For BMRB entry 18547: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 130.421 -4.821 RESID 2 (A): HA 4.300 4.300 4.701 -0.401 RESID 2 (A): C 177.600 177.600 176.515 1.085 RESID 2 (A): CA 52.600 52.600 52.175 0.425 RESID 2 (A): CB 19.200 19.200 17.247 1.953 RESID 2 (A): H 8.380 8.380 8.680 -0.300 RESID 3 (S): N 115.000 115.000 115.672 -0.672 RESID 3 (S): HA 4.390 4.390 4.516 -0.126 RESID 3 (S): C 175.100 175.100 174.256 0.844 RESID 3 (S): CA 58.500 58.500 57.274 1.226 RESID 3 (S): CB 63.800 63.800 64.508 -0.708 RESID 3 (S): H 8.250 8.250 7.736 0.514 RESID 4 (G): N 110.700 110.700 108.091 2.609 RESID 4 (G): C 174.000 174.000 174.498 -0.498 RESID 4 (G): CA 45.400 45.400 44.952 0.448 RESID 4 (G): H 8.390 8.390 8.471 -0.081 RESID 5 (Q): N 120.100 120.100 124.914 -4.814 RESID 5 (Q): HA 4.310 4.310 3.981 0.329 RESID 5 (Q): C 175.500 175.500 175.573 -0.073 RESID 5 (Q): CA 55.600 55.600 55.471 0.128 RESID 5 (Q): CB 29.700 29.700 27.987 1.713 RESID 5 (Q): H 8.190 8.190 8.488 -0.298 RESID 6 (A): N 126.000 126.000 130.108 -4.108 RESID 6 (A): HA 4.360 4.360 4.300 0.060 RESID 6 (A): C 177.300 177.300 176.411 0.889 RESID 6 (A): CA 52.300 52.300 51.623 0.677 RESID 6 (A): CB 19.200 19.200 18.537 0.663 RESID 6 (A): H 8.400 8.400 8.212 0.188 RESID 7 (T): N 119.200 119.200 120.937 -1.737 RESID 7 (T): HA 4.370 4.370 4.400 -0.030 RESID 7 (T): C 173.600 173.600 174.123 -0.523 RESID 7 (T): CA 63.200 63.200 62.702 0.498 RESID 7 (T): CB 70.600 70.600 69.599 1.002 RESID 7 (T): H 8.180 8.180 8.016 0.164 RESID 8 (E): N 127.500 127.500 127.987 -0.487 RESID 8 (E): HA 4.540 4.540 4.547 -0.007 RESID 8 (E): C 174.200 174.200 174.767 -0.567 RESID 8 (E): CA 55.100 55.100 54.257 0.843 RESID 8 (E): CB 31.900 31.900 31.456 0.444 RESID 8 (E): H 8.810 8.810 8.667 0.143 RESID 9 (R): N 122.100 122.100 127.024 -4.924 RESID 9 (R): HA 5.060 5.060 4.653 0.407 RESID 9 (R): C 175.000 175.000 175.423 -0.423 RESID 9 (R): CA 54.800 54.800 56.102 -1.302 RESID 9 (R): CB 31.600 31.600 30.494 1.106 RESID 9 (R): H 8.070 8.070 8.491 -0.421 RESID 10 (A): N 126.300 126.300 127.041 -0.741 RESID 10 (A): HA 4.640 4.640 4.688 -0.048 RESID 10 (A): C 173.800 173.800 175.039 -1.239 RESID 10 (A): CA 51.100 51.100 50.639 0.461 RESID 10 (A): CB 22.800 22.800 22.224 0.576 RESID 10 (A): H 9.390 9.390 8.978 0.412 RESID 11 (L): N 117.500 117.500 119.856 -2.356 RESID 11 (L): HA 5.790 5.790 5.605 0.185 RESID 11 (L): C 178.100 178.100 176.909 1.191 RESID 11 (L): CA 53.100 53.100 53.482 -0.382 RESID 11 (L): CB 45.400 45.400 46.758 -1.359 RESID 11 (L): H 8.280 8.280 8.396 -0.116 RESID 12 (G): N 113.400 113.400 108.296 5.104 RESID 12 (G): C 174.800 174.800 171.872 2.928 RESID 12 (G): CA 44.500 44.500 45.800 -1.300 RESID 12 (G): H 8.830 8.830 8.437 0.393 RESID 13 (R): N 119.600 119.600 119.099 0.501 RESID 13 (R): HA 5.040 5.040 5.237 -0.197 RESID 13 (R): C 174.900 174.900 174.831 0.069 RESID 13 (R): CA 55.800 55.800 54.762 1.038 RESID 13 (R): CB 33.600 33.600 33.323 0.277 RESID 13 (R): H 8.160 8.160 8.352 -0.192 RESID 14 (R): N 121.900 121.900 124.480 -2.580 RESID 14 (R): HA 4.530 4.530 4.631 -0.101 RESID 14 (R): C 174.000 174.000 174.221 -0.221 RESID 14 (R): CA 55.200 55.200 55.601 -0.401 RESID 14 (R): CB 34.700 34.700 33.376 1.324 RESID 14 (R): H 8.780 8.780 8.642 0.138 RESID 15 (T): N 121.700 121.700 120.425 1.275 RESID 15 (T): HA 4.420 4.420 4.312 0.108 RESID 15 (T): C 173.700 173.700 174.214 -0.514 RESID 15 (T): CA 63.600 63.600 63.030 0.570 RESID 15 (T): CB 68.600 68.600 69.396 -0.796 RESID 15 (T): H 8.800 8.800 8.224 0.576 RESID 16 (I): N 124.200 124.200 120.321 3.879 RESID 16 (I): HA 4.940 4.940 4.925 0.015 RESID 16 (I): CA 59.300 59.300 56.764 2.536 RESID 16 (I): CB 38.200 38.200 39.455 -1.255 RESID 16 (I): H 8.420 8.420 8.398 0.022 RESID 17 (P): HA 4.180 4.180 4.211 -0.031 RESID 17 (P): C 178.100 178.100 176.686 1.414 RESID 17 (P): CA 67.200 67.200 65.786 1.414 RESID 17 (P): CB 30.700 30.700 31.379 -0.679 RESID 18 (A): N 114.800 114.800 119.554 -4.754 RESID 18 (A): HA 4.270 4.270 4.274 -0.004 RESID 18 (A): C 177.000 177.000 177.566 -0.566 RESID 18 (A): CA 53.100 53.100 53.003 0.097 RESID 18 (A): CB 19.500 19.500 19.882 -0.382 RESID 18 (A): H 8.060 8.060 7.860 0.200 RESID 19 (G): N 107.100 107.100 105.247 1.853 RESID 19 (G): C 171.900 171.900 172.015 -0.115 RESID 19 (G): CA 44.000 44.000 44.688 -0.688 RESID 19 (G): H 8.140 8.140 7.440 0.700 RESID 20 (E): N 120.000 120.000 120.818 -0.818 RESID 20 (E): HA 4.320 4.320 4.330 -0.010 RESID 20 (E): C 175.600 175.600 175.761 -0.161 RESID 20 (E): CA 57.300 57.300 56.063 1.237 RESID 20 (E): CB 29.100 29.100 28.326 0.774 RESID 20 (E): H 8.380 8.380 8.565 -0.185 RESID 21 (A): N 129.500 129.500 127.712 1.788 RESID 21 (A): HA 4.610 4.610 4.518 0.092 RESID 21 (A): C 177.200 177.200 176.614 0.586 RESID 21 (A): CA 51.200 51.200 51.791 -0.591 RESID 21 (A): CB 22.500 22.500 20.399 2.101 RESID 21 (A): H 8.660 8.660 7.931 0.729 RESID 22 (R): N 120.400 120.400 118.922 1.478 RESID 22 (R): HA 4.950 4.950 4.903 0.047 RESID 22 (R): C 173.400 173.400 175.752 -2.352 RESID 22 (R): CA 55.500 55.500 54.783 0.717 RESID 22 (R): CB 32.500 32.500 32.873 -0.373 RESID 22 (R): H 8.090 8.090 7.994 0.096 RESID 23 (S): N 113.800 113.800 118.034 -4.234 RESID 23 (S): HA 5.560 5.560 5.496 0.064 RESID 23 (S): C 174.500 174.500 173.656 0.844 RESID 23 (S): CA 55.600 55.600 56.587 -0.987 RESID 23 (S): CB 67.300 67.300 66.220 1.080 RESID 23 (S): H 8.080 8.080 8.603 -0.523 RESID 24 (I): N 112.700 112.700 119.007 -6.307 RESID 24 (I): HA 4.950 4.950 4.845 0.105 RESID 24 (I): C 175.400 175.400 174.584 0.816 RESID 24 (I): CA 58.300 58.300 60.201 -1.901 RESID 24 (I): CB 39.900 39.900 39.006 0.894 RESID 24 (I): H 7.980 7.980 8.315 -0.335 RESID 25 (I): N 121.800 121.800 125.593 -3.793 RESID 25 (I): HA 4.960 4.960 5.052 -0.092 RESID 25 (I): C 174.800 174.800 175.156 -0.356 RESID 25 (I): CA 60.700 60.700 59.688 1.012 RESID 25 (I): CB 41.300 41.300 41.185 0.115 RESID 25 (I): H 8.960 8.960 8.535 0.425 RESID 26 (I): N 127.900 127.900 127.592 0.308 RESID 26 (I): HA 4.770 4.770 4.613 0.157 RESID 26 (I): C 175.000 175.000 174.933 0.067 RESID 26 (I): CA 59.900 59.900 60.561 -0.661 RESID 26 (I): CB 42.100 42.100 38.564 3.536 RESID 26 (I): H 9.210 9.210 9.064 0.146 RESID 27 (R): N 124.100 124.100 128.318 -4.218 RESID 27 (R): HA 5.850 5.850 5.405 0.445 RESID 27 (R): C 176.200 176.200 175.155 1.045 RESID 27 (R): CA 54.100 54.100 54.426 -0.326 RESID 27 (R): CB 32.900 32.900 31.144 1.756 RESID 27 (R): H 8.670 8.670 8.752 -0.082 RESID 28 (Q): N 122.900 122.900 124.185 -1.285 RESID 28 (Q): HA 4.710 4.710 5.097 -0.387 RESID 28 (Q): C 173.200 173.200 174.929 -1.729 RESID 28 (Q): CA 54.400 54.400 54.329 0.071 RESID 28 (Q): CB 35.200 35.200 32.004 3.196 RESID 28 (Q): H 9.310 9.310 8.173 1.137 RESID 29 (R): N 121.400 121.400 123.312 -1.912 RESID 29 (R): HA 5.260 5.260 4.766 0.494 RESID 29 (R): C 175.400 175.400 175.590 -0.190 RESID 29 (R): CA 55.100 55.100 54.101 0.999 RESID 29 (R): CB 32.500 32.500 30.537 1.964 RESID 29 (R): H 8.510 8.510 8.199 0.311 RESID 30 (Y): N 120.000 120.000 123.150 -3.150 RESID 30 (Y): HA 4.600 4.600 4.649 -0.049 RESID 30 (Y): C 175.600 175.600 175.036 0.564 RESID 30 (Y): CA 56.900 56.900 56.959 -0.059 RESID 30 (Y): CB 42.700 42.700 41.419 1.281 RESID 30 (Y): H 9.140 9.140 8.478 0.662 RESID 31 (D): N 126.400 126.400 124.597 1.803 RESID 31 (D): HA 4.880 4.880 4.909 -0.029 RESID 31 (D): C 174.500 174.500 174.954 -0.454 RESID 31 (D): CA 53.200 53.200 53.891 -0.691 RESID 31 (D): CB 39.200 39.200 39.506 -0.306 RESID 31 (D): H 9.140 9.140 8.850 0.290 RESID 32 (A): N 123.100 123.100 121.127 1.973 RESID 32 (A): HA 4.690 4.690 4.838 -0.148 RESID 32 (A): CA 50.100 50.100 48.941 1.159 RESID 32 (A): CB 20.200 20.200 20.301 -0.101 RESID 32 (A): H 7.770 7.770 7.411 0.359 RESID 33 (P): HA 4.650 4.650 4.583 0.067 RESID 33 (P): C 178.100 178.100 177.830 0.270 RESID 33 (P): CA 62.000 62.000 62.855 -0.855 RESID 33 (P): CB 33.000 33.000 32.812 0.188 RESID 34 (V): N 123.500 123.500 121.326 2.174 RESID 34 (V): HA 3.960 3.960 3.572 0.388 RESID 34 (V): C 177.500 177.500 177.458 0.042 RESID 34 (V): CA 66.000 66.000 67.014 -1.014 RESID 34 (V): CB 32.000 32.000 31.445 0.555 RESID 34 (V): H 8.570 8.570 8.209 0.361 RESID 35 (D): N 116.200 116.200 118.049 -1.849 RESID 35 (D): HA 4.290 4.290 4.258 0.032 RESID 35 (D): C 178.800 178.800 178.660 0.140 RESID 35 (D): CA 57.500 57.500 57.734 -0.234 RESID 35 (D): CB 40.400 40.400 40.259 0.141 RESID 35 (D): H 8.520 8.520 8.658 -0.138 RESID 36 (E): N 120.100 120.100 119.906 0.194 RESID 36 (E): HA 4.260 4.260 4.104 0.156 RESID 36 (E): C 179.000 179.000 178.805 0.195 RESID 36 (E): CA 58.400 58.400 59.010 -0.610 RESID 36 (E): CB 29.700 29.700 29.199 0.501 RESID 36 (E): H 7.360 7.360 7.564 -0.204 RESID 37 (V): N 121.800 121.800 118.997 2.803 RESID 37 (V): HA 3.370 3.370 3.791 -0.421 RESID 37 (V): C 177.100 177.100 177.632 -0.532 RESID 37 (V): CA 66.900 66.900 66.062 0.838 RESID 37 (V): CB 31.000 31.000 31.271 -0.272 RESID 37 (V): H 7.680 7.680 7.447 0.233 RESID 38 (W): N 119.800 119.800 122.710 -2.910 RESID 38 (W): HA 3.990 3.990 4.337 -0.347 RESID 38 (W): C 180.700 180.700 177.707 2.993 RESID 38 (W): CA 60.900 60.900 60.624 0.276 RESID 38 (W): CB 29.300 29.300 29.952 -0.652 RESID 38 (W): H 9.160 9.160 8.924 0.236 RESID 39 (S): N 116.100 116.100 115.793 0.307 RESID 39 (S): HA 4.010 4.010 4.127 -0.117 RESID 39 (S): C 175.700 175.700 176.537 -0.837 RESID 39 (S): CA 62.700 62.700 62.129 0.571 RESID 39 (S): CB 62.700 62.700 63.046 -0.346 RESID 39 (S): H 8.230 8.230 7.866 0.364 RESID 40 (A): N 122.300 122.300 123.924 -1.624 RESID 40 (A): HA 4.020 4.020 4.399 -0.379 RESID 40 (A): C 176.700 176.700 179.874 -3.174 RESID 40 (A): CA 55.200 55.200 55.184 0.016 RESID 40 (A): CB 18.800 18.800 18.297 0.503 RESID 40 (A): H 7.770 7.770 7.584 0.186 RESID 41 (C): N 109.400 109.400 115.267 -5.867 RESID 41 (C): HA 4.510 4.510 4.527 -0.017 RESID 41 (C): C 172.200 172.200 176.415 -4.215 RESID 41 (C): CA 61.100 61.100 62.001 -0.901 RESID 41 (C): CB 29.800 29.800 27.139 2.661 RESID 41 (C): H 7.080 7.080 8.202 -1.122 RESID 42 (T): N 100.100 100.100 111.141 -11.041 RESID 42 (T): HA 4.240 4.240 4.170 0.070 RESID 42 (T): C 173.500 173.500 174.436 -0.936 RESID 42 (T): CA 62.200 62.200 62.453 -0.253 RESID 42 (T): CB 71.800 71.800 69.888 1.912 RESID 42 (T): H 6.800 6.800 7.437 -0.637 RESID 43 (D): N 123.000 123.000 124.224 -1.224 RESID 43 (D): HA 5.080 5.080 4.904 0.176 RESID 43 (D): CA 50.600 50.600 51.475 -0.875 RESID 43 (D): CB 42.000 42.000 42.477 -0.478 RESID 43 (D): H 8.040 8.040 7.706 0.334 RESID 44 (P): HA 3.960 3.960 4.073 -0.113 RESID 44 (P): C 176.300 176.300 178.117 -1.817 RESID 44 (P): CA 65.900 65.900 65.585 0.315 RESID 44 (P): CB 32.700 32.700 32.015 0.685 RESID 45 (N): N 112.700 112.700 114.841 -2.141 RESID 45 (N): HA 4.520 4.520 4.497 0.023 RESID 45 (N): C 175.900 175.900 177.055 -1.155 RESID 45 (N): CA 55.100 55.100 55.623 -0.523 RESID 45 (N): CB 38.900 38.900 38.053 0.847 RESID 45 (N): H 8.160 8.160 8.743 -0.583 RESID 46 (R): N 117.700 117.700 118.346 -0.646 RESID 46 (R): HA 4.250 4.250 4.459 -0.209 RESID 46 (R): C 177.100 177.100 179.139 -2.039 RESID 46 (R): CA 58.400 58.400 57.279 1.121 RESID 46 (R): CB 31.800 31.800 30.210 1.590 RESID 46 (R): H 7.940 7.940 8.164 -0.224 RESID 47 (I): N 120.100 120.100 121.906 -1.806 RESID 47 (I): HA 3.420 3.420 3.848 -0.428 RESID 47 (I): C 177.400 177.400 176.738 0.662 RESID 47 (I): CA 64.400 64.400 64.772 -0.372 RESID 47 (I): CB 39.500 39.500 37.716 1.784 RESID 47 (I): H 8.610 8.610 7.847 0.763 RESID 48 (N): N 112.100 112.100 117.631 -5.531 RESID 48 (N): HA 3.780 3.780 4.282 -0.502 RESID 48 (N): C 175.300 175.300 176.479 -1.179 RESID 48 (N): CA 54.400 54.400 55.198 -0.798 RESID 48 (N): CB 38.200 38.200 37.664 0.536 RESID 48 (N): H 7.440 7.440 7.949 -0.509 RESID 49 (R): N 115.600 115.600 117.921 -2.321 RESID 49 (R): HA 4.120 4.120 4.117 0.003 RESID 49 (R): C 174.700 174.700 175.910 -1.210 RESID 49 (R): CA 55.900 55.900 56.177 -0.277 RESID 49 (R): CB 29.900 29.900 28.841 1.059 RESID 49 (R): H 7.370 7.370 7.279 0.091 RESID 50 (W): N 112.500 112.500 114.754 -2.254 RESID 50 (W): HA 4.860 4.860 4.954 -0.094 RESID 50 (W): C 173.400 173.400 173.824 -0.424 RESID 50 (W): CA 55.800 55.800 56.647 -0.847 RESID 50 (W): CB 31.500 31.500 31.098 0.402 RESID 50 (W): H 6.860 6.860 7.366 -0.506 RESID 51 (F): N 126.400 126.400 119.794 6.606 RESID 51 (F): HA 4.690 4.690 4.588 0.102 RESID 51 (F): C 173.000 173.000 173.452 -0.452 RESID 51 (F): CA 55.000 55.000 56.691 -1.692 RESID 51 (F): CB 37.600 37.600 41.356 -3.756 RESID 51 (F): H 7.830 7.830 7.466 0.364 RESID 52 (I): N 126.800 126.800 119.640 7.160 RESID 52 (I): HA 3.760 3.760 4.105 -0.345 RESID 52 (I): C 172.600 172.600 174.506 -1.906 RESID 52 (I): CA 59.900 59.900 59.353 0.547 RESID 52 (I): CB 41.600 41.600 40.604 0.996 RESID 52 (I): H 6.010 6.010 7.784 -1.774 RESID 53 (E): N 124.400 124.400 124.327 0.073 RESID 53 (E): HA 3.850 3.850 4.299 -0.449 RESID 53 (E): CA 54.800 54.800 53.185 1.615 RESID 53 (E): CB 31.700 31.700 28.656 3.044 RESID 53 (E): H 8.280 8.280 8.355 -0.075 RESID 54 (P): HA 4.920 4.920 4.550 0.370 RESID 54 (P): C 175.500 175.500 176.047 -0.547 RESID 54 (P): CA 62.000 62.000 62.154 -0.154 RESID 54 (P): CB 31.800 31.800 32.359 -0.559 RESID 55 (K): N 120.200 120.200 125.566 -5.366 RESID 55 (K): HA 4.780 4.780 4.704 0.076 RESID 55 (K): C 176.000 176.000 175.723 0.277 RESID 55 (K): CA 54.200 54.200 54.929 -0.729 RESID 55 (K): CB 35.300 35.300 33.446 1.854 RESID 55 (K): H 8.370 8.370 8.389 -0.019 RESID 56 (G): N 109.400 109.400 112.226 -2.826 RESID 56 (G): C 171.400 171.400 173.522 -2.122 RESID 56 (G): CA 45.400 45.400 45.409 -0.009 RESID 56 (G): H 8.640 8.640 8.457 0.183 RESID 57 (D): N 123.800 123.800 121.597 2.203 RESID 57 (D): HA 4.900 4.900 4.625 0.275 RESID 57 (D): C 175.600 175.600 177.826 -2.226 RESID 57 (D): CA 52.400 52.400 56.721 -4.321 RESID 57 (D): CB 40.700 40.700 41.730 -1.030 RESID 57 (D): H 7.790 7.790 8.176 -0.386 RESID 58 (L): N 122.800 122.800 114.347 8.453 RESID 58 (L): HA 4.270 4.270 3.952 0.318 RESID 58 (L): C 173.700 173.700 175.503 -1.803 RESID 58 (L): CA 54.500 54.500 55.917 -1.417 RESID 58 (L): CB 38.300 38.300 39.756 -1.456 RESID 58 (L): H 8.330 8.330 7.914 0.416 RESID 59 (R): N 121.800 121.800 115.025 6.775 RESID 59 (R): HA 4.710 4.710 4.786 -0.076 RESID 59 (R): CA 54.100 54.100 53.112 0.988 RESID 59 (R): CB 31.800 31.800 33.019 -1.219 RESID 59 (R): H 8.120 8.120 7.525 0.595 RESID 60 (E): N 122.800 122.800 122.966 -0.166 RESID 60 (E): HA 3.870 3.870 4.191 -0.321 RESID 60 (E): C 177.200 177.200 177.506 -0.306 RESID 60 (E): CA 60.000 60.000 56.834 3.166 RESID 60 (E): CB 30.200 30.200 29.266 0.934 RESID 60 (E): H 9.130 9.130 8.643 0.487 RESID 61 (G): N 117.100 117.100 113.527 3.573 RESID 61 (G): C 174.900 174.900 174.170 0.730 RESID 61 (G): CA 45.600 45.600 44.718 0.881 RESID 61 (G): H 8.710 8.710 8.564 0.146 RESID 62 (G): N 110.300 110.300 108.814 1.486 RESID 62 (G): C 174.200 174.200 172.196 2.004 RESID 62 (G): CA 43.400 43.400 43.461 -0.061 RESID 62 (G): H 8.760 8.760 8.002 0.758 RESID 63 (N): N 117.800 117.800 116.371 1.429 RESID 63 (N): HA 5.490 5.490 5.455 0.035 RESID 63 (N): C 171.400 171.400 173.964 -2.564 RESID 63 (N): CA 52.900 52.900 51.680 1.220 RESID 63 (N): CB 41.500 41.500 41.889 -0.389 RESID 63 (N): H 8.890 8.890 8.577 0.313 RESID 64 (F): N 113.500 113.500 113.290 0.210 RESID 64 (F): HA 5.500 5.500 5.260 0.240 RESID 64 (F): C 173.200 173.200 173.095 0.105 RESID 64 (F): CA 55.900 55.900 55.987 -0.087 RESID 64 (F): CB 44.600 44.600 42.787 1.813 RESID 64 (F): H 8.700 8.700 8.525 0.175 RESID 65 (A): N 122.200 122.200 122.863 -0.663 RESID 65 (A): HA 4.350 4.350 4.557 -0.207 RESID 65 (A): C 176.000 176.000 175.792 0.208 RESID 65 (A): CA 52.500 52.500 51.251 1.249 RESID 65 (A): CB 21.800 21.800 20.927 0.873 RESID 65 (A): H 8.690 8.690 8.434 0.256 RESID 66 (L): N 123.800 123.800 125.824 -2.024 RESID 66 (L): HA 4.520 4.520 4.314 0.206 RESID 66 (L): C 175.800 175.800 176.829 -1.029 RESID 66 (L): CA 52.500 52.500 54.296 -1.796 RESID 66 (L): CB 42.400 42.400 42.450 -0.050 RESID 66 (L): H 8.350 8.350 8.297 0.053 RESID 67 (Q): N 127.400 127.400 125.365 2.035 RESID 67 (Q): HA 3.900 3.900 4.174 -0.274 RESID 67 (Q): C 176.600 176.600 176.424 0.176 RESID 67 (Q): CA 57.800 57.800 56.210 1.590 RESID 67 (Q): CB 28.000 28.000 28.723 -0.723 RESID 67 (Q): H 8.590 8.590 8.322 0.268 RESID 68 (G): N 114.800 114.800 114.518 0.282 RESID 68 (G): C 173.700 173.700 173.188 0.512 RESID 68 (G): CA 45.700 45.700 45.157 0.543 RESID 68 (G): H 8.920 8.920 8.792 0.128 RESID 69 (N): N 124.000 124.000 117.612 6.388 RESID 69 (N): HA 4.600 4.600 4.648 -0.048 RESID 69 (N): C 173.300 173.300 172.558 0.742 RESID 69 (N): CA 52.900 52.900 53.887 -0.987 RESID 69 (N): CB 41.600 41.600 39.312 2.288 RESID 69 (N): H 8.360 8.360 7.929 0.431 RESID 70 (A): N 127.200 127.200 120.814 6.386 RESID 70 (A): HA 4.170 4.170 4.519 -0.349 RESID 70 (A): C 174.500 174.500 174.791 -0.291 RESID 70 (A): CA 52.500 52.500 51.183 1.317 RESID 70 (A): CB 18.600 18.600 21.145 -2.545 RESID 70 (A): H 8.930 8.930 7.394 1.536 RESID 71 (S): N 111.000 111.000 113.864 -2.864 RESID 71 (S): HA 4.170 4.170 5.002 -0.832 RESID 71 (S): C 170.900 170.900 174.090 -3.190 RESID 71 (S): CA 56.300 56.300 55.623 0.677 RESID 71 (S): CB 66.600 66.600 65.425 1.175 RESID 71 (S): H 7.980 7.980 8.002 -0.022 RESID 72 (G): N 102.700 102.700 106.800 -4.100 RESID 72 (G): C 171.700 171.700 171.681 0.019 RESID 72 (G): CA 46.200 46.200 45.401 0.799 RESID 72 (G): H 6.940 6.940 7.495 -0.555 RESID 73 (D): N 117.900 117.900 119.152 -1.252 RESID 73 (D): HA 5.430 5.430 5.366 0.064 RESID 73 (D): C 176.100 176.100 175.016 1.084 RESID 73 (D): CA 52.700 52.700 53.048 -0.348 RESID 73 (D): CB 43.600 43.600 45.737 -2.137 RESID 73 (D): H 8.770 8.770 8.070 0.700 RESID 74 (I): N 120.200 120.200 120.015 0.185 RESID 74 (I): HA 4.530 4.530 4.483 0.047 RESID 74 (I): C 175.600 175.600 176.163 -0.563 RESID 74 (I): CA 61.700 61.700 60.414 1.286 RESID 74 (I): CB 36.700 36.700 37.649 -0.949 RESID 74 (I): H 8.060 8.060 8.575 -0.515 RESID 75 (L): N 130.400 130.400 128.518 1.882 RESID 75 (L): HA 4.330 4.330 4.439 -0.109 RESID 75 (L): C 178.100 178.100 177.429 0.671 RESID 75 (L): CA 57.000 57.000 56.903 0.097 RESID 75 (L): CB 42.000 42.000 42.793 -0.793 RESID 75 (L): H 8.710 8.710 8.577 0.133 RESID 76 (R): N 115.700 115.700 115.575 0.125 RESID 76 (R): HA 4.840 4.840 5.167 -0.327 RESID 76 (R): C 174.900 174.900 174.458 0.442 RESID 76 (R): CA 54.700 54.700 54.202 0.498 RESID 76 (R): CB 33.900 33.900 35.096 -1.196 RESID 76 (R): H 8.130 8.130 8.027 0.103 RESID 77 (C): N 127.100 127.100 117.761 9.339 RESID 77 (C): HA 5.130 5.130 5.089 0.041 RESID 77 (C): C 171.700 171.700 173.904 -2.204 RESID 77 (C): CA 54.600 54.600 57.839 -3.239 RESID 77 (C): CB 33.000 33.000 30.566 2.434 RESID 77 (C): H 10.630 10.630 8.692 1.938 RESID 78 (E): N 128.200 128.200 124.813 3.387 RESID 78 (E): HA 4.950 4.950 4.927 0.023 RESID 78 (E): CA 52.100 52.100 52.798 -0.698 RESID 78 (E): CB 30.500 30.500 32.594 -2.094 RESID 78 (E): H 9.460 9.460 8.985 0.475 RESID 79 (P): HA 2.780 2.780 4.233 -1.453 RESID 79 (P): CA 60.500 60.500 60.830 -0.330 RESID 79 (P): CB 31.600 31.600 31.599 0.001 RESID 80 (P): HA 2.250 2.250 3.110 -0.860 RESID 80 (P): C 171.400 171.400 175.980 -4.580 RESID 80 (P): CA 63.700 63.700 61.278 2.422 RESID 80 (P): CB 30.500 30.500 31.530 -1.030 RESID 81 (R): N 113.700 113.700 117.986 -4.286 RESID 81 (R): HA 4.700 4.700 4.226 0.474 RESID 81 (R): C 176.500 176.500 176.136 0.364 RESID 81 (R): CA 57.400 57.400 57.150 0.250 RESID 81 (R): CB 34.200 34.200 31.342 2.858 RESID 81 (R): H 7.640 7.640 7.577 0.063 RESID 82 (R): N 121.000 121.000 114.415 6.585 RESID 82 (R): HA 5.700 5.700 5.398 0.302 RESID 82 (R): C 172.700 172.700 174.242 -1.542 RESID 82 (R): CA 55.900 55.900 55.356 0.544 RESID 82 (R): CB 34.100 34.100 33.715 0.385 RESID 82 (R): H 7.710 7.710 8.020 -0.310 RESID 83 (L): N 130.800 130.800 119.120 11.680 RESID 83 (L): HA 5.250 5.250 5.262 -0.012 RESID 83 (L): C 174.000 174.000 175.387 -1.387 RESID 83 (L): CA 53.700 53.700 53.246 0.454 RESID 83 (L): CB 47.100 47.100 43.919 3.180 RESID 83 (L): H 9.080 9.080 8.865 0.215 RESID 84 (T): N 124.200 124.200 117.850 6.350 RESID 84 (T): HA 5.340 5.340 5.009 0.331 RESID 84 (T): C 174.100 174.100 173.635 0.465 RESID 84 (T): CA 62.700 62.700 62.022 0.678 RESID 84 (T): CB 69.600 69.600 70.912 -1.312 RESID 84 (T): H 9.310 9.310 8.703 0.607 RESID 85 (I): N 121.600 121.600 122.314 -0.714 RESID 85 (I): HA 5.630 5.630 5.040 0.590 RESID 85 (I): C 175.000 175.000 173.554 1.446 RESID 85 (I): CA 59.300 59.300 58.958 0.342 RESID 85 (I): CB 40.900 40.900 42.129 -1.229 RESID 85 (I): H 9.700 9.700 9.251 0.449 RESID 86 (S): N 117.900 117.900 117.713 0.187 RESID 86 (S): HA 5.270 5.270 5.057 0.213 RESID 86 (S): C 172.200 172.200 173.412 -1.212 RESID 86 (S): CA 57.600 57.600 57.071 0.529 RESID 86 (S): CB 65.700 65.700 65.290 0.410 RESID 86 (S): H 9.290 9.290 8.699 0.591 RESID 87 (W): N 120.000 120.000 130.245 -10.245 RESID 87 (W): HA 5.130 5.130 5.375 -0.245 RESID 87 (W): C 175.500 175.500 174.112 1.388 RESID 87 (W): CA 57.900 57.900 55.721 2.179 RESID 87 (W): CB 31.500 31.500 32.139 -0.639 RESID 87 (W): H 7.790 7.790 8.646 -0.856 RESID 88 (V): N 132.200 132.200 129.544 2.656 RESID 88 (V): HA 4.460 4.460 4.304 0.156 RESID 88 (V): C 175.100 175.100 174.165 0.935 RESID 88 (V): CA 62.000 62.000 60.987 1.013 RESID 88 (V): CB 32.500 32.500 31.211 1.289 RESID 88 (V): H 9.620 9.620 8.564 1.056 RESID 89 (Y): N 130.300 130.300 129.554 0.746 RESID 89 (Y): HA 4.440 4.440 4.478 -0.038 RESID 89 (Y): C 173.900 173.900 175.214 -1.314 RESID 89 (Y): CA 56.800 56.800 56.959 -0.160 RESID 89 (Y): CB 42.100 42.100 40.494 1.606 RESID 89 (Y): H 9.670 9.670 8.374 1.296 RESID 90 (E): N 127.100 127.100 126.783 0.317 RESID 90 (E): HA 3.940 3.940 4.028 -0.088 RESID 90 (E): C 176.700 176.700 177.412 -0.712 RESID 90 (E): CA 58.300 58.300 57.832 0.468 RESID 90 (E): CB 29.200 29.200 29.680 -0.480 RESID 90 (E): H 8.080 8.080 8.463 -0.383 RESID 91 (G): N 113.100 113.100 114.923 -1.823 RESID 91 (G): C 173.900 173.900 174.470 -0.570 RESID 91 (G): CA 45.200 45.200 45.477 -0.277 RESID 91 (G): H 8.850 8.850 8.719 0.131 RESID 92 (K): N 120.100 120.100 122.891 -2.791 RESID 92 (K): HA 4.990 4.990 4.737 0.253 RESID 92 (K): CA 52.500 52.500 54.752 -2.252 RESID 92 (K): CB 33.200 33.200 32.562 0.638 RESID 92 (K): H 8.270 8.270 7.748 0.522 RESID 93 (P): HA 4.620 4.620 4.474 0.146 RESID 93 (P): C 176.700 176.700 176.354 0.346 RESID 93 (P): CA 62.400 62.400 62.508 -0.107 RESID 93 (P): CB 31.400 31.400 32.361 -0.961 RESID 94 (D): N 124.500 124.500 116.782 7.718 RESID 94 (D): HA 4.860 4.860 4.765 0.095 RESID 94 (D): C 177.100 177.100 176.181 0.919 RESID 94 (D): CA 55.900 55.900 54.370 1.530 RESID 94 (D): CB 40.500 40.500 41.966 -1.466 RESID 94 (D): H 8.850 8.850 8.461 0.389 RESID 95 (S): N 118.600 118.600 113.165 5.435 RESID 95 (S): HA 5.280 5.280 5.241 0.039 RESID 95 (S): C 173.700 173.700 172.572 1.128 RESID 95 (S): CA 57.900 57.900 57.125 0.775 RESID 95 (S): CB 65.600 65.600 67.840 -2.240 RESID 95 (S): H 9.260 9.260 8.258 1.002 RESID 96 (E): N 124.100 124.100 122.699 1.401 RESID 96 (E): HA 5.180 5.180 4.906 0.274 RESID 96 (E): C 172.400 172.400 175.330 -2.930 RESID 96 (E): CA 57.200 57.200 55.233 1.967 RESID 96 (E): CB 36.100 36.100 31.906 4.194 RESID 96 (E): H 8.620 8.620 8.414 0.206 RESID 97 (V): N 128.100 128.100 127.070 1.030 RESID 97 (V): HA 4.770 4.770 4.907 -0.137 RESID 97 (V): C 173.100 173.100 174.459 -1.359 RESID 97 (V): CA 60.100 60.100 60.683 -0.583 RESID 97 (V): CB 34.200 34.200 34.448 -0.248 RESID 97 (V): H 9.180 9.180 8.927 0.253 RESID 98 (E): N 126.200 126.200 122.505 3.695 RESID 98 (E): HA 5.580 5.580 5.005 0.575 RESID 98 (E): C 172.100 172.100 173.962 -1.862 RESID 98 (E): CA 54.200 54.200 54.303 -0.103 RESID 98 (E): CB 35.200 35.200 34.035 1.165 RESID 98 (E): H 9.300 9.300 8.683 0.617 RESID 99 (L): N 128.600 128.600 122.490 6.110 RESID 99 (L): HA 5.080 5.080 5.004 0.076 RESID 99 (L): C 175.100 175.100 174.603 0.497 RESID 99 (L): CA 52.700 52.700 53.661 -0.961 RESID 99 (L): CB 46.400 46.400 45.357 1.043 RESID 99 (L): H 9.330 9.330 8.408 0.922 RESID 100 (R): N 124.700 124.700 125.904 -1.204 RESID 100 (R): HA 5.390 5.390 5.138 0.252 RESID 100 (R): C 175.400 175.400 173.671 1.729 RESID 100 (R): CA 54.600 54.600 54.887 -0.287 RESID 100 (R): CB 34.100 34.100 34.629 -0.529 RESID 100 (R): H 9.430 9.430 8.818 0.612 RESID 101 (L): N 122.900 122.900 126.374 -3.474 RESID 101 (L): HA 5.620 5.620 5.320 0.300 RESID 101 (L): C 177.100 177.100 174.819 2.281 RESID 101 (L): CA 53.000 53.000 53.762 -0.762 RESID 101 (L): CB 44.900 44.900 45.929 -1.029 RESID 101 (L): H 9.120 9.120 8.855 0.265 RESID 102 (S): N 113.800 113.800 117.048 -3.248 RESID 102 (S): HA 4.690 4.690 4.688 0.002 RESID 102 (S): C 172.700 172.700 173.224 -0.524 RESID 102 (S): CA 57.000 57.000 56.477 0.523 RESID 102 (S): CB 65.700 65.700 65.271 0.429 RESID 102 (S): H 8.770 8.770 8.243 0.527 RESID 103 (E): N 123.400 123.400 127.395 -3.995 RESID 103 (E): HA 4.440 4.440 4.134 0.306 RESID 103 (E): C 176.600 176.600 176.056 0.544 RESID 103 (E): CA 57.500 57.500 57.110 0.390 RESID 103 (E): CB 30.200 30.200 30.247 -0.047 RESID 103 (E): H 9.200 9.200 8.838 0.362 RESID 104 (E): N 126.500 126.500 124.953 1.547 RESID 104 (E): HA 4.450 4.450 4.495 -0.045 RESID 104 (E): C 175.600 175.600 175.626 -0.026 RESID 104 (E): CA 55.700 55.700 55.804 -0.104 RESID 104 (E): CB 31.300 31.300 30.699 0.601 RESID 104 (E): H 8.110 8.110 8.257 -0.147 RESID 105 (G): N 118.000 118.000 114.632 3.368 RESID 105 (G): C 174.700 174.700 174.061 0.639 RESID 105 (G): CA 47.100 47.100 46.518 0.582 RESID 105 (G): H 9.030 9.030 8.457 0.573 RESID 106 (D): N 126.200 126.200 126.825 -0.625 RESID 106 (D): HA 4.750 4.750 4.773 -0.023 RESID 106 (D): C 175.600 175.600 175.341 0.259 RESID 106 (D): CA 54.300 54.300 53.532 0.768 RESID 106 (D): CB 40.800 40.800 40.781 0.019 RESID 106 (D): H 8.800 8.800 8.496 0.304 RESID 107 (G): N 109.500 109.500 105.959 3.541 RESID 107 (G): C 174.400 174.400 172.088 2.312 RESID 107 (G): CA 44.800 44.800 45.416 -0.616 RESID 107 (G): H 8.040 8.040 7.369 0.671 RESID 108 (T): N 120.400 120.400 115.096 5.304 RESID 108 (T): HA 4.970 4.970 4.811 0.159 RESID 108 (T): C 173.000 173.000 172.778 0.222 RESID 108 (T): CA 63.500 63.500 62.017 1.484 RESID 108 (T): CB 73.000 73.000 72.235 0.765 RESID 108 (T): H 9.010 9.010 8.580 0.430 RESID 109 (L): N 129.000 129.000 129.323 -0.323 RESID 109 (L): HA 4.790 4.790 4.508 0.282 RESID 109 (L): C 173.500 173.500 174.495 -0.995 RESID 109 (L): CA 54.300 54.300 54.299 0.001 RESID 109 (L): CB 42.900 42.900 42.750 0.150 RESID 109 (L): H 9.410 9.410 8.773 0.637 RESID 110 (L): N 132.200 132.200 130.121 2.079 RESID 110 (L): HA 4.820 4.820 4.811 0.009 RESID 110 (L): C 174.100 174.100 175.154 -1.054 RESID 110 (L): CA 54.900 54.900 54.547 0.353 RESID 110 (L): CB 45.300 45.300 43.776 1.524 RESID 110 (L): H 9.430 9.430 8.600 0.830 RESID 111 (E): N 125.800 125.800 125.983 -0.183 RESID 111 (E): HA 5.530 5.530 4.867 0.663 RESID 111 (E): C 173.500 173.500 174.626 -1.126 RESID 111 (E): CA 54.500 54.500 54.820 -0.320 RESID 111 (E): CB 33.100 33.100 31.547 1.553 RESID 111 (E): H 8.970 8.970 9.008 -0.038 RESID 112 (L): N 127.300 127.300 127.415 -0.115 RESID 112 (L): HA 5.030 5.030 5.104 -0.074 RESID 112 (L): C 173.700 173.700 174.202 -0.502 RESID 112 (L): CA 53.200 53.200 53.297 -0.097 RESID 112 (L): CB 45.400 45.400 45.288 0.112 RESID 112 (L): H 8.950 8.950 8.734 0.216 RESID 113 (E): N 127.900 127.900 127.422 0.478 RESID 113 (E): HA 5.750 5.750 5.288 0.462 RESID 113 (E): C 174.200 174.200 174.262 -0.062 RESID 113 (E): CA 52.900 52.900 53.960 -1.060 RESID 113 (E): CB 33.300 33.300 33.735 -0.435 RESID 113 (E): H 9.350 9.350 8.619 0.731 RESID 114 (H): N 128.200 128.200 125.735 2.465 RESID 114 (H): HA 5.240 5.240 4.746 0.494 RESID 114 (H): C 173.900 173.900 172.734 1.166 RESID 114 (H): CA 54.300 54.300 54.649 -0.349 RESID 114 (H): CB 34.600 34.600 33.284 1.316 RESID 114 (H): H 8.770 8.770 8.639 0.131 RESID 115 (A): N 128.600 128.600 131.484 -2.884 RESID 115 (A): HA 5.150 5.150 5.376 -0.226 RESID 115 (A): C 175.400 175.400 175.953 -0.553 RESID 115 (A): CA 50.100 50.100 50.302 -0.202 RESID 115 (A): CB 22.500 22.500 20.710 1.790 RESID 115 (A): H 9.360 9.360 8.265 1.095 RESID 116 (T): N 115.800 115.800 119.970 -4.170 RESID 116 (T): HA 4.960 4.960 4.965 -0.005 RESID 116 (T): C 172.200 172.200 175.970 -3.770 RESID 116 (T): CA 58.800 58.800 59.513 -0.713 RESID 116 (T): CB 69.200 69.200 71.772 -2.572 RESID 116 (T): H 8.760 8.760 8.146 0.614 RESID 117 (T): N 116.000 116.000 116.833 -0.833 RESID 117 (T): HA 4.390 4.390 4.279 0.111 RESID 117 (T): C 174.400 174.400 175.003 -0.603 RESID 117 (T): CA 62.900 62.900 64.007 -1.107 RESID 117 (T): CB 68.800 68.800 68.708 0.092 RESID 117 (T): H 8.460 8.460 8.986 -0.526 RESID 118 (S): N 116.400 116.400 117.852 -1.452 RESID 118 (S): HA 4.890 4.890 4.555 0.335 RESID 118 (S): C 174.700 174.700 174.941 -0.241 RESID 118 (S): CA 55.400 55.400 56.653 -1.253 RESID 118 (S): CB 63.000 63.000 64.044 -1.044 RESID 118 (S): H 7.730 7.730 7.610 0.120 RESID 119 (E): N 130.300 130.300 129.314 0.986 RESID 119 (E): HA 3.940 3.940 3.977 -0.037 RESID 119 (E): C 178.400 178.400 178.153 0.247 RESID 119 (E): CA 59.900 59.900 59.392 0.508 RESID 119 (E): CB 29.700 29.700 29.662 0.038 RESID 119 (E): H 9.000 9.000 9.153 -0.153 RESID 120 (Q): N 117.300 117.300 118.335 -1.035 RESID 120 (Q): HA 4.120 4.120 4.050 0.070 RESID 120 (Q): C 177.900 177.900 178.449 -0.549 RESID 120 (Q): CA 58.400 58.400 58.424 -0.024 RESID 120 (Q): CB 28.000 28.000 28.547 -0.547 RESID 120 (Q): H 8.410 8.410 8.090 0.320 RESID 121 (M): N 118.300 118.300 119.846 -1.546 RESID 121 (M): HA 4.240 4.240 4.124 0.116 RESID 121 (M): C 176.400 176.400 177.837 -1.437 RESID 121 (M): CA 57.300 57.300 58.538 -1.238 RESID 121 (M): CB 32.400 32.400 32.649 -0.249 RESID 121 (M): H 7.640 7.640 7.570 0.070 RESID 122 (L): N 118.700 118.700 119.583 -0.883 RESID 122 (L): HA 3.630 3.630 3.803 -0.173 RESID 122 (L): C 177.100 177.100 179.153 -2.053 RESID 122 (L): CA 58.300 58.300 57.715 0.585 RESID 122 (L): CB 41.900 41.900 41.478 0.422 RESID 122 (L): H 7.470 7.470 7.850 -0.380 RESID 123 (V): N 114.600 114.600 118.825 -4.225 RESID 123 (V): HA 3.360 3.360 3.594 -0.234 RESID 123 (V): C 176.700 176.700 177.723 -1.023 RESID 123 (V): CA 66.600 66.600 67.257 -0.657 RESID 123 (V): CB 31.800 31.800 31.515 0.285 RESID 123 (V): H 7.040 7.040 7.516 -0.476 RESID 124 (E): N 116.700 116.700 119.926 -3.226 RESID 124 (E): HA 3.900 3.900 3.905 -0.005 RESID 124 (E): C 180.700 180.700 178.822 1.878 RESID 124 (E): CA 59.300 59.300 59.529 -0.229 RESID 124 (E): CB 29.900 29.900 29.776 0.124 RESID 124 (E): H 7.200 7.200 7.511 -0.311 RESID 125 (V): N 114.700 114.700 116.071 -1.371 RESID 125 (V): HA 3.930 3.930 3.472 0.458 RESID 125 (V): C 177.900 177.900 177.617 0.283 RESID 125 (V): CA 63.800 63.800 65.470 -1.670 RESID 125 (V): CB 30.400 30.400 30.406 -0.006 RESID 125 (V): H 8.620 8.620 8.136 0.484 RESID 126 (G): N 112.200 112.200 107.708 4.492 RESID 126 (G): C 174.800 174.800 175.931 -1.131 RESID 126 (G): CA 47.200 47.200 46.618 0.582 RESID 126 (G): H 7.750 7.750 7.431 0.319 RESID 127 (V): N 119.100 119.100 122.784 -3.684 RESID 127 (V): HA 3.510 3.510 3.776 -0.266 RESID 127 (V): C 179.100 179.100 178.034 1.066 RESID 127 (V): CA 67.400 67.400 65.793 1.607 RESID 127 (V): CB 32.500 32.500 31.689 0.811 RESID 127 (V): H 7.680 7.680 7.264 0.416 RESID 128 (G): N 106.300 106.300 106.815 -0.515 RESID 128 (G): C 177.900 177.900 175.836 2.064 RESID 128 (G): CA 47.300 47.300 46.840 0.459 RESID 128 (G): H 8.210 8.210 7.976 0.234 RESID 129 (W): N 122.500 122.500 121.875 0.625 RESID 129 (W): HA 4.890 4.890 4.464 0.426 RESID 129 (W): C 179.100 179.100 178.356 0.744 RESID 129 (W): CA 59.800 59.800 59.537 0.263 RESID 129 (W): CB 30.100 30.100 29.778 0.322 RESID 129 (W): H 8.880 8.880 8.138 0.742 RESID 130 (E): N 119.000 119.000 118.714 0.286 RESID 130 (E): HA 4.020 4.020 4.074 -0.054 RESID 130 (E): C 179.300 179.300 179.117 0.183 RESID 130 (E): CA 62.900 62.900 59.246 3.654 RESID 130 (E): CB 30.600 30.600 29.439 1.161 RESID 130 (E): H 8.210 8.210 7.976 0.234 RESID 131 (M): N 117.100 117.100 120.508 -3.408 RESID 131 (M): HA 4.330 4.330 4.430 -0.100 RESID 131 (M): C 178.500 178.500 177.479 1.021 RESID 131 (M): CA 57.700 57.700 58.920 -1.220 RESID 131 (M): CB 30.600 30.600 33.076 -2.476 RESID 131 (M): H 8.210 8.210 8.269 -0.059 RESID 132 (A): N 121.400 121.400 123.067 -1.667 RESID 132 (A): HA 4.720 4.720 4.856 -0.136 RESID 132 (A): C 180.900 180.900 180.159 0.741 RESID 132 (A): CA 55.700 55.700 55.158 0.542 RESID 132 (A): CB 18.200 18.200 18.953 -0.753 RESID 132 (A): H 7.910 7.910 7.849 0.061 RESID 133 (L): N 117.200 117.200 116.890 0.310 RESID 133 (L): HA 4.150 4.150 4.247 -0.097 RESID 133 (L): C 180.300 180.300 179.281 1.019 RESID 133 (L): CA 57.300 57.300 57.109 0.191 RESID 133 (L): CB 40.600 40.600 40.367 0.233 RESID 133 (L): H 9.190 9.190 8.558 0.632 RESID 134 (D): N 122.600 122.600 122.566 0.034 RESID 134 (D): HA 4.580 4.580 4.423 0.157 RESID 134 (D): C 179.900 179.900 178.742 1.158 RESID 134 (D): CA 57.800 57.800 57.767 0.033 RESID 134 (D): CB 39.800 39.800 40.590 -0.790 RESID 134 (D): H 7.930 7.930 7.933 -0.003 RESID 135 (F): N 119.300 119.300 118.608 0.692 RESID 135 (F): HA 4.580 4.580 4.483 0.097 RESID 135 (F): C 178.000 178.000 178.467 -0.467 RESID 135 (F): CA 61.700 61.700 60.565 1.135 RESID 135 (F): CB 39.400 39.400 38.572 0.828 RESID 135 (F): H 7.690 7.690 7.685 0.005 RESID 136 (L): N 124.400 124.400 121.339 3.061 RESID 136 (L): HA 3.200 3.200 4.203 -1.003 RESID 136 (L): C 178.800 178.800 178.319 0.481 RESID 136 (L): CA 58.400 58.400 56.647 1.753 RESID 136 (L): CB 38.800 38.800 40.971 -2.171 RESID 136 (L): H 7.930 7.930 8.618 -0.688 RESID 137 (G): N 104.200 104.200 107.295 -3.095 RESID 137 (G): C 176.100 176.100 176.079 0.021 RESID 137 (G): CA 47.900 47.900 47.504 0.397 RESID 137 (G): H 8.340 8.340 8.091 0.249 RESID 138 (M): N 119.300 119.300 120.857 -1.557 RESID 138 (M): HA 4.090 4.090 4.254 -0.164 RESID 138 (M): C 177.700 177.700 178.333 -0.633 RESID 138 (M): CA 59.400 59.400 59.205 0.196 RESID 138 (M): CB 34.500 34.500 32.741 1.759 RESID 138 (M): H 7.550 7.550 7.876 -0.326 RESID 139 (F): N 120.400 120.400 119.860 0.540 RESID 139 (F): HA 4.380 4.380 4.331 0.049 RESID 139 (F): C 179.100 179.100 176.738 2.362 RESID 139 (F): CA 60.800 60.800 60.537 0.263 RESID 139 (F): CB 39.200 39.200 39.453 -0.253 RESID 139 (F): H 8.600 8.600 7.909 0.691 RESID 140 (I): N 121.300 121.300 117.839 3.461 RESID 140 (I): HA 3.420 3.420 3.615 -0.195 RESID 140 (I): C 177.500 177.500 176.656 0.844 RESID 140 (I): CA 63.100 63.100 63.045 0.055 RESID 140 (I): CB 37.100 37.100 38.028 -0.928 RESID 140 (I): H 8.780 8.780 8.022 0.758 RESID 141 (R): N 116.500 116.500 119.423 -2.923 RESID 141 (R): HA 4.220 4.220 4.501 -0.281 RESID 141 (R): C 176.700 176.700 174.903 1.797 RESID 141 (R): CA 57.500 57.500 55.388 2.112 RESID 141 (R): CB 31.500 31.500 31.431 0.069 RESID 141 (R): H 7.730 7.730 7.801 -0.071 RESID 142 (G): N 106.800 106.800 112.254 -5.454 RESID 142 (G): C 174.900 174.900 173.525 1.375 RESID 142 (G): CA 45.700 45.700 45.978 -0.278 RESID 142 (G): H 7.570 7.570 8.464 -0.894 RESID 143 (D): N 119.400 119.400 119.256 0.144 RESID 143 (D): HA 4.780 4.780 4.638 0.142 RESID 143 (D): C 175.400 175.400 173.671 1.729 RESID 143 (D): CA 54.200 54.200 55.075 -0.875 RESID 143 (D): CB 42.100 42.100 41.836 0.264 RESID 143 (D): H 8.290 8.290 8.260 0.030 RESID 144 (L): N 121.300 121.300 125.757 -4.457 RESID 144 (L): HA 4.810 4.810 4.880 -0.070 RESID 144 (L): CA 52.800 52.800 53.362 -0.562 RESID 144 (L): CB 42.500 42.500 42.856 -0.356 RESID 144 (L): H 8.010 8.010 8.426 -0.416 RESID 145 (P): HA 4.480 4.480 4.636 -0.156 RESID 145 (P): C 177.600 177.600 176.735 0.865 RESID 145 (P): CA 63.500 63.500 63.271 0.229 RESID 145 (P): CB 32.200 32.200 32.663 -0.463 RESID 146 (G): N 108.900 108.900 107.456 1.444 RESID 146 (G): C 174.300 174.300 174.224 0.076 RESID 146 (G): CA 45.100 45.100 44.928 0.172 RESID 146 (G): H 8.530 8.530 7.594 0.936 RESID 147 (G): N 108.800 108.800 110.982 -2.182 RESID 147 (G): CA 44.500 44.500 44.366 0.134 RESID 147 (G): H 8.080 8.080 8.308 -0.228 RESID 148 (P): HA 4.440 4.440 4.307 0.133 RESID 148 (P): C 176.800 176.800 176.073 0.727 RESID 148 (P): CA 63.000 63.000 64.139 -1.139 RESID 148 (P): CB 32.100 32.100 32.206 -0.106 RESID 149 (V): N 121.400 121.400 115.090 6.310 RESID 149 (V): HA 4.390 4.390 4.492 -0.102 RESID 149 (V): CA 59.800 59.800 58.454 1.346 RESID 149 (V): CB 32.600 32.600 31.643 0.957 RESID 149 (V): H 8.220 8.220 7.606 0.614 RESID 150 (P): HA 4.380 4.380 4.086 0.294 RESID 150 (P): C 177.200 177.200 176.525 0.675 RESID 150 (P): CA 63.300 63.300 64.377 -1.077 RESID 150 (P): CB 32.100 32.100 32.482 -0.382 RESID 151 (E): N 120.700 120.700 118.705 1.995 RESID 151 (E): HA 4.170 4.170 4.503 -0.333 RESID 151 (E): CA 57.400 57.400 56.350 1.050 RESID 151 (E): CB 29.900 29.900 29.870 0.030 RESID 151 (E): H 8.620 8.620 8.214 0.406 RESID 152 (D): N 119.900 119.900 121.501 -1.601 RESID 152 (D): HA 4.570 4.570 4.734 -0.164 RESID 152 (D): C 176.000 176.000 175.460 0.540 RESID 152 (D): CA 54.200 54.200 54.328 -0.128 RESID 152 (D): CB 41.000 41.000 40.771 0.229 RESID 152 (D): H 8.250 8.250 8.142 0.108 RESID 153 (A): N 124.000 124.000 123.242 0.758 RESID 153 (A): HA 4.270 4.270 4.477 -0.207 RESID 153 (A): C 177.400 177.400 176.283 1.117 RESID 153 (A): CA 52.700 52.700 52.259 0.441 RESID 153 (A): CB 19.200 19.200 20.134 -0.934 RESID 153 (A): H 8.040 8.040 8.454 -0.414 RESID 154 (A): N 122.600 122.600 121.282 1.318 RESID 154 (A): HA 4.260 4.260 4.547 -0.287 RESID 154 (A): C 177.900 177.900 175.799 2.101 RESID 154 (A): CA 52.600 52.600 51.964 0.636 RESID 154 (A): CB 19.300 19.300 19.530 -0.230 RESID 154 (A): H 8.190 8.190 7.982 0.208 RESID 155 (E): N 119.400 119.400 125.784 -6.384 RESID 155 (E): HA 4.220 4.220 4.360 -0.140 RESID 155 (E): C 176.200 176.200 177.142 -0.942 RESID 155 (E): CA 56.500 56.500 56.776 -0.276 RESID 155 (E): CB 30.300 30.300 30.338 -0.038 RESID 155 (E): H 8.190 8.190 8.607 -0.417 RESID 156 (E): N 121.000 121.000 120.350 0.650 RESID 156 (E): HA 4.240 4.240 3.971 0.269 RESID 156 (E): C 175.800 175.800 176.416 -0.616 RESID 156 (E): CA 56.300 56.300 58.748 -2.448 RESID 156 (E): CB 30.300 30.300 29.029 1.271 RESID 156 (E): H 8.230 8.230 8.937 -0.707 RESID 157 (F): N 121.400 121.400 121.031 0.369 RESID 157 (F): HA 4.590 4.590 4.740 -0.150 RESID 157 (F): C 175.100 175.100 173.777 1.323 RESID 157 (F): CA 57.700 57.700 58.012 -0.312 RESID 157 (F): CB 39.900 39.900 39.959 -0.059 RESID 157 (F): H 8.240 8.240 8.002 0.238 RESID 158 (E): N 124.400 124.400 127.167 -2.767 RESID 158 (E): HA 4.600 4.600 4.607 -0.007 RESID 158 (E): CA 53.700 53.700 52.429 1.271 RESID 158 (E): CB 30.400 30.400 30.622 -0.223 RESID 158 (E): H 8.130 8.130 8.306 -0.176 RESID 159 (P): HA 4.460 4.460 3.952 0.508 RESID 159 (P): C 176.200 176.200 175.579 0.621 RESID 159 (P): CA 62.800 62.800 63.791 -0.991 RESID 159 (P): CB 32.300 32.300 31.233 1.067 RESID 160 (S): N 118.600 118.600 119.818 -1.218 RESID 160 (S): HA 4.780 4.780 4.674 0.106 RESID 160 (S): CA 56.200 56.200 55.670 0.530 RESID 160 (S): CB 63.200 63.200 64.491 -1.291 RESID 160 (S): H 8.290 8.290 7.665 0.625 RESID 161 (P): HA 4.350 4.350 4.171 0.179 RESID 161 (P): C 179.400 179.400 178.635 0.765 RESID 161 (P): CA 65.500 65.500 65.298 0.202 RESID 161 (P): CB 31.700 31.700 31.969 -0.269 RESID 162 (E): N 118.300 118.300 118.149 0.151 RESID 162 (E): HA 4.160 4.160 4.069 0.091 RESID 162 (E): C 178.300 178.300 178.844 -0.544 RESID 162 (E): CA 59.300 59.300 59.388 -0.088 RESID 162 (E): CB 29.400 29.400 29.117 0.283 RESID 162 (E): H 8.540 8.540 8.863 -0.323 RESID 163 (M): N 119.400 119.400 117.727 1.673 RESID 163 (M): HA 4.260 4.260 4.369 -0.109 RESID 163 (M): C 179.200 179.200 178.861 0.339 RESID 163 (M): CA 58.200 58.200 57.706 0.494 RESID 163 (M): CB 32.500 32.500 31.651 0.849 RESID 163 (M): H 7.830 7.830 7.953 -0.123 RESID 164 (M): N 119.300 119.300 119.250 0.050 RESID 164 (M): HA 4.260 4.260 4.166 0.094 RESID 164 (M): C 178.600 178.600 178.619 -0.019 RESID 164 (M): CA 58.200 58.200 59.935 -1.735 RESID 164 (M): CB 31.900 31.900 32.558 -0.658 RESID 164 (M): H 8.320 8.320 8.568 -0.248 RESID 165 (R): N 121.200 121.200 119.427 1.773 RESID 165 (R): HA 4.160 4.160 4.120 0.040 RESID 165 (R): C 178.800 178.800 178.649 0.151 RESID 165 (R): CA 59.400 59.400 59.362 0.038 RESID 165 (R): CB 29.900 29.900 29.529 0.371 RESID 165 (R): H 8.020 8.020 7.640 0.380 RESID 166 (I): N 120.500 120.500 120.063 0.437 RESID 166 (I): HA 3.920 3.920 3.724 0.196 RESID 166 (I): C 178.500 178.500 178.148 0.352 RESID 166 (I): CA 64.500 64.500 65.158 -0.658 RESID 166 (I): CB 37.900 37.900 37.664 0.236 RESID 166 (I): H 8.110 8.110 8.301 -0.191 RESID 167 (S): N 116.300 116.300 116.270 0.030 RESID 167 (S): HA 4.240 4.240 4.177 0.063 RESID 167 (S): C 177.300 177.300 176.802 0.498 RESID 167 (S): CA 62.500 62.500 61.632 0.868 RESID 167 (S): CB 62.800 62.800 63.092 -0.292 RESID 167 (S): H 8.290 8.290 7.890 0.400 RESID 168 (Q): N 123.300 123.300 122.644 0.656 RESID 168 (Q): HA 4.110 4.110 3.984 0.126 RESID 168 (Q): C 178.600 178.600 178.555 0.045 RESID 168 (Q): CA 59.200 59.200 59.212 -0.012 RESID 168 (Q): CB 28.000 28.000 28.705 -0.705 RESID 168 (Q): H 8.080 8.080 8.190 -0.110 RESID 169 (E): N 121.200 121.200 118.623 2.577 RESID 169 (E): HA 4.090 4.090 3.956 0.134 RESID 169 (E): C 180.500 180.500 179.392 1.108 RESID 169 (E): CA 59.500 59.500 59.352 0.148 RESID 169 (E): CB 29.700 29.700 28.987 0.713 RESID 169 (E): H 8.380 8.380 8.288 0.092 RESID 170 (R): N 120.800 120.800 117.769 3.031 RESID 170 (R): HA 4.010 4.010 4.173 -0.163 RESID 170 (R): C 178.100 178.100 179.102 -1.002 RESID 170 (R): CA 59.900 59.900 58.529 1.371 RESID 170 (R): CB 30.600 30.600 29.971 0.628 RESID 170 (R): H 8.670 8.670 7.861 0.809 RESID 171 (G): N 108.200 108.200 106.152 2.048 RESID 171 (G): C 176.600 176.600 176.517 0.083 RESID 171 (G): CA 47.800 47.800 46.251 1.549 RESID 171 (G): H 8.550 8.550 8.288 0.262 RESID 172 (E): N 121.900 121.900 122.487 -0.587 RESID 172 (E): HA 4.110 4.110 4.106 0.004 RESID 172 (E): C 179.300 179.300 178.594 0.706 RESID 172 (E): CA 59.300 59.300 58.998 0.302 RESID 172 (E): CB 29.300 29.300 29.117 0.183 RESID 172 (E): H 8.190 8.190 8.377 -0.187 RESID 173 (A): N 123.500 123.500 122.403 1.097 RESID 173 (A): HA 4.150 4.150 4.001 0.149 RESID 173 (A): C 181.500 181.500 179.513 1.987 RESID 173 (A): CA 55.000 55.000 54.887 0.113 RESID 173 (A): CB 17.100 17.100 17.945 -0.845 RESID 173 (A): H 7.800 7.800 7.518 0.282 RESID 174 (W): N 118.100 118.100 117.804 0.296 RESID 174 (W): HA 4.540 4.540 4.198 0.342 RESID 174 (W): C 178.500 178.500 178.423 0.077 RESID 174 (W): CA 60.600 60.600 59.817 0.783 RESID 174 (W): CB 30.800 30.800 29.175 1.625 RESID 174 (W): H 8.400 8.400 7.543 0.857 RESID 175 (A): N 121.700 121.700 122.214 -0.514 RESID 175 (A): HA 3.920 3.920 3.778 0.142 RESID 175 (A): C 179.600 179.600 178.885 0.715 RESID 175 (A): CA 55.600 55.600 54.677 0.923 RESID 175 (A): CB 17.900 17.900 17.708 0.192 RESID 175 (A): H 8.800 8.800 8.016 0.784 RESID 176 (A): N 119.000 119.000 121.270 -2.270 RESID 176 (A): HA 4.190 4.190 3.997 0.193 RESID 176 (A): C 180.300 180.300 179.713 0.587 RESID 176 (A): CA 54.800 54.800 55.041 -0.242 RESID 176 (A): CB 17.900 17.900 18.238 -0.338 RESID 176 (A): H 7.860 7.860 7.550 0.310 RESID 177 (L): N 118.500 118.500 116.893 1.607 RESID 177 (L): HA 4.210 4.210 3.960 0.250 RESID 177 (L): C 179.400 179.400 179.223 0.177 RESID 177 (L): CA 57.600 57.600 57.517 0.083 RESID 177 (L): CB 42.700 42.700 42.031 0.669 RESID 177 (L): H 7.460 7.460 7.987 -0.527 RESID 178 (V): N 118.500 118.500 118.620 -0.120 RESID 178 (V): HA 3.660 3.660 3.713 -0.053 RESID 178 (V): C 177.600 177.600 177.170 0.430 RESID 178 (V): CA 66.000 66.000 64.828 1.172 RESID 178 (V): CB 32.400 32.400 31.981 0.419 RESID 178 (V): H 8.640 8.640 7.440 1.200 RESID 179 (H): N 116.000 116.000 118.458 -2.458 RESID 179 (H): HA 4.780 4.780 4.754 0.026 RESID 179 (H): C 175.300 175.300 176.798 -1.498 RESID 179 (H): CA 56.200 56.200 58.022 -1.822 RESID 179 (H): CB 28.500 28.500 29.360 -0.860 RESID 179 (H): H 8.150 8.150 7.896 0.254 RESID 180 (S): N 115.000 115.000 114.089 0.911 RESID 180 (S): HA 4.480 4.480 4.505 -0.025 RESID 180 (S): C 175.100 175.100 176.338 -1.238 RESID 180 (S): CA 59.500 59.500 60.548 -1.048 RESID 180 (S): CB 64.000 64.000 63.662 0.338 RESID 180 (S): H 7.820 7.820 7.642 0.178 RESID 181 (G): N 111.100 111.100 110.110 0.990 RESID 181 (G): C 173.400 173.400 174.744 -1.344 RESID 181 (G): CA 45.500 45.500 45.569 -0.069 RESID 181 (G): H 8.330 8.330 7.858 0.472 N HA C CA CB H RESID 3 (S): -0.672 -0.126 0.844 1.226 -0.708 0.514 RESID 4 (G): 2.609 ----- -0.498 0.448 ----- -0.081 RESID 5 (Q): -4.814 0.329 -0.073 0.128 1.713 -0.298 RESID 6 (A): -4.108 0.060 0.889 0.677 0.663 0.188 RESID 7 (T): -1.737 -0.030 -0.523 0.498 1.002 0.164 RESID 8 (E): -0.487 -0.007 -0.567 0.843 0.444 0.143 RESID 9 (R): -4.924 0.407 -0.423 -1.302 1.106 -0.421 RESID 10 (A): -0.741 -0.048 -1.239 0.461 0.576 0.412 RESID 11 (L): -2.356 0.185 1.191 -0.382 -1.359 -0.116 RESID 12 (G): 5.104 ----- 2.928 -1.300 ----- 0.393 RESID 13 (R): 0.501 -0.197 0.069 1.038 0.277 -0.192 RESID 14 (R): -2.580 -0.101 -0.221 -0.401 1.324 0.138 RESID 15 (T): 1.275 0.108 -0.514 0.570 -0.796 0.576 RESID 16 (I): 3.879 0.015 ----- 2.536 -1.255 0.022 RESID 17 (P): ----- -0.031 1.414 1.414 -0.679 ----- RESID 18 (A): -4.754 -0.004 -0.566 0.097 -0.382 0.200 RESID 19 (G): 1.853 ----- -0.115 -0.688 ----- 0.700 RESID 20 (E): -0.818 -0.010 -0.161 1.237 0.774 -0.185 RESID 21 (A): 1.788 0.092 0.586 -0.591 2.101 0.729 RESID 22 (R): 1.478 0.047 -2.352 0.717 -0.373 0.096 RESID 23 (S): -4.234 0.064 0.844 -0.987 1.080 -0.523 RESID 24 (I): -6.307 0.105 0.816 -1.901 0.894 -0.335 RESID 25 (I): -3.793 -0.092 -0.356 1.012 0.115 0.425 RESID 26 (I): 0.308 0.157 0.067 -0.661 3.536 0.146 RESID 27 (R): -4.218 0.445 1.045 -0.326 1.756 -0.082 RESID 28 (Q): -1.285 -0.387 -1.729 0.071 3.196 1.137 RESID 29 (R): -1.912 0.494 -0.190 0.999 1.964 0.311 RESID 30 (Y): -3.150 -0.049 0.564 -0.059 1.281 0.662 RESID 31 (D): 1.803 -0.029 -0.454 -0.691 -0.306 0.290 RESID 32 (A): 1.973 -0.148 ----- 1.159 -0.101 0.359 RESID 33 (P): ----- 0.067 0.270 -0.855 0.188 ----- RESID 34 (V): 2.174 0.388 0.042 -1.014 0.555 0.361 RESID 35 (D): -1.849 0.032 0.140 -0.234 0.141 -0.138 RESID 36 (E): 0.194 0.156 0.195 -0.610 0.501 -0.204 RESID 37 (V): 2.803 -0.421 -0.532 0.838 -0.272 0.233 RESID 38 (W): -2.910 -0.347 2.993 0.276 -0.652 0.236 RESID 39 (S): 0.307 -0.117 -0.837 0.571 -0.346 0.364 RESID 40 (A): -1.624 -0.379 -3.174 0.016 0.503 0.186 RESID 41 (C): -5.867 -0.017 -4.215 -0.901 2.661 -1.122 RESID 42 (T): -11.041 0.070 -0.936 -0.253 1.912 -0.637 RESID 43 (D): -1.224 0.176 ----- -0.875 -0.478 0.334 RESID 44 (P): ----- -0.113 -1.817 0.315 0.685 ----- RESID 45 (N): -2.141 0.023 -1.155 -0.523 0.847 -0.583 RESID 46 (R): -0.646 -0.209 -2.039 1.121 1.590 -0.224 RESID 47 (I): -1.806 -0.428 0.662 -0.372 1.784 0.763 RESID 48 (N): -5.531 -0.502 -1.179 -0.798 0.536 -0.509 RESID 49 (R): -2.321 0.003 -1.210 -0.277 1.059 0.091 RESID 50 (W): -2.254 -0.094 -0.424 -0.847 0.402 -0.506 RESID 51 (F): 6.606 0.102 -0.452 -1.692 -3.756 0.364 RESID 52 (I): 7.160 -0.345 -1.906 0.547 0.996 -1.774 RESID 53 (E): 0.073 -0.449 ----- 1.615 3.044 -0.075 RESID 54 (P): ----- 0.370 -0.547 -0.154 -0.559 ----- RESID 55 (K): -5.366 0.076 0.277 -0.729 1.854 -0.019 RESID 56 (G): -2.826 ----- -2.122 -0.009 ----- 0.183 RESID 57 (D): 2.203 0.275 -2.226 -4.321 -1.030 -0.386 RESID 58 (L): 8.453 0.318 -1.803 -1.417 -1.456 0.416 RESID 59 (R): 6.775 -0.076 ----- 0.988 -1.219 0.595 RESID 60 (E): -0.166 -0.321 -0.306 3.166 0.934 0.487 RESID 61 (G): 3.573 ----- 0.730 0.881 ----- 0.146 RESID 62 (G): 1.486 ----- 2.004 -0.061 ----- 0.758 RESID 63 (N): 1.429 0.035 -2.564 1.220 -0.389 0.313 RESID 64 (F): 0.210 0.240 0.105 -0.087 1.813 0.175 RESID 65 (A): -0.663 -0.207 0.208 1.249 0.873 0.256 RESID 66 (L): -2.024 0.206 -1.029 -1.796 -0.050 0.053 RESID 67 (Q): 2.035 -0.274 0.176 1.590 -0.723 0.268 RESID 68 (G): 0.282 ----- 0.512 0.543 ----- 0.128 RESID 69 (N): 6.388 -0.048 0.742 -0.987 2.288 0.431 RESID 70 (A): 6.386 -0.349 -0.291 1.317 -2.545 1.536 RESID 71 (S): -2.864 -0.832 -3.190 0.677 1.175 -0.022 RESID 72 (G): -4.100 ----- 0.019 0.799 ----- -0.555 RESID 73 (D): -1.252 0.064 1.084 -0.348 -2.137 0.700 RESID 74 (I): 0.185 0.047 -0.563 1.286 -0.949 -0.515 RESID 75 (L): 1.882 -0.109 0.671 0.097 -0.793 0.133 RESID 76 (R): 0.125 -0.327 0.442 0.498 -1.196 0.103 RESID 77 (C): 9.339 0.041 -2.204 -3.239 2.434 1.938 RESID 78 (E): 3.387 0.023 ----- -0.698 -2.094 0.475 RESID 79 (P): ----- -1.453 ----- -0.330 0.001 ----- RESID 80 (P): ----- -0.860 -4.580 2.422 -1.030 ----- RESID 81 (R): -4.286 0.474 0.364 0.250 2.858 0.063 RESID 82 (R): 6.585 0.302 -1.542 0.544 0.385 -0.310 RESID 83 (L): 11.680 -0.012 -1.387 0.454 3.180 0.215 RESID 84 (T): 6.350 0.331 0.465 0.678 -1.312 0.607 RESID 85 (I): -0.714 0.590 1.446 0.342 -1.229 0.449 RESID 86 (S): 0.187 0.213 -1.212 0.529 0.410 0.591 RESID 87 (W): -10.245 -0.245 1.388 2.179 -0.639 -0.856 RESID 88 (V): 2.656 0.156 0.935 1.013 1.289 1.056 RESID 89 (Y): 0.746 -0.038 -1.314 -0.160 1.606 1.296 RESID 90 (E): 0.317 -0.088 -0.712 0.468 -0.480 -0.383 RESID 91 (G): -1.823 ----- -0.570 -0.277 ----- 0.131 RESID 92 (K): -2.791 0.253 ----- -2.252 0.638 0.522 RESID 93 (P): ----- 0.146 0.346 -0.107 -0.961 ----- RESID 94 (D): 7.718 0.095 0.919 1.530 -1.466 0.389 RESID 95 (S): 5.435 0.039 1.128 0.775 -2.240 1.002 RESID 96 (E): 1.401 0.274 -2.930 1.967 4.194 0.206 RESID 97 (V): 1.030 -0.137 -1.359 -0.583 -0.248 0.253 RESID 98 (E): 3.695 0.575 -1.862 -0.103 1.165 0.617 RESID 99 (L): 6.110 0.076 0.497 -0.961 1.043 0.922 RESID 100 (R): -1.204 0.252 1.729 -0.287 -0.529 0.612 RESID 101 (L): -3.474 0.300 2.281 -0.762 -1.029 0.265 RESID 102 (S): -3.248 0.002 -0.524 0.523 0.429 0.527 RESID 103 (E): -3.995 0.306 0.544 0.390 -0.047 0.362 RESID 104 (E): 1.547 -0.045 -0.026 -0.104 0.601 -0.147 RESID 105 (G): 3.368 ----- 0.639 0.582 ----- 0.573 RESID 106 (D): -0.625 -0.023 0.259 0.768 0.019 0.304 RESID 107 (G): 3.541 ----- 2.312 -0.616 ----- 0.671 RESID 108 (T): 5.304 0.159 0.222 1.484 0.765 0.430 RESID 109 (L): -0.323 0.282 -0.995 0.001 0.150 0.637 RESID 110 (L): 2.079 0.009 -1.054 0.353 1.524 0.830 RESID 111 (E): -0.183 0.663 -1.126 -0.320 1.553 -0.038 RESID 112 (L): -0.115 -0.074 -0.502 -0.097 0.112 0.216 RESID 113 (E): 0.478 0.462 -0.062 -1.060 -0.435 0.731 RESID 114 (H): 2.465 0.494 1.166 -0.349 1.316 0.131 RESID 115 (A): -2.884 -0.226 -0.553 -0.202 1.790 1.095 RESID 116 (T): -4.170 -0.005 -3.770 -0.713 -2.572 0.614 RESID 117 (T): -0.833 0.111 -0.603 -1.107 0.092 -0.526 RESID 118 (S): -1.452 0.335 -0.241 -1.253 -1.044 0.120 RESID 119 (E): 0.986 -0.037 0.247 0.508 0.038 -0.153 RESID 120 (Q): -1.035 0.070 -0.549 -0.024 -0.547 0.320 RESID 121 (M): -1.546 0.116 -1.437 -1.238 -0.249 0.070 RESID 122 (L): -0.883 -0.173 -2.053 0.585 0.422 -0.380 RESID 123 (V): -4.225 -0.234 -1.023 -0.657 0.285 -0.476 RESID 124 (E): -3.226 -0.005 1.878 -0.229 0.124 -0.311 RESID 125 (V): -1.371 0.458 0.283 -1.670 -0.006 0.484 RESID 126 (G): 4.492 ----- -1.131 0.582 ----- 0.319 RESID 127 (V): -3.684 -0.266 1.066 1.607 0.811 0.416 RESID 128 (G): -0.515 ----- 2.064 0.459 ----- 0.234 RESID 129 (W): 0.625 0.426 0.744 0.263 0.322 0.742 RESID 130 (E): 0.286 -0.054 0.183 3.654 1.161 0.234 RESID 131 (M): -3.408 -0.100 1.021 -1.220 -2.476 -0.059 RESID 132 (A): -1.667 -0.136 0.741 0.542 -0.753 0.061 RESID 133 (L): 0.310 -0.097 1.019 0.191 0.233 0.632 RESID 134 (D): 0.034 0.157 1.158 0.033 -0.790 -0.003 RESID 135 (F): 0.692 0.097 -0.467 1.135 0.828 0.005 RESID 136 (L): 3.061 -1.003 0.481 1.753 -2.171 -0.688 RESID 137 (G): -3.095 ----- 0.021 0.397 ----- 0.249 RESID 138 (M): -1.557 -0.164 -0.633 0.196 1.759 -0.326 RESID 139 (F): 0.540 0.049 2.362 0.263 -0.253 0.691 RESID 140 (I): 3.461 -0.195 0.844 0.055 -0.928 0.758 RESID 141 (R): -2.923 -0.281 1.797 2.112 0.069 -0.071 RESID 142 (G): -5.454 ----- 1.375 -0.278 ----- -0.894 RESID 143 (D): 0.144 0.142 1.729 -0.875 0.264 0.030 RESID 144 (L): -4.457 -0.070 ----- -0.562 -0.356 -0.416 RESID 145 (P): ----- -0.156 0.865 0.229 -0.463 ----- RESID 146 (G): 1.444 ----- 0.076 0.172 ----- 0.936 RESID 147 (G): -2.182 ----- ----- 0.134 ----- -0.228 RESID 148 (P): ----- 0.133 0.727 -1.139 -0.106 ----- RESID 149 (V): 6.310 -0.102 ----- 1.346 0.957 0.614 RESID 150 (P): ----- 0.294 0.675 -1.077 -0.382 ----- RESID 151 (E): 1.995 -0.333 ----- 1.050 0.030 0.406 RESID 152 (D): -1.601 -0.164 0.540 -0.128 0.229 0.108 RESID 153 (A): 0.758 -0.207 1.117 0.441 -0.934 -0.414 RESID 154 (A): 1.318 -0.287 2.101 0.636 -0.230 0.208 RESID 155 (E): -6.384 -0.140 -0.942 -0.276 -0.038 -0.417 RESID 156 (E): 0.650 0.269 -0.616 -2.448 1.271 -0.707 RESID 157 (F): 0.369 -0.150 1.323 -0.312 -0.059 0.238 RESID 158 (E): -2.767 -0.007 ----- 1.271 -0.223 -0.176 RESID 159 (P): ----- 0.508 0.621 -0.991 1.067 ----- RESID 160 (S): -1.218 0.106 ----- 0.530 -1.291 0.625 RESID 161 (P): ----- 0.179 0.765 0.202 -0.269 ----- RESID 162 (E): 0.151 0.091 -0.544 -0.088 0.283 -0.323 RESID 163 (M): 1.673 -0.109 0.339 0.494 0.849 -0.123 RESID 164 (M): 0.050 0.094 -0.019 -1.735 -0.658 -0.248 RESID 165 (R): 1.773 0.040 0.151 0.038 0.371 0.380 RESID 166 (I): 0.437 0.196 0.352 -0.658 0.236 -0.191 RESID 167 (S): 0.030 0.063 0.498 0.868 -0.292 0.400 RESID 168 (Q): 0.656 0.126 0.045 -0.012 -0.705 -0.110 RESID 169 (E): 2.577 0.134 1.108 0.148 0.713 0.092 RESID 170 (R): 3.031 -0.163 -1.002 1.371 0.628 0.809 RESID 171 (G): 2.048 ----- 0.083 1.549 ----- 0.262 RESID 172 (E): -0.587 0.004 0.706 0.302 0.183 -0.187 RESID 173 (A): 1.097 0.149 1.987 0.113 -0.845 0.282 RESID 174 (W): 0.296 0.342 0.077 0.783 1.625 0.857 RESID 175 (A): -0.514 0.142 0.715 0.923 0.192 0.784 RESID 176 (A): -2.270 0.193 0.587 -0.242 -0.338 0.310 RESID 177 (L): 1.607 0.250 0.177 0.083 0.669 -0.527 RESID 178 (V): -0.120 -0.053 0.430 1.172 0.419 1.200 RESID 179 (H): -2.458 0.026 -1.498 -1.822 -0.860 0.254 RESID 180 (S): 0.911 -0.025 -1.238 -1.048 0.338 0.178 RESID 181 (G): 0.990 ----- -1.344 -0.069 ----- 0.472 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 168 Average Difference: 0.025 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 199 Average Difference: -0.034 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 166 Average Difference: 0.077 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 180 Average Difference: -0.099 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 161 Average Difference: -0.236 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 168 Average Difference: -0.186 +/- 0.498 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 128.261 -2.661 RESID 2 (A): HA 4.300 4.300 4.230 0.070 RESID 2 (A): C 177.600 177.600 177.066 0.534 RESID 2 (A): CA 52.600 52.600 52.417 0.182 RESID 2 (A): CB 19.200 19.200 18.717 0.483 RESID 2 (A): H 8.380 8.380 8.397 -0.017 RESID 3 (S): N 115.000 115.000 117.099 -2.099 RESID 3 (S): HA 4.390 4.390 4.390 0.000 RESID 3 (S): C 175.100 175.100 174.881 0.219 RESID 3 (S): CA 58.500 58.500 57.246 1.254 RESID 3 (S): CB 63.800 63.800 62.345 1.455 RESID 3 (S): H 8.250 8.250 8.397 -0.147 RESID 4 (G): N 110.700 110.700 111.307 -0.607 RESID 4 (G): C 174.000 174.000 173.989 0.011 RESID 4 (G): CA 45.400 45.400 44.702 0.698 RESID 4 (G): H 8.390 8.390 7.971 0.419 RESID 5 (Q): N 120.100 120.100 125.760 -5.660 RESID 5 (Q): HA 4.310 4.310 4.173 0.137 RESID 5 (Q): C 175.500 175.500 175.593 -0.093 RESID 5 (Q): CA 55.600 55.600 54.105 1.495 RESID 5 (Q): CB 29.700 29.700 26.745 2.955 RESID 5 (Q): H 8.190 8.190 8.319 -0.129 RESID 6 (A): N 126.000 126.000 129.956 -3.956 RESID 6 (A): HA 4.360 4.360 4.320 0.040 RESID 6 (A): C 177.300 177.300 176.533 0.767 RESID 6 (A): CA 52.300 52.300 51.359 0.941 RESID 6 (A): CB 19.200 19.200 18.042 1.158 RESID 6 (A): H 8.400 8.400 8.027 0.373 RESID 7 (T): N 119.200 119.200 121.108 -1.908 RESID 7 (T): HA 4.370 4.370 4.628 -0.258 RESID 7 (T): C 173.600 173.600 174.281 -0.681 RESID 7 (T): CA 63.200 63.200 63.216 -0.016 RESID 7 (T): CB 70.600 70.600 69.124 1.476 RESID 7 (T): H 8.180 8.180 7.837 0.343 RESID 8 (E): N 127.500 127.500 128.651 -1.151 RESID 8 (E): HA 4.540 4.540 4.580 -0.040 RESID 8 (E): C 174.200 174.200 175.496 -1.296 RESID 8 (E): CA 55.100 55.100 54.926 0.174 RESID 8 (E): CB 31.900 31.900 31.599 0.301 RESID 8 (E): H 8.810 8.810 8.438 0.372 RESID 9 (R): N 122.100 122.100 125.462 -3.362 RESID 9 (R): HA 5.060 5.060 4.270 0.790 RESID 9 (R): C 175.000 175.000 175.567 -0.567 RESID 9 (R): CA 54.800 54.800 56.999 -2.199 RESID 9 (R): CB 31.600 31.600 30.454 1.146 RESID 9 (R): H 8.070 8.070 8.745 -0.675 RESID 10 (A): N 126.300 126.300 127.862 -1.562 RESID 10 (A): HA 4.640 4.640 4.688 -0.048 RESID 10 (A): C 173.800 173.800 175.040 -1.240 RESID 10 (A): CA 51.100 51.100 51.546 -0.446 RESID 10 (A): CB 22.800 22.800 22.199 0.601 RESID 10 (A): H 9.390 9.390 8.701 0.689 RESID 11 (L): N 117.500 117.500 120.100 -2.600 RESID 11 (L): HA 5.790 5.790 5.446 0.344 RESID 11 (L): C 178.100 178.100 175.719 2.381 RESID 11 (L): CA 53.100 53.100 53.888 -0.788 RESID 11 (L): CB 45.400 45.400 46.266 -0.866 RESID 11 (L): H 8.280 8.280 8.288 -0.008 RESID 12 (G): N 113.400 113.400 110.571 2.829 RESID 12 (G): C 174.800 174.800 171.791 3.009 RESID 12 (G): CA 44.500 44.500 45.709 -1.209 RESID 12 (G): H 8.830 8.830 8.950 -0.120 RESID 13 (R): N 119.600 119.600 118.045 1.555 RESID 13 (R): HA 5.040 5.040 4.680 0.360 RESID 13 (R): C 174.900 174.900 174.244 0.656 RESID 13 (R): CA 55.800 55.800 55.035 0.765 RESID 13 (R): CB 33.600 33.600 33.573 0.027 RESID 13 (R): H 8.160 8.160 8.228 -0.068 RESID 14 (R): N 121.900 121.900 121.497 0.403 RESID 14 (R): HA 4.530 4.530 4.633 -0.103 RESID 14 (R): C 174.000 174.000 174.373 -0.373 RESID 14 (R): CA 55.200 55.200 55.208 -0.007 RESID 14 (R): CB 34.700 34.700 33.261 1.439 RESID 14 (R): H 8.780 8.780 8.725 0.055 RESID 15 (T): N 121.700 121.700 122.459 -0.759 RESID 15 (T): HA 4.420 4.420 4.433 -0.013 RESID 15 (T): C 173.700 173.700 174.434 -0.734 RESID 15 (T): CA 63.600 63.600 63.369 0.231 RESID 15 (T): CB 68.600 68.600 69.336 -0.736 RESID 15 (T): H 8.800 8.800 8.445 0.355 RESID 16 (I): N 124.200 124.200 121.253 2.947 RESID 16 (I): HA 4.940 4.940 4.915 0.025 RESID 16 (I): CA 59.300 59.300 56.821 2.479 RESID 16 (I): CB 38.200 38.200 39.946 -1.746 RESID 16 (I): H 8.420 8.420 8.564 -0.144 RESID 17 (P): HA 4.180 4.180 4.241 -0.061 RESID 17 (P): C 178.100 178.100 176.775 1.325 RESID 17 (P): CA 67.200 67.200 65.512 1.688 RESID 17 (P): CB 30.700 30.700 31.273 -0.573 RESID 18 (A): N 114.800 114.800 120.121 -5.321 RESID 18 (A): HA 4.270 4.270 4.198 0.072 RESID 18 (A): C 177.000 177.000 177.627 -0.627 RESID 18 (A): CA 53.100 53.100 53.239 -0.139 RESID 18 (A): CB 19.500 19.500 19.722 -0.222 RESID 18 (A): H 8.060 8.060 8.153 -0.093 RESID 19 (G): N 107.100 107.100 105.438 1.662 RESID 19 (G): C 171.900 171.900 171.993 -0.093 RESID 19 (G): CA 44.000 44.000 44.815 -0.815 RESID 19 (G): H 8.140 8.140 7.457 0.683 RESID 20 (E): N 120.000 120.000 120.821 -0.821 RESID 20 (E): HA 4.320 4.320 4.725 -0.405 RESID 20 (E): C 175.600 175.600 175.149 0.451 RESID 20 (E): CA 57.300 57.300 56.251 1.049 RESID 20 (E): CB 29.100 29.100 30.425 -1.325 RESID 20 (E): H 8.380 8.380 8.565 -0.185 RESID 21 (A): N 129.500 129.500 125.925 3.575 RESID 21 (A): HA 4.610 4.610 4.731 -0.121 RESID 21 (A): C 177.200 177.200 175.859 1.341 RESID 21 (A): CA 51.200 51.200 51.054 0.146 RESID 21 (A): CB 22.500 22.500 22.535 -0.035 RESID 21 (A): H 8.660 8.660 8.116 0.544 RESID 22 (R): N 120.400 120.400 119.188 1.212 RESID 22 (R): HA 4.950 4.950 4.685 0.265 RESID 22 (R): C 173.400 173.400 175.603 -2.203 RESID 22 (R): CA 55.500 55.500 54.285 1.215 RESID 22 (R): CB 32.500 32.500 32.589 -0.089 RESID 22 (R): H 8.090 8.090 8.199 -0.109 RESID 23 (S): N 113.800 113.800 115.260 -1.460 RESID 23 (S): HA 5.560 5.560 5.495 0.065 RESID 23 (S): C 174.500 174.500 173.232 1.268 RESID 23 (S): CA 55.600 55.600 56.683 -1.083 RESID 23 (S): CB 67.300 67.300 65.492 1.808 RESID 23 (S): H 8.080 8.080 8.375 -0.295 RESID 24 (I): N 112.700 112.700 122.983 -10.283 RESID 24 (I): HA 4.950 4.950 4.556 0.394 RESID 24 (I): C 175.400 175.400 174.208 1.192 RESID 24 (I): CA 58.300 58.300 60.502 -2.203 RESID 24 (I): CB 39.900 39.900 38.478 1.421 RESID 24 (I): H 7.980 7.980 8.564 -0.584 RESID 25 (I): N 121.800 121.800 127.072 -5.272 RESID 25 (I): HA 4.960 4.960 5.002 -0.042 RESID 25 (I): C 174.800 174.800 175.117 -0.317 RESID 25 (I): CA 60.700 60.700 59.395 1.305 RESID 25 (I): CB 41.300 41.300 39.396 1.904 RESID 25 (I): H 8.960 8.960 8.158 0.802 RESID 26 (I): N 127.900 127.900 128.474 -0.574 RESID 26 (I): HA 4.770 4.770 4.730 0.040 RESID 26 (I): C 175.000 175.000 175.409 -0.409 RESID 26 (I): CA 59.900 59.900 60.452 -0.552 RESID 26 (I): CB 42.100 42.100 38.016 4.085 RESID 26 (I): H 9.210 9.210 8.197 1.013 RESID 27 (R): N 124.100 124.100 127.586 -3.486 RESID 27 (R): HA 5.850 5.850 5.483 0.367 RESID 27 (R): C 176.200 176.200 175.719 0.481 RESID 27 (R): CA 54.100 54.100 54.792 -0.692 RESID 27 (R): CB 32.900 32.900 33.078 -0.177 RESID 27 (R): H 8.670 8.670 8.664 0.006 RESID 28 (Q): N 122.900 122.900 119.461 3.439 RESID 28 (Q): HA 4.710 4.710 4.691 0.019 RESID 28 (Q): C 173.200 173.200 173.952 -0.752 RESID 28 (Q): CA 54.400 54.400 55.723 -1.323 RESID 28 (Q): CB 35.200 35.200 32.649 2.551 RESID 28 (Q): H 9.310 9.310 8.482 0.828 RESID 29 (R): N 121.400 121.400 127.526 -6.126 RESID 29 (R): HA 5.260 5.260 4.916 0.344 RESID 29 (R): C 175.400 175.400 175.840 -0.440 RESID 29 (R): CA 55.100 55.100 54.354 0.746 RESID 29 (R): CB 32.500 32.500 30.173 2.327 RESID 29 (R): H 8.510 8.510 8.122 0.388 RESID 30 (Y): N 120.000 120.000 124.985 -4.985 RESID 30 (Y): HA 4.600 4.600 4.408 0.192 RESID 30 (Y): C 175.600 175.600 174.672 0.928 RESID 30 (Y): CA 56.900 56.900 58.178 -1.278 RESID 30 (Y): CB 42.700 42.700 39.475 3.225 RESID 30 (Y): H 9.140 9.140 8.698 0.442 RESID 31 (D): N 126.400 126.400 124.677 1.723 RESID 31 (D): HA 4.880 4.880 4.876 0.004 RESID 31 (D): C 174.500 174.500 174.784 -0.284 RESID 31 (D): CA 53.200 53.200 53.340 -0.140 RESID 31 (D): CB 39.200 39.200 40.242 -1.042 RESID 31 (D): H 9.140 9.140 8.751 0.389 RESID 32 (A): N 123.100 123.100 126.138 -3.038 RESID 32 (A): HA 4.690 4.690 4.573 0.117 RESID 32 (A): CA 50.100 50.100 50.892 -0.792 RESID 32 (A): CB 20.200 20.200 20.274 -0.074 RESID 32 (A): H 7.770 7.770 7.867 -0.097 RESID 33 (P): HA 4.650 4.650 4.716 -0.066 RESID 33 (P): C 178.100 178.100 177.736 0.364 RESID 33 (P): CA 62.000 62.000 62.764 -0.764 RESID 33 (P): CB 33.000 33.000 33.023 -0.023 RESID 34 (V): N 123.500 123.500 122.115 1.385 RESID 34 (V): HA 3.960 3.960 3.530 0.430 RESID 34 (V): C 177.500 177.500 177.362 0.138 RESID 34 (V): CA 66.000 66.000 66.825 -0.825 RESID 34 (V): CB 32.000 32.000 31.442 0.558 RESID 34 (V): H 8.570 8.570 8.209 0.361 RESID 35 (D): N 116.200 116.200 118.896 -2.696 RESID 35 (D): HA 4.290 4.290 4.272 0.018 RESID 35 (D): C 178.800 178.800 178.673 0.127 RESID 35 (D): CA 57.500 57.500 57.733 -0.233 RESID 35 (D): CB 40.400 40.400 40.264 0.136 RESID 35 (D): H 8.520 8.520 8.645 -0.125 RESID 36 (E): N 120.100 120.100 118.760 1.340 RESID 36 (E): HA 4.260 4.260 4.235 0.025 RESID 36 (E): C 179.000 179.000 179.217 -0.217 RESID 36 (E): CA 58.400 58.400 58.556 -0.155 RESID 36 (E): CB 29.700 29.700 29.981 -0.281 RESID 36 (E): H 7.360 7.360 7.693 -0.333 RESID 37 (V): N 121.800 121.800 119.748 2.052 RESID 37 (V): HA 3.370 3.370 3.680 -0.310 RESID 37 (V): C 177.100 177.100 177.428 -0.328 RESID 37 (V): CA 66.900 66.900 66.015 0.885 RESID 37 (V): CB 31.000 31.000 31.043 -0.043 RESID 37 (V): H 7.680 7.680 7.790 -0.110 RESID 38 (W): N 119.800 119.800 122.329 -2.529 RESID 38 (W): HA 3.990 3.990 4.437 -0.447 RESID 38 (W): C 180.700 180.700 177.477 3.223 RESID 38 (W): CA 60.900 60.900 60.207 0.693 RESID 38 (W): CB 29.300 29.300 29.925 -0.625 RESID 38 (W): H 9.160 9.160 8.902 0.258 RESID 39 (S): N 116.100 116.100 116.821 -0.721 RESID 39 (S): HA 4.010 4.010 4.453 -0.443 RESID 39 (S): C 175.700 175.700 176.741 -1.041 RESID 39 (S): CA 62.700 62.700 61.941 0.760 RESID 39 (S): CB 62.700 62.700 62.613 0.087 RESID 39 (S): H 8.230 8.230 7.897 0.333 RESID 40 (A): N 122.300 122.300 123.692 -1.392 RESID 40 (A): HA 4.020 4.020 4.304 -0.284 RESID 40 (A): C 176.700 176.700 180.049 -3.349 RESID 40 (A): CA 55.200 55.200 55.264 -0.064 RESID 40 (A): CB 18.800 18.800 18.227 0.573 RESID 40 (A): H 7.770 7.770 7.789 -0.019 RESID 41 (C): N 109.400 109.400 116.409 -7.009 RESID 41 (C): HA 4.510 4.510 4.395 0.115 RESID 41 (C): C 172.200 172.200 176.032 -3.832 RESID 41 (C): CA 61.100 61.100 62.171 -1.071 RESID 41 (C): CB 29.800 29.800 27.370 2.430 RESID 41 (C): H 7.080 7.080 8.102 -1.022 RESID 42 (T): N 100.100 100.100 112.611 -12.511 RESID 42 (T): HA 4.240 4.240 4.168 0.072 RESID 42 (T): C 173.500 173.500 174.467 -0.967 RESID 42 (T): CA 62.200 62.200 62.990 -0.790 RESID 42 (T): CB 71.800 71.800 69.640 2.160 RESID 42 (T): H 6.800 6.800 7.426 -0.626 RESID 43 (D): N 123.000 123.000 124.972 -1.972 RESID 43 (D): HA 5.080 5.080 4.796 0.284 RESID 43 (D): CA 50.600 50.600 53.492 -2.892 RESID 43 (D): CB 42.000 42.000 41.030 0.970 RESID 43 (D): H 8.040 8.040 7.745 0.295 RESID 44 (P): HA 3.960 3.960 4.023 -0.063 RESID 44 (P): C 176.300 176.300 178.177 -1.877 RESID 44 (P): CA 65.900 65.900 65.808 0.091 RESID 44 (P): CB 32.700 32.700 32.054 0.646 RESID 45 (N): N 112.700 112.700 114.228 -1.528 RESID 45 (N): HA 4.520 4.520 4.508 0.012 RESID 45 (N): C 175.900 175.900 176.693 -0.793 RESID 45 (N): CA 55.100 55.100 55.348 -0.248 RESID 45 (N): CB 38.900 38.900 38.546 0.354 RESID 45 (N): H 8.160 8.160 8.642 -0.482 RESID 46 (R): N 117.700 117.700 117.868 -0.168 RESID 46 (R): HA 4.250 4.250 4.435 -0.185 RESID 46 (R): C 177.100 177.100 178.596 -1.496 RESID 46 (R): CA 58.400 58.400 57.231 1.169 RESID 46 (R): CB 31.800 31.800 30.887 0.913 RESID 46 (R): H 7.940 7.940 7.858 0.082 RESID 47 (I): N 120.100 120.100 120.933 -0.833 RESID 47 (I): HA 3.420 3.420 3.368 0.052 RESID 47 (I): C 177.400 177.400 176.452 0.948 RESID 47 (I): CA 64.400 64.400 64.627 -0.227 RESID 47 (I): CB 39.500 39.500 37.591 1.909 RESID 47 (I): H 8.610 8.610 7.913 0.697 RESID 48 (N): N 112.100 112.100 115.540 -3.440 RESID 48 (N): HA 3.780 3.780 4.245 -0.465 RESID 48 (N): C 175.300 175.300 176.123 -0.823 RESID 48 (N): CA 54.400 54.400 54.366 0.034 RESID 48 (N): CB 38.200 38.200 37.697 0.503 RESID 48 (N): H 7.440 7.440 7.820 -0.380 RESID 49 (R): N 115.600 115.600 119.950 -4.350 RESID 49 (R): HA 4.120 4.120 4.204 -0.084 RESID 49 (R): C 174.700 174.700 176.656 -1.956 RESID 49 (R): CA 55.900 55.900 57.622 -1.722 RESID 49 (R): CB 29.900 29.900 30.528 -0.628 RESID 49 (R): H 7.370 7.370 7.394 -0.024 RESID 50 (W): N 112.500 112.500 115.576 -3.076 RESID 50 (W): HA 4.860 4.860 4.548 0.312 RESID 50 (W): C 173.400 173.400 175.168 -1.768 RESID 50 (W): CA 55.800 55.800 56.910 -1.110 RESID 50 (W): CB 31.500 31.500 29.992 1.508 RESID 50 (W): H 6.860 6.860 7.131 -0.271 RESID 51 (F): N 126.400 126.400 119.320 7.080 RESID 51 (F): HA 4.690 4.690 4.589 0.101 RESID 51 (F): C 173.000 173.000 173.643 -0.643 RESID 51 (F): CA 55.000 55.000 57.032 -2.032 RESID 51 (F): CB 37.600 37.600 40.899 -3.299 RESID 51 (F): H 7.830 7.830 7.414 0.416 RESID 52 (I): N 126.800 126.800 120.001 6.799 RESID 52 (I): HA 3.760 3.760 4.125 -0.365 RESID 52 (I): C 172.600 172.600 174.396 -1.796 RESID 52 (I): CA 59.900 59.900 59.313 0.587 RESID 52 (I): CB 41.600 41.600 41.148 0.452 RESID 52 (I): H 6.010 6.010 7.572 -1.562 RESID 53 (E): N 124.400 124.400 123.000 1.400 RESID 53 (E): HA 3.850 3.850 4.320 -0.470 RESID 53 (E): CA 54.800 54.800 53.861 0.939 RESID 53 (E): CB 31.700 31.700 28.737 2.963 RESID 53 (E): H 8.280 8.280 8.354 -0.074 RESID 54 (P): HA 4.920 4.920 5.113 -0.193 RESID 54 (P): C 175.500 175.500 176.229 -0.729 RESID 54 (P): CA 62.000 62.000 61.558 0.442 RESID 54 (P): CB 31.800 31.800 33.385 -1.585 RESID 55 (K): N 120.200 120.200 123.408 -3.208 RESID 55 (K): HA 4.780 4.780 4.669 0.111 RESID 55 (K): C 176.000 176.000 175.178 0.822 RESID 55 (K): CA 54.200 54.200 55.210 -1.010 RESID 55 (K): CB 35.300 35.300 35.510 -0.210 RESID 55 (K): H 8.370 8.370 8.938 -0.568 RESID 56 (G): N 109.400 109.400 113.499 -4.099 RESID 56 (G): C 171.400 171.400 173.651 -2.251 RESID 56 (G): CA 45.400 45.400 45.330 0.071 RESID 56 (G): H 8.640 8.640 8.175 0.465 RESID 57 (D): N 123.800 123.800 121.931 1.869 RESID 57 (D): HA 4.900 4.900 4.616 0.284 RESID 57 (D): C 175.600 175.600 177.486 -1.886 RESID 57 (D): CA 52.400 52.400 55.987 -3.587 RESID 57 (D): CB 40.700 40.700 41.679 -0.979 RESID 57 (D): H 7.790 7.790 8.347 -0.557 RESID 58 (L): N 122.800 122.800 115.479 7.321 RESID 58 (L): HA 4.270 4.270 3.969 0.301 RESID 58 (L): C 173.700 173.700 175.300 -1.600 RESID 58 (L): CA 54.500 54.500 55.613 -1.113 RESID 58 (L): CB 38.300 38.300 40.624 -2.324 RESID 58 (L): H 8.330 8.330 7.882 0.448 RESID 59 (R): N 121.800 121.800 117.323 4.477 RESID 59 (R): HA 4.710 4.710 4.727 -0.017 RESID 59 (R): CA 54.100 54.100 53.247 0.853 RESID 59 (R): CB 31.800 31.800 32.727 -0.927 RESID 59 (R): H 8.120 8.120 7.813 0.307 RESID 60 (E): N 122.800 122.800 122.314 0.486 RESID 60 (E): HA 3.870 3.870 4.285 -0.415 RESID 60 (E): C 177.200 177.200 177.501 -0.301 RESID 60 (E): CA 60.000 60.000 56.888 3.112 RESID 60 (E): CB 30.200 30.200 29.305 0.895 RESID 60 (E): H 9.130 9.130 8.815 0.315 RESID 61 (G): N 117.100 117.100 113.646 3.454 RESID 61 (G): C 174.900 174.900 174.062 0.838 RESID 61 (G): CA 45.600 45.600 44.733 0.867 RESID 61 (G): H 8.710 8.710 8.770 -0.060 RESID 62 (G): N 110.300 110.300 108.303 1.997 RESID 62 (G): C 174.200 174.200 172.002 2.198 RESID 62 (G): CA 43.400 43.400 43.763 -0.363 RESID 62 (G): H 8.760 8.760 7.929 0.831 RESID 63 (N): N 117.800 117.800 116.285 1.515 RESID 63 (N): HA 5.490 5.490 5.742 -0.252 RESID 63 (N): C 171.400 171.400 174.012 -2.612 RESID 63 (N): CA 52.900 52.900 51.451 1.449 RESID 63 (N): CB 41.500 41.500 42.363 -0.863 RESID 63 (N): H 8.890 8.890 8.752 0.138 RESID 64 (F): N 113.500 113.500 113.324 0.176 RESID 64 (F): HA 5.500 5.500 5.015 0.485 RESID 64 (F): C 173.200 173.200 172.855 0.345 RESID 64 (F): CA 55.900 55.900 56.313 -0.413 RESID 64 (F): CB 44.600 44.600 42.294 2.306 RESID 64 (F): H 8.700 8.700 8.518 0.182 RESID 65 (A): N 122.200 122.200 120.688 1.512 RESID 65 (A): HA 4.350 4.350 4.984 -0.634 RESID 65 (A): C 176.000 176.000 175.679 0.321 RESID 65 (A): CA 52.500 52.500 50.416 2.084 RESID 65 (A): CB 21.800 21.800 22.469 -0.669 RESID 65 (A): H 8.690 8.690 8.344 0.346 RESID 66 (L): N 123.800 123.800 123.602 0.198 RESID 66 (L): HA 4.520 4.520 4.375 0.145 RESID 66 (L): C 175.800 175.800 178.262 -2.462 RESID 66 (L): CA 52.500 52.500 57.380 -4.880 RESID 66 (L): CB 42.400 42.400 42.496 -0.096 RESID 66 (L): H 8.350 8.350 8.244 0.106 RESID 67 (Q): N 127.400 127.400 116.395 11.005 RESID 67 (Q): HA 3.900 3.900 4.276 -0.376 RESID 67 (Q): C 176.600 176.600 176.128 0.472 RESID 67 (Q): CA 57.800 57.800 56.344 1.456 RESID 67 (Q): CB 28.000 28.000 29.596 -1.596 RESID 67 (Q): H 8.590 8.590 8.050 0.540 RESID 68 (G): N 114.800 114.800 108.188 6.612 RESID 68 (G): C 173.700 173.700 173.834 -0.134 RESID 68 (G): CA 45.700 45.700 44.974 0.726 RESID 68 (G): H 8.920 8.920 8.157 0.763 RESID 69 (N): N 124.000 124.000 119.201 4.799 RESID 69 (N): HA 4.600 4.600 4.783 -0.183 RESID 69 (N): C 173.300 173.300 174.327 -1.027 RESID 69 (N): CA 52.900 52.900 54.556 -1.656 RESID 69 (N): CB 41.600 41.600 39.470 2.130 RESID 69 (N): H 8.360 8.360 8.148 0.212 RESID 70 (A): N 127.200 127.200 118.365 8.835 RESID 70 (A): HA 4.170 4.170 4.375 -0.205 RESID 70 (A): C 174.500 174.500 175.034 -0.534 RESID 70 (A): CA 52.500 52.500 50.691 1.809 RESID 70 (A): CB 18.600 18.600 21.279 -2.679 RESID 70 (A): H 8.930 8.930 7.673 1.257 RESID 71 (S): N 111.000 111.000 113.883 -2.883 RESID 71 (S): HA 4.170 4.170 5.037 -0.867 RESID 71 (S): C 170.900 170.900 173.642 -2.742 RESID 71 (S): CA 56.300 56.300 55.656 0.644 RESID 71 (S): CB 66.600 66.600 66.083 0.517 RESID 71 (S): H 7.980 7.980 8.031 -0.051 RESID 72 (G): N 102.700 102.700 108.277 -5.577 RESID 72 (G): C 171.700 171.700 171.749 -0.049 RESID 72 (G): CA 46.200 46.200 44.890 1.310 RESID 72 (G): H 6.940 6.940 7.725 -0.785 RESID 73 (D): N 117.900 117.900 119.406 -1.506 RESID 73 (D): HA 5.430 5.430 5.191 0.239 RESID 73 (D): C 176.100 176.100 175.630 0.470 RESID 73 (D): CA 52.700 52.700 54.976 -2.276 RESID 73 (D): CB 43.600 43.600 43.577 0.023 RESID 73 (D): H 8.770 8.770 8.367 0.403 RESID 74 (I): N 120.200 120.200 119.707 0.493 RESID 74 (I): HA 4.530 4.530 4.403 0.127 RESID 74 (I): C 175.600 175.600 176.227 -0.627 RESID 74 (I): CA 61.700 61.700 60.367 1.333 RESID 74 (I): CB 36.700 36.700 37.843 -1.143 RESID 74 (I): H 8.060 8.060 8.630 -0.570 RESID 75 (L): N 130.400 130.400 129.661 0.739 RESID 75 (L): HA 4.330 4.330 4.369 -0.039 RESID 75 (L): C 178.100 178.100 177.167 0.933 RESID 75 (L): CA 57.000 57.000 56.818 0.182 RESID 75 (L): CB 42.000 42.000 42.889 -0.889 RESID 75 (L): H 8.710 8.710 8.539 0.171 RESID 76 (R): N 115.700 115.700 118.670 -2.970 RESID 76 (R): HA 4.840 4.840 4.857 -0.017 RESID 76 (R): C 174.900 174.900 174.225 0.675 RESID 76 (R): CA 54.700 54.700 55.898 -1.198 RESID 76 (R): CB 33.900 33.900 32.497 1.403 RESID 76 (R): H 8.130 8.130 8.029 0.101 RESID 77 (C): N 127.100 127.100 126.391 0.709 RESID 77 (C): HA 5.130 5.130 4.971 0.159 RESID 77 (C): C 171.700 171.700 174.826 -3.126 RESID 77 (C): CA 54.600 54.600 56.561 -1.961 RESID 77 (C): CB 33.000 33.000 27.899 5.101 RESID 77 (C): H 10.630 10.630 9.034 1.596 RESID 78 (E): N 128.200 128.200 125.777 2.423 RESID 78 (E): HA 4.950 4.950 4.717 0.233 RESID 78 (E): CA 52.100 52.100 53.681 -1.581 RESID 78 (E): CB 30.500 30.500 30.424 0.076 RESID 78 (E): H 9.460 9.460 8.772 0.688 RESID 79 (P): HA 2.780 2.780 4.065 -1.285 RESID 79 (P): CA 60.500 60.500 61.166 -0.666 RESID 79 (P): CB 31.600 31.600 31.545 0.055 RESID 80 (P): HA 2.250 2.250 2.972 -0.722 RESID 80 (P): C 171.400 171.400 175.982 -4.582 RESID 80 (P): CA 63.700 63.700 61.156 2.544 RESID 80 (P): CB 30.500 30.500 32.138 -1.638 RESID 81 (R): N 113.700 113.700 118.508 -4.808 RESID 81 (R): HA 4.700 4.700 4.051 0.649 RESID 81 (R): C 176.500 176.500 176.137 0.363 RESID 81 (R): CA 57.400 57.400 58.264 -0.864 RESID 81 (R): CB 34.200 34.200 30.835 3.365 RESID 81 (R): H 7.640 7.640 7.652 -0.012 RESID 82 (R): N 121.000 121.000 114.275 6.725 RESID 82 (R): HA 5.700 5.700 5.214 0.486 RESID 82 (R): C 172.700 172.700 173.888 -1.188 RESID 82 (R): CA 55.900 55.900 55.150 0.750 RESID 82 (R): CB 34.100 34.100 33.593 0.507 RESID 82 (R): H 7.710 7.710 7.730 -0.020 RESID 83 (L): N 130.800 130.800 118.107 12.693 RESID 83 (L): HA 5.250 5.250 5.419 -0.169 RESID 83 (L): C 174.000 174.000 175.672 -1.672 RESID 83 (L): CA 53.700 53.700 53.371 0.329 RESID 83 (L): CB 47.100 47.100 43.953 3.147 RESID 83 (L): H 9.080 9.080 8.409 0.671 RESID 84 (T): N 124.200 124.200 117.986 6.214 RESID 84 (T): HA 5.340 5.340 5.173 0.167 RESID 84 (T): C 174.100 174.100 173.649 0.451 RESID 84 (T): CA 62.700 62.700 62.296 0.404 RESID 84 (T): CB 69.600 69.600 70.430 -0.830 RESID 84 (T): H 9.310 9.310 8.525 0.785 RESID 85 (I): N 121.600 121.600 122.591 -0.991 RESID 85 (I): HA 5.630 5.630 4.930 0.700 RESID 85 (I): C 175.000 175.000 173.270 1.730 RESID 85 (I): CA 59.300 59.300 59.257 0.043 RESID 85 (I): CB 40.900 40.900 42.535 -1.635 RESID 85 (I): H 9.700 9.700 9.157 0.543 RESID 86 (S): N 117.900 117.900 118.498 -0.598 RESID 86 (S): HA 5.270 5.270 5.143 0.127 RESID 86 (S): C 172.200 172.200 173.822 -1.622 RESID 86 (S): CA 57.600 57.600 57.022 0.578 RESID 86 (S): CB 65.700 65.700 64.704 0.996 RESID 86 (S): H 9.290 9.290 8.447 0.843 RESID 87 (W): N 120.000 120.000 129.157 -9.157 RESID 87 (W): HA 5.130 5.130 4.950 0.180 RESID 87 (W): C 175.500 175.500 173.598 1.902 RESID 87 (W): CA 57.900 57.900 56.431 1.469 RESID 87 (W): CB 31.500 31.500 31.959 -0.459 RESID 87 (W): H 7.790 7.790 8.651 -0.861 RESID 88 (V): N 132.200 132.200 129.972 2.228 RESID 88 (V): HA 4.460 4.460 4.270 0.190 RESID 88 (V): C 175.100 175.100 174.099 1.001 RESID 88 (V): CA 62.000 62.000 61.330 0.670 RESID 88 (V): CB 32.500 32.500 31.141 1.359 RESID 88 (V): H 9.620 9.620 8.202 1.418 RESID 89 (Y): N 130.300 130.300 129.282 1.018 RESID 89 (Y): HA 4.440 4.440 4.580 -0.140 RESID 89 (Y): C 173.900 173.900 175.083 -1.183 RESID 89 (Y): CA 56.800 56.800 56.564 0.236 RESID 89 (Y): CB 42.100 42.100 41.072 1.028 RESID 89 (Y): H 9.670 9.670 8.398 1.272 RESID 90 (E): N 127.100 127.100 126.539 0.561 RESID 90 (E): HA 3.940 3.940 4.008 -0.068 RESID 90 (E): C 176.700 176.700 176.726 -0.026 RESID 90 (E): CA 58.300 58.300 57.879 0.421 RESID 90 (E): CB 29.200 29.200 29.406 -0.206 RESID 90 (E): H 8.080 8.080 8.496 -0.416 RESID 91 (G): N 113.100 113.100 113.109 -0.009 RESID 91 (G): C 173.900 173.900 173.956 -0.056 RESID 91 (G): CA 45.200 45.200 45.167 0.033 RESID 91 (G): H 8.850 8.850 8.725 0.125 RESID 92 (K): N 120.100 120.100 120.535 -0.435 RESID 92 (K): HA 4.990 4.990 4.865 0.125 RESID 92 (K): CA 52.500 52.500 53.235 -0.735 RESID 92 (K): CB 33.200 33.200 33.860 -0.660 RESID 92 (K): H 8.270 8.270 7.519 0.751 RESID 93 (P): HA 4.620 4.620 4.513 0.107 RESID 93 (P): C 176.700 176.700 176.222 0.478 RESID 93 (P): CA 62.400 62.400 62.291 0.109 RESID 93 (P): CB 31.400 31.400 32.210 -0.810 RESID 94 (D): N 124.500 124.500 121.453 3.047 RESID 94 (D): HA 4.860 4.860 4.416 0.444 RESID 94 (D): C 177.100 177.100 176.209 0.891 RESID 94 (D): CA 55.900 55.900 54.625 1.275 RESID 94 (D): CB 40.500 40.500 40.623 -0.123 RESID 94 (D): H 8.850 8.850 8.504 0.346 RESID 95 (S): N 118.600 118.600 118.936 -0.336 RESID 95 (S): HA 5.280 5.280 4.947 0.333 RESID 95 (S): C 173.700 173.700 174.349 -0.649 RESID 95 (S): CA 57.900 57.900 57.898 0.002 RESID 95 (S): CB 65.600 65.600 65.231 0.369 RESID 95 (S): H 9.260 9.260 8.266 0.994 RESID 96 (E): N 124.100 124.100 122.541 1.559 RESID 96 (E): HA 5.180 5.180 4.866 0.314 RESID 96 (E): C 172.400 172.400 175.042 -2.642 RESID 96 (E): CA 57.200 57.200 54.863 2.337 RESID 96 (E): CB 36.100 36.100 32.164 3.936 RESID 96 (E): H 8.620 8.620 8.595 0.025 RESID 97 (V): N 128.100 128.100 126.349 1.751 RESID 97 (V): HA 4.770 4.770 4.986 -0.216 RESID 97 (V): C 173.100 173.100 174.463 -1.363 RESID 97 (V): CA 60.100 60.100 61.249 -1.149 RESID 97 (V): CB 34.200 34.200 34.558 -0.358 RESID 97 (V): H 9.180 9.180 8.822 0.358 RESID 98 (E): N 126.200 126.200 127.147 -0.947 RESID 98 (E): HA 5.580 5.580 5.252 0.328 RESID 98 (E): C 172.100 172.100 174.799 -2.699 RESID 98 (E): CA 54.200 54.200 54.620 -0.420 RESID 98 (E): CB 35.200 35.200 32.633 2.567 RESID 98 (E): H 9.300 9.300 8.828 0.472 RESID 99 (L): N 128.600 128.600 127.914 0.686 RESID 99 (L): HA 5.080 5.080 4.749 0.331 RESID 99 (L): C 175.100 175.100 174.727 0.373 RESID 99 (L): CA 52.700 52.700 53.903 -1.203 RESID 99 (L): CB 46.400 46.400 43.966 2.434 RESID 99 (L): H 9.330 9.330 8.147 1.183 RESID 100 (R): N 124.700 124.700 127.845 -3.145 RESID 100 (R): HA 5.390 5.390 4.735 0.655 RESID 100 (R): C 175.400 175.400 174.317 1.083 RESID 100 (R): CA 54.600 54.600 54.856 -0.256 RESID 100 (R): CB 34.100 34.100 32.702 1.398 RESID 100 (R): H 9.430 9.430 8.727 0.703 RESID 101 (L): N 122.900 122.900 127.967 -5.067 RESID 101 (L): HA 5.620 5.620 5.406 0.214 RESID 101 (L): C 177.100 177.100 175.922 1.178 RESID 101 (L): CA 53.000 53.000 53.751 -0.751 RESID 101 (L): CB 44.900 44.900 44.706 0.195 RESID 101 (L): H 9.120 9.120 8.066 1.054 RESID 102 (S): N 113.800 113.800 115.904 -2.104 RESID 102 (S): HA 4.690 4.690 4.744 -0.054 RESID 102 (S): C 172.700 172.700 172.483 0.217 RESID 102 (S): CA 57.000 57.000 57.186 -0.186 RESID 102 (S): CB 65.700 65.700 66.044 -0.344 RESID 102 (S): H 8.770 8.770 8.337 0.433 RESID 103 (E): N 123.400 123.400 126.254 -2.854 RESID 103 (E): HA 4.440 4.440 4.474 -0.034 RESID 103 (E): C 176.600 176.600 176.382 0.218 RESID 103 (E): CA 57.500 57.500 56.060 1.440 RESID 103 (E): CB 30.200 30.200 30.069 0.131 RESID 103 (E): H 9.200 9.200 8.631 0.569 RESID 104 (E): N 126.500 126.500 127.983 -1.483 RESID 104 (E): HA 4.450 4.450 4.583 -0.133 RESID 104 (E): C 175.600 175.600 176.485 -0.885 RESID 104 (E): CA 55.700 55.700 55.155 0.545 RESID 104 (E): CB 31.300 31.300 29.382 1.918 RESID 104 (E): H 8.110 8.110 8.649 -0.539 RESID 105 (G): N 118.000 118.000 115.634 2.366 RESID 105 (G): C 174.700 174.700 174.460 0.240 RESID 105 (G): CA 47.100 47.100 46.447 0.653 RESID 105 (G): H 9.030 9.030 8.153 0.877 RESID 106 (D): N 126.200 126.200 126.595 -0.395 RESID 106 (D): HA 4.750 4.750 4.839 -0.089 RESID 106 (D): C 175.600 175.600 175.535 0.065 RESID 106 (D): CA 54.300 54.300 53.864 0.436 RESID 106 (D): CB 40.800 40.800 41.805 -1.005 RESID 106 (D): H 8.800 8.800 8.304 0.496 RESID 107 (G): N 109.500 109.500 106.861 2.639 RESID 107 (G): C 174.400 174.400 172.946 1.454 RESID 107 (G): CA 44.800 44.800 44.184 0.616 RESID 107 (G): H 8.040 8.040 7.625 0.415 RESID 108 (T): N 120.400 120.400 116.562 3.838 RESID 108 (T): HA 4.970 4.970 5.215 -0.245 RESID 108 (T): C 173.000 173.000 173.105 -0.105 RESID 108 (T): CA 63.500 63.500 61.856 1.644 RESID 108 (T): CB 73.000 73.000 71.529 1.471 RESID 108 (T): H 9.010 9.010 8.660 0.350 RESID 109 (L): N 129.000 129.000 130.665 -1.665 RESID 109 (L): HA 4.790 4.790 4.660 0.130 RESID 109 (L): C 173.500 173.500 174.671 -1.171 RESID 109 (L): CA 54.300 54.300 54.341 -0.041 RESID 109 (L): CB 42.900 42.900 42.456 0.444 RESID 109 (L): H 9.410 9.410 8.478 0.932 RESID 110 (L): N 132.200 132.200 130.279 1.921 RESID 110 (L): HA 4.820 4.820 4.888 -0.068 RESID 110 (L): C 174.100 174.100 175.210 -1.110 RESID 110 (L): CA 54.900 54.900 54.303 0.597 RESID 110 (L): CB 45.300 45.300 43.967 1.333 RESID 110 (L): H 9.430 9.430 9.040 0.390 RESID 111 (E): N 125.800 125.800 125.730 0.070 RESID 111 (E): HA 5.530 5.530 4.797 0.733 RESID 111 (E): C 173.500 173.500 174.744 -1.244 RESID 111 (E): CA 54.500 54.500 54.815 -0.315 RESID 111 (E): CB 33.100 33.100 32.136 0.964 RESID 111 (E): H 8.970 8.970 8.715 0.255 RESID 112 (L): N 127.300 127.300 128.063 -0.763 RESID 112 (L): HA 5.030 5.030 4.447 0.583 RESID 112 (L): C 173.700 173.700 174.378 -0.678 RESID 112 (L): CA 53.200 53.200 54.146 -0.946 RESID 112 (L): CB 45.400 45.400 44.173 1.227 RESID 112 (L): H 8.950 8.950 8.743 0.207 RESID 113 (E): N 127.900 127.900 128.443 -0.543 RESID 113 (E): HA 5.750 5.750 4.867 0.883 RESID 113 (E): C 174.200 174.200 174.486 -0.286 RESID 113 (E): CA 52.900 52.900 54.591 -1.691 RESID 113 (E): CB 33.300 33.300 30.839 2.461 RESID 113 (E): H 9.350 9.350 8.429 0.921 RESID 114 (H): N 128.200 128.200 128.290 -0.090 RESID 114 (H): HA 5.240 5.240 5.317 -0.077 RESID 114 (H): C 173.900 173.900 173.173 0.727 RESID 114 (H): CA 54.300 54.300 53.911 0.389 RESID 114 (H): CB 34.600 34.600 32.474 2.126 RESID 114 (H): H 8.770 8.770 8.250 0.520 RESID 115 (A): N 128.600 128.600 131.250 -2.650 RESID 115 (A): HA 5.150 5.150 5.549 -0.399 RESID 115 (A): C 175.400 175.400 175.667 -0.267 RESID 115 (A): CA 50.100 50.100 50.283 -0.184 RESID 115 (A): CB 22.500 22.500 21.002 1.498 RESID 115 (A): H 9.360 9.360 8.865 0.495 RESID 116 (T): N 115.800 115.800 118.964 -3.164 RESID 116 (T): HA 4.960 4.960 4.887 0.073 RESID 116 (T): C 172.200 172.200 175.407 -3.207 RESID 116 (T): CA 58.800 58.800 59.175 -0.375 RESID 116 (T): CB 69.200 69.200 71.029 -1.829 RESID 116 (T): H 8.760 8.760 8.143 0.617 RESID 117 (T): N 116.000 116.000 119.236 -3.236 RESID 117 (T): HA 4.390 4.390 4.285 0.105 RESID 117 (T): C 174.400 174.400 175.106 -0.706 RESID 117 (T): CA 62.900 62.900 64.111 -1.211 RESID 117 (T): CB 68.800 68.800 69.230 -0.430 RESID 117 (T): H 8.460 8.460 8.820 -0.360 RESID 118 (S): N 116.400 116.400 116.941 -0.541 RESID 118 (S): HA 4.890 4.890 4.581 0.309 RESID 118 (S): C 174.700 174.700 174.565 0.135 RESID 118 (S): CA 55.400 55.400 56.510 -1.110 RESID 118 (S): CB 63.000 63.000 64.184 -1.184 RESID 118 (S): H 7.730 7.730 7.595 0.135 RESID 119 (E): N 130.300 130.300 128.940 1.360 RESID 119 (E): HA 3.940 3.940 4.074 -0.135 RESID 119 (E): C 178.400 178.400 178.179 0.221 RESID 119 (E): CA 59.900 59.900 59.145 0.755 RESID 119 (E): CB 29.700 29.700 29.672 0.028 RESID 119 (E): H 9.000 9.000 9.225 -0.225 RESID 120 (Q): N 117.300 117.300 118.678 -1.378 RESID 120 (Q): HA 4.120 4.120 4.084 0.036 RESID 120 (Q): C 177.900 177.900 178.491 -0.591 RESID 120 (Q): CA 58.400 58.400 58.507 -0.107 RESID 120 (Q): CB 28.000 28.000 28.641 -0.641 RESID 120 (Q): H 8.410 8.410 8.138 0.272 RESID 121 (M): N 118.300 118.300 119.960 -1.660 RESID 121 (M): HA 4.240 4.240 4.161 0.079 RESID 121 (M): C 176.400 176.400 177.901 -1.501 RESID 121 (M): CA 57.300 57.300 58.505 -1.205 RESID 121 (M): CB 32.400 32.400 32.656 -0.256 RESID 121 (M): H 7.640 7.640 7.705 -0.065 RESID 122 (L): N 118.700 118.700 120.113 -1.413 RESID 122 (L): HA 3.630 3.630 3.851 -0.221 RESID 122 (L): C 177.100 177.100 179.252 -2.152 RESID 122 (L): CA 58.300 58.300 57.849 0.451 RESID 122 (L): CB 41.900 41.900 41.689 0.211 RESID 122 (L): H 7.470 7.470 7.859 -0.389 RESID 123 (V): N 114.600 114.600 118.280 -3.680 RESID 123 (V): HA 3.360 3.360 3.614 -0.254 RESID 123 (V): C 176.700 176.700 177.736 -1.036 RESID 123 (V): CA 66.600 66.600 67.111 -0.511 RESID 123 (V): CB 31.800 31.800 31.515 0.285 RESID 123 (V): H 7.040 7.040 7.691 -0.650 RESID 124 (E): N 116.700 116.700 120.227 -3.527 RESID 124 (E): HA 3.900 3.900 4.043 -0.143 RESID 124 (E): C 180.700 180.700 178.835 1.865 RESID 124 (E): CA 59.300 59.300 59.703 -0.403 RESID 124 (E): CB 29.900 29.900 29.813 0.087 RESID 124 (E): H 7.200 7.200 7.570 -0.370 RESID 125 (V): N 114.700 114.700 115.455 -0.755 RESID 125 (V): HA 3.930 3.930 3.746 0.184 RESID 125 (V): C 177.900 177.900 177.662 0.238 RESID 125 (V): CA 63.800 63.800 64.633 -0.833 RESID 125 (V): CB 30.400 30.400 30.568 -0.168 RESID 125 (V): H 8.620 8.620 8.188 0.432 RESID 126 (G): N 112.200 112.200 108.697 3.503 RESID 126 (G): C 174.800 174.800 175.537 -0.737 RESID 126 (G): CA 47.200 47.200 46.672 0.527 RESID 126 (G): H 7.750 7.750 7.665 0.085 RESID 127 (V): N 119.100 119.100 122.643 -3.543 RESID 127 (V): HA 3.510 3.510 3.890 -0.380 RESID 127 (V): C 179.100 179.100 177.930 1.170 RESID 127 (V): CA 67.400 67.400 66.119 1.281 RESID 127 (V): CB 32.500 32.500 31.533 0.967 RESID 127 (V): H 7.680 7.680 7.304 0.376 RESID 128 (G): N 106.300 106.300 107.087 -0.787 RESID 128 (G): C 177.900 177.900 175.874 2.026 RESID 128 (G): CA 47.300 47.300 47.020 0.279 RESID 128 (G): H 8.210 8.210 7.949 0.261 RESID 129 (W): N 122.500 122.500 121.219 1.281 RESID 129 (W): HA 4.890 4.890 4.506 0.384 RESID 129 (W): C 179.100 179.100 177.824 1.276 RESID 129 (W): CA 59.800 59.800 58.937 0.863 RESID 129 (W): CB 30.100 30.100 29.939 0.161 RESID 129 (W): H 8.880 8.880 7.831 1.049 RESID 130 (E): N 119.000 119.000 120.516 -1.516 RESID 130 (E): HA 4.020 4.020 4.014 0.006 RESID 130 (E): C 179.300 179.300 178.900 0.400 RESID 130 (E): CA 62.900 62.900 59.308 3.592 RESID 130 (E): CB 30.600 30.600 29.601 0.999 RESID 130 (E): H 8.210 8.210 7.760 0.450 RESID 131 (M): N 117.100 117.100 119.003 -1.903 RESID 131 (M): HA 4.330 4.330 4.056 0.274 RESID 131 (M): C 178.500 178.500 177.953 0.547 RESID 131 (M): CA 57.700 57.700 59.130 -1.430 RESID 131 (M): CB 30.600 30.600 32.712 -2.112 RESID 131 (M): H 8.210 8.210 8.079 0.131 RESID 132 (A): N 121.400 121.400 122.697 -1.297 RESID 132 (A): HA 4.720 4.720 4.608 0.112 RESID 132 (A): C 180.900 180.900 180.219 0.681 RESID 132 (A): CA 55.700 55.700 55.232 0.468 RESID 132 (A): CB 18.200 18.200 18.842 -0.642 RESID 132 (A): H 7.910 7.910 7.862 0.048 RESID 133 (L): N 117.200 117.200 117.109 0.091 RESID 133 (L): HA 4.150 4.150 4.347 -0.197 RESID 133 (L): C 180.300 180.300 179.191 1.109 RESID 133 (L): CA 57.300 57.300 56.213 1.087 RESID 133 (L): CB 40.600 40.600 40.655 -0.055 RESID 133 (L): H 9.190 9.190 8.569 0.621 RESID 134 (D): N 122.600 122.600 122.080 0.520 RESID 134 (D): HA 4.580 4.580 4.365 0.215 RESID 134 (D): C 179.900 179.900 178.333 1.567 RESID 134 (D): CA 57.800 57.800 57.610 0.190 RESID 134 (D): CB 39.800 39.800 40.831 -1.031 RESID 134 (D): H 7.930 7.930 8.265 -0.335 RESID 135 (F): N 119.300 119.300 118.053 1.247 RESID 135 (F): HA 4.580 4.580 4.414 0.166 RESID 135 (F): C 178.000 178.000 177.945 0.055 RESID 135 (F): CA 61.700 61.700 60.958 0.742 RESID 135 (F): CB 39.400 39.400 38.970 0.430 RESID 135 (F): H 7.690 7.690 8.133 -0.443 RESID 136 (L): N 124.400 124.400 121.606 2.794 RESID 136 (L): HA 3.200 3.200 4.043 -0.843 RESID 136 (L): C 178.800 178.800 178.421 0.379 RESID 136 (L): CA 58.400 58.400 57.175 1.224 RESID 136 (L): CB 38.800 38.800 40.958 -2.158 RESID 136 (L): H 7.930 7.930 8.331 -0.401 RESID 137 (G): N 104.200 104.200 107.033 -2.833 RESID 137 (G): C 176.100 176.100 175.800 0.300 RESID 137 (G): CA 47.900 47.900 47.220 0.680 RESID 137 (G): H 8.340 8.340 8.136 0.204 RESID 138 (M): N 119.300 119.300 122.156 -2.856 RESID 138 (M): HA 4.090 4.090 4.145 -0.055 RESID 138 (M): C 177.700 177.700 177.660 0.040 RESID 138 (M): CA 59.400 59.400 58.960 0.440 RESID 138 (M): CB 34.500 34.500 32.848 1.652 RESID 138 (M): H 7.550 7.550 7.788 -0.238 RESID 139 (F): N 120.400 120.400 121.091 -0.691 RESID 139 (F): HA 4.380 4.380 4.464 -0.084 RESID 139 (F): C 179.100 179.100 176.902 2.198 RESID 139 (F): CA 60.800 60.800 61.288 -0.488 RESID 139 (F): CB 39.200 39.200 39.220 -0.020 RESID 139 (F): H 8.600 8.600 8.118 0.482 RESID 140 (I): N 121.300 121.300 116.177 5.123 RESID 140 (I): HA 3.420 3.420 3.639 -0.219 RESID 140 (I): C 177.500 177.500 177.891 -0.391 RESID 140 (I): CA 63.100 63.100 63.107 -0.007 RESID 140 (I): CB 37.100 37.100 37.895 -0.795 RESID 140 (I): H 8.780 8.780 8.014 0.766 RESID 141 (R): N 116.500 116.500 119.132 -2.632 RESID 141 (R): HA 4.220 4.220 4.141 0.079 RESID 141 (R): C 176.700 176.700 176.960 -0.260 RESID 141 (R): CA 57.500 57.500 58.074 -0.574 RESID 141 (R): CB 31.500 31.500 31.352 0.148 RESID 141 (R): H 7.730 7.730 7.993 -0.263 RESID 142 (G): N 106.800 106.800 106.303 0.497 RESID 142 (G): C 174.900 174.900 173.572 1.328 RESID 142 (G): CA 45.700 45.700 45.001 0.699 RESID 142 (G): H 7.570 7.570 8.033 -0.463 RESID 143 (D): N 119.400 119.400 121.571 -2.171 RESID 143 (D): HA 4.780 4.780 5.034 -0.254 RESID 143 (D): C 175.400 175.400 174.847 0.553 RESID 143 (D): CA 54.200 54.200 53.402 0.798 RESID 143 (D): CB 42.100 42.100 44.282 -2.182 RESID 143 (D): H 8.290 8.290 7.981 0.309 RESID 144 (L): N 121.300 121.300 121.697 -0.397 RESID 144 (L): HA 4.810 4.810 4.953 -0.143 RESID 144 (L): CA 52.800 52.800 53.489 -0.689 RESID 144 (L): CB 42.500 42.500 43.693 -1.193 RESID 144 (L): H 8.010 8.010 8.571 -0.561 RESID 145 (P): HA 4.480 4.480 4.931 -0.451 RESID 145 (P): C 177.600 177.600 177.264 0.336 RESID 145 (P): CA 63.500 63.500 61.765 1.735 RESID 145 (P): CB 32.200 32.200 33.337 -1.137 RESID 146 (G): N 108.900 108.900 108.535 0.365 RESID 146 (G): C 174.300 174.300 175.024 -0.724 RESID 146 (G): CA 45.100 45.100 44.679 0.421 RESID 146 (G): H 8.530 8.530 8.439 0.091 RESID 147 (G): N 108.800 108.800 112.257 -3.457 RESID 147 (G): CA 44.500 44.500 46.333 -1.833 RESID 147 (G): H 8.080 8.080 7.884 0.196 RESID 148 (P): HA 4.440 4.440 4.342 0.098 RESID 148 (P): C 176.800 176.800 176.878 -0.078 RESID 148 (P): CA 63.000 63.000 63.971 -0.971 RESID 148 (P): CB 32.100 32.100 31.752 0.348 RESID 149 (V): N 121.400 121.400 113.924 7.476 RESID 149 (V): HA 4.390 4.390 4.423 -0.033 RESID 149 (V): CA 59.800 59.800 59.711 0.089 RESID 149 (V): CB 32.600 32.600 31.616 0.984 RESID 149 (V): H 8.220 8.220 7.710 0.510 RESID 150 (P): HA 4.380 4.380 4.540 -0.160 RESID 150 (P): C 177.200 177.200 177.404 -0.204 RESID 150 (P): CA 63.300 63.300 63.995 -0.695 RESID 150 (P): CB 32.100 32.100 32.259 -0.159 RESID 151 (E): N 120.700 120.700 120.124 0.576 RESID 151 (E): HA 4.170 4.170 4.180 -0.010 RESID 151 (E): CA 57.400 57.400 58.141 -0.741 RESID 151 (E): CB 29.900 29.900 29.591 0.309 RESID 151 (E): H 8.620 8.620 8.472 0.148 RESID 152 (D): N 119.900 119.900 114.822 5.078 RESID 152 (D): HA 4.570 4.570 4.570 0.000 RESID 152 (D): C 176.000 176.000 175.095 0.905 RESID 152 (D): CA 54.200 54.200 54.774 -0.574 RESID 152 (D): CB 41.000 41.000 42.183 -1.183 RESID 152 (D): H 8.250 8.250 8.216 0.034 RESID 153 (A): N 124.000 124.000 121.910 2.090 RESID 153 (A): HA 4.270 4.270 4.164 0.106 RESID 153 (A): C 177.400 177.400 176.353 1.047 RESID 153 (A): CA 52.700 52.700 52.854 -0.154 RESID 153 (A): CB 19.200 19.200 17.003 2.197 RESID 153 (A): H 8.040 8.040 8.213 -0.173 RESID 154 (A): N 122.600 122.600 122.240 0.360 RESID 154 (A): HA 4.260 4.260 4.221 0.039 RESID 154 (A): C 177.900 177.900 177.054 0.846 RESID 154 (A): CA 52.600 52.600 53.486 -0.886 RESID 154 (A): CB 19.300 19.300 20.165 -0.865 RESID 154 (A): H 8.190 8.190 7.935 0.255 RESID 155 (E): N 119.400 119.400 117.518 1.882 RESID 155 (E): HA 4.220 4.220 4.493 -0.273 RESID 155 (E): C 176.200 176.200 175.749 0.451 RESID 155 (E): CA 56.500 56.500 55.659 0.841 RESID 155 (E): CB 30.300 30.300 31.837 -1.536 RESID 155 (E): H 8.190 8.190 8.048 0.142 RESID 156 (E): N 121.000 121.000 119.956 1.044 RESID 156 (E): HA 4.240 4.240 4.028 0.212 RESID 156 (E): C 175.800 175.800 175.961 -0.161 RESID 156 (E): CA 56.300 56.300 58.635 -2.335 RESID 156 (E): CB 30.300 30.300 29.830 0.470 RESID 156 (E): H 8.230 8.230 8.871 -0.641 RESID 157 (F): N 121.400 121.400 120.724 0.676 RESID 157 (F): HA 4.590 4.590 4.686 -0.096 RESID 157 (F): C 175.100 175.100 173.683 1.417 RESID 157 (F): CA 57.700 57.700 58.361 -0.661 RESID 157 (F): CB 39.900 39.900 40.232 -0.332 RESID 157 (F): H 8.240 8.240 8.192 0.048 RESID 158 (E): N 124.400 124.400 128.150 -3.750 RESID 158 (E): HA 4.600 4.600 4.562 0.038 RESID 158 (E): CA 53.700 53.700 52.496 1.204 RESID 158 (E): CB 30.400 30.400 30.579 -0.179 RESID 158 (E): H 8.130 8.130 8.190 -0.060 RESID 159 (P): HA 4.460 4.460 4.086 0.374 RESID 159 (P): C 176.200 176.200 175.808 0.392 RESID 159 (P): CA 62.800 62.800 63.370 -0.570 RESID 159 (P): CB 32.300 32.300 31.222 1.078 RESID 160 (S): N 118.600 118.600 119.325 -0.725 RESID 160 (S): HA 4.780 4.780 4.730 0.050 RESID 160 (S): CA 56.200 56.200 55.889 0.311 RESID 160 (S): CB 63.200 63.200 64.613 -1.413 RESID 160 (S): H 8.290 8.290 7.579 0.711 RESID 161 (P): HA 4.350 4.350 4.259 0.091 RESID 161 (P): C 179.400 179.400 178.261 1.139 RESID 161 (P): CA 65.500 65.500 65.601 -0.101 RESID 161 (P): CB 31.700 31.700 32.104 -0.404 RESID 162 (E): N 118.300 118.300 118.018 0.282 RESID 162 (E): HA 4.160 4.160 4.132 0.028 RESID 162 (E): C 178.300 178.300 178.564 -0.264 RESID 162 (E): CA 59.300 59.300 58.981 0.319 RESID 162 (E): CB 29.400 29.400 29.142 0.258 RESID 162 (E): H 8.540 8.540 8.126 0.414 RESID 163 (M): N 119.400 119.400 118.922 0.478 RESID 163 (M): HA 4.260 4.260 4.267 -0.007 RESID 163 (M): C 179.200 179.200 178.482 0.718 RESID 163 (M): CA 58.200 58.200 57.503 0.697 RESID 163 (M): CB 32.500 32.500 32.324 0.176 RESID 163 (M): H 7.830 7.830 7.554 0.276 RESID 164 (M): N 119.300 119.300 117.377 1.923 RESID 164 (M): HA 4.260 4.260 4.404 -0.144 RESID 164 (M): C 178.600 178.600 178.226 0.374 RESID 164 (M): CA 58.200 58.200 57.925 0.276 RESID 164 (M): CB 31.900 31.900 31.507 0.393 RESID 164 (M): H 8.320 8.320 8.130 0.190 RESID 165 (R): N 121.200 121.200 120.457 0.743 RESID 165 (R): HA 4.160 4.160 4.062 0.098 RESID 165 (R): C 178.800 178.800 178.378 0.422 RESID 165 (R): CA 59.400 59.400 59.812 -0.412 RESID 165 (R): CB 29.900 29.900 30.349 -0.449 RESID 165 (R): H 8.020 8.020 7.541 0.479 RESID 166 (I): N 120.500 120.500 119.359 1.141 RESID 166 (I): HA 3.920 3.920 3.918 0.002 RESID 166 (I): C 178.500 178.500 177.307 1.193 RESID 166 (I): CA 64.500 64.500 63.946 0.554 RESID 166 (I): CB 37.900 37.900 38.117 -0.217 RESID 166 (I): H 8.110 8.110 8.084 0.026 RESID 167 (S): N 116.300 116.300 116.513 -0.213 RESID 167 (S): HA 4.240 4.240 4.221 0.019 RESID 167 (S): C 177.300 177.300 177.031 0.269 RESID 167 (S): CA 62.500 62.500 61.521 0.979 RESID 167 (S): CB 62.800 62.800 63.142 -0.342 RESID 167 (S): H 8.290 8.290 7.919 0.371 RESID 168 (Q): N 123.300 123.300 121.954 1.346 RESID 168 (Q): HA 4.110 4.110 4.049 0.061 RESID 168 (Q): C 178.600 178.600 178.181 0.419 RESID 168 (Q): CA 59.200 59.200 58.537 0.663 RESID 168 (Q): CB 28.000 28.000 27.946 0.054 RESID 168 (Q): H 8.080 8.080 8.073 0.007 RESID 169 (E): N 121.200 121.200 119.126 2.074 RESID 169 (E): HA 4.090 4.090 3.934 0.156 RESID 169 (E): C 180.500 180.500 179.336 1.164 RESID 169 (E): CA 59.500 59.500 59.596 -0.096 RESID 169 (E): CB 29.700 29.700 29.430 0.270 RESID 169 (E): H 8.380 8.380 8.127 0.253 RESID 170 (R): N 120.800 120.800 117.977 2.823 RESID 170 (R): HA 4.010 4.010 4.218 -0.208 RESID 170 (R): C 178.100 178.100 179.067 -0.967 RESID 170 (R): CA 59.900 59.900 59.056 0.844 RESID 170 (R): CB 30.600 30.600 29.959 0.641 RESID 170 (R): H 8.670 8.670 8.019 0.651 RESID 171 (G): N 108.200 108.200 105.663 2.537 RESID 171 (G): C 176.600 176.600 176.508 0.092 RESID 171 (G): CA 47.800 47.800 46.466 1.334 RESID 171 (G): H 8.550 8.550 8.003 0.547 RESID 172 (E): N 121.900 121.900 122.254 -0.354 RESID 172 (E): HA 4.110 4.110 4.185 -0.075 RESID 172 (E): C 179.300 179.300 178.496 0.804 RESID 172 (E): CA 59.300 59.300 58.575 0.725 RESID 172 (E): CB 29.300 29.300 29.651 -0.351 RESID 172 (E): H 8.190 8.190 8.573 -0.383 RESID 173 (A): N 123.500 123.500 123.219 0.281 RESID 173 (A): HA 4.150 4.150 4.034 0.116 RESID 173 (A): C 181.500 181.500 179.203 2.297 RESID 173 (A): CA 55.000 55.000 54.822 0.179 RESID 173 (A): CB 17.100 17.100 18.011 -0.911 RESID 173 (A): H 7.800 7.800 7.513 0.287 RESID 174 (W): N 118.100 118.100 118.587 -0.487 RESID 174 (W): HA 4.540 4.540 4.254 0.286 RESID 174 (W): C 178.500 178.500 178.132 0.368 RESID 174 (W): CA 60.600 60.600 59.731 0.869 RESID 174 (W): CB 30.800 30.800 29.155 1.645 RESID 174 (W): H 8.400 8.400 7.741 0.659 RESID 175 (A): N 121.700 121.700 122.175 -0.475 RESID 175 (A): HA 3.920 3.920 3.714 0.206 RESID 175 (A): C 179.600 179.600 178.545 1.055 RESID 175 (A): CA 55.600 55.600 54.571 1.029 RESID 175 (A): CB 17.900 17.900 17.756 0.143 RESID 175 (A): H 8.800 8.800 7.721 1.079 RESID 176 (A): N 119.000 119.000 121.430 -2.430 RESID 176 (A): HA 4.190 4.190 3.966 0.224 RESID 176 (A): C 180.300 180.300 179.926 0.374 RESID 176 (A): CA 54.800 54.800 54.818 -0.018 RESID 176 (A): CB 17.900 17.900 18.274 -0.374 RESID 176 (A): H 7.860 7.860 7.465 0.395 RESID 177 (L): N 118.500 118.500 118.030 0.470 RESID 177 (L): HA 4.210 4.210 4.016 0.194 RESID 177 (L): C 179.400 179.400 178.486 0.914 RESID 177 (L): CA 57.600 57.600 57.325 0.274 RESID 177 (L): CB 42.700 42.700 42.129 0.571 RESID 177 (L): H 7.460 7.460 7.723 -0.263 RESID 178 (V): N 118.500 118.500 116.578 1.922 RESID 178 (V): HA 3.660 3.660 3.881 -0.221 RESID 178 (V): C 177.600 177.600 178.536 -0.936 RESID 178 (V): CA 66.000 66.000 63.622 2.378 RESID 178 (V): CB 32.400 32.400 32.097 0.303 RESID 178 (V): H 8.640 8.640 7.465 1.175 RESID 179 (H): N 116.000 116.000 119.403 -3.403 RESID 179 (H): HA 4.780 4.780 4.498 0.282 RESID 179 (H): C 175.300 175.300 175.883 -0.583 RESID 179 (H): CA 56.200 56.200 57.865 -1.665 RESID 179 (H): CB 28.500 28.500 29.892 -1.391 RESID 179 (H): H 8.150 8.150 7.753 0.397 RESID 180 (S): N 115.000 115.000 112.050 2.950 RESID 180 (S): HA 4.480 4.480 4.588 -0.108 RESID 180 (S): C 175.100 175.100 175.328 -0.228 RESID 180 (S): CA 59.500 59.500 58.213 1.287 RESID 180 (S): CB 64.000 64.000 63.296 0.704 RESID 180 (S): H 7.820 7.820 7.607 0.213 RESID 181 (G): N 111.100 111.100 110.017 1.083 RESID 181 (G): C 173.400 173.400 174.256 -0.856 RESID 181 (G): CA 45.500 45.500 46.200 -0.700 RESID 181 (G): H 8.330 8.330 7.679 0.651 N HA C CA CB H RESID 3 (S): -2.099 0.000 0.219 1.254 1.455 -0.147 RESID 4 (G): -0.607 ----- 0.011 0.698 ----- 0.419 RESID 5 (Q): -5.660 0.137 -0.093 1.495 2.955 -0.129 RESID 6 (A): -3.956 0.040 0.767 0.941 1.158 0.373 RESID 7 (T): -1.908 -0.258 -0.681 -0.016 1.476 0.343 RESID 8 (E): -1.151 -0.040 -1.296 0.174 0.301 0.372 RESID 9 (R): -3.362 0.790 -0.567 -2.199 1.146 -0.675 RESID 10 (A): -1.562 -0.048 -1.240 -0.446 0.601 0.689 RESID 11 (L): -2.600 0.344 2.381 -0.788 -0.866 -0.008 RESID 12 (G): 2.829 ----- 3.009 -1.209 ----- -0.120 RESID 13 (R): 1.555 0.360 0.656 0.765 0.027 -0.068 RESID 14 (R): 0.403 -0.103 -0.373 -0.007 1.439 0.055 RESID 15 (T): -0.759 -0.013 -0.734 0.231 -0.736 0.355 RESID 16 (I): 2.947 0.025 ----- 2.479 -1.746 -0.144 RESID 17 (P): ----- -0.061 1.325 1.688 -0.573 ----- RESID 18 (A): -5.321 0.072 -0.627 -0.139 -0.222 -0.093 RESID 19 (G): 1.662 ----- -0.093 -0.815 ----- 0.683 RESID 20 (E): -0.821 -0.405 0.451 1.049 -1.325 -0.185 RESID 21 (A): 3.575 -0.121 1.341 0.146 -0.035 0.544 RESID 22 (R): 1.212 0.265 -2.203 1.215 -0.089 -0.109 RESID 23 (S): -1.460 0.065 1.268 -1.083 1.808 -0.295 RESID 24 (I): -10.283 0.394 1.192 -2.203 1.421 -0.584 RESID 25 (I): -5.272 -0.042 -0.317 1.305 1.904 0.802 RESID 26 (I): -0.574 0.040 -0.409 -0.552 4.085 1.013 RESID 27 (R): -3.486 0.367 0.481 -0.692 -0.177 0.006 RESID 28 (Q): 3.439 0.019 -0.752 -1.323 2.551 0.828 RESID 29 (R): -6.126 0.344 -0.440 0.746 2.327 0.388 RESID 30 (Y): -4.985 0.192 0.928 -1.278 3.225 0.442 RESID 31 (D): 1.723 0.004 -0.284 -0.140 -1.042 0.389 RESID 32 (A): -3.038 0.117 ----- -0.792 -0.074 -0.097 RESID 33 (P): ----- -0.066 0.364 -0.764 -0.023 ----- RESID 34 (V): 1.385 0.430 0.138 -0.825 0.558 0.361 RESID 35 (D): -2.696 0.018 0.127 -0.233 0.136 -0.125 RESID 36 (E): 1.340 0.025 -0.217 -0.155 -0.281 -0.333 RESID 37 (V): 2.052 -0.310 -0.328 0.885 -0.043 -0.110 RESID 38 (W): -2.529 -0.447 3.223 0.693 -0.625 0.258 RESID 39 (S): -0.721 -0.443 -1.041 0.760 0.087 0.333 RESID 40 (A): -1.392 -0.284 -3.349 -0.064 0.573 -0.019 RESID 41 (C): -7.009 0.115 -3.832 -1.071 2.430 -1.022 RESID 42 (T): -12.511 0.072 -0.967 -0.790 2.160 -0.626 RESID 43 (D): -1.972 0.284 ----- -2.892 0.970 0.295 RESID 44 (P): ----- -0.063 -1.877 0.091 0.646 ----- RESID 45 (N): -1.528 0.012 -0.793 -0.248 0.354 -0.482 RESID 46 (R): -0.168 -0.185 -1.496 1.169 0.913 0.082 RESID 47 (I): -0.833 0.052 0.948 -0.227 1.909 0.697 RESID 48 (N): -3.440 -0.465 -0.823 0.034 0.503 -0.380 RESID 49 (R): -4.350 -0.084 -1.956 -1.722 -0.628 -0.024 RESID 50 (W): -3.076 0.312 -1.768 -1.110 1.508 -0.271 RESID 51 (F): 7.080 0.101 -0.643 -2.032 -3.299 0.416 RESID 52 (I): 6.799 -0.365 -1.796 0.587 0.452 -1.562 RESID 53 (E): 1.400 -0.470 ----- 0.939 2.963 -0.074 RESID 54 (P): ----- -0.193 -0.729 0.442 -1.585 ----- RESID 55 (K): -3.208 0.111 0.822 -1.010 -0.210 -0.568 RESID 56 (G): -4.099 ----- -2.251 0.071 ----- 0.465 RESID 57 (D): 1.869 0.284 -1.886 -3.587 -0.979 -0.557 RESID 58 (L): 7.321 0.301 -1.600 -1.113 -2.324 0.448 RESID 59 (R): 4.477 -0.017 ----- 0.853 -0.927 0.307 RESID 60 (E): 0.486 -0.415 -0.301 3.112 0.895 0.315 RESID 61 (G): 3.454 ----- 0.838 0.867 ----- -0.060 RESID 62 (G): 1.997 ----- 2.198 -0.363 ----- 0.831 RESID 63 (N): 1.515 -0.252 -2.612 1.449 -0.863 0.138 RESID 64 (F): 0.176 0.485 0.345 -0.413 2.306 0.182 RESID 65 (A): 1.512 -0.634 0.321 2.084 -0.669 0.346 RESID 66 (L): 0.198 0.145 -2.462 -4.880 -0.096 0.106 RESID 67 (Q): 11.005 -0.376 0.472 1.456 -1.596 0.540 RESID 68 (G): 6.612 ----- -0.134 0.726 ----- 0.763 RESID 69 (N): 4.799 -0.183 -1.027 -1.656 2.130 0.212 RESID 70 (A): 8.835 -0.205 -0.534 1.809 -2.679 1.257 RESID 71 (S): -2.883 -0.867 -2.742 0.644 0.517 -0.051 RESID 72 (G): -5.577 ----- -0.049 1.310 ----- -0.785 RESID 73 (D): -1.506 0.239 0.470 -2.276 0.023 0.403 RESID 74 (I): 0.493 0.127 -0.627 1.333 -1.143 -0.570 RESID 75 (L): 0.739 -0.039 0.933 0.182 -0.889 0.171 RESID 76 (R): -2.970 -0.017 0.675 -1.198 1.403 0.101 RESID 77 (C): 0.709 0.159 -3.126 -1.961 5.101 1.596 RESID 78 (E): 2.423 0.233 ----- -1.581 0.076 0.688 RESID 79 (P): ----- -1.285 ----- -0.666 0.055 ----- RESID 80 (P): ----- -0.722 -4.582 2.544 -1.638 ----- RESID 81 (R): -4.808 0.649 0.363 -0.864 3.365 -0.012 RESID 82 (R): 6.725 0.486 -1.188 0.750 0.507 -0.020 RESID 83 (L): 12.693 -0.169 -1.672 0.329 3.147 0.671 RESID 84 (T): 6.214 0.167 0.451 0.404 -0.830 0.785 RESID 85 (I): -0.991 0.700 1.730 0.043 -1.635 0.543 RESID 86 (S): -0.598 0.127 -1.622 0.578 0.996 0.843 RESID 87 (W): -9.157 0.180 1.902 1.469 -0.459 -0.861 RESID 88 (V): 2.228 0.190 1.001 0.670 1.359 1.418 RESID 89 (Y): 1.018 -0.140 -1.183 0.236 1.028 1.272 RESID 90 (E): 0.561 -0.068 -0.026 0.421 -0.206 -0.416 RESID 91 (G): -0.009 ----- -0.056 0.033 ----- 0.125 RESID 92 (K): -0.435 0.125 ----- -0.735 -0.660 0.751 RESID 93 (P): ----- 0.107 0.478 0.109 -0.810 ----- RESID 94 (D): 3.047 0.444 0.891 1.275 -0.123 0.346 RESID 95 (S): -0.336 0.333 -0.649 0.002 0.369 0.994 RESID 96 (E): 1.559 0.314 -2.642 2.337 3.936 0.025 RESID 97 (V): 1.751 -0.216 -1.363 -1.149 -0.358 0.358 RESID 98 (E): -0.947 0.328 -2.699 -0.420 2.567 0.472 RESID 99 (L): 0.686 0.331 0.373 -1.203 2.434 1.183 RESID 100 (R): -3.145 0.655 1.083 -0.256 1.398 0.703 RESID 101 (L): -5.067 0.214 1.178 -0.751 0.195 1.054 RESID 102 (S): -2.104 -0.054 0.217 -0.186 -0.344 0.433 RESID 103 (E): -2.854 -0.034 0.218 1.440 0.131 0.569 RESID 104 (E): -1.483 -0.133 -0.885 0.545 1.918 -0.539 RESID 105 (G): 2.366 ----- 0.240 0.653 ----- 0.877 RESID 106 (D): -0.395 -0.089 0.065 0.436 -1.005 0.496 RESID 107 (G): 2.639 ----- 1.454 0.616 ----- 0.415 RESID 108 (T): 3.838 -0.245 -0.105 1.644 1.471 0.350 RESID 109 (L): -1.665 0.130 -1.171 -0.041 0.444 0.932 RESID 110 (L): 1.921 -0.068 -1.110 0.597 1.333 0.390 RESID 111 (E): 0.070 0.733 -1.244 -0.315 0.964 0.255 RESID 112 (L): -0.763 0.583 -0.678 -0.946 1.227 0.207 RESID 113 (E): -0.543 0.883 -0.286 -1.691 2.461 0.921 RESID 114 (H): -0.090 -0.077 0.727 0.389 2.126 0.520 RESID 115 (A): -2.650 -0.399 -0.267 -0.184 1.498 0.495 RESID 116 (T): -3.164 0.073 -3.207 -0.375 -1.829 0.617 RESID 117 (T): -3.236 0.105 -0.706 -1.211 -0.430 -0.360 RESID 118 (S): -0.541 0.309 0.135 -1.110 -1.184 0.135 RESID 119 (E): 1.360 -0.135 0.221 0.755 0.028 -0.225 RESID 120 (Q): -1.378 0.036 -0.591 -0.107 -0.641 0.272 RESID 121 (M): -1.660 0.079 -1.501 -1.205 -0.256 -0.065 RESID 122 (L): -1.413 -0.221 -2.152 0.451 0.211 -0.389 RESID 123 (V): -3.680 -0.254 -1.036 -0.511 0.285 -0.650 RESID 124 (E): -3.527 -0.143 1.865 -0.403 0.087 -0.370 RESID 125 (V): -0.755 0.184 0.238 -0.833 -0.168 0.432 RESID 126 (G): 3.503 ----- -0.737 0.527 ----- 0.085 RESID 127 (V): -3.543 -0.380 1.170 1.281 0.967 0.376 RESID 128 (G): -0.787 ----- 2.026 0.279 ----- 0.261 RESID 129 (W): 1.281 0.384 1.276 0.863 0.161 1.049 RESID 130 (E): -1.516 0.006 0.400 3.592 0.999 0.450 RESID 131 (M): -1.903 0.274 0.547 -1.430 -2.112 0.131 RESID 132 (A): -1.297 0.112 0.681 0.468 -0.642 0.048 RESID 133 (L): 0.091 -0.197 1.109 1.087 -0.055 0.621 RESID 134 (D): 0.520 0.215 1.567 0.190 -1.031 -0.335 RESID 135 (F): 1.247 0.166 0.055 0.742 0.430 -0.443 RESID 136 (L): 2.794 -0.843 0.379 1.224 -2.158 -0.401 RESID 137 (G): -2.833 ----- 0.300 0.680 ----- 0.204 RESID 138 (M): -2.856 -0.055 0.040 0.440 1.652 -0.238 RESID 139 (F): -0.691 -0.084 2.198 -0.488 -0.020 0.482 RESID 140 (I): 5.123 -0.219 -0.391 -0.007 -0.795 0.766 RESID 141 (R): -2.632 0.079 -0.260 -0.574 0.148 -0.263 RESID 142 (G): 0.497 ----- 1.328 0.699 ----- -0.463 RESID 143 (D): -2.171 -0.254 0.553 0.798 -2.182 0.309 RESID 144 (L): -0.397 -0.143 ----- -0.689 -1.193 -0.561 RESID 145 (P): ----- -0.451 0.336 1.735 -1.137 ----- RESID 146 (G): 0.365 ----- -0.724 0.421 ----- 0.091 RESID 147 (G): -3.457 ----- ----- -1.833 ----- 0.196 RESID 148 (P): ----- 0.098 -0.078 -0.971 0.348 ----- RESID 149 (V): 7.476 -0.033 ----- 0.089 0.984 0.510 RESID 150 (P): ----- -0.160 -0.204 -0.695 -0.159 ----- RESID 151 (E): 0.576 -0.010 ----- -0.741 0.309 0.148 RESID 152 (D): 5.078 0.000 0.905 -0.574 -1.183 0.034 RESID 153 (A): 2.090 0.106 1.047 -0.154 2.197 -0.173 RESID 154 (A): 0.360 0.039 0.846 -0.886 -0.865 0.255 RESID 155 (E): 1.882 -0.273 0.451 0.841 -1.536 0.142 RESID 156 (E): 1.044 0.212 -0.161 -2.335 0.470 -0.641 RESID 157 (F): 0.676 -0.096 1.417 -0.661 -0.332 0.048 RESID 158 (E): -3.750 0.038 ----- 1.204 -0.179 -0.060 RESID 159 (P): ----- 0.374 0.392 -0.570 1.078 ----- RESID 160 (S): -0.725 0.050 ----- 0.311 -1.413 0.711 RESID 161 (P): ----- 0.091 1.139 -0.101 -0.404 ----- RESID 162 (E): 0.282 0.028 -0.264 0.319 0.258 0.414 RESID 163 (M): 0.478 -0.007 0.718 0.697 0.176 0.276 RESID 164 (M): 1.923 -0.144 0.374 0.276 0.393 0.190 RESID 165 (R): 0.743 0.098 0.422 -0.412 -0.449 0.479 RESID 166 (I): 1.141 0.002 1.193 0.554 -0.217 0.026 RESID 167 (S): -0.213 0.019 0.269 0.979 -0.342 0.371 RESID 168 (Q): 1.346 0.061 0.419 0.663 0.054 0.007 RESID 169 (E): 2.074 0.156 1.164 -0.096 0.270 0.253 RESID 170 (R): 2.823 -0.208 -0.967 0.844 0.641 0.651 RESID 171 (G): 2.537 ----- 0.092 1.334 ----- 0.547 RESID 172 (E): -0.354 -0.075 0.804 0.725 -0.351 -0.383 RESID 173 (A): 0.281 0.116 2.297 0.179 -0.911 0.287 RESID 174 (W): -0.487 0.286 0.368 0.869 1.645 0.659 RESID 175 (A): -0.475 0.206 1.055 1.029 0.143 1.079 RESID 176 (A): -2.430 0.224 0.374 -0.018 -0.374 0.395 RESID 177 (L): 0.470 0.194 0.914 0.274 0.571 -0.263 RESID 178 (V): 1.922 -0.221 -0.936 2.378 0.303 1.175 RESID 179 (H): -3.403 0.282 -0.583 -1.665 -1.391 0.397 RESID 180 (S): 2.950 -0.108 -0.228 1.287 0.704 0.213 RESID 181 (G): 1.083 ----- -0.856 -0.700 ----- 0.651 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 168 Average Difference: 0.132 +/- 3.466 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 199 Average Difference: -0.029 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.285 ppm Count: 166 Average Difference: 0.110 +/- 1.285 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 180 Average Difference: -0.044 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 161 Average Difference: -0.296 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 168 Average Difference: -0.211 +/- 0.498 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 127.902 -2.302 RESID 2 (A): HA 4.300 4.300 4.749 -0.449 RESID 2 (A): C 177.600 177.600 177.030 0.570 RESID 2 (A): CA 52.600 52.600 52.006 0.594 RESID 2 (A): CB 19.200 19.200 19.500 -0.300 RESID 2 (A): H 8.380 8.380 8.708 -0.328 RESID 3 (S): N 115.000 115.000 117.179 -2.179 RESID 3 (S): HA 4.390 4.390 4.568 -0.178 RESID 3 (S): C 175.100 175.100 173.588 1.512 RESID 3 (S): CA 58.500 58.500 58.837 -0.337 RESID 3 (S): CB 63.800 63.800 66.095 -2.295 RESID 3 (S): H 8.250 8.250 8.881 -0.631 RESID 4 (G): N 110.700 110.700 109.186 1.514 RESID 4 (G): C 174.000 174.000 172.106 1.894 RESID 4 (G): CA 45.400 45.400 45.605 -0.205 RESID 4 (G): H 8.390 8.390 7.934 0.456 RESID 5 (Q): N 120.100 120.100 116.583 3.517 RESID 5 (Q): HA 4.310 4.310 4.372 -0.062 RESID 5 (Q): C 175.500 175.500 174.883 0.617 RESID 5 (Q): CA 55.600 55.600 53.580 2.020 RESID 5 (Q): CB 29.700 29.700 27.319 2.381 RESID 5 (Q): H 8.190 8.190 7.913 0.277 RESID 6 (A): N 126.000 126.000 125.343 0.657 RESID 6 (A): HA 4.360 4.360 4.429 -0.069 RESID 6 (A): C 177.300 177.300 176.307 0.993 RESID 6 (A): CA 52.300 52.300 51.347 0.953 RESID 6 (A): CB 19.200 19.200 17.680 1.520 RESID 6 (A): H 8.400 8.400 7.821 0.579 RESID 7 (T): N 119.200 119.200 120.562 -1.362 RESID 7 (T): HA 4.370 4.370 4.924 -0.554 RESID 7 (T): C 173.600 173.600 173.960 -0.360 RESID 7 (T): CA 63.200 63.200 62.670 0.530 RESID 7 (T): CB 70.600 70.600 69.418 1.182 RESID 7 (T): H 8.180 8.180 7.796 0.384 RESID 8 (E): N 127.500 127.500 128.368 -0.868 RESID 8 (E): HA 4.540 4.540 4.639 -0.099 RESID 8 (E): C 174.200 174.200 175.576 -1.376 RESID 8 (E): CA 55.100 55.100 54.185 0.914 RESID 8 (E): CB 31.900 31.900 31.705 0.195 RESID 8 (E): H 8.810 8.810 8.703 0.107 RESID 9 (R): N 122.100 122.100 123.344 -1.244 RESID 9 (R): HA 5.060 5.060 4.819 0.241 RESID 9 (R): C 175.000 175.000 175.600 -0.600 RESID 9 (R): CA 54.800 54.800 54.476 0.324 RESID 9 (R): CB 31.600 31.600 30.253 1.347 RESID 9 (R): H 8.070 8.070 8.642 -0.572 RESID 10 (A): N 126.300 126.300 122.186 4.114 RESID 10 (A): HA 4.640 4.640 4.591 0.049 RESID 10 (A): C 173.800 173.800 174.967 -1.167 RESID 10 (A): CA 51.100 51.100 51.772 -0.672 RESID 10 (A): CB 22.800 22.800 21.545 1.255 RESID 10 (A): H 9.390 9.390 8.373 1.016 RESID 11 (L): N 117.500 117.500 119.862 -2.362 RESID 11 (L): HA 5.790 5.790 5.384 0.406 RESID 11 (L): C 178.100 178.100 175.589 2.511 RESID 11 (L): CA 53.100 53.100 53.747 -0.647 RESID 11 (L): CB 45.400 45.400 46.294 -0.894 RESID 11 (L): H 8.280 8.280 8.303 -0.023 RESID 12 (G): N 113.400 113.400 109.677 3.723 RESID 12 (G): C 174.800 174.800 172.047 2.753 RESID 12 (G): CA 44.500 44.500 45.776 -1.276 RESID 12 (G): H 8.830 8.830 8.961 -0.131 RESID 13 (R): N 119.600 119.600 118.153 1.447 RESID 13 (R): HA 5.040 5.040 4.591 0.449 RESID 13 (R): C 174.900 174.900 174.260 0.640 RESID 13 (R): CA 55.800 55.800 55.219 0.581 RESID 13 (R): CB 33.600 33.600 33.399 0.201 RESID 13 (R): H 8.160 8.160 8.267 -0.107 RESID 14 (R): N 121.900 121.900 118.032 3.868 RESID 14 (R): HA 4.530 4.530 4.603 -0.073 RESID 14 (R): C 174.000 174.000 174.241 -0.241 RESID 14 (R): CA 55.200 55.200 55.281 -0.081 RESID 14 (R): CB 34.700 34.700 32.728 1.972 RESID 14 (R): H 8.780 8.780 8.688 0.092 RESID 15 (T): N 121.700 121.700 118.151 3.549 RESID 15 (T): HA 4.420 4.420 4.768 -0.348 RESID 15 (T): C 173.700 173.700 174.356 -0.656 RESID 15 (T): CA 63.600 63.600 62.194 1.406 RESID 15 (T): CB 68.600 68.600 69.665 -1.065 RESID 15 (T): H 8.800 8.800 8.404 0.396 RESID 16 (I): N 124.200 124.200 120.395 3.805 RESID 16 (I): HA 4.940 4.940 4.860 0.080 RESID 16 (I): CA 59.300 59.300 57.369 1.931 RESID 16 (I): CB 38.200 38.200 38.725 -0.525 RESID 16 (I): H 8.420 8.420 8.628 -0.208 RESID 17 (P): HA 4.180 4.180 4.188 -0.008 RESID 17 (P): C 178.100 178.100 177.348 0.752 RESID 17 (P): CA 67.200 67.200 65.542 1.658 RESID 17 (P): CB 30.700 30.700 31.346 -0.646 RESID 18 (A): N 114.800 114.800 119.403 -4.603 RESID 18 (A): HA 4.270 4.270 4.232 0.038 RESID 18 (A): C 177.000 177.000 177.705 -0.705 RESID 18 (A): CA 53.100 53.100 53.217 -0.117 RESID 18 (A): CB 19.500 19.500 19.344 0.156 RESID 18 (A): H 8.060 8.060 8.389 -0.329 RESID 19 (G): N 107.100 107.100 105.302 1.798 RESID 19 (G): C 171.900 171.900 171.944 -0.044 RESID 19 (G): CA 44.000 44.000 44.674 -0.674 RESID 19 (G): H 8.140 8.140 7.543 0.597 RESID 20 (E): N 120.000 120.000 119.805 0.195 RESID 20 (E): HA 4.320 4.320 4.306 0.014 RESID 20 (E): C 175.600 175.600 174.726 0.874 RESID 20 (E): CA 57.300 57.300 56.297 1.003 RESID 20 (E): CB 29.100 29.100 30.283 -1.183 RESID 20 (E): H 8.380 8.380 8.504 -0.124 RESID 21 (A): N 129.500 129.500 125.378 4.122 RESID 21 (A): HA 4.610 4.610 4.693 -0.083 RESID 21 (A): C 177.200 177.200 175.916 1.284 RESID 21 (A): CA 51.200 51.200 51.004 0.196 RESID 21 (A): CB 22.500 22.500 22.720 -0.220 RESID 21 (A): H 8.660 8.660 8.304 0.356 RESID 22 (R): N 120.400 120.400 118.719 1.681 RESID 22 (R): HA 4.950 4.950 4.703 0.247 RESID 22 (R): C 173.400 173.400 175.742 -2.342 RESID 22 (R): CA 55.500 55.500 54.114 1.385 RESID 22 (R): CB 32.500 32.500 32.182 0.318 RESID 22 (R): H 8.090 8.090 8.152 -0.062 RESID 23 (S): N 113.800 113.800 114.738 -0.938 RESID 23 (S): HA 5.560 5.560 5.430 0.130 RESID 23 (S): C 174.500 174.500 173.845 0.655 RESID 23 (S): CA 55.600 55.600 56.734 -1.134 RESID 23 (S): CB 67.300 67.300 65.579 1.721 RESID 23 (S): H 8.080 8.080 8.447 -0.367 RESID 24 (I): N 112.700 112.700 120.313 -7.613 RESID 24 (I): HA 4.950 4.950 4.576 0.374 RESID 24 (I): C 175.400 175.400 174.682 0.718 RESID 24 (I): CA 58.300 58.300 60.674 -2.374 RESID 24 (I): CB 39.900 39.900 38.475 1.425 RESID 24 (I): H 7.980 7.980 8.391 -0.411 RESID 25 (I): N 121.800 121.800 127.765 -5.965 RESID 25 (I): HA 4.960 4.960 4.998 -0.038 RESID 25 (I): C 174.800 174.800 175.142 -0.342 RESID 25 (I): CA 60.700 60.700 59.495 1.206 RESID 25 (I): CB 41.300 41.300 40.076 1.224 RESID 25 (I): H 8.960 8.960 8.194 0.766 RESID 26 (I): N 127.900 127.900 127.714 0.186 RESID 26 (I): HA 4.770 4.770 4.518 0.252 RESID 26 (I): C 175.000 175.000 174.973 0.027 RESID 26 (I): CA 59.900 59.900 60.419 -0.519 RESID 26 (I): CB 42.100 42.100 38.400 3.700 RESID 26 (I): H 9.210 9.210 8.592 0.618 RESID 27 (R): N 124.100 124.100 127.362 -3.262 RESID 27 (R): HA 5.850 5.850 5.396 0.454 RESID 27 (R): C 176.200 176.200 175.711 0.489 RESID 27 (R): CA 54.100 54.100 54.840 -0.740 RESID 27 (R): CB 32.900 32.900 32.382 0.518 RESID 27 (R): H 8.670 8.670 8.647 0.023 RESID 28 (Q): N 122.900 122.900 121.298 1.602 RESID 28 (Q): HA 4.710 4.710 5.048 -0.338 RESID 28 (Q): C 173.200 173.200 174.346 -1.146 RESID 28 (Q): CA 54.400 54.400 54.679 -0.279 RESID 28 (Q): CB 35.200 35.200 32.551 2.649 RESID 28 (Q): H 9.310 9.310 8.595 0.715 RESID 29 (R): N 121.400 121.400 124.331 -2.931 RESID 29 (R): HA 5.260 5.260 5.038 0.222 RESID 29 (R): C 175.400 175.400 175.456 -0.056 RESID 29 (R): CA 55.100 55.100 54.371 0.729 RESID 29 (R): CB 32.500 32.500 30.924 1.576 RESID 29 (R): H 8.510 8.510 7.997 0.513 RESID 30 (Y): N 120.000 120.000 126.460 -6.460 RESID 30 (Y): HA 4.600 4.600 4.459 0.141 RESID 30 (Y): C 175.600 175.600 175.832 -0.232 RESID 30 (Y): CA 56.900 56.900 57.582 -0.682 RESID 30 (Y): CB 42.700 42.700 39.816 2.884 RESID 30 (Y): H 9.140 9.140 8.952 0.188 RESID 31 (D): N 126.400 126.400 121.959 4.441 RESID 31 (D): HA 4.880 4.880 4.793 0.087 RESID 31 (D): C 174.500 174.500 174.569 -0.069 RESID 31 (D): CA 53.200 53.200 53.617 -0.417 RESID 31 (D): CB 39.200 39.200 41.183 -1.983 RESID 31 (D): H 9.140 9.140 8.302 0.838 RESID 32 (A): N 123.100 123.100 121.151 1.949 RESID 32 (A): HA 4.690 4.690 4.714 -0.024 RESID 32 (A): CA 50.100 50.100 49.132 0.968 RESID 32 (A): CB 20.200 20.200 20.508 -0.308 RESID 32 (A): H 7.770 7.770 7.477 0.293 RESID 33 (P): HA 4.650 4.650 4.441 0.209 RESID 33 (P): C 178.100 178.100 177.492 0.608 RESID 33 (P): CA 62.000 62.000 62.793 -0.793 RESID 33 (P): CB 33.000 33.000 32.405 0.595 RESID 34 (V): N 123.500 123.500 121.107 2.393 RESID 34 (V): HA 3.960 3.960 3.663 0.297 RESID 34 (V): C 177.500 177.500 177.569 -0.069 RESID 34 (V): CA 66.000 66.000 66.901 -0.901 RESID 34 (V): CB 32.000 32.000 31.769 0.231 RESID 34 (V): H 8.570 8.570 8.723 -0.153 RESID 35 (D): N 116.200 116.200 119.388 -3.188 RESID 35 (D): HA 4.290 4.290 4.224 0.066 RESID 35 (D): C 178.800 178.800 178.566 0.234 RESID 35 (D): CA 57.500 57.500 58.174 -0.674 RESID 35 (D): CB 40.400 40.400 39.881 0.519 RESID 35 (D): H 8.520 8.520 8.856 -0.336 RESID 36 (E): N 120.100 120.100 120.177 -0.077 RESID 36 (E): HA 4.260 4.260 4.138 0.122 RESID 36 (E): C 179.000 179.000 179.267 -0.267 RESID 36 (E): CA 58.400 58.400 59.168 -0.768 RESID 36 (E): CB 29.700 29.700 29.474 0.226 RESID 36 (E): H 7.360 7.360 8.146 -0.786 RESID 37 (V): N 121.800 121.800 119.869 1.931 RESID 37 (V): HA 3.370 3.370 3.494 -0.124 RESID 37 (V): C 177.100 177.100 177.837 -0.737 RESID 37 (V): CA 66.900 66.900 66.383 0.517 RESID 37 (V): CB 31.000 31.000 31.359 -0.359 RESID 37 (V): H 7.680 7.680 7.819 -0.139 RESID 38 (W): N 119.800 119.800 121.054 -1.254 RESID 38 (W): HA 3.990 3.990 4.305 -0.315 RESID 38 (W): C 180.700 180.700 177.940 2.760 RESID 38 (W): CA 60.900 60.900 60.644 0.256 RESID 38 (W): CB 29.300 29.300 29.620 -0.320 RESID 38 (W): H 9.160 9.160 8.783 0.377 RESID 39 (S): N 116.100 116.100 114.984 1.116 RESID 39 (S): HA 4.010 4.010 4.279 -0.269 RESID 39 (S): C 175.700 175.700 176.364 -0.664 RESID 39 (S): CA 62.700 62.700 61.497 1.203 RESID 39 (S): CB 62.700 62.700 62.856 -0.156 RESID 39 (S): H 8.230 8.230 7.941 0.289 RESID 40 (A): N 122.300 122.300 124.836 -2.536 RESID 40 (A): HA 4.020 4.020 4.403 -0.383 RESID 40 (A): C 176.700 176.700 178.992 -2.292 RESID 40 (A): CA 55.200 55.200 54.937 0.263 RESID 40 (A): CB 18.800 18.800 18.614 0.186 RESID 40 (A): H 7.770 7.770 7.548 0.222 RESID 41 (C): N 109.400 109.400 114.449 -5.049 RESID 41 (C): HA 4.510 4.510 4.565 -0.055 RESID 41 (C): C 172.200 172.200 176.495 -4.295 RESID 41 (C): CA 61.100 61.100 60.707 0.393 RESID 41 (C): CB 29.800 29.800 27.033 2.767 RESID 41 (C): H 7.080 7.080 8.143 -1.063 RESID 42 (T): N 100.100 100.100 111.795 -11.695 RESID 42 (T): HA 4.240 4.240 4.192 0.048 RESID 42 (T): C 173.500 173.500 174.809 -1.309 RESID 42 (T): CA 62.200 62.200 62.743 -0.543 RESID 42 (T): CB 71.800 71.800 69.801 1.999 RESID 42 (T): H 6.800 6.800 7.549 -0.749 RESID 43 (D): N 123.000 123.000 123.431 -0.431 RESID 43 (D): HA 5.080 5.080 4.937 0.143 RESID 43 (D): CA 50.600 50.600 51.342 -0.742 RESID 43 (D): CB 42.000 42.000 43.047 -1.046 RESID 43 (D): H 8.040 8.040 7.483 0.557 RESID 44 (P): HA 3.960 3.960 4.220 -0.260 RESID 44 (P): C 176.300 176.300 177.738 -1.438 RESID 44 (P): CA 65.900 65.900 64.721 1.179 RESID 44 (P): CB 32.700 32.700 32.326 0.374 RESID 45 (N): N 112.700 112.700 116.368 -3.668 RESID 45 (N): HA 4.520 4.520 4.596 -0.076 RESID 45 (N): C 175.900 175.900 177.087 -1.187 RESID 45 (N): CA 55.100 55.100 55.665 -0.565 RESID 45 (N): CB 38.900 38.900 37.980 0.920 RESID 45 (N): H 8.160 8.160 8.033 0.127 RESID 46 (R): N 117.700 117.700 118.505 -0.805 RESID 46 (R): HA 4.250 4.250 4.315 -0.065 RESID 46 (R): C 177.100 177.100 178.317 -1.217 RESID 46 (R): CA 58.400 58.400 58.324 0.076 RESID 46 (R): CB 31.800 31.800 30.743 1.057 RESID 46 (R): H 7.940 7.940 7.840 0.100 RESID 47 (I): N 120.100 120.100 120.035 0.065 RESID 47 (I): HA 3.420 3.420 3.424 -0.004 RESID 47 (I): C 177.400 177.400 176.239 1.161 RESID 47 (I): CA 64.400 64.400 64.626 -0.226 RESID 47 (I): CB 39.500 39.500 37.762 1.738 RESID 47 (I): H 8.610 8.610 7.528 1.082 RESID 48 (N): N 112.100 112.100 114.822 -2.722 RESID 48 (N): HA 3.780 3.780 4.399 -0.619 RESID 48 (N): C 175.300 175.300 175.987 -0.687 RESID 48 (N): CA 54.400 54.400 53.895 0.505 RESID 48 (N): CB 38.200 38.200 38.196 0.004 RESID 48 (N): H 7.440 7.440 7.785 -0.345 RESID 49 (R): N 115.600 115.600 119.884 -4.284 RESID 49 (R): HA 4.120 4.120 4.163 -0.043 RESID 49 (R): C 174.700 174.700 176.556 -1.856 RESID 49 (R): CA 55.900 55.900 58.080 -2.180 RESID 49 (R): CB 29.900 29.900 30.380 -0.480 RESID 49 (R): H 7.370 7.370 7.286 0.084 RESID 50 (W): N 112.500 112.500 112.947 -0.447 RESID 50 (W): HA 4.860 4.860 4.876 -0.016 RESID 50 (W): C 173.400 173.400 174.626 -1.226 RESID 50 (W): CA 55.800 55.800 56.003 -0.203 RESID 50 (W): CB 31.500 31.500 31.401 0.099 RESID 50 (W): H 6.860 6.860 7.056 -0.196 RESID 51 (F): N 126.400 126.400 118.853 7.547 RESID 51 (F): HA 4.690 4.690 4.766 -0.076 RESID 51 (F): C 173.000 173.000 174.224 -1.224 RESID 51 (F): CA 55.000 55.000 56.120 -1.120 RESID 51 (F): CB 37.600 37.600 41.397 -3.797 RESID 51 (F): H 7.830 7.830 7.342 0.488 RESID 52 (I): N 126.800 126.800 120.048 6.752 RESID 52 (I): HA 3.760 3.760 3.941 -0.181 RESID 52 (I): C 172.600 172.600 174.433 -1.833 RESID 52 (I): CA 59.900 59.900 60.556 -0.656 RESID 52 (I): CB 41.600 41.600 38.464 3.136 RESID 52 (I): H 6.010 6.010 6.772 -0.762 RESID 53 (E): N 124.400 124.400 121.347 3.053 RESID 53 (E): HA 3.850 3.850 4.545 -0.695 RESID 53 (E): CA 54.800 54.800 52.627 2.173 RESID 53 (E): CB 31.700 31.700 31.215 0.485 RESID 53 (E): H 8.280 8.280 8.263 0.017 RESID 54 (P): HA 4.920 4.920 4.536 0.384 RESID 54 (P): C 175.500 175.500 175.859 -0.359 RESID 54 (P): CA 62.000 62.000 62.964 -0.964 RESID 54 (P): CB 31.800 31.800 31.089 0.711 RESID 55 (K): N 120.200 120.200 125.570 -5.370 RESID 55 (K): HA 4.780 4.780 4.310 0.470 RESID 55 (K): C 176.000 176.000 175.934 0.066 RESID 55 (K): CA 54.200 54.200 55.867 -1.667 RESID 55 (K): CB 35.300 35.300 33.203 2.097 RESID 55 (K): H 8.370 8.370 8.047 0.323 RESID 56 (G): N 109.400 109.400 111.371 -1.971 RESID 56 (G): C 171.400 171.400 173.321 -1.921 RESID 56 (G): CA 45.400 45.400 45.461 -0.061 RESID 56 (G): H 8.640 8.640 7.754 0.886 RESID 57 (D): N 123.800 123.800 121.399 2.401 RESID 57 (D): HA 4.900 4.900 4.630 0.270 RESID 57 (D): C 175.600 175.600 176.904 -1.304 RESID 57 (D): CA 52.400 52.400 54.984 -2.584 RESID 57 (D): CB 40.700 40.700 41.584 -0.884 RESID 57 (D): H 7.790 7.790 8.392 -0.602 RESID 58 (L): N 122.800 122.800 118.107 4.693 RESID 58 (L): HA 4.270 4.270 4.091 0.179 RESID 58 (L): C 173.700 173.700 176.300 -2.600 RESID 58 (L): CA 54.500 54.500 55.697 -1.197 RESID 58 (L): CB 38.300 38.300 41.486 -3.187 RESID 58 (L): H 8.330 8.330 8.118 0.212 RESID 59 (R): N 121.800 121.800 113.470 8.330 RESID 59 (R): HA 4.710 4.710 3.949 0.761 RESID 59 (R): CA 54.100 54.100 56.390 -2.290 RESID 59 (R): CB 31.800 31.800 29.907 1.893 RESID 59 (R): H 8.120 8.120 8.626 -0.506 RESID 60 (E): N 122.800 122.800 122.806 -0.006 RESID 60 (E): HA 3.870 3.870 3.993 -0.123 RESID 60 (E): C 177.200 177.200 177.620 -0.420 RESID 60 (E): CA 60.000 60.000 58.048 1.952 RESID 60 (E): CB 30.200 30.200 29.837 0.363 RESID 60 (E): H 9.130 9.130 8.591 0.539 RESID 61 (G): N 117.100 117.100 114.624 2.476 RESID 61 (G): C 174.900 174.900 174.166 0.734 RESID 61 (G): CA 45.600 45.600 44.759 0.841 RESID 61 (G): H 8.710 8.710 8.407 0.303 RESID 62 (G): N 110.300 110.300 109.622 0.678 RESID 62 (G): C 174.200 174.200 172.556 1.644 RESID 62 (G): CA 43.400 43.400 43.485 -0.085 RESID 62 (G): H 8.760 8.760 8.595 0.165 RESID 63 (N): N 117.800 117.800 117.012 0.788 RESID 63 (N): HA 5.490 5.490 4.919 0.571 RESID 63 (N): C 171.400 171.400 173.102 -1.702 RESID 63 (N): CA 52.900 52.900 52.478 0.422 RESID 63 (N): CB 41.500 41.500 41.245 0.255 RESID 63 (N): H 8.890 8.890 8.131 0.759 RESID 64 (F): N 113.500 113.500 114.611 -1.111 RESID 64 (F): HA 5.500 5.500 5.004 0.496 RESID 64 (F): C 173.200 173.200 172.690 0.510 RESID 64 (F): CA 55.900 55.900 55.997 -0.097 RESID 64 (F): CB 44.600 44.600 42.443 2.157 RESID 64 (F): H 8.700 8.700 8.552 0.148 RESID 65 (A): N 122.200 122.200 124.444 -2.244 RESID 65 (A): HA 4.350 4.350 4.817 -0.467 RESID 65 (A): C 176.000 176.000 175.630 0.370 RESID 65 (A): CA 52.500 52.500 51.122 1.378 RESID 65 (A): CB 21.800 21.800 21.277 0.523 RESID 65 (A): H 8.690 8.690 8.399 0.291 RESID 66 (L): N 123.800 123.800 124.560 -0.760 RESID 66 (L): HA 4.520 4.520 4.607 -0.087 RESID 66 (L): C 175.800 175.800 177.183 -1.383 RESID 66 (L): CA 52.500 52.500 53.970 -1.470 RESID 66 (L): CB 42.400 42.400 42.996 -0.596 RESID 66 (L): H 8.350 8.350 8.263 0.087 RESID 67 (Q): N 127.400 127.400 122.224 5.176 RESID 67 (Q): HA 3.900 3.900 4.092 -0.192 RESID 67 (Q): C 176.600 176.600 177.010 -0.410 RESID 67 (Q): CA 57.800 57.800 56.421 1.379 RESID 67 (Q): CB 28.000 28.000 28.446 -0.446 RESID 67 (Q): H 8.590 8.590 8.692 -0.102 RESID 68 (G): N 114.800 114.800 114.408 0.392 RESID 68 (G): C 173.700 173.700 173.508 0.192 RESID 68 (G): CA 45.700 45.700 45.459 0.241 RESID 68 (G): H 8.920 8.920 8.757 0.163 RESID 69 (N): N 124.000 124.000 116.580 7.420 RESID 69 (N): HA 4.600 4.600 4.329 0.271 RESID 69 (N): C 173.300 173.300 172.243 1.057 RESID 69 (N): CA 52.900 52.900 53.427 -0.527 RESID 69 (N): CB 41.600 41.600 39.544 2.056 RESID 69 (N): H 8.360 8.360 7.870 0.490 RESID 70 (A): N 127.200 127.200 120.156 7.044 RESID 70 (A): HA 4.170 4.170 4.326 -0.156 RESID 70 (A): C 174.500 174.500 174.631 -0.131 RESID 70 (A): CA 52.500 52.500 50.814 1.686 RESID 70 (A): CB 18.600 18.600 21.246 -2.646 RESID 70 (A): H 8.930 8.930 7.470 1.460 RESID 71 (S): N 111.000 111.000 114.717 -3.717 RESID 71 (S): HA 4.170 4.170 5.058 -0.888 RESID 71 (S): C 170.900 170.900 173.519 -2.619 RESID 71 (S): CA 56.300 56.300 56.386 -0.087 RESID 71 (S): CB 66.600 66.600 66.431 0.169 RESID 71 (S): H 7.980 7.980 8.246 -0.266 RESID 72 (G): N 102.700 102.700 109.190 -6.490 RESID 72 (G): C 171.700 171.700 171.569 0.131 RESID 72 (G): CA 46.200 46.200 45.465 0.735 RESID 72 (G): H 6.940 6.940 7.905 -0.965 RESID 73 (D): N 117.900 117.900 117.229 0.671 RESID 73 (D): HA 5.430 5.430 5.476 -0.046 RESID 73 (D): C 176.100 176.100 175.540 0.560 RESID 73 (D): CA 52.700 52.700 51.875 0.825 RESID 73 (D): CB 43.600 43.600 44.549 -0.949 RESID 73 (D): H 8.770 8.770 8.743 0.027 RESID 74 (I): N 120.200 120.200 119.486 0.714 RESID 74 (I): HA 4.530 4.530 4.385 0.145 RESID 74 (I): C 175.600 175.600 177.094 -1.494 RESID 74 (I): CA 61.700 61.700 59.153 2.547 RESID 74 (I): CB 36.700 36.700 35.763 0.937 RESID 74 (I): H 8.060 8.060 8.243 -0.183 RESID 75 (L): N 130.400 130.400 128.292 2.108 RESID 75 (L): HA 4.330 4.330 4.242 0.088 RESID 75 (L): C 178.100 178.100 177.390 0.710 RESID 75 (L): CA 57.000 57.000 57.244 -0.244 RESID 75 (L): CB 42.000 42.000 42.595 -0.595 RESID 75 (L): H 8.710 8.710 8.229 0.481 RESID 76 (R): N 115.700 115.700 116.532 -0.832 RESID 76 (R): HA 4.840 4.840 4.500 0.340 RESID 76 (R): C 174.900 174.900 173.631 1.269 RESID 76 (R): CA 54.700 54.700 55.782 -1.082 RESID 76 (R): CB 33.900 33.900 33.475 0.425 RESID 76 (R): H 8.130 8.130 7.927 0.203 RESID 77 (C): N 127.100 127.100 122.536 4.564 RESID 77 (C): HA 5.130 5.130 5.383 -0.253 RESID 77 (C): C 171.700 171.700 174.472 -2.772 RESID 77 (C): CA 54.600 54.600 55.519 -0.919 RESID 77 (C): CB 33.000 33.000 29.281 3.719 RESID 77 (C): H 10.630 10.630 8.725 1.905 RESID 78 (E): N 128.200 128.200 125.352 2.848 RESID 78 (E): HA 4.950 4.950 4.794 0.156 RESID 78 (E): CA 52.100 52.100 53.230 -1.130 RESID 78 (E): CB 30.500 30.500 29.314 1.186 RESID 78 (E): H 9.460 9.460 8.564 0.896 RESID 79 (P): HA 2.780 2.780 3.747 -0.967 RESID 79 (P): CA 60.500 60.500 61.142 -0.642 RESID 79 (P): CB 31.600 31.600 31.357 0.243 RESID 80 (P): HA 2.250 2.250 2.959 -0.709 RESID 80 (P): C 171.400 171.400 175.970 -4.570 RESID 80 (P): CA 63.700 63.700 61.512 2.188 RESID 80 (P): CB 30.500 30.500 32.002 -1.502 RESID 81 (R): N 113.700 113.700 117.781 -4.081 RESID 81 (R): HA 4.700 4.700 4.112 0.588 RESID 81 (R): C 176.500 176.500 176.089 0.411 RESID 81 (R): CA 57.400 57.400 57.436 -0.036 RESID 81 (R): CB 34.200 34.200 31.021 3.179 RESID 81 (R): H 7.640 7.640 7.684 -0.044 RESID 82 (R): N 121.000 121.000 114.176 6.824 RESID 82 (R): HA 5.700 5.700 5.441 0.259 RESID 82 (R): C 172.700 172.700 173.852 -1.152 RESID 82 (R): CA 55.900 55.900 54.982 0.918 RESID 82 (R): CB 34.100 34.100 33.952 0.148 RESID 82 (R): H 7.710 7.710 7.662 0.048 RESID 83 (L): N 130.800 130.800 123.329 7.471 RESID 83 (L): HA 5.250 5.250 5.029 0.221 RESID 83 (L): C 174.000 174.000 175.310 -1.310 RESID 83 (L): CA 53.700 53.700 54.042 -0.342 RESID 83 (L): CB 47.100 47.100 45.143 1.957 RESID 83 (L): H 9.080 9.080 9.081 -0.001 RESID 84 (T): N 124.200 124.200 122.784 1.416 RESID 84 (T): HA 5.340 5.340 5.131 0.209 RESID 84 (T): C 174.100 174.100 173.525 0.575 RESID 84 (T): CA 62.700 62.700 62.133 0.568 RESID 84 (T): CB 69.600 69.600 70.276 -0.676 RESID 84 (T): H 9.310 9.310 8.706 0.604 RESID 85 (I): N 121.600 121.600 121.872 -0.272 RESID 85 (I): HA 5.630 5.630 5.109 0.521 RESID 85 (I): C 175.000 175.000 173.807 1.193 RESID 85 (I): CA 59.300 59.300 59.173 0.127 RESID 85 (I): CB 40.900 40.900 42.644 -1.744 RESID 85 (I): H 9.700 9.700 8.559 1.141 RESID 86 (S): N 117.900 117.900 117.168 0.732 RESID 86 (S): HA 5.270 5.270 4.972 0.298 RESID 86 (S): C 172.200 172.200 174.247 -2.047 RESID 86 (S): CA 57.600 57.600 57.740 -0.140 RESID 86 (S): CB 65.700 65.700 64.859 0.841 RESID 86 (S): H 9.290 9.290 8.616 0.674 RESID 87 (W): N 120.000 120.000 125.692 -5.692 RESID 87 (W): HA 5.130 5.130 5.179 -0.049 RESID 87 (W): C 175.500 175.500 173.514 1.986 RESID 87 (W): CA 57.900 57.900 56.804 1.096 RESID 87 (W): CB 31.500 31.500 32.059 -0.559 RESID 87 (W): H 7.790 7.790 8.931 -1.141 RESID 88 (V): N 132.200 132.200 129.951 2.249 RESID 88 (V): HA 4.460 4.460 4.428 0.032 RESID 88 (V): C 175.100 175.100 174.620 0.480 RESID 88 (V): CA 62.000 62.000 60.189 1.811 RESID 88 (V): CB 32.500 32.500 31.417 1.083 RESID 88 (V): H 9.620 9.620 8.264 1.356 RESID 89 (Y): N 130.300 130.300 129.277 1.023 RESID 89 (Y): HA 4.440 4.440 4.283 0.157 RESID 89 (Y): C 173.900 173.900 175.361 -1.461 RESID 89 (Y): CA 56.800 56.800 57.852 -1.052 RESID 89 (Y): CB 42.100 42.100 40.057 2.043 RESID 89 (Y): H 9.670 9.670 8.814 0.856 RESID 90 (E): N 127.100 127.100 125.721 1.379 RESID 90 (E): HA 3.940 3.940 4.018 -0.078 RESID 90 (E): C 176.700 176.700 176.988 -0.288 RESID 90 (E): CA 58.300 58.300 58.034 0.266 RESID 90 (E): CB 29.200 29.200 29.222 -0.022 RESID 90 (E): H 8.080 8.080 7.787 0.293 RESID 91 (G): N 113.100 113.100 113.974 -0.874 RESID 91 (G): C 173.900 173.900 173.910 -0.010 RESID 91 (G): CA 45.200 45.200 45.269 -0.069 RESID 91 (G): H 8.850 8.850 8.770 0.080 RESID 92 (K): N 120.100 120.100 121.180 -1.080 RESID 92 (K): HA 4.990 4.990 4.901 0.089 RESID 92 (K): CA 52.500 52.500 53.001 -0.501 RESID 92 (K): CB 33.200 33.200 33.919 -0.719 RESID 92 (K): H 8.270 8.270 7.844 0.426 RESID 93 (P): HA 4.620 4.620 4.453 0.167 RESID 93 (P): C 176.700 176.700 176.256 0.444 RESID 93 (P): CA 62.400 62.400 62.475 -0.075 RESID 93 (P): CB 31.400 31.400 32.370 -0.970 RESID 94 (D): N 124.500 124.500 120.114 4.386 RESID 94 (D): HA 4.860 4.860 4.567 0.293 RESID 94 (D): C 177.100 177.100 176.358 0.742 RESID 94 (D): CA 55.900 55.900 55.028 0.872 RESID 94 (D): CB 40.500 40.500 40.865 -0.365 RESID 94 (D): H 8.850 8.850 8.597 0.253 RESID 95 (S): N 118.600 118.600 122.295 -3.695 RESID 95 (S): HA 5.280 5.280 4.972 0.308 RESID 95 (S): C 173.700 173.700 173.521 0.179 RESID 95 (S): CA 57.900 57.900 57.427 0.473 RESID 95 (S): CB 65.600 65.600 66.297 -0.697 RESID 95 (S): H 9.260 9.260 8.566 0.694 RESID 96 (E): N 124.100 124.100 121.276 2.824 RESID 96 (E): HA 5.180 5.180 5.105 0.075 RESID 96 (E): C 172.400 172.400 174.240 -1.840 RESID 96 (E): CA 57.200 57.200 55.419 1.782 RESID 96 (E): CB 36.100 36.100 33.435 2.665 RESID 96 (E): H 8.620 8.620 8.296 0.324 RESID 97 (V): N 128.100 128.100 126.788 1.312 RESID 97 (V): HA 4.770 4.770 4.496 0.274 RESID 97 (V): C 173.100 173.100 174.872 -1.772 RESID 97 (V): CA 60.100 60.100 60.439 -0.339 RESID 97 (V): CB 34.200 34.200 32.713 1.487 RESID 97 (V): H 9.180 9.180 8.811 0.369 RESID 98 (E): N 126.200 126.200 127.008 -0.808 RESID 98 (E): HA 5.580 5.580 5.014 0.566 RESID 98 (E): C 172.100 172.100 175.228 -3.128 RESID 98 (E): CA 54.200 54.200 54.572 -0.372 RESID 98 (E): CB 35.200 35.200 31.595 3.605 RESID 98 (E): H 9.300 9.300 8.761 0.539 RESID 99 (L): N 128.600 128.600 126.278 2.322 RESID 99 (L): HA 5.080 5.080 4.591 0.489 RESID 99 (L): C 175.100 175.100 174.257 0.843 RESID 99 (L): CA 52.700 52.700 54.202 -1.502 RESID 99 (L): CB 46.400 46.400 45.230 1.170 RESID 99 (L): H 9.330 9.330 8.649 0.681 RESID 100 (R): N 124.700 124.700 127.791 -3.091 RESID 100 (R): HA 5.390 5.390 4.844 0.546 RESID 100 (R): C 175.400 175.400 174.012 1.388 RESID 100 (R): CA 54.600 54.600 54.944 -0.344 RESID 100 (R): CB 34.100 34.100 33.472 0.628 RESID 100 (R): H 9.430 9.430 8.334 1.096 RESID 101 (L): N 122.900 122.900 127.328 -4.428 RESID 101 (L): HA 5.620 5.620 5.426 0.194 RESID 101 (L): C 177.100 177.100 175.221 1.879 RESID 101 (L): CA 53.000 53.000 53.590 -0.590 RESID 101 (L): CB 44.900 44.900 45.235 -0.335 RESID 101 (L): H 9.120 9.120 8.430 0.690 RESID 102 (S): N 113.800 113.800 115.674 -1.874 RESID 102 (S): HA 4.690 4.690 4.705 -0.015 RESID 102 (S): C 172.700 172.700 172.739 -0.039 RESID 102 (S): CA 57.000 57.000 57.546 -0.546 RESID 102 (S): CB 65.700 65.700 65.289 0.411 RESID 102 (S): H 8.770 8.770 8.778 -0.008 RESID 103 (E): N 123.400 123.400 128.111 -4.711 RESID 103 (E): HA 4.440 4.440 4.615 -0.175 RESID 103 (E): C 176.600 176.600 176.090 0.510 RESID 103 (E): CA 57.500 57.500 56.259 1.241 RESID 103 (E): CB 30.200 30.200 30.414 -0.214 RESID 103 (E): H 9.200 9.200 8.605 0.595 RESID 104 (E): N 126.500 126.500 127.407 -0.907 RESID 104 (E): HA 4.450 4.450 4.588 -0.138 RESID 104 (E): C 175.600 175.600 175.707 -0.107 RESID 104 (E): CA 55.700 55.700 55.110 0.590 RESID 104 (E): CB 31.300 31.300 31.889 -0.589 RESID 104 (E): H 8.110 8.110 8.419 -0.309 RESID 105 (G): N 118.000 118.000 113.496 4.504 RESID 105 (G): C 174.700 174.700 174.076 0.624 RESID 105 (G): CA 47.100 47.100 45.219 1.881 RESID 105 (G): H 9.030 9.030 8.693 0.337 RESID 106 (D): N 126.200 126.200 127.143 -0.943 RESID 106 (D): HA 4.750 4.750 4.798 -0.048 RESID 106 (D): C 175.600 175.600 174.996 0.604 RESID 106 (D): CA 54.300 54.300 53.702 0.598 RESID 106 (D): CB 40.800 40.800 39.900 0.900 RESID 106 (D): H 8.800 8.800 8.424 0.376 RESID 107 (G): N 109.500 109.500 108.165 1.335 RESID 107 (G): C 174.400 174.400 172.000 2.400 RESID 107 (G): CA 44.800 44.800 45.574 -0.774 RESID 107 (G): H 8.040 8.040 8.007 0.033 RESID 108 (T): N 120.400 120.400 115.536 4.864 RESID 108 (T): HA 4.970 4.970 4.847 0.123 RESID 108 (T): C 173.000 173.000 172.520 0.480 RESID 108 (T): CA 63.500 63.500 61.895 1.605 RESID 108 (T): CB 73.000 73.000 72.484 0.517 RESID 108 (T): H 9.010 9.010 8.416 0.594 RESID 109 (L): N 129.000 129.000 128.365 0.635 RESID 109 (L): HA 4.790 4.790 5.216 -0.426 RESID 109 (L): C 173.500 173.500 174.560 -1.060 RESID 109 (L): CA 54.300 54.300 53.425 0.875 RESID 109 (L): CB 42.900 42.900 43.912 -1.012 RESID 109 (L): H 9.410 9.410 8.920 0.490 RESID 110 (L): N 132.200 132.200 129.747 2.453 RESID 110 (L): HA 4.820 4.820 5.216 -0.397 RESID 110 (L): C 174.100 174.100 175.243 -1.143 RESID 110 (L): CA 54.900 54.900 53.826 1.074 RESID 110 (L): CB 45.300 45.300 44.550 0.750 RESID 110 (L): H 9.430 9.430 8.890 0.540 RESID 111 (E): N 125.800 125.800 125.484 0.316 RESID 111 (E): HA 5.530 5.530 4.969 0.561 RESID 111 (E): C 173.500 173.500 174.904 -1.404 RESID 111 (E): CA 54.500 54.500 54.730 -0.230 RESID 111 (E): CB 33.100 33.100 32.003 1.097 RESID 111 (E): H 8.970 8.970 8.886 0.084 RESID 112 (L): N 127.300 127.300 127.885 -0.585 RESID 112 (L): HA 5.030 5.030 4.783 0.247 RESID 112 (L): C 173.700 173.700 174.586 -0.886 RESID 112 (L): CA 53.200 53.200 53.674 -0.474 RESID 112 (L): CB 45.400 45.400 44.248 1.152 RESID 112 (L): H 8.950 8.950 8.454 0.496 RESID 113 (E): N 127.900 127.900 128.896 -0.996 RESID 113 (E): HA 5.750 5.750 5.125 0.625 RESID 113 (E): C 174.200 174.200 174.626 -0.426 RESID 113 (E): CA 52.900 52.900 54.338 -1.438 RESID 113 (E): CB 33.300 33.300 31.780 1.520 RESID 113 (E): H 9.350 9.350 8.528 0.822 RESID 114 (H): N 128.200 128.200 128.538 -0.338 RESID 114 (H): HA 5.240 5.240 5.210 0.030 RESID 114 (H): C 173.900 173.900 173.405 0.495 RESID 114 (H): CA 54.300 54.300 54.582 -0.282 RESID 114 (H): CB 34.600 34.600 31.845 2.755 RESID 114 (H): H 8.770 8.770 8.418 0.352 RESID 115 (A): N 128.600 128.600 131.729 -3.129 RESID 115 (A): HA 5.150 5.150 5.627 -0.477 RESID 115 (A): C 175.400 175.400 175.943 -0.543 RESID 115 (A): CA 50.100 50.100 50.227 -0.128 RESID 115 (A): CB 22.500 22.500 20.446 2.054 RESID 115 (A): H 9.360 9.360 8.838 0.522 RESID 116 (T): N 115.800 115.800 118.453 -2.653 RESID 116 (T): HA 4.960 4.960 4.821 0.139 RESID 116 (T): C 172.200 172.200 174.899 -2.699 RESID 116 (T): CA 58.800 58.800 60.075 -1.275 RESID 116 (T): CB 69.200 69.200 72.050 -2.850 RESID 116 (T): H 8.760 8.760 8.071 0.689 RESID 117 (T): N 116.000 116.000 115.825 0.175 RESID 117 (T): HA 4.390 4.390 4.367 0.023 RESID 117 (T): C 174.400 174.400 175.224 -0.824 RESID 117 (T): CA 62.900 62.900 62.741 0.159 RESID 117 (T): CB 68.800 68.800 69.070 -0.270 RESID 117 (T): H 8.460 8.460 8.709 -0.249 RESID 118 (S): N 116.400 116.400 118.047 -1.647 RESID 118 (S): HA 4.890 4.890 4.483 0.407 RESID 118 (S): C 174.700 174.700 174.916 -0.216 RESID 118 (S): CA 55.400 55.400 57.093 -1.693 RESID 118 (S): CB 63.000 63.000 63.683 -0.683 RESID 118 (S): H 7.730 7.730 7.537 0.193 RESID 119 (E): N 130.300 130.300 129.144 1.156 RESID 119 (E): HA 3.940 3.940 3.919 0.021 RESID 119 (E): C 178.400 178.400 178.127 0.273 RESID 119 (E): CA 59.900 59.900 59.489 0.411 RESID 119 (E): CB 29.700 29.700 29.614 0.086 RESID 119 (E): H 9.000 9.000 9.067 -0.067 RESID 120 (Q): N 117.300 117.300 118.434 -1.134 RESID 120 (Q): HA 4.120 4.120 4.017 0.103 RESID 120 (Q): C 177.900 177.900 178.504 -0.604 RESID 120 (Q): CA 58.400 58.400 58.402 -0.002 RESID 120 (Q): CB 28.000 28.000 28.506 -0.506 RESID 120 (Q): H 8.410 8.410 8.087 0.323 RESID 121 (M): N 118.300 118.300 119.799 -1.499 RESID 121 (M): HA 4.240 4.240 4.235 0.005 RESID 121 (M): C 176.400 176.400 178.148 -1.748 RESID 121 (M): CA 57.300 57.300 58.255 -0.955 RESID 121 (M): CB 32.400 32.400 32.599 -0.199 RESID 121 (M): H 7.640 7.640 7.661 -0.021 RESID 122 (L): N 118.700 118.700 120.282 -1.582 RESID 122 (L): HA 3.630 3.630 3.840 -0.210 RESID 122 (L): C 177.100 177.100 179.155 -2.055 RESID 122 (L): CA 58.300 58.300 57.910 0.390 RESID 122 (L): CB 41.900 41.900 41.757 0.144 RESID 122 (L): H 7.470 7.470 7.956 -0.486 RESID 123 (V): N 114.600 114.600 118.487 -3.887 RESID 123 (V): HA 3.360 3.360 3.507 -0.147 RESID 123 (V): C 176.700 176.700 177.653 -0.953 RESID 123 (V): CA 66.600 66.600 66.741 -0.141 RESID 123 (V): CB 31.800 31.800 31.520 0.279 RESID 123 (V): H 7.040 7.040 7.498 -0.458 RESID 124 (E): N 116.700 116.700 120.054 -3.354 RESID 124 (E): HA 3.900 3.900 3.936 -0.036 RESID 124 (E): C 180.700 180.700 178.780 1.920 RESID 124 (E): CA 59.300 59.300 59.859 -0.559 RESID 124 (E): CB 29.900 29.900 29.699 0.201 RESID 124 (E): H 7.200 7.200 7.597 -0.397 RESID 125 (V): N 114.700 114.700 115.234 -0.534 RESID 125 (V): HA 3.930 3.930 3.658 0.272 RESID 125 (V): C 177.900 177.900 177.939 -0.039 RESID 125 (V): CA 63.800 63.800 65.225 -1.425 RESID 125 (V): CB 30.400 30.400 30.119 0.281 RESID 125 (V): H 8.620 8.620 8.102 0.518 RESID 126 (G): N 112.200 112.200 108.719 3.481 RESID 126 (G): C 174.800 174.800 175.834 -1.034 RESID 126 (G): CA 47.200 47.200 46.482 0.718 RESID 126 (G): H 7.750 7.750 7.577 0.173 RESID 127 (V): N 119.100 119.100 122.480 -3.380 RESID 127 (V): HA 3.510 3.510 3.931 -0.421 RESID 127 (V): C 179.100 179.100 178.144 0.956 RESID 127 (V): CA 67.400 67.400 65.260 2.140 RESID 127 (V): CB 32.500 32.500 31.179 1.321 RESID 127 (V): H 7.680 7.680 7.174 0.506 RESID 128 (G): N 106.300 106.300 107.088 -0.788 RESID 128 (G): C 177.900 177.900 176.049 1.851 RESID 128 (G): CA 47.300 47.300 47.083 0.217 RESID 128 (G): H 8.210 8.210 8.089 0.121 RESID 129 (W): N 122.500 122.500 121.685 0.815 RESID 129 (W): HA 4.890 4.890 4.217 0.673 RESID 129 (W): C 179.100 179.100 178.046 1.054 RESID 129 (W): CA 59.800 59.800 59.700 0.100 RESID 129 (W): CB 30.100 30.100 29.556 0.544 RESID 129 (W): H 8.880 8.880 7.903 0.977 RESID 130 (E): N 119.000 119.000 119.639 -0.639 RESID 130 (E): HA 4.020 4.020 4.007 0.013 RESID 130 (E): C 179.300 179.300 179.282 0.018 RESID 130 (E): CA 62.900 62.900 59.433 3.467 RESID 130 (E): CB 30.600 30.600 29.603 0.997 RESID 130 (E): H 8.210 8.210 7.726 0.484 RESID 131 (M): N 117.100 117.100 117.820 -0.720 RESID 131 (M): HA 4.330 4.330 4.598 -0.268 RESID 131 (M): C 178.500 178.500 179.095 -0.595 RESID 131 (M): CA 57.700 57.700 58.069 -0.369 RESID 131 (M): CB 30.600 30.600 31.578 -0.978 RESID 131 (M): H 8.210 8.210 8.359 -0.149 RESID 132 (A): N 121.400 121.400 123.181 -1.781 RESID 132 (A): HA 4.720 4.720 4.460 0.260 RESID 132 (A): C 180.900 180.900 180.123 0.777 RESID 132 (A): CA 55.700 55.700 55.200 0.500 RESID 132 (A): CB 18.200 18.200 18.186 0.014 RESID 132 (A): H 7.910 7.910 7.667 0.243 RESID 133 (L): N 117.200 117.200 116.698 0.502 RESID 133 (L): HA 4.150 4.150 4.222 -0.072 RESID 133 (L): C 180.300 180.300 179.200 1.100 RESID 133 (L): CA 57.300 57.300 56.401 0.899 RESID 133 (L): CB 40.600 40.600 40.136 0.464 RESID 133 (L): H 9.190 9.190 8.224 0.966 RESID 134 (D): N 122.600 122.600 122.509 0.091 RESID 134 (D): HA 4.580 4.580 4.389 0.191 RESID 134 (D): C 179.900 179.900 178.808 1.092 RESID 134 (D): CA 57.800 57.800 57.678 0.122 RESID 134 (D): CB 39.800 39.800 40.522 -0.722 RESID 134 (D): H 7.930 7.930 8.164 -0.234 RESID 135 (F): N 119.300 119.300 118.500 0.800 RESID 135 (F): HA 4.580 4.580 4.455 0.125 RESID 135 (F): C 178.000 178.000 178.107 -0.107 RESID 135 (F): CA 61.700 61.700 61.088 0.612 RESID 135 (F): CB 39.400 39.400 39.155 0.245 RESID 135 (F): H 7.690 7.690 8.069 -0.379 RESID 136 (L): N 124.400 124.400 121.918 2.482 RESID 136 (L): HA 3.200 3.200 3.360 -0.160 RESID 136 (L): C 178.800 178.800 178.125 0.675 RESID 136 (L): CA 58.400 58.400 56.773 1.627 RESID 136 (L): CB 38.800 38.800 40.745 -1.945 RESID 136 (L): H 7.930 7.930 8.433 -0.503 RESID 137 (G): N 104.200 104.200 106.929 -2.729 RESID 137 (G): C 176.100 176.100 176.320 -0.220 RESID 137 (G): CA 47.900 47.900 47.533 0.367 RESID 137 (G): H 8.340 8.340 7.909 0.431 RESID 138 (M): N 119.300 119.300 120.515 -1.215 RESID 138 (M): HA 4.090 4.090 4.267 -0.177 RESID 138 (M): C 177.700 177.700 178.657 -0.957 RESID 138 (M): CA 59.400 59.400 56.982 2.418 RESID 138 (M): CB 34.500 34.500 31.746 2.754 RESID 138 (M): H 7.550 7.550 7.959 -0.409 RESID 139 (F): N 120.400 120.400 120.883 -0.483 RESID 139 (F): HA 4.380 4.380 4.315 0.065 RESID 139 (F): C 179.100 179.100 177.074 2.026 RESID 139 (F): CA 60.800 60.800 60.781 0.019 RESID 139 (F): CB 39.200 39.200 39.026 0.174 RESID 139 (F): H 8.600 8.600 7.892 0.708 RESID 140 (I): N 121.300 121.300 118.009 3.291 RESID 140 (I): HA 3.420 3.420 3.543 -0.123 RESID 140 (I): C 177.500 177.500 176.582 0.918 RESID 140 (I): CA 63.100 63.100 63.739 -0.639 RESID 140 (I): CB 37.100 37.100 38.858 -1.758 RESID 140 (I): H 8.780 8.780 7.928 0.852 RESID 141 (R): N 116.500 116.500 119.164 -2.664 RESID 141 (R): HA 4.220 4.220 4.466 -0.246 RESID 141 (R): C 176.700 176.700 174.453 2.247 RESID 141 (R): CA 57.500 57.500 55.994 1.506 RESID 141 (R): CB 31.500 31.500 31.104 0.396 RESID 141 (R): H 7.730 7.730 7.975 -0.245 RESID 142 (G): N 106.800 106.800 109.084 -2.284 RESID 142 (G): C 174.900 174.900 173.435 1.465 RESID 142 (G): CA 45.700 45.700 45.714 -0.014 RESID 142 (G): H 7.570 7.570 7.965 -0.395 RESID 143 (D): N 119.400 119.400 118.926 0.474 RESID 143 (D): HA 4.780 4.780 4.302 0.478 RESID 143 (D): C 175.400 175.400 175.329 0.071 RESID 143 (D): CA 54.200 54.200 54.998 -0.798 RESID 143 (D): CB 42.100 42.100 39.833 2.268 RESID 143 (D): H 8.290 8.290 7.818 0.472 RESID 144 (L): N 121.300 121.300 124.213 -2.913 RESID 144 (L): HA 4.810 4.810 4.763 0.047 RESID 144 (L): CA 52.800 52.800 53.201 -0.401 RESID 144 (L): CB 42.500 42.500 42.778 -0.278 RESID 144 (L): H 8.010 8.010 8.386 -0.376 RESID 145 (P): HA 4.480 4.480 4.546 -0.066 RESID 145 (P): C 177.600 177.600 176.433 1.167 RESID 145 (P): CA 63.500 63.500 62.966 0.534 RESID 145 (P): CB 32.200 32.200 31.138 1.062 RESID 146 (G): N 108.900 108.900 112.729 -3.829 RESID 146 (G): C 174.300 174.300 173.785 0.515 RESID 146 (G): CA 45.100 45.100 45.088 0.012 RESID 146 (G): H 8.530 8.530 8.343 0.187 RESID 147 (G): N 108.800 108.800 113.403 -4.603 RESID 147 (G): CA 44.500 44.500 46.034 -1.534 RESID 147 (G): H 8.080 8.080 7.563 0.517 RESID 148 (P): HA 4.440 4.440 4.453 -0.013 RESID 148 (P): C 176.800 176.800 176.567 0.233 RESID 148 (P): CA 63.000 63.000 63.364 -0.364 RESID 148 (P): CB 32.100 32.100 32.051 0.049 RESID 149 (V): N 121.400 121.400 116.870 4.530 RESID 149 (V): HA 4.390 4.390 3.833 0.557 RESID 149 (V): CA 59.800 59.800 61.814 -2.014 RESID 149 (V): CB 32.600 32.600 31.390 1.210 RESID 149 (V): H 8.220 8.220 7.635 0.585 RESID 150 (P): HA 4.380 4.380 4.317 0.063 RESID 150 (P): C 177.200 177.200 177.144 0.056 RESID 150 (P): CA 63.300 63.300 65.321 -2.021 RESID 150 (P): CB 32.100 32.100 32.053 0.047 RESID 151 (E): N 120.700 120.700 116.960 3.740 RESID 151 (E): HA 4.170 4.170 4.276 -0.106 RESID 151 (E): CA 57.400 57.400 56.956 0.445 RESID 151 (E): CB 29.900 29.900 29.590 0.310 RESID 151 (E): H 8.620 8.620 8.542 0.078 RESID 152 (D): N 119.900 119.900 119.548 0.352 RESID 152 (D): HA 4.570 4.570 4.231 0.339 RESID 152 (D): C 176.000 176.000 175.478 0.522 RESID 152 (D): CA 54.200 54.200 55.044 -0.844 RESID 152 (D): CB 41.000 41.000 40.011 0.989 RESID 152 (D): H 8.250 8.250 8.274 -0.024 RESID 153 (A): N 124.000 124.000 117.594 6.406 RESID 153 (A): HA 4.270 4.270 3.975 0.295 RESID 153 (A): C 177.400 177.400 176.906 0.494 RESID 153 (A): CA 52.700 52.700 52.616 0.084 RESID 153 (A): CB 19.200 19.200 17.993 1.207 RESID 153 (A): H 8.040 8.040 7.880 0.160 RESID 154 (A): N 122.600 122.600 121.735 0.865 RESID 154 (A): HA 4.260 4.260 4.458 -0.198 RESID 154 (A): C 177.900 177.900 176.926 0.974 RESID 154 (A): CA 52.600 52.600 50.872 1.728 RESID 154 (A): CB 19.300 19.300 20.161 -0.861 RESID 154 (A): H 8.190 8.190 7.749 0.441 RESID 155 (E): N 119.400 119.400 118.822 0.578 RESID 155 (E): HA 4.220 4.220 4.435 -0.215 RESID 155 (E): C 176.200 176.200 175.759 0.441 RESID 155 (E): CA 56.500 56.500 56.097 0.403 RESID 155 (E): CB 30.300 30.300 28.573 1.727 RESID 155 (E): H 8.190 8.190 8.633 -0.443 RESID 156 (E): N 121.000 121.000 123.275 -2.275 RESID 156 (E): HA 4.240 4.240 4.380 -0.140 RESID 156 (E): C 175.800 175.800 175.383 0.417 RESID 156 (E): CA 56.300 56.300 54.450 1.850 RESID 156 (E): CB 30.300 30.300 28.494 1.806 RESID 156 (E): H 8.230 8.230 8.177 0.053 RESID 157 (F): N 121.400 121.400 121.436 -0.036 RESID 157 (F): HA 4.590 4.590 4.582 0.008 RESID 157 (F): C 175.100 175.100 175.452 -0.352 RESID 157 (F): CA 57.700 57.700 57.053 0.647 RESID 157 (F): CB 39.900 39.900 37.882 2.018 RESID 157 (F): H 8.240 8.240 7.918 0.322 RESID 158 (E): N 124.400 124.400 124.608 -0.208 RESID 158 (E): HA 4.600 4.600 4.692 -0.092 RESID 158 (E): CA 53.700 53.700 53.035 0.665 RESID 158 (E): CB 30.400 30.400 30.698 -0.298 RESID 158 (E): H 8.130 8.130 8.001 0.129 RESID 159 (P): HA 4.460 4.460 4.635 -0.175 RESID 159 (P): C 176.200 176.200 175.938 0.262 RESID 159 (P): CA 62.800 62.800 62.506 0.294 RESID 159 (P): CB 32.300 32.300 31.261 1.039 RESID 160 (S): N 118.600 118.600 118.913 -0.313 RESID 160 (S): HA 4.780 4.780 4.605 0.175 RESID 160 (S): CA 56.200 56.200 56.999 -0.799 RESID 160 (S): CB 63.200 63.200 63.341 -0.141 RESID 160 (S): H 8.290 8.290 7.729 0.561 RESID 161 (P): HA 4.350 4.350 4.279 0.071 RESID 161 (P): C 179.400 179.400 179.171 0.229 RESID 161 (P): CA 65.500 65.500 65.374 0.126 RESID 161 (P): CB 31.700 31.700 31.995 -0.295 RESID 162 (E): N 118.300 118.300 119.446 -1.146 RESID 162 (E): HA 4.160 4.160 4.095 0.065 RESID 162 (E): C 178.300 178.300 178.644 -0.344 RESID 162 (E): CA 59.300 59.300 59.674 -0.374 RESID 162 (E): CB 29.400 29.400 29.336 0.064 RESID 162 (E): H 8.540 8.540 8.540 0.000 RESID 163 (M): N 119.400 119.400 119.319 0.081 RESID 163 (M): HA 4.260 4.260 4.230 0.030 RESID 163 (M): C 179.200 179.200 178.532 0.668 RESID 163 (M): CA 58.200 58.200 57.809 0.391 RESID 163 (M): CB 32.500 32.500 32.246 0.254 RESID 163 (M): H 7.830 7.830 7.729 0.101 RESID 164 (M): N 119.300 119.300 119.073 0.227 RESID 164 (M): HA 4.260 4.260 4.078 0.182 RESID 164 (M): C 178.600 178.600 178.435 0.165 RESID 164 (M): CA 58.200 58.200 59.765 -1.565 RESID 164 (M): CB 31.900 31.900 32.383 -0.482 RESID 164 (M): H 8.320 8.320 8.530 -0.210 RESID 165 (R): N 121.200 121.200 119.908 1.292 RESID 165 (R): HA 4.160 4.160 3.989 0.171 RESID 165 (R): C 178.800 178.800 178.668 0.132 RESID 165 (R): CA 59.400 59.400 59.558 -0.158 RESID 165 (R): CB 29.900 29.900 30.246 -0.346 RESID 165 (R): H 8.020 8.020 7.641 0.379 RESID 166 (I): N 120.500 120.500 118.991 1.509 RESID 166 (I): HA 3.920 3.920 3.633 0.287 RESID 166 (I): C 178.500 178.500 178.095 0.405 RESID 166 (I): CA 64.500 64.500 65.501 -1.001 RESID 166 (I): CB 37.900 37.900 37.715 0.186 RESID 166 (I): H 8.110 8.110 8.614 -0.504 RESID 167 (S): N 116.300 116.300 115.557 0.743 RESID 167 (S): HA 4.240 4.240 4.189 0.051 RESID 167 (S): C 177.300 177.300 177.055 0.245 RESID 167 (S): CA 62.500 62.500 61.810 0.690 RESID 167 (S): CB 62.800 62.800 62.656 0.144 RESID 167 (S): H 8.290 8.290 7.850 0.440 RESID 168 (Q): N 123.300 123.300 122.454 0.846 RESID 168 (Q): HA 4.110 4.110 4.017 0.093 RESID 168 (Q): C 178.600 178.600 178.552 0.048 RESID 168 (Q): CA 59.200 59.200 58.964 0.236 RESID 168 (Q): CB 28.000 28.000 28.554 -0.554 RESID 168 (Q): H 8.080 8.080 7.976 0.104 RESID 169 (E): N 121.200 121.200 118.188 3.012 RESID 169 (E): HA 4.090 4.090 3.981 0.109 RESID 169 (E): C 180.500 180.500 179.467 1.033 RESID 169 (E): CA 59.500 59.500 59.291 0.209 RESID 169 (E): CB 29.700 29.700 28.933 0.767 RESID 169 (E): H 8.380 8.380 8.152 0.228 RESID 170 (R): N 120.800 120.800 117.674 3.126 RESID 170 (R): HA 4.010 4.010 4.165 -0.155 RESID 170 (R): C 178.100 178.100 178.864 -0.764 RESID 170 (R): CA 59.900 59.900 58.901 0.999 RESID 170 (R): CB 30.600 30.600 30.019 0.581 RESID 170 (R): H 8.670 8.670 8.247 0.423 RESID 171 (G): N 108.200 108.200 106.304 1.896 RESID 171 (G): C 176.600 176.600 176.016 0.584 RESID 171 (G): CA 47.800 47.800 46.241 1.559 RESID 171 (G): H 8.550 8.550 8.018 0.532 RESID 172 (E): N 121.900 121.900 122.052 -0.152 RESID 172 (E): HA 4.110 4.110 4.231 -0.121 RESID 172 (E): C 179.300 179.300 178.165 1.135 RESID 172 (E): CA 59.300 59.300 58.431 0.869 RESID 172 (E): CB 29.300 29.300 29.584 -0.284 RESID 172 (E): H 8.190 8.190 8.517 -0.327 RESID 173 (A): N 123.500 123.500 123.070 0.430 RESID 173 (A): HA 4.150 4.150 4.060 0.090 RESID 173 (A): C 181.500 181.500 179.430 2.070 RESID 173 (A): CA 55.000 55.000 54.849 0.151 RESID 173 (A): CB 17.100 17.100 17.942 -0.841 RESID 173 (A): H 7.800 7.800 7.551 0.249 RESID 174 (W): N 118.100 118.100 117.726 0.374 RESID 174 (W): HA 4.540 4.540 4.295 0.245 RESID 174 (W): C 178.500 178.500 178.348 0.152 RESID 174 (W): CA 60.600 60.600 59.733 0.866 RESID 174 (W): CB 30.800 30.800 29.222 1.578 RESID 174 (W): H 8.400 8.400 7.858 0.542 RESID 175 (A): N 121.700 121.700 122.711 -1.011 RESID 175 (A): HA 3.920 3.920 3.983 -0.063 RESID 175 (A): C 179.600 179.600 179.108 0.492 RESID 175 (A): CA 55.600 55.600 54.954 0.646 RESID 175 (A): CB 17.900 17.900 17.740 0.160 RESID 175 (A): H 8.800 8.800 7.790 1.010 RESID 176 (A): N 119.000 119.000 121.514 -2.514 RESID 176 (A): HA 4.190 4.190 4.051 0.139 RESID 176 (A): C 180.300 180.300 180.054 0.246 RESID 176 (A): CA 54.800 54.800 54.992 -0.192 RESID 176 (A): CB 17.900 17.900 18.226 -0.326 RESID 176 (A): H 7.860 7.860 7.646 0.214 RESID 177 (L): N 118.500 118.500 118.098 0.402 RESID 177 (L): HA 4.210 4.210 4.035 0.175 RESID 177 (L): C 179.400 179.400 179.482 -0.082 RESID 177 (L): CA 57.600 57.600 57.456 0.144 RESID 177 (L): CB 42.700 42.700 41.924 0.776 RESID 177 (L): H 7.460 7.460 8.031 -0.571 RESID 178 (V): N 118.500 118.500 119.447 -0.947 RESID 178 (V): HA 3.660 3.660 3.655 0.005 RESID 178 (V): C 177.600 177.600 176.924 0.676 RESID 178 (V): CA 66.000 66.000 65.107 0.893 RESID 178 (V): CB 32.400 32.400 31.837 0.563 RESID 178 (V): H 8.640 8.640 7.844 0.796 RESID 179 (H): N 116.000 116.000 117.713 -1.713 RESID 179 (H): HA 4.780 4.780 4.893 -0.113 RESID 179 (H): C 175.300 175.300 176.578 -1.278 RESID 179 (H): CA 56.200 56.200 57.498 -1.298 RESID 179 (H): CB 28.500 28.500 29.433 -0.933 RESID 179 (H): H 8.150 8.150 7.922 0.228 RESID 180 (S): N 115.000 115.000 114.497 0.503 RESID 180 (S): HA 4.480 4.480 4.488 -0.008 RESID 180 (S): C 175.100 175.100 176.059 -0.959 RESID 180 (S): CA 59.500 59.500 59.392 0.108 RESID 180 (S): CB 64.000 64.000 63.864 0.136 RESID 180 (S): H 7.820 7.820 7.914 -0.094 RESID 181 (G): N 111.100 111.100 109.218 1.882 RESID 181 (G): C 173.400 173.400 174.253 -0.853 RESID 181 (G): CA 45.500 45.500 45.563 -0.063 RESID 181 (G): H 8.330 8.330 7.739 0.591 N HA C CA CB H RESID 3 (S): -2.179 -0.178 1.512 -0.337 -2.295 -0.631 RESID 4 (G): 1.514 ----- 1.894 -0.205 ----- 0.456 RESID 5 (Q): 3.517 -0.062 0.617 2.020 2.381 0.277 RESID 6 (A): 0.657 -0.069 0.993 0.953 1.520 0.579 RESID 7 (T): -1.362 -0.554 -0.360 0.530 1.182 0.384 RESID 8 (E): -0.868 -0.099 -1.376 0.914 0.195 0.107 RESID 9 (R): -1.244 0.241 -0.600 0.324 1.347 -0.572 RESID 10 (A): 4.114 0.049 -1.167 -0.672 1.255 1.016 RESID 11 (L): -2.362 0.406 2.511 -0.647 -0.894 -0.023 RESID 12 (G): 3.723 ----- 2.753 -1.276 ----- -0.131 RESID 13 (R): 1.447 0.449 0.640 0.581 0.201 -0.107 RESID 14 (R): 3.868 -0.073 -0.241 -0.081 1.972 0.092 RESID 15 (T): 3.549 -0.348 -0.656 1.406 -1.065 0.396 RESID 16 (I): 3.805 0.080 ----- 1.931 -0.525 -0.208 RESID 17 (P): ----- -0.008 0.752 1.658 -0.646 ----- RESID 18 (A): -4.603 0.038 -0.705 -0.117 0.156 -0.329 RESID 19 (G): 1.798 ----- -0.044 -0.674 ----- 0.597 RESID 20 (E): 0.195 0.014 0.874 1.003 -1.183 -0.124 RESID 21 (A): 4.122 -0.083 1.284 0.196 -0.220 0.356 RESID 22 (R): 1.681 0.247 -2.342 1.385 0.318 -0.062 RESID 23 (S): -0.938 0.130 0.655 -1.134 1.721 -0.367 RESID 24 (I): -7.613 0.374 0.718 -2.374 1.425 -0.411 RESID 25 (I): -5.965 -0.038 -0.342 1.206 1.224 0.766 RESID 26 (I): 0.186 0.252 0.027 -0.519 3.700 0.618 RESID 27 (R): -3.262 0.454 0.489 -0.740 0.518 0.023 RESID 28 (Q): 1.602 -0.338 -1.146 -0.279 2.649 0.715 RESID 29 (R): -2.931 0.222 -0.056 0.729 1.576 0.513 RESID 30 (Y): -6.460 0.141 -0.232 -0.682 2.884 0.188 RESID 31 (D): 4.441 0.087 -0.069 -0.417 -1.983 0.838 RESID 32 (A): 1.949 -0.024 ----- 0.968 -0.308 0.293 RESID 33 (P): ----- 0.209 0.608 -0.793 0.595 ----- RESID 34 (V): 2.393 0.297 -0.069 -0.901 0.231 -0.153 RESID 35 (D): -3.188 0.066 0.234 -0.674 0.519 -0.336 RESID 36 (E): -0.077 0.122 -0.267 -0.768 0.226 -0.786 RESID 37 (V): 1.931 -0.124 -0.737 0.517 -0.359 -0.139 RESID 38 (W): -1.254 -0.315 2.760 0.256 -0.320 0.377 RESID 39 (S): 1.116 -0.269 -0.664 1.203 -0.156 0.289 RESID 40 (A): -2.536 -0.383 -2.292 0.263 0.186 0.222 RESID 41 (C): -5.049 -0.055 -4.295 0.393 2.767 -1.063 RESID 42 (T): -11.695 0.048 -1.309 -0.543 1.999 -0.749 RESID 43 (D): -0.431 0.143 ----- -0.742 -1.046 0.557 RESID 44 (P): ----- -0.260 -1.438 1.179 0.374 ----- RESID 45 (N): -3.668 -0.076 -1.187 -0.565 0.920 0.127 RESID 46 (R): -0.805 -0.065 -1.217 0.076 1.057 0.100 RESID 47 (I): 0.065 -0.004 1.161 -0.226 1.738 1.082 RESID 48 (N): -2.722 -0.619 -0.687 0.505 0.004 -0.345 RESID 49 (R): -4.284 -0.043 -1.856 -2.180 -0.480 0.084 RESID 50 (W): -0.447 -0.016 -1.226 -0.203 0.099 -0.196 RESID 51 (F): 7.547 -0.076 -1.224 -1.120 -3.797 0.488 RESID 52 (I): 6.752 -0.181 -1.833 -0.656 3.136 -0.762 RESID 53 (E): 3.053 -0.695 ----- 2.173 0.485 0.017 RESID 54 (P): ----- 0.384 -0.359 -0.964 0.711 ----- RESID 55 (K): -5.370 0.470 0.066 -1.667 2.097 0.323 RESID 56 (G): -1.971 ----- -1.921 -0.061 ----- 0.886 RESID 57 (D): 2.401 0.270 -1.304 -2.584 -0.884 -0.602 RESID 58 (L): 4.693 0.179 -2.600 -1.197 -3.187 0.212 RESID 59 (R): 8.330 0.761 ----- -2.290 1.893 -0.506 RESID 60 (E): -0.006 -0.123 -0.420 1.952 0.363 0.539 RESID 61 (G): 2.476 ----- 0.734 0.841 ----- 0.303 RESID 62 (G): 0.678 ----- 1.644 -0.085 ----- 0.165 RESID 63 (N): 0.788 0.571 -1.702 0.422 0.255 0.759 RESID 64 (F): -1.111 0.496 0.510 -0.097 2.157 0.148 RESID 65 (A): -2.244 -0.467 0.370 1.378 0.523 0.291 RESID 66 (L): -0.760 -0.087 -1.383 -1.470 -0.596 0.087 RESID 67 (Q): 5.176 -0.192 -0.410 1.379 -0.446 -0.102 RESID 68 (G): 0.392 ----- 0.192 0.241 ----- 0.163 RESID 69 (N): 7.420 0.271 1.057 -0.527 2.056 0.490 RESID 70 (A): 7.044 -0.156 -0.131 1.686 -2.646 1.460 RESID 71 (S): -3.717 -0.888 -2.619 -0.087 0.169 -0.266 RESID 72 (G): -6.490 ----- 0.131 0.735 ----- -0.965 RESID 73 (D): 0.671 -0.046 0.560 0.825 -0.949 0.027 RESID 74 (I): 0.714 0.145 -1.494 2.547 0.937 -0.183 RESID 75 (L): 2.108 0.088 0.710 -0.244 -0.595 0.481 RESID 76 (R): -0.832 0.340 1.269 -1.082 0.425 0.203 RESID 77 (C): 4.564 -0.253 -2.772 -0.919 3.719 1.905 RESID 78 (E): 2.848 0.156 ----- -1.130 1.186 0.896 RESID 79 (P): ----- -0.967 ----- -0.642 0.243 ----- RESID 80 (P): ----- -0.709 -4.570 2.188 -1.502 ----- RESID 81 (R): -4.081 0.588 0.411 -0.036 3.179 -0.044 RESID 82 (R): 6.824 0.259 -1.152 0.918 0.148 0.048 RESID 83 (L): 7.471 0.221 -1.310 -0.342 1.957 -0.001 RESID 84 (T): 1.416 0.209 0.575 0.568 -0.676 0.604 RESID 85 (I): -0.272 0.521 1.193 0.127 -1.744 1.141 RESID 86 (S): 0.732 0.298 -2.047 -0.140 0.841 0.674 RESID 87 (W): -5.692 -0.049 1.986 1.096 -0.559 -1.141 RESID 88 (V): 2.249 0.032 0.480 1.811 1.083 1.356 RESID 89 (Y): 1.023 0.157 -1.461 -1.052 2.043 0.856 RESID 90 (E): 1.379 -0.078 -0.288 0.266 -0.022 0.293 RESID 91 (G): -0.874 ----- -0.010 -0.069 ----- 0.080 RESID 92 (K): -1.080 0.089 ----- -0.501 -0.719 0.426 RESID 93 (P): ----- 0.167 0.444 -0.075 -0.970 ----- RESID 94 (D): 4.386 0.293 0.742 0.872 -0.365 0.253 RESID 95 (S): -3.695 0.308 0.179 0.473 -0.697 0.694 RESID 96 (E): 2.824 0.075 -1.840 1.782 2.665 0.324 RESID 97 (V): 1.312 0.274 -1.772 -0.339 1.487 0.369 RESID 98 (E): -0.808 0.566 -3.128 -0.372 3.605 0.539 RESID 99 (L): 2.322 0.489 0.843 -1.502 1.170 0.681 RESID 100 (R): -3.091 0.546 1.388 -0.344 0.628 1.096 RESID 101 (L): -4.428 0.194 1.879 -0.590 -0.335 0.690 RESID 102 (S): -1.874 -0.015 -0.039 -0.546 0.411 -0.008 RESID 103 (E): -4.711 -0.175 0.510 1.241 -0.214 0.595 RESID 104 (E): -0.907 -0.138 -0.107 0.590 -0.589 -0.309 RESID 105 (G): 4.504 ----- 0.624 1.881 ----- 0.337 RESID 106 (D): -0.943 -0.048 0.604 0.598 0.900 0.376 RESID 107 (G): 1.335 ----- 2.400 -0.774 ----- 0.033 RESID 108 (T): 4.864 0.123 0.480 1.605 0.517 0.594 RESID 109 (L): 0.635 -0.426 -1.060 0.875 -1.012 0.490 RESID 110 (L): 2.453 -0.397 -1.143 1.074 0.750 0.540 RESID 111 (E): 0.316 0.561 -1.404 -0.230 1.097 0.084 RESID 112 (L): -0.585 0.247 -0.886 -0.474 1.152 0.496 RESID 113 (E): -0.996 0.625 -0.426 -1.438 1.520 0.822 RESID 114 (H): -0.338 0.030 0.495 -0.282 2.755 0.352 RESID 115 (A): -3.129 -0.477 -0.543 -0.128 2.054 0.522 RESID 116 (T): -2.653 0.139 -2.699 -1.275 -2.850 0.689 RESID 117 (T): 0.175 0.023 -0.824 0.159 -0.270 -0.249 RESID 118 (S): -1.647 0.407 -0.216 -1.693 -0.683 0.193 RESID 119 (E): 1.156 0.021 0.273 0.411 0.086 -0.067 RESID 120 (Q): -1.134 0.103 -0.604 -0.002 -0.506 0.323 RESID 121 (M): -1.499 0.005 -1.748 -0.955 -0.199 -0.021 RESID 122 (L): -1.582 -0.210 -2.055 0.390 0.144 -0.486 RESID 123 (V): -3.887 -0.147 -0.953 -0.141 0.279 -0.458 RESID 124 (E): -3.354 -0.036 1.920 -0.559 0.201 -0.397 RESID 125 (V): -0.534 0.272 -0.039 -1.425 0.281 0.518 RESID 126 (G): 3.481 ----- -1.034 0.718 ----- 0.173 RESID 127 (V): -3.380 -0.421 0.956 2.140 1.321 0.506 RESID 128 (G): -0.788 ----- 1.851 0.217 ----- 0.121 RESID 129 (W): 0.815 0.673 1.054 0.100 0.544 0.977 RESID 130 (E): -0.639 0.013 0.018 3.467 0.997 0.484 RESID 131 (M): -0.720 -0.268 -0.595 -0.369 -0.978 -0.149 RESID 132 (A): -1.781 0.260 0.777 0.500 0.014 0.243 RESID 133 (L): 0.502 -0.072 1.100 0.899 0.464 0.966 RESID 134 (D): 0.091 0.191 1.092 0.122 -0.722 -0.234 RESID 135 (F): 0.800 0.125 -0.107 0.612 0.245 -0.379 RESID 136 (L): 2.482 -0.160 0.675 1.627 -1.945 -0.503 RESID 137 (G): -2.729 ----- -0.220 0.367 ----- 0.431 RESID 138 (M): -1.215 -0.177 -0.957 2.418 2.754 -0.409 RESID 139 (F): -0.483 0.065 2.026 0.019 0.174 0.708 RESID 140 (I): 3.291 -0.123 0.918 -0.639 -1.758 0.852 RESID 141 (R): -2.664 -0.246 2.247 1.506 0.396 -0.245 RESID 142 (G): -2.284 ----- 1.465 -0.014 ----- -0.395 RESID 143 (D): 0.474 0.478 0.071 -0.798 2.268 0.472 RESID 144 (L): -2.913 0.047 ----- -0.401 -0.278 -0.376 RESID 145 (P): ----- -0.066 1.167 0.534 1.062 ----- RESID 146 (G): -3.829 ----- 0.515 0.012 ----- 0.187 RESID 147 (G): -4.603 ----- ----- -1.534 ----- 0.517 RESID 148 (P): ----- -0.013 0.233 -0.364 0.049 ----- RESID 149 (V): 4.530 0.557 ----- -2.014 1.210 0.585 RESID 150 (P): ----- 0.063 0.056 -2.021 0.047 ----- RESID 151 (E): 3.740 -0.106 ----- 0.445 0.310 0.078 RESID 152 (D): 0.352 0.339 0.522 -0.844 0.989 -0.024 RESID 153 (A): 6.406 0.295 0.494 0.084 1.207 0.160 RESID 154 (A): 0.865 -0.198 0.974 1.728 -0.861 0.441 RESID 155 (E): 0.578 -0.215 0.441 0.403 1.727 -0.443 RESID 156 (E): -2.275 -0.140 0.417 1.850 1.806 0.053 RESID 157 (F): -0.036 0.008 -0.352 0.647 2.018 0.322 RESID 158 (E): -0.208 -0.092 ----- 0.665 -0.298 0.129 RESID 159 (P): ----- -0.175 0.262 0.294 1.039 ----- RESID 160 (S): -0.313 0.175 ----- -0.799 -0.141 0.561 RESID 161 (P): ----- 0.071 0.229 0.126 -0.295 ----- RESID 162 (E): -1.146 0.065 -0.344 -0.374 0.064 0.000 RESID 163 (M): 0.081 0.030 0.668 0.391 0.254 0.101 RESID 164 (M): 0.227 0.182 0.165 -1.565 -0.482 -0.210 RESID 165 (R): 1.292 0.171 0.132 -0.158 -0.346 0.379 RESID 166 (I): 1.509 0.287 0.405 -1.001 0.186 -0.504 RESID 167 (S): 0.743 0.051 0.245 0.690 0.144 0.440 RESID 168 (Q): 0.846 0.093 0.048 0.236 -0.554 0.104 RESID 169 (E): 3.012 0.109 1.033 0.209 0.767 0.228 RESID 170 (R): 3.126 -0.155 -0.764 0.999 0.581 0.423 RESID 171 (G): 1.896 ----- 0.584 1.559 ----- 0.532 RESID 172 (E): -0.152 -0.121 1.135 0.869 -0.284 -0.327 RESID 173 (A): 0.430 0.090 2.070 0.151 -0.841 0.249 RESID 174 (W): 0.374 0.245 0.152 0.866 1.578 0.542 RESID 175 (A): -1.011 -0.063 0.492 0.646 0.160 1.010 RESID 176 (A): -2.514 0.139 0.246 -0.192 -0.326 0.214 RESID 177 (L): 0.402 0.175 -0.082 0.144 0.776 -0.571 RESID 178 (V): -0.947 0.005 0.676 0.893 0.563 0.796 RESID 179 (H): -1.713 -0.113 -1.278 -1.298 -0.933 0.228 RESID 180 (S): 0.503 -0.008 -0.959 0.108 0.136 -0.094 RESID 181 (G): 1.882 ----- -0.853 -0.063 ----- 0.591 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 168 Average Difference: -0.087 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 199 Average Difference: -0.041 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 166 Average Difference: 0.080 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 180 Average Difference: -0.105 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 161 Average Difference: -0.399 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 168 Average Difference: -0.204 +/- 0.490 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 124.280 1.320 RESID 2 (A): HA 4.300 4.300 4.081 0.219 RESID 2 (A): C 177.600 177.600 176.002 1.598 RESID 2 (A): CA 52.600 52.600 52.729 -0.129 RESID 2 (A): CB 19.200 19.200 18.753 0.447 RESID 2 (A): H 8.380 8.380 8.413 -0.033 RESID 3 (S): N 115.000 115.000 118.747 -3.747 RESID 3 (S): HA 4.390 4.390 4.538 -0.148 RESID 3 (S): C 175.100 175.100 174.773 0.327 RESID 3 (S): CA 58.500 58.500 58.377 0.123 RESID 3 (S): CB 63.800 63.800 64.556 -0.756 RESID 3 (S): H 8.250 8.250 8.172 0.078 RESID 4 (G): N 110.700 110.700 111.771 -1.071 RESID 4 (G): C 174.000 174.000 174.087 -0.087 RESID 4 (G): CA 45.400 45.400 44.941 0.459 RESID 4 (G): H 8.390 8.390 8.663 -0.273 RESID 5 (Q): N 120.100 120.100 119.043 1.057 RESID 5 (Q): HA 4.310 4.310 3.766 0.544 RESID 5 (Q): C 175.500 175.500 175.050 0.450 RESID 5 (Q): CA 55.600 55.600 55.920 -0.320 RESID 5 (Q): CB 29.700 29.700 26.074 3.626 RESID 5 (Q): H 8.190 8.190 7.854 0.336 RESID 6 (A): N 126.000 126.000 125.085 0.915 RESID 6 (A): HA 4.360 4.360 4.343 0.017 RESID 6 (A): C 177.300 177.300 176.281 1.019 RESID 6 (A): CA 52.300 52.300 51.474 0.826 RESID 6 (A): CB 19.200 19.200 18.482 0.718 RESID 6 (A): H 8.400 8.400 8.231 0.169 RESID 7 (T): N 119.200 119.200 119.691 -0.491 RESID 7 (T): HA 4.370 4.370 4.869 -0.499 RESID 7 (T): C 173.600 173.600 174.455 -0.855 RESID 7 (T): CA 63.200 63.200 62.413 0.787 RESID 7 (T): CB 70.600 70.600 69.783 0.817 RESID 7 (T): H 8.180 8.180 7.747 0.433 RESID 8 (E): N 127.500 127.500 128.054 -0.554 RESID 8 (E): HA 4.540 4.540 4.580 -0.040 RESID 8 (E): C 174.200 174.200 175.375 -1.175 RESID 8 (E): CA 55.100 55.100 55.071 0.029 RESID 8 (E): CB 31.900 31.900 31.584 0.316 RESID 8 (E): H 8.810 8.810 8.213 0.597 RESID 9 (R): N 122.100 122.100 125.401 -3.301 RESID 9 (R): HA 5.060 5.060 4.831 0.229 RESID 9 (R): C 175.000 175.000 175.606 -0.606 RESID 9 (R): CA 54.800 54.800 56.360 -1.560 RESID 9 (R): CB 31.600 31.600 30.874 0.726 RESID 9 (R): H 8.070 8.070 8.724 -0.654 RESID 10 (A): N 126.300 126.300 127.417 -1.117 RESID 10 (A): HA 4.640 4.640 4.670 -0.030 RESID 10 (A): C 173.800 173.800 174.982 -1.182 RESID 10 (A): CA 51.100 51.100 51.419 -0.319 RESID 10 (A): CB 22.800 22.800 22.064 0.735 RESID 10 (A): H 9.390 9.390 8.823 0.567 RESID 11 (L): N 117.500 117.500 119.337 -1.837 RESID 11 (L): HA 5.790 5.790 5.486 0.304 RESID 11 (L): C 178.100 178.100 175.978 2.122 RESID 11 (L): CA 53.100 53.100 53.997 -0.897 RESID 11 (L): CB 45.400 45.400 46.994 -1.594 RESID 11 (L): H 8.280 8.280 8.317 -0.037 RESID 12 (G): N 113.400 113.400 110.370 3.030 RESID 12 (G): C 174.800 174.800 172.261 2.539 RESID 12 (G): CA 44.500 44.500 44.863 -0.363 RESID 12 (G): H 8.830 8.830 9.040 -0.210 RESID 13 (R): N 119.600 119.600 118.478 1.122 RESID 13 (R): HA 5.040 5.040 4.635 0.405 RESID 13 (R): C 174.900 174.900 175.463 -0.563 RESID 13 (R): CA 55.800 55.800 54.684 1.116 RESID 13 (R): CB 33.600 33.600 32.289 1.311 RESID 13 (R): H 8.160 8.160 8.387 -0.227 RESID 14 (R): N 121.900 121.900 122.269 -0.369 RESID 14 (R): HA 4.530 4.530 4.639 -0.109 RESID 14 (R): C 174.000 174.000 174.597 -0.597 RESID 14 (R): CA 55.200 55.200 55.686 -0.486 RESID 14 (R): CB 34.700 34.700 33.901 0.799 RESID 14 (R): H 8.780 8.780 8.670 0.110 RESID 15 (T): N 121.700 121.700 119.486 2.214 RESID 15 (T): HA 4.420 4.420 4.747 -0.327 RESID 15 (T): C 173.700 173.700 173.816 -0.116 RESID 15 (T): CA 63.600 63.600 61.610 1.990 RESID 15 (T): CB 68.600 68.600 69.776 -1.176 RESID 15 (T): H 8.800 8.800 8.274 0.526 RESID 16 (I): N 124.200 124.200 121.072 3.128 RESID 16 (I): HA 4.940 4.940 4.857 0.083 RESID 16 (I): CA 59.300 59.300 57.291 2.009 RESID 16 (I): CB 38.200 38.200 39.151 -0.951 RESID 16 (I): H 8.420 8.420 8.275 0.145 RESID 17 (P): HA 4.180 4.180 4.220 -0.040 RESID 17 (P): C 178.100 178.100 176.966 1.134 RESID 17 (P): CA 67.200 67.200 65.390 1.810 RESID 17 (P): CB 30.700 30.700 31.387 -0.687 RESID 18 (A): N 114.800 114.800 119.349 -4.549 RESID 18 (A): HA 4.270 4.270 4.296 -0.026 RESID 18 (A): C 177.000 177.000 177.523 -0.523 RESID 18 (A): CA 53.100 53.100 53.049 0.051 RESID 18 (A): CB 19.500 19.500 19.594 -0.094 RESID 18 (A): H 8.060 8.060 8.333 -0.273 RESID 19 (G): N 107.100 107.100 105.517 1.583 RESID 19 (G): C 171.900 171.900 172.061 -0.161 RESID 19 (G): CA 44.000 44.000 44.706 -0.706 RESID 19 (G): H 8.140 8.140 7.443 0.697 RESID 20 (E): N 120.000 120.000 121.368 -1.368 RESID 20 (E): HA 4.320 4.320 4.394 -0.074 RESID 20 (E): C 175.600 175.600 175.525 0.075 RESID 20 (E): CA 57.300 57.300 57.129 0.171 RESID 20 (E): CB 29.100 29.100 29.949 -0.849 RESID 20 (E): H 8.380 8.380 8.516 -0.136 RESID 21 (A): N 129.500 129.500 128.149 1.351 RESID 21 (A): HA 4.610 4.610 4.809 -0.199 RESID 21 (A): C 177.200 177.200 175.530 1.670 RESID 21 (A): CA 51.200 51.200 50.706 0.494 RESID 21 (A): CB 22.500 22.500 23.036 -0.536 RESID 21 (A): H 8.660 8.660 8.614 0.046 RESID 22 (R): N 120.400 120.400 117.343 3.057 RESID 22 (R): HA 4.950 4.950 4.769 0.181 RESID 22 (R): C 173.400 173.400 174.720 -1.320 RESID 22 (R): CA 55.500 55.500 54.721 0.779 RESID 22 (R): CB 32.500 32.500 34.862 -2.362 RESID 22 (R): H 8.090 8.090 8.169 -0.079 RESID 23 (S): N 113.800 113.800 114.056 -0.256 RESID 23 (S): HA 5.560 5.560 5.532 0.028 RESID 23 (S): C 174.500 174.500 173.665 0.835 RESID 23 (S): CA 55.600 55.600 57.169 -1.569 RESID 23 (S): CB 67.300 67.300 66.276 1.024 RESID 23 (S): H 8.080 8.080 8.549 -0.469 RESID 24 (I): N 112.700 112.700 120.492 -7.792 RESID 24 (I): HA 4.950 4.950 4.568 0.382 RESID 24 (I): C 175.400 175.400 174.465 0.935 RESID 24 (I): CA 58.300 58.300 60.657 -2.357 RESID 24 (I): CB 39.900 39.900 38.784 1.116 RESID 24 (I): H 7.980 7.980 8.645 -0.665 RESID 25 (I): N 121.800 121.800 127.219 -5.419 RESID 25 (I): HA 4.960 4.960 5.099 -0.139 RESID 25 (I): C 174.800 174.800 175.182 -0.382 RESID 25 (I): CA 60.700 60.700 59.333 1.367 RESID 25 (I): CB 41.300 41.300 39.327 1.973 RESID 25 (I): H 8.960 8.960 8.260 0.700 RESID 26 (I): N 127.900 127.900 128.644 -0.744 RESID 26 (I): HA 4.770 4.770 4.672 0.098 RESID 26 (I): C 175.000 175.000 175.134 -0.134 RESID 26 (I): CA 59.900 59.900 60.346 -0.446 RESID 26 (I): CB 42.100 42.100 38.297 3.803 RESID 26 (I): H 9.210 9.210 8.442 0.768 RESID 27 (R): N 124.100 124.100 127.709 -3.609 RESID 27 (R): HA 5.850 5.850 5.151 0.699 RESID 27 (R): C 176.200 176.200 175.120 1.080 RESID 27 (R): CA 54.100 54.100 55.157 -1.057 RESID 27 (R): CB 32.900 32.900 33.050 -0.150 RESID 27 (R): H 8.670 8.670 8.509 0.161 RESID 28 (Q): N 122.900 122.900 118.737 4.163 RESID 28 (Q): HA 4.710 4.710 4.822 -0.112 RESID 28 (Q): C 173.200 173.200 173.899 -0.699 RESID 28 (Q): CA 54.400 54.400 55.634 -1.234 RESID 28 (Q): CB 35.200 35.200 32.344 2.856 RESID 28 (Q): H 9.310 9.310 8.290 1.020 RESID 29 (R): N 121.400 121.400 127.348 -5.948 RESID 29 (R): HA 5.260 5.260 4.721 0.539 RESID 29 (R): C 175.400 175.400 175.414 -0.014 RESID 29 (R): CA 55.100 55.100 54.214 0.886 RESID 29 (R): CB 32.500 32.500 30.096 2.404 RESID 29 (R): H 8.510 8.510 8.082 0.428 RESID 30 (Y): N 120.000 120.000 123.902 -3.902 RESID 30 (Y): HA 4.600 4.600 4.500 0.100 RESID 30 (Y): C 175.600 175.600 175.770 -0.170 RESID 30 (Y): CA 56.900 56.900 58.127 -1.228 RESID 30 (Y): CB 42.700 42.700 39.970 2.730 RESID 30 (Y): H 9.140 9.140 8.734 0.406 RESID 31 (D): N 126.400 126.400 123.546 2.854 RESID 31 (D): HA 4.880 4.880 5.229 -0.349 RESID 31 (D): C 174.500 174.500 174.781 -0.281 RESID 31 (D): CA 53.200 53.200 53.650 -0.450 RESID 31 (D): CB 39.200 39.200 40.581 -1.381 RESID 31 (D): H 9.140 9.140 8.973 0.167 RESID 32 (A): N 123.100 123.100 126.023 -2.923 RESID 32 (A): HA 4.690 4.690 4.639 0.051 RESID 32 (A): CA 50.100 50.100 51.262 -1.162 RESID 32 (A): CB 20.200 20.200 20.681 -0.481 RESID 32 (A): H 7.770 7.770 8.037 -0.267 RESID 33 (P): HA 4.650 4.650 4.465 0.185 RESID 33 (P): C 178.100 178.100 177.351 0.749 RESID 33 (P): CA 62.000 62.000 63.061 -1.061 RESID 33 (P): CB 33.000 33.000 32.157 0.843 RESID 34 (V): N 123.500 123.500 124.444 -0.944 RESID 34 (V): HA 3.960 3.960 3.566 0.394 RESID 34 (V): C 177.500 177.500 177.480 0.020 RESID 34 (V): CA 66.000 66.000 66.995 -0.995 RESID 34 (V): CB 32.000 32.000 31.510 0.490 RESID 34 (V): H 8.570 8.570 8.501 0.069 RESID 35 (D): N 116.200 116.200 118.607 -2.407 RESID 35 (D): HA 4.290 4.290 4.315 -0.025 RESID 35 (D): C 178.800 178.800 178.748 0.052 RESID 35 (D): CA 57.500 57.500 57.770 -0.270 RESID 35 (D): CB 40.400 40.400 40.395 0.005 RESID 35 (D): H 8.520 8.520 8.805 -0.285 RESID 36 (E): N 120.100 120.100 118.979 1.121 RESID 36 (E): HA 4.260 4.260 4.222 0.038 RESID 36 (E): C 179.000 179.000 179.054 -0.054 RESID 36 (E): CA 58.400 58.400 58.298 0.102 RESID 36 (E): CB 29.700 29.700 29.842 -0.142 RESID 36 (E): H 7.360 7.360 7.650 -0.290 RESID 37 (V): N 121.800 121.800 120.734 1.066 RESID 37 (V): HA 3.370 3.370 3.630 -0.260 RESID 37 (V): C 177.100 177.100 177.380 -0.280 RESID 37 (V): CA 66.900 66.900 66.968 -0.068 RESID 37 (V): CB 31.000 31.000 31.646 -0.646 RESID 37 (V): H 7.680 7.680 7.998 -0.318 RESID 38 (W): N 119.800 119.800 121.212 -1.412 RESID 38 (W): HA 3.990 3.990 4.331 -0.341 RESID 38 (W): C 180.700 180.700 177.915 2.785 RESID 38 (W): CA 60.900 60.900 60.036 0.864 RESID 38 (W): CB 29.300 29.300 29.605 -0.305 RESID 38 (W): H 9.160 9.160 8.812 0.348 RESID 39 (S): N 116.100 116.100 116.123 -0.023 RESID 39 (S): HA 4.010 4.010 4.152 -0.142 RESID 39 (S): C 175.700 175.700 176.400 -0.700 RESID 39 (S): CA 62.700 62.700 61.987 0.713 RESID 39 (S): CB 62.700 62.700 63.000 -0.300 RESID 39 (S): H 8.230 8.230 7.845 0.385 RESID 40 (A): N 122.300 122.300 122.823 -0.523 RESID 40 (A): HA 4.020 4.020 4.375 -0.355 RESID 40 (A): C 176.700 176.700 179.811 -3.111 RESID 40 (A): CA 55.200 55.200 54.987 0.213 RESID 40 (A): CB 18.800 18.800 18.315 0.485 RESID 40 (A): H 7.770 7.770 7.768 0.002 RESID 41 (C): N 109.400 109.400 115.722 -6.322 RESID 41 (C): HA 4.510 4.510 4.731 -0.221 RESID 41 (C): C 172.200 172.200 176.104 -3.904 RESID 41 (C): CA 61.100 61.100 61.206 -0.106 RESID 41 (C): CB 29.800 29.800 27.038 2.762 RESID 41 (C): H 7.080 7.080 8.087 -1.007 RESID 42 (T): N 100.100 100.100 112.218 -12.118 RESID 42 (T): HA 4.240 4.240 4.203 0.037 RESID 42 (T): C 173.500 173.500 174.560 -1.060 RESID 42 (T): CA 62.200 62.200 62.588 -0.388 RESID 42 (T): CB 71.800 71.800 69.942 1.858 RESID 42 (T): H 6.800 6.800 7.400 -0.600 RESID 43 (D): N 123.000 123.000 124.565 -1.565 RESID 43 (D): HA 5.080 5.080 4.915 0.166 RESID 43 (D): CA 50.600 50.600 52.074 -1.474 RESID 43 (D): CB 42.000 42.000 43.144 -1.144 RESID 43 (D): H 8.040 8.040 7.721 0.319 RESID 44 (P): HA 3.960 3.960 4.094 -0.134 RESID 44 (P): C 176.300 176.300 178.166 -1.866 RESID 44 (P): CA 65.900 65.900 65.478 0.422 RESID 44 (P): CB 32.700 32.700 32.068 0.632 RESID 45 (N): N 112.700 112.700 114.824 -2.124 RESID 45 (N): HA 4.520 4.520 4.412 0.108 RESID 45 (N): C 175.900 175.900 176.872 -0.972 RESID 45 (N): CA 55.100 55.100 55.701 -0.601 RESID 45 (N): CB 38.900 38.900 38.315 0.585 RESID 45 (N): H 8.160 8.160 8.293 -0.133 RESID 46 (R): N 117.700 117.700 117.745 -0.045 RESID 46 (R): HA 4.250 4.250 4.347 -0.097 RESID 46 (R): C 177.100 177.100 178.571 -1.471 RESID 46 (R): CA 58.400 58.400 57.995 0.405 RESID 46 (R): CB 31.800 31.800 30.568 1.232 RESID 46 (R): H 7.940 7.940 7.864 0.076 RESID 47 (I): N 120.100 120.100 119.961 0.139 RESID 47 (I): HA 3.420 3.420 3.955 -0.535 RESID 47 (I): C 177.400 177.400 176.844 0.556 RESID 47 (I): CA 64.400 64.400 64.465 -0.065 RESID 47 (I): CB 39.500 39.500 38.340 1.160 RESID 47 (I): H 8.610 8.610 7.990 0.620 RESID 48 (N): N 112.100 112.100 115.543 -3.443 RESID 48 (N): HA 3.780 3.780 4.526 -0.746 RESID 48 (N): C 175.300 175.300 175.998 -0.698 RESID 48 (N): CA 54.400 54.400 54.086 0.314 RESID 48 (N): CB 38.200 38.200 38.193 0.007 RESID 48 (N): H 7.440 7.440 7.921 -0.481 RESID 49 (R): N 115.600 115.600 117.737 -2.137 RESID 49 (R): HA 4.120 4.120 4.159 -0.039 RESID 49 (R): C 174.700 174.700 176.108 -1.408 RESID 49 (R): CA 55.900 55.900 56.485 -0.585 RESID 49 (R): CB 29.900 29.900 29.506 0.394 RESID 49 (R): H 7.370 7.370 7.385 -0.015 RESID 50 (W): N 112.500 112.500 115.111 -2.611 RESID 50 (W): HA 4.860 4.860 4.809 0.051 RESID 50 (W): C 173.400 173.400 173.998 -0.598 RESID 50 (W): CA 55.800 55.800 56.582 -0.782 RESID 50 (W): CB 31.500 31.500 31.233 0.267 RESID 50 (W): H 6.860 6.860 7.353 -0.493 RESID 51 (F): N 126.400 126.400 119.022 7.378 RESID 51 (F): HA 4.690 4.690 4.637 0.053 RESID 51 (F): C 173.000 173.000 173.854 -0.854 RESID 51 (F): CA 55.000 55.000 55.905 -0.905 RESID 51 (F): CB 37.600 37.600 41.483 -3.883 RESID 51 (F): H 7.830 7.830 7.573 0.257 RESID 52 (I): N 126.800 126.800 120.782 6.018 RESID 52 (I): HA 3.760 3.760 3.994 -0.234 RESID 52 (I): C 172.600 172.600 174.946 -2.346 RESID 52 (I): CA 59.900 59.900 59.781 0.119 RESID 52 (I): CB 41.600 41.600 38.738 2.862 RESID 52 (I): H 6.010 6.010 7.337 -1.327 RESID 53 (E): N 124.400 124.400 125.864 -1.464 RESID 53 (E): HA 3.850 3.850 4.201 -0.351 RESID 53 (E): CA 54.800 54.800 54.254 0.546 RESID 53 (E): CB 31.700 31.700 30.293 1.407 RESID 53 (E): H 8.280 8.280 8.404 -0.124 RESID 54 (P): HA 4.920 4.920 4.719 0.201 RESID 54 (P): C 175.500 175.500 176.145 -0.645 RESID 54 (P): CA 62.000 62.000 62.270 -0.270 RESID 54 (P): CB 31.800 31.800 33.087 -1.287 RESID 55 (K): N 120.200 120.200 122.812 -2.612 RESID 55 (K): HA 4.780 4.780 4.579 0.201 RESID 55 (K): C 176.000 176.000 175.004 0.996 RESID 55 (K): CA 54.200 54.200 55.287 -1.087 RESID 55 (K): CB 35.300 35.300 35.617 -0.317 RESID 55 (K): H 8.370 8.370 8.828 -0.458 RESID 56 (G): N 109.400 109.400 113.805 -4.405 RESID 56 (G): C 171.400 171.400 173.449 -2.049 RESID 56 (G): CA 45.400 45.400 45.252 0.148 RESID 56 (G): H 8.640 8.640 7.948 0.692 RESID 57 (D): N 123.800 123.800 121.110 2.690 RESID 57 (D): HA 4.900 4.900 4.545 0.355 RESID 57 (D): C 175.600 175.600 177.596 -1.996 RESID 57 (D): CA 52.400 52.400 55.135 -2.735 RESID 57 (D): CB 40.700 40.700 41.409 -0.709 RESID 57 (D): H 7.790 7.790 8.407 -0.617 RESID 58 (L): N 122.800 122.800 116.706 6.094 RESID 58 (L): HA 4.270 4.270 3.985 0.285 RESID 58 (L): C 173.700 173.700 176.491 -2.791 RESID 58 (L): CA 54.500 54.500 56.121 -1.621 RESID 58 (L): CB 38.300 38.300 40.479 -2.179 RESID 58 (L): H 8.330 8.330 8.008 0.322 RESID 59 (R): N 121.800 121.800 117.888 3.912 RESID 59 (R): HA 4.710 4.710 4.653 0.057 RESID 59 (R): CA 54.100 54.100 53.407 0.693 RESID 59 (R): CB 31.800 31.800 32.039 -0.239 RESID 59 (R): H 8.120 8.120 7.645 0.475 RESID 60 (E): N 122.800 122.800 120.355 2.445 RESID 60 (E): HA 3.870 3.870 3.950 -0.080 RESID 60 (E): C 177.200 177.200 177.502 -0.302 RESID 60 (E): CA 60.000 60.000 58.189 1.811 RESID 60 (E): CB 30.200 30.200 29.253 0.947 RESID 60 (E): H 9.130 9.130 8.730 0.400 RESID 61 (G): N 117.100 117.100 113.409 3.691 RESID 61 (G): C 174.900 174.900 174.311 0.589 RESID 61 (G): CA 45.600 45.600 44.906 0.694 RESID 61 (G): H 8.710 8.710 8.520 0.190 RESID 62 (G): N 110.300 110.300 108.031 2.269 RESID 62 (G): C 174.200 174.200 172.540 1.660 RESID 62 (G): CA 43.400 43.400 43.319 0.081 RESID 62 (G): H 8.760 8.760 8.104 0.656 RESID 63 (N): N 117.800 117.800 115.910 1.890 RESID 63 (N): HA 5.490 5.490 5.640 -0.150 RESID 63 (N): C 171.400 171.400 174.262 -2.862 RESID 63 (N): CA 52.900 52.900 52.126 0.775 RESID 63 (N): CB 41.500 41.500 42.103 -0.603 RESID 63 (N): H 8.890 8.890 8.329 0.561 RESID 64 (F): N 113.500 113.500 115.061 -1.561 RESID 64 (F): HA 5.500 5.500 4.923 0.577 RESID 64 (F): C 173.200 173.200 172.702 0.498 RESID 64 (F): CA 55.900 55.900 56.169 -0.269 RESID 64 (F): CB 44.600 44.600 42.626 1.974 RESID 64 (F): H 8.700 8.700 8.629 0.071 RESID 65 (A): N 122.200 122.200 123.572 -1.372 RESID 65 (A): HA 4.350 4.350 4.497 -0.147 RESID 65 (A): C 176.000 176.000 175.110 0.890 RESID 65 (A): CA 52.500 52.500 51.400 1.100 RESID 65 (A): CB 21.800 21.800 21.119 0.680 RESID 65 (A): H 8.690 8.690 8.694 -0.004 RESID 66 (L): N 123.800 123.800 125.180 -1.380 RESID 66 (L): HA 4.520 4.520 4.532 -0.012 RESID 66 (L): C 175.800 175.800 176.716 -0.916 RESID 66 (L): CA 52.500 52.500 53.517 -1.017 RESID 66 (L): CB 42.400 42.400 43.206 -0.806 RESID 66 (L): H 8.350 8.350 8.674 -0.324 RESID 67 (Q): N 127.400 127.400 125.547 1.853 RESID 67 (Q): HA 3.900 3.900 4.091 -0.191 RESID 67 (Q): C 176.600 176.600 176.585 0.015 RESID 67 (Q): CA 57.800 57.800 56.562 1.238 RESID 67 (Q): CB 28.000 28.000 28.363 -0.363 RESID 67 (Q): H 8.590 8.590 8.064 0.526 RESID 68 (G): N 114.800 114.800 116.852 -2.052 RESID 68 (G): C 173.700 173.700 173.309 0.391 RESID 68 (G): CA 45.700 45.700 45.358 0.343 RESID 68 (G): H 8.920 8.920 8.668 0.252 RESID 69 (N): N 124.000 124.000 117.007 6.993 RESID 69 (N): HA 4.600 4.600 4.850 -0.250 RESID 69 (N): C 173.300 173.300 173.001 0.299 RESID 69 (N): CA 52.900 52.900 53.389 -0.489 RESID 69 (N): CB 41.600 41.600 40.099 1.501 RESID 69 (N): H 8.360 8.360 7.767 0.593 RESID 70 (A): N 127.200 127.200 120.538 6.662 RESID 70 (A): HA 4.170 4.170 4.557 -0.387 RESID 70 (A): C 174.500 174.500 174.816 -0.316 RESID 70 (A): CA 52.500 52.500 51.058 1.442 RESID 70 (A): CB 18.600 18.600 21.446 -2.846 RESID 70 (A): H 8.930 8.930 7.871 1.059 RESID 71 (S): N 111.000 111.000 114.325 -3.325 RESID 71 (S): HA 4.170 4.170 5.056 -0.886 RESID 71 (S): C 170.900 170.900 173.656 -2.756 RESID 71 (S): CA 56.300 56.300 56.413 -0.113 RESID 71 (S): CB 66.600 66.600 66.344 0.256 RESID 71 (S): H 7.980 7.980 8.076 -0.096 RESID 72 (G): N 102.700 102.700 109.979 -7.279 RESID 72 (G): C 171.700 171.700 171.569 0.131 RESID 72 (G): CA 46.200 46.200 45.436 0.764 RESID 72 (G): H 6.940 6.940 7.896 -0.956 RESID 73 (D): N 117.900 117.900 119.176 -1.276 RESID 73 (D): HA 5.430 5.430 5.532 -0.102 RESID 73 (D): C 176.100 176.100 175.708 0.392 RESID 73 (D): CA 52.700 52.700 53.210 -0.510 RESID 73 (D): CB 43.600 43.600 45.249 -1.649 RESID 73 (D): H 8.770 8.770 8.142 0.628 RESID 74 (I): N 120.200 120.200 120.912 -0.712 RESID 74 (I): HA 4.530 4.530 4.373 0.157 RESID 74 (I): C 175.600 175.600 176.542 -0.942 RESID 74 (I): CA 61.700 61.700 60.285 1.415 RESID 74 (I): CB 36.700 36.700 37.609 -0.909 RESID 74 (I): H 8.060 8.060 8.553 -0.493 RESID 75 (L): N 130.400 130.400 129.867 0.533 RESID 75 (L): HA 4.330 4.330 4.256 0.074 RESID 75 (L): C 178.100 178.100 176.977 1.123 RESID 75 (L): CA 57.000 57.000 57.309 -0.309 RESID 75 (L): CB 42.000 42.000 42.321 -0.321 RESID 75 (L): H 8.710 8.710 8.564 0.146 RESID 76 (R): N 115.700 115.700 113.896 1.804 RESID 76 (R): HA 4.840 4.840 4.502 0.338 RESID 76 (R): C 174.900 174.900 172.956 1.944 RESID 76 (R): CA 54.700 54.700 54.644 0.056 RESID 76 (R): CB 33.900 33.900 31.957 1.943 RESID 76 (R): H 8.130 8.130 8.096 0.034 RESID 77 (C): N 127.100 127.100 118.845 8.255 RESID 77 (C): HA 5.130 5.130 5.330 -0.200 RESID 77 (C): C 171.700 171.700 173.682 -1.982 RESID 77 (C): CA 54.600 54.600 57.249 -2.649 RESID 77 (C): CB 33.000 33.000 30.363 2.637 RESID 77 (C): H 10.630 10.630 8.729 1.901 RESID 78 (E): N 128.200 128.200 125.132 3.068 RESID 78 (E): HA 4.950 4.950 4.856 0.094 RESID 78 (E): CA 52.100 52.100 52.717 -0.617 RESID 78 (E): CB 30.500 30.500 32.461 -1.961 RESID 78 (E): H 9.460 9.460 9.110 0.350 RESID 79 (P): HA 2.780 2.780 3.461 -0.681 RESID 79 (P): CA 60.500 60.500 61.249 -0.749 RESID 79 (P): CB 31.600 31.600 31.053 0.547 RESID 80 (P): HA 2.250 2.250 3.084 -0.834 RESID 80 (P): C 171.400 171.400 176.497 -5.097 RESID 80 (P): CA 63.700 63.700 61.437 2.263 RESID 80 (P): CB 30.500 30.500 31.849 -1.349 RESID 81 (R): N 113.700 113.700 119.386 -5.686 RESID 81 (R): HA 4.700 4.700 4.092 0.608 RESID 81 (R): C 176.500 176.500 176.725 -0.225 RESID 81 (R): CA 57.400 57.400 58.517 -1.117 RESID 81 (R): CB 34.200 34.200 30.625 3.575 RESID 81 (R): H 7.640 7.640 7.550 0.090 RESID 82 (R): N 121.000 121.000 115.171 5.829 RESID 82 (R): HA 5.700 5.700 5.460 0.240 RESID 82 (R): C 172.700 172.700 174.555 -1.855 RESID 82 (R): CA 55.900 55.900 54.659 1.241 RESID 82 (R): CB 34.100 34.100 35.128 -1.028 RESID 82 (R): H 7.710 7.710 7.717 -0.007 RESID 83 (L): N 130.800 130.800 122.723 8.077 RESID 83 (L): HA 5.250 5.250 5.021 0.229 RESID 83 (L): C 174.000 174.000 174.256 -0.256 RESID 83 (L): CA 53.700 53.700 54.593 -0.893 RESID 83 (L): CB 47.100 47.100 46.356 0.744 RESID 83 (L): H 9.080 9.080 8.804 0.276 RESID 84 (T): N 124.200 124.200 122.480 1.720 RESID 84 (T): HA 5.340 5.340 5.313 0.027 RESID 84 (T): C 174.100 174.100 173.534 0.566 RESID 84 (T): CA 62.700 62.700 61.899 0.801 RESID 84 (T): CB 69.600 69.600 70.916 -1.317 RESID 84 (T): H 9.310 9.310 8.985 0.325 RESID 85 (I): N 121.600 121.600 121.673 -0.073 RESID 85 (I): HA 5.630 5.630 5.105 0.525 RESID 85 (I): C 175.000 175.000 173.702 1.298 RESID 85 (I): CA 59.300 59.300 59.233 0.067 RESID 85 (I): CB 40.900 40.900 42.499 -1.599 RESID 85 (I): H 9.700 9.700 9.248 0.452 RESID 86 (S): N 117.900 117.900 117.484 0.416 RESID 86 (S): HA 5.270 5.270 5.488 -0.218 RESID 86 (S): C 172.200 172.200 174.251 -2.051 RESID 86 (S): CA 57.600 57.600 57.116 0.484 RESID 86 (S): CB 65.700 65.700 65.401 0.299 RESID 86 (S): H 9.290 9.290 8.579 0.711 RESID 87 (W): N 120.000 120.000 124.123 -4.123 RESID 87 (W): HA 5.130 5.130 5.121 0.009 RESID 87 (W): C 175.500 175.500 173.330 2.170 RESID 87 (W): CA 57.900 57.900 57.071 0.829 RESID 87 (W): CB 31.500 31.500 32.848 -1.348 RESID 87 (W): H 7.790 7.790 8.944 -1.154 RESID 88 (V): N 132.200 132.200 129.668 2.532 RESID 88 (V): HA 4.460 4.460 4.381 0.079 RESID 88 (V): C 175.100 175.100 173.938 1.162 RESID 88 (V): CA 62.000 62.000 61.176 0.824 RESID 88 (V): CB 32.500 32.500 31.960 0.540 RESID 88 (V): H 9.620 9.620 8.355 1.265 RESID 89 (Y): N 130.300 130.300 130.514 -0.214 RESID 89 (Y): HA 4.440 4.440 4.658 -0.218 RESID 89 (Y): C 173.900 173.900 175.694 -1.794 RESID 89 (Y): CA 56.800 56.800 56.586 0.214 RESID 89 (Y): CB 42.100 42.100 38.436 3.664 RESID 89 (Y): H 9.670 9.670 8.876 0.794 RESID 90 (E): N 127.100 127.100 125.840 1.260 RESID 90 (E): HA 3.940 3.940 3.708 0.232 RESID 90 (E): C 176.700 176.700 176.175 0.525 RESID 90 (E): CA 58.300 58.300 58.188 0.112 RESID 90 (E): CB 29.200 29.200 27.882 1.318 RESID 90 (E): H 8.080 8.080 8.560 -0.480 RESID 91 (G): N 113.100 113.100 109.737 3.363 RESID 91 (G): C 173.900 173.900 173.696 0.204 RESID 91 (G): CA 45.200 45.200 45.063 0.137 RESID 91 (G): H 8.850 8.850 8.059 0.791 RESID 92 (K): N 120.100 120.100 121.132 -1.032 RESID 92 (K): HA 4.990 4.990 4.989 0.001 RESID 92 (K): CA 52.500 52.500 53.003 -0.503 RESID 92 (K): CB 33.200 33.200 33.546 -0.346 RESID 92 (K): H 8.270 8.270 7.735 0.535 RESID 93 (P): HA 4.620 4.620 4.467 0.153 RESID 93 (P): C 176.700 176.700 176.289 0.411 RESID 93 (P): CA 62.400 62.400 62.441 -0.041 RESID 93 (P): CB 31.400 31.400 32.409 -1.009 RESID 94 (D): N 124.500 124.500 120.491 4.009 RESID 94 (D): HA 4.860 4.860 4.721 0.139 RESID 94 (D): C 177.100 177.100 176.792 0.308 RESID 94 (D): CA 55.900 55.900 54.845 1.055 RESID 94 (D): CB 40.500 40.500 40.989 -0.489 RESID 94 (D): H 8.850 8.850 8.598 0.252 RESID 95 (S): N 118.600 118.600 122.899 -4.299 RESID 95 (S): HA 5.280 5.280 4.785 0.495 RESID 95 (S): C 173.700 173.700 173.496 0.204 RESID 95 (S): CA 57.900 57.900 58.224 -0.324 RESID 95 (S): CB 65.600 65.600 65.065 0.535 RESID 95 (S): H 9.260 9.260 8.620 0.640 RESID 96 (E): N 124.100 124.100 123.946 0.154 RESID 96 (E): HA 5.180 5.180 4.884 0.296 RESID 96 (E): C 172.400 172.400 175.400 -3.000 RESID 96 (E): CA 57.200 57.200 55.013 2.187 RESID 96 (E): CB 36.100 36.100 31.359 4.741 RESID 96 (E): H 8.620 8.620 8.584 0.036 RESID 97 (V): N 128.100 128.100 127.460 0.640 RESID 97 (V): HA 4.770 4.770 4.773 -0.003 RESID 97 (V): C 173.100 173.100 174.506 -1.406 RESID 97 (V): CA 60.100 60.100 60.736 -0.636 RESID 97 (V): CB 34.200 34.200 33.739 0.462 RESID 97 (V): H 9.180 9.180 8.910 0.270 RESID 98 (E): N 126.200 126.200 123.183 3.017 RESID 98 (E): HA 5.580 5.580 5.549 0.031 RESID 98 (E): C 172.100 172.100 174.185 -2.085 RESID 98 (E): CA 54.200 54.200 53.962 0.238 RESID 98 (E): CB 35.200 35.200 34.185 1.015 RESID 98 (E): H 9.300 9.300 8.596 0.704 RESID 99 (L): N 128.600 128.600 121.336 7.264 RESID 99 (L): HA 5.080 5.080 5.183 -0.103 RESID 99 (L): C 175.100 175.100 174.222 0.878 RESID 99 (L): CA 52.700 52.700 53.975 -1.275 RESID 99 (L): CB 46.400 46.400 46.827 -0.427 RESID 99 (L): H 9.330 9.330 8.870 0.460 RESID 100 (R): N 124.700 124.700 125.579 -0.879 RESID 100 (R): HA 5.390 5.390 5.099 0.291 RESID 100 (R): C 175.400 175.400 174.225 1.175 RESID 100 (R): CA 54.600 54.600 54.353 0.247 RESID 100 (R): CB 34.100 34.100 32.604 1.496 RESID 100 (R): H 9.430 9.430 8.224 1.206 RESID 101 (L): N 122.900 122.900 127.842 -4.942 RESID 101 (L): HA 5.620 5.620 5.400 0.220 RESID 101 (L): C 177.100 177.100 175.288 1.812 RESID 101 (L): CA 53.000 53.000 53.746 -0.746 RESID 101 (L): CB 44.900 44.900 45.353 -0.453 RESID 101 (L): H 9.120 9.120 8.391 0.729 RESID 102 (S): N 113.800 113.800 116.737 -2.937 RESID 102 (S): HA 4.690 4.690 4.582 0.108 RESID 102 (S): C 172.700 172.700 172.573 0.127 RESID 102 (S): CA 57.000 57.000 56.688 0.312 RESID 102 (S): CB 65.700 65.700 66.023 -0.323 RESID 102 (S): H 8.770 8.770 8.338 0.432 RESID 103 (E): N 123.400 123.400 127.157 -3.757 RESID 103 (E): HA 4.440 4.440 4.606 -0.166 RESID 103 (E): C 176.600 176.600 176.314 0.286 RESID 103 (E): CA 57.500 57.500 55.973 1.527 RESID 103 (E): CB 30.200 30.200 29.802 0.398 RESID 103 (E): H 9.200 9.200 8.714 0.486 RESID 104 (E): N 126.500 126.500 126.757 -0.257 RESID 104 (E): HA 4.450 4.450 4.478 -0.028 RESID 104 (E): C 175.600 175.600 176.452 -0.852 RESID 104 (E): CA 55.700 55.700 55.131 0.569 RESID 104 (E): CB 31.300 31.300 27.946 3.354 RESID 104 (E): H 8.110 8.110 7.973 0.137 RESID 105 (G): N 118.000 118.000 114.051 3.949 RESID 105 (G): C 174.700 174.700 174.691 0.009 RESID 105 (G): CA 47.100 47.100 45.805 1.295 RESID 105 (G): H 9.030 9.030 8.049 0.981 RESID 106 (D): N 126.200 126.200 127.053 -0.853 RESID 106 (D): HA 4.750 4.750 4.677 0.073 RESID 106 (D): C 175.600 175.600 175.176 0.424 RESID 106 (D): CA 54.300 54.300 54.171 0.129 RESID 106 (D): CB 40.800 40.800 41.029 -0.229 RESID 106 (D): H 8.800 8.800 8.500 0.300 RESID 107 (G): N 109.500 109.500 107.098 2.402 RESID 107 (G): C 174.400 174.400 173.239 1.161 RESID 107 (G): CA 44.800 44.800 44.379 0.421 RESID 107 (G): H 8.040 8.040 7.450 0.590 RESID 108 (T): N 120.400 120.400 117.451 2.949 RESID 108 (T): HA 4.970 4.970 4.942 0.028 RESID 108 (T): C 173.000 173.000 173.197 -0.197 RESID 108 (T): CA 63.500 63.500 61.937 1.563 RESID 108 (T): CB 73.000 73.000 71.047 1.953 RESID 108 (T): H 9.010 9.010 8.591 0.419 RESID 109 (L): N 129.000 129.000 131.121 -2.121 RESID 109 (L): HA 4.790 4.790 5.024 -0.234 RESID 109 (L): C 173.500 173.500 174.618 -1.118 RESID 109 (L): CA 54.300 54.300 53.926 0.374 RESID 109 (L): CB 42.900 42.900 42.464 0.436 RESID 109 (L): H 9.410 9.410 8.579 0.831 RESID 110 (L): N 132.200 132.200 130.296 1.904 RESID 110 (L): HA 4.820 4.820 5.188 -0.368 RESID 110 (L): C 174.100 174.100 175.029 -0.929 RESID 110 (L): CA 54.900 54.900 53.908 0.992 RESID 110 (L): CB 45.300 45.300 43.997 1.303 RESID 110 (L): H 9.430 9.430 8.900 0.530 RESID 111 (E): N 125.800 125.800 124.623 1.177 RESID 111 (E): HA 5.530 5.530 4.553 0.977 RESID 111 (E): C 173.500 173.500 174.749 -1.249 RESID 111 (E): CA 54.500 54.500 54.923 -0.423 RESID 111 (E): CB 33.100 33.100 31.714 1.386 RESID 111 (E): H 8.970 8.970 8.559 0.411 RESID 112 (L): N 127.300 127.300 128.041 -0.741 RESID 112 (L): HA 5.030 5.030 4.923 0.107 RESID 112 (L): C 173.700 173.700 174.855 -1.155 RESID 112 (L): CA 53.200 53.200 53.587 -0.387 RESID 112 (L): CB 45.400 45.400 44.987 0.413 RESID 112 (L): H 8.950 8.950 8.590 0.360 RESID 113 (E): N 127.900 127.900 127.089 0.811 RESID 113 (E): HA 5.750 5.750 5.137 0.613 RESID 113 (E): C 174.200 174.200 174.997 -0.797 RESID 113 (E): CA 52.900 52.900 54.452 -1.552 RESID 113 (E): CB 33.300 33.300 31.381 1.919 RESID 113 (E): H 9.350 9.350 8.796 0.555 RESID 114 (H): N 128.200 128.200 125.877 2.323 RESID 114 (H): HA 5.240 5.240 4.453 0.787 RESID 114 (H): C 173.900 173.900 173.121 0.779 RESID 114 (H): CA 54.300 54.300 54.685 -0.385 RESID 114 (H): CB 34.600 34.600 31.037 3.563 RESID 114 (H): H 8.770 8.770 8.115 0.655 RESID 115 (A): N 128.600 128.600 131.404 -2.804 RESID 115 (A): HA 5.150 5.150 5.256 -0.106 RESID 115 (A): C 175.400 175.400 175.928 -0.528 RESID 115 (A): CA 50.100 50.100 50.360 -0.260 RESID 115 (A): CB 22.500 22.500 20.264 2.236 RESID 115 (A): H 9.360 9.360 8.429 0.931 RESID 116 (T): N 115.800 115.800 118.209 -2.409 RESID 116 (T): HA 4.960 4.960 4.906 0.054 RESID 116 (T): C 172.200 172.200 175.513 -3.313 RESID 116 (T): CA 58.800 58.800 60.099 -1.299 RESID 116 (T): CB 69.200 69.200 72.150 -2.950 RESID 116 (T): H 8.760 8.760 8.096 0.664 RESID 117 (T): N 116.000 116.000 121.165 -5.165 RESID 117 (T): HA 4.390 4.390 4.389 0.001 RESID 117 (T): C 174.400 174.400 174.777 -0.377 RESID 117 (T): CA 62.900 62.900 65.286 -2.386 RESID 117 (T): CB 68.800 68.800 69.054 -0.254 RESID 117 (T): H 8.460 8.460 8.624 -0.164 RESID 118 (S): N 116.400 116.400 116.091 0.309 RESID 118 (S): HA 4.890 4.890 4.593 0.297 RESID 118 (S): C 174.700 174.700 174.838 -0.138 RESID 118 (S): CA 55.400 55.400 56.245 -0.844 RESID 118 (S): CB 63.000 63.000 64.448 -1.448 RESID 118 (S): H 7.730 7.730 7.493 0.237 RESID 119 (E): N 130.300 130.300 128.756 1.544 RESID 119 (E): HA 3.940 3.940 3.996 -0.056 RESID 119 (E): C 178.400 178.400 178.150 0.250 RESID 119 (E): CA 59.900 59.900 59.817 0.083 RESID 119 (E): CB 29.700 29.700 29.695 0.005 RESID 119 (E): H 9.000 9.000 9.228 -0.228 RESID 120 (Q): N 117.300 117.300 118.707 -1.407 RESID 120 (Q): HA 4.120 4.120 4.142 -0.022 RESID 120 (Q): C 177.900 177.900 178.310 -0.410 RESID 120 (Q): CA 58.400 58.400 58.659 -0.259 RESID 120 (Q): CB 28.000 28.000 28.663 -0.662 RESID 120 (Q): H 8.410 8.410 7.805 0.605 RESID 121 (M): N 118.300 118.300 119.659 -1.359 RESID 121 (M): HA 4.240 4.240 4.267 -0.027 RESID 121 (M): C 176.400 176.400 178.115 -1.715 RESID 121 (M): CA 57.300 57.300 58.620 -1.320 RESID 121 (M): CB 32.400 32.400 32.621 -0.221 RESID 121 (M): H 7.640 7.640 7.733 -0.093 RESID 122 (L): N 118.700 118.700 120.198 -1.498 RESID 122 (L): HA 3.630 3.630 3.851 -0.221 RESID 122 (L): C 177.100 177.100 179.251 -2.151 RESID 122 (L): CA 58.300 58.300 57.883 0.417 RESID 122 (L): CB 41.900 41.900 41.654 0.247 RESID 122 (L): H 7.470 7.470 7.834 -0.364 RESID 123 (V): N 114.600 114.600 118.304 -3.704 RESID 123 (V): HA 3.360 3.360 3.643 -0.283 RESID 123 (V): C 176.700 176.700 178.030 -1.330 RESID 123 (V): CA 66.600 66.600 66.872 -0.272 RESID 123 (V): CB 31.800 31.800 31.510 0.290 RESID 123 (V): H 7.040 7.040 7.731 -0.691 RESID 124 (E): N 116.700 116.700 120.445 -3.745 RESID 124 (E): HA 3.900 3.900 3.974 -0.074 RESID 124 (E): C 180.700 180.700 178.859 1.841 RESID 124 (E): CA 59.300 59.300 59.329 -0.029 RESID 124 (E): CB 29.900 29.900 29.578 0.322 RESID 124 (E): H 7.200 7.200 7.779 -0.579 RESID 125 (V): N 114.700 114.700 114.559 0.141 RESID 125 (V): HA 3.930 3.930 3.923 0.007 RESID 125 (V): C 177.900 177.900 177.846 0.054 RESID 125 (V): CA 63.800 63.800 64.565 -0.765 RESID 125 (V): CB 30.400 30.400 30.262 0.138 RESID 125 (V): H 8.620 8.620 8.238 0.382 RESID 126 (G): N 112.200 112.200 109.457 2.743 RESID 126 (G): C 174.800 174.800 175.655 -0.855 RESID 126 (G): CA 47.200 47.200 46.750 0.450 RESID 126 (G): H 7.750 7.750 7.760 -0.010 RESID 127 (V): N 119.100 119.100 122.109 -3.009 RESID 127 (V): HA 3.510 3.510 3.858 -0.348 RESID 127 (V): C 179.100 179.100 177.835 1.265 RESID 127 (V): CA 67.400 67.400 66.288 1.112 RESID 127 (V): CB 32.500 32.500 31.566 0.934 RESID 127 (V): H 7.680 7.680 7.331 0.349 RESID 128 (G): N 106.300 106.300 107.442 -1.142 RESID 128 (G): C 177.900 177.900 175.879 2.021 RESID 128 (G): CA 47.300 47.300 47.127 0.173 RESID 128 (G): H 8.210 8.210 7.697 0.513 RESID 129 (W): N 122.500 122.500 120.863 1.637 RESID 129 (W): HA 4.890 4.890 4.652 0.238 RESID 129 (W): C 179.100 179.100 178.306 0.794 RESID 129 (W): CA 59.800 59.800 59.095 0.705 RESID 129 (W): CB 30.100 30.100 29.815 0.285 RESID 129 (W): H 8.880 8.880 7.948 0.932 RESID 130 (E): N 119.000 119.000 120.324 -1.324 RESID 130 (E): HA 4.020 4.020 4.109 -0.089 RESID 130 (E): C 179.300 179.300 179.197 0.103 RESID 130 (E): CA 62.900 62.900 59.513 3.387 RESID 130 (E): CB 30.600 30.600 29.328 1.272 RESID 130 (E): H 8.210 8.210 7.810 0.400 RESID 131 (M): N 117.100 117.100 117.973 -0.873 RESID 131 (M): HA 4.330 4.330 4.138 0.192 RESID 131 (M): C 178.500 178.500 178.381 0.119 RESID 131 (M): CA 57.700 57.700 58.941 -1.241 RESID 131 (M): CB 30.600 30.600 32.488 -1.888 RESID 131 (M): H 8.210 8.210 7.931 0.279 RESID 132 (A): N 121.400 121.400 124.391 -2.991 RESID 132 (A): HA 4.720 4.720 4.659 0.061 RESID 132 (A): C 180.900 180.900 179.924 0.976 RESID 132 (A): CA 55.700 55.700 55.349 0.351 RESID 132 (A): CB 18.200 18.200 18.873 -0.673 RESID 132 (A): H 7.910 7.910 7.893 0.017 RESID 133 (L): N 117.200 117.200 117.391 -0.191 RESID 133 (L): HA 4.150 4.150 4.367 -0.217 RESID 133 (L): C 180.300 180.300 179.304 0.996 RESID 133 (L): CA 57.300 57.300 56.538 0.762 RESID 133 (L): CB 40.600 40.600 40.589 0.011 RESID 133 (L): H 9.190 9.190 8.479 0.711 RESID 134 (D): N 122.600 122.600 122.422 0.178 RESID 134 (D): HA 4.580 4.580 4.331 0.249 RESID 134 (D): C 179.900 179.900 178.274 1.626 RESID 134 (D): CA 57.800 57.800 57.812 -0.012 RESID 134 (D): CB 39.800 39.800 40.879 -1.079 RESID 134 (D): H 7.930 7.930 8.126 -0.196 RESID 135 (F): N 119.300 119.300 117.763 1.537 RESID 135 (F): HA 4.580 4.580 4.374 0.206 RESID 135 (F): C 178.000 178.000 178.148 -0.148 RESID 135 (F): CA 61.700 61.700 61.075 0.625 RESID 135 (F): CB 39.400 39.400 38.849 0.551 RESID 135 (F): H 7.690 7.690 8.128 -0.438 RESID 136 (L): N 124.400 124.400 121.962 2.438 RESID 136 (L): HA 3.200 3.200 3.966 -0.766 RESID 136 (L): C 178.800 178.800 178.426 0.374 RESID 136 (L): CA 58.400 58.400 57.625 0.775 RESID 136 (L): CB 38.800 38.800 40.959 -2.159 RESID 136 (L): H 7.930 7.930 8.642 -0.712 RESID 137 (G): N 104.200 104.200 106.882 -2.682 RESID 137 (G): C 176.100 176.100 176.521 -0.421 RESID 137 (G): CA 47.900 47.900 47.511 0.389 RESID 137 (G): H 8.340 8.340 8.067 0.273 RESID 138 (M): N 119.300 119.300 120.878 -1.578 RESID 138 (M): HA 4.090 4.090 4.403 -0.313 RESID 138 (M): C 177.700 177.700 178.395 -0.695 RESID 138 (M): CA 59.400 59.400 57.093 2.307 RESID 138 (M): CB 34.500 34.500 31.777 2.723 RESID 138 (M): H 7.550 7.550 8.194 -0.644 RESID 139 (F): N 120.400 120.400 122.072 -1.672 RESID 139 (F): HA 4.380 4.380 4.259 0.121 RESID 139 (F): C 179.100 179.100 177.562 1.538 RESID 139 (F): CA 60.800 60.800 61.386 -0.586 RESID 139 (F): CB 39.200 39.200 39.109 0.091 RESID 139 (F): H 8.600 8.600 8.306 0.294 RESID 140 (I): N 121.300 121.300 117.484 3.816 RESID 140 (I): HA 3.420 3.420 3.384 0.036 RESID 140 (I): C 177.500 177.500 177.439 0.061 RESID 140 (I): CA 63.100 63.100 63.778 -0.678 RESID 140 (I): CB 37.100 37.100 37.675 -0.575 RESID 140 (I): H 8.780 8.780 7.991 0.789 RESID 141 (R): N 116.500 116.500 118.480 -1.980 RESID 141 (R): HA 4.220 4.220 4.044 0.176 RESID 141 (R): C 176.700 176.700 177.092 -0.392 RESID 141 (R): CA 57.500 57.500 57.741 -0.241 RESID 141 (R): CB 31.500 31.500 31.307 0.193 RESID 141 (R): H 7.730 7.730 7.795 -0.065 RESID 142 (G): N 106.800 106.800 105.240 1.560 RESID 142 (G): C 174.900 174.900 174.371 0.529 RESID 142 (G): CA 45.700 45.700 44.618 1.082 RESID 142 (G): H 7.570 7.570 8.174 -0.604 RESID 143 (D): N 119.400 119.400 124.518 -5.118 RESID 143 (D): HA 4.780 4.780 4.862 -0.082 RESID 143 (D): C 175.400 175.400 174.939 0.461 RESID 143 (D): CA 54.200 54.200 54.208 -0.007 RESID 143 (D): CB 42.100 42.100 40.360 1.740 RESID 143 (D): H 8.290 8.290 7.950 0.340 RESID 144 (L): N 121.300 121.300 125.550 -4.250 RESID 144 (L): HA 4.810 4.810 4.798 0.012 RESID 144 (L): CA 52.800 52.800 52.603 0.197 RESID 144 (L): CB 42.500 42.500 43.834 -1.334 RESID 144 (L): H 8.010 8.010 7.637 0.373 RESID 145 (P): HA 4.480 4.480 4.722 -0.242 RESID 145 (P): C 177.600 177.600 177.373 0.227 RESID 145 (P): CA 63.500 63.500 62.294 1.206 RESID 145 (P): CB 32.200 32.200 32.898 -0.698 RESID 146 (G): N 108.900 108.900 108.251 0.649 RESID 146 (G): C 174.300 174.300 174.249 0.051 RESID 146 (G): CA 45.100 45.100 44.803 0.297 RESID 146 (G): H 8.530 8.530 8.474 0.056 RESID 147 (G): N 108.800 108.800 110.547 -1.747 RESID 147 (G): CA 44.500 44.500 43.774 0.726 RESID 147 (G): H 8.080 8.080 7.637 0.443 RESID 148 (P): HA 4.440 4.440 4.395 0.045 RESID 148 (P): C 176.800 176.800 176.854 -0.054 RESID 148 (P): CA 63.000 63.000 62.894 0.106 RESID 148 (P): CB 32.100 32.100 32.218 -0.118 RESID 149 (V): N 121.400 121.400 122.636 -1.236 RESID 149 (V): HA 4.390 4.390 4.257 0.133 RESID 149 (V): CA 59.800 59.800 60.108 -0.308 RESID 149 (V): CB 32.600 32.600 31.977 0.623 RESID 149 (V): H 8.220 8.220 7.986 0.234 RESID 150 (P): HA 4.380 4.380 4.261 0.119 RESID 150 (P): C 177.200 177.200 177.066 0.134 RESID 150 (P): CA 63.300 63.300 64.849 -1.549 RESID 150 (P): CB 32.100 32.100 32.078 0.022 RESID 151 (E): N 120.700 120.700 116.368 4.332 RESID 151 (E): HA 4.170 4.170 4.236 -0.066 RESID 151 (E): CA 57.400 57.400 56.619 0.781 RESID 151 (E): CB 29.900 29.900 29.959 -0.059 RESID 151 (E): H 8.620 8.620 7.777 0.843 RESID 152 (D): N 119.900 119.900 119.581 0.319 RESID 152 (D): HA 4.570 4.570 4.255 0.315 RESID 152 (D): C 176.000 176.000 174.068 1.932 RESID 152 (D): CA 54.200 54.200 54.935 -0.735 RESID 152 (D): CB 41.000 41.000 39.771 1.229 RESID 152 (D): H 8.250 8.250 8.335 -0.085 RESID 153 (A): N 124.000 124.000 125.349 -1.349 RESID 153 (A): HA 4.270 4.270 4.567 -0.297 RESID 153 (A): C 177.400 177.400 175.805 1.595 RESID 153 (A): CA 52.700 52.700 51.453 1.247 RESID 153 (A): CB 19.200 19.200 20.473 -1.273 RESID 153 (A): H 8.040 8.040 8.172 -0.132 RESID 154 (A): N 122.600 122.600 126.580 -3.980 RESID 154 (A): HA 4.260 4.260 4.171 0.089 RESID 154 (A): C 177.900 177.900 177.025 0.875 RESID 154 (A): CA 52.600 52.600 52.622 -0.022 RESID 154 (A): CB 19.300 19.300 18.332 0.968 RESID 154 (A): H 8.190 8.190 8.571 -0.381 RESID 155 (E): N 119.400 119.400 124.399 -4.999 RESID 155 (E): HA 4.220 4.220 4.494 -0.274 RESID 155 (E): C 176.200 176.200 176.765 -0.565 RESID 155 (E): CA 56.500 56.500 55.375 1.125 RESID 155 (E): CB 30.300 30.300 31.817 -1.517 RESID 155 (E): H 8.190 8.190 8.070 0.120 RESID 156 (E): N 121.000 121.000 125.267 -4.267 RESID 156 (E): HA 4.240 4.240 3.997 0.243 RESID 156 (E): C 175.800 175.800 176.692 -0.892 RESID 156 (E): CA 56.300 56.300 58.597 -2.297 RESID 156 (E): CB 30.300 30.300 29.692 0.608 RESID 156 (E): H 8.230 8.230 8.996 -0.766 RESID 157 (F): N 121.400 121.400 113.862 7.538 RESID 157 (F): HA 4.590 4.590 4.856 -0.266 RESID 157 (F): C 175.100 175.100 175.592 -0.492 RESID 157 (F): CA 57.700 57.700 55.213 2.487 RESID 157 (F): CB 39.900 39.900 37.988 1.912 RESID 157 (F): H 8.240 8.240 7.690 0.550 RESID 158 (E): N 124.400 124.400 123.117 1.283 RESID 158 (E): HA 4.600 4.600 4.122 0.478 RESID 158 (E): CA 53.700 53.700 54.953 -1.254 RESID 158 (E): CB 30.400 30.400 29.933 0.467 RESID 158 (E): H 8.130 8.130 7.660 0.470 RESID 159 (P): HA 4.460 4.460 4.563 -0.103 RESID 159 (P): C 176.200 176.200 175.719 0.481 RESID 159 (P): CA 62.800 62.800 63.243 -0.443 RESID 159 (P): CB 32.300 32.300 31.777 0.523 RESID 160 (S): N 118.600 118.600 115.666 2.934 RESID 160 (S): HA 4.780 4.780 4.870 -0.090 RESID 160 (S): CA 56.200 56.200 55.038 1.162 RESID 160 (S): CB 63.200 63.200 64.234 -1.034 RESID 160 (S): H 8.290 8.290 7.470 0.820 RESID 161 (P): HA 4.350 4.350 4.140 0.210 RESID 161 (P): C 179.400 179.400 178.896 0.504 RESID 161 (P): CA 65.500 65.500 65.472 0.028 RESID 161 (P): CB 31.700 31.700 32.022 -0.321 RESID 162 (E): N 118.300 118.300 118.566 -0.266 RESID 162 (E): HA 4.160 4.160 4.099 0.061 RESID 162 (E): C 178.300 178.300 178.608 -0.308 RESID 162 (E): CA 59.300 59.300 59.724 -0.424 RESID 162 (E): CB 29.400 29.400 29.338 0.062 RESID 162 (E): H 8.540 8.540 8.588 -0.048 RESID 163 (M): N 119.400 119.400 119.465 -0.065 RESID 163 (M): HA 4.260 4.260 4.266 -0.006 RESID 163 (M): C 179.200 179.200 178.436 0.764 RESID 163 (M): CA 58.200 58.200 57.985 0.215 RESID 163 (M): CB 32.500 32.500 32.309 0.191 RESID 163 (M): H 7.830 7.830 7.809 0.021 RESID 164 (M): N 119.300 119.300 118.960 0.340 RESID 164 (M): HA 4.260 4.260 4.156 0.104 RESID 164 (M): C 178.600 178.600 178.213 0.387 RESID 164 (M): CA 58.200 58.200 58.358 -0.158 RESID 164 (M): CB 31.900 31.900 31.758 0.142 RESID 164 (M): H 8.320 8.320 8.111 0.209 RESID 165 (R): N 121.200 121.200 119.928 1.272 RESID 165 (R): HA 4.160 4.160 4.117 0.043 RESID 165 (R): C 178.800 178.800 178.723 0.077 RESID 165 (R): CA 59.400 59.400 58.779 0.621 RESID 165 (R): CB 29.900 29.900 29.672 0.228 RESID 165 (R): H 8.020 8.020 7.714 0.306 RESID 166 (I): N 120.500 120.500 118.927 1.573 RESID 166 (I): HA 3.920 3.920 3.679 0.241 RESID 166 (I): C 178.500 178.500 178.170 0.330 RESID 166 (I): CA 64.500 64.500 64.952 -0.452 RESID 166 (I): CB 37.900 37.900 37.525 0.375 RESID 166 (I): H 8.110 8.110 8.400 -0.290 RESID 167 (S): N 116.300 116.300 115.262 1.038 RESID 167 (S): HA 4.240 4.240 4.133 0.107 RESID 167 (S): C 177.300 177.300 176.335 0.965 RESID 167 (S): CA 62.500 62.500 62.023 0.478 RESID 167 (S): CB 62.800 62.800 63.197 -0.397 RESID 167 (S): H 8.290 8.290 7.883 0.407 RESID 168 (Q): N 123.300 123.300 120.731 2.569 RESID 168 (Q): HA 4.110 4.110 3.989 0.121 RESID 168 (Q): C 178.600 178.600 178.237 0.363 RESID 168 (Q): CA 59.200 59.200 58.627 0.573 RESID 168 (Q): CB 28.000 28.000 28.125 -0.124 RESID 168 (Q): H 8.080 8.080 7.715 0.365 RESID 169 (E): N 121.200 121.200 120.165 1.035 RESID 169 (E): HA 4.090 4.090 3.951 0.139 RESID 169 (E): C 180.500 180.500 179.451 1.049 RESID 169 (E): CA 59.500 59.500 59.101 0.399 RESID 169 (E): CB 29.700 29.700 28.981 0.719 RESID 169 (E): H 8.380 8.380 7.988 0.392 RESID 170 (R): N 120.800 120.800 119.613 1.187 RESID 170 (R): HA 4.010 4.010 4.190 -0.180 RESID 170 (R): C 178.100 178.100 178.855 -0.755 RESID 170 (R): CA 59.900 59.900 58.415 1.485 RESID 170 (R): CB 30.600 30.600 30.021 0.579 RESID 170 (R): H 8.670 8.670 8.062 0.608 RESID 171 (G): N 108.200 108.200 106.632 1.568 RESID 171 (G): C 176.600 176.600 176.536 0.064 RESID 171 (G): CA 47.800 47.800 46.834 0.966 RESID 171 (G): H 8.550 8.550 8.084 0.466 RESID 172 (E): N 121.900 121.900 121.702 0.198 RESID 172 (E): HA 4.110 4.110 4.209 -0.099 RESID 172 (E): C 179.300 179.300 178.675 0.625 RESID 172 (E): CA 59.300 59.300 58.498 0.802 RESID 172 (E): CB 29.300 29.300 29.113 0.187 RESID 172 (E): H 8.190 8.190 8.476 -0.286 RESID 173 (A): N 123.500 123.500 122.973 0.527 RESID 173 (A): HA 4.150 4.150 4.071 0.079 RESID 173 (A): C 181.500 181.500 179.397 2.103 RESID 173 (A): CA 55.000 55.000 54.874 0.126 RESID 173 (A): CB 17.100 17.100 18.054 -0.954 RESID 173 (A): H 7.800 7.800 7.523 0.277 RESID 174 (W): N 118.100 118.100 119.035 -0.935 RESID 174 (W): HA 4.540 4.540 4.252 0.288 RESID 174 (W): C 178.500 178.500 178.137 0.363 RESID 174 (W): CA 60.600 60.600 59.981 0.619 RESID 174 (W): CB 30.800 30.800 29.213 1.587 RESID 174 (W): H 8.400 8.400 7.738 0.662 RESID 175 (A): N 121.700 121.700 122.067 -0.367 RESID 175 (A): HA 3.920 3.920 3.784 0.136 RESID 175 (A): C 179.600 179.600 178.507 1.093 RESID 175 (A): CA 55.600 55.600 54.597 1.003 RESID 175 (A): CB 17.900 17.900 17.799 0.101 RESID 175 (A): H 8.800 8.800 7.956 0.844 RESID 176 (A): N 119.000 119.000 121.565 -2.565 RESID 176 (A): HA 4.190 4.190 3.982 0.208 RESID 176 (A): C 180.300 180.300 179.609 0.691 RESID 176 (A): CA 54.800 54.800 54.900 -0.100 RESID 176 (A): CB 17.900 17.900 18.197 -0.297 RESID 176 (A): H 7.860 7.860 7.506 0.354 RESID 177 (L): N 118.500 118.500 118.097 0.403 RESID 177 (L): HA 4.210 4.210 3.954 0.256 RESID 177 (L): C 179.400 179.400 179.232 0.168 RESID 177 (L): CA 57.600 57.600 57.663 -0.063 RESID 177 (L): CB 42.700 42.700 41.930 0.770 RESID 177 (L): H 7.460 7.460 7.640 -0.180 RESID 178 (V): N 118.500 118.500 118.868 -0.368 RESID 178 (V): HA 3.660 3.660 3.696 -0.036 RESID 178 (V): C 177.600 177.600 177.898 -0.298 RESID 178 (V): CA 66.000 66.000 65.254 0.746 RESID 178 (V): CB 32.400 32.400 31.861 0.539 RESID 178 (V): H 8.640 8.640 7.619 1.021 RESID 179 (H): N 116.000 116.000 119.457 -3.457 RESID 179 (H): HA 4.780 4.780 4.460 0.320 RESID 179 (H): C 175.300 175.300 176.896 -1.596 RESID 179 (H): CA 56.200 56.200 58.416 -2.216 RESID 179 (H): CB 28.500 28.500 29.818 -1.318 RESID 179 (H): H 8.150 8.150 7.963 0.187 RESID 180 (S): N 115.000 115.000 113.397 1.603 RESID 180 (S): HA 4.480 4.480 4.439 0.041 RESID 180 (S): C 175.100 175.100 175.225 -0.125 RESID 180 (S): CA 59.500 59.500 59.235 0.265 RESID 180 (S): CB 64.000 64.000 63.893 0.107 RESID 180 (S): H 7.820 7.820 7.814 0.006 RESID 181 (G): N 111.100 111.100 108.357 2.743 RESID 181 (G): C 173.400 173.400 173.587 -0.187 RESID 181 (G): CA 45.500 45.500 45.977 -0.477 RESID 181 (G): H 8.330 8.330 8.095 0.235 N HA C CA CB H RESID 3 (S): -3.747 -0.148 0.327 0.123 -0.756 0.078 RESID 4 (G): -1.071 ----- -0.087 0.459 ----- -0.273 RESID 5 (Q): 1.057 0.544 0.450 -0.320 3.626 0.336 RESID 6 (A): 0.915 0.017 1.019 0.826 0.718 0.169 RESID 7 (T): -0.491 -0.499 -0.855 0.787 0.817 0.433 RESID 8 (E): -0.554 -0.040 -1.175 0.029 0.316 0.597 RESID 9 (R): -3.301 0.229 -0.606 -1.560 0.726 -0.654 RESID 10 (A): -1.117 -0.030 -1.182 -0.319 0.735 0.567 RESID 11 (L): -1.837 0.304 2.122 -0.897 -1.594 -0.037 RESID 12 (G): 3.030 ----- 2.539 -0.363 ----- -0.210 RESID 13 (R): 1.122 0.405 -0.563 1.116 1.311 -0.227 RESID 14 (R): -0.369 -0.109 -0.597 -0.486 0.799 0.110 RESID 15 (T): 2.214 -0.327 -0.116 1.990 -1.176 0.526 RESID 16 (I): 3.128 0.083 ----- 2.009 -0.951 0.145 RESID 17 (P): ----- -0.040 1.134 1.810 -0.687 ----- RESID 18 (A): -4.549 -0.026 -0.523 0.051 -0.094 -0.273 RESID 19 (G): 1.583 ----- -0.161 -0.706 ----- 0.697 RESID 20 (E): -1.368 -0.074 0.075 0.171 -0.849 -0.136 RESID 21 (A): 1.351 -0.199 1.670 0.494 -0.536 0.046 RESID 22 (R): 3.057 0.181 -1.320 0.779 -2.362 -0.079 RESID 23 (S): -0.256 0.028 0.835 -1.569 1.024 -0.469 RESID 24 (I): -7.792 0.382 0.935 -2.357 1.116 -0.665 RESID 25 (I): -5.419 -0.139 -0.382 1.367 1.973 0.700 RESID 26 (I): -0.744 0.098 -0.134 -0.446 3.803 0.768 RESID 27 (R): -3.609 0.699 1.080 -1.057 -0.150 0.161 RESID 28 (Q): 4.163 -0.112 -0.699 -1.234 2.856 1.020 RESID 29 (R): -5.948 0.539 -0.014 0.886 2.404 0.428 RESID 30 (Y): -3.902 0.100 -0.170 -1.228 2.730 0.406 RESID 31 (D): 2.854 -0.349 -0.281 -0.450 -1.381 0.167 RESID 32 (A): -2.923 0.051 ----- -1.162 -0.481 -0.267 RESID 33 (P): ----- 0.185 0.749 -1.061 0.843 ----- RESID 34 (V): -0.944 0.394 0.020 -0.995 0.490 0.069 RESID 35 (D): -2.407 -0.025 0.052 -0.270 0.005 -0.285 RESID 36 (E): 1.121 0.038 -0.054 0.102 -0.142 -0.290 RESID 37 (V): 1.066 -0.260 -0.280 -0.068 -0.646 -0.318 RESID 38 (W): -1.412 -0.341 2.785 0.864 -0.305 0.348 RESID 39 (S): -0.023 -0.142 -0.700 0.713 -0.300 0.385 RESID 40 (A): -0.523 -0.355 -3.111 0.213 0.485 0.002 RESID 41 (C): -6.322 -0.221 -3.904 -0.106 2.762 -1.007 RESID 42 (T): -12.118 0.037 -1.060 -0.388 1.858 -0.600 RESID 43 (D): -1.565 0.166 ----- -1.474 -1.144 0.319 RESID 44 (P): ----- -0.134 -1.866 0.422 0.632 ----- RESID 45 (N): -2.124 0.108 -0.972 -0.601 0.585 -0.133 RESID 46 (R): -0.045 -0.097 -1.471 0.405 1.232 0.076 RESID 47 (I): 0.139 -0.535 0.556 -0.065 1.160 0.620 RESID 48 (N): -3.443 -0.746 -0.698 0.314 0.007 -0.481 RESID 49 (R): -2.137 -0.039 -1.408 -0.585 0.394 -0.015 RESID 50 (W): -2.611 0.051 -0.598 -0.782 0.267 -0.493 RESID 51 (F): 7.378 0.053 -0.854 -0.905 -3.883 0.257 RESID 52 (I): 6.018 -0.234 -2.346 0.119 2.862 -1.327 RESID 53 (E): -1.464 -0.351 ----- 0.546 1.407 -0.124 RESID 54 (P): ----- 0.201 -0.645 -0.270 -1.287 ----- RESID 55 (K): -2.612 0.201 0.996 -1.087 -0.317 -0.458 RESID 56 (G): -4.405 ----- -2.049 0.148 ----- 0.692 RESID 57 (D): 2.690 0.355 -1.996 -2.735 -0.709 -0.617 RESID 58 (L): 6.094 0.285 -2.791 -1.621 -2.179 0.322 RESID 59 (R): 3.912 0.057 ----- 0.693 -0.239 0.475 RESID 60 (E): 2.445 -0.080 -0.302 1.811 0.947 0.400 RESID 61 (G): 3.691 ----- 0.589 0.694 ----- 0.190 RESID 62 (G): 2.269 ----- 1.660 0.081 ----- 0.656 RESID 63 (N): 1.890 -0.150 -2.862 0.775 -0.603 0.561 RESID 64 (F): -1.561 0.577 0.498 -0.269 1.974 0.071 RESID 65 (A): -1.372 -0.147 0.890 1.100 0.680 -0.004 RESID 66 (L): -1.380 -0.012 -0.916 -1.017 -0.806 -0.324 RESID 67 (Q): 1.853 -0.191 0.015 1.238 -0.363 0.526 RESID 68 (G): -2.052 ----- 0.391 0.343 ----- 0.252 RESID 69 (N): 6.993 -0.250 0.299 -0.489 1.501 0.593 RESID 70 (A): 6.662 -0.387 -0.316 1.442 -2.846 1.059 RESID 71 (S): -3.325 -0.886 -2.756 -0.113 0.256 -0.096 RESID 72 (G): -7.279 ----- 0.131 0.764 ----- -0.956 RESID 73 (D): -1.276 -0.102 0.392 -0.510 -1.649 0.628 RESID 74 (I): -0.712 0.157 -0.942 1.415 -0.909 -0.493 RESID 75 (L): 0.533 0.074 1.123 -0.309 -0.321 0.146 RESID 76 (R): 1.804 0.338 1.944 0.056 1.943 0.034 RESID 77 (C): 8.255 -0.200 -1.982 -2.649 2.637 1.901 RESID 78 (E): 3.068 0.094 ----- -0.617 -1.961 0.350 RESID 79 (P): ----- -0.681 ----- -0.749 0.547 ----- RESID 80 (P): ----- -0.834 -5.097 2.263 -1.349 ----- RESID 81 (R): -5.686 0.608 -0.225 -1.117 3.575 0.090 RESID 82 (R): 5.829 0.240 -1.855 1.241 -1.028 -0.007 RESID 83 (L): 8.077 0.229 -0.256 -0.893 0.744 0.276 RESID 84 (T): 1.720 0.027 0.566 0.801 -1.317 0.325 RESID 85 (I): -0.073 0.525 1.298 0.067 -1.599 0.452 RESID 86 (S): 0.416 -0.218 -2.051 0.484 0.299 0.711 RESID 87 (W): -4.123 0.009 2.170 0.829 -1.348 -1.154 RESID 88 (V): 2.532 0.079 1.162 0.824 0.540 1.265 RESID 89 (Y): -0.214 -0.218 -1.794 0.214 3.664 0.794 RESID 90 (E): 1.260 0.232 0.525 0.112 1.318 -0.480 RESID 91 (G): 3.363 ----- 0.204 0.137 ----- 0.791 RESID 92 (K): -1.032 0.001 ----- -0.503 -0.346 0.535 RESID 93 (P): ----- 0.153 0.411 -0.041 -1.009 ----- RESID 94 (D): 4.009 0.139 0.308 1.055 -0.489 0.252 RESID 95 (S): -4.299 0.495 0.204 -0.324 0.535 0.640 RESID 96 (E): 0.154 0.296 -3.000 2.187 4.741 0.036 RESID 97 (V): 0.640 -0.003 -1.406 -0.636 0.462 0.270 RESID 98 (E): 3.017 0.031 -2.085 0.238 1.015 0.704 RESID 99 (L): 7.264 -0.103 0.878 -1.275 -0.427 0.460 RESID 100 (R): -0.879 0.291 1.175 0.247 1.496 1.206 RESID 101 (L): -4.942 0.220 1.812 -0.746 -0.453 0.729 RESID 102 (S): -2.937 0.108 0.127 0.312 -0.323 0.432 RESID 103 (E): -3.757 -0.166 0.286 1.527 0.398 0.486 RESID 104 (E): -0.257 -0.028 -0.852 0.569 3.354 0.137 RESID 105 (G): 3.949 ----- 0.009 1.295 ----- 0.981 RESID 106 (D): -0.853 0.073 0.424 0.129 -0.229 0.300 RESID 107 (G): 2.402 ----- 1.161 0.421 ----- 0.590 RESID 108 (T): 2.949 0.028 -0.197 1.563 1.953 0.419 RESID 109 (L): -2.121 -0.234 -1.118 0.374 0.436 0.831 RESID 110 (L): 1.904 -0.368 -0.929 0.992 1.303 0.530 RESID 111 (E): 1.177 0.977 -1.249 -0.423 1.386 0.411 RESID 112 (L): -0.741 0.107 -1.155 -0.387 0.413 0.360 RESID 113 (E): 0.811 0.613 -0.797 -1.552 1.919 0.555 RESID 114 (H): 2.323 0.787 0.779 -0.385 3.563 0.655 RESID 115 (A): -2.804 -0.106 -0.528 -0.260 2.236 0.931 RESID 116 (T): -2.409 0.054 -3.313 -1.299 -2.950 0.664 RESID 117 (T): -5.165 0.001 -0.377 -2.386 -0.254 -0.164 RESID 118 (S): 0.309 0.297 -0.138 -0.844 -1.448 0.237 RESID 119 (E): 1.544 -0.056 0.250 0.083 0.005 -0.228 RESID 120 (Q): -1.407 -0.022 -0.410 -0.259 -0.662 0.605 RESID 121 (M): -1.359 -0.027 -1.715 -1.320 -0.221 -0.093 RESID 122 (L): -1.498 -0.221 -2.151 0.417 0.247 -0.364 RESID 123 (V): -3.704 -0.283 -1.330 -0.272 0.290 -0.691 RESID 124 (E): -3.745 -0.074 1.841 -0.029 0.322 -0.579 RESID 125 (V): 0.141 0.007 0.054 -0.765 0.138 0.382 RESID 126 (G): 2.743 ----- -0.855 0.450 ----- -0.010 RESID 127 (V): -3.009 -0.348 1.265 1.112 0.934 0.349 RESID 128 (G): -1.142 ----- 2.021 0.173 ----- 0.513 RESID 129 (W): 1.637 0.238 0.794 0.705 0.285 0.932 RESID 130 (E): -1.324 -0.089 0.103 3.387 1.272 0.400 RESID 131 (M): -0.873 0.192 0.119 -1.241 -1.888 0.279 RESID 132 (A): -2.991 0.061 0.976 0.351 -0.673 0.017 RESID 133 (L): -0.191 -0.217 0.996 0.762 0.011 0.711 RESID 134 (D): 0.178 0.249 1.626 -0.012 -1.079 -0.196 RESID 135 (F): 1.537 0.206 -0.148 0.625 0.551 -0.438 RESID 136 (L): 2.438 -0.766 0.374 0.775 -2.159 -0.712 RESID 137 (G): -2.682 ----- -0.421 0.389 ----- 0.273 RESID 138 (M): -1.578 -0.313 -0.695 2.307 2.723 -0.644 RESID 139 (F): -1.672 0.121 1.538 -0.586 0.091 0.294 RESID 140 (I): 3.816 0.036 0.061 -0.678 -0.575 0.789 RESID 141 (R): -1.980 0.176 -0.392 -0.241 0.193 -0.065 RESID 142 (G): 1.560 ----- 0.529 1.082 ----- -0.604 RESID 143 (D): -5.118 -0.082 0.461 -0.007 1.740 0.340 RESID 144 (L): -4.250 0.012 ----- 0.197 -1.334 0.373 RESID 145 (P): ----- -0.242 0.227 1.206 -0.698 ----- RESID 146 (G): 0.649 ----- 0.051 0.297 ----- 0.056 RESID 147 (G): -1.747 ----- ----- 0.726 ----- 0.443 RESID 148 (P): ----- 0.045 -0.054 0.106 -0.118 ----- RESID 149 (V): -1.236 0.133 ----- -0.308 0.623 0.234 RESID 150 (P): ----- 0.119 0.134 -1.549 0.022 ----- RESID 151 (E): 4.332 -0.066 ----- 0.781 -0.059 0.843 RESID 152 (D): 0.319 0.315 1.932 -0.735 1.229 -0.085 RESID 153 (A): -1.349 -0.297 1.595 1.247 -1.273 -0.132 RESID 154 (A): -3.980 0.089 0.875 -0.022 0.968 -0.381 RESID 155 (E): -4.999 -0.274 -0.565 1.125 -1.517 0.120 RESID 156 (E): -4.267 0.243 -0.892 -2.297 0.608 -0.766 RESID 157 (F): 7.538 -0.266 -0.492 2.487 1.912 0.550 RESID 158 (E): 1.283 0.478 ----- -1.254 0.467 0.470 RESID 159 (P): ----- -0.103 0.481 -0.443 0.523 ----- RESID 160 (S): 2.934 -0.090 ----- 1.162 -1.034 0.820 RESID 161 (P): ----- 0.210 0.504 0.028 -0.321 ----- RESID 162 (E): -0.266 0.061 -0.308 -0.424 0.062 -0.048 RESID 163 (M): -0.065 -0.006 0.764 0.215 0.191 0.021 RESID 164 (M): 0.340 0.104 0.387 -0.158 0.142 0.209 RESID 165 (R): 1.272 0.043 0.077 0.621 0.228 0.306 RESID 166 (I): 1.573 0.241 0.330 -0.452 0.375 -0.290 RESID 167 (S): 1.038 0.107 0.965 0.478 -0.397 0.407 RESID 168 (Q): 2.569 0.121 0.363 0.573 -0.124 0.365 RESID 169 (E): 1.035 0.139 1.049 0.399 0.719 0.392 RESID 170 (R): 1.187 -0.180 -0.755 1.485 0.579 0.608 RESID 171 (G): 1.568 ----- 0.064 0.966 ----- 0.466 RESID 172 (E): 0.198 -0.099 0.625 0.802 0.187 -0.286 RESID 173 (A): 0.527 0.079 2.103 0.126 -0.954 0.277 RESID 174 (W): -0.935 0.288 0.363 0.619 1.587 0.662 RESID 175 (A): -0.367 0.136 1.093 1.003 0.101 0.844 RESID 176 (A): -2.565 0.208 0.691 -0.100 -0.297 0.354 RESID 177 (L): 0.403 0.256 0.168 -0.063 0.770 -0.180 RESID 178 (V): -0.368 -0.036 -0.298 0.746 0.539 1.021 RESID 179 (H): -3.457 0.320 -1.596 -2.216 -1.318 0.187 RESID 180 (S): 1.603 0.041 -0.125 0.265 0.107 0.006 RESID 181 (G): 2.743 ----- -0.187 -0.477 ----- 0.235 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 168 Average Difference: 0.131 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 199 Average Difference: -0.037 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 166 Average Difference: 0.116 +/- 1.263 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 180 Average Difference: -0.068 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 161 Average Difference: -0.274 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 168 Average Difference: -0.194 +/- 0.495 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 123.391 2.209 RESID 2 (A): HA 4.300 4.300 4.736 -0.436 RESID 2 (A): C 177.600 177.600 175.260 2.340 RESID 2 (A): CA 52.600 52.600 52.458 0.142 RESID 2 (A): CB 19.200 19.200 21.047 -1.847 RESID 2 (A): H 8.380 8.380 8.488 -0.108 RESID 3 (S): N 115.000 115.000 113.979 1.021 RESID 3 (S): HA 4.390 4.390 4.658 -0.268 RESID 3 (S): C 175.100 175.100 174.578 0.522 RESID 3 (S): CA 58.500 58.500 57.695 0.805 RESID 3 (S): CB 63.800 63.800 63.053 0.747 RESID 3 (S): H 8.250 8.250 8.336 -0.086 RESID 4 (G): N 110.700 110.700 111.656 -0.956 RESID 4 (G): C 174.000 174.000 173.685 0.315 RESID 4 (G): CA 45.400 45.400 44.754 0.646 RESID 4 (G): H 8.390 8.390 8.409 -0.019 RESID 5 (Q): N 120.100 120.100 121.191 -1.091 RESID 5 (Q): HA 4.310 4.310 4.367 -0.057 RESID 5 (Q): C 175.500 175.500 174.870 0.630 RESID 5 (Q): CA 55.600 55.600 54.561 1.039 RESID 5 (Q): CB 29.700 29.700 27.837 1.863 RESID 5 (Q): H 8.190 8.190 7.727 0.463 RESID 6 (A): N 126.000 126.000 127.593 -1.593 RESID 6 (A): HA 4.360 4.360 4.609 -0.249 RESID 6 (A): C 177.300 177.300 175.766 1.534 RESID 6 (A): CA 52.300 52.300 51.411 0.889 RESID 6 (A): CB 19.200 19.200 20.295 -1.095 RESID 6 (A): H 8.400 8.400 8.308 0.092 RESID 7 (T): N 119.200 119.200 117.243 1.957 RESID 7 (T): HA 4.370 4.370 4.679 -0.309 RESID 7 (T): C 173.600 173.600 174.036 -0.436 RESID 7 (T): CA 63.200 63.200 61.501 1.699 RESID 7 (T): CB 70.600 70.600 69.903 0.697 RESID 7 (T): H 8.180 8.180 8.004 0.176 RESID 8 (E): N 127.500 127.500 128.451 -0.951 RESID 8 (E): HA 4.540 4.540 4.629 -0.089 RESID 8 (E): C 174.200 174.200 175.020 -0.820 RESID 8 (E): CA 55.100 55.100 55.280 -0.180 RESID 8 (E): CB 31.900 31.900 31.337 0.563 RESID 8 (E): H 8.810 8.810 8.443 0.367 RESID 9 (R): N 122.100 122.100 124.690 -2.590 RESID 9 (R): HA 5.060 5.060 5.008 0.052 RESID 9 (R): C 175.000 175.000 175.976 -0.976 RESID 9 (R): CA 54.800 54.800 56.077 -1.277 RESID 9 (R): CB 31.600 31.600 30.907 0.693 RESID 9 (R): H 8.070 8.070 8.734 -0.664 RESID 10 (A): N 126.300 126.300 124.920 1.380 RESID 10 (A): HA 4.640 4.640 4.626 0.014 RESID 10 (A): C 173.800 173.800 174.871 -1.071 RESID 10 (A): CA 51.100 51.100 51.583 -0.483 RESID 10 (A): CB 22.800 22.800 21.796 1.004 RESID 10 (A): H 9.390 9.390 8.771 0.619 RESID 11 (L): N 117.500 117.500 119.917 -2.417 RESID 11 (L): HA 5.790 5.790 5.490 0.300 RESID 11 (L): C 178.100 178.100 175.555 2.545 RESID 11 (L): CA 53.100 53.100 53.740 -0.640 RESID 11 (L): CB 45.400 45.400 46.113 -0.713 RESID 11 (L): H 8.280 8.280 8.261 0.019 RESID 12 (G): N 113.400 113.400 109.901 3.499 RESID 12 (G): C 174.800 174.800 172.151 2.649 RESID 12 (G): CA 44.500 44.500 45.451 -0.951 RESID 12 (G): H 8.830 8.830 8.811 0.019 RESID 13 (R): N 119.600 119.600 120.564 -0.964 RESID 13 (R): HA 5.040 5.040 4.774 0.266 RESID 13 (R): C 174.900 174.900 174.779 0.121 RESID 13 (R): CA 55.800 55.800 55.638 0.162 RESID 13 (R): CB 33.600 33.600 32.877 0.723 RESID 13 (R): H 8.160 8.160 8.411 -0.251 RESID 14 (R): N 121.900 121.900 124.573 -2.673 RESID 14 (R): HA 4.530 4.530 4.557 -0.027 RESID 14 (R): C 174.000 174.000 174.327 -0.327 RESID 14 (R): CA 55.200 55.200 55.591 -0.391 RESID 14 (R): CB 34.700 34.700 33.049 1.651 RESID 14 (R): H 8.780 8.780 8.591 0.189 RESID 15 (T): N 121.700 121.700 122.578 -0.878 RESID 15 (T): HA 4.420 4.420 4.461 -0.041 RESID 15 (T): C 173.700 173.700 174.482 -0.782 RESID 15 (T): CA 63.600 63.600 63.054 0.546 RESID 15 (T): CB 68.600 68.600 69.386 -0.786 RESID 15 (T): H 8.800 8.800 8.388 0.412 RESID 16 (I): N 124.200 124.200 120.722 3.478 RESID 16 (I): HA 4.940 4.940 4.894 0.046 RESID 16 (I): CA 59.300 59.300 56.925 2.375 RESID 16 (I): CB 38.200 38.200 39.287 -1.087 RESID 16 (I): H 8.420 8.420 8.511 -0.091 RESID 17 (P): HA 4.180 4.180 4.240 -0.060 RESID 17 (P): C 178.100 178.100 176.902 1.198 RESID 17 (P): CA 67.200 67.200 65.523 1.677 RESID 17 (P): CB 30.700 30.700 31.357 -0.656 RESID 18 (A): N 114.800 114.800 118.838 -4.038 RESID 18 (A): HA 4.270 4.270 4.273 -0.003 RESID 18 (A): C 177.000 177.000 177.645 -0.645 RESID 18 (A): CA 53.100 53.100 53.053 0.047 RESID 18 (A): CB 19.500 19.500 19.584 -0.084 RESID 18 (A): H 8.060 8.060 8.120 -0.060 RESID 19 (G): N 107.100 107.100 105.685 1.415 RESID 19 (G): C 171.900 171.900 171.928 -0.028 RESID 19 (G): CA 44.000 44.000 44.858 -0.858 RESID 19 (G): H 8.140 8.140 7.414 0.726 RESID 20 (E): N 120.000 120.000 121.105 -1.105 RESID 20 (E): HA 4.320 4.320 4.423 -0.103 RESID 20 (E): C 175.600 175.600 174.890 0.710 RESID 20 (E): CA 57.300 57.300 56.305 0.995 RESID 20 (E): CB 29.100 29.100 30.509 -1.409 RESID 20 (E): H 8.380 8.380 8.524 -0.144 RESID 21 (A): N 129.500 129.500 126.131 3.369 RESID 21 (A): HA 4.610 4.610 4.746 -0.136 RESID 21 (A): C 177.200 177.200 175.761 1.439 RESID 21 (A): CA 51.200 51.200 50.810 0.390 RESID 21 (A): CB 22.500 22.500 22.679 -0.179 RESID 21 (A): H 8.660 8.660 8.258 0.402 RESID 22 (R): N 120.400 120.400 118.569 1.831 RESID 22 (R): HA 4.950 4.950 4.805 0.145 RESID 22 (R): C 173.400 173.400 175.713 -2.313 RESID 22 (R): CA 55.500 55.500 54.575 0.925 RESID 22 (R): CB 32.500 32.500 33.327 -0.827 RESID 22 (R): H 8.090 8.090 8.127 -0.037 RESID 23 (S): N 113.800 113.800 114.972 -1.172 RESID 23 (S): HA 5.560 5.560 5.387 0.173 RESID 23 (S): C 174.500 174.500 174.188 0.312 RESID 23 (S): CA 55.600 55.600 56.778 -1.177 RESID 23 (S): CB 67.300 67.300 65.719 1.581 RESID 23 (S): H 8.080 8.080 8.462 -0.382 RESID 24 (I): N 112.700 112.700 119.690 -6.990 RESID 24 (I): HA 4.950 4.950 4.656 0.294 RESID 24 (I): C 175.400 175.400 174.285 1.115 RESID 24 (I): CA 58.300 58.300 60.528 -2.228 RESID 24 (I): CB 39.900 39.900 38.976 0.924 RESID 24 (I): H 7.980 7.980 8.606 -0.626 RESID 25 (I): N 121.800 121.800 126.853 -5.053 RESID 25 (I): HA 4.960 4.960 5.146 -0.186 RESID 25 (I): C 174.800 174.800 175.125 -0.325 RESID 25 (I): CA 60.700 60.700 59.323 1.377 RESID 25 (I): CB 41.300 41.300 40.199 1.101 RESID 25 (I): H 8.960 8.960 8.288 0.672 RESID 26 (I): N 127.900 127.900 128.308 -0.408 RESID 26 (I): HA 4.770 4.770 4.546 0.224 RESID 26 (I): C 175.000 175.000 175.277 -0.277 RESID 26 (I): CA 59.900 59.900 60.528 -0.628 RESID 26 (I): CB 42.100 42.100 38.246 3.854 RESID 26 (I): H 9.210 9.210 8.351 0.859 RESID 27 (R): N 124.100 124.100 127.494 -3.394 RESID 27 (R): HA 5.850 5.850 5.277 0.573 RESID 27 (R): C 176.200 176.200 175.632 0.568 RESID 27 (R): CA 54.100 54.100 54.793 -0.693 RESID 27 (R): CB 32.900 32.900 32.990 -0.090 RESID 27 (R): H 8.670 8.670 8.887 -0.217 RESID 28 (Q): N 122.900 122.900 119.619 3.281 RESID 28 (Q): HA 4.710 4.710 4.901 -0.191 RESID 28 (Q): C 173.200 173.200 173.517 -0.317 RESID 28 (Q): CA 54.400 54.400 55.700 -1.300 RESID 28 (Q): CB 35.200 35.200 32.715 2.485 RESID 28 (Q): H 9.310 9.310 8.675 0.635 RESID 29 (R): N 121.400 121.400 128.560 -7.160 RESID 29 (R): HA 5.260 5.260 4.709 0.551 RESID 29 (R): C 175.400 175.400 175.028 0.372 RESID 29 (R): CA 55.100 55.100 55.438 -0.338 RESID 29 (R): CB 32.500 32.500 31.149 1.351 RESID 29 (R): H 8.510 8.510 8.072 0.438 RESID 30 (Y): N 120.000 120.000 127.095 -7.095 RESID 30 (Y): HA 4.600 4.600 4.561 0.039 RESID 30 (Y): C 175.600 175.600 175.602 -0.002 RESID 30 (Y): CA 56.900 56.900 57.753 -0.853 RESID 30 (Y): CB 42.700 42.700 40.725 1.975 RESID 30 (Y): H 9.140 9.140 8.854 0.286 RESID 31 (D): N 126.400 126.400 125.032 1.368 RESID 31 (D): HA 4.880 4.880 4.832 0.048 RESID 31 (D): C 174.500 174.500 174.499 0.001 RESID 31 (D): CA 53.200 53.200 53.867 -0.667 RESID 31 (D): CB 39.200 39.200 40.192 -0.992 RESID 31 (D): H 9.140 9.140 8.911 0.229 RESID 32 (A): N 123.100 123.100 122.683 0.417 RESID 32 (A): HA 4.690 4.690 4.670 0.020 RESID 32 (A): CA 50.100 50.100 50.617 -0.518 RESID 32 (A): CB 20.200 20.200 21.066 -0.866 RESID 32 (A): H 7.770 7.770 7.588 0.182 RESID 33 (P): HA 4.650 4.650 4.677 -0.027 RESID 33 (P): C 178.100 178.100 177.417 0.683 RESID 33 (P): CA 62.000 62.000 62.672 -0.672 RESID 33 (P): CB 33.000 33.000 32.565 0.435 RESID 34 (V): N 123.500 123.500 122.945 0.555 RESID 34 (V): HA 3.960 3.960 3.553 0.407 RESID 34 (V): C 177.500 177.500 177.302 0.198 RESID 34 (V): CA 66.000 66.000 66.945 -0.945 RESID 34 (V): CB 32.000 32.000 31.159 0.841 RESID 34 (V): H 8.570 8.570 8.269 0.301 RESID 35 (D): N 116.200 116.200 116.756 -0.556 RESID 35 (D): HA 4.290 4.290 4.321 -0.031 RESID 35 (D): C 178.800 178.800 178.609 0.191 RESID 35 (D): CA 57.500 57.500 57.272 0.229 RESID 35 (D): CB 40.400 40.400 39.972 0.428 RESID 35 (D): H 8.520 8.520 8.570 -0.050 RESID 36 (E): N 120.100 120.100 119.385 0.715 RESID 36 (E): HA 4.260 4.260 4.239 0.021 RESID 36 (E): C 179.000 179.000 178.802 0.198 RESID 36 (E): CA 58.400 58.400 58.175 0.225 RESID 36 (E): CB 29.700 29.700 29.672 0.028 RESID 36 (E): H 7.360 7.360 7.658 -0.298 RESID 37 (V): N 121.800 121.800 119.909 1.891 RESID 37 (V): HA 3.370 3.370 3.622 -0.252 RESID 37 (V): C 177.100 177.100 177.784 -0.684 RESID 37 (V): CA 66.900 66.900 66.046 0.854 RESID 37 (V): CB 31.000 31.000 31.418 -0.417 RESID 37 (V): H 7.680 7.680 7.646 0.034 RESID 38 (W): N 119.800 119.800 122.357 -2.557 RESID 38 (W): HA 3.990 3.990 4.419 -0.429 RESID 38 (W): C 180.700 180.700 177.334 3.366 RESID 38 (W): CA 60.900 60.900 60.507 0.393 RESID 38 (W): CB 29.300 29.300 30.036 -0.736 RESID 38 (W): H 9.160 9.160 8.860 0.300 RESID 39 (S): N 116.100 116.100 116.331 -0.231 RESID 39 (S): HA 4.010 4.010 4.152 -0.142 RESID 39 (S): C 175.700 175.700 176.514 -0.814 RESID 39 (S): CA 62.700 62.700 62.212 0.488 RESID 39 (S): CB 62.700 62.700 63.070 -0.370 RESID 39 (S): H 8.230 8.230 7.788 0.442 RESID 40 (A): N 122.300 122.300 123.824 -1.524 RESID 40 (A): HA 4.020 4.020 4.308 -0.288 RESID 40 (A): C 176.700 176.700 179.772 -3.072 RESID 40 (A): CA 55.200 55.200 55.166 0.034 RESID 40 (A): CB 18.800 18.800 18.268 0.532 RESID 40 (A): H 7.770 7.770 7.806 -0.036 RESID 41 (C): N 109.400 109.400 116.321 -6.921 RESID 41 (C): HA 4.510 4.510 4.425 0.085 RESID 41 (C): C 172.200 172.200 176.186 -3.986 RESID 41 (C): CA 61.100 61.100 62.080 -0.980 RESID 41 (C): CB 29.800 29.800 26.840 2.960 RESID 41 (C): H 7.080 7.080 8.102 -1.022 RESID 42 (T): N 100.100 100.100 111.884 -11.784 RESID 42 (T): HA 4.240 4.240 4.213 0.027 RESID 42 (T): C 173.500 173.500 174.648 -1.148 RESID 42 (T): CA 62.200 62.200 62.167 0.033 RESID 42 (T): CB 71.800 71.800 70.073 1.727 RESID 42 (T): H 6.800 6.800 7.420 -0.620 RESID 43 (D): N 123.000 123.000 124.981 -1.981 RESID 43 (D): HA 5.080 5.080 4.819 0.261 RESID 43 (D): CA 50.600 50.600 52.307 -1.707 RESID 43 (D): CB 42.000 42.000 43.158 -1.158 RESID 43 (D): H 8.040 8.040 7.946 0.094 RESID 44 (P): HA 3.960 3.960 4.233 -0.273 RESID 44 (P): C 176.300 176.300 178.122 -1.822 RESID 44 (P): CA 65.900 65.900 65.091 0.809 RESID 44 (P): CB 32.700 32.700 32.271 0.429 RESID 45 (N): N 112.700 112.700 116.824 -4.124 RESID 45 (N): HA 4.520 4.520 4.508 0.012 RESID 45 (N): C 175.900 175.900 176.547 -0.647 RESID 45 (N): CA 55.100 55.100 55.233 -0.133 RESID 45 (N): CB 38.900 38.900 37.898 1.002 RESID 45 (N): H 8.160 8.160 8.068 0.092 RESID 46 (R): N 117.700 117.700 117.877 -0.177 RESID 46 (R): HA 4.250 4.250 4.350 -0.100 RESID 46 (R): C 177.100 177.100 178.575 -1.475 RESID 46 (R): CA 58.400 58.400 56.745 1.655 RESID 46 (R): CB 31.800 31.800 30.400 1.400 RESID 46 (R): H 7.940 7.940 7.475 0.465 RESID 47 (I): N 120.100 120.100 121.287 -1.187 RESID 47 (I): HA 3.420 3.420 3.914 -0.494 RESID 47 (I): C 177.400 177.400 176.544 0.856 RESID 47 (I): CA 64.400 64.400 64.853 -0.453 RESID 47 (I): CB 39.500 39.500 37.857 1.643 RESID 47 (I): H 8.610 8.610 7.893 0.717 RESID 48 (N): N 112.100 112.100 115.398 -3.298 RESID 48 (N): HA 3.780 3.780 4.620 -0.840 RESID 48 (N): C 175.300 175.300 176.033 -0.733 RESID 48 (N): CA 54.400 54.400 53.780 0.620 RESID 48 (N): CB 38.200 38.200 37.719 0.480 RESID 48 (N): H 7.440 7.440 7.902 -0.462 RESID 49 (R): N 115.600 115.600 118.363 -2.763 RESID 49 (R): HA 4.120 4.120 4.320 -0.200 RESID 49 (R): C 174.700 174.700 176.021 -1.321 RESID 49 (R): CA 55.900 55.900 56.417 -0.517 RESID 49 (R): CB 29.900 29.900 30.577 -0.677 RESID 49 (R): H 7.370 7.370 7.419 -0.049 RESID 50 (W): N 112.500 112.500 115.109 -2.609 RESID 50 (W): HA 4.860 4.860 4.915 -0.055 RESID 50 (W): C 173.400 173.400 173.928 -0.528 RESID 50 (W): CA 55.800 55.800 56.493 -0.693 RESID 50 (W): CB 31.500 31.500 31.179 0.321 RESID 50 (W): H 6.860 6.860 7.516 -0.656 RESID 51 (F): N 126.400 126.400 119.436 6.964 RESID 51 (F): HA 4.690 4.690 4.752 -0.062 RESID 51 (F): C 173.000 173.000 173.919 -0.919 RESID 51 (F): CA 55.000 55.000 55.351 -0.351 RESID 51 (F): CB 37.600 37.600 41.292 -3.692 RESID 51 (F): H 7.830 7.830 7.650 0.180 RESID 52 (I): N 126.800 126.800 121.473 5.327 RESID 52 (I): HA 3.760 3.760 3.979 -0.219 RESID 52 (I): C 172.600 172.600 175.012 -2.412 RESID 52 (I): CA 59.900 59.900 60.659 -0.759 RESID 52 (I): CB 41.600 41.600 38.430 3.170 RESID 52 (I): H 6.010 6.010 7.077 -1.067 RESID 53 (E): N 124.400 124.400 122.704 1.696 RESID 53 (E): HA 3.850 3.850 4.140 -0.290 RESID 53 (E): CA 54.800 54.800 54.342 0.458 RESID 53 (E): CB 31.700 31.700 28.983 2.717 RESID 53 (E): H 8.280 8.280 8.211 0.069 RESID 54 (P): HA 4.920 4.920 5.029 -0.109 RESID 54 (P): C 175.500 175.500 176.220 -0.720 RESID 54 (P): CA 62.000 62.000 61.728 0.272 RESID 54 (P): CB 31.800 31.800 32.806 -1.006 RESID 55 (K): N 120.200 120.200 125.738 -5.538 RESID 55 (K): HA 4.780 4.780 4.673 0.107 RESID 55 (K): C 176.000 176.000 175.709 0.291 RESID 55 (K): CA 54.200 54.200 55.174 -0.974 RESID 55 (K): CB 35.300 35.300 34.155 1.145 RESID 55 (K): H 8.370 8.370 8.730 -0.360 RESID 56 (G): N 109.400 109.400 111.467 -2.067 RESID 56 (G): C 171.400 171.400 173.381 -1.981 RESID 56 (G): CA 45.400 45.400 45.534 -0.134 RESID 56 (G): H 8.640 8.640 8.012 0.628 RESID 57 (D): N 123.800 123.800 120.654 3.146 RESID 57 (D): HA 4.900 4.900 4.599 0.301 RESID 57 (D): C 175.600 175.600 177.398 -1.798 RESID 57 (D): CA 52.400 52.400 55.058 -2.658 RESID 57 (D): CB 40.700 40.700 41.582 -0.882 RESID 57 (D): H 7.790 7.790 8.509 -0.719 RESID 58 (L): N 122.800 122.800 115.339 7.461 RESID 58 (L): HA 4.270 4.270 3.969 0.301 RESID 58 (L): C 173.700 173.700 176.502 -2.802 RESID 58 (L): CA 54.500 54.500 56.325 -1.825 RESID 58 (L): CB 38.300 38.300 40.852 -2.552 RESID 58 (L): H 8.330 8.330 8.108 0.222 RESID 59 (R): N 121.800 121.800 117.826 3.974 RESID 59 (R): HA 4.710 4.710 4.607 0.103 RESID 59 (R): CA 54.100 54.100 54.249 -0.149 RESID 59 (R): CB 31.800 31.800 32.109 -0.309 RESID 59 (R): H 8.120 8.120 7.635 0.485 RESID 60 (E): N 122.800 122.800 120.951 1.849 RESID 60 (E): HA 3.870 3.870 3.908 -0.038 RESID 60 (E): C 177.200 177.200 177.683 -0.483 RESID 60 (E): CA 60.000 60.000 58.512 1.488 RESID 60 (E): CB 30.200 30.200 29.803 0.397 RESID 60 (E): H 9.130 9.130 8.516 0.614 RESID 61 (G): N 117.100 117.100 114.838 2.262 RESID 61 (G): C 174.900 174.900 174.163 0.737 RESID 61 (G): CA 45.600 45.600 44.865 0.735 RESID 61 (G): H 8.710 8.710 8.605 0.105 RESID 62 (G): N 110.300 110.300 109.358 0.942 RESID 62 (G): C 174.200 174.200 172.530 1.670 RESID 62 (G): CA 43.400 43.400 44.005 -0.605 RESID 62 (G): H 8.760 8.760 8.285 0.475 RESID 63 (N): N 117.800 117.800 116.249 1.551 RESID 63 (N): HA 5.490 5.490 5.457 0.033 RESID 63 (N): C 171.400 171.400 173.621 -2.221 RESID 63 (N): CA 52.900 52.900 52.217 0.683 RESID 63 (N): CB 41.500 41.500 41.847 -0.347 RESID 63 (N): H 8.890 8.890 8.201 0.689 RESID 64 (F): N 113.500 113.500 114.118 -0.618 RESID 64 (F): HA 5.500 5.500 4.970 0.530 RESID 64 (F): C 173.200 173.200 172.567 0.633 RESID 64 (F): CA 55.900 55.900 56.120 -0.220 RESID 64 (F): CB 44.600 44.600 42.123 2.477 RESID 64 (F): H 8.700 8.700 8.723 -0.024 RESID 65 (A): N 122.200 122.200 124.478 -2.278 RESID 65 (A): HA 4.350 4.350 4.546 -0.196 RESID 65 (A): C 176.000 176.000 175.032 0.968 RESID 65 (A): CA 52.500 52.500 50.575 1.925 RESID 65 (A): CB 21.800 21.800 21.310 0.490 RESID 65 (A): H 8.690 8.690 8.675 0.015 RESID 66 (L): N 123.800 123.800 125.412 -1.612 RESID 66 (L): HA 4.520 4.520 4.811 -0.291 RESID 66 (L): C 175.800 175.800 176.657 -0.857 RESID 66 (L): CA 52.500 52.500 53.117 -0.617 RESID 66 (L): CB 42.400 42.400 43.078 -0.678 RESID 66 (L): H 8.350 8.350 8.251 0.099 RESID 67 (Q): N 127.400 127.400 125.999 1.401 RESID 67 (Q): HA 3.900 3.900 4.130 -0.230 RESID 67 (Q): C 176.600 176.600 176.738 -0.138 RESID 67 (Q): CA 57.800 57.800 56.584 1.216 RESID 67 (Q): CB 28.000 28.000 28.513 -0.513 RESID 67 (Q): H 8.590 8.590 8.119 0.471 RESID 68 (G): N 114.800 114.800 112.847 1.953 RESID 68 (G): C 173.700 173.700 173.225 0.475 RESID 68 (G): CA 45.700 45.700 45.280 0.420 RESID 68 (G): H 8.920 8.920 8.625 0.295 RESID 69 (N): N 124.000 124.000 118.085 5.915 RESID 69 (N): HA 4.600 4.600 4.742 -0.142 RESID 69 (N): C 173.300 173.300 172.405 0.895 RESID 69 (N): CA 52.900 52.900 53.028 -0.128 RESID 69 (N): CB 41.600 41.600 39.555 2.045 RESID 69 (N): H 8.360 8.360 7.735 0.625 RESID 70 (A): N 127.200 127.200 120.425 6.775 RESID 70 (A): HA 4.170 4.170 4.355 -0.185 RESID 70 (A): C 174.500 174.500 174.600 -0.100 RESID 70 (A): CA 52.500 52.500 51.349 1.151 RESID 70 (A): CB 18.600 18.600 21.194 -2.594 RESID 70 (A): H 8.930 8.930 7.486 1.444 RESID 71 (S): N 111.000 111.000 114.606 -3.606 RESID 71 (S): HA 4.170 4.170 4.962 -0.792 RESID 71 (S): C 170.900 170.900 173.365 -2.465 RESID 71 (S): CA 56.300 56.300 56.189 0.111 RESID 71 (S): CB 66.600 66.600 66.096 0.504 RESID 71 (S): H 7.980 7.980 8.068 -0.088 RESID 72 (G): N 102.700 102.700 108.489 -5.789 RESID 72 (G): C 171.700 171.700 171.800 -0.100 RESID 72 (G): CA 46.200 46.200 44.731 1.469 RESID 72 (G): H 6.940 6.940 7.489 -0.549 RESID 73 (D): N 117.900 117.900 119.113 -1.213 RESID 73 (D): HA 5.430 5.430 5.427 0.003 RESID 73 (D): C 176.100 176.100 176.085 0.015 RESID 73 (D): CA 52.700 52.700 53.715 -1.015 RESID 73 (D): CB 43.600 43.600 44.233 -0.633 RESID 73 (D): H 8.770 8.770 7.978 0.792 RESID 74 (I): N 120.200 120.200 120.289 -0.089 RESID 74 (I): HA 4.530 4.530 4.436 0.094 RESID 74 (I): C 175.600 175.600 176.740 -1.140 RESID 74 (I): CA 61.700 61.700 59.248 2.452 RESID 74 (I): CB 36.700 36.700 36.670 0.030 RESID 74 (I): H 8.060 8.060 8.298 -0.238 RESID 75 (L): N 130.400 130.400 129.620 0.780 RESID 75 (L): HA 4.330 4.330 4.389 -0.059 RESID 75 (L): C 178.100 178.100 177.306 0.794 RESID 75 (L): CA 57.000 57.000 57.114 -0.114 RESID 75 (L): CB 42.000 42.000 42.871 -0.871 RESID 75 (L): H 8.710 8.710 8.439 0.271 RESID 76 (R): N 115.700 115.700 117.896 -2.196 RESID 76 (R): HA 4.840 4.840 4.908 -0.068 RESID 76 (R): C 174.900 174.900 173.904 0.996 RESID 76 (R): CA 54.700 54.700 55.155 -0.455 RESID 76 (R): CB 33.900 33.900 33.274 0.626 RESID 76 (R): H 8.130 8.130 8.046 0.084 RESID 77 (C): N 127.100 127.100 124.552 2.548 RESID 77 (C): HA 5.130 5.130 5.461 -0.331 RESID 77 (C): C 171.700 171.700 174.199 -2.499 RESID 77 (C): CA 54.600 54.600 56.672 -2.072 RESID 77 (C): CB 33.000 33.000 29.561 3.439 RESID 77 (C): H 10.630 10.630 9.003 1.627 RESID 78 (E): N 128.200 128.200 126.275 1.925 RESID 78 (E): HA 4.950 4.950 4.802 0.148 RESID 78 (E): CA 52.100 52.100 53.413 -1.313 RESID 78 (E): CB 30.500 30.500 31.236 -0.736 RESID 78 (E): H 9.460 9.460 8.429 1.031 RESID 79 (P): HA 2.780 2.780 3.199 -0.419 RESID 79 (P): CA 60.500 60.500 61.101 -0.601 RESID 79 (P): CB 31.600 31.600 31.194 0.406 RESID 80 (P): HA 2.250 2.250 3.176 -0.926 RESID 80 (P): C 171.400 171.400 176.089 -4.689 RESID 80 (P): CA 63.700 63.700 61.535 2.165 RESID 80 (P): CB 30.500 30.500 32.256 -1.756 RESID 81 (R): N 113.700 113.700 118.690 -4.990 RESID 81 (R): HA 4.700 4.700 4.050 0.650 RESID 81 (R): C 176.500 176.500 176.251 0.249 RESID 81 (R): CA 57.400 57.400 57.733 -0.333 RESID 81 (R): CB 34.200 34.200 30.790 3.410 RESID 81 (R): H 7.640 7.640 7.632 0.008 RESID 82 (R): N 121.000 121.000 113.240 7.760 RESID 82 (R): HA 5.700 5.700 4.691 1.009 RESID 82 (R): C 172.700 172.700 173.272 -0.572 RESID 82 (R): CA 55.900 55.900 55.554 0.346 RESID 82 (R): CB 34.100 34.100 33.189 0.911 RESID 82 (R): H 7.710 7.710 7.684 0.026 RESID 83 (L): N 130.800 130.800 122.502 8.298 RESID 83 (L): HA 5.250 5.250 5.142 0.108 RESID 83 (L): C 174.000 174.000 175.615 -1.615 RESID 83 (L): CA 53.700 53.700 53.675 0.025 RESID 83 (L): CB 47.100 47.100 45.760 1.340 RESID 83 (L): H 9.080 9.080 8.472 0.609 RESID 84 (T): N 124.200 124.200 122.448 1.752 RESID 84 (T): HA 5.340 5.340 4.979 0.361 RESID 84 (T): C 174.100 174.100 172.947 1.153 RESID 84 (T): CA 62.700 62.700 61.840 0.860 RESID 84 (T): CB 69.600 69.600 70.834 -1.234 RESID 84 (T): H 9.310 9.310 8.711 0.599 RESID 85 (I): N 121.600 121.600 122.002 -0.402 RESID 85 (I): HA 5.630 5.630 4.824 0.806 RESID 85 (I): C 175.000 175.000 173.194 1.806 RESID 85 (I): CA 59.300 59.300 59.086 0.214 RESID 85 (I): CB 40.900 40.900 41.706 -0.805 RESID 85 (I): H 9.700 9.700 9.247 0.453 RESID 86 (S): N 117.900 117.900 117.617 0.283 RESID 86 (S): HA 5.270 5.270 4.823 0.447 RESID 86 (S): C 172.200 172.200 173.813 -1.613 RESID 86 (S): CA 57.600 57.600 58.077 -0.477 RESID 86 (S): CB 65.700 65.700 64.779 0.921 RESID 86 (S): H 9.290 9.290 8.702 0.588 RESID 87 (W): N 120.000 120.000 130.212 -10.212 RESID 87 (W): HA 5.130 5.130 5.182 -0.052 RESID 87 (W): C 175.500 175.500 173.580 1.920 RESID 87 (W): CA 57.900 57.900 56.155 1.745 RESID 87 (W): CB 31.500 31.500 31.404 0.096 RESID 87 (W): H 7.790 7.790 8.775 -0.985 RESID 88 (V): N 132.200 132.200 129.956 2.244 RESID 88 (V): HA 4.460 4.460 4.166 0.294 RESID 88 (V): C 175.100 175.100 174.877 0.223 RESID 88 (V): CA 62.000 62.000 61.581 0.419 RESID 88 (V): CB 32.500 32.500 31.400 1.100 RESID 88 (V): H 9.620 9.620 8.394 1.226 RESID 89 (Y): N 130.300 130.300 128.376 1.924 RESID 89 (Y): HA 4.440 4.440 4.285 0.155 RESID 89 (Y): C 173.900 173.900 176.701 -2.801 RESID 89 (Y): CA 56.800 56.800 58.773 -1.973 RESID 89 (Y): CB 42.100 42.100 40.105 1.995 RESID 89 (Y): H 9.670 9.670 8.523 1.147 RESID 90 (E): N 127.100 127.100 121.558 5.542 RESID 90 (E): HA 3.940 3.940 4.069 -0.129 RESID 90 (E): C 176.700 176.700 176.053 0.647 RESID 90 (E): CA 58.300 58.300 57.394 0.906 RESID 90 (E): CB 29.200 29.200 29.140 0.060 RESID 90 (E): H 8.080 8.080 8.113 -0.033 RESID 91 (G): N 113.100 113.100 107.390 5.710 RESID 91 (G): C 173.900 173.900 173.492 0.408 RESID 91 (G): CA 45.200 45.200 45.124 0.076 RESID 91 (G): H 8.850 8.850 8.184 0.666 RESID 92 (K): N 120.100 120.100 121.932 -1.832 RESID 92 (K): HA 4.990 4.990 4.958 0.032 RESID 92 (K): CA 52.500 52.500 52.983 -0.483 RESID 92 (K): CB 33.200 33.200 34.335 -1.135 RESID 92 (K): H 8.270 8.270 7.962 0.308 RESID 93 (P): HA 4.620 4.620 4.601 0.019 RESID 93 (P): C 176.700 176.700 175.977 0.723 RESID 93 (P): CA 62.400 62.400 62.380 0.020 RESID 93 (P): CB 31.400 31.400 31.108 0.292 RESID 94 (D): N 124.500 124.500 119.314 5.186 RESID 94 (D): HA 4.860 4.860 4.244 0.616 RESID 94 (D): C 177.100 177.100 174.757 2.343 RESID 94 (D): CA 55.900 55.900 55.928 -0.028 RESID 94 (D): CB 40.500 40.500 41.105 -0.605 RESID 94 (D): H 8.850 8.850 8.108 0.742 RESID 95 (S): N 118.600 118.600 115.960 2.640 RESID 95 (S): HA 5.280 5.280 5.099 0.181 RESID 95 (S): C 173.700 173.700 172.907 0.793 RESID 95 (S): CA 57.900 57.900 57.674 0.226 RESID 95 (S): CB 65.600 65.600 66.597 -0.997 RESID 95 (S): H 9.260 9.260 8.445 0.815 RESID 96 (E): N 124.100 124.100 127.556 -3.456 RESID 96 (E): HA 5.180 5.180 4.551 0.629 RESID 96 (E): C 172.400 172.400 175.171 -2.771 RESID 96 (E): CA 57.200 57.200 55.178 2.022 RESID 96 (E): CB 36.100 36.100 30.454 5.646 RESID 96 (E): H 8.620 8.620 8.543 0.077 RESID 97 (V): N 128.100 128.100 127.737 0.363 RESID 97 (V): HA 4.770 4.770 4.857 -0.087 RESID 97 (V): C 173.100 173.100 174.355 -1.255 RESID 97 (V): CA 60.100 60.100 60.461 -0.361 RESID 97 (V): CB 34.200 34.200 33.854 0.346 RESID 97 (V): H 9.180 9.180 8.122 1.058 RESID 98 (E): N 126.200 126.200 124.269 1.931 RESID 98 (E): HA 5.580 5.580 4.692 0.888 RESID 98 (E): C 172.100 172.100 173.673 -1.573 RESID 98 (E): CA 54.200 54.200 54.736 -0.536 RESID 98 (E): CB 35.200 35.200 33.610 1.590 RESID 98 (E): H 9.300 9.300 8.519 0.781 RESID 99 (L): N 128.600 128.600 122.797 5.803 RESID 99 (L): HA 5.080 5.080 5.045 0.035 RESID 99 (L): C 175.100 175.100 175.494 -0.394 RESID 99 (L): CA 52.700 52.700 53.347 -0.647 RESID 99 (L): CB 46.400 46.400 46.208 0.192 RESID 99 (L): H 9.330 9.330 8.421 0.909 RESID 100 (R): N 124.700 124.700 124.352 0.348 RESID 100 (R): HA 5.390 5.390 4.688 0.702 RESID 100 (R): C 175.400 175.400 174.022 1.378 RESID 100 (R): CA 54.600 54.600 54.928 -0.328 RESID 100 (R): CB 34.100 34.100 32.583 1.517 RESID 100 (R): H 9.430 9.430 8.444 0.986 RESID 101 (L): N 122.900 122.900 128.706 -5.806 RESID 101 (L): HA 5.620 5.620 5.571 0.049 RESID 101 (L): C 177.100 177.100 175.251 1.849 RESID 101 (L): CA 53.000 53.000 53.864 -0.863 RESID 101 (L): CB 44.900 44.900 44.984 -0.084 RESID 101 (L): H 9.120 9.120 8.315 0.805 RESID 102 (S): N 113.800 113.800 117.280 -3.480 RESID 102 (S): HA 4.690 4.690 4.737 -0.047 RESID 102 (S): C 172.700 172.700 173.358 -0.658 RESID 102 (S): CA 57.000 57.000 56.939 0.061 RESID 102 (S): CB 65.700 65.700 65.943 -0.243 RESID 102 (S): H 8.770 8.770 8.445 0.325 RESID 103 (E): N 123.400 123.400 125.737 -2.337 RESID 103 (E): HA 4.440 4.440 4.423 0.017 RESID 103 (E): C 176.600 176.600 176.007 0.593 RESID 103 (E): CA 57.500 57.500 57.408 0.092 RESID 103 (E): CB 30.200 30.200 29.649 0.551 RESID 103 (E): H 9.200 9.200 8.723 0.477 RESID 104 (E): N 126.500 126.500 124.640 1.860 RESID 104 (E): HA 4.450 4.450 4.489 -0.039 RESID 104 (E): C 175.600 175.600 176.029 -0.429 RESID 104 (E): CA 55.700 55.700 55.407 0.292 RESID 104 (E): CB 31.300 31.300 31.199 0.101 RESID 104 (E): H 8.110 8.110 8.231 -0.121 RESID 105 (G): N 118.000 118.000 116.473 1.527 RESID 105 (G): C 174.700 174.700 174.419 0.281 RESID 105 (G): CA 47.100 47.100 45.853 1.247 RESID 105 (G): H 9.030 9.030 8.551 0.479 RESID 106 (D): N 126.200 126.200 125.158 1.042 RESID 106 (D): HA 4.750 4.750 4.589 0.161 RESID 106 (D): C 175.600 175.600 177.009 -1.409 RESID 106 (D): CA 54.300 54.300 55.042 -0.742 RESID 106 (D): CB 40.800 40.800 41.064 -0.264 RESID 106 (D): H 8.800 8.800 8.727 0.073 RESID 107 (G): N 109.500 109.500 105.517 3.983 RESID 107 (G): C 174.400 174.400 173.356 1.044 RESID 107 (G): CA 44.800 44.800 44.490 0.310 RESID 107 (G): H 8.040 8.040 7.563 0.477 RESID 108 (T): N 120.400 120.400 115.464 4.936 RESID 108 (T): HA 4.970 4.970 4.849 0.121 RESID 108 (T): C 173.000 173.000 172.815 0.185 RESID 108 (T): CA 63.500 63.500 62.239 1.261 RESID 108 (T): CB 73.000 73.000 72.592 0.408 RESID 108 (T): H 9.010 9.010 8.194 0.816 RESID 109 (L): N 129.000 129.000 126.222 2.778 RESID 109 (L): HA 4.790 4.790 4.982 -0.192 RESID 109 (L): C 173.500 173.500 174.275 -0.775 RESID 109 (L): CA 54.300 54.300 53.508 0.792 RESID 109 (L): CB 42.900 42.900 45.079 -2.179 RESID 109 (L): H 9.410 9.410 8.859 0.551 RESID 110 (L): N 132.200 132.200 128.967 3.233 RESID 110 (L): HA 4.820 4.820 5.268 -0.448 RESID 110 (L): C 174.100 174.100 175.095 -0.995 RESID 110 (L): CA 54.900 54.900 53.817 1.083 RESID 110 (L): CB 45.300 45.300 44.564 0.736 RESID 110 (L): H 9.430 9.430 8.994 0.436 RESID 111 (E): N 125.800 125.800 125.500 0.300 RESID 111 (E): HA 5.530 5.530 4.690 0.840 RESID 111 (E): C 173.500 173.500 174.524 -1.024 RESID 111 (E): CA 54.500 54.500 55.090 -0.591 RESID 111 (E): CB 33.100 33.100 32.115 0.985 RESID 111 (E): H 8.970 8.970 8.779 0.191 RESID 112 (L): N 127.300 127.300 127.157 0.143 RESID 112 (L): HA 5.030 5.030 4.883 0.147 RESID 112 (L): C 173.700 173.700 174.548 -0.848 RESID 112 (L): CA 53.200 53.200 53.441 -0.241 RESID 112 (L): CB 45.400 45.400 45.558 -0.158 RESID 112 (L): H 8.950 8.950 8.664 0.286 RESID 113 (E): N 127.900 127.900 125.152 2.748 RESID 113 (E): HA 5.750 5.750 5.395 0.355 RESID 113 (E): C 174.200 174.200 174.485 -0.285 RESID 113 (E): CA 52.900 52.900 54.022 -1.122 RESID 113 (E): CB 33.300 33.300 33.551 -0.251 RESID 113 (E): H 9.350 9.350 8.727 0.623 RESID 114 (H): N 128.200 128.200 125.765 2.435 RESID 114 (H): HA 5.240 5.240 5.098 0.142 RESID 114 (H): C 173.900 173.900 172.686 1.214 RESID 114 (H): CA 54.300 54.300 55.018 -0.718 RESID 114 (H): CB 34.600 34.600 33.372 1.228 RESID 114 (H): H 8.770 8.770 8.366 0.404 RESID 115 (A): N 128.600 128.600 130.977 -2.377 RESID 115 (A): HA 5.150 5.150 5.610 -0.460 RESID 115 (A): C 175.400 175.400 175.591 -0.191 RESID 115 (A): CA 50.100 50.100 50.640 -0.540 RESID 115 (A): CB 22.500 22.500 21.728 0.772 RESID 115 (A): H 9.360 9.360 8.471 0.889 RESID 116 (T): N 115.800 115.800 118.949 -3.149 RESID 116 (T): HA 4.960 4.960 4.838 0.122 RESID 116 (T): C 172.200 172.200 175.550 -3.350 RESID 116 (T): CA 58.800 58.800 59.393 -0.593 RESID 116 (T): CB 69.200 69.200 70.788 -1.588 RESID 116 (T): H 8.760 8.760 8.112 0.648 RESID 117 (T): N 116.000 116.000 114.965 1.035 RESID 117 (T): HA 4.390 4.390 4.250 0.140 RESID 117 (T): C 174.400 174.400 175.409 -1.009 RESID 117 (T): CA 62.900 62.900 63.847 -0.947 RESID 117 (T): CB 68.800 68.800 69.080 -0.280 RESID 117 (T): H 8.460 8.460 8.850 -0.390 RESID 118 (S): N 116.400 116.400 117.311 -0.911 RESID 118 (S): HA 4.890 4.890 4.477 0.413 RESID 118 (S): C 174.700 174.700 175.171 -0.471 RESID 118 (S): CA 55.400 55.400 56.924 -1.524 RESID 118 (S): CB 63.000 63.000 63.745 -0.745 RESID 118 (S): H 7.730 7.730 7.543 0.187 RESID 119 (E): N 130.300 130.300 128.426 1.874 RESID 119 (E): HA 3.940 3.940 3.950 -0.010 RESID 119 (E): C 178.400 178.400 178.502 -0.102 RESID 119 (E): CA 59.900 59.900 59.776 0.124 RESID 119 (E): CB 29.700 29.700 29.586 0.114 RESID 119 (E): H 9.000 9.000 9.015 -0.015 RESID 120 (Q): N 117.300 117.300 118.212 -0.912 RESID 120 (Q): HA 4.120 4.120 4.032 0.088 RESID 120 (Q): C 177.900 177.900 178.421 -0.521 RESID 120 (Q): CA 58.400 58.400 58.321 0.079 RESID 120 (Q): CB 28.000 28.000 28.441 -0.441 RESID 120 (Q): H 8.410 8.410 8.042 0.368 RESID 121 (M): N 118.300 118.300 119.785 -1.485 RESID 121 (M): HA 4.240 4.240 4.015 0.225 RESID 121 (M): C 176.400 176.400 177.780 -1.380 RESID 121 (M): CA 57.300 57.300 57.719 -0.419 RESID 121 (M): CB 32.400 32.400 32.243 0.157 RESID 121 (M): H 7.640 7.640 7.572 0.068 RESID 122 (L): N 118.700 118.700 119.130 -0.430 RESID 122 (L): HA 3.630 3.630 3.731 -0.101 RESID 122 (L): C 177.100 177.100 179.506 -2.406 RESID 122 (L): CA 58.300 58.300 57.895 0.405 RESID 122 (L): CB 41.900 41.900 41.571 0.329 RESID 122 (L): H 7.470 7.470 7.909 -0.439 RESID 123 (V): N 114.600 114.600 117.688 -3.088 RESID 123 (V): HA 3.360 3.360 3.617 -0.257 RESID 123 (V): C 176.700 176.700 178.035 -1.335 RESID 123 (V): CA 66.600 66.600 66.546 0.054 RESID 123 (V): CB 31.800 31.800 31.708 0.092 RESID 123 (V): H 7.040 7.040 7.884 -0.844 RESID 124 (E): N 116.700 116.700 120.413 -3.713 RESID 124 (E): HA 3.900 3.900 3.966 -0.066 RESID 124 (E): C 180.700 180.700 178.829 1.871 RESID 124 (E): CA 59.300 59.300 59.159 0.141 RESID 124 (E): CB 29.900 29.900 29.385 0.515 RESID 124 (E): H 7.200 7.200 7.667 -0.467 RESID 125 (V): N 114.700 114.700 115.261 -0.561 RESID 125 (V): HA 3.930 3.930 3.762 0.168 RESID 125 (V): C 177.900 177.900 177.950 -0.050 RESID 125 (V): CA 63.800 63.800 65.274 -1.474 RESID 125 (V): CB 30.400 30.400 30.087 0.313 RESID 125 (V): H 8.620 8.620 8.326 0.294 RESID 126 (G): N 112.200 112.200 108.403 3.797 RESID 126 (G): C 174.800 174.800 175.480 -0.680 RESID 126 (G): CA 47.200 47.200 46.763 0.438 RESID 126 (G): H 7.750 7.750 7.719 0.031 RESID 127 (V): N 119.100 119.100 122.128 -3.028 RESID 127 (V): HA 3.510 3.510 3.950 -0.440 RESID 127 (V): C 179.100 179.100 177.812 1.288 RESID 127 (V): CA 67.400 67.400 65.880 1.520 RESID 127 (V): CB 32.500 32.500 31.547 0.953 RESID 127 (V): H 7.680 7.680 7.047 0.633 RESID 128 (G): N 106.300 106.300 107.398 -1.098 RESID 128 (G): C 177.900 177.900 176.030 1.870 RESID 128 (G): CA 47.300 47.300 47.211 0.090 RESID 128 (G): H 8.210 8.210 8.016 0.194 RESID 129 (W): N 122.500 122.500 121.548 0.952 RESID 129 (W): HA 4.890 4.890 4.537 0.353 RESID 129 (W): C 179.100 179.100 178.207 0.893 RESID 129 (W): CA 59.800 59.800 59.519 0.281 RESID 129 (W): CB 30.100 30.100 29.782 0.318 RESID 129 (W): H 8.880 8.880 8.095 0.785 RESID 130 (E): N 119.000 119.000 119.272 -0.272 RESID 130 (E): HA 4.020 4.020 4.018 0.002 RESID 130 (E): C 179.300 179.300 179.167 0.133 RESID 130 (E): CA 62.900 62.900 59.950 2.950 RESID 130 (E): CB 30.600 30.600 29.584 1.016 RESID 130 (E): H 8.210 8.210 7.868 0.342 RESID 131 (M): N 117.100 117.100 118.208 -1.108 RESID 131 (M): HA 4.330 4.330 4.245 0.085 RESID 131 (M): C 178.500 178.500 178.575 -0.075 RESID 131 (M): CA 57.700 57.700 57.106 0.594 RESID 131 (M): CB 30.600 30.600 31.549 -0.949 RESID 131 (M): H 8.210 8.210 8.419 -0.209 RESID 132 (A): N 121.400 121.400 124.355 -2.955 RESID 132 (A): HA 4.720 4.720 4.846 -0.126 RESID 132 (A): C 180.900 180.900 180.734 0.166 RESID 132 (A): CA 55.700 55.700 55.409 0.291 RESID 132 (A): CB 18.200 18.200 18.935 -0.735 RESID 132 (A): H 7.910 7.910 8.088 -0.178 RESID 133 (L): N 117.200 117.200 116.501 0.699 RESID 133 (L): HA 4.150 4.150 4.312 -0.162 RESID 133 (L): C 180.300 180.300 179.122 1.178 RESID 133 (L): CA 57.300 57.300 56.583 0.717 RESID 133 (L): CB 40.600 40.600 40.538 0.062 RESID 133 (L): H 9.190 9.190 8.700 0.490 RESID 134 (D): N 122.600 122.600 122.399 0.201 RESID 134 (D): HA 4.580 4.580 4.376 0.204 RESID 134 (D): C 179.900 179.900 178.498 1.402 RESID 134 (D): CA 57.800 57.800 57.751 0.049 RESID 134 (D): CB 39.800 39.800 40.903 -1.103 RESID 134 (D): H 7.930 7.930 8.029 -0.099 RESID 135 (F): N 119.300 119.300 117.772 1.528 RESID 135 (F): HA 4.580 4.580 4.481 0.099 RESID 135 (F): C 178.000 178.000 178.150 -0.150 RESID 135 (F): CA 61.700 61.700 61.201 0.499 RESID 135 (F): CB 39.400 39.400 39.112 0.288 RESID 135 (F): H 7.690 7.690 8.491 -0.801 RESID 136 (L): N 124.400 124.400 122.915 1.485 RESID 136 (L): HA 3.200 3.200 4.274 -1.074 RESID 136 (L): C 178.800 178.800 178.290 0.510 RESID 136 (L): CA 58.400 58.400 57.114 1.286 RESID 136 (L): CB 38.800 38.800 41.005 -2.205 RESID 136 (L): H 7.930 7.930 8.107 -0.177 RESID 137 (G): N 104.200 104.200 106.803 -2.603 RESID 137 (G): C 176.100 176.100 176.145 -0.045 RESID 137 (G): CA 47.900 47.900 47.561 0.339 RESID 137 (G): H 8.340 8.340 8.300 0.040 RESID 138 (M): N 119.300 119.300 119.805 -0.505 RESID 138 (M): HA 4.090 4.090 4.345 -0.255 RESID 138 (M): C 177.700 177.700 177.703 -0.003 RESID 138 (M): CA 59.400 59.400 58.281 1.119 RESID 138 (M): CB 34.500 34.500 32.904 1.596 RESID 138 (M): H 7.550 7.550 7.900 -0.350 RESID 139 (F): N 120.400 120.400 121.696 -1.296 RESID 139 (F): HA 4.380 4.380 4.327 0.053 RESID 139 (F): C 179.100 179.100 176.790 2.310 RESID 139 (F): CA 60.800 60.800 60.943 -0.143 RESID 139 (F): CB 39.200 39.200 39.031 0.169 RESID 139 (F): H 8.600 8.600 7.811 0.789 RESID 140 (I): N 121.300 121.300 117.260 4.040 RESID 140 (I): HA 3.420 3.420 3.489 -0.069 RESID 140 (I): C 177.500 177.500 176.844 0.656 RESID 140 (I): CA 63.100 63.100 64.072 -0.972 RESID 140 (I): CB 37.100 37.100 38.549 -1.449 RESID 140 (I): H 8.780 8.780 7.944 0.836 RESID 141 (R): N 116.500 116.500 118.733 -2.233 RESID 141 (R): HA 4.220 4.220 4.449 -0.229 RESID 141 (R): C 176.700 176.700 175.247 1.453 RESID 141 (R): CA 57.500 57.500 55.622 1.878 RESID 141 (R): CB 31.500 31.500 31.680 -0.180 RESID 141 (R): H 7.730 7.730 7.961 -0.231 RESID 142 (G): N 106.800 106.800 107.360 -0.560 RESID 142 (G): C 174.900 174.900 173.935 0.965 RESID 142 (G): CA 45.700 45.700 44.862 0.838 RESID 142 (G): H 7.570 7.570 7.768 -0.198 RESID 143 (D): N 119.400 119.400 119.276 0.124 RESID 143 (D): HA 4.780 4.780 4.321 0.459 RESID 143 (D): C 175.400 175.400 175.731 -0.331 RESID 143 (D): CA 54.200 54.200 55.077 -0.877 RESID 143 (D): CB 42.100 42.100 38.829 3.271 RESID 143 (D): H 8.290 8.290 7.987 0.303 RESID 144 (L): N 121.300 121.300 119.093 2.207 RESID 144 (L): HA 4.810 4.810 4.747 0.063 RESID 144 (L): CA 52.800 52.800 53.770 -0.970 RESID 144 (L): CB 42.500 42.500 41.345 1.155 RESID 144 (L): H 8.010 8.010 7.831 0.179 RESID 145 (P): HA 4.480 4.480 4.456 0.024 RESID 145 (P): C 177.600 177.600 177.419 0.181 RESID 145 (P): CA 63.500 63.500 63.569 -0.069 RESID 145 (P): CB 32.200 32.200 31.829 0.371 RESID 146 (G): N 108.900 108.900 106.621 2.279 RESID 146 (G): C 174.300 174.300 174.832 -0.532 RESID 146 (G): CA 45.100 45.100 44.897 0.203 RESID 146 (G): H 8.530 8.530 8.211 0.319 RESID 147 (G): N 108.800 108.800 107.738 1.062 RESID 147 (G): CA 44.500 44.500 44.100 0.400 RESID 147 (G): H 8.080 8.080 8.033 0.047 RESID 148 (P): HA 4.440 4.440 4.527 -0.087 RESID 148 (P): C 176.800 176.800 176.191 0.609 RESID 148 (P): CA 63.000 63.000 62.564 0.436 RESID 148 (P): CB 32.100 32.100 31.966 0.134 RESID 149 (V): N 121.400 121.400 124.307 -2.907 RESID 149 (V): HA 4.390 4.390 4.210 0.180 RESID 149 (V): CA 59.800 59.800 60.360 -0.560 RESID 149 (V): CB 32.600 32.600 31.667 0.933 RESID 149 (V): H 8.220 8.220 8.032 0.188 RESID 150 (P): HA 4.380 4.380 4.379 0.001 RESID 150 (P): C 177.200 177.200 177.082 0.118 RESID 150 (P): CA 63.300 63.300 64.676 -1.376 RESID 150 (P): CB 32.100 32.100 32.285 -0.186 RESID 151 (E): N 120.700 120.700 120.476 0.224 RESID 151 (E): HA 4.170 4.170 4.495 -0.325 RESID 151 (E): CA 57.400 57.400 55.838 1.562 RESID 151 (E): CB 29.900 29.900 29.456 0.444 RESID 151 (E): H 8.620 8.620 8.018 0.602 RESID 152 (D): N 119.900 119.900 120.575 -0.675 RESID 152 (D): HA 4.570 4.570 4.618 -0.048 RESID 152 (D): C 176.000 176.000 177.257 -1.257 RESID 152 (D): CA 54.200 54.200 55.209 -1.009 RESID 152 (D): CB 41.000 41.000 41.256 -0.256 RESID 152 (D): H 8.250 8.250 8.644 -0.394 RESID 153 (A): N 124.000 124.000 122.921 1.079 RESID 153 (A): HA 4.270 4.270 4.061 0.209 RESID 153 (A): C 177.400 177.400 177.230 0.170 RESID 153 (A): CA 52.700 52.700 54.218 -1.518 RESID 153 (A): CB 19.200 19.200 18.887 0.313 RESID 153 (A): H 8.040 8.040 8.123 -0.083 RESID 154 (A): N 122.600 122.600 115.889 6.711 RESID 154 (A): HA 4.260 4.260 4.482 -0.222 RESID 154 (A): C 177.900 177.900 175.779 2.121 RESID 154 (A): CA 52.600 52.600 51.934 0.665 RESID 154 (A): CB 19.300 19.300 20.598 -1.298 RESID 154 (A): H 8.190 8.190 7.663 0.527 RESID 155 (E): N 119.400 119.400 117.648 1.752 RESID 155 (E): HA 4.220 4.220 4.309 -0.089 RESID 155 (E): C 176.200 176.200 175.000 1.200 RESID 155 (E): CA 56.500 56.500 57.276 -0.776 RESID 155 (E): CB 30.300 30.300 29.705 0.595 RESID 155 (E): H 8.190 8.190 8.487 -0.297 RESID 156 (E): N 121.000 121.000 120.803 0.197 RESID 156 (E): HA 4.240 4.240 4.464 -0.224 RESID 156 (E): C 175.800 175.800 175.011 0.789 RESID 156 (E): CA 56.300 56.300 56.234 0.065 RESID 156 (E): CB 30.300 30.300 30.611 -0.311 RESID 156 (E): H 8.230 8.230 9.061 -0.831 RESID 157 (F): N 121.400 121.400 120.981 0.419 RESID 157 (F): HA 4.590 4.590 4.427 0.163 RESID 157 (F): C 175.100 175.100 176.914 -1.814 RESID 157 (F): CA 57.700 57.700 60.445 -2.745 RESID 157 (F): CB 39.900 39.900 39.664 0.236 RESID 157 (F): H 8.240 8.240 8.797 -0.557 RESID 158 (E): N 124.400 124.400 113.900 10.500 RESID 158 (E): HA 4.600 4.600 4.515 0.085 RESID 158 (E): CA 53.700 53.700 56.480 -2.780 RESID 158 (E): CB 30.400 30.400 29.066 1.334 RESID 158 (E): H 8.130 8.130 8.457 -0.327 RESID 159 (P): HA 4.460 4.460 4.320 0.140 RESID 159 (P): C 176.200 176.200 177.208 -1.008 RESID 159 (P): CA 62.800 62.800 64.081 -1.281 RESID 159 (P): CB 32.300 32.300 32.047 0.253 RESID 160 (S): N 118.600 118.600 112.520 6.080 RESID 160 (S): HA 4.780 4.780 4.839 -0.059 RESID 160 (S): CA 56.200 56.200 54.964 1.236 RESID 160 (S): CB 63.200 63.200 63.814 -0.614 RESID 160 (S): H 8.290 8.290 8.099 0.191 RESID 161 (P): HA 4.350 4.350 4.390 -0.040 RESID 161 (P): C 179.400 179.400 178.452 0.948 RESID 161 (P): CA 65.500 65.500 64.734 0.766 RESID 161 (P): CB 31.700 31.700 31.996 -0.296 RESID 162 (E): N 118.300 118.300 119.943 -1.643 RESID 162 (E): HA 4.160 4.160 4.109 0.051 RESID 162 (E): C 178.300 178.300 178.219 0.081 RESID 162 (E): CA 59.300 59.300 59.359 -0.059 RESID 162 (E): CB 29.400 29.400 28.932 0.468 RESID 162 (E): H 8.540 8.540 8.547 -0.007 RESID 163 (M): N 119.400 119.400 118.841 0.559 RESID 163 (M): HA 4.260 4.260 4.282 -0.022 RESID 163 (M): C 179.200 179.200 178.026 1.174 RESID 163 (M): CA 58.200 58.200 56.628 1.572 RESID 163 (M): CB 32.500 32.500 32.329 0.171 RESID 163 (M): H 7.830 7.830 7.557 0.273 RESID 164 (M): N 119.300 119.300 119.898 -0.598 RESID 164 (M): HA 4.260 4.260 4.415 -0.155 RESID 164 (M): C 178.600 178.600 178.585 0.015 RESID 164 (M): CA 58.200 58.200 59.404 -1.204 RESID 164 (M): CB 31.900 31.900 32.333 -0.433 RESID 164 (M): H 8.320 8.320 8.236 0.084 RESID 165 (R): N 121.200 121.200 119.466 1.734 RESID 165 (R): HA 4.160 4.160 4.081 0.079 RESID 165 (R): C 178.800 178.800 178.612 0.188 RESID 165 (R): CA 59.400 59.400 58.800 0.600 RESID 165 (R): CB 29.900 29.900 29.529 0.371 RESID 165 (R): H 8.020 8.020 7.646 0.374 RESID 166 (I): N 120.500 120.500 118.743 1.757 RESID 166 (I): HA 3.920 3.920 3.612 0.308 RESID 166 (I): C 178.500 178.500 178.077 0.423 RESID 166 (I): CA 64.500 64.500 65.370 -0.870 RESID 166 (I): CB 37.900 37.900 37.663 0.237 RESID 166 (I): H 8.110 8.110 8.225 -0.115 RESID 167 (S): N 116.300 116.300 115.215 1.085 RESID 167 (S): HA 4.240 4.240 4.180 0.060 RESID 167 (S): C 177.300 177.300 176.935 0.365 RESID 167 (S): CA 62.500 62.500 61.583 0.917 RESID 167 (S): CB 62.800 62.800 63.197 -0.397 RESID 167 (S): H 8.290 8.290 7.884 0.406 RESID 168 (Q): N 123.300 123.300 121.964 1.336 RESID 168 (Q): HA 4.110 4.110 3.982 0.128 RESID 168 (Q): C 178.600 178.600 178.635 -0.035 RESID 168 (Q): CA 59.200 59.200 58.757 0.443 RESID 168 (Q): CB 28.000 28.000 27.929 0.071 RESID 168 (Q): H 8.080 8.080 7.772 0.308 RESID 169 (E): N 121.200 121.200 118.488 2.712 RESID 169 (E): HA 4.090 4.090 3.941 0.149 RESID 169 (E): C 180.500 180.500 179.454 1.046 RESID 169 (E): CA 59.500 59.500 59.144 0.356 RESID 169 (E): CB 29.700 29.700 28.934 0.766 RESID 169 (E): H 8.380 8.380 8.262 0.118 RESID 170 (R): N 120.800 120.800 118.720 2.080 RESID 170 (R): HA 4.010 4.010 4.469 -0.459 RESID 170 (R): C 178.100 178.100 179.115 -1.015 RESID 170 (R): CA 59.900 59.900 58.220 1.680 RESID 170 (R): CB 30.600 30.600 30.033 0.567 RESID 170 (R): H 8.670 8.670 7.779 0.891 RESID 171 (G): N 108.200 108.200 106.951 1.249 RESID 171 (G): C 176.600 176.600 176.600 0.000 RESID 171 (G): CA 47.800 47.800 46.630 1.170 RESID 171 (G): H 8.550 8.550 8.425 0.125 RESID 172 (E): N 121.900 121.900 121.794 0.106 RESID 172 (E): HA 4.110 4.110 3.967 0.143 RESID 172 (E): C 179.300 179.300 178.798 0.502 RESID 172 (E): CA 59.300 59.300 58.833 0.467 RESID 172 (E): CB 29.300 29.300 28.932 0.368 RESID 172 (E): H 8.190 8.190 8.580 -0.390 RESID 173 (A): N 123.500 123.500 122.428 1.072 RESID 173 (A): HA 4.150 4.150 3.924 0.226 RESID 173 (A): C 181.500 181.500 179.467 2.033 RESID 173 (A): CA 55.000 55.000 54.757 0.243 RESID 173 (A): CB 17.100 17.100 17.835 -0.735 RESID 173 (A): H 7.800 7.800 7.465 0.335 RESID 174 (W): N 118.100 118.100 117.954 0.146 RESID 174 (W): HA 4.540 4.540 4.265 0.275 RESID 174 (W): C 178.500 178.500 178.684 -0.184 RESID 174 (W): CA 60.600 60.600 59.746 0.854 RESID 174 (W): CB 30.800 30.800 29.193 1.607 RESID 174 (W): H 8.400 8.400 7.514 0.886 RESID 175 (A): N 121.700 121.700 122.970 -1.270 RESID 175 (A): HA 3.920 3.920 4.030 -0.110 RESID 175 (A): C 179.600 179.600 178.786 0.814 RESID 175 (A): CA 55.600 55.600 54.848 0.752 RESID 175 (A): CB 17.900 17.900 17.708 0.192 RESID 175 (A): H 8.800 8.800 8.298 0.502 RESID 176 (A): N 119.000 119.000 121.251 -2.251 RESID 176 (A): HA 4.190 4.190 3.116 1.074 RESID 176 (A): C 180.300 180.300 179.654 0.646 RESID 176 (A): CA 54.800 54.800 54.172 0.628 RESID 176 (A): CB 17.900 17.900 18.141 -0.241 RESID 176 (A): H 7.860 7.860 7.488 0.372 RESID 177 (L): N 118.500 118.500 118.764 -0.264 RESID 177 (L): HA 4.210 4.210 3.998 0.212 RESID 177 (L): C 179.400 179.400 179.815 -0.415 RESID 177 (L): CA 57.600 57.600 57.398 0.202 RESID 177 (L): CB 42.700 42.700 41.848 0.852 RESID 177 (L): H 7.460 7.460 8.077 -0.617 RESID 178 (V): N 118.500 118.500 118.923 -0.423 RESID 178 (V): HA 3.660 3.660 3.782 -0.122 RESID 178 (V): C 177.600 177.600 176.859 0.741 RESID 178 (V): CA 66.000 66.000 64.758 1.242 RESID 178 (V): CB 32.400 32.400 32.200 0.201 RESID 178 (V): H 8.640 8.640 7.700 0.940 RESID 179 (H): N 116.000 116.000 115.536 0.464 RESID 179 (H): HA 4.780 4.780 4.689 0.091 RESID 179 (H): C 175.300 175.300 175.024 0.276 RESID 179 (H): CA 56.200 56.200 54.106 2.094 RESID 179 (H): CB 28.500 28.500 28.490 0.010 RESID 179 (H): H 8.150 8.150 7.599 0.551 RESID 180 (S): N 115.000 115.000 117.154 -2.154 RESID 180 (S): HA 4.480 4.480 4.490 -0.010 RESID 180 (S): C 175.100 175.100 175.326 -0.226 RESID 180 (S): CA 59.500 59.500 59.521 -0.021 RESID 180 (S): CB 64.000 64.000 63.609 0.391 RESID 180 (S): H 7.820 7.820 7.518 0.302 RESID 181 (G): N 111.100 111.100 111.460 -0.360 RESID 181 (G): C 173.400 173.400 173.908 -0.508 RESID 181 (G): CA 45.500 45.500 45.298 0.202 RESID 181 (G): H 8.330 8.330 8.558 -0.228 N HA C CA CB H RESID 3 (S): 1.021 -0.268 0.522 0.805 0.747 -0.086 RESID 4 (G): -0.956 ----- 0.315 0.646 ----- -0.019 RESID 5 (Q): -1.091 -0.057 0.630 1.039 1.863 0.463 RESID 6 (A): -1.593 -0.249 1.534 0.889 -1.095 0.092 RESID 7 (T): 1.957 -0.309 -0.436 1.699 0.697 0.176 RESID 8 (E): -0.951 -0.089 -0.820 -0.180 0.563 0.367 RESID 9 (R): -2.590 0.052 -0.976 -1.277 0.693 -0.664 RESID 10 (A): 1.380 0.014 -1.071 -0.483 1.004 0.619 RESID 11 (L): -2.417 0.300 2.545 -0.640 -0.713 0.019 RESID 12 (G): 3.499 ----- 2.649 -0.951 ----- 0.019 RESID 13 (R): -0.964 0.266 0.121 0.162 0.723 -0.251 RESID 14 (R): -2.673 -0.027 -0.327 -0.391 1.651 0.189 RESID 15 (T): -0.878 -0.041 -0.782 0.546 -0.786 0.412 RESID 16 (I): 3.478 0.046 ----- 2.375 -1.087 -0.091 RESID 17 (P): ----- -0.060 1.198 1.677 -0.656 ----- RESID 18 (A): -4.038 -0.003 -0.645 0.047 -0.084 -0.060 RESID 19 (G): 1.415 ----- -0.028 -0.858 ----- 0.726 RESID 20 (E): -1.105 -0.103 0.710 0.995 -1.409 -0.144 RESID 21 (A): 3.369 -0.136 1.439 0.390 -0.179 0.402 RESID 22 (R): 1.831 0.145 -2.313 0.925 -0.827 -0.037 RESID 23 (S): -1.172 0.173 0.312 -1.177 1.581 -0.382 RESID 24 (I): -6.990 0.294 1.115 -2.228 0.924 -0.626 RESID 25 (I): -5.053 -0.186 -0.325 1.377 1.101 0.672 RESID 26 (I): -0.408 0.224 -0.277 -0.628 3.854 0.859 RESID 27 (R): -3.394 0.573 0.568 -0.693 -0.090 -0.217 RESID 28 (Q): 3.281 -0.191 -0.317 -1.300 2.485 0.635 RESID 29 (R): -7.160 0.551 0.372 -0.338 1.351 0.438 RESID 30 (Y): -7.095 0.039 -0.002 -0.853 1.975 0.286 RESID 31 (D): 1.368 0.048 0.001 -0.667 -0.992 0.229 RESID 32 (A): 0.417 0.020 ----- -0.518 -0.866 0.182 RESID 33 (P): ----- -0.027 0.683 -0.672 0.435 ----- RESID 34 (V): 0.555 0.407 0.198 -0.945 0.841 0.301 RESID 35 (D): -0.556 -0.031 0.191 0.229 0.428 -0.050 RESID 36 (E): 0.715 0.021 0.198 0.225 0.028 -0.298 RESID 37 (V): 1.891 -0.252 -0.684 0.854 -0.417 0.034 RESID 38 (W): -2.557 -0.429 3.366 0.393 -0.736 0.300 RESID 39 (S): -0.231 -0.142 -0.814 0.488 -0.370 0.442 RESID 40 (A): -1.524 -0.288 -3.072 0.034 0.532 -0.036 RESID 41 (C): -6.921 0.085 -3.986 -0.980 2.960 -1.022 RESID 42 (T): -11.784 0.027 -1.148 0.033 1.727 -0.620 RESID 43 (D): -1.981 0.261 ----- -1.707 -1.158 0.094 RESID 44 (P): ----- -0.273 -1.822 0.809 0.429 ----- RESID 45 (N): -4.124 0.012 -0.647 -0.133 1.002 0.092 RESID 46 (R): -0.177 -0.100 -1.475 1.655 1.400 0.465 RESID 47 (I): -1.187 -0.494 0.856 -0.453 1.643 0.717 RESID 48 (N): -3.298 -0.840 -0.733 0.620 0.480 -0.462 RESID 49 (R): -2.763 -0.200 -1.321 -0.517 -0.677 -0.049 RESID 50 (W): -2.609 -0.055 -0.528 -0.693 0.321 -0.656 RESID 51 (F): 6.964 -0.062 -0.919 -0.351 -3.692 0.180 RESID 52 (I): 5.327 -0.219 -2.412 -0.759 3.170 -1.067 RESID 53 (E): 1.696 -0.290 ----- 0.458 2.717 0.069 RESID 54 (P): ----- -0.109 -0.720 0.272 -1.006 ----- RESID 55 (K): -5.538 0.107 0.291 -0.974 1.145 -0.360 RESID 56 (G): -2.067 ----- -1.981 -0.134 ----- 0.628 RESID 57 (D): 3.146 0.301 -1.798 -2.658 -0.882 -0.719 RESID 58 (L): 7.461 0.301 -2.802 -1.825 -2.552 0.222 RESID 59 (R): 3.974 0.103 ----- -0.149 -0.309 0.485 RESID 60 (E): 1.849 -0.038 -0.483 1.488 0.397 0.614 RESID 61 (G): 2.262 ----- 0.737 0.735 ----- 0.105 RESID 62 (G): 0.942 ----- 1.670 -0.605 ----- 0.475 RESID 63 (N): 1.551 0.033 -2.221 0.683 -0.347 0.689 RESID 64 (F): -0.618 0.530 0.633 -0.220 2.477 -0.024 RESID 65 (A): -2.278 -0.196 0.968 1.925 0.490 0.015 RESID 66 (L): -1.612 -0.291 -0.857 -0.617 -0.678 0.099 RESID 67 (Q): 1.401 -0.230 -0.138 1.216 -0.513 0.471 RESID 68 (G): 1.953 ----- 0.475 0.420 ----- 0.295 RESID 69 (N): 5.915 -0.142 0.895 -0.128 2.045 0.625 RESID 70 (A): 6.775 -0.185 -0.100 1.151 -2.594 1.444 RESID 71 (S): -3.606 -0.792 -2.465 0.111 0.504 -0.088 RESID 72 (G): -5.789 ----- -0.100 1.469 ----- -0.549 RESID 73 (D): -1.213 0.003 0.015 -1.015 -0.633 0.792 RESID 74 (I): -0.089 0.094 -1.140 2.452 0.030 -0.238 RESID 75 (L): 0.780 -0.059 0.794 -0.114 -0.871 0.271 RESID 76 (R): -2.196 -0.068 0.996 -0.455 0.626 0.084 RESID 77 (C): 2.548 -0.331 -2.499 -2.072 3.439 1.627 RESID 78 (E): 1.925 0.148 ----- -1.313 -0.736 1.031 RESID 79 (P): ----- -0.419 ----- -0.601 0.406 ----- RESID 80 (P): ----- -0.926 -4.689 2.165 -1.756 ----- RESID 81 (R): -4.990 0.650 0.249 -0.333 3.410 0.008 RESID 82 (R): 7.760 1.009 -0.572 0.346 0.911 0.026 RESID 83 (L): 8.298 0.108 -1.615 0.025 1.340 0.609 RESID 84 (T): 1.752 0.361 1.153 0.860 -1.234 0.599 RESID 85 (I): -0.402 0.806 1.806 0.214 -0.805 0.453 RESID 86 (S): 0.283 0.447 -1.613 -0.477 0.921 0.588 RESID 87 (W): -10.212 -0.052 1.920 1.745 0.096 -0.985 RESID 88 (V): 2.244 0.294 0.223 0.419 1.100 1.226 RESID 89 (Y): 1.924 0.155 -2.801 -1.973 1.995 1.147 RESID 90 (E): 5.542 -0.129 0.647 0.906 0.060 -0.033 RESID 91 (G): 5.710 ----- 0.408 0.076 ----- 0.666 RESID 92 (K): -1.832 0.032 ----- -0.483 -1.135 0.308 RESID 93 (P): ----- 0.019 0.723 0.020 0.292 ----- RESID 94 (D): 5.186 0.616 2.343 -0.028 -0.605 0.742 RESID 95 (S): 2.640 0.181 0.793 0.226 -0.997 0.815 RESID 96 (E): -3.456 0.629 -2.771 2.022 5.646 0.077 RESID 97 (V): 0.363 -0.087 -1.255 -0.361 0.346 1.058 RESID 98 (E): 1.931 0.888 -1.573 -0.536 1.590 0.781 RESID 99 (L): 5.803 0.035 -0.394 -0.647 0.192 0.909 RESID 100 (R): 0.348 0.702 1.378 -0.328 1.517 0.986 RESID 101 (L): -5.806 0.049 1.849 -0.863 -0.084 0.805 RESID 102 (S): -3.480 -0.047 -0.658 0.061 -0.243 0.325 RESID 103 (E): -2.337 0.017 0.593 0.092 0.551 0.477 RESID 104 (E): 1.860 -0.039 -0.429 0.292 0.101 -0.121 RESID 105 (G): 1.527 ----- 0.281 1.247 ----- 0.479 RESID 106 (D): 1.042 0.161 -1.409 -0.742 -0.264 0.073 RESID 107 (G): 3.983 ----- 1.044 0.310 ----- 0.477 RESID 108 (T): 4.936 0.121 0.185 1.261 0.408 0.816 RESID 109 (L): 2.778 -0.192 -0.775 0.792 -2.179 0.551 RESID 110 (L): 3.233 -0.448 -0.995 1.083 0.736 0.436 RESID 111 (E): 0.300 0.840 -1.024 -0.591 0.985 0.191 RESID 112 (L): 0.143 0.147 -0.848 -0.241 -0.158 0.286 RESID 113 (E): 2.748 0.355 -0.285 -1.122 -0.251 0.623 RESID 114 (H): 2.435 0.142 1.214 -0.718 1.228 0.404 RESID 115 (A): -2.377 -0.460 -0.191 -0.540 0.772 0.889 RESID 116 (T): -3.149 0.122 -3.350 -0.593 -1.588 0.648 RESID 117 (T): 1.035 0.140 -1.009 -0.947 -0.280 -0.390 RESID 118 (S): -0.911 0.413 -0.471 -1.524 -0.745 0.187 RESID 119 (E): 1.874 -0.010 -0.102 0.124 0.114 -0.015 RESID 120 (Q): -0.912 0.088 -0.521 0.079 -0.441 0.368 RESID 121 (M): -1.485 0.225 -1.380 -0.419 0.157 0.068 RESID 122 (L): -0.430 -0.101 -2.406 0.405 0.329 -0.439 RESID 123 (V): -3.088 -0.257 -1.335 0.054 0.092 -0.844 RESID 124 (E): -3.713 -0.066 1.871 0.141 0.515 -0.467 RESID 125 (V): -0.561 0.168 -0.050 -1.474 0.313 0.294 RESID 126 (G): 3.797 ----- -0.680 0.438 ----- 0.031 RESID 127 (V): -3.028 -0.440 1.288 1.520 0.953 0.633 RESID 128 (G): -1.098 ----- 1.870 0.090 ----- 0.194 RESID 129 (W): 0.952 0.353 0.893 0.281 0.318 0.785 RESID 130 (E): -0.272 0.002 0.133 2.950 1.016 0.342 RESID 131 (M): -1.108 0.085 -0.075 0.594 -0.949 -0.209 RESID 132 (A): -2.955 -0.126 0.166 0.291 -0.735 -0.178 RESID 133 (L): 0.699 -0.162 1.178 0.717 0.062 0.490 RESID 134 (D): 0.201 0.204 1.402 0.049 -1.103 -0.099 RESID 135 (F): 1.528 0.099 -0.150 0.499 0.288 -0.801 RESID 136 (L): 1.485 -1.074 0.510 1.286 -2.205 -0.177 RESID 137 (G): -2.603 ----- -0.045 0.339 ----- 0.040 RESID 138 (M): -0.505 -0.255 -0.003 1.119 1.596 -0.350 RESID 139 (F): -1.296 0.053 2.310 -0.143 0.169 0.789 RESID 140 (I): 4.040 -0.069 0.656 -0.972 -1.449 0.836 RESID 141 (R): -2.233 -0.229 1.453 1.878 -0.180 -0.231 RESID 142 (G): -0.560 ----- 0.965 0.838 ----- -0.198 RESID 143 (D): 0.124 0.459 -0.331 -0.877 3.271 0.303 RESID 144 (L): 2.207 0.063 ----- -0.970 1.155 0.179 RESID 145 (P): ----- 0.024 0.181 -0.069 0.371 ----- RESID 146 (G): 2.279 ----- -0.532 0.203 ----- 0.319 RESID 147 (G): 1.062 ----- ----- 0.400 ----- 0.047 RESID 148 (P): ----- -0.087 0.609 0.436 0.134 ----- RESID 149 (V): -2.907 0.180 ----- -0.560 0.933 0.188 RESID 150 (P): ----- 0.001 0.118 -1.376 -0.186 ----- RESID 151 (E): 0.224 -0.325 ----- 1.562 0.444 0.602 RESID 152 (D): -0.675 -0.048 -1.257 -1.009 -0.256 -0.394 RESID 153 (A): 1.079 0.209 0.170 -1.518 0.313 -0.083 RESID 154 (A): 6.711 -0.222 2.121 0.665 -1.298 0.527 RESID 155 (E): 1.752 -0.089 1.200 -0.776 0.595 -0.297 RESID 156 (E): 0.197 -0.224 0.789 0.065 -0.311 -0.831 RESID 157 (F): 0.419 0.163 -1.814 -2.745 0.236 -0.557 RESID 158 (E): 10.500 0.085 ----- -2.780 1.334 -0.327 RESID 159 (P): ----- 0.140 -1.008 -1.281 0.253 ----- RESID 160 (S): 6.080 -0.059 ----- 1.236 -0.614 0.191 RESID 161 (P): ----- -0.040 0.948 0.766 -0.296 ----- RESID 162 (E): -1.643 0.051 0.081 -0.059 0.468 -0.007 RESID 163 (M): 0.559 -0.022 1.174 1.572 0.171 0.273 RESID 164 (M): -0.598 -0.155 0.015 -1.204 -0.433 0.084 RESID 165 (R): 1.734 0.079 0.188 0.600 0.371 0.374 RESID 166 (I): 1.757 0.308 0.423 -0.870 0.237 -0.115 RESID 167 (S): 1.085 0.060 0.365 0.917 -0.397 0.406 RESID 168 (Q): 1.336 0.128 -0.035 0.443 0.071 0.308 RESID 169 (E): 2.712 0.149 1.046 0.356 0.766 0.118 RESID 170 (R): 2.080 -0.459 -1.015 1.680 0.567 0.891 RESID 171 (G): 1.249 ----- 0.000 1.170 ----- 0.125 RESID 172 (E): 0.106 0.143 0.502 0.467 0.368 -0.390 RESID 173 (A): 1.072 0.226 2.033 0.243 -0.735 0.335 RESID 174 (W): 0.146 0.275 -0.184 0.854 1.607 0.886 RESID 175 (A): -1.270 -0.110 0.814 0.752 0.192 0.502 RESID 176 (A): -2.251 1.074 0.646 0.628 -0.241 0.372 RESID 177 (L): -0.264 0.212 -0.415 0.202 0.852 -0.617 RESID 178 (V): -0.423 -0.122 0.741 1.242 0.201 0.940 RESID 179 (H): 0.464 0.091 0.276 2.094 0.010 0.551 RESID 180 (S): -2.154 -0.010 -0.226 -0.021 0.391 0.302 RESID 181 (G): -0.360 ----- -0.508 0.202 ----- -0.228 DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 168 Average Difference: -0.176 +/- 3.313 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 199 Average Difference: -0.030 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 166 Average Difference: 0.077 +/- 1.306 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 180 Average Difference: -0.070 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 161 Average Difference: -0.269 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 168 Average Difference: -0.199 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 123.841 1.759 RESID 2 (A): HA 4.300 4.300 4.569 -0.269 RESID 2 (A): C 177.600 177.600 176.454 1.146 RESID 2 (A): CA 52.600 52.600 51.911 0.689 RESID 2 (A): CB 19.200 19.200 20.827 -1.627 RESID 2 (A): H 8.380 8.380 8.000 0.380 RESID 3 (S): N 115.000 115.000 119.772 -4.772 RESID 3 (S): HA 4.390 4.390 4.443 -0.053 RESID 3 (S): C 175.100 175.100 176.098 -0.998 RESID 3 (S): CA 58.500 58.500 58.062 0.438 RESID 3 (S): CB 63.800 63.800 62.402 1.398 RESID 3 (S): H 8.250 8.250 8.862 -0.612 RESID 4 (G): N 110.700 110.700 117.410 -6.710 RESID 4 (G): C 174.000 174.000 173.329 0.671 RESID 4 (G): CA 45.400 45.400 45.631 -0.231 RESID 4 (G): H 8.390 8.390 8.439 -0.049 RESID 5 (Q): N 120.100 120.100 118.362 1.738 RESID 5 (Q): HA 4.310 4.310 4.416 -0.106 RESID 5 (Q): C 175.500 175.500 174.141 1.359 RESID 5 (Q): CA 55.600 55.600 55.314 0.286 RESID 5 (Q): CB 29.700 29.700 30.091 -0.391 RESID 5 (Q): H 8.190 8.190 7.581 0.609 RESID 6 (A): N 126.000 126.000 123.143 2.857 RESID 6 (A): HA 4.360 4.360 4.590 -0.230 RESID 6 (A): C 177.300 177.300 176.847 0.453 RESID 6 (A): CA 52.300 52.300 51.380 0.920 RESID 6 (A): CB 19.200 19.200 19.003 0.197 RESID 6 (A): H 8.400 8.400 8.399 0.001 RESID 7 (T): N 119.200 119.200 118.830 0.370 RESID 7 (T): HA 4.370 4.370 4.842 -0.472 RESID 7 (T): C 173.600 173.600 173.192 0.408 RESID 7 (T): CA 63.200 63.200 62.475 0.725 RESID 7 (T): CB 70.600 70.600 68.619 1.981 RESID 7 (T): H 8.180 8.180 7.971 0.209 RESID 8 (E): N 127.500 127.500 127.461 0.039 RESID 8 (E): HA 4.540 4.540 4.513 0.027 RESID 8 (E): C 174.200 174.200 175.422 -1.222 RESID 8 (E): CA 55.100 55.100 55.663 -0.563 RESID 8 (E): CB 31.900 31.900 31.666 0.234 RESID 8 (E): H 8.810 8.810 8.345 0.465 RESID 9 (R): N 122.100 122.100 123.255 -1.155 RESID 9 (R): HA 5.060 5.060 5.069 -0.009 RESID 9 (R): C 175.000 175.000 175.637 -0.637 RESID 9 (R): CA 54.800 54.800 54.839 -0.039 RESID 9 (R): CB 31.600 31.600 31.850 -0.250 RESID 9 (R): H 8.070 8.070 8.566 -0.496 RESID 10 (A): N 126.300 126.300 126.441 -0.141 RESID 10 (A): HA 4.640 4.640 4.507 0.133 RESID 10 (A): C 173.800 173.800 174.712 -0.912 RESID 10 (A): CA 51.100 51.100 51.809 -0.709 RESID 10 (A): CB 22.800 22.800 21.175 1.625 RESID 10 (A): H 9.390 9.390 8.912 0.478 RESID 11 (L): N 117.500 117.500 125.168 -7.668 RESID 11 (L): HA 5.790 5.790 5.570 0.220 RESID 11 (L): C 178.100 178.100 176.846 1.254 RESID 11 (L): CA 53.100 53.100 53.784 -0.684 RESID 11 (L): CB 45.400 45.400 44.338 1.062 RESID 11 (L): H 8.280 8.280 8.432 -0.152 RESID 12 (G): N 113.400 113.400 112.776 0.624 RESID 12 (G): C 174.800 174.800 172.691 2.109 RESID 12 (G): CA 44.500 44.500 44.591 -0.091 RESID 12 (G): H 8.830 8.830 9.053 -0.223 RESID 13 (R): N 119.600 119.600 118.737 0.863 RESID 13 (R): HA 5.040 5.040 4.681 0.359 RESID 13 (R): C 174.900 174.900 175.637 -0.737 RESID 13 (R): CA 55.800 55.800 54.654 1.146 RESID 13 (R): CB 33.600 33.600 32.168 1.432 RESID 13 (R): H 8.160 8.160 8.307 -0.147 RESID 14 (R): N 121.900 121.900 118.657 3.243 RESID 14 (R): HA 4.530 4.530 4.538 -0.008 RESID 14 (R): C 174.000 174.000 174.138 -0.138 RESID 14 (R): CA 55.200 55.200 55.767 -0.567 RESID 14 (R): CB 34.700 34.700 33.720 0.980 RESID 14 (R): H 8.780 8.780 8.325 0.455 RESID 15 (T): N 121.700 121.700 118.730 2.970 RESID 15 (T): HA 4.420 4.420 4.866 -0.446 RESID 15 (T): C 173.700 173.700 174.028 -0.328 RESID 15 (T): CA 63.600 63.600 61.724 1.876 RESID 15 (T): CB 68.600 68.600 69.600 -1.000 RESID 15 (T): H 8.800 8.800 8.413 0.387 RESID 16 (I): N 124.200 124.200 122.104 2.096 RESID 16 (I): HA 4.940 4.940 4.760 0.180 RESID 16 (I): CA 59.300 59.300 57.961 1.339 RESID 16 (I): CB 38.200 38.200 37.548 0.652 RESID 16 (I): H 8.420 8.420 8.085 0.335 RESID 17 (P): HA 4.180 4.180 4.199 -0.019 RESID 17 (P): C 178.100 178.100 176.806 1.294 RESID 17 (P): CA 67.200 67.200 65.246 1.954 RESID 17 (P): CB 30.700 30.700 31.358 -0.658 RESID 18 (A): N 114.800 114.800 117.608 -2.808 RESID 18 (A): HA 4.270 4.270 4.427 -0.157 RESID 18 (A): C 177.000 177.000 177.218 -0.218 RESID 18 (A): CA 53.100 53.100 51.613 1.487 RESID 18 (A): CB 19.500 19.500 19.264 0.236 RESID 18 (A): H 8.060 8.060 8.219 -0.159 RESID 19 (G): N 107.100 107.100 107.033 0.067 RESID 19 (G): C 171.900 171.900 172.145 -0.245 RESID 19 (G): CA 44.000 44.000 44.323 -0.323 RESID 19 (G): H 8.140 8.140 7.612 0.528 RESID 20 (E): N 120.000 120.000 120.390 -0.390 RESID 20 (E): HA 4.320 4.320 4.361 -0.041 RESID 20 (E): C 175.600 175.600 176.072 -0.472 RESID 20 (E): CA 57.300 57.300 56.661 0.639 RESID 20 (E): CB 29.100 29.100 29.753 -0.653 RESID 20 (E): H 8.380 8.380 8.501 -0.121 RESID 21 (A): N 129.500 129.500 128.864 0.636 RESID 21 (A): HA 4.610 4.610 4.550 0.060 RESID 21 (A): C 177.200 177.200 176.076 1.124 RESID 21 (A): CA 51.200 51.200 51.184 0.016 RESID 21 (A): CB 22.500 22.500 21.280 1.220 RESID 21 (A): H 8.660 8.660 8.259 0.401 RESID 22 (R): N 120.400 120.400 117.042 3.358 RESID 22 (R): HA 4.950 4.950 4.821 0.129 RESID 22 (R): C 173.400 173.400 175.730 -2.330 RESID 22 (R): CA 55.500 55.500 54.638 0.862 RESID 22 (R): CB 32.500 32.500 33.428 -0.928 RESID 22 (R): H 8.090 8.090 8.044 0.046 RESID 23 (S): N 113.800 113.800 113.522 0.278 RESID 23 (S): HA 5.560 5.560 5.384 0.176 RESID 23 (S): C 174.500 174.500 174.049 0.451 RESID 23 (S): CA 55.600 55.600 56.912 -1.312 RESID 23 (S): CB 67.300 67.300 66.164 1.136 RESID 23 (S): H 8.080 8.080 8.533 -0.453 RESID 24 (I): N 112.700 112.700 118.533 -5.833 RESID 24 (I): HA 4.950 4.950 4.650 0.300 RESID 24 (I): C 175.400 175.400 174.445 0.955 RESID 24 (I): CA 58.300 58.300 60.626 -2.326 RESID 24 (I): CB 39.900 39.900 39.081 0.819 RESID 24 (I): H 7.980 7.980 8.496 -0.516 RESID 25 (I): N 121.800 121.800 125.348 -3.548 RESID 25 (I): HA 4.960 4.960 4.630 0.330 RESID 25 (I): C 174.800 174.800 174.642 0.158 RESID 25 (I): CA 60.700 60.700 60.159 0.541 RESID 25 (I): CB 41.300 41.300 39.664 1.636 RESID 25 (I): H 8.960 8.960 8.859 0.101 RESID 26 (I): N 127.900 127.900 128.301 -0.401 RESID 26 (I): HA 4.770 4.770 4.578 0.192 RESID 26 (I): C 175.000 175.000 175.027 -0.027 RESID 26 (I): CA 59.900 59.900 60.527 -0.627 RESID 26 (I): CB 42.100 42.100 38.563 3.537 RESID 26 (I): H 9.210 9.210 8.618 0.592 RESID 27 (R): N 124.100 124.100 128.016 -3.916 RESID 27 (R): HA 5.850 5.850 5.375 0.475 RESID 27 (R): C 176.200 176.200 175.361 0.839 RESID 27 (R): CA 54.100 54.100 54.709 -0.609 RESID 27 (R): CB 32.900 32.900 32.335 0.565 RESID 27 (R): H 8.670 8.670 8.873 -0.203 RESID 28 (Q): N 122.900 122.900 121.765 1.135 RESID 28 (Q): HA 4.710 4.710 5.115 -0.405 RESID 28 (Q): C 173.200 173.200 174.626 -1.426 RESID 28 (Q): CA 54.400 54.400 54.394 0.006 RESID 28 (Q): CB 35.200 35.200 33.690 1.510 RESID 28 (Q): H 9.310 9.310 8.693 0.617 RESID 29 (R): N 121.400 121.400 123.319 -1.919 RESID 29 (R): HA 5.260 5.260 4.901 0.359 RESID 29 (R): C 175.400 175.400 175.845 -0.445 RESID 29 (R): CA 55.100 55.100 54.090 1.010 RESID 29 (R): CB 32.500 32.500 29.718 2.783 RESID 29 (R): H 8.510 8.510 8.122 0.388 RESID 30 (Y): N 120.000 120.000 125.086 -5.086 RESID 30 (Y): HA 4.600 4.600 4.457 0.143 RESID 30 (Y): C 175.600 175.600 175.186 0.414 RESID 30 (Y): CA 56.900 56.900 57.900 -1.000 RESID 30 (Y): CB 42.700 42.700 39.560 3.140 RESID 30 (Y): H 9.140 9.140 9.075 0.065 RESID 31 (D): N 126.400 126.400 125.577 0.823 RESID 31 (D): HA 4.880 4.880 4.626 0.254 RESID 31 (D): C 174.500 174.500 174.786 -0.286 RESID 31 (D): CA 53.200 53.200 54.489 -1.289 RESID 31 (D): CB 39.200 39.200 39.453 -0.253 RESID 31 (D): H 9.140 9.140 8.959 0.181 RESID 32 (A): N 123.100 123.100 122.621 0.479 RESID 32 (A): HA 4.690 4.690 4.736 -0.046 RESID 32 (A): CA 50.100 50.100 49.586 0.514 RESID 32 (A): CB 20.200 20.200 20.635 -0.435 RESID 32 (A): H 7.770 7.770 7.781 -0.011 RESID 33 (P): HA 4.650 4.650 4.483 0.167 RESID 33 (P): C 178.100 178.100 177.546 0.554 RESID 33 (P): CA 62.000 62.000 62.389 -0.389 RESID 33 (P): CB 33.000 33.000 32.724 0.276 RESID 34 (V): N 123.500 123.500 118.789 4.711 RESID 34 (V): HA 3.960 3.960 3.771 0.189 RESID 34 (V): C 177.500 177.500 178.177 -0.677 RESID 34 (V): CA 66.000 66.000 66.103 -0.103 RESID 34 (V): CB 32.000 32.000 31.602 0.399 RESID 34 (V): H 8.570 8.570 8.766 -0.196 RESID 35 (D): N 116.200 116.200 119.199 -2.999 RESID 35 (D): HA 4.290 4.290 4.274 0.016 RESID 35 (D): C 178.800 178.800 178.193 0.607 RESID 35 (D): CA 57.500 57.500 58.528 -1.028 RESID 35 (D): CB 40.400 40.400 40.122 0.278 RESID 35 (D): H 8.520 8.520 8.794 -0.274 RESID 36 (E): N 120.100 120.100 120.186 -0.086 RESID 36 (E): HA 4.260 4.260 4.155 0.105 RESID 36 (E): C 179.000 179.000 178.578 0.422 RESID 36 (E): CA 58.400 58.400 59.075 -0.674 RESID 36 (E): CB 29.700 29.700 29.373 0.327 RESID 36 (E): H 7.360 7.360 8.174 -0.814 RESID 37 (V): N 121.800 121.800 119.899 1.901 RESID 37 (V): HA 3.370 3.370 3.658 -0.288 RESID 37 (V): C 177.100 177.100 178.106 -1.006 RESID 37 (V): CA 66.900 66.900 66.650 0.250 RESID 37 (V): CB 31.000 31.000 30.771 0.229 RESID 37 (V): H 7.680 7.680 7.801 -0.121 RESID 38 (W): N 119.800 119.800 122.473 -2.673 RESID 38 (W): HA 3.990 3.990 4.173 -0.183 RESID 38 (W): C 180.700 180.700 178.418 2.282 RESID 38 (W): CA 60.900 60.900 61.454 -0.554 RESID 38 (W): CB 29.300 29.300 29.345 -0.045 RESID 38 (W): H 9.160 9.160 8.374 0.786 RESID 39 (S): N 116.100 116.100 116.271 -0.171 RESID 39 (S): HA 4.010 4.010 4.136 -0.126 RESID 39 (S): C 175.700 175.700 176.659 -0.959 RESID 39 (S): CA 62.700 62.700 62.027 0.673 RESID 39 (S): CB 62.700 62.700 63.092 -0.392 RESID 39 (S): H 8.230 8.230 7.984 0.246 RESID 40 (A): N 122.300 122.300 124.008 -1.708 RESID 40 (A): HA 4.020 4.020 4.231 -0.211 RESID 40 (A): C 176.700 176.700 178.627 -1.927 RESID 40 (A): CA 55.200 55.200 54.940 0.260 RESID 40 (A): CB 18.800 18.800 18.654 0.146 RESID 40 (A): H 7.770 7.770 8.136 -0.366 RESID 41 (C): N 109.400 109.400 114.649 -5.249 RESID 41 (C): HA 4.510 4.510 4.546 -0.036 RESID 41 (C): C 172.200 172.200 175.951 -3.751 RESID 41 (C): CA 61.100 61.100 60.395 0.705 RESID 41 (C): CB 29.800 29.800 27.836 1.964 RESID 41 (C): H 7.080 7.080 7.976 -0.896 RESID 42 (T): N 100.100 100.100 111.192 -11.092 RESID 42 (T): HA 4.240 4.240 4.164 0.076 RESID 42 (T): C 173.500 173.500 174.594 -1.094 RESID 42 (T): CA 62.200 62.200 61.994 0.206 RESID 42 (T): CB 71.800 71.800 69.633 2.167 RESID 42 (T): H 6.800 6.800 7.351 -0.551 RESID 43 (D): N 123.000 123.000 125.235 -2.235 RESID 43 (D): HA 5.080 5.080 4.778 0.302 RESID 43 (D): CA 50.600 50.600 52.965 -2.365 RESID 43 (D): CB 42.000 42.000 40.934 1.066 RESID 43 (D): H 8.040 8.040 8.181 -0.141 RESID 44 (P): HA 3.960 3.960 4.182 -0.222 RESID 44 (P): C 176.300 176.300 177.744 -1.444 RESID 44 (P): CA 65.900 65.900 64.769 1.131 RESID 44 (P): CB 32.700 32.700 32.071 0.629 RESID 45 (N): N 112.700 112.700 116.726 -4.026 RESID 45 (N): HA 4.520 4.520 4.499 0.021 RESID 45 (N): C 175.900 175.900 176.479 -0.579 RESID 45 (N): CA 55.100 55.100 56.248 -1.148 RESID 45 (N): CB 38.900 38.900 37.961 0.939 RESID 45 (N): H 8.160 8.160 8.677 -0.517 RESID 46 (R): N 117.700 117.700 118.339 -0.639 RESID 46 (R): HA 4.250 4.250 4.218 0.032 RESID 46 (R): C 177.100 177.100 176.947 0.153 RESID 46 (R): CA 58.400 58.400 57.750 0.650 RESID 46 (R): CB 31.800 31.800 31.298 0.502 RESID 46 (R): H 7.940 7.940 7.619 0.321 RESID 47 (I): N 120.100 120.100 119.710 0.390 RESID 47 (I): HA 3.420 3.420 2.470 0.950 RESID 47 (I): C 177.400 177.400 176.012 1.388 RESID 47 (I): CA 64.400 64.400 64.138 0.262 RESID 47 (I): CB 39.500 39.500 37.578 1.922 RESID 47 (I): H 8.610 8.610 7.603 1.007 RESID 48 (N): N 112.100 112.100 118.306 -6.206 RESID 48 (N): HA 3.780 3.780 4.384 -0.604 RESID 48 (N): C 175.300 175.300 176.449 -1.149 RESID 48 (N): CA 54.400 54.400 55.136 -0.736 RESID 48 (N): CB 38.200 38.200 37.738 0.462 RESID 48 (N): H 7.440 7.440 7.720 -0.280 RESID 49 (R): N 115.600 115.600 117.754 -2.154 RESID 49 (R): HA 4.120 4.120 4.087 0.033 RESID 49 (R): C 174.700 174.700 176.249 -1.549 RESID 49 (R): CA 55.900 55.900 58.130 -2.230 RESID 49 (R): CB 29.900 29.900 29.045 0.855 RESID 49 (R): H 7.370 7.370 8.156 -0.786 RESID 50 (W): N 112.500 112.500 116.891 -4.391 RESID 50 (W): HA 4.860 4.860 4.948 -0.088 RESID 50 (W): C 173.400 173.400 175.870 -2.470 RESID 50 (W): CA 55.800 55.800 57.562 -1.762 RESID 50 (W): CB 31.500 31.500 29.820 1.680 RESID 50 (W): H 6.860 6.860 7.099 -0.239 RESID 51 (F): N 126.400 126.400 119.781 6.619 RESID 51 (F): HA 4.690 4.690 4.901 -0.211 RESID 51 (F): C 173.000 173.000 174.457 -1.457 RESID 51 (F): CA 55.000 55.000 55.979 -0.979 RESID 51 (F): CB 37.600 37.600 41.743 -4.143 RESID 51 (F): H 7.830 7.830 7.527 0.303 RESID 52 (I): N 126.800 126.800 121.310 5.490 RESID 52 (I): HA 3.760 3.760 3.915 -0.155 RESID 52 (I): C 172.600 172.600 174.790 -2.190 RESID 52 (I): CA 59.900 59.900 60.562 -0.661 RESID 52 (I): CB 41.600 41.600 38.009 3.591 RESID 52 (I): H 6.010 6.010 6.951 -0.941 RESID 53 (E): N 124.400 124.400 127.108 -2.708 RESID 53 (E): HA 3.850 3.850 4.288 -0.438 RESID 53 (E): CA 54.800 54.800 54.189 0.611 RESID 53 (E): CB 31.700 31.700 29.022 2.678 RESID 53 (E): H 8.280 8.280 8.486 -0.206 RESID 54 (P): HA 4.920 4.920 4.764 0.156 RESID 54 (P): C 175.500 175.500 176.476 -0.976 RESID 54 (P): CA 62.000 62.000 62.033 -0.033 RESID 54 (P): CB 31.800 31.800 31.872 -0.073 RESID 55 (K): N 120.200 120.200 124.646 -4.446 RESID 55 (K): HA 4.780 4.780 4.329 0.451 RESID 55 (K): C 176.000 176.000 176.577 -0.577 RESID 55 (K): CA 54.200 54.200 56.591 -2.391 RESID 55 (K): CB 35.300 35.300 33.929 1.371 RESID 55 (K): H 8.370 8.370 8.307 0.063 RESID 56 (G): N 109.400 109.400 109.344 0.056 RESID 56 (G): C 171.400 171.400 174.102 -2.702 RESID 56 (G): CA 45.400 45.400 44.759 0.641 RESID 56 (G): H 8.640 8.640 7.942 0.698 RESID 57 (D): N 123.800 123.800 122.025 1.775 RESID 57 (D): HA 4.900 4.900 4.571 0.329 RESID 57 (D): C 175.600 175.600 177.341 -1.741 RESID 57 (D): CA 52.400 52.400 56.549 -4.149 RESID 57 (D): CB 40.700 40.700 41.340 -0.639 RESID 57 (D): H 7.790 7.790 8.262 -0.472 RESID 58 (L): N 122.800 122.800 112.823 9.977 RESID 58 (L): HA 4.270 4.270 3.935 0.335 RESID 58 (L): C 173.700 173.700 175.405 -1.705 RESID 58 (L): CA 54.500 54.500 55.867 -1.367 RESID 58 (L): CB 38.300 38.300 40.886 -2.586 RESID 58 (L): H 8.330 8.330 7.708 0.622 RESID 59 (R): N 121.800 121.800 117.461 4.339 RESID 59 (R): HA 4.710 4.710 4.564 0.146 RESID 59 (R): CA 54.100 54.100 53.615 0.485 RESID 59 (R): CB 31.800 31.800 31.115 0.685 RESID 59 (R): H 8.120 8.120 7.645 0.475 RESID 60 (E): N 122.800 122.800 123.502 -0.702 RESID 60 (E): HA 3.870 3.870 4.087 -0.217 RESID 60 (E): C 177.200 177.200 177.122 0.078 RESID 60 (E): CA 60.000 60.000 57.990 2.010 RESID 60 (E): CB 30.200 30.200 29.220 0.980 RESID 60 (E): H 9.130 9.130 8.880 0.250 RESID 61 (G): N 117.100 117.100 114.763 2.337 RESID 61 (G): C 174.900 174.900 174.450 0.450 RESID 61 (G): CA 45.600 45.600 44.637 0.963 RESID 61 (G): H 8.710 8.710 8.293 0.417 RESID 62 (G): N 110.300 110.300 110.213 0.087 RESID 62 (G): C 174.200 174.200 172.444 1.756 RESID 62 (G): CA 43.400 43.400 43.950 -0.550 RESID 62 (G): H 8.760 8.760 8.274 0.486 RESID 63 (N): N 117.800 117.800 116.193 1.607 RESID 63 (N): HA 5.490 5.490 5.623 -0.133 RESID 63 (N): C 171.400 171.400 174.592 -3.192 RESID 63 (N): CA 52.900 52.900 52.177 0.723 RESID 63 (N): CB 41.500 41.500 42.849 -1.349 RESID 63 (N): H 8.890 8.890 8.177 0.713 RESID 64 (F): N 113.500 113.500 118.157 -4.657 RESID 64 (F): HA 5.500 5.500 5.676 -0.176 RESID 64 (F): C 173.200 173.200 173.989 -0.789 RESID 64 (F): CA 55.900 55.900 54.821 1.079 RESID 64 (F): CB 44.600 44.600 42.360 2.240 RESID 64 (F): H 8.700 8.700 8.870 -0.170 RESID 65 (A): N 122.200 122.200 121.499 0.701 RESID 65 (A): HA 4.350 4.350 4.543 -0.193 RESID 65 (A): C 176.000 176.000 175.527 0.473 RESID 65 (A): CA 52.500 52.500 51.645 0.855 RESID 65 (A): CB 21.800 21.800 20.877 0.923 RESID 65 (A): H 8.690 8.690 8.208 0.482 RESID 66 (L): N 123.800 123.800 123.607 0.193 RESID 66 (L): HA 4.520 4.520 4.579 -0.059 RESID 66 (L): C 175.800 175.800 177.698 -1.898 RESID 66 (L): CA 52.500 52.500 53.911 -1.411 RESID 66 (L): CB 42.400 42.400 42.950 -0.550 RESID 66 (L): H 8.350 8.350 8.269 0.081 RESID 67 (Q): N 127.400 127.400 121.279 6.121 RESID 67 (Q): HA 3.900 3.900 4.030 -0.130 RESID 67 (Q): C 176.600 176.600 176.679 -0.079 RESID 67 (Q): CA 57.800 57.800 56.496 1.304 RESID 67 (Q): CB 28.000 28.000 28.477 -0.478 RESID 67 (Q): H 8.590 8.590 8.544 0.046 RESID 68 (G): N 114.800 114.800 116.554 -1.754 RESID 68 (G): C 173.700 173.700 174.262 -0.562 RESID 68 (G): CA 45.700 45.700 45.837 -0.137 RESID 68 (G): H 8.920 8.920 8.760 0.160 RESID 69 (N): N 124.000 124.000 117.956 6.044 RESID 69 (N): HA 4.600 4.600 4.228 0.372 RESID 69 (N): C 173.300 173.300 172.644 0.656 RESID 69 (N): CA 52.900 52.900 53.477 -0.577 RESID 69 (N): CB 41.600 41.600 39.369 2.231 RESID 69 (N): H 8.360 8.360 7.544 0.816 RESID 70 (A): N 127.200 127.200 118.451 8.749 RESID 70 (A): HA 4.170 4.170 4.481 -0.311 RESID 70 (A): C 174.500 174.500 174.902 -0.402 RESID 70 (A): CA 52.500 52.500 49.911 2.588 RESID 70 (A): CB 18.600 18.600 21.140 -2.540 RESID 70 (A): H 8.930 8.930 7.344 1.586 RESID 71 (S): N 111.000 111.000 114.121 -3.121 RESID 71 (S): HA 4.170 4.170 4.408 -0.238 RESID 71 (S): C 170.900 170.900 172.930 -2.030 RESID 71 (S): CA 56.300 56.300 56.489 -0.189 RESID 71 (S): CB 66.600 66.600 64.969 1.631 RESID 71 (S): H 7.980 7.980 8.143 -0.163 RESID 72 (G): N 102.700 102.700 109.782 -7.082 RESID 72 (G): C 171.700 171.700 171.806 -0.106 RESID 72 (G): CA 46.200 46.200 44.877 1.323 RESID 72 (G): H 6.940 6.940 7.347 -0.407 RESID 73 (D): N 117.900 117.900 121.143 -3.243 RESID 73 (D): HA 5.430 5.430 4.976 0.454 RESID 73 (D): C 176.100 176.100 176.327 -0.227 RESID 73 (D): CA 52.700 52.700 53.529 -0.829 RESID 73 (D): CB 43.600 43.600 42.230 1.370 RESID 73 (D): H 8.770 8.770 8.417 0.353 RESID 74 (I): N 120.200 120.200 120.477 -0.277 RESID 74 (I): HA 4.530 4.530 4.342 0.188 RESID 74 (I): C 175.600 175.600 176.615 -1.015 RESID 74 (I): CA 61.700 61.700 59.196 2.504 RESID 74 (I): CB 36.700 36.700 35.275 1.425 RESID 74 (I): H 8.060 8.060 8.355 -0.295 RESID 75 (L): N 130.400 130.400 127.750 2.650 RESID 75 (L): HA 4.330 4.330 4.167 0.163 RESID 75 (L): C 178.100 178.100 177.731 0.369 RESID 75 (L): CA 57.000 57.000 57.526 -0.526 RESID 75 (L): CB 42.000 42.000 42.467 -0.467 RESID 75 (L): H 8.710 8.710 8.177 0.533 RESID 76 (R): N 115.700 115.700 118.189 -2.489 RESID 76 (R): HA 4.840 4.840 4.864 -0.024 RESID 76 (R): C 174.900 174.900 173.947 0.953 RESID 76 (R): CA 54.700 54.700 55.197 -0.497 RESID 76 (R): CB 33.900 33.900 33.035 0.865 RESID 76 (R): H 8.130 8.130 8.309 -0.179 RESID 77 (C): N 127.100 127.100 124.786 2.314 RESID 77 (C): HA 5.130 5.130 5.126 0.004 RESID 77 (C): C 171.700 171.700 174.718 -3.018 RESID 77 (C): CA 54.600 54.600 56.224 -1.624 RESID 77 (C): CB 33.000 33.000 29.448 3.552 RESID 77 (C): H 10.630 10.630 9.106 1.524 RESID 78 (E): N 128.200 128.200 125.372 2.828 RESID 78 (E): HA 4.950 4.950 4.766 0.184 RESID 78 (E): CA 52.100 52.100 52.920 -0.820 RESID 78 (E): CB 30.500 30.500 31.254 -0.754 RESID 78 (E): H 9.460 9.460 9.029 0.431 RESID 79 (P): HA 2.780 2.780 3.188 -0.408 RESID 79 (P): CA 60.500 60.500 60.887 -0.387 RESID 79 (P): CB 31.600 31.600 31.078 0.521 RESID 80 (P): HA 2.250 2.250 3.112 -0.862 RESID 80 (P): C 171.400 171.400 175.895 -4.495 RESID 80 (P): CA 63.700 63.700 61.762 1.938 RESID 80 (P): CB 30.500 30.500 31.968 -1.468 RESID 81 (R): N 113.700 113.700 118.689 -4.989 RESID 81 (R): HA 4.700 4.700 4.506 0.194 RESID 81 (R): C 176.500 176.500 176.459 0.041 RESID 81 (R): CA 57.400 57.400 56.950 0.451 RESID 81 (R): CB 34.200 34.200 31.209 2.991 RESID 81 (R): H 7.640 7.640 7.618 0.022 RESID 82 (R): N 121.000 121.000 116.921 4.079 RESID 82 (R): HA 5.700 5.700 5.515 0.185 RESID 82 (R): C 172.700 172.700 174.425 -1.725 RESID 82 (R): CA 55.900 55.900 54.554 1.346 RESID 82 (R): CB 34.100 34.100 34.025 0.075 RESID 82 (R): H 7.710 7.710 7.991 -0.281 RESID 83 (L): N 130.800 130.800 125.108 5.692 RESID 83 (L): HA 5.250 5.250 5.462 -0.212 RESID 83 (L): C 174.000 174.000 175.118 -1.118 RESID 83 (L): CA 53.700 53.700 54.409 -0.709 RESID 83 (L): CB 47.100 47.100 45.401 1.699 RESID 83 (L): H 9.080 9.080 9.092 -0.012 RESID 84 (T): N 124.200 124.200 125.375 -1.175 RESID 84 (T): HA 5.340 5.340 5.100 0.240 RESID 84 (T): C 174.100 174.100 173.835 0.265 RESID 84 (T): CA 62.700 62.700 62.804 -0.104 RESID 84 (T): CB 69.600 69.600 69.198 0.402 RESID 84 (T): H 9.310 9.310 8.477 0.833 RESID 85 (I): N 121.600 121.600 123.673 -2.073 RESID 85 (I): HA 5.630 5.630 4.914 0.716 RESID 85 (I): C 175.000 175.000 174.380 0.620 RESID 85 (I): CA 59.300 59.300 58.689 0.611 RESID 85 (I): CB 40.900 40.900 41.419 -0.519 RESID 85 (I): H 9.700 9.700 8.890 0.810 RESID 86 (S): N 117.900 117.900 116.595 1.305 RESID 86 (S): HA 5.270 5.270 4.696 0.574 RESID 86 (S): C 172.200 172.200 174.177 -1.977 RESID 86 (S): CA 57.600 57.600 59.496 -1.896 RESID 86 (S): CB 65.700 65.700 64.658 1.042 RESID 86 (S): H 9.290 9.290 8.319 0.971 RESID 87 (W): N 120.000 120.000 123.035 -3.035 RESID 87 (W): HA 5.130 5.130 4.964 0.166 RESID 87 (W): C 175.500 175.500 173.714 1.786 RESID 87 (W): CA 57.900 57.900 57.445 0.455 RESID 87 (W): CB 31.500 31.500 32.030 -0.530 RESID 87 (W): H 7.790 7.790 8.482 -0.692 RESID 88 (V): N 132.200 132.200 127.998 4.202 RESID 88 (V): HA 4.460 4.460 4.324 0.136 RESID 88 (V): C 175.100 175.100 173.984 1.116 RESID 88 (V): CA 62.000 62.000 61.348 0.652 RESID 88 (V): CB 32.500 32.500 31.590 0.910 RESID 88 (V): H 9.620 9.620 8.422 1.198 RESID 89 (Y): N 130.300 130.300 129.305 0.995 RESID 89 (Y): HA 4.440 4.440 4.644 -0.204 RESID 89 (Y): C 173.900 173.900 175.268 -1.368 RESID 89 (Y): CA 56.800 56.800 57.911 -1.111 RESID 89 (Y): CB 42.100 42.100 41.232 0.868 RESID 89 (Y): H 9.670 9.670 7.964 1.706 RESID 90 (E): N 127.100 127.100 124.739 2.361 RESID 90 (E): HA 3.940 3.940 4.343 -0.403 RESID 90 (E): C 176.700 176.700 177.905 -1.205 RESID 90 (E): CA 58.300 58.300 57.555 0.745 RESID 90 (E): CB 29.200 29.200 30.171 -0.971 RESID 90 (E): H 8.080 8.080 8.096 -0.016 RESID 91 (G): N 113.100 113.100 108.035 5.065 RESID 91 (G): C 173.900 173.900 174.329 -0.429 RESID 91 (G): CA 45.200 45.200 45.743 -0.543 RESID 91 (G): H 8.850 8.850 8.852 -0.002 RESID 92 (K): N 120.100 120.100 119.813 0.287 RESID 92 (K): HA 4.990 4.990 4.759 0.231 RESID 92 (K): CA 52.500 52.500 52.761 -0.261 RESID 92 (K): CB 33.200 33.200 32.030 1.170 RESID 92 (K): H 8.270 8.270 7.970 0.300 RESID 93 (P): HA 4.620 4.620 4.379 0.241 RESID 93 (P): C 176.700 176.700 176.434 0.266 RESID 93 (P): CA 62.400 62.400 62.886 -0.486 RESID 93 (P): CB 31.400 31.400 32.381 -0.981 RESID 94 (D): N 124.500 124.500 117.004 7.496 RESID 94 (D): HA 4.860 4.860 5.084 -0.224 RESID 94 (D): C 177.100 177.100 175.827 1.273 RESID 94 (D): CA 55.900 55.900 54.013 1.887 RESID 94 (D): CB 40.500 40.500 42.577 -2.076 RESID 94 (D): H 8.850 8.850 8.521 0.329 RESID 95 (S): N 118.600 118.600 112.511 6.089 RESID 95 (S): HA 5.280 5.280 4.884 0.396 RESID 95 (S): C 173.700 173.700 172.057 1.643 RESID 95 (S): CA 57.900 57.900 58.135 -0.235 RESID 95 (S): CB 65.600 65.600 65.785 -0.185 RESID 95 (S): H 9.260 9.260 8.546 0.714 RESID 96 (E): N 124.100 124.100 122.247 1.853 RESID 96 (E): HA 5.180 5.180 4.960 0.221 RESID 96 (E): C 172.400 172.400 174.258 -1.858 RESID 96 (E): CA 57.200 57.200 55.203 1.997 RESID 96 (E): CB 36.100 36.100 33.691 2.409 RESID 96 (E): H 8.620 8.620 7.966 0.654 RESID 97 (V): N 128.100 128.100 126.156 1.944 RESID 97 (V): HA 4.770 4.770 4.787 -0.017 RESID 97 (V): C 173.100 173.100 174.564 -1.464 RESID 97 (V): CA 60.100 60.100 60.454 -0.354 RESID 97 (V): CB 34.200 34.200 34.327 -0.127 RESID 97 (V): H 9.180 9.180 8.685 0.495 RESID 98 (E): N 126.200 126.200 124.128 2.072 RESID 98 (E): HA 5.580 5.580 5.113 0.467 RESID 98 (E): C 172.100 172.100 174.483 -2.383 RESID 98 (E): CA 54.200 54.200 54.516 -0.316 RESID 98 (E): CB 35.200 35.200 33.580 1.620 RESID 98 (E): H 9.300 9.300 8.805 0.495 RESID 99 (L): N 128.600 128.600 125.369 3.231 RESID 99 (L): HA 5.080 5.080 4.947 0.133 RESID 99 (L): C 175.100 175.100 174.714 0.386 RESID 99 (L): CA 52.700 52.700 53.609 -0.909 RESID 99 (L): CB 46.400 46.400 45.141 1.259 RESID 99 (L): H 9.330 9.330 8.683 0.647 RESID 100 (R): N 124.700 124.700 125.714 -1.014 RESID 100 (R): HA 5.390 5.390 4.904 0.486 RESID 100 (R): C 175.400 175.400 174.520 0.880 RESID 100 (R): CA 54.600 54.600 54.743 -0.143 RESID 100 (R): CB 34.100 34.100 33.548 0.552 RESID 100 (R): H 9.430 9.430 8.698 0.732 RESID 101 (L): N 122.900 122.900 125.241 -2.341 RESID 101 (L): HA 5.620 5.620 5.742 -0.122 RESID 101 (L): C 177.100 177.100 175.577 1.523 RESID 101 (L): CA 53.000 53.000 53.583 -0.583 RESID 101 (L): CB 44.900 44.900 46.052 -1.152 RESID 101 (L): H 9.120 9.120 8.441 0.679 RESID 102 (S): N 113.800 113.800 116.634 -2.834 RESID 102 (S): HA 4.690 4.690 4.633 0.057 RESID 102 (S): C 172.700 172.700 172.560 0.140 RESID 102 (S): CA 57.000 57.000 57.034 -0.034 RESID 102 (S): CB 65.700 65.700 65.866 -0.166 RESID 102 (S): H 8.770 8.770 8.539 0.231 RESID 103 (E): N 123.400 123.400 124.638 -1.238 RESID 103 (E): HA 4.440 4.440 4.406 0.034 RESID 103 (E): C 176.600 176.600 176.300 0.300 RESID 103 (E): CA 57.500 57.500 57.697 -0.197 RESID 103 (E): CB 30.200 30.200 30.212 -0.012 RESID 103 (E): H 9.200 9.200 8.555 0.645 RESID 104 (E): N 126.500 126.500 123.978 2.522 RESID 104 (E): HA 4.450 4.450 4.525 -0.075 RESID 104 (E): C 175.600 175.600 177.044 -1.444 RESID 104 (E): CA 55.700 55.700 55.828 -0.128 RESID 104 (E): CB 31.300 31.300 31.098 0.202 RESID 104 (E): H 8.110 8.110 8.331 -0.221 RESID 105 (G): N 118.000 118.000 118.112 -0.112 RESID 105 (G): C 174.700 174.700 174.605 0.095 RESID 105 (G): CA 47.100 47.100 47.034 0.066 RESID 105 (G): H 9.030 9.030 8.755 0.275 RESID 106 (D): N 126.200 126.200 125.946 0.254 RESID 106 (D): HA 4.750 4.750 4.875 -0.125 RESID 106 (D): C 175.600 175.600 176.678 -1.078 RESID 106 (D): CA 54.300 54.300 53.518 0.782 RESID 106 (D): CB 40.800 40.800 41.750 -0.950 RESID 106 (D): H 8.800 8.800 8.637 0.163 RESID 107 (G): N 109.500 109.500 108.207 1.293 RESID 107 (G): C 174.400 174.400 173.100 1.300 RESID 107 (G): CA 44.800 44.800 44.817 -0.017 RESID 107 (G): H 8.040 8.040 7.938 0.102 RESID 108 (T): N 120.400 120.400 115.367 5.033 RESID 108 (T): HA 4.970 4.970 4.938 0.032 RESID 108 (T): C 173.000 173.000 172.656 0.344 RESID 108 (T): CA 63.500 63.500 62.696 0.805 RESID 108 (T): CB 73.000 73.000 72.631 0.369 RESID 108 (T): H 9.010 9.010 8.609 0.401 RESID 109 (L): N 129.000 129.000 127.973 1.027 RESID 109 (L): HA 4.790 4.790 5.354 -0.564 RESID 109 (L): C 173.500 173.500 174.373 -0.873 RESID 109 (L): CA 54.300 54.300 53.653 0.647 RESID 109 (L): CB 42.900 42.900 44.529 -1.629 RESID 109 (L): H 9.410 9.410 8.938 0.472 RESID 110 (L): N 132.200 132.200 128.354 3.846 RESID 110 (L): HA 4.820 4.820 5.559 -0.739 RESID 110 (L): C 174.100 174.100 174.909 -0.809 RESID 110 (L): CA 54.900 54.900 53.569 1.331 RESID 110 (L): CB 45.300 45.300 45.056 0.244 RESID 110 (L): H 9.430 9.430 8.895 0.535 RESID 111 (E): N 125.800 125.800 126.701 -0.901 RESID 111 (E): HA 5.530 5.530 4.938 0.592 RESID 111 (E): C 173.500 173.500 174.921 -1.421 RESID 111 (E): CA 54.500 54.500 54.750 -0.250 RESID 111 (E): CB 33.100 33.100 31.440 1.660 RESID 111 (E): H 8.970 8.970 8.860 0.110 RESID 112 (L): N 127.300 127.300 128.672 -1.372 RESID 112 (L): HA 5.030 5.030 5.169 -0.139 RESID 112 (L): C 173.700 173.700 175.142 -1.442 RESID 112 (L): CA 53.200 53.200 53.364 -0.164 RESID 112 (L): CB 45.400 45.400 44.229 1.171 RESID 112 (L): H 8.950 8.950 8.539 0.411 RESID 113 (E): N 127.900 127.900 127.784 0.116 RESID 113 (E): HA 5.750 5.750 5.277 0.473 RESID 113 (E): C 174.200 174.200 175.122 -0.922 RESID 113 (E): CA 52.900 52.900 54.767 -1.867 RESID 113 (E): CB 33.300 33.300 31.840 1.460 RESID 113 (E): H 9.350 9.350 8.564 0.786 RESID 114 (H): N 128.200 128.200 124.665 3.535 RESID 114 (H): HA 5.240 5.240 5.050 0.190 RESID 114 (H): C 173.900 173.900 172.923 0.977 RESID 114 (H): CA 54.300 54.300 54.611 -0.311 RESID 114 (H): CB 34.600 34.600 33.057 1.543 RESID 114 (H): H 8.770 8.770 8.176 0.594 RESID 115 (A): N 128.600 128.600 130.693 -2.093 RESID 115 (A): HA 5.150 5.150 5.587 -0.437 RESID 115 (A): C 175.400 175.400 175.525 -0.125 RESID 115 (A): CA 50.100 50.100 50.487 -0.387 RESID 115 (A): CB 22.500 22.500 21.887 0.613 RESID 115 (A): H 9.360 9.360 8.461 0.899 RESID 116 (T): N 115.800 115.800 118.538 -2.738 RESID 116 (T): HA 4.960 4.960 4.750 0.210 RESID 116 (T): C 172.200 172.200 174.949 -2.749 RESID 116 (T): CA 58.800 58.800 59.982 -1.182 RESID 116 (T): CB 69.200 69.200 70.783 -1.583 RESID 116 (T): H 8.760 8.760 8.158 0.602 RESID 117 (T): N 116.000 116.000 115.874 0.126 RESID 117 (T): HA 4.390 4.390 4.386 0.004 RESID 117 (T): C 174.400 174.400 175.171 -0.771 RESID 117 (T): CA 62.900 62.900 63.000 -0.100 RESID 117 (T): CB 68.800 68.800 69.090 -0.290 RESID 117 (T): H 8.460 8.460 8.763 -0.303 RESID 118 (S): N 116.400 116.400 118.543 -2.143 RESID 118 (S): HA 4.890 4.890 4.636 0.254 RESID 118 (S): C 174.700 174.700 174.541 0.159 RESID 118 (S): CA 55.400 55.400 57.432 -2.032 RESID 118 (S): CB 63.000 63.000 64.267 -1.267 RESID 118 (S): H 7.730 7.730 7.515 0.215 RESID 119 (E): N 130.300 130.300 127.583 2.717 RESID 119 (E): HA 3.940 3.940 3.906 0.034 RESID 119 (E): C 178.400 178.400 178.509 -0.109 RESID 119 (E): CA 59.900 59.900 60.512 -0.612 RESID 119 (E): CB 29.700 29.700 29.633 0.067 RESID 119 (E): H 9.000 9.000 9.171 -0.171 RESID 120 (Q): N 117.300 117.300 117.690 -0.390 RESID 120 (Q): HA 4.120 4.120 4.044 0.076 RESID 120 (Q): C 177.900 177.900 177.998 -0.098 RESID 120 (Q): CA 58.400 58.400 58.710 -0.310 RESID 120 (Q): CB 28.000 28.000 28.026 -0.026 RESID 120 (Q): H 8.410 8.410 8.563 -0.153 RESID 121 (M): N 118.300 118.300 119.936 -1.636 RESID 121 (M): HA 4.240 4.240 4.100 0.140 RESID 121 (M): C 176.400 176.400 178.193 -1.793 RESID 121 (M): CA 57.300 57.300 58.396 -1.096 RESID 121 (M): CB 32.400 32.400 32.225 0.175 RESID 121 (M): H 7.640 7.640 7.964 -0.324 RESID 122 (L): N 118.700 118.700 119.152 -0.452 RESID 122 (L): HA 3.630 3.630 3.861 -0.231 RESID 122 (L): C 177.100 177.100 179.204 -2.104 RESID 122 (L): CA 58.300 58.300 57.811 0.489 RESID 122 (L): CB 41.900 41.900 41.659 0.241 RESID 122 (L): H 7.470 7.470 7.948 -0.478 RESID 123 (V): N 114.600 114.600 118.371 -3.771 RESID 123 (V): HA 3.360 3.360 3.612 -0.252 RESID 123 (V): C 176.700 176.700 177.970 -1.270 RESID 123 (V): CA 66.600 66.600 66.094 0.506 RESID 123 (V): CB 31.800 31.800 30.815 0.985 RESID 123 (V): H 7.040 7.040 7.534 -0.494 RESID 124 (E): N 116.700 116.700 120.727 -4.027 RESID 124 (E): HA 3.900 3.900 3.808 0.092 RESID 124 (E): C 180.700 180.700 178.947 1.753 RESID 124 (E): CA 59.300 59.300 59.824 -0.524 RESID 124 (E): CB 29.900 29.900 29.730 0.170 RESID 124 (E): H 7.200 7.200 8.300 -1.100 RESID 125 (V): N 114.700 114.700 114.868 -0.168 RESID 125 (V): HA 3.930 3.930 3.653 0.277 RESID 125 (V): C 177.900 177.900 177.768 0.132 RESID 125 (V): CA 63.800 63.800 65.032 -1.232 RESID 125 (V): CB 30.400 30.400 30.031 0.369 RESID 125 (V): H 8.620 8.620 7.956 0.664 RESID 126 (G): N 112.200 112.200 109.401 2.799 RESID 126 (G): C 174.800 174.800 175.805 -1.005 RESID 126 (G): CA 47.200 47.200 46.852 0.348 RESID 126 (G): H 7.750 7.750 7.514 0.236 RESID 127 (V): N 119.100 119.100 121.772 -2.672 RESID 127 (V): HA 3.510 3.510 3.693 -0.183 RESID 127 (V): C 179.100 179.100 177.928 1.172 RESID 127 (V): CA 67.400 67.400 65.655 1.745 RESID 127 (V): CB 32.500 32.500 31.538 0.962 RESID 127 (V): H 7.680 7.680 7.782 -0.102 RESID 128 (G): N 106.300 106.300 108.172 -1.872 RESID 128 (G): C 177.900 177.900 175.392 2.508 RESID 128 (G): CA 47.300 47.300 47.025 0.275 RESID 128 (G): H 8.210 8.210 8.114 0.096 RESID 129 (W): N 122.500 122.500 121.416 1.084 RESID 129 (W): HA 4.890 4.890 4.145 0.745 RESID 129 (W): C 179.100 179.100 178.836 0.264 RESID 129 (W): CA 59.800 59.800 59.263 0.537 RESID 129 (W): CB 30.100 30.100 29.181 0.919 RESID 129 (W): H 8.880 8.880 7.661 1.219 RESID 130 (E): N 119.000 119.000 119.682 -0.682 RESID 130 (E): HA 4.020 4.020 3.931 0.089 RESID 130 (E): C 179.300 179.300 179.140 0.160 RESID 130 (E): CA 62.900 62.900 59.408 3.491 RESID 130 (E): CB 30.600 30.600 29.153 1.447 RESID 130 (E): H 8.210 8.210 7.582 0.628 RESID 131 (M): N 117.100 117.100 117.342 -0.242 RESID 131 (M): HA 4.330 4.330 3.866 0.464 RESID 131 (M): C 178.500 178.500 178.312 0.188 RESID 131 (M): CA 57.700 57.700 56.861 0.839 RESID 131 (M): CB 30.600 30.600 31.402 -0.802 RESID 131 (M): H 8.210 8.210 7.824 0.386 RESID 132 (A): N 121.400 121.400 123.231 -1.831 RESID 132 (A): HA 4.720 4.720 4.226 0.494 RESID 132 (A): C 180.900 180.900 179.315 1.585 RESID 132 (A): CA 55.700 55.700 55.362 0.338 RESID 132 (A): CB 18.200 18.200 18.191 0.009 RESID 132 (A): H 7.910 7.910 8.279 -0.369 RESID 133 (L): N 117.200 117.200 117.554 -0.354 RESID 133 (L): HA 4.150 4.150 3.850 0.300 RESID 133 (L): C 180.300 180.300 179.150 1.150 RESID 133 (L): CA 57.300 57.300 57.043 0.257 RESID 133 (L): CB 40.600 40.600 40.256 0.344 RESID 133 (L): H 9.190 9.190 7.911 1.279 RESID 134 (D): N 122.600 122.600 120.807 1.793 RESID 134 (D): HA 4.580 4.580 4.323 0.257 RESID 134 (D): C 179.900 179.900 178.407 1.493 RESID 134 (D): CA 57.800 57.800 57.138 0.662 RESID 134 (D): CB 39.800 39.800 40.741 -0.941 RESID 134 (D): H 7.930 7.930 7.701 0.229 RESID 135 (F): N 119.300 119.300 118.132 1.168 RESID 135 (F): HA 4.580 4.580 4.366 0.214 RESID 135 (F): C 178.000 178.000 177.743 0.257 RESID 135 (F): CA 61.700 61.700 59.656 2.044 RESID 135 (F): CB 39.400 39.400 38.411 0.989 RESID 135 (F): H 7.690 7.690 7.917 -0.227 RESID 136 (L): N 124.400 124.400 122.567 1.833 RESID 136 (L): HA 3.200 3.200 3.493 -0.292 RESID 136 (L): C 178.800 178.800 178.450 0.350 RESID 136 (L): CA 58.400 58.400 57.293 1.107 RESID 136 (L): CB 38.800 38.800 40.748 -1.948 RESID 136 (L): H 7.930 7.930 7.717 0.213 RESID 137 (G): N 104.200 104.200 106.546 -2.346 RESID 137 (G): C 176.100 176.100 176.216 -0.116 RESID 137 (G): CA 47.900 47.900 47.633 0.267 RESID 137 (G): H 8.340 8.340 8.291 0.049 RESID 138 (M): N 119.300 119.300 120.908 -1.608 RESID 138 (M): HA 4.090 4.090 4.128 -0.038 RESID 138 (M): C 177.700 177.700 178.093 -0.393 RESID 138 (M): CA 59.400 59.400 59.042 0.358 RESID 138 (M): CB 34.500 34.500 32.698 1.802 RESID 138 (M): H 7.550 7.550 7.896 -0.346 RESID 139 (F): N 120.400 120.400 120.349 0.051 RESID 139 (F): HA 4.380 4.380 4.285 0.095 RESID 139 (F): C 179.100 179.100 177.772 1.328 RESID 139 (F): CA 60.800 60.800 61.386 -0.587 RESID 139 (F): CB 39.200 39.200 39.195 0.005 RESID 139 (F): H 8.600 8.600 7.826 0.774 RESID 140 (I): N 121.300 121.300 118.045 3.255 RESID 140 (I): HA 3.420 3.420 3.746 -0.326 RESID 140 (I): C 177.500 177.500 177.065 0.435 RESID 140 (I): CA 63.100 63.100 63.696 -0.596 RESID 140 (I): CB 37.100 37.100 38.336 -1.236 RESID 140 (I): H 8.780 8.780 8.189 0.591 RESID 141 (R): N 116.500 116.500 117.818 -1.318 RESID 141 (R): HA 4.220 4.220 4.219 0.001 RESID 141 (R): C 176.700 176.700 177.206 -0.506 RESID 141 (R): CA 57.500 57.500 57.154 0.346 RESID 141 (R): CB 31.500 31.500 30.790 0.710 RESID 141 (R): H 7.730 7.730 7.872 -0.142 RESID 142 (G): N 106.800 106.800 107.992 -1.192 RESID 142 (G): C 174.900 174.900 174.308 0.592 RESID 142 (G): CA 45.700 45.700 44.968 0.732 RESID 142 (G): H 7.570 7.570 8.010 -0.440 RESID 143 (D): N 119.400 119.400 120.574 -1.174 RESID 143 (D): HA 4.780 4.780 4.659 0.121 RESID 143 (D): C 175.400 175.400 176.718 -1.318 RESID 143 (D): CA 54.200 54.200 54.185 0.015 RESID 143 (D): CB 42.100 42.100 41.279 0.821 RESID 143 (D): H 8.290 8.290 8.158 0.132 RESID 144 (L): N 121.300 121.300 121.803 -0.503 RESID 144 (L): HA 4.810 4.810 4.684 0.126 RESID 144 (L): CA 52.800 52.800 52.418 0.382 RESID 144 (L): CB 42.500 42.500 41.706 0.794 RESID 144 (L): H 8.010 8.010 7.472 0.538 RESID 145 (P): HA 4.480 4.480 4.432 0.048 RESID 145 (P): C 177.600 177.600 177.086 0.514 RESID 145 (P): CA 63.500 63.500 64.102 -0.602 RESID 145 (P): CB 32.200 32.200 32.318 -0.118 RESID 146 (G): N 108.900 108.900 104.961 3.939 RESID 146 (G): C 174.300 174.300 173.269 1.031 RESID 146 (G): CA 45.100 45.100 45.063 0.037 RESID 146 (G): H 8.530 8.530 8.208 0.322 RESID 147 (G): N 108.800 108.800 108.260 0.540 RESID 147 (G): CA 44.500 44.500 42.568 1.932 RESID 147 (G): H 8.080 8.080 7.715 0.365 RESID 148 (P): HA 4.440 4.440 4.270 0.170 RESID 148 (P): C 176.800 176.800 175.682 1.118 RESID 148 (P): CA 63.000 63.000 64.043 -1.043 RESID 148 (P): CB 32.100 32.100 31.354 0.746 RESID 149 (V): N 121.400 121.400 112.331 9.069 RESID 149 (V): HA 4.390 4.390 4.465 -0.075 RESID 149 (V): CA 59.800 59.800 58.066 1.734 RESID 149 (V): CB 32.600 32.600 32.751 -0.151 RESID 149 (V): H 8.220 8.220 7.137 1.083 RESID 150 (P): HA 4.380 4.380 4.354 0.026 RESID 150 (P): C 177.200 177.200 177.063 0.137 RESID 150 (P): CA 63.300 63.300 65.551 -2.251 RESID 150 (P): CB 32.100 32.100 32.449 -0.349 RESID 151 (E): N 120.700 120.700 114.905 5.795 RESID 151 (E): HA 4.170 4.170 4.430 -0.260 RESID 151 (E): CA 57.400 57.400 56.752 0.648 RESID 151 (E): CB 29.900 29.900 29.708 0.192 RESID 151 (E): H 8.620 8.620 8.122 0.498 RESID 152 (D): N 119.900 119.900 121.444 -1.544 RESID 152 (D): HA 4.570 4.570 4.958 -0.388 RESID 152 (D): C 176.000 176.000 175.763 0.237 RESID 152 (D): CA 54.200 54.200 54.243 -0.043 RESID 152 (D): CB 41.000 41.000 39.396 1.604 RESID 152 (D): H 8.250 8.250 8.551 -0.301 RESID 153 (A): N 124.000 124.000 122.014 1.986 RESID 153 (A): HA 4.270 4.270 4.306 -0.036 RESID 153 (A): C 177.400 177.400 177.082 0.318 RESID 153 (A): CA 52.700 52.700 51.660 1.040 RESID 153 (A): CB 19.200 19.200 18.782 0.418 RESID 153 (A): H 8.040 8.040 7.667 0.373 RESID 154 (A): N 122.600 122.600 119.699 2.901 RESID 154 (A): HA 4.260 4.260 4.125 0.135 RESID 154 (A): C 177.900 177.900 176.309 1.591 RESID 154 (A): CA 52.600 52.600 52.620 -0.020 RESID 154 (A): CB 19.300 19.300 18.540 0.760 RESID 154 (A): H 8.190 8.190 7.666 0.524 RESID 155 (E): N 119.400 119.400 119.885 -0.485 RESID 155 (E): HA 4.220 4.220 4.345 -0.125 RESID 155 (E): C 176.200 176.200 176.361 -0.161 RESID 155 (E): CA 56.500 56.500 56.700 -0.200 RESID 155 (E): CB 30.300 30.300 30.329 -0.029 RESID 155 (E): H 8.190 8.190 8.448 -0.258 RESID 156 (E): N 121.000 121.000 118.965 2.035 RESID 156 (E): HA 4.240 4.240 4.496 -0.256 RESID 156 (E): C 175.800 175.800 175.756 0.044 RESID 156 (E): CA 56.300 56.300 56.633 -0.333 RESID 156 (E): CB 30.300 30.300 30.529 -0.229 RESID 156 (E): H 8.230 8.230 8.365 -0.135 RESID 157 (F): N 121.400 121.400 122.354 -0.954 RESID 157 (F): HA 4.590 4.590 4.730 -0.140 RESID 157 (F): C 175.100 175.100 174.759 0.341 RESID 157 (F): CA 57.700 57.700 57.513 0.187 RESID 157 (F): CB 39.900 39.900 40.016 -0.116 RESID 157 (F): H 8.240 8.240 8.269 -0.029 RESID 158 (E): N 124.400 124.400 128.642 -4.242 RESID 158 (E): HA 4.600 4.600 4.519 0.081 RESID 158 (E): CA 53.700 53.700 52.414 1.286 RESID 158 (E): CB 30.400 30.400 30.666 -0.266 RESID 158 (E): H 8.130 8.130 8.342 -0.212 RESID 159 (P): HA 4.460 4.460 4.228 0.232 RESID 159 (P): C 176.200 176.200 176.263 -0.063 RESID 159 (P): CA 62.800 62.800 63.372 -0.572 RESID 159 (P): CB 32.300 32.300 31.983 0.317 RESID 160 (S): N 118.600 118.600 114.824 3.776 RESID 160 (S): HA 4.780 4.780 4.687 0.093 RESID 160 (S): CA 56.200 56.200 55.991 0.209 RESID 160 (S): CB 63.200 63.200 64.624 -1.424 RESID 160 (S): H 8.290 8.290 7.508 0.782 RESID 161 (P): HA 4.350 4.350 4.254 0.096 RESID 161 (P): C 179.400 179.400 178.643 0.757 RESID 161 (P): CA 65.500 65.500 65.249 0.251 RESID 161 (P): CB 31.700 31.700 31.846 -0.145 RESID 162 (E): N 118.300 118.300 118.526 -0.226 RESID 162 (E): HA 4.160 4.160 4.144 0.016 RESID 162 (E): C 178.300 178.300 178.956 -0.656 RESID 162 (E): CA 59.300 59.300 59.570 -0.270 RESID 162 (E): CB 29.400 29.400 28.715 0.685 RESID 162 (E): H 8.540 8.540 8.741 -0.201 RESID 163 (M): N 119.400 119.400 119.503 -0.103 RESID 163 (M): HA 4.260 4.260 4.226 0.034 RESID 163 (M): C 179.200 179.200 177.925 1.275 RESID 163 (M): CA 58.200 58.200 58.160 0.040 RESID 163 (M): CB 32.500 32.500 32.209 0.291 RESID 163 (M): H 7.830 7.830 7.760 0.070 RESID 164 (M): N 119.300 119.300 117.927 1.373 RESID 164 (M): HA 4.260 4.260 4.002 0.258 RESID 164 (M): C 178.600 178.600 178.194 0.406 RESID 164 (M): CA 58.200 58.200 59.299 -1.099 RESID 164 (M): CB 31.900 31.900 32.173 -0.273 RESID 164 (M): H 8.320 8.320 7.783 0.537 RESID 165 (R): N 121.200 121.200 120.912 0.288 RESID 165 (R): HA 4.160 4.160 4.105 0.055 RESID 165 (R): C 178.800 178.800 178.861 -0.061 RESID 165 (R): CA 59.400 59.400 59.539 -0.139 RESID 165 (R): CB 29.900 29.900 30.120 -0.220 RESID 165 (R): H 8.020 8.020 7.845 0.175 RESID 166 (I): N 120.500 120.500 119.523 0.977 RESID 166 (I): HA 3.920 3.920 3.772 0.148 RESID 166 (I): C 178.500 178.500 177.567 0.933 RESID 166 (I): CA 64.500 64.500 64.921 -0.422 RESID 166 (I): CB 37.900 37.900 37.669 0.231 RESID 166 (I): H 8.110 8.110 7.995 0.115 RESID 167 (S): N 116.300 116.300 115.105 1.195 RESID 167 (S): HA 4.240 4.240 4.135 0.105 RESID 167 (S): C 177.300 177.300 176.690 0.610 RESID 167 (S): CA 62.500 62.500 61.974 0.526 RESID 167 (S): CB 62.800 62.800 63.080 -0.280 RESID 167 (S): H 8.290 8.290 8.238 0.052 RESID 168 (Q): N 123.300 123.300 118.930 4.370 RESID 168 (Q): HA 4.110 4.110 4.290 -0.180 RESID 168 (Q): C 178.600 178.600 177.873 0.727 RESID 168 (Q): CA 59.200 59.200 57.987 1.213 RESID 168 (Q): CB 28.000 28.000 28.480 -0.480 RESID 168 (Q): H 8.080 8.080 7.818 0.262 RESID 169 (E): N 121.200 121.200 122.880 -1.680 RESID 169 (E): HA 4.090 4.090 4.012 0.078 RESID 169 (E): C 180.500 180.500 178.927 1.573 RESID 169 (E): CA 59.500 59.500 59.644 -0.144 RESID 169 (E): CB 29.700 29.700 29.522 0.178 RESID 169 (E): H 8.380 8.380 8.044 0.336 RESID 170 (R): N 120.800 120.800 117.070 3.730 RESID 170 (R): HA 4.010 4.010 4.235 -0.225 RESID 170 (R): C 178.100 178.100 178.928 -0.828 RESID 170 (R): CA 59.900 59.900 57.643 2.257 RESID 170 (R): CB 30.600 30.600 29.669 0.931 RESID 170 (R): H 8.670 8.670 8.380 0.290 RESID 171 (G): N 108.200 108.200 108.645 -0.445 RESID 171 (G): C 176.600 176.600 176.217 0.383 RESID 171 (G): CA 47.800 47.800 47.088 0.712 RESID 171 (G): H 8.550 8.550 8.115 0.435 RESID 172 (E): N 121.900 121.900 121.941 -0.041 RESID 172 (E): HA 4.110 4.110 3.985 0.125 RESID 172 (E): C 179.300 179.300 178.993 0.307 RESID 172 (E): CA 59.300 59.300 58.650 0.650 RESID 172 (E): CB 29.300 29.300 29.583 -0.283 RESID 172 (E): H 8.190 8.190 8.160 0.030 RESID 173 (A): N 123.500 123.500 123.094 0.406 RESID 173 (A): HA 4.150 4.150 3.968 0.182 RESID 173 (A): C 181.500 181.500 179.288 2.212 RESID 173 (A): CA 55.000 55.000 54.877 0.123 RESID 173 (A): CB 17.100 17.100 18.006 -0.906 RESID 173 (A): H 7.800 7.800 7.791 0.009 RESID 174 (W): N 118.100 118.100 118.725 -0.625 RESID 174 (W): HA 4.540 4.540 4.353 0.187 RESID 174 (W): C 178.500 178.500 178.406 0.094 RESID 174 (W): CA 60.600 60.600 59.797 0.803 RESID 174 (W): CB 30.800 30.800 29.238 1.562 RESID 174 (W): H 8.400 8.400 8.003 0.397 RESID 175 (A): N 121.700 121.700 122.494 -0.794 RESID 175 (A): HA 3.920 3.920 3.877 0.043 RESID 175 (A): C 179.600 179.600 178.524 1.076 RESID 175 (A): CA 55.600 55.600 54.605 0.995 RESID 175 (A): CB 17.900 17.900 17.763 0.137 RESID 175 (A): H 8.800 8.800 8.180 0.620 RESID 176 (A): N 119.000 119.000 121.308 -2.308 RESID 176 (A): HA 4.190 4.190 3.988 0.202 RESID 176 (A): C 180.300 180.300 179.235 1.065 RESID 176 (A): CA 54.800 54.800 54.637 0.163 RESID 176 (A): CB 17.900 17.900 18.487 -0.587 RESID 176 (A): H 7.860 7.860 7.637 0.223 RESID 177 (L): N 118.500 118.500 118.584 -0.084 RESID 177 (L): HA 4.210 4.210 3.946 0.264 RESID 177 (L): C 179.400 179.400 179.025 0.375 RESID 177 (L): CA 57.600 57.600 57.597 0.003 RESID 177 (L): CB 42.700 42.700 41.874 0.826 RESID 177 (L): H 7.460 7.460 7.640 -0.180 RESID 178 (V): N 118.500 118.500 117.989 0.511 RESID 178 (V): HA 3.660 3.660 3.795 -0.135 RESID 178 (V): C 177.600 177.600 177.047 0.553 RESID 178 (V): CA 66.000 66.000 64.856 1.144 RESID 178 (V): CB 32.400 32.400 31.841 0.559 RESID 178 (V): H 8.640 8.640 7.943 0.697 RESID 179 (H): N 116.000 116.000 116.474 -0.474 RESID 179 (H): HA 4.780 4.780 4.454 0.326 RESID 179 (H): C 175.300 175.300 176.943 -1.643 RESID 179 (H): CA 56.200 56.200 57.240 -1.040 RESID 179 (H): CB 28.500 28.500 30.057 -1.557 RESID 179 (H): H 8.150 8.150 7.507 0.643 RESID 180 (S): N 115.000 115.000 113.854 1.146 RESID 180 (S): HA 4.480 4.480 4.419 0.061 RESID 180 (S): C 175.100 175.100 175.738 -0.638 RESID 180 (S): CA 59.500 59.500 59.947 -0.447 RESID 180 (S): CB 64.000 64.000 63.134 0.866 RESID 180 (S): H 7.820 7.820 7.463 0.357 RESID 181 (G): N 111.100 111.100 109.158 1.942 RESID 181 (G): C 173.400 173.400 173.992 -0.592 RESID 181 (G): CA 45.500 45.500 45.091 0.409 RESID 181 (G): H 8.330 8.330 7.713 0.617 N HA C CA CB H RESID 3 (S): -4.772 -0.053 -0.998 0.438 1.398 -0.612 RESID 4 (G): -6.710 ----- 0.671 -0.231 ----- -0.049 RESID 5 (Q): 1.738 -0.106 1.359 0.286 -0.391 0.609 RESID 6 (A): 2.857 -0.230 0.453 0.920 0.197 0.001 RESID 7 (T): 0.370 -0.472 0.408 0.725 1.981 0.209 RESID 8 (E): 0.039 0.027 -1.222 -0.563 0.234 0.465 RESID 9 (R): -1.155 -0.009 -0.637 -0.039 -0.250 -0.496 RESID 10 (A): -0.141 0.133 -0.912 -0.709 1.625 0.478 RESID 11 (L): -7.668 0.220 1.254 -0.684 1.062 -0.152 RESID 12 (G): 0.624 ----- 2.109 -0.091 ----- -0.223 RESID 13 (R): 0.863 0.359 -0.737 1.146 1.432 -0.147 RESID 14 (R): 3.243 -0.008 -0.138 -0.567 0.980 0.455 RESID 15 (T): 2.970 -0.446 -0.328 1.876 -1.000 0.387 RESID 16 (I): 2.096 0.180 ----- 1.339 0.652 0.335 RESID 17 (P): ----- -0.019 1.294 1.954 -0.658 ----- RESID 18 (A): -2.808 -0.157 -0.218 1.487 0.236 -0.159 RESID 19 (G): 0.067 ----- -0.245 -0.323 ----- 0.528 RESID 20 (E): -0.390 -0.041 -0.472 0.639 -0.653 -0.121 RESID 21 (A): 0.636 0.060 1.124 0.016 1.220 0.401 RESID 22 (R): 3.358 0.129 -2.330 0.862 -0.928 0.046 RESID 23 (S): 0.278 0.176 0.451 -1.312 1.136 -0.453 RESID 24 (I): -5.833 0.300 0.955 -2.326 0.819 -0.516 RESID 25 (I): -3.548 0.330 0.158 0.541 1.636 0.101 RESID 26 (I): -0.401 0.192 -0.027 -0.627 3.537 0.592 RESID 27 (R): -3.916 0.475 0.839 -0.609 0.565 -0.203 RESID 28 (Q): 1.135 -0.405 -1.426 0.006 1.510 0.617 RESID 29 (R): -1.919 0.359 -0.445 1.010 2.783 0.388 RESID 30 (Y): -5.086 0.143 0.414 -1.000 3.140 0.065 RESID 31 (D): 0.823 0.254 -0.286 -1.289 -0.253 0.181 RESID 32 (A): 0.479 -0.046 ----- 0.514 -0.435 -0.011 RESID 33 (P): ----- 0.167 0.554 -0.389 0.276 ----- RESID 34 (V): 4.711 0.189 -0.677 -0.103 0.399 -0.196 RESID 35 (D): -2.999 0.016 0.607 -1.028 0.278 -0.274 RESID 36 (E): -0.086 0.105 0.422 -0.674 0.327 -0.814 RESID 37 (V): 1.901 -0.288 -1.006 0.250 0.229 -0.121 RESID 38 (W): -2.673 -0.183 2.282 -0.554 -0.045 0.786 RESID 39 (S): -0.171 -0.126 -0.959 0.673 -0.392 0.246 RESID 40 (A): -1.708 -0.211 -1.927 0.260 0.146 -0.366 RESID 41 (C): -5.249 -0.036 -3.751 0.705 1.964 -0.896 RESID 42 (T): -11.092 0.076 -1.094 0.206 2.167 -0.551 RESID 43 (D): -2.235 0.302 ----- -2.365 1.066 -0.141 RESID 44 (P): ----- -0.222 -1.444 1.131 0.629 ----- RESID 45 (N): -4.026 0.021 -0.579 -1.148 0.939 -0.517 RESID 46 (R): -0.639 0.032 0.153 0.650 0.502 0.321 RESID 47 (I): 0.390 0.950 1.388 0.262 1.922 1.007 RESID 48 (N): -6.206 -0.604 -1.149 -0.736 0.462 -0.280 RESID 49 (R): -2.154 0.033 -1.549 -2.230 0.855 -0.786 RESID 50 (W): -4.391 -0.088 -2.470 -1.762 1.680 -0.239 RESID 51 (F): 6.619 -0.211 -1.457 -0.979 -4.143 0.303 RESID 52 (I): 5.490 -0.155 -2.190 -0.661 3.591 -0.941 RESID 53 (E): -2.708 -0.438 ----- 0.611 2.678 -0.206 RESID 54 (P): ----- 0.156 -0.976 -0.033 -0.073 ----- RESID 55 (K): -4.446 0.451 -0.577 -2.391 1.371 0.063 RESID 56 (G): 0.056 ----- -2.702 0.641 ----- 0.698 RESID 57 (D): 1.775 0.329 -1.741 -4.149 -0.639 -0.472 RESID 58 (L): 9.977 0.335 -1.705 -1.367 -2.586 0.622 RESID 59 (R): 4.339 0.146 ----- 0.485 0.685 0.475 RESID 60 (E): -0.702 -0.217 0.078 2.010 0.980 0.250 RESID 61 (G): 2.337 ----- 0.450 0.963 ----- 0.417 RESID 62 (G): 0.087 ----- 1.756 -0.550 ----- 0.486 RESID 63 (N): 1.607 -0.133 -3.192 0.723 -1.349 0.713 RESID 64 (F): -4.657 -0.176 -0.789 1.079 2.240 -0.170 RESID 65 (A): 0.701 -0.193 0.473 0.855 0.923 0.482 RESID 66 (L): 0.193 -0.059 -1.898 -1.411 -0.550 0.081 RESID 67 (Q): 6.121 -0.130 -0.079 1.304 -0.478 0.046 RESID 68 (G): -1.754 ----- -0.562 -0.137 ----- 0.160 RESID 69 (N): 6.044 0.372 0.656 -0.577 2.231 0.816 RESID 70 (A): 8.749 -0.311 -0.402 2.588 -2.540 1.586 RESID 71 (S): -3.121 -0.238 -2.030 -0.189 1.631 -0.163 RESID 72 (G): -7.082 ----- -0.106 1.323 ----- -0.407 RESID 73 (D): -3.243 0.454 -0.227 -0.829 1.370 0.353 RESID 74 (I): -0.277 0.188 -1.015 2.504 1.425 -0.295 RESID 75 (L): 2.650 0.163 0.369 -0.526 -0.467 0.533 RESID 76 (R): -2.489 -0.024 0.953 -0.497 0.865 -0.179 RESID 77 (C): 2.314 0.004 -3.018 -1.624 3.552 1.524 RESID 78 (E): 2.828 0.184 ----- -0.820 -0.754 0.431 RESID 79 (P): ----- -0.408 ----- -0.387 0.521 ----- RESID 80 (P): ----- -0.862 -4.495 1.938 -1.468 ----- RESID 81 (R): -4.989 0.194 0.041 0.451 2.991 0.022 RESID 82 (R): 4.079 0.185 -1.725 1.346 0.075 -0.281 RESID 83 (L): 5.692 -0.212 -1.118 -0.709 1.699 -0.012 RESID 84 (T): -1.175 0.240 0.265 -0.104 0.402 0.833 RESID 85 (I): -2.073 0.716 0.620 0.611 -0.519 0.810 RESID 86 (S): 1.305 0.574 -1.977 -1.896 1.042 0.971 RESID 87 (W): -3.035 0.166 1.786 0.455 -0.530 -0.692 RESID 88 (V): 4.202 0.136 1.116 0.652 0.910 1.198 RESID 89 (Y): 0.995 -0.204 -1.368 -1.111 0.868 1.706 RESID 90 (E): 2.361 -0.403 -1.205 0.745 -0.971 -0.016 RESID 91 (G): 5.065 ----- -0.429 -0.543 ----- -0.002 RESID 92 (K): 0.287 0.231 ----- -0.261 1.170 0.300 RESID 93 (P): ----- 0.241 0.266 -0.486 -0.981 ----- RESID 94 (D): 7.496 -0.224 1.273 1.887 -2.076 0.329 RESID 95 (S): 6.089 0.396 1.643 -0.235 -0.185 0.714 RESID 96 (E): 1.853 0.221 -1.858 1.997 2.409 0.654 RESID 97 (V): 1.944 -0.017 -1.464 -0.354 -0.127 0.495 RESID 98 (E): 2.072 0.467 -2.383 -0.316 1.620 0.495 RESID 99 (L): 3.231 0.133 0.386 -0.909 1.259 0.647 RESID 100 (R): -1.014 0.486 0.880 -0.143 0.552 0.732 RESID 101 (L): -2.341 -0.122 1.523 -0.583 -1.152 0.679 RESID 102 (S): -2.834 0.057 0.140 -0.034 -0.166 0.231 RESID 103 (E): -1.238 0.034 0.300 -0.197 -0.012 0.645 RESID 104 (E): 2.522 -0.075 -1.444 -0.128 0.202 -0.221 RESID 105 (G): -0.112 ----- 0.095 0.066 ----- 0.275 RESID 106 (D): 0.254 -0.125 -1.078 0.782 -0.950 0.163 RESID 107 (G): 1.293 ----- 1.300 -0.017 ----- 0.102 RESID 108 (T): 5.033 0.032 0.344 0.805 0.369 0.401 RESID 109 (L): 1.027 -0.564 -0.873 0.647 -1.629 0.472 RESID 110 (L): 3.846 -0.739 -0.809 1.331 0.244 0.535 RESID 111 (E): -0.901 0.592 -1.421 -0.250 1.660 0.110 RESID 112 (L): -1.372 -0.139 -1.442 -0.164 1.171 0.411 RESID 113 (E): 0.116 0.473 -0.922 -1.867 1.460 0.786 RESID 114 (H): 3.535 0.190 0.977 -0.311 1.543 0.594 RESID 115 (A): -2.093 -0.437 -0.125 -0.387 0.613 0.899 RESID 116 (T): -2.738 0.210 -2.749 -1.182 -1.583 0.602 RESID 117 (T): 0.126 0.004 -0.771 -0.100 -0.290 -0.303 RESID 118 (S): -2.143 0.254 0.159 -2.032 -1.267 0.215 RESID 119 (E): 2.717 0.034 -0.109 -0.612 0.067 -0.171 RESID 120 (Q): -0.390 0.076 -0.098 -0.310 -0.026 -0.153 RESID 121 (M): -1.636 0.140 -1.793 -1.096 0.175 -0.324 RESID 122 (L): -0.452 -0.231 -2.104 0.489 0.241 -0.478 RESID 123 (V): -3.771 -0.252 -1.270 0.506 0.985 -0.494 RESID 124 (E): -4.027 0.092 1.753 -0.524 0.170 -1.100 RESID 125 (V): -0.168 0.277 0.132 -1.232 0.369 0.664 RESID 126 (G): 2.799 ----- -1.005 0.348 ----- 0.236 RESID 127 (V): -2.672 -0.183 1.172 1.745 0.962 -0.102 RESID 128 (G): -1.872 ----- 2.508 0.275 ----- 0.096 RESID 129 (W): 1.084 0.745 0.264 0.537 0.919 1.219 RESID 130 (E): -0.682 0.089 0.160 3.491 1.447 0.628 RESID 131 (M): -0.242 0.464 0.188 0.839 -0.802 0.386 RESID 132 (A): -1.831 0.494 1.585 0.338 0.009 -0.369 RESID 133 (L): -0.354 0.300 1.150 0.257 0.344 1.279 RESID 134 (D): 1.793 0.257 1.493 0.662 -0.941 0.229 RESID 135 (F): 1.168 0.214 0.257 2.044 0.989 -0.227 RESID 136 (L): 1.833 -0.292 0.350 1.107 -1.948 0.213 RESID 137 (G): -2.346 ----- -0.116 0.267 ----- 0.049 RESID 138 (M): -1.608 -0.038 -0.393 0.358 1.802 -0.346 RESID 139 (F): 0.051 0.095 1.328 -0.587 0.005 0.774 RESID 140 (I): 3.255 -0.326 0.435 -0.596 -1.236 0.591 RESID 141 (R): -1.318 0.001 -0.506 0.346 0.710 -0.142 RESID 142 (G): -1.192 ----- 0.592 0.732 ----- -0.440 RESID 143 (D): -1.174 0.121 -1.318 0.015 0.821 0.132 RESID 144 (L): -0.503 0.126 ----- 0.382 0.794 0.538 RESID 145 (P): ----- 0.048 0.514 -0.602 -0.118 ----- RESID 146 (G): 3.939 ----- 1.031 0.037 ----- 0.322 RESID 147 (G): 0.540 ----- ----- 1.932 ----- 0.365 RESID 148 (P): ----- 0.170 1.118 -1.043 0.746 ----- RESID 149 (V): 9.069 -0.075 ----- 1.734 -0.151 1.083 RESID 150 (P): ----- 0.026 0.137 -2.251 -0.349 ----- RESID 151 (E): 5.795 -0.260 ----- 0.648 0.192 0.498 RESID 152 (D): -1.544 -0.388 0.237 -0.043 1.604 -0.301 RESID 153 (A): 1.986 -0.036 0.318 1.040 0.418 0.373 RESID 154 (A): 2.901 0.135 1.591 -0.020 0.760 0.524 RESID 155 (E): -0.485 -0.125 -0.161 -0.200 -0.029 -0.258 RESID 156 (E): 2.035 -0.256 0.044 -0.333 -0.229 -0.135 RESID 157 (F): -0.954 -0.140 0.341 0.187 -0.116 -0.029 RESID 158 (E): -4.242 0.081 ----- 1.286 -0.266 -0.212 RESID 159 (P): ----- 0.232 -0.063 -0.572 0.317 ----- RESID 160 (S): 3.776 0.093 ----- 0.209 -1.424 0.782 RESID 161 (P): ----- 0.096 0.757 0.251 -0.145 ----- RESID 162 (E): -0.226 0.016 -0.656 -0.270 0.685 -0.201 RESID 163 (M): -0.103 0.034 1.275 0.040 0.291 0.070 RESID 164 (M): 1.373 0.258 0.406 -1.099 -0.273 0.537 RESID 165 (R): 0.288 0.055 -0.061 -0.139 -0.220 0.175 RESID 166 (I): 0.977 0.148 0.933 -0.422 0.231 0.115 RESID 167 (S): 1.195 0.105 0.610 0.526 -0.280 0.052 RESID 168 (Q): 4.370 -0.180 0.727 1.213 -0.480 0.262 RESID 169 (E): -1.680 0.078 1.573 -0.144 0.178 0.336 RESID 170 (R): 3.730 -0.225 -0.828 2.257 0.931 0.290 RESID 171 (G): -0.445 ----- 0.383 0.712 ----- 0.435 RESID 172 (E): -0.041 0.125 0.307 0.650 -0.283 0.030 RESID 173 (A): 0.406 0.182 2.212 0.123 -0.906 0.009 RESID 174 (W): -0.625 0.187 0.094 0.803 1.562 0.397 RESID 175 (A): -0.794 0.043 1.076 0.995 0.137 0.620 RESID 176 (A): -2.308 0.202 1.065 0.163 -0.587 0.223 RESID 177 (L): -0.084 0.264 0.375 0.003 0.826 -0.180 RESID 178 (V): 0.511 -0.135 0.553 1.144 0.559 0.697 RESID 179 (H): -0.474 0.326 -1.643 -1.040 -1.557 0.643 RESID 180 (S): 1.146 0.061 -0.638 -0.447 0.866 0.357 RESID 181 (G): 1.942 ----- -0.592 0.409 ----- 0.617 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 168 Average Difference: -0.182 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 199 Average Difference: -0.057 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 166 Average Difference: 0.167 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 180 Average Difference: -0.067 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 161 Average Difference: -0.378 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 168 Average Difference: -0.203 +/- 0.488 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 123.646 1.954 RESID 2 (A): HA 4.300 4.300 3.960 0.340 RESID 2 (A): C 177.600 177.600 175.773 1.827 RESID 2 (A): CA 52.600 52.600 52.671 -0.071 RESID 2 (A): CB 19.200 19.200 16.962 2.238 RESID 2 (A): H 8.380 8.380 8.697 -0.317 RESID 3 (S): N 115.000 115.000 115.841 -0.841 RESID 3 (S): HA 4.390 4.390 4.641 -0.251 RESID 3 (S): C 175.100 175.100 174.254 0.846 RESID 3 (S): CA 58.500 58.500 57.640 0.860 RESID 3 (S): CB 63.800 63.800 65.945 -2.145 RESID 3 (S): H 8.250 8.250 7.975 0.275 RESID 4 (G): N 110.700 110.700 110.437 0.263 RESID 4 (G): C 174.000 174.000 173.685 0.315 RESID 4 (G): CA 45.400 45.400 46.088 -0.688 RESID 4 (G): H 8.390 8.390 8.538 -0.148 RESID 5 (Q): N 120.100 120.100 120.049 0.051 RESID 5 (Q): HA 4.310 4.310 4.284 0.026 RESID 5 (Q): C 175.500 175.500 175.034 0.466 RESID 5 (Q): CA 55.600 55.600 55.679 -0.079 RESID 5 (Q): CB 29.700 29.700 27.994 1.706 RESID 5 (Q): H 8.190 8.190 8.167 0.023 RESID 6 (A): N 126.000 126.000 124.829 1.171 RESID 6 (A): HA 4.360 4.360 4.657 -0.297 RESID 6 (A): C 177.300 177.300 175.466 1.834 RESID 6 (A): CA 52.300 52.300 50.964 1.336 RESID 6 (A): CB 19.200 19.200 18.128 1.072 RESID 6 (A): H 8.400 8.400 7.967 0.433 RESID 7 (T): N 119.200 119.200 118.148 1.052 RESID 7 (T): HA 4.370 4.370 5.101 -0.731 RESID 7 (T): C 173.600 173.600 173.880 -0.280 RESID 7 (T): CA 63.200 63.200 61.431 1.769 RESID 7 (T): CB 70.600 70.600 69.914 0.686 RESID 7 (T): H 8.180 8.180 7.957 0.223 RESID 8 (E): N 127.500 127.500 127.584 -0.084 RESID 8 (E): HA 4.540 4.540 4.640 -0.100 RESID 8 (E): C 174.200 174.200 175.415 -1.215 RESID 8 (E): CA 55.100 55.100 55.252 -0.152 RESID 8 (E): CB 31.900 31.900 31.930 -0.030 RESID 8 (E): H 8.810 8.810 8.413 0.397 RESID 9 (R): N 122.100 122.100 123.229 -1.129 RESID 9 (R): HA 5.060 5.060 5.524 -0.464 RESID 9 (R): C 175.000 175.000 175.272 -0.272 RESID 9 (R): CA 54.800 54.800 54.947 -0.147 RESID 9 (R): CB 31.600 31.600 32.129 -0.529 RESID 9 (R): H 8.070 8.070 8.596 -0.526 RESID 10 (A): N 126.300 126.300 123.578 2.722 RESID 10 (A): HA 4.640 4.640 4.679 -0.039 RESID 10 (A): C 173.800 173.800 175.024 -1.224 RESID 10 (A): CA 51.100 51.100 51.837 -0.737 RESID 10 (A): CB 22.800 22.800 20.978 1.822 RESID 10 (A): H 9.390 9.390 8.591 0.799 RESID 11 (L): N 117.500 117.500 118.749 -1.249 RESID 11 (L): HA 5.790 5.790 5.599 0.191 RESID 11 (L): C 178.100 178.100 176.441 1.659 RESID 11 (L): CA 53.100 53.100 53.428 -0.329 RESID 11 (L): CB 45.400 45.400 47.085 -1.685 RESID 11 (L): H 8.280 8.280 8.347 -0.067 RESID 12 (G): N 113.400 113.400 107.545 5.855 RESID 12 (G): C 174.800 174.800 172.400 2.400 RESID 12 (G): CA 44.500 44.500 45.272 -0.772 RESID 12 (G): H 8.830 8.830 8.740 0.090 RESID 13 (R): N 119.600 119.600 119.328 0.272 RESID 13 (R): HA 5.040 5.040 5.100 -0.060 RESID 13 (R): C 174.900 174.900 174.472 0.428 RESID 13 (R): CA 55.800 55.800 54.549 1.251 RESID 13 (R): CB 33.600 33.600 32.268 1.332 RESID 13 (R): H 8.160 8.160 8.219 -0.059 RESID 14 (R): N 121.900 121.900 120.776 1.124 RESID 14 (R): HA 4.530 4.530 4.615 -0.085 RESID 14 (R): C 174.000 174.000 174.143 -0.143 RESID 14 (R): CA 55.200 55.200 55.356 -0.156 RESID 14 (R): CB 34.700 34.700 33.036 1.664 RESID 14 (R): H 8.780 8.780 8.910 -0.130 RESID 15 (T): N 121.700 121.700 117.782 3.918 RESID 15 (T): HA 4.420 4.420 4.783 -0.363 RESID 15 (T): C 173.700 173.700 174.938 -1.238 RESID 15 (T): CA 63.600 63.600 62.065 1.535 RESID 15 (T): CB 68.600 68.600 69.132 -0.532 RESID 15 (T): H 8.800 8.800 8.411 0.389 RESID 16 (I): N 124.200 124.200 123.672 0.528 RESID 16 (I): HA 4.940 4.940 4.828 0.112 RESID 16 (I): CA 59.300 59.300 58.051 1.249 RESID 16 (I): CB 38.200 38.200 37.397 0.803 RESID 16 (I): H 8.420 8.420 8.468 -0.048 RESID 17 (P): HA 4.180 4.180 4.180 0.000 RESID 17 (P): C 178.100 178.100 176.865 1.235 RESID 17 (P): CA 67.200 67.200 65.342 1.858 RESID 17 (P): CB 30.700 30.700 31.381 -0.681 RESID 18 (A): N 114.800 114.800 117.745 -2.945 RESID 18 (A): HA 4.270 4.270 4.338 -0.068 RESID 18 (A): C 177.000 177.000 177.173 -0.173 RESID 18 (A): CA 53.100 53.100 52.090 1.010 RESID 18 (A): CB 19.500 19.500 19.659 -0.159 RESID 18 (A): H 8.060 8.060 8.202 -0.142 RESID 19 (G): N 107.100 107.100 106.819 0.281 RESID 19 (G): C 171.900 171.900 172.153 -0.253 RESID 19 (G): CA 44.000 44.000 44.289 -0.289 RESID 19 (G): H 8.140 8.140 7.594 0.546 RESID 20 (E): N 120.000 120.000 120.207 -0.207 RESID 20 (E): HA 4.320 4.320 4.306 0.014 RESID 20 (E): C 175.600 175.600 175.790 -0.190 RESID 20 (E): CA 57.300 57.300 57.170 0.130 RESID 20 (E): CB 29.100 29.100 29.445 -0.345 RESID 20 (E): H 8.380 8.380 8.511 -0.131 RESID 21 (A): N 129.500 129.500 129.080 0.420 RESID 21 (A): HA 4.610 4.610 4.631 -0.021 RESID 21 (A): C 177.200 177.200 176.263 0.937 RESID 21 (A): CA 51.200 51.200 50.974 0.227 RESID 21 (A): CB 22.500 22.500 21.286 1.214 RESID 21 (A): H 8.660 8.660 8.747 -0.087 RESID 22 (R): N 120.400 120.400 120.546 -0.146 RESID 22 (R): HA 4.950 4.950 4.708 0.242 RESID 22 (R): C 173.400 173.400 175.922 -2.522 RESID 22 (R): CA 55.500 55.500 53.174 2.326 RESID 22 (R): CB 32.500 32.500 32.003 0.497 RESID 22 (R): H 8.090 8.090 8.087 0.003 RESID 23 (S): N 113.800 113.800 114.099 -0.299 RESID 23 (S): HA 5.560 5.560 5.335 0.225 RESID 23 (S): C 174.500 174.500 174.211 0.289 RESID 23 (S): CA 55.600 55.600 56.822 -1.222 RESID 23 (S): CB 67.300 67.300 65.604 1.696 RESID 23 (S): H 8.080 8.080 8.236 -0.156 RESID 24 (I): N 112.700 112.700 119.450 -6.750 RESID 24 (I): HA 4.950 4.950 4.825 0.125 RESID 24 (I): C 175.400 175.400 174.610 0.790 RESID 24 (I): CA 58.300 58.300 60.367 -2.067 RESID 24 (I): CB 39.900 39.900 38.790 1.110 RESID 24 (I): H 7.980 7.980 8.570 -0.590 RESID 25 (I): N 121.800 121.800 127.160 -5.360 RESID 25 (I): HA 4.960 4.960 4.568 0.392 RESID 25 (I): C 174.800 174.800 174.749 0.051 RESID 25 (I): CA 60.700 60.700 60.078 0.622 RESID 25 (I): CB 41.300 41.300 40.681 0.619 RESID 25 (I): H 8.960 8.960 8.231 0.729 RESID 26 (I): N 127.900 127.900 127.900 0.000 RESID 26 (I): HA 4.770 4.770 4.758 0.012 RESID 26 (I): C 175.000 175.000 174.911 0.089 RESID 26 (I): CA 59.900 59.900 60.182 -0.282 RESID 26 (I): CB 42.100 42.100 39.089 3.011 RESID 26 (I): H 9.210 9.210 8.772 0.438 RESID 27 (R): N 124.100 124.100 127.577 -3.477 RESID 27 (R): HA 5.850 5.850 5.400 0.450 RESID 27 (R): C 176.200 176.200 175.066 1.134 RESID 27 (R): CA 54.100 54.100 54.863 -0.763 RESID 27 (R): CB 32.900 32.900 32.487 0.413 RESID 27 (R): H 8.670 8.670 8.890 -0.220 RESID 28 (Q): N 122.900 122.900 121.867 1.033 RESID 28 (Q): HA 4.710 4.710 5.393 -0.683 RESID 28 (Q): C 173.200 173.200 173.988 -0.788 RESID 28 (Q): CA 54.400 54.400 54.628 -0.228 RESID 28 (Q): CB 35.200 35.200 33.650 1.550 RESID 28 (Q): H 9.310 9.310 8.651 0.659 RESID 29 (R): N 121.400 121.400 125.258 -3.858 RESID 29 (R): HA 5.260 5.260 5.015 0.245 RESID 29 (R): C 175.400 175.400 175.633 -0.233 RESID 29 (R): CA 55.100 55.100 54.587 0.512 RESID 29 (R): CB 32.500 32.500 31.413 1.087 RESID 29 (R): H 8.510 8.510 7.994 0.516 RESID 30 (Y): N 120.000 120.000 124.626 -4.626 RESID 30 (Y): HA 4.600 4.600 4.603 -0.003 RESID 30 (Y): C 175.600 175.600 175.646 -0.046 RESID 30 (Y): CA 56.900 56.900 56.659 0.241 RESID 30 (Y): CB 42.700 42.700 40.776 1.925 RESID 30 (Y): H 9.140 9.140 8.957 0.183 RESID 31 (D): N 126.400 126.400 124.648 1.752 RESID 31 (D): HA 4.880 4.880 4.500 0.380 RESID 31 (D): C 174.500 174.500 174.534 -0.034 RESID 31 (D): CA 53.200 53.200 53.596 -0.396 RESID 31 (D): CB 39.200 39.200 38.656 0.545 RESID 31 (D): H 9.140 9.140 8.902 0.238 RESID 32 (A): N 123.100 123.100 122.486 0.614 RESID 32 (A): HA 4.690 4.690 4.776 -0.086 RESID 32 (A): CA 50.100 50.100 49.857 0.243 RESID 32 (A): CB 20.200 20.200 20.164 0.036 RESID 32 (A): H 7.770 7.770 7.741 0.029 RESID 33 (P): HA 4.650 4.650 4.474 0.176 RESID 33 (P): C 178.100 178.100 177.306 0.794 RESID 33 (P): CA 62.000 62.000 63.158 -1.158 RESID 33 (P): CB 33.000 33.000 32.332 0.668 RESID 34 (V): N 123.500 123.500 121.875 1.625 RESID 34 (V): HA 3.960 3.960 3.780 0.180 RESID 34 (V): C 177.500 177.500 178.171 -0.671 RESID 34 (V): CA 66.000 66.000 66.413 -0.413 RESID 34 (V): CB 32.000 32.000 31.861 0.139 RESID 34 (V): H 8.570 8.570 8.541 0.029 RESID 35 (D): N 116.200 116.200 120.031 -3.831 RESID 35 (D): HA 4.290 4.290 4.275 0.015 RESID 35 (D): C 178.800 178.800 177.848 0.952 RESID 35 (D): CA 57.500 57.500 57.546 -0.046 RESID 35 (D): CB 40.400 40.400 40.779 -0.379 RESID 35 (D): H 8.520 8.520 8.448 0.072 RESID 36 (E): N 120.100 120.100 120.060 0.040 RESID 36 (E): HA 4.260 4.260 4.080 0.180 RESID 36 (E): C 179.000 179.000 179.199 -0.199 RESID 36 (E): CA 58.400 58.400 59.316 -0.916 RESID 36 (E): CB 29.700 29.700 29.189 0.511 RESID 36 (E): H 7.360 7.360 8.250 -0.890 RESID 37 (V): N 121.800 121.800 119.766 2.034 RESID 37 (V): HA 3.370 3.370 3.468 -0.098 RESID 37 (V): C 177.100 177.100 177.836 -0.736 RESID 37 (V): CA 66.900 66.900 66.150 0.750 RESID 37 (V): CB 31.000 31.000 31.246 -0.246 RESID 37 (V): H 7.680 7.680 7.857 -0.177 RESID 38 (W): N 119.800 119.800 120.873 -1.073 RESID 38 (W): HA 3.990 3.990 4.213 -0.223 RESID 38 (W): C 180.700 180.700 178.816 1.884 RESID 38 (W): CA 60.900 60.900 60.793 0.107 RESID 38 (W): CB 29.300 29.300 29.525 -0.225 RESID 38 (W): H 9.160 9.160 8.268 0.892 RESID 39 (S): N 116.100 116.100 116.551 -0.451 RESID 39 (S): HA 4.010 4.010 4.140 -0.130 RESID 39 (S): C 175.700 175.700 176.861 -1.161 RESID 39 (S): CA 62.700 62.700 62.008 0.692 RESID 39 (S): CB 62.700 62.700 63.137 -0.437 RESID 39 (S): H 8.230 8.230 8.223 0.007 RESID 40 (A): N 122.300 122.300 123.591 -1.291 RESID 40 (A): HA 4.020 4.020 4.327 -0.307 RESID 40 (A): C 176.700 176.700 178.994 -2.294 RESID 40 (A): CA 55.200 55.200 55.444 -0.244 RESID 40 (A): CB 18.800 18.800 18.590 0.210 RESID 40 (A): H 7.770 7.770 8.529 -0.759 RESID 41 (C): N 109.400 109.400 112.999 -3.599 RESID 41 (C): HA 4.510 4.510 4.861 -0.351 RESID 41 (C): C 172.200 172.200 175.072 -2.872 RESID 41 (C): CA 61.100 61.100 59.720 1.380 RESID 41 (C): CB 29.800 29.800 27.318 2.482 RESID 41 (C): H 7.080 7.080 7.792 -0.712 RESID 42 (T): N 100.100 100.100 114.089 -13.989 RESID 42 (T): HA 4.240 4.240 4.234 0.006 RESID 42 (T): C 173.500 173.500 174.670 -1.170 RESID 42 (T): CA 62.200 62.200 62.240 -0.040 RESID 42 (T): CB 71.800 71.800 70.009 1.791 RESID 42 (T): H 6.800 6.800 7.573 -0.773 RESID 43 (D): N 123.000 123.000 125.095 -2.095 RESID 43 (D): HA 5.080 5.080 4.690 0.390 RESID 43 (D): CA 50.600 50.600 52.608 -2.007 RESID 43 (D): CB 42.000 42.000 42.398 -0.398 RESID 43 (D): H 8.040 8.040 7.939 0.101 RESID 44 (P): HA 3.960 3.960 4.104 -0.144 RESID 44 (P): C 176.300 176.300 178.140 -1.840 RESID 44 (P): CA 65.900 65.900 65.759 0.141 RESID 44 (P): CB 32.700 32.700 32.142 0.557 RESID 45 (N): N 112.700 112.700 115.223 -2.523 RESID 45 (N): HA 4.520 4.520 4.612 -0.092 RESID 45 (N): C 175.900 175.900 176.326 -0.426 RESID 45 (N): CA 55.100 55.100 54.583 0.517 RESID 45 (N): CB 38.900 38.900 38.487 0.413 RESID 45 (N): H 8.160 8.160 8.221 -0.061 RESID 46 (R): N 117.700 117.700 119.232 -1.532 RESID 46 (R): HA 4.250 4.250 4.625 -0.375 RESID 46 (R): C 177.100 177.100 178.174 -1.074 RESID 46 (R): CA 58.400 58.400 57.261 1.139 RESID 46 (R): CB 31.800 31.800 30.915 0.885 RESID 46 (R): H 7.940 7.940 7.536 0.404 RESID 47 (I): N 120.100 120.100 119.831 0.269 RESID 47 (I): HA 3.420 3.420 3.589 -0.169 RESID 47 (I): C 177.400 177.400 176.507 0.893 RESID 47 (I): CA 64.400 64.400 64.303 0.097 RESID 47 (I): CB 39.500 39.500 38.098 1.402 RESID 47 (I): H 8.610 8.610 7.949 0.661 RESID 48 (N): N 112.100 112.100 117.651 -5.551 RESID 48 (N): HA 3.780 3.780 4.365 -0.585 RESID 48 (N): C 175.300 175.300 176.323 -1.023 RESID 48 (N): CA 54.400 54.400 55.178 -0.778 RESID 48 (N): CB 38.200 38.200 37.783 0.417 RESID 48 (N): H 7.440 7.440 7.941 -0.501 RESID 49 (R): N 115.600 115.600 118.769 -3.169 RESID 49 (R): HA 4.120 4.120 4.066 0.054 RESID 49 (R): C 174.700 174.700 177.390 -2.690 RESID 49 (R): CA 55.900 55.900 58.209 -2.309 RESID 49 (R): CB 29.900 29.900 29.566 0.334 RESID 49 (R): H 7.370 7.370 7.678 -0.308 RESID 50 (W): N 112.500 112.500 116.179 -3.679 RESID 50 (W): HA 4.860 4.860 4.787 0.073 RESID 50 (W): C 173.400 173.400 175.909 -2.509 RESID 50 (W): CA 55.800 55.800 56.591 -0.791 RESID 50 (W): CB 31.500 31.500 30.343 1.157 RESID 50 (W): H 6.860 6.860 7.335 -0.475 RESID 51 (F): N 126.400 126.400 119.789 6.611 RESID 51 (F): HA 4.690 4.690 4.630 0.060 RESID 51 (F): C 173.000 173.000 174.806 -1.806 RESID 51 (F): CA 55.000 55.000 56.656 -1.656 RESID 51 (F): CB 37.600 37.600 41.089 -3.489 RESID 51 (F): H 7.830 7.830 7.353 0.477 RESID 52 (I): N 126.800 126.800 120.019 6.781 RESID 52 (I): HA 3.760 3.760 3.945 -0.185 RESID 52 (I): C 172.600 172.600 175.437 -2.837 RESID 52 (I): CA 59.900 59.900 60.326 -0.426 RESID 52 (I): CB 41.600 41.600 38.393 3.207 RESID 52 (I): H 6.010 6.010 7.472 -1.462 RESID 53 (E): N 124.400 124.400 124.411 -0.011 RESID 53 (E): HA 3.850 3.850 4.130 -0.280 RESID 53 (E): CA 54.800 54.800 54.410 0.390 RESID 53 (E): CB 31.700 31.700 30.013 1.687 RESID 53 (E): H 8.280 8.280 8.353 -0.073 RESID 54 (P): HA 4.920 4.920 4.893 0.027 RESID 54 (P): C 175.500 175.500 176.347 -0.847 RESID 54 (P): CA 62.000 62.000 62.329 -0.329 RESID 54 (P): CB 31.800 31.800 31.675 0.125 RESID 55 (K): N 120.200 120.200 124.143 -3.943 RESID 55 (K): HA 4.780 4.780 4.464 0.316 RESID 55 (K): C 176.000 176.000 176.450 -0.450 RESID 55 (K): CA 54.200 54.200 55.852 -1.652 RESID 55 (K): CB 35.300 35.300 34.630 0.670 RESID 55 (K): H 8.370 8.370 8.573 -0.203 RESID 56 (G): N 109.400 109.400 109.156 0.244 RESID 56 (G): C 171.400 171.400 173.922 -2.522 RESID 56 (G): CA 45.400 45.400 44.898 0.502 RESID 56 (G): H 8.640 8.640 8.017 0.623 RESID 57 (D): N 123.800 123.800 121.817 1.983 RESID 57 (D): HA 4.900 4.900 4.552 0.348 RESID 57 (D): C 175.600 175.600 177.506 -1.906 RESID 57 (D): CA 52.400 52.400 55.616 -3.216 RESID 57 (D): CB 40.700 40.700 41.301 -0.601 RESID 57 (D): H 7.790 7.790 8.312 -0.522 RESID 58 (L): N 122.800 122.800 113.688 9.112 RESID 58 (L): HA 4.270 4.270 3.930 0.340 RESID 58 (L): C 173.700 173.700 175.270 -1.570 RESID 58 (L): CA 54.500 54.500 55.972 -1.472 RESID 58 (L): CB 38.300 38.300 39.980 -1.679 RESID 58 (L): H 8.330 8.330 7.750 0.580 RESID 59 (R): N 121.800 121.800 117.118 4.682 RESID 59 (R): HA 4.710 4.710 4.661 0.049 RESID 59 (R): CA 54.100 54.100 53.057 1.043 RESID 59 (R): CB 31.800 31.800 32.093 -0.293 RESID 59 (R): H 8.120 8.120 7.581 0.539 RESID 60 (E): N 122.800 122.800 122.035 0.765 RESID 60 (E): HA 3.870 3.870 3.911 -0.041 RESID 60 (E): C 177.200 177.200 177.195 0.005 RESID 60 (E): CA 60.000 60.000 58.539 1.461 RESID 60 (E): CB 30.200 30.200 29.023 1.177 RESID 60 (E): H 9.130 9.130 8.838 0.292 RESID 61 (G): N 117.100 117.100 114.855 2.245 RESID 61 (G): C 174.900 174.900 174.442 0.458 RESID 61 (G): CA 45.600 45.600 44.658 0.942 RESID 61 (G): H 8.710 8.710 8.372 0.338 RESID 62 (G): N 110.300 110.300 110.249 0.051 RESID 62 (G): C 174.200 174.200 172.647 1.553 RESID 62 (G): CA 43.400 43.400 43.706 -0.306 RESID 62 (G): H 8.760 8.760 8.275 0.485 RESID 63 (N): N 117.800 117.800 116.527 1.273 RESID 63 (N): HA 5.490 5.490 5.085 0.405 RESID 63 (N): C 171.400 171.400 173.763 -2.363 RESID 63 (N): CA 52.900 52.900 52.382 0.518 RESID 63 (N): CB 41.500 41.500 42.054 -0.554 RESID 63 (N): H 8.890 8.890 8.077 0.813 RESID 64 (F): N 113.500 113.500 117.380 -3.880 RESID 64 (F): HA 5.500 5.500 5.791 -0.291 RESID 64 (F): C 173.200 173.200 173.875 -0.675 RESID 64 (F): CA 55.900 55.900 55.253 0.647 RESID 64 (F): CB 44.600 44.600 41.843 2.757 RESID 64 (F): H 8.700 8.700 8.628 0.072 RESID 65 (A): N 122.200 122.200 120.180 2.020 RESID 65 (A): HA 4.350 4.350 4.614 -0.264 RESID 65 (A): C 176.000 176.000 174.799 1.201 RESID 65 (A): CA 52.500 52.500 51.799 0.701 RESID 65 (A): CB 21.800 21.800 21.842 -0.042 RESID 65 (A): H 8.690 8.690 8.127 0.563 RESID 66 (L): N 123.800 123.800 120.595 3.205 RESID 66 (L): HA 4.520 4.520 4.976 -0.456 RESID 66 (L): C 175.800 175.800 176.265 -0.465 RESID 66 (L): CA 52.500 52.500 53.429 -0.929 RESID 66 (L): CB 42.400 42.400 46.740 -4.340 RESID 66 (L): H 8.350 8.350 8.542 -0.192 RESID 67 (Q): N 127.400 127.400 121.721 5.679 RESID 67 (Q): HA 3.900 3.900 4.241 -0.341 RESID 67 (Q): C 176.600 176.600 176.531 0.069 RESID 67 (Q): CA 57.800 57.800 56.048 1.752 RESID 67 (Q): CB 28.000 28.000 29.367 -1.367 RESID 67 (Q): H 8.590 8.590 8.680 -0.090 RESID 68 (G): N 114.800 114.800 115.190 -0.390 RESID 68 (G): C 173.700 173.700 173.729 -0.029 RESID 68 (G): CA 45.700 45.700 45.446 0.254 RESID 68 (G): H 8.920 8.920 8.821 0.099 RESID 69 (N): N 124.000 124.000 118.637 5.363 RESID 69 (N): HA 4.600 4.600 4.249 0.351 RESID 69 (N): C 173.300 173.300 173.009 0.291 RESID 69 (N): CA 52.900 52.900 52.805 0.095 RESID 69 (N): CB 41.600 41.600 39.739 1.861 RESID 69 (N): H 8.360 8.360 7.783 0.577 RESID 70 (A): N 127.200 127.200 119.380 7.820 RESID 70 (A): HA 4.170 4.170 4.186 -0.016 RESID 70 (A): C 174.500 174.500 174.397 0.103 RESID 70 (A): CA 52.500 52.500 50.590 1.910 RESID 70 (A): CB 18.600 18.600 20.816 -2.216 RESID 70 (A): H 8.930 8.930 7.567 1.363 RESID 71 (S): N 111.000 111.000 112.308 -1.308 RESID 71 (S): HA 4.170 4.170 4.224 -0.054 RESID 71 (S): C 170.900 170.900 173.108 -2.208 RESID 71 (S): CA 56.300 56.300 56.883 -0.583 RESID 71 (S): CB 66.600 66.600 65.446 1.154 RESID 71 (S): H 7.980 7.980 7.997 -0.017 RESID 72 (G): N 102.700 102.700 109.118 -6.418 RESID 72 (G): C 171.700 171.700 171.592 0.108 RESID 72 (G): CA 46.200 46.200 44.084 2.116 RESID 72 (G): H 6.940 6.940 7.156 -0.216 RESID 73 (D): N 117.900 117.900 119.839 -1.939 RESID 73 (D): HA 5.430 5.430 4.802 0.628 RESID 73 (D): C 176.100 176.100 176.095 0.005 RESID 73 (D): CA 52.700 52.700 55.026 -2.326 RESID 73 (D): CB 43.600 43.600 42.936 0.664 RESID 73 (D): H 8.770 8.770 8.327 0.443 RESID 74 (I): N 120.200 120.200 121.786 -1.586 RESID 74 (I): HA 4.530 4.530 4.293 0.237 RESID 74 (I): C 175.600 175.600 176.427 -0.827 RESID 74 (I): CA 61.700 61.700 59.307 2.393 RESID 74 (I): CB 36.700 36.700 35.452 1.248 RESID 74 (I): H 8.060 8.060 8.217 -0.157 RESID 75 (L): N 130.400 130.400 127.565 2.835 RESID 75 (L): HA 4.330 4.330 4.249 0.081 RESID 75 (L): C 178.100 178.100 177.194 0.906 RESID 75 (L): CA 57.000 57.000 57.248 -0.248 RESID 75 (L): CB 42.000 42.000 42.325 -0.325 RESID 75 (L): H 8.710 8.710 8.216 0.494 RESID 76 (R): N 115.700 115.700 115.348 0.352 RESID 76 (R): HA 4.840 4.840 4.532 0.308 RESID 76 (R): C 174.900 174.900 173.914 0.986 RESID 76 (R): CA 54.700 54.700 55.113 -0.413 RESID 76 (R): CB 33.900 33.900 32.676 1.224 RESID 76 (R): H 8.130 8.130 7.966 0.164 RESID 77 (C): N 127.100 127.100 118.967 8.133 RESID 77 (C): HA 5.130 5.130 5.103 0.027 RESID 77 (C): C 171.700 171.700 173.821 -2.121 RESID 77 (C): CA 54.600 54.600 57.647 -3.047 RESID 77 (C): CB 33.000 33.000 30.155 2.845 RESID 77 (C): H 10.630 10.630 8.915 1.715 RESID 78 (E): N 128.200 128.200 124.213 3.987 RESID 78 (E): HA 4.950 4.950 4.797 0.153 RESID 78 (E): CA 52.100 52.100 53.731 -1.631 RESID 78 (E): CB 30.500 30.500 30.190 0.310 RESID 78 (E): H 9.460 9.460 9.186 0.274 RESID 79 (P): HA 2.780 2.780 3.365 -0.585 RESID 79 (P): CA 60.500 60.500 61.111 -0.611 RESID 79 (P): CB 31.600 31.600 31.277 0.323 RESID 80 (P): HA 2.250 2.250 3.064 -0.814 RESID 80 (P): C 171.400 171.400 176.194 -4.794 RESID 80 (P): CA 63.700 63.700 61.576 2.124 RESID 80 (P): CB 30.500 30.500 32.107 -1.607 RESID 81 (R): N 113.700 113.700 119.299 -5.599 RESID 81 (R): HA 4.700 4.700 4.234 0.466 RESID 81 (R): C 176.500 176.500 176.423 0.077 RESID 81 (R): CA 57.400 57.400 57.997 -0.597 RESID 81 (R): CB 34.200 34.200 31.005 3.195 RESID 81 (R): H 7.640 7.640 7.739 -0.099 RESID 82 (R): N 121.000 121.000 114.349 6.651 RESID 82 (R): HA 5.700 5.700 5.611 0.089 RESID 82 (R): C 172.700 172.700 173.994 -1.294 RESID 82 (R): CA 55.900 55.900 55.100 0.800 RESID 82 (R): CB 34.100 34.100 34.157 -0.057 RESID 82 (R): H 7.710 7.710 7.934 -0.224 RESID 83 (L): N 130.800 130.800 116.148 14.652 RESID 83 (L): HA 5.250 5.250 5.107 0.143 RESID 83 (L): C 174.000 174.000 175.167 -1.167 RESID 83 (L): CA 53.700 53.700 54.329 -0.629 RESID 83 (L): CB 47.100 47.100 45.617 1.483 RESID 83 (L): H 9.080 9.080 8.880 0.200 RESID 84 (T): N 124.200 124.200 118.815 5.385 RESID 84 (T): HA 5.340 5.340 5.236 0.104 RESID 84 (T): C 174.100 174.100 173.836 0.264 RESID 84 (T): CA 62.700 62.700 62.140 0.560 RESID 84 (T): CB 69.600 69.600 69.627 -0.027 RESID 84 (T): H 9.310 9.310 8.301 1.009 RESID 85 (I): N 121.600 121.600 123.758 -2.158 RESID 85 (I): HA 5.630 5.630 5.166 0.464 RESID 85 (I): C 175.000 175.000 174.309 0.691 RESID 85 (I): CA 59.300 59.300 58.851 0.449 RESID 85 (I): CB 40.900 40.900 40.868 0.032 RESID 85 (I): H 9.700 9.700 8.791 0.909 RESID 86 (S): N 117.900 117.900 117.832 0.068 RESID 86 (S): HA 5.270 5.270 5.014 0.256 RESID 86 (S): C 172.200 172.200 173.985 -1.785 RESID 86 (S): CA 57.600 57.600 58.075 -0.475 RESID 86 (S): CB 65.700 65.700 65.331 0.369 RESID 86 (S): H 9.290 9.290 8.619 0.671 RESID 87 (W): N 120.000 120.000 123.285 -3.285 RESID 87 (W): HA 5.130 5.130 4.935 0.195 RESID 87 (W): C 175.500 175.500 173.668 1.832 RESID 87 (W): CA 57.900 57.900 57.235 0.665 RESID 87 (W): CB 31.500 31.500 32.812 -1.312 RESID 87 (W): H 7.790 7.790 8.399 -0.609 RESID 88 (V): N 132.200 132.200 128.883 3.317 RESID 88 (V): HA 4.460 4.460 4.361 0.099 RESID 88 (V): C 175.100 175.100 174.333 0.767 RESID 88 (V): CA 62.000 62.000 61.105 0.895 RESID 88 (V): CB 32.500 32.500 32.643 -0.143 RESID 88 (V): H 9.620 9.620 8.386 1.234 RESID 89 (Y): N 130.300 130.300 130.541 -0.241 RESID 89 (Y): HA 4.440 4.440 4.227 0.213 RESID 89 (Y): C 173.900 173.900 175.737 -1.837 RESID 89 (Y): CA 56.800 56.800 58.830 -2.030 RESID 89 (Y): CB 42.100 42.100 37.611 4.489 RESID 89 (Y): H 9.670 9.670 9.015 0.655 RESID 90 (E): N 127.100 127.100 126.330 0.770 RESID 90 (E): HA 3.940 3.940 3.763 0.177 RESID 90 (E): C 176.700 176.700 175.756 0.944 RESID 90 (E): CA 58.300 58.300 58.367 -0.067 RESID 90 (E): CB 29.200 29.200 28.669 0.531 RESID 90 (E): H 8.080 8.080 8.167 -0.087 RESID 91 (G): N 113.100 113.100 108.711 4.389 RESID 91 (G): C 173.900 173.900 173.769 0.131 RESID 91 (G): CA 45.200 45.200 44.974 0.226 RESID 91 (G): H 8.850 8.850 8.288 0.562 RESID 92 (K): N 120.100 120.100 121.981 -1.881 RESID 92 (K): HA 4.990 4.990 4.750 0.240 RESID 92 (K): CA 52.500 52.500 53.380 -0.880 RESID 92 (K): CB 33.200 33.200 32.130 1.070 RESID 92 (K): H 8.270 8.270 7.871 0.399 RESID 93 (P): HA 4.620 4.620 4.273 0.347 RESID 93 (P): C 176.700 176.700 176.468 0.232 RESID 93 (P): CA 62.400 62.400 63.792 -1.393 RESID 93 (P): CB 31.400 31.400 32.112 -0.712 RESID 94 (D): N 124.500 124.500 124.467 0.033 RESID 94 (D): HA 4.860 4.860 5.026 -0.166 RESID 94 (D): C 177.100 177.100 176.470 0.630 RESID 94 (D): CA 55.900 55.900 56.201 -0.301 RESID 94 (D): CB 40.500 40.500 42.284 -1.784 RESID 94 (D): H 8.850 8.850 8.661 0.189 RESID 95 (S): N 118.600 118.600 117.050 1.550 RESID 95 (S): HA 5.280 5.280 5.355 -0.075 RESID 95 (S): C 173.700 173.700 172.973 0.727 RESID 95 (S): CA 57.900 57.900 57.679 0.221 RESID 95 (S): CB 65.600 65.600 66.919 -1.319 RESID 95 (S): H 9.260 9.260 8.473 0.787 RESID 96 (E): N 124.100 124.100 123.797 0.303 RESID 96 (E): HA 5.180 5.180 4.673 0.507 RESID 96 (E): C 172.400 172.400 175.618 -3.218 RESID 96 (E): CA 57.200 57.200 55.039 2.160 RESID 96 (E): CB 36.100 36.100 30.948 5.152 RESID 96 (E): H 8.620 8.620 8.498 0.122 RESID 97 (V): N 128.100 128.100 127.680 0.420 RESID 97 (V): HA 4.770 4.770 4.358 0.412 RESID 97 (V): C 173.100 173.100 174.989 -1.889 RESID 97 (V): CA 60.100 60.100 62.121 -2.021 RESID 97 (V): CB 34.200 34.200 32.273 1.927 RESID 97 (V): H 9.180 9.180 8.734 0.446 RESID 98 (E): N 126.200 126.200 127.578 -1.378 RESID 98 (E): HA 5.580 5.580 5.344 0.236 RESID 98 (E): C 172.100 172.100 174.483 -2.383 RESID 98 (E): CA 54.200 54.200 54.513 -0.313 RESID 98 (E): CB 35.200 35.200 33.067 2.133 RESID 98 (E): H 9.300 9.300 8.832 0.468 RESID 99 (L): N 128.600 128.600 126.211 2.389 RESID 99 (L): HA 5.080 5.080 5.297 -0.217 RESID 99 (L): C 175.100 175.100 174.417 0.683 RESID 99 (L): CA 52.700 52.700 53.522 -0.822 RESID 99 (L): CB 46.400 46.400 45.845 0.555 RESID 99 (L): H 9.330 9.330 8.727 0.603 RESID 100 (R): N 124.700 124.700 127.495 -2.795 RESID 100 (R): HA 5.390 5.390 5.223 0.167 RESID 100 (R): C 175.400 175.400 174.117 1.283 RESID 100 (R): CA 54.600 54.600 54.892 -0.292 RESID 100 (R): CB 34.100 34.100 33.626 0.474 RESID 100 (R): H 9.430 9.430 8.781 0.649 RESID 101 (L): N 122.900 122.900 128.660 -5.760 RESID 101 (L): HA 5.620 5.620 5.749 -0.129 RESID 101 (L): C 177.100 177.100 175.305 1.795 RESID 101 (L): CA 53.000 53.000 53.561 -0.561 RESID 101 (L): CB 44.900 44.900 45.229 -0.329 RESID 101 (L): H 9.120 9.120 8.960 0.160 RESID 102 (S): N 113.800 113.800 116.535 -2.735 RESID 102 (S): HA 4.690 4.690 4.823 -0.133 RESID 102 (S): C 172.700 172.700 172.944 -0.244 RESID 102 (S): CA 57.000 57.000 56.501 0.499 RESID 102 (S): CB 65.700 65.700 66.670 -0.970 RESID 102 (S): H 8.770 8.770 8.335 0.435 RESID 103 (E): N 123.400 123.400 123.475 -0.075 RESID 103 (E): HA 4.440 4.440 4.443 -0.003 RESID 103 (E): C 176.600 176.600 176.768 -0.168 RESID 103 (E): CA 57.500 57.500 57.180 0.320 RESID 103 (E): CB 30.200 30.200 30.083 0.117 RESID 103 (E): H 9.200 9.200 8.616 0.584 RESID 104 (E): N 126.500 126.500 125.502 0.998 RESID 104 (E): HA 4.450 4.450 4.574 -0.124 RESID 104 (E): C 175.600 175.600 177.018 -1.418 RESID 104 (E): CA 55.700 55.700 55.413 0.287 RESID 104 (E): CB 31.300 31.300 30.688 0.612 RESID 104 (E): H 8.110 8.110 8.188 -0.078 RESID 105 (G): N 118.000 118.000 116.576 1.424 RESID 105 (G): C 174.700 174.700 174.617 0.083 RESID 105 (G): CA 47.100 47.100 47.273 -0.173 RESID 105 (G): H 9.030 9.030 8.858 0.172 RESID 106 (D): N 126.200 126.200 125.694 0.506 RESID 106 (D): HA 4.750 4.750 4.932 -0.182 RESID 106 (D): C 175.600 175.600 175.955 -0.355 RESID 106 (D): CA 54.300 54.300 53.213 1.087 RESID 106 (D): CB 40.800 40.800 41.890 -1.090 RESID 106 (D): H 8.800 8.800 8.442 0.358 RESID 107 (G): N 109.500 109.500 107.650 1.850 RESID 107 (G): C 174.400 174.400 173.493 0.907 RESID 107 (G): CA 44.800 44.800 44.599 0.201 RESID 107 (G): H 8.040 8.040 7.926 0.114 RESID 108 (T): N 120.400 120.400 115.074 5.326 RESID 108 (T): HA 4.970 4.970 5.011 -0.041 RESID 108 (T): C 173.000 173.000 172.861 0.139 RESID 108 (T): CA 63.500 63.500 62.130 1.370 RESID 108 (T): CB 73.000 73.000 72.598 0.402 RESID 108 (T): H 9.010 9.010 8.375 0.635 RESID 109 (L): N 129.000 129.000 128.363 0.637 RESID 109 (L): HA 4.790 4.790 4.675 0.115 RESID 109 (L): C 173.500 173.500 174.162 -0.662 RESID 109 (L): CA 54.300 54.300 53.970 0.330 RESID 109 (L): CB 42.900 42.900 44.017 -1.117 RESID 109 (L): H 9.410 9.410 8.786 0.624 RESID 110 (L): N 132.200 132.200 129.222 2.978 RESID 110 (L): HA 4.820 4.820 5.095 -0.275 RESID 110 (L): C 174.100 174.100 174.994 -0.894 RESID 110 (L): CA 54.900 54.900 53.700 1.200 RESID 110 (L): CB 45.300 45.300 44.502 0.798 RESID 110 (L): H 9.430 9.430 8.649 0.781 RESID 111 (E): N 125.800 125.800 126.847 -1.047 RESID 111 (E): HA 5.530 5.530 4.799 0.731 RESID 111 (E): C 173.500 173.500 174.715 -1.215 RESID 111 (E): CA 54.500 54.500 54.948 -0.448 RESID 111 (E): CB 33.100 33.100 31.540 1.560 RESID 111 (E): H 8.970 8.970 8.875 0.095 RESID 112 (L): N 127.300 127.300 128.433 -1.133 RESID 112 (L): HA 5.030 5.030 4.875 0.155 RESID 112 (L): C 173.700 173.700 174.660 -0.960 RESID 112 (L): CA 53.200 53.200 53.523 -0.323 RESID 112 (L): CB 45.400 45.400 43.540 1.860 RESID 112 (L): H 8.950 8.950 8.744 0.206 RESID 113 (E): N 127.900 127.900 128.338 -0.438 RESID 113 (E): HA 5.750 5.750 5.154 0.596 RESID 113 (E): C 174.200 174.200 174.683 -0.483 RESID 113 (E): CA 52.900 52.900 54.367 -1.467 RESID 113 (E): CB 33.300 33.300 32.746 0.554 RESID 113 (E): H 9.350 9.350 8.885 0.465 RESID 114 (H): N 128.200 128.200 126.386 1.814 RESID 114 (H): HA 5.240 5.240 5.112 0.128 RESID 114 (H): C 173.900 173.900 172.904 0.996 RESID 114 (H): CA 54.300 54.300 54.717 -0.417 RESID 114 (H): CB 34.600 34.600 33.261 1.339 RESID 114 (H): H 8.770 8.770 8.830 -0.060 RESID 115 (A): N 128.600 128.600 131.005 -2.405 RESID 115 (A): HA 5.150 5.150 5.369 -0.219 RESID 115 (A): C 175.400 175.400 175.788 -0.388 RESID 115 (A): CA 50.100 50.100 50.372 -0.272 RESID 115 (A): CB 22.500 22.500 20.841 1.659 RESID 115 (A): H 9.360 9.360 8.664 0.696 RESID 116 (T): N 115.800 115.800 118.058 -2.258 RESID 116 (T): HA 4.960 4.960 4.898 0.062 RESID 116 (T): C 172.200 172.200 175.014 -2.814 RESID 116 (T): CA 58.800 58.800 59.858 -1.058 RESID 116 (T): CB 69.200 69.200 71.719 -2.519 RESID 116 (T): H 8.760 8.760 8.503 0.257 RESID 117 (T): N 116.000 116.000 116.620 -0.620 RESID 117 (T): HA 4.390 4.390 4.501 -0.111 RESID 117 (T): C 174.400 174.400 174.755 -0.355 RESID 117 (T): CA 62.900 62.900 62.847 0.053 RESID 117 (T): CB 68.800 68.800 69.100 -0.300 RESID 117 (T): H 8.460 8.460 8.735 -0.275 RESID 118 (S): N 116.400 116.400 118.337 -1.937 RESID 118 (S): HA 4.890 4.890 4.712 0.178 RESID 118 (S): C 174.700 174.700 174.500 0.200 RESID 118 (S): CA 55.400 55.400 57.218 -1.818 RESID 118 (S): CB 63.000 63.000 65.254 -2.254 RESID 118 (S): H 7.730 7.730 7.491 0.239 RESID 119 (E): N 130.300 130.300 126.485 3.815 RESID 119 (E): HA 3.940 3.940 3.840 0.100 RESID 119 (E): C 178.400 178.400 178.233 0.167 RESID 119 (E): CA 59.900 59.900 60.575 -0.675 RESID 119 (E): CB 29.700 29.700 29.282 0.418 RESID 119 (E): H 9.000 9.000 9.123 -0.123 RESID 120 (Q): N 117.300 117.300 117.239 0.061 RESID 120 (Q): HA 4.120 4.120 3.984 0.136 RESID 120 (Q): C 177.900 177.900 178.065 -0.165 RESID 120 (Q): CA 58.400 58.400 58.853 -0.453 RESID 120 (Q): CB 28.000 28.000 27.893 0.107 RESID 120 (Q): H 8.410 8.410 8.604 -0.194 RESID 121 (M): N 118.300 118.300 119.547 -1.247 RESID 121 (M): HA 4.240 4.240 4.134 0.106 RESID 121 (M): C 176.400 176.400 178.380 -1.980 RESID 121 (M): CA 57.300 57.300 57.736 -0.436 RESID 121 (M): CB 32.400 32.400 31.858 0.542 RESID 121 (M): H 7.640 7.640 8.030 -0.390 RESID 122 (L): N 118.700 118.700 118.880 -0.180 RESID 122 (L): HA 3.630 3.630 3.795 -0.165 RESID 122 (L): C 177.100 177.100 178.996 -1.896 RESID 122 (L): CA 58.300 58.300 57.766 0.534 RESID 122 (L): CB 41.900 41.900 41.601 0.299 RESID 122 (L): H 7.470 7.470 7.840 -0.370 RESID 123 (V): N 114.600 114.600 118.900 -4.300 RESID 123 (V): HA 3.360 3.360 3.557 -0.197 RESID 123 (V): C 176.700 176.700 178.230 -1.530 RESID 123 (V): CA 66.600 66.600 66.215 0.385 RESID 123 (V): CB 31.800 31.800 30.849 0.951 RESID 123 (V): H 7.040 7.040 7.650 -0.610 RESID 124 (E): N 116.700 116.700 120.211 -3.511 RESID 124 (E): HA 3.900 3.900 3.885 0.015 RESID 124 (E): C 180.700 180.700 178.887 1.813 RESID 124 (E): CA 59.300 59.300 59.320 -0.020 RESID 124 (E): CB 29.900 29.900 29.348 0.552 RESID 124 (E): H 7.200 7.200 8.323 -1.123 RESID 125 (V): N 114.700 114.700 115.737 -1.037 RESID 125 (V): HA 3.930 3.930 3.523 0.407 RESID 125 (V): C 177.900 177.900 177.394 0.506 RESID 125 (V): CA 63.800 63.800 65.208 -1.408 RESID 125 (V): CB 30.400 30.400 30.551 -0.151 RESID 125 (V): H 8.620 8.620 7.335 1.285 RESID 126 (G): N 112.200 112.200 107.881 4.319 RESID 126 (G): C 174.800 174.800 176.282 -1.482 RESID 126 (G): CA 47.200 47.200 46.470 0.730 RESID 126 (G): H 7.750 7.750 7.375 0.375 RESID 127 (V): N 119.100 119.100 122.895 -3.795 RESID 127 (V): HA 3.510 3.510 3.829 -0.319 RESID 127 (V): C 179.100 179.100 177.731 1.369 RESID 127 (V): CA 67.400 67.400 66.037 1.363 RESID 127 (V): CB 32.500 32.500 31.639 0.861 RESID 127 (V): H 7.680 7.680 7.664 0.016 RESID 128 (G): N 106.300 106.300 107.788 -1.488 RESID 128 (G): C 177.900 177.900 175.947 1.953 RESID 128 (G): CA 47.300 47.300 47.248 0.052 RESID 128 (G): H 8.210 8.210 8.114 0.096 RESID 129 (W): N 122.500 122.500 121.943 0.557 RESID 129 (W): HA 4.890 4.890 4.268 0.622 RESID 129 (W): C 179.100 179.100 178.933 0.167 RESID 129 (W): CA 59.800 59.800 59.569 0.231 RESID 129 (W): CB 30.100 30.100 29.380 0.720 RESID 129 (W): H 8.880 8.880 8.022 0.858 RESID 130 (E): N 119.000 119.000 118.516 0.484 RESID 130 (E): HA 4.020 4.020 4.105 -0.085 RESID 130 (E): C 179.300 179.300 179.217 0.083 RESID 130 (E): CA 62.900 62.900 59.239 3.662 RESID 130 (E): CB 30.600 30.600 29.488 1.112 RESID 130 (E): H 8.210 8.210 7.724 0.486 RESID 131 (M): N 117.100 117.100 118.977 -1.877 RESID 131 (M): HA 4.330 4.330 4.269 0.061 RESID 131 (M): C 178.500 178.500 178.612 -0.112 RESID 131 (M): CA 57.700 57.700 58.322 -0.622 RESID 131 (M): CB 30.600 30.600 32.093 -1.493 RESID 131 (M): H 8.210 8.210 7.995 0.215 RESID 132 (A): N 121.400 121.400 122.023 -0.623 RESID 132 (A): HA 4.720 4.720 4.759 -0.039 RESID 132 (A): C 180.900 180.900 180.160 0.740 RESID 132 (A): CA 55.700 55.700 55.410 0.290 RESID 132 (A): CB 18.200 18.200 18.720 -0.520 RESID 132 (A): H 7.910 7.910 8.283 -0.373 RESID 133 (L): N 117.200 117.200 117.749 -0.549 RESID 133 (L): HA 4.150 4.150 4.310 -0.160 RESID 133 (L): C 180.300 180.300 178.641 1.659 RESID 133 (L): CA 57.300 57.300 57.038 0.262 RESID 133 (L): CB 40.600 40.600 41.203 -0.603 RESID 133 (L): H 9.190 9.190 8.065 1.125 RESID 134 (D): N 122.600 122.600 121.676 0.924 RESID 134 (D): HA 4.580 4.580 4.345 0.235 RESID 134 (D): C 179.900 179.900 178.540 1.360 RESID 134 (D): CA 57.800 57.800 57.872 -0.072 RESID 134 (D): CB 39.800 39.800 41.169 -1.369 RESID 134 (D): H 7.930 7.930 7.759 0.171 RESID 135 (F): N 119.300 119.300 118.949 0.351 RESID 135 (F): HA 4.580 4.580 4.390 0.190 RESID 135 (F): C 178.000 178.000 178.312 -0.312 RESID 135 (F): CA 61.700 61.700 61.731 -0.031 RESID 135 (F): CB 39.400 39.400 38.793 0.607 RESID 135 (F): H 7.690 7.690 8.393 -0.703 RESID 136 (L): N 124.400 124.400 120.194 4.206 RESID 136 (L): HA 3.200 3.200 3.905 -0.705 RESID 136 (L): C 178.800 178.800 178.507 0.293 RESID 136 (L): CA 58.400 58.400 57.153 1.247 RESID 136 (L): CB 38.800 38.800 40.956 -2.156 RESID 136 (L): H 7.930 7.930 8.115 -0.185 RESID 137 (G): N 104.200 104.200 107.304 -3.104 RESID 137 (G): C 176.100 176.100 176.176 -0.076 RESID 137 (G): CA 47.900 47.900 47.069 0.831 RESID 137 (G): H 8.340 8.340 7.733 0.607 RESID 138 (M): N 119.300 119.300 121.424 -2.124 RESID 138 (M): HA 4.090 4.090 4.115 -0.025 RESID 138 (M): C 177.700 177.700 178.143 -0.443 RESID 138 (M): CA 59.400 59.400 59.358 0.043 RESID 138 (M): CB 34.500 34.500 32.741 1.759 RESID 138 (M): H 7.550 7.550 8.010 -0.460 RESID 139 (F): N 120.400 120.400 121.668 -1.268 RESID 139 (F): HA 4.380 4.380 4.700 -0.320 RESID 139 (F): C 179.100 179.100 177.777 1.323 RESID 139 (F): CA 60.800 60.800 60.660 0.140 RESID 139 (F): CB 39.200 39.200 39.258 -0.057 RESID 139 (F): H 8.600 8.600 8.136 0.464 RESID 140 (I): N 121.300 121.300 115.888 5.412 RESID 140 (I): HA 3.420 3.420 3.460 -0.040 RESID 140 (I): C 177.500 177.500 177.370 0.130 RESID 140 (I): CA 63.100 63.100 63.463 -0.363 RESID 140 (I): CB 37.100 37.100 37.804 -0.704 RESID 140 (I): H 8.780 8.780 7.796 0.984 RESID 141 (R): N 116.500 116.500 118.929 -2.429 RESID 141 (R): HA 4.220 4.220 4.222 -0.002 RESID 141 (R): C 176.700 176.700 176.976 -0.276 RESID 141 (R): CA 57.500 57.500 57.471 0.029 RESID 141 (R): CB 31.500 31.500 31.642 -0.142 RESID 141 (R): H 7.730 7.730 7.805 -0.075 RESID 142 (G): N 106.800 106.800 105.617 1.183 RESID 142 (G): C 174.900 174.900 175.315 -0.415 RESID 142 (G): CA 45.700 45.700 45.109 0.591 RESID 142 (G): H 7.570 7.570 8.091 -0.521 RESID 143 (D): N 119.400 119.400 122.045 -2.645 RESID 143 (D): HA 4.780 4.780 4.537 0.243 RESID 143 (D): C 175.400 175.400 176.913 -1.513 RESID 143 (D): CA 54.200 54.200 56.165 -1.965 RESID 143 (D): CB 42.100 42.100 41.226 0.874 RESID 143 (D): H 8.290 8.290 8.101 0.189 RESID 144 (L): N 121.300 121.300 121.074 0.226 RESID 144 (L): HA 4.810 4.810 4.945 -0.135 RESID 144 (L): CA 52.800 52.800 51.770 1.030 RESID 144 (L): CB 42.500 42.500 44.020 -1.520 RESID 144 (L): H 8.010 8.010 7.561 0.449 RESID 145 (P): HA 4.480 4.480 4.737 -0.257 RESID 145 (P): C 177.600 177.600 176.292 1.308 RESID 145 (P): CA 63.500 63.500 63.581 -0.081 RESID 145 (P): CB 32.200 32.200 32.482 -0.282 RESID 146 (G): N 108.900 108.900 104.316 4.584 RESID 146 (G): C 174.300 174.300 173.186 1.114 RESID 146 (G): CA 45.100 45.100 45.233 -0.133 RESID 146 (G): H 8.530 8.530 7.689 0.841 RESID 147 (G): N 108.800 108.800 110.969 -2.169 RESID 147 (G): CA 44.500 44.500 45.106 -0.606 RESID 147 (G): H 8.080 8.080 7.946 0.134 RESID 148 (P): HA 4.440 4.440 4.322 0.118 RESID 148 (P): C 176.800 176.800 176.274 0.526 RESID 148 (P): CA 63.000 63.000 61.536 1.464 RESID 148 (P): CB 32.100 32.100 33.259 -1.159 RESID 149 (V): N 121.400 121.400 117.441 3.959 RESID 149 (V): HA 4.390 4.390 4.247 0.143 RESID 149 (V): CA 59.800 59.800 59.290 0.510 RESID 149 (V): CB 32.600 32.600 29.708 2.892 RESID 149 (V): H 8.220 8.220 8.152 0.068 RESID 150 (P): HA 4.380 4.380 4.267 0.113 RESID 150 (P): C 177.200 177.200 176.547 0.653 RESID 150 (P): CA 63.300 63.300 64.916 -1.616 RESID 150 (P): CB 32.100 32.100 32.413 -0.313 RESID 151 (E): N 120.700 120.700 114.635 6.065 RESID 151 (E): HA 4.170 4.170 4.336 -0.166 RESID 151 (E): CA 57.400 57.400 56.333 1.067 RESID 151 (E): CB 29.900 29.900 29.483 0.416 RESID 151 (E): H 8.620 8.620 8.344 0.276 RESID 152 (D): N 119.900 119.900 121.924 -2.024 RESID 152 (D): HA 4.570 4.570 4.419 0.151 RESID 152 (D): C 176.000 176.000 176.776 -0.776 RESID 152 (D): CA 54.200 54.200 55.488 -1.288 RESID 152 (D): CB 41.000 41.000 40.620 0.380 RESID 152 (D): H 8.250 8.250 8.337 -0.087 RESID 153 (A): N 124.000 124.000 120.228 3.772 RESID 153 (A): HA 4.270 4.270 4.054 0.216 RESID 153 (A): C 177.400 177.400 176.875 0.525 RESID 153 (A): CA 52.700 52.700 52.281 0.419 RESID 153 (A): CB 19.200 19.200 17.590 1.610 RESID 153 (A): H 8.040 8.040 7.913 0.127 RESID 154 (A): N 122.600 122.600 120.749 1.851 RESID 154 (A): HA 4.260 4.260 4.714 -0.454 RESID 154 (A): C 177.900 177.900 177.725 0.175 RESID 154 (A): CA 52.600 52.600 51.799 0.801 RESID 154 (A): CB 19.300 19.300 18.568 0.732 RESID 154 (A): H 8.190 8.190 8.071 0.119 RESID 155 (E): N 119.400 119.400 123.252 -3.852 RESID 155 (E): HA 4.220 4.220 4.425 -0.205 RESID 155 (E): C 176.200 176.200 177.154 -0.954 RESID 155 (E): CA 56.500 56.500 58.092 -1.592 RESID 155 (E): CB 30.300 30.300 31.061 -0.762 RESID 155 (E): H 8.190 8.190 8.323 -0.133 RESID 156 (E): N 121.000 121.000 116.100 4.900 RESID 156 (E): HA 4.240 4.240 4.471 -0.231 RESID 156 (E): C 175.800 175.800 176.928 -1.128 RESID 156 (E): CA 56.300 56.300 56.549 -0.249 RESID 156 (E): CB 30.300 30.300 30.190 0.110 RESID 156 (E): H 8.230 8.230 8.526 -0.296 RESID 157 (F): N 121.400 121.400 120.119 1.281 RESID 157 (F): HA 4.590 4.590 4.385 0.205 RESID 157 (F): C 175.100 175.100 175.423 -0.323 RESID 157 (F): CA 57.700 57.700 59.771 -2.071 RESID 157 (F): CB 39.900 39.900 39.602 0.298 RESID 157 (F): H 8.240 8.240 8.442 -0.202 RESID 158 (E): N 124.400 124.400 120.346 4.054 RESID 158 (E): HA 4.600 4.600 4.517 0.083 RESID 158 (E): CA 53.700 53.700 53.604 0.096 RESID 158 (E): CB 30.400 30.400 29.548 0.852 RESID 158 (E): H 8.130 8.130 8.062 0.068 RESID 159 (P): HA 4.460 4.460 4.510 -0.050 RESID 159 (P): C 176.200 176.200 175.895 0.305 RESID 159 (P): CA 62.800 62.800 62.320 0.480 RESID 159 (P): CB 32.300 32.300 30.790 1.510 RESID 160 (S): N 118.600 118.600 118.775 -0.175 RESID 160 (S): HA 4.780 4.780 4.469 0.311 RESID 160 (S): CA 56.200 56.200 57.557 -1.357 RESID 160 (S): CB 63.200 63.200 63.599 -0.398 RESID 160 (S): H 8.290 8.290 7.675 0.615 RESID 161 (P): HA 4.350 4.350 4.310 0.040 RESID 161 (P): C 179.400 179.400 178.860 0.540 RESID 161 (P): CA 65.500 65.500 65.236 0.264 RESID 161 (P): CB 31.700 31.700 31.915 -0.214 RESID 162 (E): N 118.300 118.300 119.233 -0.933 RESID 162 (E): HA 4.160 4.160 4.174 -0.014 RESID 162 (E): C 178.300 178.300 178.916 -0.616 RESID 162 (E): CA 59.300 59.300 59.204 0.096 RESID 162 (E): CB 29.400 29.400 29.087 0.313 RESID 162 (E): H 8.540 8.540 8.611 -0.071 RESID 163 (M): N 119.400 119.400 119.830 -0.430 RESID 163 (M): HA 4.260 4.260 4.311 -0.051 RESID 163 (M): C 179.200 179.200 178.049 1.151 RESID 163 (M): CA 58.200 58.200 57.613 0.587 RESID 163 (M): CB 32.500 32.500 31.973 0.527 RESID 163 (M): H 7.830 7.830 8.184 -0.354 RESID 164 (M): N 119.300 119.300 119.209 0.091 RESID 164 (M): HA 4.260 4.260 4.093 0.167 RESID 164 (M): C 178.600 178.600 178.325 0.275 RESID 164 (M): CA 58.200 58.200 58.194 0.006 RESID 164 (M): CB 31.900 31.900 31.371 0.529 RESID 164 (M): H 8.320 8.320 8.640 -0.320 RESID 165 (R): N 121.200 121.200 119.963 1.237 RESID 165 (R): HA 4.160 4.160 3.886 0.274 RESID 165 (R): C 178.800 178.800 178.779 0.021 RESID 165 (R): CA 59.400 59.400 59.863 -0.463 RESID 165 (R): CB 29.900 29.900 30.217 -0.317 RESID 165 (R): H 8.020 8.020 7.668 0.352 RESID 166 (I): N 120.500 120.500 118.480 2.020 RESID 166 (I): HA 3.920 3.920 4.290 -0.370 RESID 166 (I): C 178.500 178.500 178.512 -0.012 RESID 166 (I): CA 64.500 64.500 63.051 1.449 RESID 166 (I): CB 37.900 37.900 37.001 0.899 RESID 166 (I): H 8.110 8.110 8.125 -0.015 RESID 167 (S): N 116.300 116.300 114.216 2.084 RESID 167 (S): HA 4.240 4.240 4.293 -0.053 RESID 167 (S): C 177.300 177.300 176.707 0.593 RESID 167 (S): CA 62.500 62.500 60.860 1.640 RESID 167 (S): CB 62.800 62.800 63.144 -0.344 RESID 167 (S): H 8.290 8.290 8.226 0.064 RESID 168 (Q): N 123.300 123.300 120.527 2.773 RESID 168 (Q): HA 4.110 4.110 4.284 -0.174 RESID 168 (Q): C 178.600 178.600 178.195 0.405 RESID 168 (Q): CA 59.200 59.200 57.899 1.301 RESID 168 (Q): CB 28.000 28.000 27.763 0.237 RESID 168 (Q): H 8.080 8.080 7.940 0.140 RESID 169 (E): N 121.200 121.200 122.026 -0.826 RESID 169 (E): HA 4.090 4.090 3.929 0.161 RESID 169 (E): C 180.500 180.500 179.018 1.482 RESID 169 (E): CA 59.500 59.500 59.695 -0.195 RESID 169 (E): CB 29.700 29.700 29.538 0.162 RESID 169 (E): H 8.380 8.380 8.027 0.353 RESID 170 (R): N 120.800 120.800 117.372 3.428 RESID 170 (R): HA 4.010 4.010 4.282 -0.272 RESID 170 (R): C 178.100 178.100 178.997 -0.897 RESID 170 (R): CA 59.900 59.900 57.002 2.897 RESID 170 (R): CB 30.600 30.600 29.710 0.890 RESID 170 (R): H 8.670 8.670 7.766 0.904 RESID 171 (G): N 108.200 108.200 108.689 -0.489 RESID 171 (G): C 176.600 176.600 176.392 0.208 RESID 171 (G): CA 47.800 47.800 47.119 0.681 RESID 171 (G): H 8.550 8.550 8.348 0.202 RESID 172 (E): N 121.900 121.900 122.197 -0.297 RESID 172 (E): HA 4.110 4.110 3.951 0.159 RESID 172 (E): C 179.300 179.300 179.020 0.280 RESID 172 (E): CA 59.300 59.300 59.096 0.204 RESID 172 (E): CB 29.300 29.300 29.563 -0.263 RESID 172 (E): H 8.190 8.190 8.169 0.021 RESID 173 (A): N 123.500 123.500 122.511 0.989 RESID 173 (A): HA 4.150 4.150 4.018 0.132 RESID 173 (A): C 181.500 181.500 179.558 1.942 RESID 173 (A): CA 55.000 55.000 54.783 0.217 RESID 173 (A): CB 17.100 17.100 18.002 -0.902 RESID 173 (A): H 7.800 7.800 7.537 0.263 RESID 174 (W): N 118.100 118.100 118.836 -0.736 RESID 174 (W): HA 4.540 4.540 4.339 0.201 RESID 174 (W): C 178.500 178.500 178.453 0.047 RESID 174 (W): CA 60.600 60.600 59.801 0.799 RESID 174 (W): CB 30.800 30.800 29.322 1.478 RESID 174 (W): H 8.400 8.400 8.348 0.052 RESID 175 (A): N 121.700 121.700 122.535 -0.835 RESID 175 (A): HA 3.920 3.920 4.238 -0.318 RESID 175 (A): C 179.600 179.600 179.252 0.348 RESID 175 (A): CA 55.600 55.600 54.966 0.634 RESID 175 (A): CB 17.900 17.900 17.992 -0.092 RESID 175 (A): H 8.800 8.800 8.331 0.469 RESID 176 (A): N 119.000 119.000 120.984 -1.984 RESID 176 (A): HA 4.190 4.190 4.048 0.142 RESID 176 (A): C 180.300 180.300 179.227 1.073 RESID 176 (A): CA 54.800 54.800 54.887 -0.087 RESID 176 (A): CB 17.900 17.900 18.501 -0.601 RESID 176 (A): H 7.860 7.860 7.833 0.027 RESID 177 (L): N 118.500 118.500 118.865 -0.365 RESID 177 (L): HA 4.210 4.210 4.092 0.118 RESID 177 (L): C 179.400 179.400 179.686 -0.286 RESID 177 (L): CA 57.600 57.600 57.655 -0.055 RESID 177 (L): CB 42.700 42.700 41.989 0.711 RESID 177 (L): H 7.460 7.460 7.833 -0.373 RESID 178 (V): N 118.500 118.500 117.889 0.611 RESID 178 (V): HA 3.660 3.660 3.767 -0.107 RESID 178 (V): C 177.600 177.600 176.914 0.686 RESID 178 (V): CA 66.000 66.000 64.849 1.151 RESID 178 (V): CB 32.400 32.400 32.072 0.328 RESID 178 (V): H 8.640 8.640 8.147 0.493 RESID 179 (H): N 116.000 116.000 117.198 -1.198 RESID 179 (H): HA 4.780 4.780 4.578 0.202 RESID 179 (H): C 175.300 175.300 175.406 -0.106 RESID 179 (H): CA 56.200 56.200 57.380 -1.180 RESID 179 (H): CB 28.500 28.500 30.061 -1.561 RESID 179 (H): H 8.150 8.150 7.900 0.250 RESID 180 (S): N 115.000 115.000 113.107 1.893 RESID 180 (S): HA 4.480 4.480 4.712 -0.232 RESID 180 (S): C 175.100 175.100 174.255 0.845 RESID 180 (S): CA 59.500 59.500 57.493 2.007 RESID 180 (S): CB 64.000 64.000 65.546 -1.546 RESID 180 (S): H 7.820 7.820 7.673 0.147 RESID 181 (G): N 111.100 111.100 106.617 4.483 RESID 181 (G): C 173.400 173.400 172.960 0.440 RESID 181 (G): CA 45.500 45.500 45.195 0.305 RESID 181 (G): H 8.330 8.330 8.334 -0.004 N HA C CA CB H RESID 3 (S): -0.841 -0.251 0.846 0.860 -2.145 0.275 RESID 4 (G): 0.263 ----- 0.315 -0.688 ----- -0.148 RESID 5 (Q): 0.051 0.026 0.466 -0.079 1.706 0.023 RESID 6 (A): 1.171 -0.297 1.834 1.336 1.072 0.433 RESID 7 (T): 1.052 -0.731 -0.280 1.769 0.686 0.223 RESID 8 (E): -0.084 -0.100 -1.215 -0.152 -0.030 0.397 RESID 9 (R): -1.129 -0.464 -0.272 -0.147 -0.529 -0.526 RESID 10 (A): 2.722 -0.039 -1.224 -0.737 1.822 0.799 RESID 11 (L): -1.249 0.191 1.659 -0.329 -1.685 -0.067 RESID 12 (G): 5.855 ----- 2.400 -0.772 ----- 0.090 RESID 13 (R): 0.272 -0.060 0.428 1.251 1.332 -0.059 RESID 14 (R): 1.124 -0.085 -0.143 -0.156 1.664 -0.130 RESID 15 (T): 3.918 -0.363 -1.238 1.535 -0.532 0.389 RESID 16 (I): 0.528 0.112 ----- 1.249 0.803 -0.048 RESID 17 (P): ----- 0.000 1.235 1.858 -0.681 ----- RESID 18 (A): -2.945 -0.068 -0.173 1.010 -0.159 -0.142 RESID 19 (G): 0.281 ----- -0.253 -0.289 ----- 0.546 RESID 20 (E): -0.207 0.014 -0.190 0.130 -0.345 -0.131 RESID 21 (A): 0.420 -0.021 0.937 0.227 1.214 -0.087 RESID 22 (R): -0.146 0.242 -2.522 2.326 0.497 0.003 RESID 23 (S): -0.299 0.225 0.289 -1.222 1.696 -0.156 RESID 24 (I): -6.750 0.125 0.790 -2.067 1.110 -0.590 RESID 25 (I): -5.360 0.392 0.051 0.622 0.619 0.729 RESID 26 (I): 0.000 0.012 0.089 -0.282 3.011 0.438 RESID 27 (R): -3.477 0.450 1.134 -0.763 0.413 -0.220 RESID 28 (Q): 1.033 -0.683 -0.788 -0.228 1.550 0.659 RESID 29 (R): -3.858 0.245 -0.233 0.512 1.087 0.516 RESID 30 (Y): -4.626 -0.003 -0.046 0.241 1.925 0.183 RESID 31 (D): 1.752 0.380 -0.034 -0.396 0.545 0.238 RESID 32 (A): 0.614 -0.086 ----- 0.243 0.036 0.029 RESID 33 (P): ----- 0.176 0.794 -1.158 0.668 ----- RESID 34 (V): 1.625 0.180 -0.671 -0.413 0.139 0.029 RESID 35 (D): -3.831 0.015 0.952 -0.046 -0.379 0.072 RESID 36 (E): 0.040 0.180 -0.199 -0.916 0.511 -0.890 RESID 37 (V): 2.034 -0.098 -0.736 0.750 -0.246 -0.177 RESID 38 (W): -1.073 -0.223 1.884 0.107 -0.225 0.892 RESID 39 (S): -0.451 -0.130 -1.161 0.692 -0.437 0.007 RESID 40 (A): -1.291 -0.307 -2.294 -0.244 0.210 -0.759 RESID 41 (C): -3.599 -0.351 -2.872 1.380 2.482 -0.712 RESID 42 (T): -13.989 0.006 -1.170 -0.040 1.791 -0.773 RESID 43 (D): -2.095 0.390 ----- -2.007 -0.398 0.101 RESID 44 (P): ----- -0.144 -1.840 0.141 0.557 ----- RESID 45 (N): -2.523 -0.092 -0.426 0.517 0.413 -0.061 RESID 46 (R): -1.532 -0.375 -1.074 1.139 0.885 0.404 RESID 47 (I): 0.269 -0.169 0.893 0.097 1.402 0.661 RESID 48 (N): -5.551 -0.585 -1.023 -0.778 0.417 -0.501 RESID 49 (R): -3.169 0.054 -2.690 -2.309 0.334 -0.308 RESID 50 (W): -3.679 0.073 -2.509 -0.791 1.157 -0.475 RESID 51 (F): 6.611 0.060 -1.806 -1.656 -3.489 0.477 RESID 52 (I): 6.781 -0.185 -2.837 -0.426 3.207 -1.462 RESID 53 (E): -0.011 -0.280 ----- 0.390 1.687 -0.073 RESID 54 (P): ----- 0.027 -0.847 -0.329 0.125 ----- RESID 55 (K): -3.943 0.316 -0.450 -1.652 0.670 -0.203 RESID 56 (G): 0.244 ----- -2.522 0.502 ----- 0.623 RESID 57 (D): 1.983 0.348 -1.906 -3.216 -0.601 -0.522 RESID 58 (L): 9.112 0.340 -1.570 -1.472 -1.679 0.580 RESID 59 (R): 4.682 0.049 ----- 1.043 -0.293 0.539 RESID 60 (E): 0.765 -0.041 0.005 1.461 1.177 0.292 RESID 61 (G): 2.245 ----- 0.458 0.942 ----- 0.338 RESID 62 (G): 0.051 ----- 1.553 -0.306 ----- 0.485 RESID 63 (N): 1.273 0.405 -2.363 0.518 -0.554 0.813 RESID 64 (F): -3.880 -0.291 -0.675 0.647 2.757 0.072 RESID 65 (A): 2.020 -0.264 1.201 0.701 -0.042 0.563 RESID 66 (L): 3.205 -0.456 -0.465 -0.929 -4.340 -0.192 RESID 67 (Q): 5.679 -0.341 0.069 1.752 -1.367 -0.090 RESID 68 (G): -0.390 ----- -0.029 0.254 ----- 0.099 RESID 69 (N): 5.363 0.351 0.291 0.095 1.861 0.577 RESID 70 (A): 7.820 -0.016 0.103 1.910 -2.216 1.363 RESID 71 (S): -1.308 -0.054 -2.208 -0.583 1.154 -0.017 RESID 72 (G): -6.418 ----- 0.108 2.116 ----- -0.216 RESID 73 (D): -1.939 0.628 0.005 -2.326 0.664 0.443 RESID 74 (I): -1.586 0.237 -0.827 2.393 1.248 -0.157 RESID 75 (L): 2.835 0.081 0.906 -0.248 -0.325 0.494 RESID 76 (R): 0.352 0.308 0.986 -0.413 1.224 0.164 RESID 77 (C): 8.133 0.027 -2.121 -3.047 2.845 1.715 RESID 78 (E): 3.987 0.153 ----- -1.631 0.310 0.274 RESID 79 (P): ----- -0.585 ----- -0.611 0.323 ----- RESID 80 (P): ----- -0.814 -4.794 2.124 -1.607 ----- RESID 81 (R): -5.599 0.466 0.077 -0.597 3.195 -0.099 RESID 82 (R): 6.651 0.089 -1.294 0.800 -0.057 -0.224 RESID 83 (L): 14.652 0.143 -1.167 -0.629 1.483 0.200 RESID 84 (T): 5.385 0.104 0.264 0.560 -0.027 1.009 RESID 85 (I): -2.158 0.464 0.691 0.449 0.032 0.909 RESID 86 (S): 0.068 0.256 -1.785 -0.475 0.369 0.671 RESID 87 (W): -3.285 0.195 1.832 0.665 -1.312 -0.609 RESID 88 (V): 3.317 0.099 0.767 0.895 -0.143 1.234 RESID 89 (Y): -0.241 0.213 -1.837 -2.030 4.489 0.655 RESID 90 (E): 0.770 0.177 0.944 -0.067 0.531 -0.087 RESID 91 (G): 4.389 ----- 0.131 0.226 ----- 0.562 RESID 92 (K): -1.881 0.240 ----- -0.880 1.070 0.399 RESID 93 (P): ----- 0.347 0.232 -1.393 -0.712 ----- RESID 94 (D): 0.033 -0.166 0.630 -0.301 -1.784 0.189 RESID 95 (S): 1.550 -0.075 0.727 0.221 -1.319 0.787 RESID 96 (E): 0.303 0.507 -3.218 2.160 5.152 0.122 RESID 97 (V): 0.420 0.412 -1.889 -2.021 1.927 0.446 RESID 98 (E): -1.378 0.236 -2.383 -0.313 2.133 0.468 RESID 99 (L): 2.389 -0.217 0.683 -0.822 0.555 0.603 RESID 100 (R): -2.795 0.167 1.283 -0.292 0.474 0.649 RESID 101 (L): -5.760 -0.129 1.795 -0.561 -0.329 0.160 RESID 102 (S): -2.735 -0.133 -0.244 0.499 -0.970 0.435 RESID 103 (E): -0.075 -0.003 -0.168 0.320 0.117 0.584 RESID 104 (E): 0.998 -0.124 -1.418 0.287 0.612 -0.078 RESID 105 (G): 1.424 ----- 0.083 -0.173 ----- 0.172 RESID 106 (D): 0.506 -0.182 -0.355 1.087 -1.090 0.358 RESID 107 (G): 1.850 ----- 0.907 0.201 ----- 0.114 RESID 108 (T): 5.326 -0.041 0.139 1.370 0.402 0.635 RESID 109 (L): 0.637 0.115 -0.662 0.330 -1.117 0.624 RESID 110 (L): 2.978 -0.275 -0.894 1.200 0.798 0.781 RESID 111 (E): -1.047 0.731 -1.215 -0.448 1.560 0.095 RESID 112 (L): -1.133 0.155 -0.960 -0.323 1.860 0.206 RESID 113 (E): -0.438 0.596 -0.483 -1.467 0.554 0.465 RESID 114 (H): 1.814 0.128 0.996 -0.417 1.339 -0.060 RESID 115 (A): -2.405 -0.219 -0.388 -0.272 1.659 0.696 RESID 116 (T): -2.258 0.062 -2.814 -1.058 -2.519 0.257 RESID 117 (T): -0.620 -0.111 -0.355 0.053 -0.300 -0.275 RESID 118 (S): -1.937 0.178 0.200 -1.818 -2.254 0.239 RESID 119 (E): 3.815 0.100 0.167 -0.675 0.418 -0.123 RESID 120 (Q): 0.061 0.136 -0.165 -0.453 0.107 -0.194 RESID 121 (M): -1.247 0.106 -1.980 -0.436 0.542 -0.390 RESID 122 (L): -0.180 -0.165 -1.896 0.534 0.299 -0.370 RESID 123 (V): -4.300 -0.197 -1.530 0.385 0.951 -0.610 RESID 124 (E): -3.511 0.015 1.813 -0.020 0.552 -1.123 RESID 125 (V): -1.037 0.407 0.506 -1.408 -0.151 1.285 RESID 126 (G): 4.319 ----- -1.482 0.730 ----- 0.375 RESID 127 (V): -3.795 -0.319 1.369 1.363 0.861 0.016 RESID 128 (G): -1.488 ----- 1.953 0.052 ----- 0.096 RESID 129 (W): 0.557 0.622 0.167 0.231 0.720 0.858 RESID 130 (E): 0.484 -0.085 0.083 3.662 1.112 0.486 RESID 131 (M): -1.877 0.061 -0.112 -0.622 -1.493 0.215 RESID 132 (A): -0.623 -0.039 0.740 0.290 -0.520 -0.373 RESID 133 (L): -0.549 -0.160 1.659 0.262 -0.603 1.125 RESID 134 (D): 0.924 0.235 1.360 -0.072 -1.369 0.171 RESID 135 (F): 0.351 0.190 -0.312 -0.031 0.607 -0.703 RESID 136 (L): 4.206 -0.705 0.293 1.247 -2.156 -0.185 RESID 137 (G): -3.104 ----- -0.076 0.831 ----- 0.607 RESID 138 (M): -2.124 -0.025 -0.443 0.043 1.759 -0.460 RESID 139 (F): -1.268 -0.320 1.323 0.140 -0.057 0.464 RESID 140 (I): 5.412 -0.040 0.130 -0.363 -0.704 0.984 RESID 141 (R): -2.429 -0.002 -0.276 0.029 -0.142 -0.075 RESID 142 (G): 1.183 ----- -0.415 0.591 ----- -0.521 RESID 143 (D): -2.645 0.243 -1.513 -1.965 0.874 0.189 RESID 144 (L): 0.226 -0.135 ----- 1.030 -1.520 0.449 RESID 145 (P): ----- -0.257 1.308 -0.081 -0.282 ----- RESID 146 (G): 4.584 ----- 1.114 -0.133 ----- 0.841 RESID 147 (G): -2.169 ----- ----- -0.606 ----- 0.134 RESID 148 (P): ----- 0.118 0.526 1.464 -1.159 ----- RESID 149 (V): 3.959 0.143 ----- 0.510 2.892 0.068 RESID 150 (P): ----- 0.113 0.653 -1.616 -0.313 ----- RESID 151 (E): 6.065 -0.166 ----- 1.067 0.416 0.276 RESID 152 (D): -2.024 0.151 -0.776 -1.288 0.380 -0.087 RESID 153 (A): 3.772 0.216 0.525 0.419 1.610 0.127 RESID 154 (A): 1.851 -0.454 0.175 0.801 0.732 0.119 RESID 155 (E): -3.852 -0.205 -0.954 -1.592 -0.762 -0.133 RESID 156 (E): 4.900 -0.231 -1.128 -0.249 0.110 -0.296 RESID 157 (F): 1.281 0.205 -0.323 -2.071 0.298 -0.202 RESID 158 (E): 4.054 0.083 ----- 0.096 0.852 0.068 RESID 159 (P): ----- -0.050 0.305 0.480 1.510 ----- RESID 160 (S): -0.175 0.311 ----- -1.357 -0.398 0.615 RESID 161 (P): ----- 0.040 0.540 0.264 -0.214 ----- RESID 162 (E): -0.933 -0.014 -0.616 0.096 0.313 -0.071 RESID 163 (M): -0.430 -0.051 1.151 0.587 0.527 -0.354 RESID 164 (M): 0.091 0.167 0.275 0.006 0.529 -0.320 RESID 165 (R): 1.237 0.274 0.021 -0.463 -0.317 0.352 RESID 166 (I): 2.020 -0.370 -0.012 1.449 0.899 -0.015 RESID 167 (S): 2.084 -0.053 0.593 1.640 -0.344 0.064 RESID 168 (Q): 2.773 -0.174 0.405 1.301 0.237 0.140 RESID 169 (E): -0.826 0.161 1.482 -0.195 0.162 0.353 RESID 170 (R): 3.428 -0.272 -0.897 2.897 0.890 0.904 RESID 171 (G): -0.489 ----- 0.208 0.681 ----- 0.202 RESID 172 (E): -0.297 0.159 0.280 0.204 -0.263 0.021 RESID 173 (A): 0.989 0.132 1.942 0.217 -0.902 0.263 RESID 174 (W): -0.736 0.201 0.047 0.799 1.478 0.052 RESID 175 (A): -0.835 -0.318 0.348 0.634 -0.092 0.469 RESID 176 (A): -1.984 0.142 1.073 -0.087 -0.601 0.027 RESID 177 (L): -0.365 0.118 -0.286 -0.055 0.711 -0.373 RESID 178 (V): 0.611 -0.107 0.686 1.151 0.328 0.493 RESID 179 (H): -1.198 0.202 -0.106 -1.180 -1.561 0.250 RESID 180 (S): 1.893 -0.232 0.845 2.007 -1.546 0.147 RESID 181 (G): 4.483 ----- 0.440 0.305 ----- -0.004 DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 168 Average Difference: -0.308 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 199 Average Difference: -0.036 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 166 Average Difference: 0.169 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 180 Average Difference: -0.052 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 161 Average Difference: -0.332 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 168 Average Difference: -0.163 +/- 0.474 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 127.053 -1.453 RESID 2 (A): HA 4.300 4.300 4.241 0.059 RESID 2 (A): C 177.600 177.600 177.416 0.184 RESID 2 (A): CA 52.600 52.600 52.803 -0.203 RESID 2 (A): CB 19.200 19.200 18.910 0.290 RESID 2 (A): H 8.380 8.380 8.701 -0.321 RESID 3 (S): N 115.000 115.000 112.232 2.768 RESID 3 (S): HA 4.390 4.390 4.164 0.226 RESID 3 (S): C 175.100 175.100 174.037 1.063 RESID 3 (S): CA 58.500 58.500 58.615 -0.115 RESID 3 (S): CB 63.800 63.800 63.211 0.589 RESID 3 (S): H 8.250 8.250 7.977 0.273 RESID 4 (G): N 110.700 110.700 109.407 1.293 RESID 4 (G): C 174.000 174.000 173.025 0.975 RESID 4 (G): CA 45.400 45.400 45.348 0.052 RESID 4 (G): H 8.390 8.390 8.419 -0.029 RESID 5 (Q): N 120.100 120.100 119.812 0.288 RESID 5 (Q): HA 4.310 4.310 4.749 -0.439 RESID 5 (Q): C 175.500 175.500 174.919 0.581 RESID 5 (Q): CA 55.600 55.600 55.029 0.571 RESID 5 (Q): CB 29.700 29.700 27.245 2.455 RESID 5 (Q): H 8.190 8.190 8.255 -0.065 RESID 6 (A): N 126.000 126.000 127.339 -1.339 RESID 6 (A): HA 4.360 4.360 4.515 -0.155 RESID 6 (A): C 177.300 177.300 175.477 1.823 RESID 6 (A): CA 52.300 52.300 51.134 1.166 RESID 6 (A): CB 19.200 19.200 22.370 -3.170 RESID 6 (A): H 8.400 8.400 7.896 0.504 RESID 7 (T): N 119.200 119.200 115.412 3.788 RESID 7 (T): HA 4.370 4.370 4.930 -0.560 RESID 7 (T): C 173.600 173.600 174.345 -0.745 RESID 7 (T): CA 63.200 63.200 61.788 1.412 RESID 7 (T): CB 70.600 70.600 69.866 0.734 RESID 7 (T): H 8.180 8.180 8.195 -0.015 RESID 8 (E): N 127.500 127.500 127.100 0.400 RESID 8 (E): HA 4.540 4.540 4.609 -0.069 RESID 8 (E): C 174.200 174.200 175.145 -0.945 RESID 8 (E): CA 55.100 55.100 55.122 -0.022 RESID 8 (E): CB 31.900 31.900 31.039 0.861 RESID 8 (E): H 8.810 8.810 8.389 0.421 RESID 9 (R): N 122.100 122.100 125.481 -3.381 RESID 9 (R): HA 5.060 5.060 4.941 0.119 RESID 9 (R): C 175.000 175.000 176.182 -1.182 RESID 9 (R): CA 54.800 54.800 56.324 -1.524 RESID 9 (R): CB 31.600 31.600 31.201 0.399 RESID 9 (R): H 8.070 8.070 8.698 -0.628 RESID 10 (A): N 126.300 126.300 122.683 3.617 RESID 10 (A): HA 4.640 4.640 4.699 -0.059 RESID 10 (A): C 173.800 173.800 174.866 -1.066 RESID 10 (A): CA 51.100 51.100 51.838 -0.738 RESID 10 (A): CB 22.800 22.800 21.546 1.254 RESID 10 (A): H 9.390 9.390 8.463 0.927 RESID 11 (L): N 117.500 117.500 119.316 -1.816 RESID 11 (L): HA 5.790 5.790 5.386 0.404 RESID 11 (L): C 178.100 178.100 176.621 1.479 RESID 11 (L): CA 53.100 53.100 53.538 -0.438 RESID 11 (L): CB 45.400 45.400 46.460 -1.060 RESID 11 (L): H 8.280 8.280 8.321 -0.041 RESID 12 (G): N 113.400 113.400 108.369 5.031 RESID 12 (G): C 174.800 174.800 171.901 2.899 RESID 12 (G): CA 44.500 44.500 45.426 -0.926 RESID 12 (G): H 8.830 8.830 8.263 0.567 RESID 13 (R): N 119.600 119.600 121.312 -1.712 RESID 13 (R): HA 5.040 5.040 4.487 0.553 RESID 13 (R): C 174.900 174.900 175.006 -0.106 RESID 13 (R): CA 55.800 55.800 55.455 0.346 RESID 13 (R): CB 33.600 33.600 31.667 1.933 RESID 13 (R): H 8.160 8.160 8.491 -0.331 RESID 14 (R): N 121.900 121.900 124.835 -2.935 RESID 14 (R): HA 4.530 4.530 4.622 -0.092 RESID 14 (R): C 174.000 174.000 174.783 -0.783 RESID 14 (R): CA 55.200 55.200 54.813 0.387 RESID 14 (R): CB 34.700 34.700 32.709 1.990 RESID 14 (R): H 8.780 8.780 8.712 0.068 RESID 15 (T): N 121.700 121.700 122.318 -0.618 RESID 15 (T): HA 4.420 4.420 4.462 -0.042 RESID 15 (T): C 173.700 173.700 174.230 -0.530 RESID 15 (T): CA 63.600 63.600 63.060 0.540 RESID 15 (T): CB 68.600 68.600 69.272 -0.673 RESID 15 (T): H 8.800 8.800 8.517 0.283 RESID 16 (I): N 124.200 124.200 120.978 3.222 RESID 16 (I): HA 4.940 4.940 4.992 -0.052 RESID 16 (I): CA 59.300 59.300 57.467 1.833 RESID 16 (I): CB 38.200 38.200 39.086 -0.886 RESID 16 (I): H 8.420 8.420 8.524 -0.104 RESID 17 (P): HA 4.180 4.180 4.179 0.001 RESID 17 (P): C 178.100 178.100 177.419 0.681 RESID 17 (P): CA 67.200 67.200 65.548 1.652 RESID 17 (P): CB 30.700 30.700 31.305 -0.605 RESID 18 (A): N 114.800 114.800 118.652 -3.852 RESID 18 (A): HA 4.270 4.270 4.251 0.019 RESID 18 (A): C 177.000 177.000 177.633 -0.633 RESID 18 (A): CA 53.100 53.100 53.075 0.025 RESID 18 (A): CB 19.500 19.500 19.368 0.132 RESID 18 (A): H 8.060 8.060 8.247 -0.187 RESID 19 (G): N 107.100 107.100 105.496 1.604 RESID 19 (G): C 171.900 171.900 171.988 -0.088 RESID 19 (G): CA 44.000 44.000 44.744 -0.744 RESID 19 (G): H 8.140 8.140 7.424 0.716 RESID 20 (E): N 120.000 120.000 121.037 -1.037 RESID 20 (E): HA 4.320 4.320 4.373 -0.053 RESID 20 (E): C 175.600 175.600 175.083 0.517 RESID 20 (E): CA 57.300 57.300 56.553 0.747 RESID 20 (E): CB 29.100 29.100 30.427 -1.327 RESID 20 (E): H 8.380 8.380 8.521 -0.141 RESID 21 (A): N 129.500 129.500 125.689 3.811 RESID 21 (A): HA 4.610 4.610 4.706 -0.096 RESID 21 (A): C 177.200 177.200 175.236 1.964 RESID 21 (A): CA 51.200 51.200 50.821 0.379 RESID 21 (A): CB 22.500 22.500 22.892 -0.392 RESID 21 (A): H 8.660 8.660 8.232 0.428 RESID 22 (R): N 120.400 120.400 118.830 1.570 RESID 22 (R): HA 4.950 4.950 4.711 0.239 RESID 22 (R): C 173.400 173.400 174.433 -1.033 RESID 22 (R): CA 55.500 55.500 54.797 0.703 RESID 22 (R): CB 32.500 32.500 34.217 -1.717 RESID 22 (R): H 8.090 8.090 8.182 -0.092 RESID 23 (S): N 113.800 113.800 116.279 -2.479 RESID 23 (S): HA 5.560 5.560 5.629 -0.069 RESID 23 (S): C 174.500 174.500 173.661 0.839 RESID 23 (S): CA 55.600 55.600 56.825 -1.225 RESID 23 (S): CB 67.300 67.300 66.673 0.627 RESID 23 (S): H 8.080 8.080 8.584 -0.504 RESID 24 (I): N 112.700 112.700 119.426 -6.726 RESID 24 (I): HA 4.950 4.950 4.617 0.333 RESID 24 (I): C 175.400 175.400 174.612 0.788 RESID 24 (I): CA 58.300 58.300 60.364 -2.064 RESID 24 (I): CB 39.900 39.900 38.940 0.961 RESID 24 (I): H 7.980 7.980 8.083 -0.103 RESID 25 (I): N 121.800 121.800 126.410 -4.610 RESID 25 (I): HA 4.960 4.960 5.111 -0.151 RESID 25 (I): C 174.800 174.800 175.072 -0.272 RESID 25 (I): CA 60.700 60.700 59.481 1.218 RESID 25 (I): CB 41.300 41.300 41.313 -0.013 RESID 25 (I): H 8.960 8.960 8.518 0.442 RESID 26 (I): N 127.900 127.900 127.799 0.101 RESID 26 (I): HA 4.770 4.770 4.551 0.219 RESID 26 (I): C 175.000 175.000 174.706 0.294 RESID 26 (I): CA 59.900 59.900 60.468 -0.568 RESID 26 (I): CB 42.100 42.100 38.336 3.764 RESID 26 (I): H 9.210 9.210 8.824 0.386 RESID 27 (R): N 124.100 124.100 127.334 -3.234 RESID 27 (R): HA 5.850 5.850 5.532 0.318 RESID 27 (R): C 176.200 176.200 175.794 0.406 RESID 27 (R): CA 54.100 54.100 54.616 -0.516 RESID 27 (R): CB 32.900 32.900 32.559 0.341 RESID 27 (R): H 8.670 8.670 8.664 0.006 RESID 28 (Q): N 122.900 122.900 120.484 2.416 RESID 28 (Q): HA 4.710 4.710 4.968 -0.258 RESID 28 (Q): C 173.200 173.200 173.715 -0.515 RESID 28 (Q): CA 54.400 54.400 55.554 -1.154 RESID 28 (Q): CB 35.200 35.200 33.072 2.128 RESID 28 (Q): H 9.310 9.310 8.847 0.463 RESID 29 (R): N 121.400 121.400 127.236 -5.836 RESID 29 (R): HA 5.260 5.260 4.852 0.408 RESID 29 (R): C 175.400 175.400 175.800 -0.400 RESID 29 (R): CA 55.100 55.100 54.868 0.232 RESID 29 (R): CB 32.500 32.500 29.976 2.524 RESID 29 (R): H 8.510 8.510 8.197 0.313 RESID 30 (Y): N 120.000 120.000 124.400 -4.400 RESID 30 (Y): HA 4.600 4.600 4.409 0.191 RESID 30 (Y): C 175.600 175.600 176.325 -0.725 RESID 30 (Y): CA 56.900 56.900 58.715 -1.815 RESID 30 (Y): CB 42.700 42.700 39.998 2.702 RESID 30 (Y): H 9.140 9.140 8.737 0.403 RESID 31 (D): N 126.400 126.400 121.498 4.902 RESID 31 (D): HA 4.880 4.880 4.753 0.127 RESID 31 (D): C 174.500 174.500 174.740 -0.240 RESID 31 (D): CA 53.200 53.200 53.554 -0.354 RESID 31 (D): CB 39.200 39.200 40.867 -1.667 RESID 31 (D): H 9.140 9.140 8.743 0.397 RESID 32 (A): N 123.100 123.100 121.614 1.486 RESID 32 (A): HA 4.690 4.690 4.713 -0.023 RESID 32 (A): CA 50.100 50.100 49.020 1.080 RESID 32 (A): CB 20.200 20.200 20.829 -0.629 RESID 32 (A): H 7.770 7.770 7.447 0.323 RESID 33 (P): HA 4.650 4.650 4.642 0.008 RESID 33 (P): C 178.100 178.100 177.949 0.151 RESID 33 (P): CA 62.000 62.000 62.431 -0.431 RESID 33 (P): CB 33.000 33.000 32.999 0.001 RESID 34 (V): N 123.500 123.500 120.113 3.387 RESID 34 (V): HA 3.960 3.960 3.607 0.353 RESID 34 (V): C 177.500 177.500 177.503 -0.003 RESID 34 (V): CA 66.000 66.000 67.341 -1.341 RESID 34 (V): CB 32.000 32.000 31.386 0.615 RESID 34 (V): H 8.570 8.570 8.046 0.524 RESID 35 (D): N 116.200 116.200 117.541 -1.341 RESID 35 (D): HA 4.290 4.290 4.255 0.035 RESID 35 (D): C 178.800 178.800 178.118 0.682 RESID 35 (D): CA 57.500 57.500 57.328 0.172 RESID 35 (D): CB 40.400 40.400 40.050 0.350 RESID 35 (D): H 8.520 8.520 8.418 0.102 RESID 36 (E): N 120.100 120.100 119.925 0.175 RESID 36 (E): HA 4.260 4.260 4.200 0.060 RESID 36 (E): C 179.000 179.000 178.787 0.213 RESID 36 (E): CA 58.400 58.400 58.423 -0.023 RESID 36 (E): CB 29.700 29.700 29.573 0.127 RESID 36 (E): H 7.360 7.360 7.592 -0.232 RESID 37 (V): N 121.800 121.800 119.925 1.875 RESID 37 (V): HA 3.370 3.370 3.698 -0.328 RESID 37 (V): C 177.100 177.100 177.750 -0.650 RESID 37 (V): CA 66.900 66.900 65.909 0.991 RESID 37 (V): CB 31.000 31.000 31.498 -0.498 RESID 37 (V): H 7.680 7.680 7.821 -0.141 RESID 38 (W): N 119.800 119.800 122.338 -2.538 RESID 38 (W): HA 3.990 3.990 4.421 -0.431 RESID 38 (W): C 180.700 180.700 177.234 3.466 RESID 38 (W): CA 60.900 60.900 60.395 0.505 RESID 38 (W): CB 29.300 29.300 29.893 -0.593 RESID 38 (W): H 9.160 9.160 8.901 0.259 RESID 39 (S): N 116.100 116.100 116.683 -0.583 RESID 39 (S): HA 4.010 4.010 4.317 -0.307 RESID 39 (S): C 175.700 175.700 176.674 -0.974 RESID 39 (S): CA 62.700 62.700 61.756 0.944 RESID 39 (S): CB 62.700 62.700 62.474 0.226 RESID 39 (S): H 8.230 8.230 7.725 0.505 RESID 40 (A): N 122.300 122.300 124.129 -1.829 RESID 40 (A): HA 4.020 4.020 4.292 -0.272 RESID 40 (A): C 176.700 176.700 179.726 -3.026 RESID 40 (A): CA 55.200 55.200 55.015 0.185 RESID 40 (A): CB 18.800 18.800 18.210 0.590 RESID 40 (A): H 7.770 7.770 7.733 0.037 RESID 41 (C): N 109.400 109.400 116.739 -7.339 RESID 41 (C): HA 4.510 4.510 4.266 0.244 RESID 41 (C): C 172.200 172.200 176.145 -3.945 RESID 41 (C): CA 61.100 61.100 62.066 -0.966 RESID 41 (C): CB 29.800 29.800 26.869 2.931 RESID 41 (C): H 7.080 7.080 8.220 -1.140 RESID 42 (T): N 100.100 100.100 112.556 -12.456 RESID 42 (T): HA 4.240 4.240 4.119 0.121 RESID 42 (T): C 173.500 173.500 174.596 -1.096 RESID 42 (T): CA 62.200 62.200 63.320 -1.120 RESID 42 (T): CB 71.800 71.800 69.397 2.404 RESID 42 (T): H 6.800 6.800 7.393 -0.593 RESID 43 (D): N 123.000 123.000 123.328 -0.328 RESID 43 (D): HA 5.080 5.080 4.905 0.175 RESID 43 (D): CA 50.600 50.600 51.363 -0.763 RESID 43 (D): CB 42.000 42.000 42.602 -0.602 RESID 43 (D): H 8.040 8.040 7.817 0.223 RESID 44 (P): HA 3.960 3.960 4.230 -0.270 RESID 44 (P): C 176.300 176.300 177.524 -1.224 RESID 44 (P): CA 65.900 65.900 64.615 1.285 RESID 44 (P): CB 32.700 32.700 32.203 0.497 RESID 45 (N): N 112.700 112.700 116.578 -3.878 RESID 45 (N): HA 4.520 4.520 4.495 0.025 RESID 45 (N): C 175.900 175.900 176.553 -0.653 RESID 45 (N): CA 55.100 55.100 56.174 -1.074 RESID 45 (N): CB 38.900 38.900 38.309 0.591 RESID 45 (N): H 8.160 8.160 7.892 0.268 RESID 46 (R): N 117.700 117.700 118.682 -0.982 RESID 46 (R): HA 4.250 4.250 4.384 -0.134 RESID 46 (R): C 177.100 177.100 178.786 -1.686 RESID 46 (R): CA 58.400 58.400 56.838 1.562 RESID 46 (R): CB 31.800 31.800 29.966 1.834 RESID 46 (R): H 7.940 7.940 7.784 0.156 RESID 47 (I): N 120.100 120.100 120.719 -0.619 RESID 47 (I): HA 3.420 3.420 3.532 -0.112 RESID 47 (I): C 177.400 177.400 176.528 0.872 RESID 47 (I): CA 64.400 64.400 64.832 -0.432 RESID 47 (I): CB 39.500 39.500 37.736 1.764 RESID 47 (I): H 8.610 8.610 7.883 0.727 RESID 48 (N): N 112.100 112.100 115.568 -3.468 RESID 48 (N): HA 3.780 3.780 4.491 -0.711 RESID 48 (N): C 175.300 175.300 175.959 -0.659 RESID 48 (N): CA 54.400 54.400 54.304 0.096 RESID 48 (N): CB 38.200 38.200 37.770 0.430 RESID 48 (N): H 7.440 7.440 7.847 -0.407 RESID 49 (R): N 115.600 115.600 118.878 -3.278 RESID 49 (R): HA 4.120 4.120 4.184 -0.064 RESID 49 (R): C 174.700 174.700 176.120 -1.420 RESID 49 (R): CA 55.900 55.900 57.681 -1.782 RESID 49 (R): CB 29.900 29.900 30.401 -0.501 RESID 49 (R): H 7.370 7.370 7.218 0.152 RESID 50 (W): N 112.500 112.500 114.660 -2.160 RESID 50 (W): HA 4.860 4.860 3.594 1.266 RESID 50 (W): C 173.400 173.400 174.477 -1.077 RESID 50 (W): CA 55.800 55.800 55.533 0.266 RESID 50 (W): CB 31.500 31.500 30.816 0.684 RESID 50 (W): H 6.860 6.860 6.977 -0.117 RESID 51 (F): N 126.400 126.400 118.633 7.767 RESID 51 (F): HA 4.690 4.690 4.669 0.021 RESID 51 (F): C 173.000 173.000 173.904 -0.904 RESID 51 (F): CA 55.000 55.000 55.493 -0.493 RESID 51 (F): CB 37.600 37.600 41.716 -4.116 RESID 51 (F): H 7.830 7.830 7.537 0.293 RESID 52 (I): N 126.800 126.800 120.751 6.049 RESID 52 (I): HA 3.760 3.760 4.007 -0.247 RESID 52 (I): C 172.600 172.600 174.734 -2.134 RESID 52 (I): CA 59.900 59.900 60.003 -0.103 RESID 52 (I): CB 41.600 41.600 38.614 2.986 RESID 52 (I): H 6.010 6.010 6.879 -0.869 RESID 53 (E): N 124.400 124.400 126.421 -2.021 RESID 53 (E): HA 3.850 3.850 4.232 -0.382 RESID 53 (E): CA 54.800 54.800 54.221 0.579 RESID 53 (E): CB 31.700 31.700 30.121 1.579 RESID 53 (E): H 8.280 8.280 8.361 -0.081 RESID 54 (P): HA 4.920 4.920 5.034 -0.114 RESID 54 (P): C 175.500 175.500 176.259 -0.759 RESID 54 (P): CA 62.000 62.000 61.688 0.312 RESID 54 (P): CB 31.800 31.800 33.093 -1.293 RESID 55 (K): N 120.200 120.200 121.886 -1.686 RESID 55 (K): HA 4.780 4.780 4.698 0.082 RESID 55 (K): C 176.000 176.000 175.472 0.528 RESID 55 (K): CA 54.200 54.200 55.320 -1.120 RESID 55 (K): CB 35.300 35.300 35.420 -0.120 RESID 55 (K): H 8.370 8.370 8.410 -0.040 RESID 56 (G): N 109.400 109.400 111.351 -1.951 RESID 56 (G): C 171.400 171.400 173.453 -2.053 RESID 56 (G): CA 45.400 45.400 45.162 0.238 RESID 56 (G): H 8.640 8.640 8.069 0.571 RESID 57 (D): N 123.800 123.800 120.683 3.117 RESID 57 (D): HA 4.900 4.900 4.571 0.329 RESID 57 (D): C 175.600 175.600 177.747 -2.147 RESID 57 (D): CA 52.400 52.400 55.784 -3.384 RESID 57 (D): CB 40.700 40.700 41.569 -0.869 RESID 57 (D): H 7.790 7.790 8.195 -0.405 RESID 58 (L): N 122.800 122.800 115.856 6.944 RESID 58 (L): HA 4.270 4.270 3.885 0.385 RESID 58 (L): C 173.700 173.700 175.559 -1.859 RESID 58 (L): CA 54.500 54.500 55.741 -1.241 RESID 58 (L): CB 38.300 38.300 40.101 -1.801 RESID 58 (L): H 8.330 8.330 7.969 0.361 RESID 59 (R): N 121.800 121.800 117.611 4.189 RESID 59 (R): HA 4.710 4.710 4.644 0.066 RESID 59 (R): CA 54.100 54.100 53.579 0.521 RESID 59 (R): CB 31.800 31.800 32.843 -1.043 RESID 59 (R): H 8.120 8.120 7.742 0.378 RESID 60 (E): N 122.800 122.800 122.595 0.205 RESID 60 (E): HA 3.870 3.870 3.992 -0.122 RESID 60 (E): C 177.200 177.200 177.382 -0.182 RESID 60 (E): CA 60.000 60.000 57.962 2.038 RESID 60 (E): CB 30.200 30.200 29.058 1.142 RESID 60 (E): H 9.130 9.130 8.940 0.190 RESID 61 (G): N 117.100 117.100 113.251 3.849 RESID 61 (G): C 174.900 174.900 174.142 0.758 RESID 61 (G): CA 45.600 45.600 44.869 0.731 RESID 61 (G): H 8.710 8.710 8.779 -0.069 RESID 62 (G): N 110.300 110.300 108.674 1.626 RESID 62 (G): C 174.200 174.200 172.181 2.019 RESID 62 (G): CA 43.400 43.400 43.495 -0.095 RESID 62 (G): H 8.760 8.760 8.259 0.501 RESID 63 (N): N 117.800 117.800 116.138 1.662 RESID 63 (N): HA 5.490 5.490 5.471 0.019 RESID 63 (N): C 171.400 171.400 173.518 -2.118 RESID 63 (N): CA 52.900 52.900 52.145 0.755 RESID 63 (N): CB 41.500 41.500 42.516 -1.016 RESID 63 (N): H 8.890 8.890 8.530 0.360 RESID 64 (F): N 113.500 113.500 113.682 -0.182 RESID 64 (F): HA 5.500 5.500 5.353 0.147 RESID 64 (F): C 173.200 173.200 173.207 -0.007 RESID 64 (F): CA 55.900 55.900 55.862 0.038 RESID 64 (F): CB 44.600 44.600 42.818 1.782 RESID 64 (F): H 8.700 8.700 8.637 0.063 RESID 65 (A): N 122.200 122.200 122.859 -0.659 RESID 65 (A): HA 4.350 4.350 4.447 -0.097 RESID 65 (A): C 176.000 176.000 175.550 0.450 RESID 65 (A): CA 52.500 52.500 51.448 1.052 RESID 65 (A): CB 21.800 21.800 20.715 1.085 RESID 65 (A): H 8.690 8.690 8.519 0.171 RESID 66 (L): N 123.800 123.800 125.572 -1.772 RESID 66 (L): HA 4.520 4.520 4.457 0.063 RESID 66 (L): C 175.800 175.800 176.477 -0.677 RESID 66 (L): CA 52.500 52.500 54.001 -1.501 RESID 66 (L): CB 42.400 42.400 42.716 -0.316 RESID 66 (L): H 8.350 8.350 8.350 -0.000 RESID 67 (Q): N 127.400 127.400 124.495 2.905 RESID 67 (Q): HA 3.900 3.900 4.092 -0.192 RESID 67 (Q): C 176.600 176.600 176.450 0.150 RESID 67 (Q): CA 57.800 57.800 56.481 1.319 RESID 67 (Q): CB 28.000 28.000 28.942 -0.942 RESID 67 (Q): H 8.590 8.590 7.805 0.785 RESID 68 (G): N 114.800 114.800 115.470 -0.670 RESID 68 (G): C 173.700 173.700 173.164 0.536 RESID 68 (G): CA 45.700 45.700 45.180 0.520 RESID 68 (G): H 8.920 8.920 8.752 0.168 RESID 69 (N): N 124.000 124.000 116.794 7.206 RESID 69 (N): HA 4.600 4.600 4.678 -0.078 RESID 69 (N): C 173.300 173.300 172.423 0.877 RESID 69 (N): CA 52.900 52.900 54.089 -1.189 RESID 69 (N): CB 41.600 41.600 39.274 2.326 RESID 69 (N): H 8.360 8.360 8.275 0.085 RESID 70 (A): N 127.200 127.200 121.116 6.084 RESID 70 (A): HA 4.170 4.170 4.627 -0.457 RESID 70 (A): C 174.500 174.500 174.618 -0.118 RESID 70 (A): CA 52.500 52.500 51.204 1.296 RESID 70 (A): CB 18.600 18.600 21.791 -3.191 RESID 70 (A): H 8.930 8.930 7.746 1.184 RESID 71 (S): N 111.000 111.000 114.493 -3.493 RESID 71 (S): HA 4.170 4.170 4.922 -0.752 RESID 71 (S): C 170.900 170.900 173.375 -2.475 RESID 71 (S): CA 56.300 56.300 56.882 -0.582 RESID 71 (S): CB 66.600 66.600 66.377 0.223 RESID 71 (S): H 7.980 7.980 8.054 -0.074 RESID 72 (G): N 102.700 102.700 109.465 -6.765 RESID 72 (G): C 171.700 171.700 171.267 0.433 RESID 72 (G): CA 46.200 46.200 44.623 1.577 RESID 72 (G): H 6.940 6.940 7.562 -0.622 RESID 73 (D): N 117.900 117.900 118.498 -0.598 RESID 73 (D): HA 5.430 5.430 5.425 0.005 RESID 73 (D): C 176.100 176.100 175.741 0.359 RESID 73 (D): CA 52.700 52.700 53.360 -0.660 RESID 73 (D): CB 43.600 43.600 44.955 -1.355 RESID 73 (D): H 8.770 8.770 7.911 0.859 RESID 74 (I): N 120.200 120.200 121.219 -1.019 RESID 74 (I): HA 4.530 4.530 4.421 0.109 RESID 74 (I): C 175.600 175.600 176.496 -0.896 RESID 74 (I): CA 61.700 61.700 59.144 2.557 RESID 74 (I): CB 36.700 36.700 36.076 0.624 RESID 74 (I): H 8.060 8.060 8.539 -0.479 RESID 75 (L): N 130.400 130.400 130.135 0.265 RESID 75 (L): HA 4.330 4.330 4.322 0.008 RESID 75 (L): C 178.100 178.100 177.008 1.092 RESID 75 (L): CA 57.000 57.000 57.324 -0.324 RESID 75 (L): CB 42.000 42.000 42.487 -0.487 RESID 75 (L): H 8.710 8.710 8.570 0.140 RESID 76 (R): N 115.700 115.700 113.960 1.740 RESID 76 (R): HA 4.840 4.840 4.862 -0.022 RESID 76 (R): C 174.900 174.900 173.857 1.043 RESID 76 (R): CA 54.700 54.700 54.345 0.355 RESID 76 (R): CB 33.900 33.900 32.727 1.173 RESID 76 (R): H 8.130 8.130 7.903 0.227 RESID 77 (C): N 127.100 127.100 118.220 8.880 RESID 77 (C): HA 5.130 5.130 4.964 0.166 RESID 77 (C): C 171.700 171.700 174.055 -2.355 RESID 77 (C): CA 54.600 54.600 57.394 -2.794 RESID 77 (C): CB 33.000 33.000 30.687 2.313 RESID 77 (C): H 10.630 10.630 8.859 1.771 RESID 78 (E): N 128.200 128.200 124.001 4.199 RESID 78 (E): HA 4.950 4.950 4.786 0.164 RESID 78 (E): CA 52.100 52.100 53.190 -1.089 RESID 78 (E): CB 30.500 30.500 30.206 0.294 RESID 78 (E): H 9.460 9.460 8.612 0.848 RESID 79 (P): HA 2.780 2.780 3.621 -0.841 RESID 79 (P): CA 60.500 60.500 61.918 -1.418 RESID 79 (P): CB 31.600 31.600 31.333 0.267 RESID 80 (P): HA 2.250 2.250 2.832 -0.582 RESID 80 (P): C 171.400 171.400 176.255 -4.855 RESID 80 (P): CA 63.700 63.700 61.617 2.083 RESID 80 (P): CB 30.500 30.500 32.467 -1.966 RESID 81 (R): N 113.700 113.700 120.343 -6.643 RESID 81 (R): HA 4.700 4.700 4.171 0.529 RESID 81 (R): C 176.500 176.500 175.774 0.726 RESID 81 (R): CA 57.400 57.400 58.372 -0.972 RESID 81 (R): CB 34.200 34.200 31.179 3.021 RESID 81 (R): H 7.640 7.640 7.671 -0.031 RESID 82 (R): N 121.000 121.000 115.948 5.052 RESID 82 (R): HA 5.700 5.700 5.489 0.211 RESID 82 (R): C 172.700 172.700 173.944 -1.244 RESID 82 (R): CA 55.900 55.900 54.947 0.953 RESID 82 (R): CB 34.100 34.100 34.531 -0.431 RESID 82 (R): H 7.710 7.710 7.968 -0.258 RESID 83 (L): N 130.800 130.800 123.448 7.352 RESID 83 (L): HA 5.250 5.250 4.936 0.314 RESID 83 (L): C 174.000 174.000 174.243 -0.243 RESID 83 (L): CA 53.700 53.700 54.660 -0.960 RESID 83 (L): CB 47.100 47.100 46.582 0.518 RESID 83 (L): H 9.080 9.080 8.864 0.216 RESID 84 (T): N 124.200 124.200 121.300 2.900 RESID 84 (T): HA 5.340 5.340 5.319 0.021 RESID 84 (T): C 174.100 174.100 173.486 0.614 RESID 84 (T): CA 62.700 62.700 61.604 1.096 RESID 84 (T): CB 69.600 69.600 70.834 -1.234 RESID 84 (T): H 9.310 9.310 8.762 0.548 RESID 85 (I): N 121.600 121.600 121.401 0.199 RESID 85 (I): HA 5.630 5.630 5.050 0.580 RESID 85 (I): C 175.000 175.000 173.731 1.269 RESID 85 (I): CA 59.300 59.300 59.525 -0.225 RESID 85 (I): CB 40.900 40.900 42.182 -1.282 RESID 85 (I): H 9.700 9.700 9.165 0.535 RESID 86 (S): N 117.900 117.900 117.943 -0.043 RESID 86 (S): HA 5.270 5.270 5.093 0.177 RESID 86 (S): C 172.200 172.200 173.559 -1.359 RESID 86 (S): CA 57.600 57.600 58.552 -0.952 RESID 86 (S): CB 65.700 65.700 65.007 0.693 RESID 86 (S): H 9.290 9.290 8.497 0.793 RESID 87 (W): N 120.000 120.000 124.370 -4.370 RESID 87 (W): HA 5.130 5.130 4.980 0.150 RESID 87 (W): C 175.500 175.500 173.148 2.352 RESID 87 (W): CA 57.900 57.900 57.131 0.769 RESID 87 (W): CB 31.500 31.500 32.588 -1.088 RESID 87 (W): H 7.790 7.790 8.902 -1.112 RESID 88 (V): N 132.200 132.200 128.865 3.335 RESID 88 (V): HA 4.460 4.460 4.331 0.129 RESID 88 (V): C 175.100 175.100 173.908 1.192 RESID 88 (V): CA 62.000 62.000 61.315 0.685 RESID 88 (V): CB 32.500 32.500 31.851 0.649 RESID 88 (V): H 9.620 9.620 8.275 1.345 RESID 89 (Y): N 130.300 130.300 129.137 1.163 RESID 89 (Y): HA 4.440 4.440 4.355 0.085 RESID 89 (Y): C 173.900 173.900 175.628 -1.728 RESID 89 (Y): CA 56.800 56.800 58.358 -1.558 RESID 89 (Y): CB 42.100 42.100 40.438 1.662 RESID 89 (Y): H 9.670 9.670 8.068 1.602 RESID 90 (E): N 127.100 127.100 126.026 1.074 RESID 90 (E): HA 3.940 3.940 3.857 0.083 RESID 90 (E): C 176.700 176.700 177.701 -1.001 RESID 90 (E): CA 58.300 58.300 58.555 -0.255 RESID 90 (E): CB 29.200 29.200 29.349 -0.149 RESID 90 (E): H 8.080 8.080 7.860 0.220 RESID 91 (G): N 113.100 113.100 107.091 6.009 RESID 91 (G): C 173.900 173.900 173.704 0.196 RESID 91 (G): CA 45.200 45.200 45.928 -0.729 RESID 91 (G): H 8.850 8.850 8.365 0.485 RESID 92 (K): N 120.100 120.100 119.882 0.218 RESID 92 (K): HA 4.990 4.990 4.945 0.045 RESID 92 (K): CA 52.500 52.500 52.782 -0.283 RESID 92 (K): CB 33.200 33.200 33.469 -0.269 RESID 92 (K): H 8.270 8.270 8.197 0.073 RESID 93 (P): HA 4.620 4.620 4.670 -0.050 RESID 93 (P): C 176.700 176.700 176.526 0.174 RESID 93 (P): CA 62.400 62.400 62.256 0.144 RESID 93 (P): CB 31.400 31.400 32.538 -1.138 RESID 94 (D): N 124.500 124.500 118.013 6.487 RESID 94 (D): HA 4.860 4.860 4.316 0.544 RESID 94 (D): C 177.100 177.100 174.865 2.235 RESID 94 (D): CA 55.900 55.900 55.277 0.623 RESID 94 (D): CB 40.500 40.500 40.278 0.222 RESID 94 (D): H 8.850 8.850 8.798 0.052 RESID 95 (S): N 118.600 118.600 118.896 -0.296 RESID 95 (S): HA 5.280 5.280 4.905 0.375 RESID 95 (S): C 173.700 173.700 172.425 1.275 RESID 95 (S): CA 57.900 57.900 58.095 -0.195 RESID 95 (S): CB 65.600 65.600 66.915 -1.315 RESID 95 (S): H 9.260 9.260 8.034 1.226 RESID 96 (E): N 124.100 124.100 127.222 -3.122 RESID 96 (E): HA 5.180 5.180 4.961 0.219 RESID 96 (E): C 172.400 172.400 175.518 -3.118 RESID 96 (E): CA 57.200 57.200 54.745 2.455 RESID 96 (E): CB 36.100 36.100 31.345 4.755 RESID 96 (E): H 8.620 8.620 8.743 -0.123 RESID 97 (V): N 128.100 128.100 127.394 0.706 RESID 97 (V): HA 4.770 4.770 4.529 0.241 RESID 97 (V): C 173.100 173.100 174.906 -1.806 RESID 97 (V): CA 60.100 60.100 61.489 -1.389 RESID 97 (V): CB 34.200 34.200 33.486 0.714 RESID 97 (V): H 9.180 9.180 8.810 0.370 RESID 98 (E): N 126.200 126.200 122.461 3.739 RESID 98 (E): HA 5.580 5.580 5.420 0.160 RESID 98 (E): C 172.100 172.100 174.591 -2.491 RESID 98 (E): CA 54.200 54.200 54.331 -0.131 RESID 98 (E): CB 35.200 35.200 34.397 0.803 RESID 98 (E): H 9.300 9.300 8.895 0.405 RESID 99 (L): N 128.600 128.600 122.254 6.346 RESID 99 (L): HA 5.080 5.080 4.693 0.387 RESID 99 (L): C 175.100 175.100 174.664 0.436 RESID 99 (L): CA 52.700 52.700 53.740 -1.040 RESID 99 (L): CB 46.400 46.400 46.515 -0.115 RESID 99 (L): H 9.330 9.330 8.893 0.437 RESID 100 (R): N 124.700 124.700 127.000 -2.300 RESID 100 (R): HA 5.390 5.390 5.045 0.345 RESID 100 (R): C 175.400 175.400 174.011 1.389 RESID 100 (R): CA 54.600 54.600 55.310 -0.710 RESID 100 (R): CB 34.100 34.100 32.633 1.467 RESID 100 (R): H 9.430 9.430 8.333 1.097 RESID 101 (L): N 122.900 122.900 128.677 -5.777 RESID 101 (L): HA 5.620 5.620 5.276 0.344 RESID 101 (L): C 177.100 177.100 175.044 2.056 RESID 101 (L): CA 53.000 53.000 53.784 -0.784 RESID 101 (L): CB 44.900 44.900 44.804 0.096 RESID 101 (L): H 9.120 9.120 8.733 0.387 RESID 102 (S): N 113.800 113.800 117.438 -3.638 RESID 102 (S): HA 4.690 4.690 4.595 0.095 RESID 102 (S): C 172.700 172.700 172.605 0.095 RESID 102 (S): CA 57.000 57.000 56.361 0.639 RESID 102 (S): CB 65.700 65.700 65.686 0.014 RESID 102 (S): H 8.770 8.770 8.599 0.171 RESID 103 (E): N 123.400 123.400 127.891 -4.491 RESID 103 (E): HA 4.440 4.440 4.357 0.083 RESID 103 (E): C 176.600 176.600 175.882 0.718 RESID 103 (E): CA 57.500 57.500 57.449 0.051 RESID 103 (E): CB 30.200 30.200 30.113 0.087 RESID 103 (E): H 9.200 9.200 8.591 0.609 RESID 104 (E): N 126.500 126.500 128.070 -1.570 RESID 104 (E): HA 4.450 4.450 4.446 0.004 RESID 104 (E): C 175.600 175.600 175.901 -0.301 RESID 104 (E): CA 55.700 55.700 55.438 0.262 RESID 104 (E): CB 31.300 31.300 31.186 0.114 RESID 104 (E): H 8.110 8.110 7.913 0.197 RESID 105 (G): N 118.000 118.000 114.523 3.477 RESID 105 (G): C 174.700 174.700 174.925 -0.225 RESID 105 (G): CA 47.100 47.100 45.053 2.047 RESID 105 (G): H 9.030 9.030 8.530 0.500 RESID 106 (D): N 126.200 126.200 126.323 -0.123 RESID 106 (D): HA 4.750 4.750 4.741 0.009 RESID 106 (D): C 175.600 175.600 175.324 0.276 RESID 106 (D): CA 54.300 54.300 54.418 -0.118 RESID 106 (D): CB 40.800 40.800 39.253 1.547 RESID 106 (D): H 8.800 8.800 8.491 0.309 RESID 107 (G): N 109.500 109.500 106.897 2.603 RESID 107 (G): C 174.400 174.400 172.524 1.876 RESID 107 (G): CA 44.800 44.800 45.709 -0.909 RESID 107 (G): H 8.040 8.040 7.537 0.503 RESID 108 (T): N 120.400 120.400 115.936 4.464 RESID 108 (T): HA 4.970 4.970 4.831 0.139 RESID 108 (T): C 173.000 173.000 172.726 0.274 RESID 108 (T): CA 63.500 63.500 62.745 0.755 RESID 108 (T): CB 73.000 73.000 72.582 0.418 RESID 108 (T): H 9.010 9.010 8.383 0.627 RESID 109 (L): N 129.000 129.000 129.473 -0.473 RESID 109 (L): HA 4.790 4.790 4.910 -0.120 RESID 109 (L): C 173.500 173.500 174.722 -1.222 RESID 109 (L): CA 54.300 54.300 54.103 0.197 RESID 109 (L): CB 42.900 42.900 42.790 0.110 RESID 109 (L): H 9.410 9.410 8.869 0.541 RESID 110 (L): N 132.200 132.200 130.280 1.920 RESID 110 (L): HA 4.820 4.820 4.888 -0.068 RESID 110 (L): C 174.100 174.100 175.113 -1.013 RESID 110 (L): CA 54.900 54.900 54.320 0.580 RESID 110 (L): CB 45.300 45.300 43.842 1.458 RESID 110 (L): H 9.430 9.430 9.117 0.313 RESID 111 (E): N 125.800 125.800 125.923 -0.123 RESID 111 (E): HA 5.530 5.530 4.965 0.565 RESID 111 (E): C 173.500 173.500 174.850 -1.350 RESID 111 (E): CA 54.500 54.500 54.688 -0.188 RESID 111 (E): CB 33.100 33.100 31.804 1.296 RESID 111 (E): H 8.970 8.970 8.780 0.190 RESID 112 (L): N 127.300 127.300 128.069 -0.769 RESID 112 (L): HA 5.030 5.030 4.780 0.250 RESID 112 (L): C 173.700 173.700 174.465 -0.765 RESID 112 (L): CA 53.200 53.200 53.423 -0.223 RESID 112 (L): CB 45.400 45.400 44.451 0.949 RESID 112 (L): H 8.950 8.950 8.552 0.398 RESID 113 (E): N 127.900 127.900 125.931 1.969 RESID 113 (E): HA 5.750 5.750 5.323 0.427 RESID 113 (E): C 174.200 174.200 174.640 -0.440 RESID 113 (E): CA 52.900 52.900 53.583 -0.683 RESID 113 (E): CB 33.300 33.300 32.636 0.664 RESID 113 (E): H 9.350 9.350 8.566 0.784 RESID 114 (H): N 128.200 128.200 125.129 3.071 RESID 114 (H): HA 5.240 5.240 4.773 0.467 RESID 114 (H): C 173.900 173.900 173.301 0.599 RESID 114 (H): CA 54.300 54.300 54.573 -0.273 RESID 114 (H): CB 34.600 34.600 32.224 2.377 RESID 114 (H): H 8.770 8.770 8.496 0.274 RESID 115 (A): N 128.600 128.600 131.571 -2.971 RESID 115 (A): HA 5.150 5.150 5.283 -0.133 RESID 115 (A): C 175.400 175.400 175.757 -0.357 RESID 115 (A): CA 50.100 50.100 50.411 -0.311 RESID 115 (A): CB 22.500 22.500 20.257 2.243 RESID 115 (A): H 9.360 9.360 8.671 0.689 RESID 116 (T): N 115.800 115.800 119.630 -3.830 RESID 116 (T): HA 4.960 4.960 4.926 0.034 RESID 116 (T): C 172.200 172.200 175.863 -3.663 RESID 116 (T): CA 58.800 58.800 59.113 -0.313 RESID 116 (T): CB 69.200 69.200 71.158 -1.958 RESID 116 (T): H 8.760 8.760 8.141 0.619 RESID 117 (T): N 116.000 116.000 118.323 -2.323 RESID 117 (T): HA 4.390 4.390 4.269 0.121 RESID 117 (T): C 174.400 174.400 175.359 -0.959 RESID 117 (T): CA 62.900 62.900 63.597 -0.697 RESID 117 (T): CB 68.800 68.800 68.933 -0.133 RESID 117 (T): H 8.460 8.460 8.845 -0.385 RESID 118 (S): N 116.400 116.400 117.775 -1.375 RESID 118 (S): HA 4.890 4.890 4.625 0.265 RESID 118 (S): C 174.700 174.700 174.784 -0.084 RESID 118 (S): CA 55.400 55.400 57.219 -1.819 RESID 118 (S): CB 63.000 63.000 64.672 -1.672 RESID 118 (S): H 7.730 7.730 7.645 0.085 RESID 119 (E): N 130.300 130.300 127.361 2.939 RESID 119 (E): HA 3.940 3.940 3.971 -0.031 RESID 119 (E): C 178.400 178.400 178.400 0.000 RESID 119 (E): CA 59.900 59.900 59.587 0.313 RESID 119 (E): CB 29.700 29.700 29.516 0.184 RESID 119 (E): H 9.000 9.000 9.269 -0.269 RESID 120 (Q): N 117.300 117.300 117.565 -0.265 RESID 120 (Q): HA 4.120 4.120 4.044 0.076 RESID 120 (Q): C 177.900 177.900 178.100 -0.200 RESID 120 (Q): CA 58.400 58.400 58.764 -0.363 RESID 120 (Q): CB 28.000 28.000 28.121 -0.121 RESID 120 (Q): H 8.410 8.410 8.485 -0.075 RESID 121 (M): N 118.300 118.300 119.237 -0.937 RESID 121 (M): HA 4.240 4.240 4.188 0.052 RESID 121 (M): C 176.400 176.400 177.745 -1.345 RESID 121 (M): CA 57.300 57.300 57.445 -0.145 RESID 121 (M): CB 32.400 32.400 31.966 0.434 RESID 121 (M): H 7.640 7.640 7.998 -0.358 RESID 122 (L): N 118.700 118.700 119.609 -0.909 RESID 122 (L): HA 3.630 3.630 3.722 -0.092 RESID 122 (L): C 177.100 177.100 179.236 -2.136 RESID 122 (L): CA 58.300 58.300 57.846 0.454 RESID 122 (L): CB 41.900 41.900 41.442 0.458 RESID 122 (L): H 7.470 7.470 7.808 -0.338 RESID 123 (V): N 114.600 114.600 117.660 -3.060 RESID 123 (V): HA 3.360 3.360 3.482 -0.122 RESID 123 (V): C 176.700 176.700 177.663 -0.963 RESID 123 (V): CA 66.600 66.600 66.845 -0.245 RESID 123 (V): CB 31.800 31.800 31.488 0.311 RESID 123 (V): H 7.040 7.040 7.590 -0.550 RESID 124 (E): N 116.700 116.700 120.051 -3.351 RESID 124 (E): HA 3.900 3.900 3.972 -0.072 RESID 124 (E): C 180.700 180.700 179.014 1.686 RESID 124 (E): CA 59.300 59.300 59.632 -0.332 RESID 124 (E): CB 29.900 29.900 29.741 0.158 RESID 124 (E): H 7.200 7.200 7.556 -0.356 RESID 125 (V): N 114.700 114.700 114.507 0.193 RESID 125 (V): HA 3.930 3.930 3.516 0.414 RESID 125 (V): C 177.900 177.900 177.506 0.394 RESID 125 (V): CA 63.800 63.800 64.548 -0.748 RESID 125 (V): CB 30.400 30.400 30.861 -0.461 RESID 125 (V): H 8.620 8.620 8.095 0.525 RESID 126 (G): N 112.200 112.200 108.341 3.859 RESID 126 (G): C 174.800 174.800 175.872 -1.072 RESID 126 (G): CA 47.200 47.200 46.846 0.354 RESID 126 (G): H 7.750 7.750 7.640 0.110 RESID 127 (V): N 119.100 119.100 122.185 -3.085 RESID 127 (V): HA 3.510 3.510 3.934 -0.424 RESID 127 (V): C 179.100 179.100 177.991 1.109 RESID 127 (V): CA 67.400 67.400 66.237 1.163 RESID 127 (V): CB 32.500 32.500 31.512 0.988 RESID 127 (V): H 7.680 7.680 7.253 0.427 RESID 128 (G): N 106.300 106.300 107.307 -1.007 RESID 128 (G): C 177.900 177.900 176.031 1.869 RESID 128 (G): CA 47.300 47.300 47.021 0.279 RESID 128 (G): H 8.210 8.210 7.615 0.595 RESID 129 (W): N 122.500 122.500 121.409 1.091 RESID 129 (W): HA 4.890 4.890 4.496 0.394 RESID 129 (W): C 179.100 179.100 178.388 0.712 RESID 129 (W): CA 59.800 59.800 59.185 0.615 RESID 129 (W): CB 30.100 30.100 29.689 0.411 RESID 129 (W): H 8.880 8.880 8.230 0.650 RESID 130 (E): N 119.000 119.000 119.033 -0.033 RESID 130 (E): HA 4.020 4.020 4.095 -0.075 RESID 130 (E): C 179.300 179.300 179.360 -0.060 RESID 130 (E): CA 62.900 62.900 59.567 3.333 RESID 130 (E): CB 30.600 30.600 29.377 1.223 RESID 130 (E): H 8.210 8.210 7.893 0.317 RESID 131 (M): N 117.100 117.100 118.832 -1.732 RESID 131 (M): HA 4.330 4.330 4.322 0.008 RESID 131 (M): C 178.500 178.500 178.157 0.343 RESID 131 (M): CA 57.700 57.700 57.981 -0.281 RESID 131 (M): CB 30.600 30.600 32.233 -1.633 RESID 131 (M): H 8.210 8.210 8.248 -0.038 RESID 132 (A): N 121.400 121.400 122.787 -1.387 RESID 132 (A): HA 4.720 4.720 4.681 0.039 RESID 132 (A): C 180.900 180.900 180.115 0.785 RESID 132 (A): CA 55.700 55.700 55.019 0.681 RESID 132 (A): CB 18.200 18.200 18.987 -0.787 RESID 132 (A): H 7.910 7.910 7.888 0.022 RESID 133 (L): N 117.200 117.200 118.402 -1.202 RESID 133 (L): HA 4.150 4.150 4.482 -0.332 RESID 133 (L): C 180.300 180.300 179.480 0.820 RESID 133 (L): CA 57.300 57.300 56.526 0.774 RESID 133 (L): CB 40.600 40.600 40.814 -0.214 RESID 133 (L): H 9.190 9.190 8.797 0.393 RESID 134 (D): N 122.600 122.600 121.546 1.054 RESID 134 (D): HA 4.580 4.580 4.465 0.115 RESID 134 (D): C 179.900 179.900 178.318 1.582 RESID 134 (D): CA 57.800 57.800 57.722 0.078 RESID 134 (D): CB 39.800 39.800 41.067 -1.267 RESID 134 (D): H 7.930 7.930 8.480 -0.550 RESID 135 (F): N 119.300 119.300 119.228 0.072 RESID 135 (F): HA 4.580 4.580 4.508 0.072 RESID 135 (F): C 178.000 178.000 177.005 0.995 RESID 135 (F): CA 61.700 61.700 58.731 2.969 RESID 135 (F): CB 39.400 39.400 39.388 0.013 RESID 135 (F): H 7.690 7.690 8.185 -0.495 RESID 136 (L): N 124.400 124.400 121.664 2.736 RESID 136 (L): HA 3.200 3.200 4.015 -0.815 RESID 136 (L): C 178.800 178.800 178.351 0.449 RESID 136 (L): CA 58.400 58.400 56.709 1.691 RESID 136 (L): CB 38.800 38.800 41.023 -2.223 RESID 136 (L): H 7.930 7.930 8.626 -0.696 RESID 137 (G): N 104.200 104.200 107.899 -3.699 RESID 137 (G): C 176.100 176.100 176.405 -0.305 RESID 137 (G): CA 47.900 47.900 47.628 0.272 RESID 137 (G): H 8.340 8.340 8.261 0.079 RESID 138 (M): N 119.300 119.300 120.538 -1.238 RESID 138 (M): HA 4.090 4.090 4.423 -0.333 RESID 138 (M): C 177.700 177.700 178.218 -0.518 RESID 138 (M): CA 59.400 59.400 57.007 2.393 RESID 138 (M): CB 34.500 34.500 31.648 2.852 RESID 138 (M): H 7.550 7.550 7.830 -0.280 RESID 139 (F): N 120.400 120.400 121.760 -1.360 RESID 139 (F): HA 4.380 4.380 4.230 0.150 RESID 139 (F): C 179.100 179.100 177.671 1.429 RESID 139 (F): CA 60.800 60.800 61.750 -0.950 RESID 139 (F): CB 39.200 39.200 39.070 0.130 RESID 139 (F): H 8.600 8.600 8.055 0.545 RESID 140 (I): N 121.300 121.300 117.608 3.692 RESID 140 (I): HA 3.420 3.420 3.369 0.051 RESID 140 (I): C 177.500 177.500 177.911 -0.411 RESID 140 (I): CA 63.100 63.100 63.613 -0.513 RESID 140 (I): CB 37.100 37.100 37.762 -0.662 RESID 140 (I): H 8.780 8.780 8.082 0.698 RESID 141 (R): N 116.500 116.500 119.152 -2.652 RESID 141 (R): HA 4.220 4.220 4.146 0.074 RESID 141 (R): C 176.700 176.700 177.017 -0.317 RESID 141 (R): CA 57.500 57.500 56.971 0.529 RESID 141 (R): CB 31.500 31.500 30.549 0.951 RESID 141 (R): H 7.730 7.730 7.853 -0.123 RESID 142 (G): N 106.800 106.800 106.101 0.699 RESID 142 (G): C 174.900 174.900 174.631 0.269 RESID 142 (G): CA 45.700 45.700 45.148 0.552 RESID 142 (G): H 7.570 7.570 7.694 -0.124 RESID 143 (D): N 119.400 119.400 121.049 -1.649 RESID 143 (D): HA 4.780 4.780 4.945 -0.165 RESID 143 (D): C 175.400 175.400 175.362 0.038 RESID 143 (D): CA 54.200 54.200 53.156 1.044 RESID 143 (D): CB 42.100 42.100 40.976 1.124 RESID 143 (D): H 8.290 8.290 7.992 0.298 RESID 144 (L): N 121.300 121.300 122.362 -1.062 RESID 144 (L): HA 4.810 4.810 4.644 0.166 RESID 144 (L): CA 52.800 52.800 52.659 0.141 RESID 144 (L): CB 42.500 42.500 40.813 1.687 RESID 144 (L): H 8.010 8.010 8.045 -0.035 RESID 145 (P): HA 4.480 4.480 4.486 -0.006 RESID 145 (P): C 177.600 177.600 177.152 0.448 RESID 145 (P): CA 63.500 63.500 62.503 0.997 RESID 145 (P): CB 32.200 32.200 32.526 -0.326 RESID 146 (G): N 108.900 108.900 106.956 1.944 RESID 146 (G): C 174.300 174.300 174.136 0.164 RESID 146 (G): CA 45.100 45.100 45.039 0.060 RESID 146 (G): H 8.530 8.530 8.687 -0.157 RESID 147 (G): N 108.800 108.800 110.975 -2.175 RESID 147 (G): CA 44.500 44.500 44.606 -0.106 RESID 147 (G): H 8.080 8.080 7.964 0.116 RESID 148 (P): HA 4.440 4.440 4.793 -0.353 RESID 148 (P): C 176.800 176.800 176.219 0.581 RESID 148 (P): CA 63.000 63.000 62.482 0.518 RESID 148 (P): CB 32.100 32.100 33.000 -0.900 RESID 149 (V): N 121.400 121.400 116.869 4.531 RESID 149 (V): HA 4.390 4.390 4.265 0.125 RESID 149 (V): CA 59.800 59.800 59.524 0.276 RESID 149 (V): CB 32.600 32.600 30.671 1.929 RESID 149 (V): H 8.220 8.220 8.414 -0.194 RESID 150 (P): HA 4.380 4.380 4.382 -0.002 RESID 150 (P): C 177.200 177.200 176.938 0.262 RESID 150 (P): CA 63.300 63.300 65.417 -2.117 RESID 150 (P): CB 32.100 32.100 32.138 -0.038 RESID 151 (E): N 120.700 120.700 115.443 5.257 RESID 151 (E): HA 4.170 4.170 4.322 -0.152 RESID 151 (E): CA 57.400 57.400 56.343 1.057 RESID 151 (E): CB 29.900 29.900 30.026 -0.126 RESID 151 (E): H 8.620 8.620 7.975 0.645 RESID 152 (D): N 119.900 119.900 119.610 0.290 RESID 152 (D): HA 4.570 4.570 4.360 0.210 RESID 152 (D): C 176.000 176.000 174.958 1.042 RESID 152 (D): CA 54.200 54.200 54.547 -0.347 RESID 152 (D): CB 41.000 41.000 40.034 0.966 RESID 152 (D): H 8.250 8.250 8.328 -0.078 RESID 153 (A): N 124.000 124.000 123.352 0.648 RESID 153 (A): HA 4.270 4.270 4.283 -0.013 RESID 153 (A): C 177.400 177.400 176.418 0.982 RESID 153 (A): CA 52.700 52.700 52.538 0.162 RESID 153 (A): CB 19.200 19.200 19.961 -0.761 RESID 153 (A): H 8.040 8.040 8.017 0.023 RESID 154 (A): N 122.600 122.600 121.384 1.216 RESID 154 (A): HA 4.260 4.260 4.119 0.141 RESID 154 (A): C 177.900 177.900 176.959 0.941 RESID 154 (A): CA 52.600 52.600 52.584 0.015 RESID 154 (A): CB 19.300 19.300 17.502 1.798 RESID 154 (A): H 8.190 8.190 8.129 0.061 RESID 155 (E): N 119.400 119.400 118.359 1.041 RESID 155 (E): HA 4.220 4.220 4.210 0.010 RESID 155 (E): C 176.200 176.200 176.987 -0.787 RESID 155 (E): CA 56.500 56.500 57.174 -0.674 RESID 155 (E): CB 30.300 30.300 30.121 0.179 RESID 155 (E): H 8.190 8.190 8.786 -0.596 RESID 156 (E): N 121.000 121.000 119.027 1.973 RESID 156 (E): HA 4.240 4.240 4.175 0.065 RESID 156 (E): C 175.800 175.800 175.735 0.065 RESID 156 (E): CA 56.300 56.300 55.639 0.661 RESID 156 (E): CB 30.300 30.300 30.171 0.129 RESID 156 (E): H 8.230 8.230 7.972 0.258 RESID 157 (F): N 121.400 121.400 116.737 4.663 RESID 157 (F): HA 4.590 4.590 4.177 0.413 RESID 157 (F): C 175.100 175.100 175.869 -0.769 RESID 157 (F): CA 57.700 57.700 58.157 -0.457 RESID 157 (F): CB 39.900 39.900 37.830 2.070 RESID 157 (F): H 8.240 8.240 8.112 0.128 RESID 158 (E): N 124.400 124.400 121.436 2.964 RESID 158 (E): HA 4.600 4.600 4.162 0.438 RESID 158 (E): CA 53.700 53.700 58.536 -4.836 RESID 158 (E): CB 30.400 30.400 28.832 1.567 RESID 158 (E): H 8.130 8.130 8.565 -0.435 RESID 159 (P): HA 4.460 4.460 4.374 0.086 RESID 159 (P): C 176.200 176.200 175.961 0.239 RESID 159 (P): CA 62.800 62.800 63.794 -0.994 RESID 159 (P): CB 32.300 32.300 31.012 1.288 RESID 160 (S): N 118.600 118.600 118.113 0.487 RESID 160 (S): HA 4.780 4.780 4.888 -0.108 RESID 160 (S): CA 56.200 56.200 56.757 -0.557 RESID 160 (S): CB 63.200 63.200 63.912 -0.712 RESID 160 (S): H 8.290 8.290 8.163 0.127 RESID 161 (P): HA 4.350 4.350 4.406 -0.056 RESID 161 (P): C 179.400 179.400 178.897 0.503 RESID 161 (P): CA 65.500 65.500 64.820 0.680 RESID 161 (P): CB 31.700 31.700 31.808 -0.108 RESID 162 (E): N 118.300 118.300 119.339 -1.039 RESID 162 (E): HA 4.160 4.160 4.075 0.084 RESID 162 (E): C 178.300 178.300 178.932 -0.632 RESID 162 (E): CA 59.300 59.300 59.718 -0.418 RESID 162 (E): CB 29.400 29.400 29.011 0.389 RESID 162 (E): H 8.540 8.540 8.670 -0.130 RESID 163 (M): N 119.400 119.400 117.621 1.779 RESID 163 (M): HA 4.260 4.260 4.125 0.135 RESID 163 (M): C 179.200 179.200 178.503 0.697 RESID 163 (M): CA 58.200 58.200 58.098 0.102 RESID 163 (M): CB 32.500 32.500 31.894 0.606 RESID 163 (M): H 7.830 7.830 8.153 -0.324 RESID 164 (M): N 119.300 119.300 117.440 1.860 RESID 164 (M): HA 4.260 4.260 4.059 0.201 RESID 164 (M): C 178.600 178.600 178.518 0.082 RESID 164 (M): CA 58.200 58.200 59.650 -1.450 RESID 164 (M): CB 31.900 31.900 32.125 -0.225 RESID 164 (M): H 8.320 8.320 8.242 0.078 RESID 165 (R): N 121.200 121.200 120.545 0.655 RESID 165 (R): HA 4.160 4.160 4.023 0.137 RESID 165 (R): C 178.800 178.800 178.476 0.324 RESID 165 (R): CA 59.400 59.400 59.507 -0.107 RESID 165 (R): CB 29.900 29.900 30.227 -0.327 RESID 165 (R): H 8.020 8.020 7.644 0.376 RESID 166 (I): N 120.500 120.500 119.097 1.403 RESID 166 (I): HA 3.920 3.920 3.750 0.170 RESID 166 (I): C 178.500 178.500 178.477 0.023 RESID 166 (I): CA 64.500 64.500 64.441 0.059 RESID 166 (I): CB 37.900 37.900 36.715 1.185 RESID 166 (I): H 8.110 8.110 8.560 -0.450 RESID 167 (S): N 116.300 116.300 115.299 1.001 RESID 167 (S): HA 4.240 4.240 4.197 0.043 RESID 167 (S): C 177.300 177.300 176.525 0.775 RESID 167 (S): CA 62.500 62.500 62.057 0.443 RESID 167 (S): CB 62.800 62.800 62.850 -0.050 RESID 167 (S): H 8.290 8.290 7.899 0.391 RESID 168 (Q): N 123.300 123.300 120.793 2.507 RESID 168 (Q): HA 4.110 4.110 3.984 0.126 RESID 168 (Q): C 178.600 178.600 178.092 0.508 RESID 168 (Q): CA 59.200 59.200 58.597 0.603 RESID 168 (Q): CB 28.000 28.000 28.208 -0.208 RESID 168 (Q): H 8.080 8.080 7.748 0.332 RESID 169 (E): N 121.200 121.200 120.144 1.056 RESID 169 (E): HA 4.090 4.090 3.950 0.140 RESID 169 (E): C 180.500 180.500 179.430 1.070 RESID 169 (E): CA 59.500 59.500 59.189 0.311 RESID 169 (E): CB 29.700 29.700 28.842 0.858 RESID 169 (E): H 8.380 8.380 8.270 0.110 RESID 170 (R): N 120.800 120.800 117.671 3.129 RESID 170 (R): HA 4.010 4.010 4.107 -0.097 RESID 170 (R): C 178.100 178.100 179.091 -0.991 RESID 170 (R): CA 59.900 59.900 58.666 1.234 RESID 170 (R): CB 30.600 30.600 29.801 0.799 RESID 170 (R): H 8.670 8.670 7.822 0.848 RESID 171 (G): N 108.200 108.200 106.386 1.814 RESID 171 (G): C 176.600 176.600 176.486 0.114 RESID 171 (G): CA 47.800 47.800 46.324 1.476 RESID 171 (G): H 8.550 8.550 8.217 0.333 RESID 172 (E): N 121.900 121.900 122.481 -0.581 RESID 172 (E): HA 4.110 4.110 4.131 -0.021 RESID 172 (E): C 179.300 179.300 178.617 0.683 RESID 172 (E): CA 59.300 59.300 59.049 0.251 RESID 172 (E): CB 29.300 29.300 29.193 0.107 RESID 172 (E): H 8.190 8.190 8.434 -0.244 RESID 173 (A): N 123.500 123.500 121.852 1.648 RESID 173 (A): HA 4.150 4.150 4.140 0.010 RESID 173 (A): C 181.500 181.500 179.594 1.906 RESID 173 (A): CA 55.000 55.000 54.584 0.416 RESID 173 (A): CB 17.100 17.100 18.174 -1.074 RESID 173 (A): H 7.800 7.800 7.628 0.172 RESID 174 (W): N 118.100 118.100 119.351 -1.251 RESID 174 (W): HA 4.540 4.540 4.193 0.347 RESID 174 (W): C 178.500 178.500 177.953 0.547 RESID 174 (W): CA 60.600 60.600 59.978 0.621 RESID 174 (W): CB 30.800 30.800 29.250 1.550 RESID 174 (W): H 8.400 8.400 7.686 0.714 RESID 175 (A): N 121.700 121.700 122.161 -0.461 RESID 175 (A): HA 3.920 3.920 3.778 0.142 RESID 175 (A): C 179.600 179.600 178.521 1.079 RESID 175 (A): CA 55.600 55.600 54.732 0.868 RESID 175 (A): CB 17.900 17.900 17.782 0.118 RESID 175 (A): H 8.800 8.800 7.868 0.932 RESID 176 (A): N 119.000 119.000 120.729 -1.729 RESID 176 (A): HA 4.190 4.190 4.066 0.124 RESID 176 (A): C 180.300 180.300 179.496 0.804 RESID 176 (A): CA 54.800 54.800 54.567 0.233 RESID 176 (A): CB 17.900 17.900 18.357 -0.457 RESID 176 (A): H 7.860 7.860 7.410 0.450 RESID 177 (L): N 118.500 118.500 118.209 0.291 RESID 177 (L): HA 4.210 4.210 4.044 0.166 RESID 177 (L): C 179.400 179.400 178.983 0.417 RESID 177 (L): CA 57.600 57.600 57.371 0.229 RESID 177 (L): CB 42.700 42.700 42.059 0.641 RESID 177 (L): H 7.460 7.460 7.707 -0.247 RESID 178 (V): N 118.500 118.500 117.652 0.848 RESID 178 (V): HA 3.660 3.660 3.764 -0.104 RESID 178 (V): C 177.600 177.600 176.771 0.829 RESID 178 (V): CA 66.000 66.000 64.184 1.816 RESID 178 (V): CB 32.400 32.400 31.482 0.918 RESID 178 (V): H 8.640 8.640 7.858 0.782 RESID 179 (H): N 116.000 116.000 116.464 -0.464 RESID 179 (H): HA 4.780 4.780 4.471 0.309 RESID 179 (H): C 175.300 175.300 176.139 -0.839 RESID 179 (H): CA 56.200 56.200 57.416 -1.216 RESID 179 (H): CB 28.500 28.500 29.839 -1.339 RESID 179 (H): H 8.150 8.150 7.357 0.793 RESID 180 (S): N 115.000 115.000 115.691 -0.691 RESID 180 (S): HA 4.480 4.480 4.302 0.178 RESID 180 (S): C 175.100 175.100 174.232 0.868 RESID 180 (S): CA 59.500 59.500 59.789 -0.289 RESID 180 (S): CB 64.000 64.000 62.027 1.973 RESID 180 (S): H 7.820 7.820 7.755 0.065 RESID 181 (G): N 111.100 111.100 111.869 -0.769 RESID 181 (G): C 173.400 173.400 173.412 -0.012 RESID 181 (G): CA 45.500 45.500 44.892 0.607 RESID 181 (G): H 8.330 8.330 8.174 0.156 N HA C CA CB H RESID 3 (S): 2.768 0.226 1.063 -0.115 0.589 0.273 RESID 4 (G): 1.293 ----- 0.975 0.052 ----- -0.029 RESID 5 (Q): 0.288 -0.439 0.581 0.571 2.455 -0.065 RESID 6 (A): -1.339 -0.155 1.823 1.166 -3.170 0.504 RESID 7 (T): 3.788 -0.560 -0.745 1.412 0.734 -0.015 RESID 8 (E): 0.400 -0.069 -0.945 -0.022 0.861 0.421 RESID 9 (R): -3.381 0.119 -1.182 -1.524 0.399 -0.628 RESID 10 (A): 3.617 -0.059 -1.066 -0.738 1.254 0.927 RESID 11 (L): -1.816 0.404 1.479 -0.438 -1.060 -0.041 RESID 12 (G): 5.031 ----- 2.899 -0.926 ----- 0.567 RESID 13 (R): -1.712 0.553 -0.106 0.346 1.933 -0.331 RESID 14 (R): -2.935 -0.092 -0.783 0.387 1.990 0.068 RESID 15 (T): -0.618 -0.042 -0.530 0.540 -0.673 0.283 RESID 16 (I): 3.222 -0.052 ----- 1.833 -0.886 -0.104 RESID 17 (P): ----- 0.001 0.681 1.652 -0.605 ----- RESID 18 (A): -3.852 0.019 -0.633 0.025 0.132 -0.187 RESID 19 (G): 1.604 ----- -0.088 -0.744 ----- 0.716 RESID 20 (E): -1.037 -0.053 0.517 0.747 -1.327 -0.141 RESID 21 (A): 3.811 -0.096 1.964 0.379 -0.392 0.428 RESID 22 (R): 1.570 0.239 -1.033 0.703 -1.717 -0.092 RESID 23 (S): -2.479 -0.069 0.839 -1.225 0.627 -0.504 RESID 24 (I): -6.726 0.333 0.788 -2.064 0.961 -0.103 RESID 25 (I): -4.610 -0.151 -0.272 1.218 -0.013 0.442 RESID 26 (I): 0.101 0.219 0.294 -0.568 3.764 0.386 RESID 27 (R): -3.234 0.318 0.406 -0.516 0.341 0.006 RESID 28 (Q): 2.416 -0.258 -0.515 -1.154 2.128 0.463 RESID 29 (R): -5.836 0.408 -0.400 0.232 2.524 0.313 RESID 30 (Y): -4.400 0.191 -0.725 -1.815 2.702 0.403 RESID 31 (D): 4.902 0.127 -0.240 -0.354 -1.667 0.397 RESID 32 (A): 1.486 -0.023 ----- 1.080 -0.629 0.323 RESID 33 (P): ----- 0.008 0.151 -0.431 0.001 ----- RESID 34 (V): 3.387 0.353 -0.003 -1.341 0.615 0.524 RESID 35 (D): -1.341 0.035 0.682 0.172 0.350 0.102 RESID 36 (E): 0.175 0.060 0.213 -0.023 0.127 -0.232 RESID 37 (V): 1.875 -0.328 -0.650 0.991 -0.498 -0.141 RESID 38 (W): -2.538 -0.431 3.466 0.505 -0.593 0.259 RESID 39 (S): -0.583 -0.307 -0.974 0.944 0.226 0.505 RESID 40 (A): -1.829 -0.272 -3.026 0.185 0.590 0.037 RESID 41 (C): -7.339 0.244 -3.945 -0.966 2.931 -1.140 RESID 42 (T): -12.456 0.121 -1.096 -1.120 2.404 -0.593 RESID 43 (D): -0.328 0.175 ----- -0.763 -0.602 0.223 RESID 44 (P): ----- -0.270 -1.224 1.285 0.497 ----- RESID 45 (N): -3.878 0.025 -0.653 -1.074 0.591 0.268 RESID 46 (R): -0.982 -0.134 -1.686 1.562 1.834 0.156 RESID 47 (I): -0.619 -0.112 0.872 -0.432 1.764 0.727 RESID 48 (N): -3.468 -0.711 -0.659 0.096 0.430 -0.407 RESID 49 (R): -3.278 -0.064 -1.420 -1.782 -0.501 0.152 RESID 50 (W): -2.160 1.266 -1.077 0.266 0.684 -0.117 RESID 51 (F): 7.767 0.021 -0.904 -0.493 -4.116 0.293 RESID 52 (I): 6.049 -0.247 -2.134 -0.103 2.986 -0.869 RESID 53 (E): -2.021 -0.382 ----- 0.579 1.579 -0.081 RESID 54 (P): ----- -0.114 -0.759 0.312 -1.293 ----- RESID 55 (K): -1.686 0.082 0.528 -1.120 -0.120 -0.040 RESID 56 (G): -1.951 ----- -2.053 0.238 ----- 0.571 RESID 57 (D): 3.117 0.329 -2.147 -3.384 -0.869 -0.405 RESID 58 (L): 6.944 0.385 -1.859 -1.241 -1.801 0.361 RESID 59 (R): 4.189 0.066 ----- 0.521 -1.043 0.378 RESID 60 (E): 0.205 -0.122 -0.182 2.038 1.142 0.190 RESID 61 (G): 3.849 ----- 0.758 0.731 ----- -0.069 RESID 62 (G): 1.626 ----- 2.019 -0.095 ----- 0.501 RESID 63 (N): 1.662 0.019 -2.118 0.755 -1.016 0.360 RESID 64 (F): -0.182 0.147 -0.007 0.038 1.782 0.063 RESID 65 (A): -0.659 -0.097 0.450 1.052 1.085 0.171 RESID 66 (L): -1.772 0.063 -0.677 -1.501 -0.316 -0.000 RESID 67 (Q): 2.905 -0.192 0.150 1.319 -0.942 0.785 RESID 68 (G): -0.670 ----- 0.536 0.520 ----- 0.168 RESID 69 (N): 7.206 -0.078 0.877 -1.189 2.326 0.085 RESID 70 (A): 6.084 -0.457 -0.118 1.296 -3.191 1.184 RESID 71 (S): -3.493 -0.752 -2.475 -0.582 0.223 -0.074 RESID 72 (G): -6.765 ----- 0.433 1.577 ----- -0.622 RESID 73 (D): -0.598 0.005 0.359 -0.660 -1.355 0.859 RESID 74 (I): -1.019 0.109 -0.896 2.557 0.624 -0.479 RESID 75 (L): 0.265 0.008 1.092 -0.324 -0.487 0.140 RESID 76 (R): 1.740 -0.022 1.043 0.355 1.173 0.227 RESID 77 (C): 8.880 0.166 -2.355 -2.794 2.313 1.771 RESID 78 (E): 4.199 0.164 ----- -1.089 0.294 0.848 RESID 79 (P): ----- -0.841 ----- -1.418 0.267 ----- RESID 80 (P): ----- -0.582 -4.855 2.083 -1.966 ----- RESID 81 (R): -6.643 0.529 0.726 -0.972 3.021 -0.031 RESID 82 (R): 5.052 0.211 -1.244 0.953 -0.431 -0.258 RESID 83 (L): 7.352 0.314 -0.243 -0.960 0.518 0.216 RESID 84 (T): 2.900 0.021 0.614 1.096 -1.234 0.548 RESID 85 (I): 0.199 0.580 1.269 -0.225 -1.282 0.535 RESID 86 (S): -0.043 0.177 -1.359 -0.952 0.693 0.793 RESID 87 (W): -4.370 0.150 2.352 0.769 -1.088 -1.112 RESID 88 (V): 3.335 0.129 1.192 0.685 0.649 1.345 RESID 89 (Y): 1.163 0.085 -1.728 -1.558 1.662 1.602 RESID 90 (E): 1.074 0.083 -1.001 -0.255 -0.149 0.220 RESID 91 (G): 6.009 ----- 0.196 -0.729 ----- 0.485 RESID 92 (K): 0.218 0.045 ----- -0.283 -0.269 0.073 RESID 93 (P): ----- -0.050 0.174 0.144 -1.138 ----- RESID 94 (D): 6.487 0.544 2.235 0.623 0.222 0.052 RESID 95 (S): -0.296 0.375 1.275 -0.195 -1.315 1.226 RESID 96 (E): -3.122 0.219 -3.118 2.455 4.755 -0.123 RESID 97 (V): 0.706 0.241 -1.806 -1.389 0.714 0.370 RESID 98 (E): 3.739 0.160 -2.491 -0.131 0.803 0.405 RESID 99 (L): 6.346 0.387 0.436 -1.040 -0.115 0.437 RESID 100 (R): -2.300 0.345 1.389 -0.710 1.467 1.097 RESID 101 (L): -5.777 0.344 2.056 -0.784 0.096 0.387 RESID 102 (S): -3.638 0.095 0.095 0.639 0.014 0.171 RESID 103 (E): -4.491 0.083 0.718 0.051 0.087 0.609 RESID 104 (E): -1.570 0.004 -0.301 0.262 0.114 0.197 RESID 105 (G): 3.477 ----- -0.225 2.047 ----- 0.500 RESID 106 (D): -0.123 0.009 0.276 -0.118 1.547 0.309 RESID 107 (G): 2.603 ----- 1.876 -0.909 ----- 0.503 RESID 108 (T): 4.464 0.139 0.274 0.755 0.418 0.627 RESID 109 (L): -0.473 -0.120 -1.222 0.197 0.110 0.541 RESID 110 (L): 1.920 -0.068 -1.013 0.580 1.458 0.313 RESID 111 (E): -0.123 0.565 -1.350 -0.188 1.296 0.190 RESID 112 (L): -0.769 0.250 -0.765 -0.223 0.949 0.398 RESID 113 (E): 1.969 0.427 -0.440 -0.683 0.664 0.784 RESID 114 (H): 3.071 0.467 0.599 -0.273 2.377 0.274 RESID 115 (A): -2.971 -0.133 -0.357 -0.311 2.243 0.689 RESID 116 (T): -3.830 0.034 -3.663 -0.313 -1.958 0.619 RESID 117 (T): -2.323 0.121 -0.959 -0.697 -0.133 -0.385 RESID 118 (S): -1.375 0.265 -0.084 -1.819 -1.672 0.085 RESID 119 (E): 2.939 -0.031 0.000 0.313 0.184 -0.269 RESID 120 (Q): -0.265 0.076 -0.200 -0.363 -0.121 -0.075 RESID 121 (M): -0.937 0.052 -1.345 -0.145 0.434 -0.358 RESID 122 (L): -0.909 -0.092 -2.136 0.454 0.458 -0.338 RESID 123 (V): -3.060 -0.122 -0.963 -0.245 0.311 -0.550 RESID 124 (E): -3.351 -0.072 1.686 -0.332 0.158 -0.356 RESID 125 (V): 0.193 0.414 0.394 -0.748 -0.461 0.525 RESID 126 (G): 3.859 ----- -1.072 0.354 ----- 0.110 RESID 127 (V): -3.085 -0.424 1.109 1.163 0.988 0.427 RESID 128 (G): -1.007 ----- 1.869 0.279 ----- 0.595 RESID 129 (W): 1.091 0.394 0.712 0.615 0.411 0.650 RESID 130 (E): -0.033 -0.075 -0.060 3.333 1.223 0.317 RESID 131 (M): -1.732 0.008 0.343 -0.281 -1.633 -0.038 RESID 132 (A): -1.387 0.039 0.785 0.681 -0.787 0.022 RESID 133 (L): -1.202 -0.332 0.820 0.774 -0.214 0.393 RESID 134 (D): 1.054 0.115 1.582 0.078 -1.267 -0.550 RESID 135 (F): 0.072 0.072 0.995 2.969 0.013 -0.495 RESID 136 (L): 2.736 -0.815 0.449 1.691 -2.223 -0.696 RESID 137 (G): -3.699 ----- -0.305 0.272 ----- 0.079 RESID 138 (M): -1.238 -0.333 -0.518 2.393 2.852 -0.280 RESID 139 (F): -1.360 0.150 1.429 -0.950 0.130 0.545 RESID 140 (I): 3.692 0.051 -0.411 -0.513 -0.662 0.698 RESID 141 (R): -2.652 0.074 -0.317 0.529 0.951 -0.123 RESID 142 (G): 0.699 ----- 0.269 0.552 ----- -0.124 RESID 143 (D): -1.649 -0.165 0.038 1.044 1.124 0.298 RESID 144 (L): -1.062 0.166 ----- 0.141 1.687 -0.035 RESID 145 (P): ----- -0.006 0.448 0.997 -0.326 ----- RESID 146 (G): 1.944 ----- 0.164 0.060 ----- -0.157 RESID 147 (G): -2.175 ----- ----- -0.106 ----- 0.116 RESID 148 (P): ----- -0.353 0.581 0.518 -0.900 ----- RESID 149 (V): 4.531 0.125 ----- 0.276 1.929 -0.194 RESID 150 (P): ----- -0.002 0.262 -2.117 -0.038 ----- RESID 151 (E): 5.257 -0.152 ----- 1.057 -0.126 0.645 RESID 152 (D): 0.290 0.210 1.042 -0.347 0.966 -0.078 RESID 153 (A): 0.648 -0.013 0.982 0.162 -0.761 0.023 RESID 154 (A): 1.216 0.141 0.941 0.015 1.798 0.061 RESID 155 (E): 1.041 0.010 -0.787 -0.674 0.179 -0.596 RESID 156 (E): 1.973 0.065 0.065 0.661 0.129 0.258 RESID 157 (F): 4.663 0.413 -0.769 -0.457 2.070 0.128 RESID 158 (E): 2.964 0.438 ----- -4.836 1.567 -0.435 RESID 159 (P): ----- 0.086 0.239 -0.994 1.288 ----- RESID 160 (S): 0.487 -0.108 ----- -0.557 -0.712 0.127 RESID 161 (P): ----- -0.056 0.503 0.680 -0.108 ----- RESID 162 (E): -1.039 0.084 -0.632 -0.418 0.389 -0.130 RESID 163 (M): 1.779 0.135 0.697 0.102 0.606 -0.324 RESID 164 (M): 1.860 0.201 0.082 -1.450 -0.225 0.078 RESID 165 (R): 0.655 0.137 0.324 -0.107 -0.327 0.376 RESID 166 (I): 1.403 0.170 0.023 0.059 1.185 -0.450 RESID 167 (S): 1.001 0.043 0.775 0.443 -0.050 0.391 RESID 168 (Q): 2.507 0.126 0.508 0.603 -0.208 0.332 RESID 169 (E): 1.056 0.140 1.070 0.311 0.858 0.110 RESID 170 (R): 3.129 -0.097 -0.991 1.234 0.799 0.848 RESID 171 (G): 1.814 ----- 0.114 1.476 ----- 0.333 RESID 172 (E): -0.581 -0.021 0.683 0.251 0.107 -0.244 RESID 173 (A): 1.648 0.010 1.906 0.416 -1.074 0.172 RESID 174 (W): -1.251 0.347 0.547 0.621 1.550 0.714 RESID 175 (A): -0.461 0.142 1.079 0.868 0.118 0.932 RESID 176 (A): -1.729 0.124 0.804 0.233 -0.457 0.450 RESID 177 (L): 0.291 0.166 0.417 0.229 0.641 -0.247 RESID 178 (V): 0.848 -0.104 0.829 1.816 0.918 0.782 RESID 179 (H): -0.464 0.309 -0.839 -1.216 -1.339 0.793 RESID 180 (S): -0.691 0.178 0.868 -0.289 1.973 0.065 RESID 181 (G): -0.769 ----- -0.012 0.607 ----- 0.156 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 168 Average Difference: -0.243 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 199 Average Difference: -0.056 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 166 Average Difference: 0.058 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 180 Average Difference: -0.043 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 161 Average Difference: -0.315 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 168 Average Difference: -0.185 +/- 0.462 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 123.496 2.104 RESID 2 (A): HA 4.300 4.300 4.736 -0.436 RESID 2 (A): C 177.600 177.600 177.172 0.428 RESID 2 (A): CA 52.600 52.600 51.284 1.316 RESID 2 (A): CB 19.200 19.200 20.525 -1.325 RESID 2 (A): H 8.380 8.380 8.300 0.080 RESID 3 (S): N 115.000 115.000 116.824 -1.824 RESID 3 (S): HA 4.390 4.390 4.390 -0.000 RESID 3 (S): C 175.100 175.100 174.568 0.532 RESID 3 (S): CA 58.500 58.500 58.876 -0.376 RESID 3 (S): CB 63.800 63.800 62.596 1.204 RESID 3 (S): H 8.250 8.250 8.504 -0.254 RESID 4 (G): N 110.700 110.700 111.679 -0.979 RESID 4 (G): C 174.000 174.000 174.257 -0.257 RESID 4 (G): CA 45.400 45.400 44.646 0.754 RESID 4 (G): H 8.390 8.390 8.017 0.373 RESID 5 (Q): N 120.100 120.100 127.306 -7.206 RESID 5 (Q): HA 4.310 4.310 4.139 0.171 RESID 5 (Q): C 175.500 175.500 174.706 0.794 RESID 5 (Q): CA 55.600 55.600 54.683 0.917 RESID 5 (Q): CB 29.700 29.700 26.276 3.424 RESID 5 (Q): H 8.190 8.190 8.593 -0.403 RESID 6 (A): N 126.000 126.000 125.814 0.186 RESID 6 (A): HA 4.360 4.360 4.346 0.014 RESID 6 (A): C 177.300 177.300 177.148 0.152 RESID 6 (A): CA 52.300 52.300 52.611 -0.311 RESID 6 (A): CB 19.200 19.200 19.297 -0.097 RESID 6 (A): H 8.400 8.400 7.877 0.523 RESID 7 (T): N 119.200 119.200 116.103 3.097 RESID 7 (T): HA 4.370 4.370 4.621 -0.251 RESID 7 (T): C 173.600 173.600 174.146 -0.546 RESID 7 (T): CA 63.200 63.200 62.864 0.336 RESID 7 (T): CB 70.600 70.600 68.212 2.389 RESID 7 (T): H 8.180 8.180 7.600 0.580 RESID 8 (E): N 127.500 127.500 127.438 0.062 RESID 8 (E): HA 4.540 4.540 4.432 0.108 RESID 8 (E): C 174.200 174.200 175.238 -1.038 RESID 8 (E): CA 55.100 55.100 55.666 -0.566 RESID 8 (E): CB 31.900 31.900 31.552 0.348 RESID 8 (E): H 8.810 8.810 8.547 0.263 RESID 9 (R): N 122.100 122.100 125.089 -2.989 RESID 9 (R): HA 5.060 5.060 4.490 0.570 RESID 9 (R): C 175.000 175.000 174.998 0.002 RESID 9 (R): CA 54.800 54.800 55.763 -0.963 RESID 9 (R): CB 31.600 31.600 31.473 0.127 RESID 9 (R): H 8.070 8.070 8.579 -0.509 RESID 10 (A): N 126.300 126.300 128.644 -2.344 RESID 10 (A): HA 4.640 4.640 4.723 -0.083 RESID 10 (A): C 173.800 173.800 174.639 -0.839 RESID 10 (A): CA 51.100 51.100 51.495 -0.396 RESID 10 (A): CB 22.800 22.800 22.262 0.538 RESID 10 (A): H 9.390 9.390 8.584 0.806 RESID 11 (L): N 117.500 117.500 119.512 -2.012 RESID 11 (L): HA 5.790 5.790 5.106 0.684 RESID 11 (L): C 178.100 178.100 175.924 2.176 RESID 11 (L): CA 53.100 53.100 54.006 -0.906 RESID 11 (L): CB 45.400 45.400 46.429 -1.029 RESID 11 (L): H 8.280 8.280 8.401 -0.121 RESID 12 (G): N 113.400 113.400 109.694 3.706 RESID 12 (G): C 174.800 174.800 172.484 2.316 RESID 12 (G): CA 44.500 44.500 45.961 -1.461 RESID 12 (G): H 8.830 8.830 8.812 0.018 RESID 13 (R): N 119.600 119.600 120.052 -0.452 RESID 13 (R): HA 5.040 5.040 4.711 0.329 RESID 13 (R): C 174.900 174.900 173.641 1.259 RESID 13 (R): CA 55.800 55.800 55.070 0.730 RESID 13 (R): CB 33.600 33.600 33.538 0.062 RESID 13 (R): H 8.160 8.160 8.420 -0.260 RESID 14 (R): N 121.900 121.900 117.798 4.102 RESID 14 (R): HA 4.530 4.530 4.597 -0.067 RESID 14 (R): C 174.000 174.000 174.662 -0.662 RESID 14 (R): CA 55.200 55.200 55.656 -0.456 RESID 14 (R): CB 34.700 34.700 32.871 1.829 RESID 14 (R): H 8.780 8.780 8.672 0.108 RESID 15 (T): N 121.700 121.700 118.461 3.239 RESID 15 (T): HA 4.420 4.420 4.518 -0.098 RESID 15 (T): C 173.700 173.700 174.507 -0.807 RESID 15 (T): CA 63.600 63.600 62.711 0.889 RESID 15 (T): CB 68.600 68.600 69.474 -0.874 RESID 15 (T): H 8.800 8.800 8.421 0.379 RESID 16 (I): N 124.200 124.200 118.400 5.800 RESID 16 (I): HA 4.940 4.940 4.871 0.069 RESID 16 (I): CA 59.300 59.300 57.677 1.623 RESID 16 (I): CB 38.200 38.200 39.314 -1.114 RESID 16 (I): H 8.420 8.420 8.282 0.138 RESID 17 (P): HA 4.180 4.180 4.226 -0.046 RESID 17 (P): C 178.100 178.100 176.619 1.481 RESID 17 (P): CA 67.200 67.200 65.728 1.472 RESID 17 (P): CB 30.700 30.700 31.485 -0.785 RESID 18 (A): N 114.800 114.800 117.748 -2.948 RESID 18 (A): HA 4.270 4.270 4.261 0.009 RESID 18 (A): C 177.000 177.000 177.006 -0.006 RESID 18 (A): CA 53.100 53.100 52.270 0.830 RESID 18 (A): CB 19.500 19.500 19.781 -0.281 RESID 18 (A): H 8.060 8.060 7.740 0.320 RESID 19 (G): N 107.100 107.100 105.883 1.217 RESID 19 (G): C 171.900 171.900 171.677 0.223 RESID 19 (G): CA 44.000 44.000 44.621 -0.621 RESID 19 (G): H 8.140 8.140 7.447 0.693 RESID 20 (E): N 120.000 120.000 118.372 1.628 RESID 20 (E): HA 4.320 4.320 4.538 -0.218 RESID 20 (E): C 175.600 175.600 175.269 0.331 RESID 20 (E): CA 57.300 57.300 55.552 1.748 RESID 20 (E): CB 29.100 29.100 29.431 -0.331 RESID 20 (E): H 8.380 8.380 8.550 -0.170 RESID 21 (A): N 129.500 129.500 128.349 1.151 RESID 21 (A): HA 4.610 4.610 4.453 0.157 RESID 21 (A): C 177.200 177.200 176.818 0.382 RESID 21 (A): CA 51.200 51.200 51.204 -0.004 RESID 21 (A): CB 22.500 22.500 20.948 1.552 RESID 21 (A): H 8.660 8.660 8.114 0.546 RESID 22 (R): N 120.400 120.400 120.191 0.209 RESID 22 (R): HA 4.950 4.950 4.519 0.431 RESID 22 (R): C 173.400 173.400 175.625 -2.225 RESID 22 (R): CA 55.500 55.500 54.208 1.292 RESID 22 (R): CB 32.500 32.500 32.705 -0.205 RESID 22 (R): H 8.090 8.090 8.041 0.049 RESID 23 (S): N 113.800 113.800 114.014 -0.214 RESID 23 (S): HA 5.560 5.560 5.312 0.248 RESID 23 (S): C 174.500 174.500 173.650 0.850 RESID 23 (S): CA 55.600 55.600 57.049 -1.449 RESID 23 (S): CB 67.300 67.300 66.129 1.171 RESID 23 (S): H 8.080 8.080 8.400 -0.320 RESID 24 (I): N 112.700 112.700 118.423 -5.723 RESID 24 (I): HA 4.950 4.950 4.525 0.425 RESID 24 (I): C 175.400 175.400 174.523 0.877 RESID 24 (I): CA 58.300 58.300 60.491 -2.191 RESID 24 (I): CB 39.900 39.900 38.793 1.107 RESID 24 (I): H 7.980 7.980 8.169 -0.189 RESID 25 (I): N 121.800 121.800 126.184 -4.384 RESID 25 (I): HA 4.960 4.960 4.611 0.349 RESID 25 (I): C 174.800 174.800 174.857 -0.057 RESID 25 (I): CA 60.700 60.700 59.971 0.729 RESID 25 (I): CB 41.300 41.300 39.813 1.487 RESID 25 (I): H 8.960 8.960 8.163 0.797 RESID 26 (I): N 127.900 127.900 128.551 -0.651 RESID 26 (I): HA 4.770 4.770 4.576 0.194 RESID 26 (I): C 175.000 175.000 174.977 0.023 RESID 26 (I): CA 59.900 59.900 60.732 -0.832 RESID 26 (I): CB 42.100 42.100 38.267 3.833 RESID 26 (I): H 9.210 9.210 8.476 0.734 RESID 27 (R): N 124.100 124.100 127.403 -3.303 RESID 27 (R): HA 5.850 5.850 5.633 0.217 RESID 27 (R): C 176.200 176.200 175.734 0.466 RESID 27 (R): CA 54.100 54.100 54.384 -0.284 RESID 27 (R): CB 32.900 32.900 32.650 0.250 RESID 27 (R): H 8.670 8.670 8.733 -0.063 RESID 28 (Q): N 122.900 122.900 120.846 2.054 RESID 28 (Q): HA 4.710 4.710 5.037 -0.327 RESID 28 (Q): C 173.200 173.200 174.890 -1.690 RESID 28 (Q): CA 54.400 54.400 54.782 -0.382 RESID 28 (Q): CB 35.200 35.200 33.103 2.097 RESID 28 (Q): H 9.310 9.310 8.671 0.639 RESID 29 (R): N 121.400 121.400 123.127 -1.727 RESID 29 (R): HA 5.260 5.260 4.880 0.380 RESID 29 (R): C 175.400 175.400 175.686 -0.286 RESID 29 (R): CA 55.100 55.100 54.241 0.859 RESID 29 (R): CB 32.500 32.500 29.845 2.655 RESID 29 (R): H 8.510 8.510 8.089 0.421 RESID 30 (Y): N 120.000 120.000 124.596 -4.596 RESID 30 (Y): HA 4.600 4.600 4.407 0.193 RESID 30 (Y): C 175.600 175.600 175.601 -0.001 RESID 30 (Y): CA 56.900 56.900 58.226 -1.326 RESID 30 (Y): CB 42.700 42.700 39.670 3.030 RESID 30 (Y): H 9.140 9.140 8.958 0.182 RESID 31 (D): N 126.400 126.400 124.647 1.753 RESID 31 (D): HA 4.880 4.880 4.569 0.311 RESID 31 (D): C 174.500 174.500 175.016 -0.516 RESID 31 (D): CA 53.200 53.200 53.913 -0.712 RESID 31 (D): CB 39.200 39.200 39.966 -0.766 RESID 31 (D): H 9.140 9.140 8.898 0.242 RESID 32 (A): N 123.100 123.100 123.309 -0.209 RESID 32 (A): HA 4.690 4.690 4.793 -0.103 RESID 32 (A): CA 50.100 50.100 49.642 0.458 RESID 32 (A): CB 20.200 20.200 21.252 -1.052 RESID 32 (A): H 7.770 7.770 7.668 0.102 RESID 33 (P): HA 4.650 4.650 4.599 0.051 RESID 33 (P): C 178.100 178.100 177.500 0.600 RESID 33 (P): CA 62.000 62.000 62.658 -0.658 RESID 33 (P): CB 33.000 33.000 33.231 -0.231 RESID 34 (V): N 123.500 123.500 118.992 4.508 RESID 34 (V): HA 3.960 3.960 3.727 0.233 RESID 34 (V): C 177.500 177.500 177.446 0.054 RESID 34 (V): CA 66.000 66.000 66.407 -0.407 RESID 34 (V): CB 32.000 32.000 31.802 0.198 RESID 34 (V): H 8.570 8.570 8.635 -0.065 RESID 35 (D): N 116.200 116.200 119.125 -2.925 RESID 35 (D): HA 4.290 4.290 4.307 -0.017 RESID 35 (D): C 178.800 178.800 178.272 0.528 RESID 35 (D): CA 57.500 57.500 57.241 0.259 RESID 35 (D): CB 40.400 40.400 39.590 0.810 RESID 35 (D): H 8.520 8.520 8.556 -0.036 RESID 36 (E): N 120.100 120.100 121.551 -1.451 RESID 36 (E): HA 4.260 4.260 4.179 0.081 RESID 36 (E): C 179.000 179.000 178.891 0.109 RESID 36 (E): CA 58.400 58.400 58.964 -0.564 RESID 36 (E): CB 29.700 29.700 29.222 0.478 RESID 36 (E): H 7.360 7.360 7.993 -0.633 RESID 37 (V): N 121.800 121.800 119.759 2.041 RESID 37 (V): HA 3.370 3.370 3.584 -0.214 RESID 37 (V): C 177.100 177.100 177.909 -0.809 RESID 37 (V): CA 66.900 66.900 66.337 0.563 RESID 37 (V): CB 31.000 31.000 30.727 0.272 RESID 37 (V): H 7.680 7.680 7.917 -0.237 RESID 38 (W): N 119.800 119.800 120.685 -0.885 RESID 38 (W): HA 3.990 3.990 4.213 -0.223 RESID 38 (W): C 180.700 180.700 178.959 1.741 RESID 38 (W): CA 60.900 60.900 60.466 0.434 RESID 38 (W): CB 29.300 29.300 29.141 0.159 RESID 38 (W): H 9.160 9.160 8.305 0.855 RESID 39 (S): N 116.100 116.100 116.093 0.007 RESID 39 (S): HA 4.010 4.010 4.085 -0.075 RESID 39 (S): C 175.700 175.700 176.756 -1.056 RESID 39 (S): CA 62.700 62.700 61.423 1.277 RESID 39 (S): CB 62.700 62.700 62.993 -0.293 RESID 39 (S): H 8.230 8.230 8.059 0.171 RESID 40 (A): N 122.300 122.300 123.272 -0.972 RESID 40 (A): HA 4.020 4.020 4.164 -0.144 RESID 40 (A): C 176.700 176.700 178.887 -2.187 RESID 40 (A): CA 55.200 55.200 55.136 0.064 RESID 40 (A): CB 18.800 18.800 18.531 0.269 RESID 40 (A): H 7.770 7.770 8.227 -0.457 RESID 41 (C): N 109.400 109.400 113.890 -4.490 RESID 41 (C): HA 4.510 4.510 4.535 -0.025 RESID 41 (C): C 172.200 172.200 175.813 -3.613 RESID 41 (C): CA 61.100 61.100 60.643 0.457 RESID 41 (C): CB 29.800 29.800 27.449 2.351 RESID 41 (C): H 7.080 7.080 7.819 -0.739 RESID 42 (T): N 100.100 100.100 112.803 -12.703 RESID 42 (T): HA 4.240 4.240 4.178 0.062 RESID 42 (T): C 173.500 173.500 174.733 -1.233 RESID 42 (T): CA 62.200 62.200 61.490 0.710 RESID 42 (T): CB 71.800 71.800 69.552 2.248 RESID 42 (T): H 6.800 6.800 7.470 -0.670 RESID 43 (D): N 123.000 123.000 124.813 -1.813 RESID 43 (D): HA 5.080 5.080 4.778 0.302 RESID 43 (D): CA 50.600 50.600 52.454 -1.854 RESID 43 (D): CB 42.000 42.000 42.648 -0.648 RESID 43 (D): H 8.040 8.040 7.807 0.233 RESID 44 (P): HA 3.960 3.960 4.263 -0.302 RESID 44 (P): C 176.300 176.300 177.921 -1.621 RESID 44 (P): CA 65.900 65.900 65.019 0.881 RESID 44 (P): CB 32.700 32.700 32.229 0.471 RESID 45 (N): N 112.700 112.700 117.114 -4.414 RESID 45 (N): HA 4.520 4.520 4.484 0.036 RESID 45 (N): C 175.900 175.900 177.516 -1.616 RESID 45 (N): CA 55.100 55.100 56.531 -1.431 RESID 45 (N): CB 38.900 38.900 38.130 0.770 RESID 45 (N): H 8.160 8.160 8.511 -0.351 RESID 46 (R): N 117.700 117.700 118.858 -1.158 RESID 46 (R): HA 4.250 4.250 4.459 -0.209 RESID 46 (R): C 177.100 177.100 178.814 -1.714 RESID 46 (R): CA 58.400 58.400 58.634 -0.234 RESID 46 (R): CB 31.800 31.800 30.497 1.303 RESID 46 (R): H 7.940 7.940 8.096 -0.156 RESID 47 (I): N 120.100 120.100 119.655 0.445 RESID 47 (I): HA 3.420 3.420 4.022 -0.602 RESID 47 (I): C 177.400 177.400 176.857 0.543 RESID 47 (I): CA 64.400 64.400 62.695 1.705 RESID 47 (I): CB 39.500 39.500 37.543 1.957 RESID 47 (I): H 8.610 8.610 7.672 0.938 RESID 48 (N): N 112.100 112.100 116.379 -4.279 RESID 48 (N): HA 3.780 3.780 4.557 -0.777 RESID 48 (N): C 175.300 175.300 176.338 -1.038 RESID 48 (N): CA 54.400 54.400 54.470 -0.070 RESID 48 (N): CB 38.200 38.200 38.364 -0.164 RESID 48 (N): H 7.440 7.440 7.975 -0.535 RESID 49 (R): N 115.600 115.600 118.192 -2.592 RESID 49 (R): HA 4.120 4.120 4.265 -0.145 RESID 49 (R): C 174.700 174.700 175.872 -1.172 RESID 49 (R): CA 55.900 55.900 56.827 -0.926 RESID 49 (R): CB 29.900 29.900 29.155 0.745 RESID 49 (R): H 7.370 7.370 7.651 -0.281 RESID 50 (W): N 112.500 112.500 116.880 -4.380 RESID 50 (W): HA 4.860 4.860 4.786 0.074 RESID 50 (W): C 173.400 173.400 174.934 -1.534 RESID 50 (W): CA 55.800 55.800 57.323 -1.523 RESID 50 (W): CB 31.500 31.500 29.955 1.545 RESID 50 (W): H 6.860 6.860 7.327 -0.467 RESID 51 (F): N 126.400 126.400 119.483 6.917 RESID 51 (F): HA 4.690 4.690 4.670 0.020 RESID 51 (F): C 173.000 173.000 174.341 -1.341 RESID 51 (F): CA 55.000 55.000 55.648 -0.648 RESID 51 (F): CB 37.600 37.600 41.713 -4.113 RESID 51 (F): H 7.830 7.830 6.925 0.905 RESID 52 (I): N 126.800 126.800 121.508 5.292 RESID 52 (I): HA 3.760 3.760 3.995 -0.235 RESID 52 (I): C 172.600 172.600 174.886 -2.286 RESID 52 (I): CA 59.900 59.900 60.898 -0.998 RESID 52 (I): CB 41.600 41.600 37.946 3.654 RESID 52 (I): H 6.010 6.010 7.314 -1.304 RESID 53 (E): N 124.400 124.400 128.107 -3.707 RESID 53 (E): HA 3.850 3.850 4.407 -0.557 RESID 53 (E): CA 54.800 54.800 53.485 1.315 RESID 53 (E): CB 31.700 31.700 29.220 2.480 RESID 53 (E): H 8.280 8.280 8.499 -0.219 RESID 54 (P): HA 4.920 4.920 4.622 0.298 RESID 54 (P): C 175.500 175.500 176.048 -0.548 RESID 54 (P): CA 62.000 62.000 62.873 -0.873 RESID 54 (P): CB 31.800 31.800 31.585 0.215 RESID 55 (K): N 120.200 120.200 126.619 -6.419 RESID 55 (K): HA 4.780 4.780 4.238 0.542 RESID 55 (K): C 176.000 176.000 176.266 -0.266 RESID 55 (K): CA 54.200 54.200 56.758 -2.558 RESID 55 (K): CB 35.300 35.300 33.553 1.747 RESID 55 (K): H 8.370 8.370 8.399 -0.029 RESID 56 (G): N 109.400 109.400 111.374 -1.974 RESID 56 (G): C 171.400 171.400 173.483 -2.083 RESID 56 (G): CA 45.400 45.400 44.781 0.619 RESID 56 (G): H 8.640 8.640 7.825 0.815 RESID 57 (D): N 123.800 123.800 121.359 2.441 RESID 57 (D): HA 4.900 4.900 4.590 0.310 RESID 57 (D): C 175.600 175.600 177.596 -1.996 RESID 57 (D): CA 52.400 52.400 55.102 -2.701 RESID 57 (D): CB 40.700 40.700 41.456 -0.756 RESID 57 (D): H 7.790 7.790 8.668 -0.878 RESID 58 (L): N 122.800 122.800 114.936 7.864 RESID 58 (L): HA 4.270 4.270 3.992 0.278 RESID 58 (L): C 173.700 173.700 176.520 -2.820 RESID 58 (L): CA 54.500 54.500 56.091 -1.591 RESID 58 (L): CB 38.300 38.300 40.334 -2.034 RESID 58 (L): H 8.330 8.330 7.684 0.646 RESID 59 (R): N 121.800 121.800 118.431 3.369 RESID 59 (R): HA 4.710 4.710 4.576 0.134 RESID 59 (R): CA 54.100 54.100 53.615 0.485 RESID 59 (R): CB 31.800 31.800 31.529 0.271 RESID 59 (R): H 8.120 8.120 7.661 0.459 RESID 60 (E): N 122.800 122.800 121.976 0.824 RESID 60 (E): HA 3.870 3.870 4.149 -0.279 RESID 60 (E): C 177.200 177.200 177.064 0.136 RESID 60 (E): CA 60.000 60.000 57.513 2.487 RESID 60 (E): CB 30.200 30.200 28.861 1.339 RESID 60 (E): H 9.130 9.130 8.860 0.270 RESID 61 (G): N 117.100 117.100 114.808 2.292 RESID 61 (G): C 174.900 174.900 174.411 0.489 RESID 61 (G): CA 45.600 45.600 44.688 0.912 RESID 61 (G): H 8.710 8.710 8.420 0.290 RESID 62 (G): N 110.300 110.300 110.264 0.036 RESID 62 (G): C 174.200 174.200 172.634 1.566 RESID 62 (G): CA 43.400 43.400 44.222 -0.822 RESID 62 (G): H 8.760 8.760 7.875 0.884 RESID 63 (N): N 117.800 117.800 116.280 1.520 RESID 63 (N): HA 5.490 5.490 4.862 0.628 RESID 63 (N): C 171.400 171.400 173.723 -2.323 RESID 63 (N): CA 52.900 52.900 51.792 1.108 RESID 63 (N): CB 41.500 41.500 41.339 0.161 RESID 63 (N): H 8.890 8.890 8.325 0.565 RESID 64 (F): N 113.500 113.500 116.410 -2.910 RESID 64 (F): HA 5.500 5.500 5.577 -0.077 RESID 64 (F): C 173.200 173.200 173.862 -0.662 RESID 64 (F): CA 55.900 55.900 55.397 0.503 RESID 64 (F): CB 44.600 44.600 42.608 1.992 RESID 64 (F): H 8.700 8.700 7.992 0.708 RESID 65 (A): N 122.200 122.200 120.097 2.103 RESID 65 (A): HA 4.350 4.350 4.366 -0.016 RESID 65 (A): C 176.000 176.000 174.698 1.302 RESID 65 (A): CA 52.500 52.500 51.799 0.701 RESID 65 (A): CB 21.800 21.800 21.804 -0.004 RESID 65 (A): H 8.690 8.690 8.335 0.355 RESID 66 (L): N 123.800 123.800 121.877 1.923 RESID 66 (L): HA 4.520 4.520 4.771 -0.251 RESID 66 (L): C 175.800 175.800 176.638 -0.838 RESID 66 (L): CA 52.500 52.500 53.826 -1.326 RESID 66 (L): CB 42.400 42.400 44.383 -1.983 RESID 66 (L): H 8.350 8.350 8.343 0.007 RESID 67 (Q): N 127.400 127.400 121.194 6.206 RESID 67 (Q): HA 3.900 3.900 4.271 -0.371 RESID 67 (Q): C 176.600 176.600 177.350 -0.750 RESID 67 (Q): CA 57.800 57.800 57.670 0.129 RESID 67 (Q): CB 28.000 28.000 29.231 -1.231 RESID 67 (Q): H 8.590 8.590 8.602 -0.012 RESID 68 (G): N 114.800 114.800 107.462 7.338 RESID 68 (G): C 173.700 173.700 174.446 -0.746 RESID 68 (G): CA 45.700 45.700 45.142 0.558 RESID 68 (G): H 8.920 8.920 8.430 0.490 RESID 69 (N): N 124.000 124.000 117.895 6.105 RESID 69 (N): HA 4.600 4.600 4.826 -0.226 RESID 69 (N): C 173.300 173.300 174.020 -0.720 RESID 69 (N): CA 52.900 52.900 53.007 -0.107 RESID 69 (N): CB 41.600 41.600 39.688 1.912 RESID 69 (N): H 8.360 8.360 7.877 0.483 RESID 70 (A): N 127.200 127.200 120.673 6.527 RESID 70 (A): HA 4.170 4.170 4.467 -0.297 RESID 70 (A): C 174.500 174.500 174.739 -0.239 RESID 70 (A): CA 52.500 52.500 51.238 1.262 RESID 70 (A): CB 18.600 18.600 20.954 -2.354 RESID 70 (A): H 8.930 8.930 7.651 1.279 RESID 71 (S): N 111.000 111.000 112.623 -1.623 RESID 71 (S): HA 4.170 4.170 4.360 -0.190 RESID 71 (S): C 170.900 170.900 173.136 -2.236 RESID 71 (S): CA 56.300 56.300 56.475 -0.175 RESID 71 (S): CB 66.600 66.600 65.505 1.095 RESID 71 (S): H 7.980 7.980 7.877 0.103 RESID 72 (G): N 102.700 102.700 107.647 -4.947 RESID 72 (G): C 171.700 171.700 171.732 -0.032 RESID 72 (G): CA 46.200 46.200 44.885 1.315 RESID 72 (G): H 6.940 6.940 7.219 -0.279 RESID 73 (D): N 117.900 117.900 117.260 0.640 RESID 73 (D): HA 5.430 5.430 5.177 0.253 RESID 73 (D): C 176.100 176.100 175.193 0.907 RESID 73 (D): CA 52.700 52.700 53.010 -0.310 RESID 73 (D): CB 43.600 43.600 44.331 -0.731 RESID 73 (D): H 8.770 8.770 8.024 0.746 RESID 74 (I): N 120.200 120.200 119.818 0.382 RESID 74 (I): HA 4.530 4.530 4.290 0.240 RESID 74 (I): C 175.600 175.600 176.420 -0.820 RESID 74 (I): CA 61.700 61.700 60.654 1.046 RESID 74 (I): CB 36.700 36.700 36.830 -0.130 RESID 74 (I): H 8.060 8.060 8.082 -0.022 RESID 75 (L): N 130.400 130.400 128.033 2.367 RESID 75 (L): HA 4.330 4.330 4.270 0.060 RESID 75 (L): C 178.100 178.100 177.399 0.701 RESID 75 (L): CA 57.000 57.000 56.826 0.174 RESID 75 (L): CB 42.000 42.000 42.439 -0.439 RESID 75 (L): H 8.710 8.710 7.936 0.774 RESID 76 (R): N 115.700 115.700 118.154 -2.454 RESID 76 (R): HA 4.840 4.840 4.928 -0.088 RESID 76 (R): C 174.900 174.900 174.226 0.674 RESID 76 (R): CA 54.700 54.700 54.780 -0.080 RESID 76 (R): CB 33.900 33.900 33.623 0.277 RESID 76 (R): H 8.130 8.130 8.224 -0.094 RESID 77 (C): N 127.100 127.100 122.059 5.041 RESID 77 (C): HA 5.130 5.130 5.210 -0.080 RESID 77 (C): C 171.700 171.700 173.650 -1.950 RESID 77 (C): CA 54.600 54.600 57.413 -2.813 RESID 77 (C): CB 33.000 33.000 30.514 2.486 RESID 77 (C): H 10.630 10.630 9.224 1.406 RESID 78 (E): N 128.200 128.200 125.155 3.045 RESID 78 (E): HA 4.950 4.950 4.753 0.197 RESID 78 (E): CA 52.100 52.100 53.224 -1.123 RESID 78 (E): CB 30.500 30.500 31.739 -1.239 RESID 78 (E): H 9.460 9.460 9.048 0.412 RESID 79 (P): HA 2.780 2.780 3.062 -0.282 RESID 79 (P): CA 60.500 60.500 61.173 -0.673 RESID 79 (P): CB 31.600 31.600 30.809 0.791 RESID 80 (P): HA 2.250 2.250 3.563 -1.313 RESID 80 (P): C 171.400 171.400 176.029 -4.629 RESID 80 (P): CA 63.700 63.700 61.775 1.925 RESID 80 (P): CB 30.500 30.500 31.707 -1.207 RESID 81 (R): N 113.700 113.700 118.374 -4.674 RESID 81 (R): HA 4.700 4.700 4.390 0.310 RESID 81 (R): C 176.500 176.500 176.335 0.165 RESID 81 (R): CA 57.400 57.400 57.697 -0.297 RESID 81 (R): CB 34.200 34.200 31.213 2.987 RESID 81 (R): H 7.640 7.640 7.792 -0.152 RESID 82 (R): N 121.000 121.000 115.424 5.576 RESID 82 (R): HA 5.700 5.700 5.552 0.148 RESID 82 (R): C 172.700 172.700 174.101 -1.401 RESID 82 (R): CA 55.900 55.900 54.881 1.019 RESID 82 (R): CB 34.100 34.100 34.374 -0.274 RESID 82 (R): H 7.710 7.710 7.939 -0.229 RESID 83 (L): N 130.800 130.800 123.678 7.122 RESID 83 (L): HA 5.250 5.250 5.072 0.178 RESID 83 (L): C 174.000 174.000 174.393 -0.393 RESID 83 (L): CA 53.700 53.700 54.606 -0.906 RESID 83 (L): CB 47.100 47.100 45.424 1.676 RESID 83 (L): H 9.080 9.080 8.935 0.145 RESID 84 (T): N 124.200 124.200 123.244 0.956 RESID 84 (T): HA 5.340 5.340 5.094 0.246 RESID 84 (T): C 174.100 174.100 173.598 0.502 RESID 84 (T): CA 62.700 62.700 61.422 1.278 RESID 84 (T): CB 69.600 69.600 70.269 -0.669 RESID 84 (T): H 9.310 9.310 8.298 1.012 RESID 85 (I): N 121.600 121.600 120.784 0.816 RESID 85 (I): HA 5.630 5.630 5.135 0.495 RESID 85 (I): C 175.000 175.000 173.926 1.074 RESID 85 (I): CA 59.300 59.300 58.906 0.394 RESID 85 (I): CB 40.900 40.900 42.040 -1.140 RESID 85 (I): H 9.700 9.700 9.036 0.664 RESID 86 (S): N 117.900 117.900 116.712 1.188 RESID 86 (S): HA 5.270 5.270 5.159 0.111 RESID 86 (S): C 172.200 172.200 173.878 -1.678 RESID 86 (S): CA 57.600 57.600 57.475 0.125 RESID 86 (S): CB 65.700 65.700 65.210 0.490 RESID 86 (S): H 9.290 9.290 8.383 0.907 RESID 87 (W): N 120.000 120.000 124.647 -4.647 RESID 87 (W): HA 5.130 5.130 5.032 0.098 RESID 87 (W): C 175.500 175.500 174.495 1.005 RESID 87 (W): CA 57.900 57.900 56.822 1.079 RESID 87 (W): CB 31.500 31.500 31.601 -0.101 RESID 87 (W): H 7.790 7.790 8.498 -0.708 RESID 88 (V): N 132.200 132.200 129.220 2.980 RESID 88 (V): HA 4.460 4.460 4.901 -0.441 RESID 88 (V): C 175.100 175.100 174.388 0.712 RESID 88 (V): CA 62.000 62.000 61.447 0.553 RESID 88 (V): CB 32.500 32.500 31.679 0.821 RESID 88 (V): H 9.620 9.620 8.293 1.327 RESID 89 (Y): N 130.300 130.300 127.329 2.971 RESID 89 (Y): HA 4.440 4.440 4.813 -0.373 RESID 89 (Y): C 173.900 173.900 173.976 -0.076 RESID 89 (Y): CA 56.800 56.800 56.403 0.397 RESID 89 (Y): CB 42.100 42.100 42.468 -0.368 RESID 89 (Y): H 9.670 9.670 7.992 1.678 RESID 90 (E): N 127.100 127.100 121.350 5.750 RESID 90 (E): HA 3.940 3.940 4.170 -0.230 RESID 90 (E): C 176.700 176.700 177.210 -0.510 RESID 90 (E): CA 58.300 58.300 56.341 1.959 RESID 90 (E): CB 29.200 29.200 29.657 -0.457 RESID 90 (E): H 8.080 8.080 7.884 0.196 RESID 91 (G): N 113.100 113.100 110.759 2.341 RESID 91 (G): C 173.900 173.900 174.123 -0.223 RESID 91 (G): CA 45.200 45.200 46.133 -0.933 RESID 91 (G): H 8.850 8.850 8.825 0.025 RESID 92 (K): N 120.100 120.100 123.584 -3.484 RESID 92 (K): HA 4.990 4.990 4.965 0.025 RESID 92 (K): CA 52.500 52.500 52.689 -0.189 RESID 92 (K): CB 33.200 33.200 32.402 0.798 RESID 92 (K): H 8.270 8.270 7.728 0.542 RESID 93 (P): HA 4.620 4.620 4.250 0.370 RESID 93 (P): C 176.700 176.700 176.587 0.113 RESID 93 (P): CA 62.400 62.400 65.054 -2.654 RESID 93 (P): CB 31.400 31.400 32.281 -0.881 RESID 94 (D): N 124.500 124.500 115.353 9.147 RESID 94 (D): HA 4.860 4.860 5.411 -0.551 RESID 94 (D): C 177.100 177.100 175.575 1.525 RESID 94 (D): CA 55.900 55.900 52.172 3.728 RESID 94 (D): CB 40.500 40.500 44.477 -3.977 RESID 94 (D): H 8.850 8.850 7.990 0.860 RESID 95 (S): N 118.600 118.600 113.049 5.551 RESID 95 (S): HA 5.280 5.280 4.919 0.361 RESID 95 (S): C 173.700 173.700 172.227 1.473 RESID 95 (S): CA 57.900 57.900 57.734 0.166 RESID 95 (S): CB 65.600 65.600 67.233 -1.633 RESID 95 (S): H 9.260 9.260 8.376 0.884 RESID 96 (E): N 124.100 124.100 121.882 2.218 RESID 96 (E): HA 5.180 5.180 5.061 0.119 RESID 96 (E): C 172.400 172.400 174.720 -2.320 RESID 96 (E): CA 57.200 57.200 55.041 2.159 RESID 96 (E): CB 36.100 36.100 32.930 3.170 RESID 96 (E): H 8.620 8.620 8.359 0.261 RESID 97 (V): N 128.100 128.100 125.836 2.264 RESID 97 (V): HA 4.770 4.770 4.533 0.237 RESID 97 (V): C 173.100 173.100 174.142 -1.042 RESID 97 (V): CA 60.100 60.100 60.557 -0.457 RESID 97 (V): CB 34.200 34.200 34.406 -0.206 RESID 97 (V): H 9.180 9.180 8.618 0.562 RESID 98 (E): N 126.200 126.200 124.748 1.452 RESID 98 (E): HA 5.580 5.580 4.912 0.668 RESID 98 (E): C 172.100 172.100 173.886 -1.786 RESID 98 (E): CA 54.200 54.200 54.776 -0.576 RESID 98 (E): CB 35.200 35.200 34.046 1.154 RESID 98 (E): H 9.300 9.300 8.559 0.741 RESID 99 (L): N 128.600 128.600 127.337 1.263 RESID 99 (L): HA 5.080 5.080 4.587 0.493 RESID 99 (L): C 175.100 175.100 174.511 0.589 RESID 99 (L): CA 52.700 52.700 53.693 -0.993 RESID 99 (L): CB 46.400 46.400 43.655 2.745 RESID 99 (L): H 9.330 9.330 8.724 0.606 RESID 100 (R): N 124.700 124.700 128.048 -3.348 RESID 100 (R): HA 5.390 5.390 4.978 0.412 RESID 100 (R): C 175.400 175.400 174.121 1.279 RESID 100 (R): CA 54.600 54.600 54.997 -0.397 RESID 100 (R): CB 34.100 34.100 33.659 0.441 RESID 100 (R): H 9.430 9.430 8.602 0.828 RESID 101 (L): N 122.900 122.900 128.216 -5.316 RESID 101 (L): HA 5.620 5.620 5.652 -0.032 RESID 101 (L): C 177.100 177.100 174.950 2.150 RESID 101 (L): CA 53.000 53.000 54.030 -1.030 RESID 101 (L): CB 44.900 44.900 45.925 -1.025 RESID 101 (L): H 9.120 9.120 8.993 0.127 RESID 102 (S): N 113.800 113.800 117.030 -3.230 RESID 102 (S): HA 4.690 4.690 4.843 -0.153 RESID 102 (S): C 172.700 172.700 172.844 -0.144 RESID 102 (S): CA 57.000 57.000 57.499 -0.499 RESID 102 (S): CB 65.700 65.700 66.717 -1.017 RESID 102 (S): H 8.770 8.770 8.425 0.345 RESID 103 (E): N 123.400 123.400 122.719 0.681 RESID 103 (E): HA 4.440 4.440 4.351 0.089 RESID 103 (E): C 176.600 176.600 176.325 0.275 RESID 103 (E): CA 57.500 57.500 57.591 -0.091 RESID 103 (E): CB 30.200 30.200 30.178 0.022 RESID 103 (E): H 9.200 9.200 8.696 0.504 RESID 104 (E): N 126.500 126.500 123.566 2.934 RESID 104 (E): HA 4.450 4.450 4.479 -0.029 RESID 104 (E): C 175.600 175.600 176.684 -1.084 RESID 104 (E): CA 55.700 55.700 55.714 -0.014 RESID 104 (E): CB 31.300 31.300 30.166 1.134 RESID 104 (E): H 8.110 8.110 8.041 0.069 RESID 105 (G): N 118.000 118.000 118.200 -0.200 RESID 105 (G): C 174.700 174.700 174.461 0.239 RESID 105 (G): CA 47.100 47.100 46.893 0.207 RESID 105 (G): H 9.030 9.030 8.750 0.280 RESID 106 (D): N 126.200 126.200 125.215 0.985 RESID 106 (D): HA 4.750 4.750 4.784 -0.034 RESID 106 (D): C 175.600 175.600 176.393 -0.793 RESID 106 (D): CA 54.300 54.300 53.272 1.028 RESID 106 (D): CB 40.800 40.800 41.837 -1.037 RESID 106 (D): H 8.800 8.800 8.433 0.367 RESID 107 (G): N 109.500 109.500 107.917 1.583 RESID 107 (G): C 174.400 174.400 173.384 1.016 RESID 107 (G): CA 44.800 44.800 44.712 0.089 RESID 107 (G): H 8.040 8.040 7.863 0.177 RESID 108 (T): N 120.400 120.400 115.664 4.736 RESID 108 (T): HA 4.970 4.970 4.875 0.095 RESID 108 (T): C 173.000 173.000 172.908 0.092 RESID 108 (T): CA 63.500 63.500 62.725 0.775 RESID 108 (T): CB 73.000 73.000 72.269 0.730 RESID 108 (T): H 9.010 9.010 8.351 0.659 RESID 109 (L): N 129.000 129.000 129.163 -0.163 RESID 109 (L): HA 4.790 4.790 5.254 -0.464 RESID 109 (L): C 173.500 173.500 174.438 -0.938 RESID 109 (L): CA 54.300 54.300 53.972 0.328 RESID 109 (L): CB 42.900 42.900 43.931 -1.031 RESID 109 (L): H 9.410 9.410 8.936 0.474 RESID 110 (L): N 132.200 132.200 129.026 3.174 RESID 110 (L): HA 4.820 4.820 5.383 -0.563 RESID 110 (L): C 174.100 174.100 174.871 -0.771 RESID 110 (L): CA 54.900 54.900 53.502 1.397 RESID 110 (L): CB 45.300 45.300 44.717 0.583 RESID 110 (L): H 9.430 9.430 8.890 0.540 RESID 111 (E): N 125.800 125.800 126.818 -1.018 RESID 111 (E): HA 5.530 5.530 4.908 0.622 RESID 111 (E): C 173.500 173.500 174.971 -1.471 RESID 111 (E): CA 54.500 54.500 54.837 -0.337 RESID 111 (E): CB 33.100 33.100 31.088 2.012 RESID 111 (E): H 8.970 8.970 8.954 0.016 RESID 112 (L): N 127.300 127.300 128.629 -1.329 RESID 112 (L): HA 5.030 5.030 4.937 0.093 RESID 112 (L): C 173.700 173.700 174.762 -1.062 RESID 112 (L): CA 53.200 53.200 53.718 -0.517 RESID 112 (L): CB 45.400 45.400 43.599 1.801 RESID 112 (L): H 8.950 8.950 8.730 0.220 RESID 113 (E): N 127.900 127.900 129.286 -1.386 RESID 113 (E): HA 5.750 5.750 5.104 0.646 RESID 113 (E): C 174.200 174.200 174.865 -0.665 RESID 113 (E): CA 52.900 52.900 54.180 -1.280 RESID 113 (E): CB 33.300 33.300 31.143 2.157 RESID 113 (E): H 9.350 9.350 8.494 0.856 RESID 114 (H): N 128.200 128.200 127.804 0.396 RESID 114 (H): HA 5.240 5.240 4.617 0.623 RESID 114 (H): C 173.900 173.900 172.864 1.036 RESID 114 (H): CA 54.300 54.300 54.520 -0.220 RESID 114 (H): CB 34.600 34.600 32.370 2.231 RESID 114 (H): H 8.770 8.770 8.123 0.647 RESID 115 (A): N 128.600 128.600 130.315 -1.715 RESID 115 (A): HA 5.150 5.150 5.572 -0.422 RESID 115 (A): C 175.400 175.400 175.607 -0.207 RESID 115 (A): CA 50.100 50.100 50.292 -0.192 RESID 115 (A): CB 22.500 22.500 21.988 0.513 RESID 115 (A): H 9.360 9.360 8.577 0.783 RESID 116 (T): N 115.800 115.800 117.611 -1.811 RESID 116 (T): HA 4.960 4.960 4.874 0.086 RESID 116 (T): C 172.200 172.200 174.889 -2.689 RESID 116 (T): CA 58.800 58.800 59.685 -0.886 RESID 116 (T): CB 69.200 69.200 70.695 -1.495 RESID 116 (T): H 8.760 8.760 8.199 0.561 RESID 117 (T): N 116.000 116.000 115.869 0.131 RESID 117 (T): HA 4.390 4.390 4.451 -0.061 RESID 117 (T): C 174.400 174.400 174.795 -0.395 RESID 117 (T): CA 62.900 62.900 62.029 0.872 RESID 117 (T): CB 68.800 68.800 69.092 -0.292 RESID 117 (T): H 8.460 8.460 8.790 -0.330 RESID 118 (S): N 116.400 116.400 117.455 -1.055 RESID 118 (S): HA 4.890 4.890 4.611 0.279 RESID 118 (S): C 174.700 174.700 174.759 -0.059 RESID 118 (S): CA 55.400 55.400 56.415 -1.015 RESID 118 (S): CB 63.000 63.000 64.520 -1.520 RESID 118 (S): H 7.730 7.730 7.581 0.149 RESID 119 (E): N 130.300 130.300 128.949 1.351 RESID 119 (E): HA 3.940 3.940 3.909 0.031 RESID 119 (E): C 178.400 178.400 177.967 0.433 RESID 119 (E): CA 59.900 59.900 59.919 -0.019 RESID 119 (E): CB 29.700 29.700 29.578 0.122 RESID 119 (E): H 9.000 9.000 9.167 -0.167 RESID 120 (Q): N 117.300 117.300 118.826 -1.526 RESID 120 (Q): HA 4.120 4.120 4.062 0.058 RESID 120 (Q): C 177.900 177.900 178.096 -0.196 RESID 120 (Q): CA 58.400 58.400 58.659 -0.259 RESID 120 (Q): CB 28.000 28.000 28.366 -0.366 RESID 120 (Q): H 8.410 8.410 8.432 -0.022 RESID 121 (M): N 118.300 118.300 119.713 -1.413 RESID 121 (M): HA 4.240 4.240 4.209 0.031 RESID 121 (M): C 176.400 176.400 178.392 -1.992 RESID 121 (M): CA 57.300 57.300 58.450 -1.150 RESID 121 (M): CB 32.400 32.400 32.447 -0.047 RESID 121 (M): H 7.640 7.640 7.820 -0.180 RESID 122 (L): N 118.700 118.700 119.677 -0.977 RESID 122 (L): HA 3.630 3.630 3.815 -0.185 RESID 122 (L): C 177.100 177.100 179.073 -1.973 RESID 122 (L): CA 58.300 58.300 57.811 0.489 RESID 122 (L): CB 41.900 41.900 41.611 0.289 RESID 122 (L): H 7.470 7.470 7.834 -0.364 RESID 123 (V): N 114.600 114.600 118.324 -3.724 RESID 123 (V): HA 3.360 3.360 3.580 -0.220 RESID 123 (V): C 176.700 176.700 178.059 -1.359 RESID 123 (V): CA 66.600 66.600 66.065 0.535 RESID 123 (V): CB 31.800 31.800 30.744 1.056 RESID 123 (V): H 7.040 7.040 7.525 -0.485 RESID 124 (E): N 116.700 116.700 120.605 -3.905 RESID 124 (E): HA 3.900 3.900 3.884 0.016 RESID 124 (E): C 180.700 180.700 178.810 1.890 RESID 124 (E): CA 59.300 59.300 60.121 -0.821 RESID 124 (E): CB 29.900 29.900 29.751 0.149 RESID 124 (E): H 7.200 7.200 8.178 -0.978 RESID 125 (V): N 114.700 114.700 115.107 -0.407 RESID 125 (V): HA 3.930 3.930 3.764 0.166 RESID 125 (V): C 177.900 177.900 177.989 -0.089 RESID 125 (V): CA 63.800 63.800 65.076 -1.276 RESID 125 (V): CB 30.400 30.400 30.566 -0.166 RESID 125 (V): H 8.620 8.620 7.814 0.806 RESID 126 (G): N 112.200 112.200 108.326 3.874 RESID 126 (G): C 174.800 174.800 175.336 -0.536 RESID 126 (G): CA 47.200 47.200 46.347 0.853 RESID 126 (G): H 7.750 7.750 7.547 0.203 RESID 127 (V): N 119.100 119.100 122.792 -3.692 RESID 127 (V): HA 3.510 3.510 3.776 -0.266 RESID 127 (V): C 179.100 179.100 177.938 1.162 RESID 127 (V): CA 67.400 67.400 65.767 1.633 RESID 127 (V): CB 32.500 32.500 31.717 0.783 RESID 127 (V): H 7.680 7.680 7.528 0.152 RESID 128 (G): N 106.300 106.300 107.474 -1.174 RESID 128 (G): C 177.900 177.900 175.812 2.088 RESID 128 (G): CA 47.300 47.300 47.370 -0.070 RESID 128 (G): H 8.210 8.210 8.332 -0.122 RESID 129 (W): N 122.500 122.500 121.353 1.147 RESID 129 (W): HA 4.890 4.890 4.321 0.569 RESID 129 (W): C 179.100 179.100 178.271 0.829 RESID 129 (W): CA 59.800 59.800 60.026 -0.226 RESID 129 (W): CB 30.100 30.100 29.461 0.639 RESID 129 (W): H 8.880 8.880 7.562 1.318 RESID 130 (E): N 119.000 119.000 119.985 -0.985 RESID 130 (E): HA 4.020 4.020 4.102 -0.082 RESID 130 (E): C 179.300 179.300 179.294 0.006 RESID 130 (E): CA 62.900 62.900 59.354 3.546 RESID 130 (E): CB 30.600 30.600 29.582 1.018 RESID 130 (E): H 8.210 8.210 7.775 0.435 RESID 131 (M): N 117.100 117.100 118.157 -1.057 RESID 131 (M): HA 4.330 4.330 4.083 0.247 RESID 131 (M): C 178.500 178.500 178.311 0.189 RESID 131 (M): CA 57.700 57.700 58.738 -1.038 RESID 131 (M): CB 30.600 30.600 32.613 -2.013 RESID 131 (M): H 8.210 8.210 8.203 0.007 RESID 132 (A): N 121.400 121.400 124.127 -2.727 RESID 132 (A): HA 4.720 4.720 4.584 0.136 RESID 132 (A): C 180.900 180.900 179.893 1.007 RESID 132 (A): CA 55.700 55.700 55.357 0.343 RESID 132 (A): CB 18.200 18.200 18.758 -0.558 RESID 132 (A): H 7.910 7.910 7.797 0.113 RESID 133 (L): N 117.200 117.200 118.192 -0.992 RESID 133 (L): HA 4.150 4.150 3.853 0.297 RESID 133 (L): C 180.300 180.300 179.047 1.253 RESID 133 (L): CA 57.300 57.300 57.747 -0.447 RESID 133 (L): CB 40.600 40.600 40.446 0.154 RESID 133 (L): H 9.190 9.190 8.737 0.453 RESID 134 (D): N 122.600 122.600 119.587 3.013 RESID 134 (D): HA 4.580 4.580 4.269 0.311 RESID 134 (D): C 179.900 179.900 178.596 1.304 RESID 134 (D): CA 57.800 57.800 57.430 0.370 RESID 134 (D): CB 39.800 39.800 40.882 -1.081 RESID 134 (D): H 7.930 7.930 7.830 0.100 RESID 135 (F): N 119.300 119.300 117.522 1.778 RESID 135 (F): HA 4.580 4.580 4.323 0.257 RESID 135 (F): C 178.000 178.000 177.745 0.255 RESID 135 (F): CA 61.700 61.700 60.519 1.181 RESID 135 (F): CB 39.400 39.400 38.762 0.638 RESID 135 (F): H 7.690 7.690 7.463 0.227 RESID 136 (L): N 124.400 124.400 119.724 4.676 RESID 136 (L): HA 3.200 3.200 3.924 -0.724 RESID 136 (L): C 178.800 178.800 178.391 0.409 RESID 136 (L): CA 58.400 58.400 56.568 1.832 RESID 136 (L): CB 38.800 38.800 40.717 -1.917 RESID 136 (L): H 7.930 7.930 8.304 -0.374 RESID 137 (G): N 104.200 104.200 106.762 -2.562 RESID 137 (G): C 176.100 176.100 175.791 0.309 RESID 137 (G): CA 47.900 47.900 47.138 0.762 RESID 137 (G): H 8.340 8.340 7.401 0.939 RESID 138 (M): N 119.300 119.300 118.837 0.463 RESID 138 (M): HA 4.090 4.090 4.644 -0.554 RESID 138 (M): C 177.700 177.700 177.385 0.315 RESID 138 (M): CA 59.400 59.400 57.813 1.587 RESID 138 (M): CB 34.500 34.500 32.586 1.914 RESID 138 (M): H 7.550 7.550 7.684 -0.134 RESID 139 (F): N 120.400 120.400 121.518 -1.118 RESID 139 (F): HA 4.380 4.380 4.243 0.137 RESID 139 (F): C 179.100 179.100 176.722 2.378 RESID 139 (F): CA 60.800 60.800 61.653 -0.853 RESID 139 (F): CB 39.200 39.200 39.300 -0.100 RESID 139 (F): H 8.600 8.600 8.031 0.569 RESID 140 (I): N 121.300 121.300 116.126 5.174 RESID 140 (I): HA 3.420 3.420 3.807 -0.387 RESID 140 (I): C 177.500 177.500 176.373 1.127 RESID 140 (I): CA 63.100 63.100 63.684 -0.584 RESID 140 (I): CB 37.100 37.100 38.825 -1.725 RESID 140 (I): H 8.780 8.780 7.720 1.060 RESID 141 (R): N 116.500 116.500 119.903 -3.403 RESID 141 (R): HA 4.220 4.220 4.550 -0.330 RESID 141 (R): C 176.700 176.700 175.165 1.535 RESID 141 (R): CA 57.500 57.500 55.292 2.208 RESID 141 (R): CB 31.500 31.500 31.169 0.331 RESID 141 (R): H 7.730 7.730 7.850 -0.120 RESID 142 (G): N 106.800 106.800 110.434 -3.634 RESID 142 (G): C 174.900 174.900 172.740 2.160 RESID 142 (G): CA 45.700 45.700 45.618 0.082 RESID 142 (G): H 7.570 7.570 8.576 -1.006 RESID 143 (D): N 119.400 119.400 119.414 -0.014 RESID 143 (D): HA 4.780 4.780 4.240 0.540 RESID 143 (D): C 175.400 175.400 174.533 0.867 RESID 143 (D): CA 54.200 54.200 54.988 -0.788 RESID 143 (D): CB 42.100 42.100 40.477 1.623 RESID 143 (D): H 8.290 8.290 8.220 0.070 RESID 144 (L): N 121.300 121.300 124.120 -2.820 RESID 144 (L): HA 4.810 4.810 4.681 0.129 RESID 144 (L): CA 52.800 52.800 52.639 0.161 RESID 144 (L): CB 42.500 42.500 43.505 -1.005 RESID 144 (L): H 8.010 8.010 8.422 -0.412 RESID 145 (P): HA 4.480 4.480 4.721 -0.241 RESID 145 (P): C 177.600 177.600 177.007 0.593 RESID 145 (P): CA 63.500 63.500 62.612 0.888 RESID 145 (P): CB 32.200 32.200 32.274 -0.074 RESID 146 (G): N 108.900 108.900 113.545 -4.645 RESID 146 (G): C 174.300 174.300 173.951 0.349 RESID 146 (G): CA 45.100 45.100 44.952 0.148 RESID 146 (G): H 8.530 8.530 8.615 -0.085 RESID 147 (G): N 108.800 108.800 110.760 -1.960 RESID 147 (G): CA 44.500 44.500 44.609 -0.109 RESID 147 (G): H 8.080 8.080 8.300 -0.220 RESID 148 (P): HA 4.440 4.440 4.323 0.117 RESID 148 (P): C 176.800 176.800 176.360 0.440 RESID 148 (P): CA 63.000 63.000 63.361 -0.360 RESID 148 (P): CB 32.100 32.100 31.740 0.360 RESID 149 (V): N 121.400 121.400 122.428 -1.028 RESID 149 (V): HA 4.390 4.390 4.340 0.050 RESID 149 (V): CA 59.800 59.800 60.427 -0.627 RESID 149 (V): CB 32.600 32.600 31.172 1.428 RESID 149 (V): H 8.220 8.220 7.859 0.361 RESID 150 (P): HA 4.380 4.380 4.267 0.113 RESID 150 (P): C 177.200 177.200 177.119 0.081 RESID 150 (P): CA 63.300 63.300 65.053 -1.753 RESID 150 (P): CB 32.100 32.100 32.227 -0.127 RESID 151 (E): N 120.700 120.700 115.648 5.052 RESID 151 (E): HA 4.170 4.170 4.436 -0.266 RESID 151 (E): CA 57.400 57.400 55.661 1.739 RESID 151 (E): CB 29.900 29.900 29.768 0.132 RESID 151 (E): H 8.620 8.620 8.360 0.260 RESID 152 (D): N 119.900 119.900 121.093 -1.193 RESID 152 (D): HA 4.570 4.570 4.893 -0.323 RESID 152 (D): C 176.000 176.000 175.447 0.553 RESID 152 (D): CA 54.200 54.200 54.916 -0.716 RESID 152 (D): CB 41.000 41.000 39.599 1.401 RESID 152 (D): H 8.250 8.250 8.366 -0.116 RESID 153 (A): N 124.000 124.000 123.147 0.853 RESID 153 (A): HA 4.270 4.270 4.511 -0.241 RESID 153 (A): C 177.400 177.400 176.007 1.393 RESID 153 (A): CA 52.700 52.700 51.590 1.110 RESID 153 (A): CB 19.200 19.200 19.982 -0.782 RESID 153 (A): H 8.040 8.040 8.047 -0.007 RESID 154 (A): N 122.600 122.600 121.185 1.415 RESID 154 (A): HA 4.260 4.260 4.029 0.231 RESID 154 (A): C 177.900 177.900 177.185 0.715 RESID 154 (A): CA 52.600 52.600 52.600 0.000 RESID 154 (A): CB 19.300 19.300 17.484 1.816 RESID 154 (A): H 8.190 8.190 8.061 0.129 RESID 155 (E): N 119.400 119.400 121.739 -2.339 RESID 155 (E): HA 4.220 4.220 4.309 -0.089 RESID 155 (E): C 176.200 176.200 176.627 -0.427 RESID 155 (E): CA 56.500 56.500 55.996 0.504 RESID 155 (E): CB 30.300 30.300 28.531 1.769 RESID 155 (E): H 8.190 8.190 8.657 -0.467 RESID 156 (E): N 121.000 121.000 125.226 -4.226 RESID 156 (E): HA 4.240 4.240 3.895 0.345 RESID 156 (E): C 175.800 175.800 177.279 -1.479 RESID 156 (E): CA 56.300 56.300 59.011 -2.711 RESID 156 (E): CB 30.300 30.300 29.596 0.704 RESID 156 (E): H 8.230 8.230 7.976 0.254 RESID 157 (F): N 121.400 121.400 117.606 3.794 RESID 157 (F): HA 4.590 4.590 4.583 0.007 RESID 157 (F): C 175.100 175.100 176.296 -1.196 RESID 157 (F): CA 57.700 57.700 58.503 -0.803 RESID 157 (F): CB 39.900 39.900 39.552 0.348 RESID 157 (F): H 8.240 8.240 8.001 0.239 RESID 158 (E): N 124.400 124.400 120.621 3.779 RESID 158 (E): HA 4.600 4.600 4.525 0.075 RESID 158 (E): CA 53.700 53.700 54.545 -0.845 RESID 158 (E): CB 30.400 30.400 29.602 0.798 RESID 158 (E): H 8.130 8.130 8.257 -0.127 RESID 159 (P): HA 4.460 4.460 4.458 0.002 RESID 159 (P): C 176.200 176.200 175.941 0.259 RESID 159 (P): CA 62.800 62.800 63.135 -0.335 RESID 159 (P): CB 32.300 32.300 31.393 0.907 RESID 160 (S): N 118.600 118.600 120.668 -2.068 RESID 160 (S): HA 4.780 4.780 4.878 -0.098 RESID 160 (S): CA 56.200 56.200 55.086 1.114 RESID 160 (S): CB 63.200 63.200 63.193 0.007 RESID 160 (S): H 8.290 8.290 7.981 0.309 RESID 161 (P): HA 4.350 4.350 4.081 0.269 RESID 161 (P): C 179.400 179.400 178.794 0.606 RESID 161 (P): CA 65.500 65.500 65.734 -0.234 RESID 161 (P): CB 31.700 31.700 31.927 -0.227 RESID 162 (E): N 118.300 118.300 116.279 2.021 RESID 162 (E): HA 4.160 4.160 4.051 0.109 RESID 162 (E): C 178.300 178.300 178.503 -0.203 RESID 162 (E): CA 59.300 59.300 59.318 -0.018 RESID 162 (E): CB 29.400 29.400 29.367 0.033 RESID 162 (E): H 8.540 8.540 8.465 0.075 RESID 163 (M): N 119.400 119.400 120.202 -0.802 RESID 163 (M): HA 4.260 4.260 4.286 -0.026 RESID 163 (M): C 179.200 179.200 178.226 0.974 RESID 163 (M): CA 58.200 58.200 57.627 0.573 RESID 163 (M): CB 32.500 32.500 32.114 0.386 RESID 163 (M): H 7.830 7.830 7.683 0.147 RESID 164 (M): N 119.300 119.300 119.388 -0.088 RESID 164 (M): HA 4.260 4.260 4.121 0.139 RESID 164 (M): C 178.600 178.600 178.758 -0.158 RESID 164 (M): CA 58.200 58.200 58.833 -0.633 RESID 164 (M): CB 31.900 31.900 31.774 0.126 RESID 164 (M): H 8.320 8.320 8.320 0.000 RESID 165 (R): N 121.200 121.200 119.760 1.440 RESID 165 (R): HA 4.160 4.160 4.044 0.116 RESID 165 (R): C 178.800 178.800 178.401 0.399 RESID 165 (R): CA 59.400 59.400 59.409 -0.009 RESID 165 (R): CB 29.900 29.900 30.067 -0.167 RESID 165 (R): H 8.020 8.020 7.517 0.503 RESID 166 (I): N 120.500 120.500 119.786 0.714 RESID 166 (I): HA 3.920 3.920 3.583 0.337 RESID 166 (I): C 178.500 178.500 177.952 0.548 RESID 166 (I): CA 64.500 64.500 65.543 -1.044 RESID 166 (I): CB 37.900 37.900 37.737 0.163 RESID 166 (I): H 8.110 8.110 8.294 -0.184 RESID 167 (S): N 116.300 116.300 114.090 2.210 RESID 167 (S): HA 4.240 4.240 4.216 0.024 RESID 167 (S): C 177.300 177.300 176.964 0.336 RESID 167 (S): CA 62.500 62.500 61.153 1.347 RESID 167 (S): CB 62.800 62.800 62.721 0.079 RESID 167 (S): H 8.290 8.290 8.213 0.077 RESID 168 (Q): N 123.300 123.300 120.898 2.402 RESID 168 (Q): HA 4.110 4.110 4.233 -0.123 RESID 168 (Q): C 178.600 178.600 178.040 0.560 RESID 168 (Q): CA 59.200 59.200 58.169 1.031 RESID 168 (Q): CB 28.000 28.000 28.098 -0.098 RESID 168 (Q): H 8.080 8.080 7.675 0.405 RESID 169 (E): N 121.200 121.200 120.665 0.535 RESID 169 (E): HA 4.090 4.090 4.036 0.054 RESID 169 (E): C 180.500 180.500 179.126 1.374 RESID 169 (E): CA 59.500 59.500 59.275 0.225 RESID 169 (E): CB 29.700 29.700 29.214 0.486 RESID 169 (E): H 8.380 8.380 8.463 -0.083 RESID 170 (R): N 120.800 120.800 119.253 1.547 RESID 170 (R): HA 4.010 4.010 4.190 -0.180 RESID 170 (R): C 178.100 178.100 179.042 -0.942 RESID 170 (R): CA 59.900 59.900 58.588 1.312 RESID 170 (R): CB 30.600 30.600 29.742 0.858 RESID 170 (R): H 8.670 8.670 8.087 0.583 RESID 171 (G): N 108.200 108.200 107.066 1.134 RESID 171 (G): C 176.600 176.600 176.862 -0.262 RESID 171 (G): CA 47.800 47.800 47.233 0.566 RESID 171 (G): H 8.550 8.550 8.055 0.495 RESID 172 (E): N 121.900 121.900 122.137 -0.237 RESID 172 (E): HA 4.110 4.110 4.081 0.029 RESID 172 (E): C 179.300 179.300 179.020 0.280 RESID 172 (E): CA 59.300 59.300 59.134 0.166 RESID 172 (E): CB 29.300 29.300 29.270 0.030 RESID 172 (E): H 8.190 8.190 8.198 -0.008 RESID 173 (A): N 123.500 123.500 121.796 1.704 RESID 173 (A): HA 4.150 4.150 4.082 0.068 RESID 173 (A): C 181.500 181.500 179.805 1.695 RESID 173 (A): CA 55.000 55.000 54.674 0.326 RESID 173 (A): CB 17.100 17.100 18.171 -1.071 RESID 173 (A): H 7.800 7.800 7.680 0.120 RESID 174 (W): N 118.100 118.100 118.384 -0.284 RESID 174 (W): HA 4.540 4.540 4.285 0.255 RESID 174 (W): C 178.500 178.500 178.206 0.294 RESID 174 (W): CA 60.600 60.600 60.027 0.573 RESID 174 (W): CB 30.800 30.800 29.421 1.379 RESID 174 (W): H 8.400 8.400 8.294 0.106 RESID 175 (A): N 121.700 121.700 121.400 0.300 RESID 175 (A): HA 3.920 3.920 4.128 -0.208 RESID 175 (A): C 179.600 179.600 179.306 0.294 RESID 175 (A): CA 55.600 55.600 54.952 0.648 RESID 175 (A): CB 17.900 17.900 17.999 -0.099 RESID 175 (A): H 8.800 8.800 8.073 0.727 RESID 176 (A): N 119.000 119.000 120.838 -1.838 RESID 176 (A): HA 4.190 4.190 4.049 0.141 RESID 176 (A): C 180.300 180.300 179.583 0.717 RESID 176 (A): CA 54.800 54.800 54.760 0.040 RESID 176 (A): CB 17.900 17.900 18.608 -0.708 RESID 176 (A): H 7.860 7.860 7.700 0.160 RESID 177 (L): N 118.500 118.500 118.698 -0.198 RESID 177 (L): HA 4.210 4.210 4.076 0.134 RESID 177 (L): C 179.400 179.400 179.070 0.330 RESID 177 (L): CA 57.600 57.600 57.449 0.151 RESID 177 (L): CB 42.700 42.700 42.096 0.604 RESID 177 (L): H 7.460 7.460 7.754 -0.294 RESID 178 (V): N 118.500 118.500 116.894 1.606 RESID 178 (V): HA 3.660 3.660 3.759 -0.099 RESID 178 (V): C 177.600 177.600 176.907 0.693 RESID 178 (V): CA 66.000 66.000 64.742 1.258 RESID 178 (V): CB 32.400 32.400 32.180 0.220 RESID 178 (V): H 8.640 8.640 7.929 0.711 RESID 179 (H): N 116.000 116.000 116.340 -0.340 RESID 179 (H): HA 4.780 4.780 4.631 0.149 RESID 179 (H): C 175.300 175.300 175.285 0.015 RESID 179 (H): CA 56.200 56.200 57.097 -0.897 RESID 179 (H): CB 28.500 28.500 30.464 -1.964 RESID 179 (H): H 8.150 8.150 7.621 0.529 RESID 180 (S): N 115.000 115.000 115.679 -0.679 RESID 180 (S): HA 4.480 4.480 4.323 0.157 RESID 180 (S): C 175.100 175.100 174.745 0.355 RESID 180 (S): CA 59.500 59.500 58.681 0.819 RESID 180 (S): CB 64.000 64.000 62.600 1.399 RESID 180 (S): H 7.820 7.820 7.385 0.435 RESID 181 (G): N 111.100 111.100 115.132 -4.032 RESID 181 (G): C 173.400 173.400 174.054 -0.654 RESID 181 (G): CA 45.500 45.500 44.847 0.653 RESID 181 (G): H 8.330 8.330 8.030 0.300 N HA C CA CB H RESID 3 (S): -1.824 -0.000 0.532 -0.376 1.204 -0.254 RESID 4 (G): -0.979 ----- -0.257 0.754 ----- 0.373 RESID 5 (Q): -7.206 0.171 0.794 0.917 3.424 -0.403 RESID 6 (A): 0.186 0.014 0.152 -0.311 -0.097 0.523 RESID 7 (T): 3.097 -0.251 -0.546 0.336 2.389 0.580 RESID 8 (E): 0.062 0.108 -1.038 -0.566 0.348 0.263 RESID 9 (R): -2.989 0.570 0.002 -0.963 0.127 -0.509 RESID 10 (A): -2.344 -0.083 -0.839 -0.396 0.538 0.806 RESID 11 (L): -2.012 0.684 2.176 -0.906 -1.029 -0.121 RESID 12 (G): 3.706 ----- 2.316 -1.461 ----- 0.018 RESID 13 (R): -0.452 0.329 1.259 0.730 0.062 -0.260 RESID 14 (R): 4.102 -0.067 -0.662 -0.456 1.829 0.108 RESID 15 (T): 3.239 -0.098 -0.807 0.889 -0.874 0.379 RESID 16 (I): 5.800 0.069 ----- 1.623 -1.114 0.138 RESID 17 (P): ----- -0.046 1.481 1.472 -0.785 ----- RESID 18 (A): -2.948 0.009 -0.006 0.830 -0.281 0.320 RESID 19 (G): 1.217 ----- 0.223 -0.621 ----- 0.693 RESID 20 (E): 1.628 -0.218 0.331 1.748 -0.331 -0.170 RESID 21 (A): 1.151 0.157 0.382 -0.004 1.552 0.546 RESID 22 (R): 0.209 0.431 -2.225 1.292 -0.205 0.049 RESID 23 (S): -0.214 0.248 0.850 -1.449 1.171 -0.320 RESID 24 (I): -5.723 0.425 0.877 -2.191 1.107 -0.189 RESID 25 (I): -4.384 0.349 -0.057 0.729 1.487 0.797 RESID 26 (I): -0.651 0.194 0.023 -0.832 3.833 0.734 RESID 27 (R): -3.303 0.217 0.466 -0.284 0.250 -0.063 RESID 28 (Q): 2.054 -0.327 -1.690 -0.382 2.097 0.639 RESID 29 (R): -1.727 0.380 -0.286 0.859 2.655 0.421 RESID 30 (Y): -4.596 0.193 -0.001 -1.326 3.030 0.182 RESID 31 (D): 1.753 0.311 -0.516 -0.712 -0.766 0.242 RESID 32 (A): -0.209 -0.103 ----- 0.458 -1.052 0.102 RESID 33 (P): ----- 0.051 0.600 -0.658 -0.231 ----- RESID 34 (V): 4.508 0.233 0.054 -0.407 0.198 -0.065 RESID 35 (D): -2.925 -0.017 0.528 0.259 0.810 -0.036 RESID 36 (E): -1.451 0.081 0.109 -0.564 0.478 -0.633 RESID 37 (V): 2.041 -0.214 -0.809 0.563 0.272 -0.237 RESID 38 (W): -0.885 -0.223 1.741 0.434 0.159 0.855 RESID 39 (S): 0.007 -0.075 -1.056 1.277 -0.293 0.171 RESID 40 (A): -0.972 -0.144 -2.187 0.064 0.269 -0.457 RESID 41 (C): -4.490 -0.025 -3.613 0.457 2.351 -0.739 RESID 42 (T): -12.703 0.062 -1.233 0.710 2.248 -0.670 RESID 43 (D): -1.813 0.302 ----- -1.854 -0.648 0.233 RESID 44 (P): ----- -0.302 -1.621 0.881 0.471 ----- RESID 45 (N): -4.414 0.036 -1.616 -1.431 0.770 -0.351 RESID 46 (R): -1.158 -0.209 -1.714 -0.234 1.303 -0.156 RESID 47 (I): 0.445 -0.602 0.543 1.705 1.957 0.938 RESID 48 (N): -4.279 -0.777 -1.038 -0.070 -0.164 -0.535 RESID 49 (R): -2.592 -0.145 -1.172 -0.926 0.745 -0.281 RESID 50 (W): -4.380 0.074 -1.534 -1.523 1.545 -0.467 RESID 51 (F): 6.917 0.020 -1.341 -0.648 -4.113 0.905 RESID 52 (I): 5.292 -0.235 -2.286 -0.998 3.654 -1.304 RESID 53 (E): -3.707 -0.557 ----- 1.315 2.480 -0.219 RESID 54 (P): ----- 0.298 -0.548 -0.873 0.215 ----- RESID 55 (K): -6.419 0.542 -0.266 -2.558 1.747 -0.029 RESID 56 (G): -1.974 ----- -2.083 0.619 ----- 0.815 RESID 57 (D): 2.441 0.310 -1.996 -2.701 -0.756 -0.878 RESID 58 (L): 7.864 0.278 -2.820 -1.591 -2.034 0.646 RESID 59 (R): 3.369 0.134 ----- 0.485 0.271 0.459 RESID 60 (E): 0.824 -0.279 0.136 2.487 1.339 0.270 RESID 61 (G): 2.292 ----- 0.489 0.912 ----- 0.290 RESID 62 (G): 0.036 ----- 1.566 -0.822 ----- 0.884 RESID 63 (N): 1.520 0.628 -2.323 1.108 0.161 0.565 RESID 64 (F): -2.910 -0.077 -0.662 0.503 1.992 0.708 RESID 65 (A): 2.103 -0.016 1.302 0.701 -0.004 0.355 RESID 66 (L): 1.923 -0.251 -0.838 -1.326 -1.983 0.007 RESID 67 (Q): 6.206 -0.371 -0.750 0.129 -1.231 -0.012 RESID 68 (G): 7.338 ----- -0.746 0.558 ----- 0.490 RESID 69 (N): 6.105 -0.226 -0.720 -0.107 1.912 0.483 RESID 70 (A): 6.527 -0.297 -0.239 1.262 -2.354 1.279 RESID 71 (S): -1.623 -0.190 -2.236 -0.175 1.095 0.103 RESID 72 (G): -4.947 ----- -0.032 1.315 ----- -0.279 RESID 73 (D): 0.640 0.253 0.907 -0.310 -0.731 0.746 RESID 74 (I): 0.382 0.240 -0.820 1.046 -0.130 -0.022 RESID 75 (L): 2.367 0.060 0.701 0.174 -0.439 0.774 RESID 76 (R): -2.454 -0.088 0.674 -0.080 0.277 -0.094 RESID 77 (C): 5.041 -0.080 -1.950 -2.813 2.486 1.406 RESID 78 (E): 3.045 0.197 ----- -1.123 -1.239 0.412 RESID 79 (P): ----- -0.282 ----- -0.673 0.791 ----- RESID 80 (P): ----- -1.313 -4.629 1.925 -1.207 ----- RESID 81 (R): -4.674 0.310 0.165 -0.297 2.987 -0.152 RESID 82 (R): 5.576 0.148 -1.401 1.019 -0.274 -0.229 RESID 83 (L): 7.122 0.178 -0.393 -0.906 1.676 0.145 RESID 84 (T): 0.956 0.246 0.502 1.278 -0.669 1.012 RESID 85 (I): 0.816 0.495 1.074 0.394 -1.140 0.664 RESID 86 (S): 1.188 0.111 -1.678 0.125 0.490 0.907 RESID 87 (W): -4.647 0.098 1.005 1.079 -0.101 -0.708 RESID 88 (V): 2.980 -0.441 0.712 0.553 0.821 1.327 RESID 89 (Y): 2.971 -0.373 -0.076 0.397 -0.368 1.678 RESID 90 (E): 5.750 -0.230 -0.510 1.959 -0.457 0.196 RESID 91 (G): 2.341 ----- -0.223 -0.933 ----- 0.025 RESID 92 (K): -3.484 0.025 ----- -0.189 0.798 0.542 RESID 93 (P): ----- 0.370 0.113 -2.654 -0.881 ----- RESID 94 (D): 9.147 -0.551 1.525 3.728 -3.977 0.860 RESID 95 (S): 5.551 0.361 1.473 0.166 -1.633 0.884 RESID 96 (E): 2.218 0.119 -2.320 2.159 3.170 0.261 RESID 97 (V): 2.264 0.237 -1.042 -0.457 -0.206 0.562 RESID 98 (E): 1.452 0.668 -1.786 -0.576 1.154 0.741 RESID 99 (L): 1.263 0.493 0.589 -0.993 2.745 0.606 RESID 100 (R): -3.348 0.412 1.279 -0.397 0.441 0.828 RESID 101 (L): -5.316 -0.032 2.150 -1.030 -1.025 0.127 RESID 102 (S): -3.230 -0.153 -0.144 -0.499 -1.017 0.345 RESID 103 (E): 0.681 0.089 0.275 -0.091 0.022 0.504 RESID 104 (E): 2.934 -0.029 -1.084 -0.014 1.134 0.069 RESID 105 (G): -0.200 ----- 0.239 0.207 ----- 0.280 RESID 106 (D): 0.985 -0.034 -0.793 1.028 -1.037 0.367 RESID 107 (G): 1.583 ----- 1.016 0.089 ----- 0.177 RESID 108 (T): 4.736 0.095 0.092 0.775 0.730 0.659 RESID 109 (L): -0.163 -0.464 -0.938 0.328 -1.031 0.474 RESID 110 (L): 3.174 -0.563 -0.771 1.397 0.583 0.540 RESID 111 (E): -1.018 0.622 -1.471 -0.337 2.012 0.016 RESID 112 (L): -1.329 0.093 -1.062 -0.517 1.801 0.220 RESID 113 (E): -1.386 0.646 -0.665 -1.280 2.157 0.856 RESID 114 (H): 0.396 0.623 1.036 -0.220 2.231 0.647 RESID 115 (A): -1.715 -0.422 -0.207 -0.192 0.513 0.783 RESID 116 (T): -1.811 0.086 -2.689 -0.886 -1.495 0.561 RESID 117 (T): 0.131 -0.061 -0.395 0.872 -0.292 -0.330 RESID 118 (S): -1.055 0.279 -0.059 -1.015 -1.520 0.149 RESID 119 (E): 1.351 0.031 0.433 -0.019 0.122 -0.167 RESID 120 (Q): -1.526 0.058 -0.196 -0.259 -0.366 -0.022 RESID 121 (M): -1.413 0.031 -1.992 -1.150 -0.047 -0.180 RESID 122 (L): -0.977 -0.185 -1.973 0.489 0.289 -0.364 RESID 123 (V): -3.724 -0.220 -1.359 0.535 1.056 -0.485 RESID 124 (E): -3.905 0.016 1.890 -0.821 0.149 -0.978 RESID 125 (V): -0.407 0.166 -0.089 -1.276 -0.166 0.806 RESID 126 (G): 3.874 ----- -0.536 0.853 ----- 0.203 RESID 127 (V): -3.692 -0.266 1.162 1.633 0.783 0.152 RESID 128 (G): -1.174 ----- 2.088 -0.070 ----- -0.122 RESID 129 (W): 1.147 0.569 0.829 -0.226 0.639 1.318 RESID 130 (E): -0.985 -0.082 0.006 3.546 1.018 0.435 RESID 131 (M): -1.057 0.247 0.189 -1.038 -2.013 0.007 RESID 132 (A): -2.727 0.136 1.007 0.343 -0.558 0.113 RESID 133 (L): -0.992 0.297 1.253 -0.447 0.154 0.453 RESID 134 (D): 3.013 0.311 1.304 0.370 -1.081 0.100 RESID 135 (F): 1.778 0.257 0.255 1.181 0.638 0.227 RESID 136 (L): 4.676 -0.724 0.409 1.832 -1.917 -0.374 RESID 137 (G): -2.562 ----- 0.309 0.762 ----- 0.939 RESID 138 (M): 0.463 -0.554 0.315 1.587 1.914 -0.134 RESID 139 (F): -1.118 0.137 2.378 -0.853 -0.100 0.569 RESID 140 (I): 5.174 -0.387 1.127 -0.584 -1.725 1.060 RESID 141 (R): -3.403 -0.330 1.535 2.208 0.331 -0.120 RESID 142 (G): -3.634 ----- 2.160 0.082 ----- -1.006 RESID 143 (D): -0.014 0.540 0.867 -0.788 1.623 0.070 RESID 144 (L): -2.820 0.129 ----- 0.161 -1.005 -0.412 RESID 145 (P): ----- -0.241 0.593 0.888 -0.074 ----- RESID 146 (G): -4.645 ----- 0.349 0.148 ----- -0.085 RESID 147 (G): -1.960 ----- ----- -0.109 ----- -0.220 RESID 148 (P): ----- 0.117 0.440 -0.360 0.360 ----- RESID 149 (V): -1.028 0.050 ----- -0.627 1.428 0.361 RESID 150 (P): ----- 0.113 0.081 -1.753 -0.127 ----- RESID 151 (E): 5.052 -0.266 ----- 1.739 0.132 0.260 RESID 152 (D): -1.193 -0.323 0.553 -0.716 1.401 -0.116 RESID 153 (A): 0.853 -0.241 1.393 1.110 -0.782 -0.007 RESID 154 (A): 1.415 0.231 0.715 0.000 1.816 0.129 RESID 155 (E): -2.339 -0.089 -0.427 0.504 1.769 -0.467 RESID 156 (E): -4.226 0.345 -1.479 -2.711 0.704 0.254 RESID 157 (F): 3.794 0.007 -1.196 -0.803 0.348 0.239 RESID 158 (E): 3.779 0.075 ----- -0.845 0.798 -0.127 RESID 159 (P): ----- 0.002 0.259 -0.335 0.907 ----- RESID 160 (S): -2.068 -0.098 ----- 1.114 0.007 0.309 RESID 161 (P): ----- 0.269 0.606 -0.234 -0.227 ----- RESID 162 (E): 2.021 0.109 -0.203 -0.018 0.033 0.075 RESID 163 (M): -0.802 -0.026 0.974 0.573 0.386 0.147 RESID 164 (M): -0.088 0.139 -0.158 -0.633 0.126 0.000 RESID 165 (R): 1.440 0.116 0.399 -0.009 -0.167 0.503 RESID 166 (I): 0.714 0.337 0.548 -1.044 0.163 -0.184 RESID 167 (S): 2.210 0.024 0.336 1.347 0.079 0.077 RESID 168 (Q): 2.402 -0.123 0.560 1.031 -0.098 0.405 RESID 169 (E): 0.535 0.054 1.374 0.225 0.486 -0.083 RESID 170 (R): 1.547 -0.180 -0.942 1.312 0.858 0.583 RESID 171 (G): 1.134 ----- -0.262 0.566 ----- 0.495 RESID 172 (E): -0.237 0.029 0.280 0.166 0.030 -0.008 RESID 173 (A): 1.704 0.068 1.695 0.326 -1.071 0.120 RESID 174 (W): -0.284 0.255 0.294 0.573 1.379 0.106 RESID 175 (A): 0.300 -0.208 0.294 0.648 -0.099 0.727 RESID 176 (A): -1.838 0.141 0.717 0.040 -0.708 0.160 RESID 177 (L): -0.198 0.134 0.330 0.151 0.604 -0.294 RESID 178 (V): 1.606 -0.099 0.693 1.258 0.220 0.711 RESID 179 (H): -0.340 0.149 0.015 -0.897 -1.964 0.529 RESID 180 (S): -0.679 0.157 0.355 0.819 1.399 0.435 RESID 181 (G): -4.032 ----- -0.654 0.653 ----- 0.300 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 168 Average Difference: -0.147 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 199 Average Difference: -0.049 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 166 Average Difference: 0.101 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 180 Average Difference: -0.074 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 161 Average Difference: -0.322 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 168 Average Difference: -0.215 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 123.247 2.353 RESID 2 (A): HA 4.300 4.300 4.680 -0.380 RESID 2 (A): C 177.600 177.600 178.368 -0.768 RESID 2 (A): CA 52.600 52.600 51.868 0.732 RESID 2 (A): CB 19.200 19.200 19.352 -0.152 RESID 2 (A): H 8.380 8.380 7.815 0.565 RESID 3 (S): N 115.000 115.000 115.941 -0.941 RESID 3 (S): HA 4.390 4.390 4.176 0.214 RESID 3 (S): C 175.100 175.100 176.177 -1.077 RESID 3 (S): CA 58.500 58.500 59.135 -0.635 RESID 3 (S): CB 63.800 63.800 63.494 0.306 RESID 3 (S): H 8.250 8.250 8.359 -0.109 RESID 4 (G): N 110.700 110.700 108.589 2.111 RESID 4 (G): C 174.000 174.000 172.809 1.191 RESID 4 (G): CA 45.400 45.400 45.534 -0.134 RESID 4 (G): H 8.390 8.390 8.711 -0.321 RESID 5 (Q): N 120.100 120.100 119.877 0.223 RESID 5 (Q): HA 4.310 4.310 5.169 -0.859 RESID 5 (Q): C 175.500 175.500 174.115 1.385 RESID 5 (Q): CA 55.600 55.600 54.199 1.401 RESID 5 (Q): CB 29.700 29.700 31.773 -2.073 RESID 5 (Q): H 8.190 8.190 7.731 0.459 RESID 6 (A): N 126.000 126.000 128.750 -2.750 RESID 6 (A): HA 4.360 4.360 4.749 -0.389 RESID 6 (A): C 177.300 177.300 175.753 1.547 RESID 6 (A): CA 52.300 52.300 51.308 0.992 RESID 6 (A): CB 19.200 19.200 21.114 -1.914 RESID 6 (A): H 8.400 8.400 8.179 0.221 RESID 7 (T): N 119.200 119.200 121.188 -1.988 RESID 7 (T): HA 4.370 4.370 5.039 -0.669 RESID 7 (T): C 173.600 173.600 174.383 -0.783 RESID 7 (T): CA 63.200 63.200 61.705 1.495 RESID 7 (T): CB 70.600 70.600 69.772 0.828 RESID 7 (T): H 8.180 8.180 8.502 -0.322 RESID 8 (E): N 127.500 127.500 128.221 -0.721 RESID 8 (E): HA 4.540 4.540 4.636 -0.096 RESID 8 (E): C 174.200 174.200 175.171 -0.971 RESID 8 (E): CA 55.100 55.100 54.955 0.145 RESID 8 (E): CB 31.900 31.900 31.300 0.600 RESID 8 (E): H 8.810 8.810 8.618 0.192 RESID 9 (R): N 122.100 122.100 123.476 -1.376 RESID 9 (R): HA 5.060 5.060 5.008 0.052 RESID 9 (R): C 175.000 175.000 175.235 -0.235 RESID 9 (R): CA 54.800 54.800 55.031 -0.231 RESID 9 (R): CB 31.600 31.600 31.356 0.244 RESID 9 (R): H 8.070 8.070 8.568 -0.498 RESID 10 (A): N 126.300 126.300 123.528 2.772 RESID 10 (A): HA 4.640 4.640 4.623 0.017 RESID 10 (A): C 173.800 173.800 174.863 -1.063 RESID 10 (A): CA 51.100 51.100 51.502 -0.402 RESID 10 (A): CB 22.800 22.800 21.682 1.118 RESID 10 (A): H 9.390 9.390 8.454 0.936 RESID 11 (L): N 117.500 117.500 119.444 -1.944 RESID 11 (L): HA 5.790 5.790 5.527 0.263 RESID 11 (L): C 178.100 178.100 175.833 2.267 RESID 11 (L): CA 53.100 53.100 53.693 -0.593 RESID 11 (L): CB 45.400 45.400 46.714 -1.314 RESID 11 (L): H 8.280 8.280 8.372 -0.092 RESID 12 (G): N 113.400 113.400 108.127 5.273 RESID 12 (G): C 174.800 174.800 172.023 2.777 RESID 12 (G): CA 44.500 44.500 45.492 -0.992 RESID 12 (G): H 8.830 8.830 8.777 0.053 RESID 13 (R): N 119.600 119.600 118.059 1.541 RESID 13 (R): HA 5.040 5.040 4.715 0.325 RESID 13 (R): C 174.900 174.900 174.615 0.285 RESID 13 (R): CA 55.800 55.800 54.780 1.020 RESID 13 (R): CB 33.600 33.600 32.719 0.881 RESID 13 (R): H 8.160 8.160 8.328 -0.168 RESID 14 (R): N 121.900 121.900 123.777 -1.877 RESID 14 (R): HA 4.530 4.530 4.638 -0.108 RESID 14 (R): C 174.000 174.000 174.588 -0.588 RESID 14 (R): CA 55.200 55.200 55.245 -0.044 RESID 14 (R): CB 34.700 34.700 32.941 1.759 RESID 14 (R): H 8.780 8.780 8.925 -0.145 RESID 15 (T): N 121.700 121.700 122.524 -0.824 RESID 15 (T): HA 4.420 4.420 4.423 -0.003 RESID 15 (T): C 173.700 173.700 174.284 -0.584 RESID 15 (T): CA 63.600 63.600 62.751 0.849 RESID 15 (T): CB 68.600 68.600 68.535 0.065 RESID 15 (T): H 8.800 8.800 8.442 0.358 RESID 16 (I): N 124.200 124.200 124.227 -0.027 RESID 16 (I): HA 4.940 4.940 4.853 0.087 RESID 16 (I): CA 59.300 59.300 57.428 1.872 RESID 16 (I): CB 38.200 38.200 37.653 0.547 RESID 16 (I): H 8.420 8.420 7.877 0.543 RESID 17 (P): HA 4.180 4.180 4.215 -0.035 RESID 17 (P): C 178.100 178.100 176.917 1.183 RESID 17 (P): CA 67.200 67.200 65.519 1.681 RESID 17 (P): CB 30.700 30.700 31.271 -0.571 RESID 18 (A): N 114.800 114.800 118.636 -3.836 RESID 18 (A): HA 4.270 4.270 4.396 -0.126 RESID 18 (A): C 177.000 177.000 177.486 -0.486 RESID 18 (A): CA 53.100 53.100 52.104 0.996 RESID 18 (A): CB 19.500 19.500 18.925 0.575 RESID 18 (A): H 8.060 8.060 8.041 0.019 RESID 19 (G): N 107.100 107.100 107.281 -0.181 RESID 19 (G): C 171.900 171.900 172.547 -0.647 RESID 19 (G): CA 44.000 44.000 44.340 -0.340 RESID 19 (G): H 8.140 8.140 7.435 0.705 RESID 20 (E): N 120.000 120.000 120.221 -0.221 RESID 20 (E): HA 4.320 4.320 4.200 0.120 RESID 20 (E): C 175.600 175.600 175.889 -0.289 RESID 20 (E): CA 57.300 57.300 56.416 0.884 RESID 20 (E): CB 29.100 29.100 29.077 0.023 RESID 20 (E): H 8.380 8.380 8.576 -0.196 RESID 21 (A): N 129.500 129.500 128.216 1.284 RESID 21 (A): HA 4.610 4.610 4.387 0.223 RESID 21 (A): C 177.200 177.200 176.817 0.383 RESID 21 (A): CA 51.200 51.200 52.061 -0.861 RESID 21 (A): CB 22.500 22.500 20.342 2.158 RESID 21 (A): H 8.660 8.660 8.079 0.581 RESID 22 (R): N 120.400 120.400 118.829 1.571 RESID 22 (R): HA 4.950 4.950 4.707 0.243 RESID 22 (R): C 173.400 173.400 175.220 -1.820 RESID 22 (R): CA 55.500 55.500 54.142 1.359 RESID 22 (R): CB 32.500 32.500 33.359 -0.859 RESID 22 (R): H 8.090 8.090 8.138 -0.048 RESID 23 (S): N 113.800 113.800 113.920 -0.120 RESID 23 (S): HA 5.560 5.560 5.482 0.078 RESID 23 (S): C 174.500 174.500 173.791 0.709 RESID 23 (S): CA 55.600 55.600 56.445 -0.845 RESID 23 (S): CB 67.300 67.300 66.488 0.812 RESID 23 (S): H 8.080 8.080 8.457 -0.377 RESID 24 (I): N 112.700 112.700 118.259 -5.559 RESID 24 (I): HA 4.950 4.950 4.712 0.238 RESID 24 (I): C 175.400 175.400 174.438 0.962 RESID 24 (I): CA 58.300 58.300 60.324 -2.024 RESID 24 (I): CB 39.900 39.900 39.120 0.780 RESID 24 (I): H 7.980 7.980 8.460 -0.480 RESID 25 (I): N 121.800 121.800 126.947 -5.147 RESID 25 (I): HA 4.960 4.960 4.582 0.378 RESID 25 (I): C 174.800 174.800 174.746 0.054 RESID 25 (I): CA 60.700 60.700 60.012 0.688 RESID 25 (I): CB 41.300 41.300 40.289 1.011 RESID 25 (I): H 8.960 8.960 8.256 0.704 RESID 26 (I): N 127.900 127.900 128.321 -0.421 RESID 26 (I): HA 4.770 4.770 4.519 0.251 RESID 26 (I): C 175.000 175.000 174.888 0.112 RESID 26 (I): CA 59.900 59.900 60.583 -0.683 RESID 26 (I): CB 42.100 42.100 38.504 3.596 RESID 26 (I): H 9.210 9.210 8.301 0.909 RESID 27 (R): N 124.100 124.100 127.819 -3.719 RESID 27 (R): HA 5.850 5.850 5.256 0.594 RESID 27 (R): C 176.200 176.200 175.027 1.173 RESID 27 (R): CA 54.100 54.100 54.720 -0.620 RESID 27 (R): CB 32.900 32.900 32.329 0.571 RESID 27 (R): H 8.670 8.670 8.661 0.009 RESID 28 (Q): N 122.900 122.900 122.539 0.361 RESID 28 (Q): HA 4.710 4.710 5.287 -0.577 RESID 28 (Q): C 173.200 173.200 173.472 -0.272 RESID 28 (Q): CA 54.400 54.400 54.950 -0.550 RESID 28 (Q): CB 35.200 35.200 33.481 1.719 RESID 28 (Q): H 9.310 9.310 8.324 0.986 RESID 29 (R): N 121.400 121.400 124.537 -3.137 RESID 29 (R): HA 5.260 5.260 5.140 0.120 RESID 29 (R): C 175.400 175.400 175.388 0.012 RESID 29 (R): CA 55.100 55.100 54.558 0.542 RESID 29 (R): CB 32.500 32.500 32.618 -0.118 RESID 29 (R): H 8.510 8.510 7.982 0.528 RESID 30 (Y): N 120.000 120.000 123.992 -3.992 RESID 30 (Y): HA 4.600 4.600 5.102 -0.502 RESID 30 (Y): C 175.600 175.600 176.356 -0.756 RESID 30 (Y): CA 56.900 56.900 56.932 -0.032 RESID 30 (Y): CB 42.700 42.700 40.191 2.509 RESID 30 (Y): H 9.140 9.140 8.865 0.275 RESID 31 (D): N 126.400 126.400 121.947 4.453 RESID 31 (D): HA 4.880 4.880 4.607 0.273 RESID 31 (D): C 174.500 174.500 174.596 -0.096 RESID 31 (D): CA 53.200 53.200 53.537 -0.337 RESID 31 (D): CB 39.200 39.200 40.345 -1.145 RESID 31 (D): H 9.140 9.140 8.394 0.746 RESID 32 (A): N 123.100 123.100 120.810 2.290 RESID 32 (A): HA 4.690 4.690 4.719 -0.029 RESID 32 (A): CA 50.100 50.100 49.239 0.861 RESID 32 (A): CB 20.200 20.200 20.778 -0.578 RESID 32 (A): H 7.770 7.770 7.357 0.413 RESID 33 (P): HA 4.650 4.650 4.528 0.122 RESID 33 (P): C 178.100 178.100 177.658 0.442 RESID 33 (P): CA 62.000 62.000 62.369 -0.369 RESID 33 (P): CB 33.000 33.000 32.852 0.148 RESID 34 (V): N 123.500 123.500 119.954 3.546 RESID 34 (V): HA 3.960 3.960 3.705 0.255 RESID 34 (V): C 177.500 177.500 177.892 -0.392 RESID 34 (V): CA 66.000 66.000 66.813 -0.813 RESID 34 (V): CB 32.000 32.000 31.501 0.499 RESID 34 (V): H 8.570 8.570 8.672 -0.102 RESID 35 (D): N 116.200 116.200 119.215 -3.015 RESID 35 (D): HA 4.290 4.290 4.332 -0.042 RESID 35 (D): C 178.800 178.800 178.978 -0.178 RESID 35 (D): CA 57.500 57.500 57.774 -0.274 RESID 35 (D): CB 40.400 40.400 40.107 0.293 RESID 35 (D): H 8.520 8.520 8.746 -0.226 RESID 36 (E): N 120.100 120.100 118.791 1.309 RESID 36 (E): HA 4.260 4.260 4.248 0.012 RESID 36 (E): C 179.000 179.000 179.133 -0.133 RESID 36 (E): CA 58.400 58.400 58.622 -0.222 RESID 36 (E): CB 29.700 29.700 29.181 0.519 RESID 36 (E): H 7.360 7.360 7.818 -0.458 RESID 37 (V): N 121.800 121.800 120.542 1.258 RESID 37 (V): HA 3.370 3.370 3.830 -0.460 RESID 37 (V): C 177.100 177.100 177.591 -0.491 RESID 37 (V): CA 66.900 66.900 66.558 0.342 RESID 37 (V): CB 31.000 31.000 31.637 -0.637 RESID 37 (V): H 7.680 7.680 7.707 -0.027 RESID 38 (W): N 119.800 119.800 121.900 -2.100 RESID 38 (W): HA 3.990 3.990 4.331 -0.341 RESID 38 (W): C 180.700 180.700 177.888 2.812 RESID 38 (W): CA 60.900 60.900 60.389 0.511 RESID 38 (W): CB 29.300 29.300 29.889 -0.589 RESID 38 (W): H 9.160 9.160 8.799 0.361 RESID 39 (S): N 116.100 116.100 116.224 -0.124 RESID 39 (S): HA 4.010 4.010 4.465 -0.455 RESID 39 (S): C 175.700 175.700 176.935 -1.235 RESID 39 (S): CA 62.700 62.700 61.456 1.244 RESID 39 (S): CB 62.700 62.700 62.962 -0.262 RESID 39 (S): H 8.230 8.230 8.300 -0.070 RESID 40 (A): N 122.300 122.300 123.016 -0.716 RESID 40 (A): HA 4.020 4.020 4.291 -0.271 RESID 40 (A): C 176.700 176.700 179.087 -2.387 RESID 40 (A): CA 55.200 55.200 55.368 -0.168 RESID 40 (A): CB 18.800 18.800 18.286 0.514 RESID 40 (A): H 7.770 7.770 8.049 -0.279 RESID 41 (C): N 109.400 109.400 113.846 -4.446 RESID 41 (C): HA 4.510 4.510 4.781 -0.271 RESID 41 (C): C 172.200 172.200 176.080 -3.880 RESID 41 (C): CA 61.100 61.100 60.713 0.387 RESID 41 (C): CB 29.800 29.800 27.555 2.245 RESID 41 (C): H 7.080 7.080 7.846 -0.766 RESID 42 (T): N 100.100 100.100 113.623 -13.523 RESID 42 (T): HA 4.240 4.240 4.312 -0.072 RESID 42 (T): C 173.500 173.500 175.277 -1.777 RESID 42 (T): CA 62.200 62.200 63.062 -0.862 RESID 42 (T): CB 71.800 71.800 69.774 2.026 RESID 42 (T): H 6.800 6.800 7.612 -0.812 RESID 43 (D): N 123.000 123.000 125.900 -2.900 RESID 43 (D): HA 5.080 5.080 4.747 0.333 RESID 43 (D): CA 50.600 50.600 54.078 -3.478 RESID 43 (D): CB 42.000 42.000 41.510 0.490 RESID 43 (D): H 8.040 8.040 7.933 0.107 RESID 44 (P): HA 3.960 3.960 4.162 -0.202 RESID 44 (P): C 176.300 176.300 178.058 -1.758 RESID 44 (P): CA 65.900 65.900 65.647 0.253 RESID 44 (P): CB 32.700 32.700 32.050 0.650 RESID 45 (N): N 112.700 112.700 112.844 -0.144 RESID 45 (N): HA 4.520 4.520 4.443 0.077 RESID 45 (N): C 175.900 175.900 176.530 -0.630 RESID 45 (N): CA 55.100 55.100 55.647 -0.547 RESID 45 (N): CB 38.900 38.900 38.191 0.709 RESID 45 (N): H 8.160 8.160 8.753 -0.593 RESID 46 (R): N 117.700 117.700 117.969 -0.269 RESID 46 (R): HA 4.250 4.250 4.310 -0.060 RESID 46 (R): C 177.100 177.100 178.409 -1.309 RESID 46 (R): CA 58.400 58.400 57.069 1.331 RESID 46 (R): CB 31.800 31.800 30.569 1.231 RESID 46 (R): H 7.940 7.940 7.628 0.311 RESID 47 (I): N 120.100 120.100 120.779 -0.679 RESID 47 (I): HA 3.420 3.420 2.859 0.561 RESID 47 (I): C 177.400 177.400 177.036 0.364 RESID 47 (I): CA 64.400 64.400 64.486 -0.086 RESID 47 (I): CB 39.500 39.500 37.512 1.988 RESID 47 (I): H 8.610 8.610 7.559 1.051 RESID 48 (N): N 112.100 112.100 117.472 -5.372 RESID 48 (N): HA 3.780 3.780 4.520 -0.740 RESID 48 (N): C 175.300 175.300 176.355 -1.055 RESID 48 (N): CA 54.400 54.400 54.705 -0.305 RESID 48 (N): CB 38.200 38.200 37.650 0.550 RESID 48 (N): H 7.440 7.440 8.114 -0.674 RESID 49 (R): N 115.600 115.600 118.599 -2.999 RESID 49 (R): HA 4.120 4.120 4.132 -0.012 RESID 49 (R): C 174.700 174.700 176.760 -2.060 RESID 49 (R): CA 55.900 55.900 58.161 -2.261 RESID 49 (R): CB 29.900 29.900 30.485 -0.585 RESID 49 (R): H 7.370 7.370 7.418 -0.048 RESID 50 (W): N 112.500 112.500 114.848 -2.348 RESID 50 (W): HA 4.860 4.860 4.807 0.053 RESID 50 (W): C 173.400 173.400 174.633 -1.233 RESID 50 (W): CA 55.800 55.800 55.691 0.109 RESID 50 (W): CB 31.500 31.500 30.320 1.180 RESID 50 (W): H 6.860 6.860 7.185 -0.325 RESID 51 (F): N 126.400 126.400 117.752 8.648 RESID 51 (F): HA 4.690 4.690 4.497 0.193 RESID 51 (F): C 173.000 173.000 173.386 -0.386 RESID 51 (F): CA 55.000 55.000 57.035 -2.034 RESID 51 (F): CB 37.600 37.600 40.895 -3.295 RESID 51 (F): H 7.830 7.830 7.096 0.734 RESID 52 (I): N 126.800 126.800 121.955 4.845 RESID 52 (I): HA 3.760 3.760 4.054 -0.294 RESID 52 (I): C 172.600 172.600 174.673 -2.073 RESID 52 (I): CA 59.900 59.900 60.633 -0.733 RESID 52 (I): CB 41.600 41.600 38.052 3.548 RESID 52 (I): H 6.010 6.010 7.124 -1.114 RESID 53 (E): N 124.400 124.400 127.129 -2.729 RESID 53 (E): HA 3.850 3.850 4.496 -0.646 RESID 53 (E): CA 54.800 54.800 53.627 1.173 RESID 53 (E): CB 31.700 31.700 29.224 2.476 RESID 53 (E): H 8.280 8.280 8.442 -0.162 RESID 54 (P): HA 4.920 4.920 4.607 0.313 RESID 54 (P): C 175.500 175.500 175.967 -0.467 RESID 54 (P): CA 62.000 62.000 62.191 -0.191 RESID 54 (P): CB 31.800 31.800 32.222 -0.422 RESID 55 (K): N 120.200 120.200 124.890 -4.690 RESID 55 (K): HA 4.780 4.780 4.363 0.417 RESID 55 (K): C 176.000 176.000 176.855 -0.855 RESID 55 (K): CA 54.200 54.200 55.678 -1.478 RESID 55 (K): CB 35.300 35.300 32.897 2.403 RESID 55 (K): H 8.370 8.370 8.278 0.092 RESID 56 (G): N 109.400 109.400 112.113 -2.713 RESID 56 (G): C 171.400 171.400 173.829 -2.429 RESID 56 (G): CA 45.400 45.400 44.733 0.667 RESID 56 (G): H 8.640 8.640 8.279 0.361 RESID 57 (D): N 123.800 123.800 121.710 2.090 RESID 57 (D): HA 4.900 4.900 4.682 0.218 RESID 57 (D): C 175.600 175.600 177.632 -2.032 RESID 57 (D): CA 52.400 52.400 56.551 -4.151 RESID 57 (D): CB 40.700 40.700 41.815 -1.115 RESID 57 (D): H 7.790 7.790 8.147 -0.357 RESID 58 (L): N 122.800 122.800 113.916 8.884 RESID 58 (L): HA 4.270 4.270 3.976 0.294 RESID 58 (L): C 173.700 173.700 174.975 -1.275 RESID 58 (L): CA 54.500 54.500 55.488 -0.988 RESID 58 (L): CB 38.300 38.300 40.516 -2.216 RESID 58 (L): H 8.330 8.330 7.714 0.616 RESID 59 (R): N 121.800 121.800 117.082 4.718 RESID 59 (R): HA 4.710 4.710 4.638 0.072 RESID 59 (R): CA 54.100 54.100 53.059 1.041 RESID 59 (R): CB 31.800 31.800 31.618 0.182 RESID 59 (R): H 8.120 8.120 7.633 0.487 RESID 60 (E): N 122.800 122.800 123.468 -0.668 RESID 60 (E): HA 3.870 3.870 4.187 -0.317 RESID 60 (E): C 177.200 177.200 177.215 -0.015 RESID 60 (E): CA 60.000 60.000 57.659 2.341 RESID 60 (E): CB 30.200 30.200 28.891 1.309 RESID 60 (E): H 9.130 9.130 8.887 0.243 RESID 61 (G): N 117.100 117.100 115.151 1.949 RESID 61 (G): C 174.900 174.900 174.328 0.572 RESID 61 (G): CA 45.600 45.600 44.770 0.830 RESID 61 (G): H 8.710 8.710 8.309 0.401 RESID 62 (G): N 110.300 110.300 110.623 -0.323 RESID 62 (G): C 174.200 174.200 172.349 1.851 RESID 62 (G): CA 43.400 43.400 43.962 -0.562 RESID 62 (G): H 8.760 8.760 8.009 0.751 RESID 63 (N): N 117.800 117.800 116.229 1.571 RESID 63 (N): HA 5.490 5.490 5.035 0.455 RESID 63 (N): C 171.400 171.400 173.844 -2.444 RESID 63 (N): CA 52.900 52.900 52.170 0.730 RESID 63 (N): CB 41.500 41.500 42.038 -0.538 RESID 63 (N): H 8.890 8.890 8.447 0.443 RESID 64 (F): N 113.500 113.500 115.717 -2.217 RESID 64 (F): HA 5.500 5.500 5.642 -0.142 RESID 64 (F): C 173.200 173.200 173.729 -0.529 RESID 64 (F): CA 55.900 55.900 54.881 1.019 RESID 64 (F): CB 44.600 44.600 42.954 1.646 RESID 64 (F): H 8.700 8.700 8.745 -0.045 RESID 65 (A): N 122.200 122.200 123.161 -0.961 RESID 65 (A): HA 4.350 4.350 4.519 -0.169 RESID 65 (A): C 176.000 176.000 176.367 -0.367 RESID 65 (A): CA 52.500 52.500 51.890 0.610 RESID 65 (A): CB 21.800 21.800 20.765 1.035 RESID 65 (A): H 8.690 8.690 8.292 0.398 RESID 66 (L): N 123.800 123.800 126.206 -2.406 RESID 66 (L): HA 4.520 4.520 4.320 0.200 RESID 66 (L): C 175.800 175.800 178.217 -2.417 RESID 66 (L): CA 52.500 52.500 58.162 -5.662 RESID 66 (L): CB 42.400 42.400 42.308 0.092 RESID 66 (L): H 8.350 8.350 8.545 -0.195 RESID 67 (Q): N 127.400 127.400 114.837 12.563 RESID 67 (Q): HA 3.900 3.900 4.229 -0.329 RESID 67 (Q): C 176.600 176.600 175.738 0.862 RESID 67 (Q): CA 57.800 57.800 56.217 1.583 RESID 67 (Q): CB 28.000 28.000 30.520 -2.520 RESID 67 (Q): H 8.590 8.590 8.116 0.474 RESID 68 (G): N 114.800 114.800 107.555 7.245 RESID 68 (G): C 173.700 173.700 173.508 0.192 RESID 68 (G): CA 45.700 45.700 45.409 0.291 RESID 68 (G): H 8.920 8.920 8.351 0.569 RESID 69 (N): N 124.000 124.000 121.524 2.476 RESID 69 (N): HA 4.600 4.600 4.213 0.387 RESID 69 (N): C 173.300 173.300 174.208 -0.908 RESID 69 (N): CA 52.900 52.900 52.540 0.360 RESID 69 (N): CB 41.600 41.600 37.842 3.758 RESID 69 (N): H 8.360 8.360 8.135 0.225 RESID 70 (A): N 127.200 127.200 125.645 1.555 RESID 70 (A): HA 4.170 4.170 3.790 0.380 RESID 70 (A): C 174.500 174.500 175.799 -1.299 RESID 70 (A): CA 52.500 52.500 52.307 0.193 RESID 70 (A): CB 18.600 18.600 17.900 0.700 RESID 70 (A): H 8.930 8.930 8.274 0.656 RESID 71 (S): N 111.000 111.000 117.622 -6.622 RESID 71 (S): HA 4.170 4.170 4.465 -0.295 RESID 71 (S): C 170.900 170.900 173.109 -2.209 RESID 71 (S): CA 56.300 56.300 56.713 -0.413 RESID 71 (S): CB 66.600 66.600 66.189 0.411 RESID 71 (S): H 7.980 7.980 8.164 -0.184 RESID 72 (G): N 102.700 102.700 108.714 -6.014 RESID 72 (G): C 171.700 171.700 171.508 0.192 RESID 72 (G): CA 46.200 46.200 44.611 1.589 RESID 72 (G): H 6.940 6.940 7.761 -0.821 RESID 73 (D): N 117.900 117.900 119.256 -1.356 RESID 73 (D): HA 5.430 5.430 4.964 0.466 RESID 73 (D): C 176.100 176.100 174.624 1.476 RESID 73 (D): CA 52.700 52.700 53.885 -1.185 RESID 73 (D): CB 43.600 43.600 45.078 -1.478 RESID 73 (D): H 8.770 8.770 8.270 0.500 RESID 74 (I): N 120.200 120.200 120.642 -0.442 RESID 74 (I): HA 4.530 4.530 4.344 0.186 RESID 74 (I): C 175.600 175.600 176.535 -0.935 RESID 74 (I): CA 61.700 61.700 60.541 1.159 RESID 74 (I): CB 36.700 36.700 37.084 -0.384 RESID 74 (I): H 8.060 8.060 8.254 -0.194 RESID 75 (L): N 130.400 130.400 129.264 1.136 RESID 75 (L): HA 4.330 4.330 4.258 0.072 RESID 75 (L): C 178.100 178.100 177.449 0.651 RESID 75 (L): CA 57.000 57.000 57.470 -0.470 RESID 75 (L): CB 42.000 42.000 42.476 -0.476 RESID 75 (L): H 8.710 8.710 8.055 0.655 RESID 76 (R): N 115.700 115.700 115.183 0.517 RESID 76 (R): HA 4.840 4.840 4.622 0.218 RESID 76 (R): C 174.900 174.900 173.501 1.399 RESID 76 (R): CA 54.700 54.700 55.052 -0.352 RESID 76 (R): CB 33.900 33.900 33.865 0.035 RESID 76 (R): H 8.130 8.130 8.132 -0.002 RESID 77 (C): N 127.100 127.100 118.316 8.784 RESID 77 (C): HA 5.130 5.130 5.424 -0.294 RESID 77 (C): C 171.700 171.700 173.327 -1.627 RESID 77 (C): CA 54.600 54.600 56.738 -2.138 RESID 77 (C): CB 33.000 33.000 31.631 1.369 RESID 77 (C): H 10.630 10.630 8.716 1.914 RESID 78 (E): N 128.200 128.200 123.374 4.826 RESID 78 (E): HA 4.950 4.950 4.784 0.166 RESID 78 (E): CA 52.100 52.100 53.580 -1.480 RESID 78 (E): CB 30.500 30.500 30.992 -0.492 RESID 78 (E): H 9.460 9.460 8.975 0.485 RESID 79 (P): HA 2.780 2.780 3.776 -0.996 RESID 79 (P): CA 60.500 60.500 61.585 -1.085 RESID 79 (P): CB 31.600 31.600 31.212 0.388 RESID 80 (P): HA 2.250 2.250 3.630 -1.380 RESID 80 (P): C 171.400 171.400 177.031 -5.631 RESID 80 (P): CA 63.700 63.700 61.809 1.891 RESID 80 (P): CB 30.500 30.500 32.496 -1.996 RESID 81 (R): N 113.700 113.700 121.906 -8.206 RESID 81 (R): HA 4.700 4.700 4.040 0.660 RESID 81 (R): C 176.500 176.500 175.686 0.814 RESID 81 (R): CA 57.400 57.400 58.152 -0.752 RESID 81 (R): CB 34.200 34.200 30.714 3.486 RESID 81 (R): H 7.640 7.640 7.898 -0.258 RESID 82 (R): N 121.000 121.000 113.548 7.452 RESID 82 (R): HA 5.700 5.700 5.089 0.611 RESID 82 (R): C 172.700 172.700 174.079 -1.379 RESID 82 (R): CA 55.900 55.900 54.669 1.231 RESID 82 (R): CB 34.100 34.100 33.984 0.116 RESID 82 (R): H 7.710 7.710 7.840 -0.130 RESID 83 (L): N 130.800 130.800 123.201 7.599 RESID 83 (L): HA 5.250 5.250 5.047 0.203 RESID 83 (L): C 174.000 174.000 174.971 -0.971 RESID 83 (L): CA 53.700 53.700 54.098 -0.398 RESID 83 (L): CB 47.100 47.100 45.658 1.442 RESID 83 (L): H 9.080 9.080 8.493 0.587 RESID 84 (T): N 124.200 124.200 123.390 0.810 RESID 84 (T): HA 5.340 5.340 5.026 0.314 RESID 84 (T): C 174.100 174.100 174.238 -0.138 RESID 84 (T): CA 62.700 62.700 61.999 0.701 RESID 84 (T): CB 69.600 69.600 69.653 -0.052 RESID 84 (T): H 9.310 9.310 8.805 0.505 RESID 85 (I): N 121.600 121.600 121.835 -0.235 RESID 85 (I): HA 5.630 5.630 4.989 0.641 RESID 85 (I): C 175.000 175.000 174.062 0.938 RESID 85 (I): CA 59.300 59.300 58.474 0.826 RESID 85 (I): CB 40.900 40.900 41.409 -0.509 RESID 85 (I): H 9.700 9.700 8.977 0.723 RESID 86 (S): N 117.900 117.900 114.907 2.993 RESID 86 (S): HA 5.270 5.270 4.964 0.306 RESID 86 (S): C 172.200 172.200 173.351 -1.151 RESID 86 (S): CA 57.600 57.600 57.063 0.537 RESID 86 (S): CB 65.700 65.700 65.699 0.001 RESID 86 (S): H 9.290 9.290 8.876 0.414 RESID 87 (W): N 120.000 120.000 129.713 -9.713 RESID 87 (W): HA 5.130 5.130 5.286 -0.156 RESID 87 (W): C 175.500 175.500 173.872 1.628 RESID 87 (W): CA 57.900 57.900 56.512 1.388 RESID 87 (W): CB 31.500 31.500 32.344 -0.844 RESID 87 (W): H 7.790 7.790 9.085 -1.295 RESID 88 (V): N 132.200 132.200 127.702 4.498 RESID 88 (V): HA 4.460 4.460 4.362 0.098 RESID 88 (V): C 175.100 175.100 173.606 1.494 RESID 88 (V): CA 62.000 62.000 60.622 1.378 RESID 88 (V): CB 32.500 32.500 33.714 -1.214 RESID 88 (V): H 9.620 9.620 8.084 1.536 RESID 89 (Y): N 130.300 130.300 124.818 5.482 RESID 89 (Y): HA 4.440 4.440 4.656 -0.216 RESID 89 (Y): C 173.900 173.900 174.125 -0.225 RESID 89 (Y): CA 56.800 56.800 56.892 -0.092 RESID 89 (Y): CB 42.100 42.100 42.374 -0.274 RESID 89 (Y): H 9.670 9.670 8.151 1.519 RESID 90 (E): N 127.100 127.100 125.558 1.542 RESID 90 (E): HA 3.940 3.940 4.176 -0.236 RESID 90 (E): C 176.700 176.700 176.992 -0.292 RESID 90 (E): CA 58.300 58.300 57.866 0.434 RESID 90 (E): CB 29.200 29.200 28.130 1.070 RESID 90 (E): H 8.080 8.080 8.578 -0.498 RESID 91 (G): N 113.100 113.100 113.851 -0.751 RESID 91 (G): C 173.900 173.900 174.152 -0.252 RESID 91 (G): CA 45.200 45.200 45.071 0.129 RESID 91 (G): H 8.850 8.850 8.636 0.214 RESID 92 (K): N 120.100 120.100 122.575 -2.475 RESID 92 (K): HA 4.990 4.990 5.005 -0.015 RESID 92 (K): CA 52.500 52.500 52.801 -0.301 RESID 92 (K): CB 33.200 33.200 31.948 1.252 RESID 92 (K): H 8.270 8.270 7.558 0.712 RESID 93 (P): HA 4.620 4.620 4.343 0.277 RESID 93 (P): C 176.700 176.700 177.097 -0.397 RESID 93 (P): CA 62.400 62.400 64.758 -2.358 RESID 93 (P): CB 31.400 31.400 32.328 -0.928 RESID 94 (D): N 124.500 124.500 116.624 7.876 RESID 94 (D): HA 4.860 4.860 5.101 -0.241 RESID 94 (D): C 177.100 177.100 174.526 2.574 RESID 94 (D): CA 55.900 55.900 53.998 1.902 RESID 94 (D): CB 40.500 40.500 43.300 -2.800 RESID 94 (D): H 8.850 8.850 8.386 0.464 RESID 95 (S): N 118.600 118.600 116.820 1.780 RESID 95 (S): HA 5.280 5.280 5.209 0.071 RESID 95 (S): C 173.700 173.700 172.466 1.234 RESID 95 (S): CA 57.900 57.900 57.132 0.768 RESID 95 (S): CB 65.600 65.600 67.633 -2.033 RESID 95 (S): H 9.260 9.260 8.637 0.623 RESID 96 (E): N 124.100 124.100 123.316 0.784 RESID 96 (E): HA 5.180 5.180 5.017 0.163 RESID 96 (E): C 172.400 172.400 174.909 -2.509 RESID 96 (E): CA 57.200 57.200 54.968 2.232 RESID 96 (E): CB 36.100 36.100 32.631 3.469 RESID 96 (E): H 8.620 8.620 8.472 0.148 RESID 97 (V): N 128.100 128.100 126.558 1.542 RESID 97 (V): HA 4.770 4.770 4.738 0.032 RESID 97 (V): C 173.100 173.100 174.586 -1.486 RESID 97 (V): CA 60.100 60.100 60.626 -0.526 RESID 97 (V): CB 34.200 34.200 33.806 0.394 RESID 97 (V): H 9.180 9.180 8.100 1.080 RESID 98 (E): N 126.200 126.200 121.884 4.316 RESID 98 (E): HA 5.580 5.580 5.124 0.456 RESID 98 (E): C 172.100 172.100 174.052 -1.952 RESID 98 (E): CA 54.200 54.200 54.221 -0.021 RESID 98 (E): CB 35.200 35.200 33.870 1.330 RESID 98 (E): H 9.300 9.300 8.699 0.601 RESID 99 (L): N 128.600 128.600 121.507 7.093 RESID 99 (L): HA 5.080 5.080 4.991 0.089 RESID 99 (L): C 175.100 175.100 175.225 -0.125 RESID 99 (L): CA 52.700 52.700 53.345 -0.645 RESID 99 (L): CB 46.400 46.400 46.663 -0.263 RESID 99 (L): H 9.330 9.330 8.502 0.828 RESID 100 (R): N 124.700 124.700 125.691 -0.991 RESID 100 (R): HA 5.390 5.390 5.000 0.390 RESID 100 (R): C 175.400 175.400 174.419 0.981 RESID 100 (R): CA 54.600 54.600 54.618 -0.018 RESID 100 (R): CB 34.100 34.100 32.402 1.698 RESID 100 (R): H 9.430 9.430 8.199 1.231 RESID 101 (L): N 122.900 122.900 127.679 -4.779 RESID 101 (L): HA 5.620 5.620 5.598 0.022 RESID 101 (L): C 177.100 177.100 175.797 1.303 RESID 101 (L): CA 53.000 53.000 53.837 -0.837 RESID 101 (L): CB 44.900 44.900 44.154 0.746 RESID 101 (L): H 9.120 9.120 8.692 0.428 RESID 102 (S): N 113.800 113.800 115.315 -1.515 RESID 102 (S): HA 4.690 4.690 4.545 0.145 RESID 102 (S): C 172.700 172.700 172.535 0.165 RESID 102 (S): CA 57.000 57.000 57.639 -0.639 RESID 102 (S): CB 65.700 65.700 65.979 -0.279 RESID 102 (S): H 8.770 8.770 8.457 0.313 RESID 103 (E): N 123.400 123.400 126.164 -2.764 RESID 103 (E): HA 4.440 4.440 4.391 0.049 RESID 103 (E): C 176.600 176.600 176.085 0.515 RESID 103 (E): CA 57.500 57.500 57.285 0.215 RESID 103 (E): CB 30.200 30.200 30.384 -0.183 RESID 103 (E): H 9.200 9.200 8.673 0.527 RESID 104 (E): N 126.500 126.500 124.357 2.143 RESID 104 (E): HA 4.450 4.450 4.518 -0.068 RESID 104 (E): C 175.600 175.600 176.140 -0.540 RESID 104 (E): CA 55.700 55.700 55.928 -0.228 RESID 104 (E): CB 31.300 31.300 32.041 -0.741 RESID 104 (E): H 8.110 8.110 8.705 -0.595 RESID 105 (G): N 118.000 118.000 115.016 2.984 RESID 105 (G): C 174.700 174.700 173.792 0.908 RESID 105 (G): CA 47.100 47.100 45.295 1.805 RESID 105 (G): H 9.030 9.030 8.493 0.537 RESID 106 (D): N 126.200 126.200 125.529 0.671 RESID 106 (D): HA 4.750 4.750 4.817 -0.067 RESID 106 (D): C 175.600 175.600 175.248 0.352 RESID 106 (D): CA 54.300 54.300 54.000 0.300 RESID 106 (D): CB 40.800 40.800 40.492 0.308 RESID 106 (D): H 8.800 8.800 8.683 0.117 RESID 107 (G): N 109.500 109.500 106.100 3.400 RESID 107 (G): C 174.400 174.400 172.349 2.051 RESID 107 (G): CA 44.800 44.800 45.418 -0.618 RESID 107 (G): H 8.040 8.040 7.254 0.786 RESID 108 (T): N 120.400 120.400 115.557 4.843 RESID 108 (T): HA 4.970 4.970 4.807 0.163 RESID 108 (T): C 173.000 173.000 172.521 0.479 RESID 108 (T): CA 63.500 63.500 62.287 1.213 RESID 108 (T): CB 73.000 73.000 72.611 0.390 RESID 108 (T): H 9.010 9.010 8.282 0.728 RESID 109 (L): N 129.000 129.000 127.628 1.372 RESID 109 (L): HA 4.790 4.790 5.387 -0.597 RESID 109 (L): C 173.500 173.500 174.700 -1.200 RESID 109 (L): CA 54.300 54.300 53.474 0.826 RESID 109 (L): CB 42.900 42.900 44.579 -1.679 RESID 109 (L): H 9.410 9.410 8.623 0.787 RESID 110 (L): N 132.200 132.200 121.817 10.383 RESID 110 (L): HA 4.820 4.820 5.570 -0.750 RESID 110 (L): C 174.100 174.100 175.212 -1.112 RESID 110 (L): CA 54.900 54.900 52.490 2.410 RESID 110 (L): CB 45.300 45.300 45.052 0.248 RESID 110 (L): H 9.430 9.430 8.714 0.716 RESID 111 (E): N 125.800 125.800 121.099 4.701 RESID 111 (E): HA 5.530 5.530 5.167 0.363 RESID 111 (E): C 173.500 173.500 175.253 -1.753 RESID 111 (E): CA 54.500 54.500 54.818 -0.318 RESID 111 (E): CB 33.100 33.100 31.746 1.354 RESID 111 (E): H 8.970 8.970 8.396 0.574 RESID 112 (L): N 127.300 127.300 128.347 -1.047 RESID 112 (L): HA 5.030 5.030 4.883 0.147 RESID 112 (L): C 173.700 173.700 174.911 -1.211 RESID 112 (L): CA 53.200 53.200 53.750 -0.550 RESID 112 (L): CB 45.400 45.400 43.602 1.798 RESID 112 (L): H 8.950 8.950 8.328 0.622 RESID 113 (E): N 127.900 127.900 129.115 -1.215 RESID 113 (E): HA 5.750 5.750 5.168 0.582 RESID 113 (E): C 174.200 174.200 174.830 -0.630 RESID 113 (E): CA 52.900 52.900 54.133 -1.233 RESID 113 (E): CB 33.300 33.300 31.710 1.590 RESID 113 (E): H 9.350 9.350 8.470 0.880 RESID 114 (H): N 128.200 128.200 127.574 0.626 RESID 114 (H): HA 5.240 5.240 4.700 0.540 RESID 114 (H): C 173.900 173.900 173.015 0.885 RESID 114 (H): CA 54.300 54.300 54.355 -0.055 RESID 114 (H): CB 34.600 34.600 32.454 2.146 RESID 114 (H): H 8.770 8.770 8.240 0.530 RESID 115 (A): N 128.600 128.600 130.881 -2.281 RESID 115 (A): HA 5.150 5.150 5.551 -0.401 RESID 115 (A): C 175.400 175.400 175.739 -0.339 RESID 115 (A): CA 50.100 50.100 50.339 -0.239 RESID 115 (A): CB 22.500 22.500 21.454 1.046 RESID 115 (A): H 9.360 9.360 8.387 0.973 RESID 116 (T): N 115.800 115.800 118.662 -2.862 RESID 116 (T): HA 4.960 4.960 5.055 -0.095 RESID 116 (T): C 172.200 172.200 175.452 -3.252 RESID 116 (T): CA 58.800 58.800 59.288 -0.488 RESID 116 (T): CB 69.200 69.200 70.781 -1.581 RESID 116 (T): H 8.760 8.760 8.257 0.503 RESID 117 (T): N 116.000 116.000 115.806 0.194 RESID 117 (T): HA 4.390 4.390 4.524 -0.134 RESID 117 (T): C 174.400 174.400 175.395 -0.995 RESID 117 (T): CA 62.900 62.900 62.686 0.214 RESID 117 (T): CB 68.800 68.800 69.183 -0.383 RESID 117 (T): H 8.460 8.460 8.884 -0.424 RESID 118 (S): N 116.400 116.400 118.502 -2.102 RESID 118 (S): HA 4.890 4.890 4.579 0.311 RESID 118 (S): C 174.700 174.700 174.340 0.360 RESID 118 (S): CA 55.400 55.400 59.098 -3.698 RESID 118 (S): CB 63.000 63.000 64.273 -1.273 RESID 118 (S): H 7.730 7.730 7.653 0.077 RESID 119 (E): N 130.300 130.300 127.305 2.995 RESID 119 (E): HA 3.940 3.940 4.051 -0.111 RESID 119 (E): C 178.400 178.400 178.462 -0.062 RESID 119 (E): CA 59.900 59.900 59.791 0.109 RESID 119 (E): CB 29.700 29.700 29.414 0.286 RESID 119 (E): H 9.000 9.000 9.175 -0.175 RESID 120 (Q): N 117.300 117.300 118.377 -1.077 RESID 120 (Q): HA 4.120 4.120 4.039 0.081 RESID 120 (Q): C 177.900 177.900 177.880 0.020 RESID 120 (Q): CA 58.400 58.400 58.771 -0.371 RESID 120 (Q): CB 28.000 28.000 28.041 -0.041 RESID 120 (Q): H 8.410 8.410 8.525 -0.115 RESID 121 (M): N 118.300 118.300 119.883 -1.583 RESID 121 (M): HA 4.240 4.240 4.218 0.022 RESID 121 (M): C 176.400 176.400 178.155 -1.755 RESID 121 (M): CA 57.300 57.300 58.401 -1.101 RESID 121 (M): CB 32.400 32.400 32.200 0.200 RESID 121 (M): H 7.640 7.640 8.131 -0.491 RESID 122 (L): N 118.700 118.700 119.323 -0.623 RESID 122 (L): HA 3.630 3.630 3.804 -0.174 RESID 122 (L): C 177.100 177.100 179.065 -1.965 RESID 122 (L): CA 58.300 58.300 57.784 0.516 RESID 122 (L): CB 41.900 41.900 41.613 0.287 RESID 122 (L): H 7.470 7.470 7.764 -0.294 RESID 123 (V): N 114.600 114.600 118.363 -3.763 RESID 123 (V): HA 3.360 3.360 3.542 -0.182 RESID 123 (V): C 176.700 176.700 178.079 -1.379 RESID 123 (V): CA 66.600 66.600 66.136 0.464 RESID 123 (V): CB 31.800 31.800 30.778 1.022 RESID 123 (V): H 7.040 7.040 7.465 -0.425 RESID 124 (E): N 116.700 116.700 120.122 -3.422 RESID 124 (E): HA 3.900 3.900 3.862 0.038 RESID 124 (E): C 180.700 180.700 178.919 1.781 RESID 124 (E): CA 59.300 59.300 59.948 -0.648 RESID 124 (E): CB 29.900 29.900 29.696 0.204 RESID 124 (E): H 7.200 7.200 8.131 -0.931 RESID 125 (V): N 114.700 114.700 114.655 0.045 RESID 125 (V): HA 3.930 3.930 3.673 0.257 RESID 125 (V): C 177.900 177.900 177.994 -0.094 RESID 125 (V): CA 63.800 63.800 64.903 -1.103 RESID 125 (V): CB 30.400 30.400 30.104 0.296 RESID 125 (V): H 8.620 8.620 7.989 0.631 RESID 126 (G): N 112.200 112.200 109.175 3.025 RESID 126 (G): C 174.800 174.800 175.588 -0.788 RESID 126 (G): CA 47.200 47.200 46.525 0.675 RESID 126 (G): H 7.750 7.750 7.672 0.078 RESID 127 (V): N 119.100 119.100 122.609 -3.509 RESID 127 (V): HA 3.510 3.510 3.820 -0.309 RESID 127 (V): C 179.100 179.100 178.044 1.056 RESID 127 (V): CA 67.400 67.400 64.982 2.418 RESID 127 (V): CB 32.500 32.500 31.055 1.445 RESID 127 (V): H 7.680 7.680 7.530 0.150 RESID 128 (G): N 106.300 106.300 107.528 -1.228 RESID 128 (G): C 177.900 177.900 175.995 1.905 RESID 128 (G): CA 47.300 47.300 47.336 -0.036 RESID 128 (G): H 8.210 8.210 8.305 -0.095 RESID 129 (W): N 122.500 122.500 121.012 1.488 RESID 129 (W): HA 4.890 4.890 4.246 0.644 RESID 129 (W): C 179.100 179.100 178.283 0.817 RESID 129 (W): CA 59.800 59.800 59.412 0.388 RESID 129 (W): CB 30.100 30.100 29.403 0.697 RESID 129 (W): H 8.880 8.880 7.463 1.417 RESID 130 (E): N 119.000 119.000 119.540 -0.540 RESID 130 (E): HA 4.020 4.020 4.131 -0.111 RESID 130 (E): C 179.300 179.300 179.337 -0.037 RESID 130 (E): CA 62.900 62.900 59.286 3.614 RESID 130 (E): CB 30.600 30.600 29.579 1.021 RESID 130 (E): H 8.210 8.210 7.655 0.555 RESID 131 (M): N 117.100 117.100 118.137 -1.037 RESID 131 (M): HA 4.330 4.330 4.237 0.093 RESID 131 (M): C 178.500 178.500 178.437 0.063 RESID 131 (M): CA 57.700 57.700 58.773 -1.073 RESID 131 (M): CB 30.600 30.600 32.680 -2.080 RESID 131 (M): H 8.210 8.210 8.319 -0.109 RESID 132 (A): N 121.400 121.400 124.494 -3.094 RESID 132 (A): HA 4.720 4.720 4.560 0.160 RESID 132 (A): C 180.900 180.900 179.888 1.012 RESID 132 (A): CA 55.700 55.700 55.275 0.425 RESID 132 (A): CB 18.200 18.200 18.705 -0.505 RESID 132 (A): H 7.910 7.910 7.854 0.056 RESID 133 (L): N 117.200 117.200 118.647 -1.447 RESID 133 (L): HA 4.150 4.150 3.883 0.267 RESID 133 (L): C 180.300 180.300 179.042 1.258 RESID 133 (L): CA 57.300 57.300 57.789 -0.489 RESID 133 (L): CB 40.600 40.600 40.327 0.273 RESID 133 (L): H 9.190 9.190 8.741 0.449 RESID 134 (D): N 122.600 122.600 120.277 2.323 RESID 134 (D): HA 4.580 4.580 4.624 -0.044 RESID 134 (D): C 179.900 179.900 178.920 0.980 RESID 134 (D): CA 57.800 57.800 56.968 0.832 RESID 134 (D): CB 39.800 39.800 40.730 -0.930 RESID 134 (D): H 7.930 7.930 7.758 0.172 RESID 135 (F): N 119.300 119.300 118.225 1.075 RESID 135 (F): HA 4.580 4.580 4.421 0.159 RESID 135 (F): C 178.000 178.000 177.806 0.194 RESID 135 (F): CA 61.700 61.700 61.067 0.633 RESID 135 (F): CB 39.400 39.400 39.021 0.379 RESID 135 (F): H 7.690 7.690 7.996 -0.306 RESID 136 (L): N 124.400 124.400 122.937 1.463 RESID 136 (L): HA 3.200 3.200 3.665 -0.465 RESID 136 (L): C 178.800 178.800 178.221 0.579 RESID 136 (L): CA 58.400 58.400 57.190 1.210 RESID 136 (L): CB 38.800 38.800 40.692 -1.892 RESID 136 (L): H 7.930 7.930 8.030 -0.100 RESID 137 (G): N 104.200 104.200 106.237 -2.037 RESID 137 (G): C 176.100 176.100 176.390 -0.290 RESID 137 (G): CA 47.900 47.900 47.536 0.364 RESID 137 (G): H 8.340 8.340 8.395 -0.055 RESID 138 (M): N 119.300 119.300 120.677 -1.377 RESID 138 (M): HA 4.090 4.090 4.239 -0.149 RESID 138 (M): C 177.700 177.700 177.633 0.067 RESID 138 (M): CA 59.400 59.400 57.221 2.179 RESID 138 (M): CB 34.500 34.500 31.830 2.670 RESID 138 (M): H 7.550 7.550 7.639 -0.089 RESID 139 (F): N 120.400 120.400 118.870 1.530 RESID 139 (F): HA 4.380 4.380 4.337 0.043 RESID 139 (F): C 179.100 179.100 177.460 1.640 RESID 139 (F): CA 60.800 60.800 60.853 -0.053 RESID 139 (F): CB 39.200 39.200 39.183 0.017 RESID 139 (F): H 8.600 8.600 7.795 0.805 RESID 140 (I): N 121.300 121.300 117.675 3.625 RESID 140 (I): HA 3.420 3.420 3.627 -0.207 RESID 140 (I): C 177.500 177.500 176.477 1.023 RESID 140 (I): CA 63.100 63.100 63.989 -0.889 RESID 140 (I): CB 37.100 37.100 38.549 -1.449 RESID 140 (I): H 8.780 8.780 7.622 1.158 RESID 141 (R): N 116.500 116.500 120.300 -3.800 RESID 141 (R): HA 4.220 4.220 4.464 -0.244 RESID 141 (R): C 176.700 176.700 174.892 1.808 RESID 141 (R): CA 57.500 57.500 55.841 1.659 RESID 141 (R): CB 31.500 31.500 31.239 0.261 RESID 141 (R): H 7.730 7.730 7.963 -0.233 RESID 142 (G): N 106.800 106.800 109.642 -2.842 RESID 142 (G): C 174.900 174.900 173.812 1.088 RESID 142 (G): CA 45.700 45.700 44.824 0.876 RESID 142 (G): H 7.570 7.570 8.596 -1.026 RESID 143 (D): N 119.400 119.400 119.530 -0.130 RESID 143 (D): HA 4.780 4.780 4.273 0.507 RESID 143 (D): C 175.400 175.400 174.545 0.855 RESID 143 (D): CA 54.200 54.200 54.906 -0.706 RESID 143 (D): CB 42.100 42.100 40.419 1.681 RESID 143 (D): H 8.290 8.290 8.136 0.154 RESID 144 (L): N 121.300 121.300 125.774 -4.474 RESID 144 (L): HA 4.810 4.810 4.900 -0.090 RESID 144 (L): CA 52.800 52.800 51.936 0.864 RESID 144 (L): CB 42.500 42.500 43.685 -1.185 RESID 144 (L): H 8.010 8.010 8.373 -0.363 RESID 145 (P): HA 4.480 4.480 4.641 -0.161 RESID 145 (P): C 177.600 177.600 177.206 0.394 RESID 145 (P): CA 63.500 63.500 63.859 -0.360 RESID 145 (P): CB 32.200 32.200 32.532 -0.332 RESID 146 (G): N 108.900 108.900 106.402 2.498 RESID 146 (G): C 174.300 174.300 173.456 0.844 RESID 146 (G): CA 45.100 45.100 45.009 0.091 RESID 146 (G): H 8.530 8.530 7.759 0.771 RESID 147 (G): N 108.800 108.800 109.623 -0.823 RESID 147 (G): CA 44.500 44.500 44.458 0.042 RESID 147 (G): H 8.080 8.080 7.845 0.235 RESID 148 (P): HA 4.440 4.440 4.502 -0.062 RESID 148 (P): C 176.800 176.800 176.337 0.463 RESID 148 (P): CA 63.000 63.000 62.421 0.579 RESID 148 (P): CB 32.100 32.100 32.343 -0.243 RESID 149 (V): N 121.400 121.400 117.756 3.644 RESID 149 (V): HA 4.390 4.390 4.118 0.272 RESID 149 (V): CA 59.800 59.800 61.661 -1.861 RESID 149 (V): CB 32.600 32.600 31.573 1.026 RESID 149 (V): H 8.220 8.220 8.100 0.120 RESID 150 (P): HA 4.380 4.380 4.318 0.062 RESID 150 (P): C 177.200 177.200 176.842 0.358 RESID 150 (P): CA 63.300 63.300 64.094 -0.794 RESID 150 (P): CB 32.100 32.100 32.498 -0.399 RESID 151 (E): N 120.700 120.700 118.165 2.535 RESID 151 (E): HA 4.170 4.170 4.441 -0.271 RESID 151 (E): CA 57.400 57.400 56.165 1.235 RESID 151 (E): CB 29.900 29.900 29.965 -0.065 RESID 151 (E): H 8.620 8.620 8.056 0.564 RESID 152 (D): N 119.900 119.900 125.121 -5.221 RESID 152 (D): HA 4.570 4.570 4.519 0.051 RESID 152 (D): C 176.000 176.000 176.765 -0.765 RESID 152 (D): CA 54.200 54.200 54.832 -0.632 RESID 152 (D): CB 41.000 41.000 41.037 -0.037 RESID 152 (D): H 8.250 8.250 8.575 -0.325 RESID 153 (A): N 124.000 124.000 118.819 5.181 RESID 153 (A): HA 4.270 4.270 3.983 0.287 RESID 153 (A): C 177.400 177.400 176.482 0.918 RESID 153 (A): CA 52.700 52.700 52.711 -0.010 RESID 153 (A): CB 19.200 19.200 17.277 1.923 RESID 153 (A): H 8.040 8.040 7.957 0.083 RESID 154 (A): N 122.600 122.600 121.200 1.400 RESID 154 (A): HA 4.260 4.260 4.508 -0.248 RESID 154 (A): C 177.900 177.900 176.965 0.935 RESID 154 (A): CA 52.600 52.600 51.533 1.067 RESID 154 (A): CB 19.300 19.300 18.145 1.155 RESID 154 (A): H 8.190 8.190 8.131 0.059 RESID 155 (E): N 119.400 119.400 124.137 -4.737 RESID 155 (E): HA 4.220 4.220 4.433 -0.213 RESID 155 (E): C 176.200 176.200 176.683 -0.483 RESID 155 (E): CA 56.500 56.500 57.168 -0.668 RESID 155 (E): CB 30.300 30.300 31.073 -0.773 RESID 155 (E): H 8.190 8.190 8.045 0.145 RESID 156 (E): N 121.000 121.000 119.192 1.808 RESID 156 (E): HA 4.240 4.240 4.561 -0.321 RESID 156 (E): C 175.800 175.800 175.353 0.447 RESID 156 (E): CA 56.300 56.300 56.430 -0.130 RESID 156 (E): CB 30.300 30.300 28.409 1.891 RESID 156 (E): H 8.230 8.230 8.526 -0.296 RESID 157 (F): N 121.400 121.400 123.914 -2.514 RESID 157 (F): HA 4.590 4.590 4.517 0.073 RESID 157 (F): C 175.100 175.100 174.356 0.744 RESID 157 (F): CA 57.700 57.700 59.089 -1.389 RESID 157 (F): CB 39.900 39.900 40.463 -0.563 RESID 157 (F): H 8.240 8.240 8.399 -0.159 RESID 158 (E): N 124.400 124.400 121.679 2.721 RESID 158 (E): HA 4.600 4.600 4.745 -0.145 RESID 158 (E): CA 53.700 53.700 53.340 0.360 RESID 158 (E): CB 30.400 30.400 30.960 -0.560 RESID 158 (E): H 8.130 8.130 8.380 -0.250 RESID 159 (P): HA 4.460 4.460 4.574 -0.114 RESID 159 (P): C 176.200 176.200 176.283 -0.083 RESID 159 (P): CA 62.800 62.800 63.226 -0.426 RESID 159 (P): CB 32.300 32.300 31.884 0.416 RESID 160 (S): N 118.600 118.600 122.828 -4.228 RESID 160 (S): HA 4.780 4.780 4.767 0.013 RESID 160 (S): CA 56.200 56.200 55.753 0.447 RESID 160 (S): CB 63.200 63.200 63.044 0.156 RESID 160 (S): H 8.290 8.290 8.005 0.285 RESID 161 (P): HA 4.350 4.350 4.158 0.192 RESID 161 (P): C 179.400 179.400 179.037 0.363 RESID 161 (P): CA 65.500 65.500 65.506 -0.006 RESID 161 (P): CB 31.700 31.700 32.016 -0.316 RESID 162 (E): N 118.300 118.300 118.477 -0.177 RESID 162 (E): HA 4.160 4.160 4.165 -0.005 RESID 162 (E): C 178.300 178.300 178.986 -0.686 RESID 162 (E): CA 59.300 59.300 59.411 -0.111 RESID 162 (E): CB 29.400 29.400 29.518 -0.118 RESID 162 (E): H 8.540 8.540 8.507 0.033 RESID 163 (M): N 119.400 119.400 118.832 0.568 RESID 163 (M): HA 4.260 4.260 4.267 -0.007 RESID 163 (M): C 179.200 179.200 178.593 0.607 RESID 163 (M): CA 58.200 58.200 57.872 0.328 RESID 163 (M): CB 32.500 32.500 32.041 0.459 RESID 163 (M): H 7.830 7.830 8.202 -0.372 RESID 164 (M): N 119.300 119.300 118.296 1.004 RESID 164 (M): HA 4.260 4.260 4.188 0.072 RESID 164 (M): C 178.600 178.600 178.654 -0.054 RESID 164 (M): CA 58.200 58.200 59.109 -0.909 RESID 164 (M): CB 31.900 31.900 32.264 -0.364 RESID 164 (M): H 8.320 8.320 8.095 0.225 RESID 165 (R): N 121.200 121.200 120.401 0.799 RESID 165 (R): HA 4.160 4.160 4.060 0.100 RESID 165 (R): C 178.800 178.800 178.468 0.332 RESID 165 (R): CA 59.400 59.400 58.873 0.527 RESID 165 (R): CB 29.900 29.900 29.259 0.641 RESID 165 (R): H 8.020 8.020 7.620 0.400 RESID 166 (I): N 120.500 120.500 119.049 1.451 RESID 166 (I): HA 3.920 3.920 3.679 0.241 RESID 166 (I): C 178.500 178.500 178.155 0.345 RESID 166 (I): CA 64.500 64.500 64.496 0.004 RESID 166 (I): CB 37.900 37.900 36.797 1.103 RESID 166 (I): H 8.110 8.110 8.171 -0.061 RESID 167 (S): N 116.300 116.300 115.588 0.712 RESID 167 (S): HA 4.240 4.240 4.185 0.055 RESID 167 (S): C 177.300 177.300 177.224 0.076 RESID 167 (S): CA 62.500 62.500 61.335 1.165 RESID 167 (S): CB 62.800 62.800 63.217 -0.417 RESID 167 (S): H 8.290 8.290 8.059 0.231 RESID 168 (Q): N 123.300 123.300 121.302 1.998 RESID 168 (Q): HA 4.110 4.110 4.064 0.046 RESID 168 (Q): C 178.600 178.600 178.787 -0.187 RESID 168 (Q): CA 59.200 59.200 58.518 0.682 RESID 168 (Q): CB 28.000 28.000 27.886 0.114 RESID 168 (Q): H 8.080 8.080 8.091 -0.011 RESID 169 (E): N 121.200 121.200 119.856 1.344 RESID 169 (E): HA 4.090 4.090 4.014 0.076 RESID 169 (E): C 180.500 180.500 179.171 1.329 RESID 169 (E): CA 59.500 59.500 59.362 0.138 RESID 169 (E): CB 29.700 29.700 29.171 0.530 RESID 169 (E): H 8.380 8.380 8.317 0.063 RESID 170 (R): N 120.800 120.800 118.698 2.102 RESID 170 (R): HA 4.010 4.010 4.190 -0.180 RESID 170 (R): C 178.100 178.100 179.127 -1.027 RESID 170 (R): CA 59.900 59.900 58.397 1.503 RESID 170 (R): CB 30.600 30.600 29.805 0.795 RESID 170 (R): H 8.670 8.670 7.597 1.073 RESID 171 (G): N 108.200 108.200 107.451 0.749 RESID 171 (G): C 176.600 176.600 176.198 0.402 RESID 171 (G): CA 47.800 47.800 47.213 0.587 RESID 171 (G): H 8.550 8.550 8.718 -0.168 RESID 172 (E): N 121.900 121.900 121.512 0.388 RESID 172 (E): HA 4.110 4.110 4.108 0.002 RESID 172 (E): C 179.300 179.300 178.817 0.483 RESID 172 (E): CA 59.300 59.300 58.482 0.818 RESID 172 (E): CB 29.300 29.300 29.317 -0.017 RESID 172 (E): H 8.190 8.190 8.293 -0.103 RESID 173 (A): N 123.500 123.500 122.566 0.934 RESID 173 (A): HA 4.150 4.150 4.063 0.087 RESID 173 (A): C 181.500 181.500 179.471 2.029 RESID 173 (A): CA 55.000 55.000 54.509 0.491 RESID 173 (A): CB 17.100 17.100 17.989 -0.889 RESID 173 (A): H 7.800 7.800 7.549 0.251 RESID 174 (W): N 118.100 118.100 118.108 -0.008 RESID 174 (W): HA 4.540 4.540 4.327 0.213 RESID 174 (W): C 178.500 178.500 177.993 0.507 RESID 174 (W): CA 60.600 60.600 60.079 0.521 RESID 174 (W): CB 30.800 30.800 29.381 1.419 RESID 174 (W): H 8.400 8.400 8.278 0.122 RESID 175 (A): N 121.700 121.700 121.628 0.072 RESID 175 (A): HA 3.920 3.920 3.922 -0.002 RESID 175 (A): C 179.600 179.600 178.514 1.086 RESID 175 (A): CA 55.600 55.600 54.307 1.293 RESID 175 (A): CB 17.900 17.900 17.715 0.185 RESID 175 (A): H 8.800 8.800 8.216 0.584 RESID 176 (A): N 119.000 119.000 121.194 -2.194 RESID 176 (A): HA 4.190 4.190 4.052 0.138 RESID 176 (A): C 180.300 180.300 178.871 1.429 RESID 176 (A): CA 54.800 54.800 54.639 0.161 RESID 176 (A): CB 17.900 17.900 18.510 -0.610 RESID 176 (A): H 7.860 7.860 7.600 0.260 RESID 177 (L): N 118.500 118.500 118.951 -0.451 RESID 177 (L): HA 4.210 4.210 3.981 0.229 RESID 177 (L): C 179.400 179.400 179.006 0.394 RESID 177 (L): CA 57.600 57.600 57.500 0.100 RESID 177 (L): CB 42.700 42.700 41.914 0.786 RESID 177 (L): H 7.460 7.460 7.517 -0.057 RESID 178 (V): N 118.500 118.500 118.735 -0.235 RESID 178 (V): HA 3.660 3.660 3.611 0.049 RESID 178 (V): C 177.600 177.600 177.362 0.238 RESID 178 (V): CA 66.000 66.000 65.991 0.009 RESID 178 (V): CB 32.400 32.400 32.070 0.330 RESID 178 (V): H 8.640 8.640 8.036 0.604 RESID 179 (H): N 116.000 116.000 116.250 -0.250 RESID 179 (H): HA 4.780 4.780 4.515 0.265 RESID 179 (H): C 175.300 175.300 177.520 -2.220 RESID 179 (H): CA 56.200 56.200 57.946 -1.746 RESID 179 (H): CB 28.500 28.500 29.820 -1.319 RESID 179 (H): H 8.150 8.150 7.758 0.392 RESID 180 (S): N 115.000 115.000 114.819 0.181 RESID 180 (S): HA 4.480 4.480 4.478 0.002 RESID 180 (S): C 175.100 175.100 175.520 -0.420 RESID 180 (S): CA 59.500 59.500 59.908 -0.408 RESID 180 (S): CB 64.000 64.000 63.855 0.145 RESID 180 (S): H 7.820 7.820 7.773 0.047 RESID 181 (G): N 111.100 111.100 109.734 1.366 RESID 181 (G): C 173.400 173.400 173.296 0.104 RESID 181 (G): CA 45.500 45.500 44.784 0.716 RESID 181 (G): H 8.330 8.330 7.768 0.562 N HA C CA CB H RESID 3 (S): -0.941 0.214 -1.077 -0.635 0.306 -0.109 RESID 4 (G): 2.111 ----- 1.191 -0.134 ----- -0.321 RESID 5 (Q): 0.223 -0.859 1.385 1.401 -2.073 0.459 RESID 6 (A): -2.750 -0.389 1.547 0.992 -1.914 0.221 RESID 7 (T): -1.988 -0.669 -0.783 1.495 0.828 -0.322 RESID 8 (E): -0.721 -0.096 -0.971 0.145 0.600 0.192 RESID 9 (R): -1.376 0.052 -0.235 -0.231 0.244 -0.498 RESID 10 (A): 2.772 0.017 -1.063 -0.402 1.118 0.936 RESID 11 (L): -1.944 0.263 2.267 -0.593 -1.314 -0.092 RESID 12 (G): 5.273 ----- 2.777 -0.992 ----- 0.053 RESID 13 (R): 1.541 0.325 0.285 1.020 0.881 -0.168 RESID 14 (R): -1.877 -0.108 -0.588 -0.044 1.759 -0.145 RESID 15 (T): -0.824 -0.003 -0.584 0.849 0.065 0.358 RESID 16 (I): -0.027 0.087 ----- 1.872 0.547 0.543 RESID 17 (P): ----- -0.035 1.183 1.681 -0.571 ----- RESID 18 (A): -3.836 -0.126 -0.486 0.996 0.575 0.019 RESID 19 (G): -0.181 ----- -0.647 -0.340 ----- 0.705 RESID 20 (E): -0.221 0.120 -0.289 0.884 0.023 -0.196 RESID 21 (A): 1.284 0.223 0.383 -0.861 2.158 0.581 RESID 22 (R): 1.571 0.243 -1.820 1.359 -0.859 -0.048 RESID 23 (S): -0.120 0.078 0.709 -0.845 0.812 -0.377 RESID 24 (I): -5.559 0.238 0.962 -2.024 0.780 -0.480 RESID 25 (I): -5.147 0.378 0.054 0.688 1.011 0.704 RESID 26 (I): -0.421 0.251 0.112 -0.683 3.596 0.909 RESID 27 (R): -3.719 0.594 1.173 -0.620 0.571 0.009 RESID 28 (Q): 0.361 -0.577 -0.272 -0.550 1.719 0.986 RESID 29 (R): -3.137 0.120 0.012 0.542 -0.118 0.528 RESID 30 (Y): -3.992 -0.502 -0.756 -0.032 2.509 0.275 RESID 31 (D): 4.453 0.273 -0.096 -0.337 -1.145 0.746 RESID 32 (A): 2.290 -0.029 ----- 0.861 -0.578 0.413 RESID 33 (P): ----- 0.122 0.442 -0.369 0.148 ----- RESID 34 (V): 3.546 0.255 -0.392 -0.813 0.499 -0.102 RESID 35 (D): -3.015 -0.042 -0.178 -0.274 0.293 -0.226 RESID 36 (E): 1.309 0.012 -0.133 -0.222 0.519 -0.458 RESID 37 (V): 1.258 -0.460 -0.491 0.342 -0.637 -0.027 RESID 38 (W): -2.100 -0.341 2.812 0.511 -0.589 0.361 RESID 39 (S): -0.124 -0.455 -1.235 1.244 -0.262 -0.070 RESID 40 (A): -0.716 -0.271 -2.387 -0.168 0.514 -0.279 RESID 41 (C): -4.446 -0.271 -3.880 0.387 2.245 -0.766 RESID 42 (T): -13.523 -0.072 -1.777 -0.862 2.026 -0.812 RESID 43 (D): -2.900 0.333 ----- -3.478 0.490 0.107 RESID 44 (P): ----- -0.202 -1.758 0.253 0.650 ----- RESID 45 (N): -0.144 0.077 -0.630 -0.547 0.709 -0.593 RESID 46 (R): -0.269 -0.060 -1.309 1.331 1.231 0.311 RESID 47 (I): -0.679 0.561 0.364 -0.086 1.988 1.051 RESID 48 (N): -5.372 -0.740 -1.055 -0.305 0.550 -0.674 RESID 49 (R): -2.999 -0.012 -2.060 -2.261 -0.585 -0.048 RESID 50 (W): -2.348 0.053 -1.233 0.109 1.180 -0.325 RESID 51 (F): 8.648 0.193 -0.386 -2.034 -3.295 0.734 RESID 52 (I): 4.845 -0.294 -2.073 -0.733 3.548 -1.114 RESID 53 (E): -2.729 -0.646 ----- 1.173 2.476 -0.162 RESID 54 (P): ----- 0.313 -0.467 -0.191 -0.422 ----- RESID 55 (K): -4.690 0.417 -0.855 -1.478 2.403 0.092 RESID 56 (G): -2.713 ----- -2.429 0.667 ----- 0.361 RESID 57 (D): 2.090 0.218 -2.032 -4.151 -1.115 -0.357 RESID 58 (L): 8.884 0.294 -1.275 -0.988 -2.216 0.616 RESID 59 (R): 4.718 0.072 ----- 1.041 0.182 0.487 RESID 60 (E): -0.668 -0.317 -0.015 2.341 1.309 0.243 RESID 61 (G): 1.949 ----- 0.572 0.830 ----- 0.401 RESID 62 (G): -0.323 ----- 1.851 -0.562 ----- 0.751 RESID 63 (N): 1.571 0.455 -2.444 0.730 -0.538 0.443 RESID 64 (F): -2.217 -0.142 -0.529 1.019 1.646 -0.045 RESID 65 (A): -0.961 -0.169 -0.367 0.610 1.035 0.398 RESID 66 (L): -2.406 0.200 -2.417 -5.662 0.092 -0.195 RESID 67 (Q): 12.563 -0.329 0.862 1.583 -2.520 0.474 RESID 68 (G): 7.245 ----- 0.192 0.291 ----- 0.569 RESID 69 (N): 2.476 0.387 -0.908 0.360 3.758 0.225 RESID 70 (A): 1.555 0.380 -1.299 0.193 0.700 0.656 RESID 71 (S): -6.622 -0.295 -2.209 -0.413 0.411 -0.184 RESID 72 (G): -6.014 ----- 0.192 1.589 ----- -0.821 RESID 73 (D): -1.356 0.466 1.476 -1.185 -1.478 0.500 RESID 74 (I): -0.442 0.186 -0.935 1.159 -0.384 -0.194 RESID 75 (L): 1.136 0.072 0.651 -0.470 -0.476 0.655 RESID 76 (R): 0.517 0.218 1.399 -0.352 0.035 -0.002 RESID 77 (C): 8.784 -0.294 -1.627 -2.138 1.369 1.914 RESID 78 (E): 4.826 0.166 ----- -1.480 -0.492 0.485 RESID 79 (P): ----- -0.996 ----- -1.085 0.388 ----- RESID 80 (P): ----- -1.380 -5.631 1.891 -1.996 ----- RESID 81 (R): -8.206 0.660 0.814 -0.752 3.486 -0.258 RESID 82 (R): 7.452 0.611 -1.379 1.231 0.116 -0.130 RESID 83 (L): 7.599 0.203 -0.971 -0.398 1.442 0.587 RESID 84 (T): 0.810 0.314 -0.138 0.701 -0.052 0.505 RESID 85 (I): -0.235 0.641 0.938 0.826 -0.509 0.723 RESID 86 (S): 2.993 0.306 -1.151 0.537 0.001 0.414 RESID 87 (W): -9.713 -0.156 1.628 1.388 -0.844 -1.295 RESID 88 (V): 4.498 0.098 1.494 1.378 -1.214 1.536 RESID 89 (Y): 5.482 -0.216 -0.225 -0.092 -0.274 1.519 RESID 90 (E): 1.542 -0.236 -0.292 0.434 1.070 -0.498 RESID 91 (G): -0.751 ----- -0.252 0.129 ----- 0.214 RESID 92 (K): -2.475 -0.015 ----- -0.301 1.252 0.712 RESID 93 (P): ----- 0.277 -0.397 -2.358 -0.928 ----- RESID 94 (D): 7.876 -0.241 2.574 1.902 -2.800 0.464 RESID 95 (S): 1.780 0.071 1.234 0.768 -2.033 0.623 RESID 96 (E): 0.784 0.163 -2.509 2.232 3.469 0.148 RESID 97 (V): 1.542 0.032 -1.486 -0.526 0.394 1.080 RESID 98 (E): 4.316 0.456 -1.952 -0.021 1.330 0.601 RESID 99 (L): 7.093 0.089 -0.125 -0.645 -0.263 0.828 RESID 100 (R): -0.991 0.390 0.981 -0.018 1.698 1.231 RESID 101 (L): -4.779 0.022 1.303 -0.837 0.746 0.428 RESID 102 (S): -1.515 0.145 0.165 -0.639 -0.279 0.313 RESID 103 (E): -2.764 0.049 0.515 0.215 -0.183 0.527 RESID 104 (E): 2.143 -0.068 -0.540 -0.228 -0.741 -0.595 RESID 105 (G): 2.984 ----- 0.908 1.805 ----- 0.537 RESID 106 (D): 0.671 -0.067 0.352 0.300 0.308 0.117 RESID 107 (G): 3.400 ----- 2.051 -0.618 ----- 0.786 RESID 108 (T): 4.843 0.163 0.479 1.213 0.390 0.728 RESID 109 (L): 1.372 -0.597 -1.200 0.826 -1.679 0.787 RESID 110 (L): 10.383 -0.750 -1.112 2.410 0.248 0.716 RESID 111 (E): 4.701 0.363 -1.753 -0.318 1.354 0.574 RESID 112 (L): -1.047 0.147 -1.211 -0.550 1.798 0.622 RESID 113 (E): -1.215 0.582 -0.630 -1.233 1.590 0.880 RESID 114 (H): 0.626 0.540 0.885 -0.055 2.146 0.530 RESID 115 (A): -2.281 -0.401 -0.339 -0.239 1.046 0.973 RESID 116 (T): -2.862 -0.095 -3.252 -0.488 -1.581 0.503 RESID 117 (T): 0.194 -0.134 -0.995 0.214 -0.383 -0.424 RESID 118 (S): -2.102 0.311 0.360 -3.698 -1.273 0.077 RESID 119 (E): 2.995 -0.111 -0.062 0.109 0.286 -0.175 RESID 120 (Q): -1.077 0.081 0.020 -0.371 -0.041 -0.115 RESID 121 (M): -1.583 0.022 -1.755 -1.101 0.200 -0.491 RESID 122 (L): -0.623 -0.174 -1.965 0.516 0.287 -0.294 RESID 123 (V): -3.763 -0.182 -1.379 0.464 1.022 -0.425 RESID 124 (E): -3.422 0.038 1.781 -0.648 0.204 -0.931 RESID 125 (V): 0.045 0.257 -0.094 -1.103 0.296 0.631 RESID 126 (G): 3.025 ----- -0.788 0.675 ----- 0.078 RESID 127 (V): -3.509 -0.309 1.056 2.418 1.445 0.150 RESID 128 (G): -1.228 ----- 1.905 -0.036 ----- -0.095 RESID 129 (W): 1.488 0.644 0.817 0.388 0.697 1.417 RESID 130 (E): -0.540 -0.111 -0.037 3.614 1.021 0.555 RESID 131 (M): -1.037 0.093 0.063 -1.073 -2.080 -0.109 RESID 132 (A): -3.094 0.160 1.012 0.425 -0.505 0.056 RESID 133 (L): -1.447 0.267 1.258 -0.489 0.273 0.449 RESID 134 (D): 2.323 -0.044 0.980 0.832 -0.930 0.172 RESID 135 (F): 1.075 0.159 0.194 0.633 0.379 -0.306 RESID 136 (L): 1.463 -0.465 0.579 1.210 -1.892 -0.100 RESID 137 (G): -2.037 ----- -0.290 0.364 ----- -0.055 RESID 138 (M): -1.377 -0.149 0.067 2.179 2.670 -0.089 RESID 139 (F): 1.530 0.043 1.640 -0.053 0.017 0.805 RESID 140 (I): 3.625 -0.207 1.023 -0.889 -1.449 1.158 RESID 141 (R): -3.800 -0.244 1.808 1.659 0.261 -0.233 RESID 142 (G): -2.842 ----- 1.088 0.876 ----- -1.026 RESID 143 (D): -0.130 0.507 0.855 -0.706 1.681 0.154 RESID 144 (L): -4.474 -0.090 ----- 0.864 -1.185 -0.363 RESID 145 (P): ----- -0.161 0.394 -0.360 -0.332 ----- RESID 146 (G): 2.498 ----- 0.844 0.091 ----- 0.771 RESID 147 (G): -0.823 ----- ----- 0.042 ----- 0.235 RESID 148 (P): ----- -0.062 0.463 0.579 -0.243 ----- RESID 149 (V): 3.644 0.272 ----- -1.861 1.026 0.120 RESID 150 (P): ----- 0.062 0.358 -0.794 -0.399 ----- RESID 151 (E): 2.535 -0.271 ----- 1.235 -0.065 0.564 RESID 152 (D): -5.221 0.051 -0.765 -0.632 -0.037 -0.325 RESID 153 (A): 5.181 0.287 0.918 -0.010 1.923 0.083 RESID 154 (A): 1.400 -0.248 0.935 1.067 1.155 0.059 RESID 155 (E): -4.737 -0.213 -0.483 -0.668 -0.773 0.145 RESID 156 (E): 1.808 -0.321 0.447 -0.130 1.891 -0.296 RESID 157 (F): -2.514 0.073 0.744 -1.389 -0.563 -0.159 RESID 158 (E): 2.721 -0.145 ----- 0.360 -0.560 -0.250 RESID 159 (P): ----- -0.114 -0.083 -0.426 0.416 ----- RESID 160 (S): -4.228 0.013 ----- 0.447 0.156 0.285 RESID 161 (P): ----- 0.192 0.363 -0.006 -0.316 ----- RESID 162 (E): -0.177 -0.005 -0.686 -0.111 -0.118 0.033 RESID 163 (M): 0.568 -0.007 0.607 0.328 0.459 -0.372 RESID 164 (M): 1.004 0.072 -0.054 -0.909 -0.364 0.225 RESID 165 (R): 0.799 0.100 0.332 0.527 0.641 0.400 RESID 166 (I): 1.451 0.241 0.345 0.004 1.103 -0.061 RESID 167 (S): 0.712 0.055 0.076 1.165 -0.417 0.231 RESID 168 (Q): 1.998 0.046 -0.187 0.682 0.114 -0.011 RESID 169 (E): 1.344 0.076 1.329 0.138 0.530 0.063 RESID 170 (R): 2.102 -0.180 -1.027 1.503 0.795 1.073 RESID 171 (G): 0.749 ----- 0.402 0.587 ----- -0.168 RESID 172 (E): 0.388 0.002 0.483 0.818 -0.017 -0.103 RESID 173 (A): 0.934 0.087 2.029 0.491 -0.889 0.251 RESID 174 (W): -0.008 0.213 0.507 0.521 1.419 0.122 RESID 175 (A): 0.072 -0.002 1.086 1.293 0.185 0.584 RESID 176 (A): -2.194 0.138 1.429 0.161 -0.610 0.260 RESID 177 (L): -0.451 0.229 0.394 0.100 0.786 -0.057 RESID 178 (V): -0.235 0.049 0.238 0.009 0.330 0.604 RESID 179 (H): -0.250 0.265 -2.220 -1.746 -1.319 0.392 RESID 180 (S): 0.181 0.002 -0.420 -0.408 0.145 0.047 RESID 181 (G): 1.366 ----- 0.104 0.716 ----- 0.562 DATA CS_STAT_INFO N RMS: 3.609 ppm Count: 168 Average Difference: -0.190 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 199 Average Difference: -0.031 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 166 Average Difference: 0.112 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 180 Average Difference: -0.068 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 161 Average Difference: -0.275 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 168 Average Difference: -0.203 +/- 0.524 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 117.701 7.899 RESID 2 (A): HA 4.300 4.300 4.519 -0.219 RESID 2 (A): C 177.600 177.600 178.112 -0.512 RESID 2 (A): CA 52.600 52.600 52.596 0.004 RESID 2 (A): CB 19.200 19.200 19.108 0.092 RESID 2 (A): H 8.380 8.380 8.254 0.126 RESID 3 (S): N 115.000 115.000 116.607 -1.607 RESID 3 (S): HA 4.390 4.390 4.237 0.153 RESID 3 (S): C 175.100 175.100 175.831 -0.731 RESID 3 (S): CA 58.500 58.500 60.659 -2.159 RESID 3 (S): CB 63.800 63.800 63.235 0.565 RESID 3 (S): H 8.250 8.250 8.590 -0.340 RESID 4 (G): N 110.700 110.700 111.293 -0.593 RESID 4 (G): C 174.000 174.000 173.315 0.685 RESID 4 (G): CA 45.400 45.400 44.433 0.967 RESID 4 (G): H 8.390 8.390 8.236 0.154 RESID 5 (Q): N 120.100 120.100 123.920 -3.820 RESID 5 (Q): HA 4.310 4.310 4.088 0.222 RESID 5 (Q): C 175.500 175.500 175.383 0.117 RESID 5 (Q): CA 55.600 55.600 55.561 0.039 RESID 5 (Q): CB 29.700 29.700 28.363 1.337 RESID 5 (Q): H 8.190 8.190 8.081 0.109 RESID 6 (A): N 126.000 126.000 131.892 -5.892 RESID 6 (A): HA 4.360 4.360 4.294 0.066 RESID 6 (A): C 177.300 177.300 175.945 1.355 RESID 6 (A): CA 52.300 52.300 52.148 0.152 RESID 6 (A): CB 19.200 19.200 18.528 0.672 RESID 6 (A): H 8.400 8.400 8.389 0.011 RESID 7 (T): N 119.200 119.200 120.156 -0.956 RESID 7 (T): HA 4.370 4.370 5.049 -0.679 RESID 7 (T): C 173.600 173.600 173.729 -0.129 RESID 7 (T): CA 63.200 63.200 61.689 1.511 RESID 7 (T): CB 70.600 70.600 69.987 0.613 RESID 7 (T): H 8.180 8.180 7.758 0.422 RESID 8 (E): N 127.500 127.500 126.589 0.911 RESID 8 (E): HA 4.540 4.540 4.458 0.082 RESID 8 (E): C 174.200 174.200 175.433 -1.233 RESID 8 (E): CA 55.100 55.100 55.582 -0.482 RESID 8 (E): CB 31.900 31.900 31.141 0.759 RESID 8 (E): H 8.810 8.810 8.407 0.403 RESID 9 (R): N 122.100 122.100 121.553 0.547 RESID 9 (R): HA 5.060 5.060 5.359 -0.299 RESID 9 (R): C 175.000 175.000 174.531 0.469 RESID 9 (R): CA 54.800 54.800 53.876 0.924 RESID 9 (R): CB 31.600 31.600 31.856 -0.256 RESID 9 (R): H 8.070 8.070 8.449 -0.379 RESID 10 (A): N 126.300 126.300 124.783 1.517 RESID 10 (A): HA 4.640 4.640 4.701 -0.061 RESID 10 (A): C 173.800 173.800 174.889 -1.089 RESID 10 (A): CA 51.100 51.100 51.533 -0.433 RESID 10 (A): CB 22.800 22.800 21.190 1.610 RESID 10 (A): H 9.390 9.390 8.452 0.938 RESID 11 (L): N 117.500 117.500 118.545 -1.045 RESID 11 (L): HA 5.790 5.790 5.511 0.279 RESID 11 (L): C 178.100 178.100 176.441 1.659 RESID 11 (L): CA 53.100 53.100 53.523 -0.423 RESID 11 (L): CB 45.400 45.400 46.994 -1.594 RESID 11 (L): H 8.280 8.280 8.292 -0.012 RESID 12 (G): N 113.400 113.400 107.485 5.915 RESID 12 (G): C 174.800 174.800 171.556 3.244 RESID 12 (G): CA 44.500 44.500 45.424 -0.924 RESID 12 (G): H 8.830 8.830 8.589 0.241 RESID 13 (R): N 119.600 119.600 119.681 -0.081 RESID 13 (R): HA 5.040 5.040 5.009 0.031 RESID 13 (R): C 174.900 174.900 175.134 -0.234 RESID 13 (R): CA 55.800 55.800 55.358 0.442 RESID 13 (R): CB 33.600 33.600 33.049 0.551 RESID 13 (R): H 8.160 8.160 8.468 -0.308 RESID 14 (R): N 121.900 121.900 125.253 -3.353 RESID 14 (R): HA 4.530 4.530 4.646 -0.116 RESID 14 (R): C 174.000 174.000 174.500 -0.500 RESID 14 (R): CA 55.200 55.200 55.409 -0.209 RESID 14 (R): CB 34.700 34.700 33.365 1.335 RESID 14 (R): H 8.780 8.780 9.061 -0.281 RESID 15 (T): N 121.700 121.700 121.034 0.666 RESID 15 (T): HA 4.420 4.420 4.310 0.110 RESID 15 (T): C 173.700 173.700 174.509 -0.809 RESID 15 (T): CA 63.600 63.600 64.214 -0.614 RESID 15 (T): CB 68.600 68.600 69.301 -0.701 RESID 15 (T): H 8.800 8.800 8.312 0.488 RESID 16 (I): N 124.200 124.200 120.355 3.845 RESID 16 (I): HA 4.940 4.940 4.919 0.021 RESID 16 (I): CA 59.300 59.300 57.237 2.063 RESID 16 (I): CB 38.200 38.200 40.331 -2.131 RESID 16 (I): H 8.420 8.420 8.080 0.340 RESID 17 (P): HA 4.180 4.180 4.248 -0.068 RESID 17 (P): C 178.100 178.100 176.154 1.946 RESID 17 (P): CA 67.200 67.200 65.542 1.658 RESID 17 (P): CB 30.700 30.700 31.349 -0.649 RESID 18 (A): N 114.800 114.800 118.190 -3.390 RESID 18 (A): HA 4.270 4.270 4.544 -0.274 RESID 18 (A): C 177.000 177.000 177.485 -0.485 RESID 18 (A): CA 53.100 53.100 51.407 1.693 RESID 18 (A): CB 19.500 19.500 19.909 -0.409 RESID 18 (A): H 8.060 8.060 8.076 -0.016 RESID 19 (G): N 107.100 107.100 107.730 -0.630 RESID 19 (G): C 171.900 171.900 172.093 -0.193 RESID 19 (G): CA 44.000 44.000 44.735 -0.735 RESID 19 (G): H 8.140 8.140 7.646 0.494 RESID 20 (E): N 120.000 120.000 120.720 -0.720 RESID 20 (E): HA 4.320 4.320 4.501 -0.181 RESID 20 (E): C 175.600 175.600 175.863 -0.263 RESID 20 (E): CA 57.300 57.300 55.795 1.505 RESID 20 (E): CB 29.100 29.100 29.264 -0.164 RESID 20 (E): H 8.380 8.380 8.505 -0.125 RESID 21 (A): N 129.500 129.500 128.221 1.279 RESID 21 (A): HA 4.610 4.610 4.511 0.099 RESID 21 (A): C 177.200 177.200 176.478 0.722 RESID 21 (A): CA 51.200 51.200 51.507 -0.306 RESID 21 (A): CB 22.500 22.500 20.593 1.907 RESID 21 (A): H 8.660 8.660 8.233 0.427 RESID 22 (R): N 120.400 120.400 119.283 1.117 RESID 22 (R): HA 4.950 4.950 5.014 -0.064 RESID 22 (R): C 173.400 173.400 175.743 -2.343 RESID 22 (R): CA 55.500 55.500 54.744 0.756 RESID 22 (R): CB 32.500 32.500 33.414 -0.914 RESID 22 (R): H 8.090 8.090 8.097 -0.007 RESID 23 (S): N 113.800 113.800 114.357 -0.557 RESID 23 (S): HA 5.560 5.560 5.483 0.077 RESID 23 (S): C 174.500 174.500 174.261 0.239 RESID 23 (S): CA 55.600 55.600 56.411 -0.811 RESID 23 (S): CB 67.300 67.300 66.288 1.012 RESID 23 (S): H 8.080 8.080 8.720 -0.640 RESID 24 (I): N 112.700 112.700 117.614 -4.914 RESID 24 (I): HA 4.950 4.950 4.889 0.061 RESID 24 (I): C 175.400 175.400 174.682 0.718 RESID 24 (I): CA 58.300 58.300 60.340 -2.039 RESID 24 (I): CB 39.900 39.900 39.299 0.601 RESID 24 (I): H 7.980 7.980 8.520 -0.540 RESID 25 (I): N 121.800 121.800 123.850 -2.050 RESID 25 (I): HA 4.960 4.960 4.601 0.359 RESID 25 (I): C 174.800 174.800 174.852 -0.052 RESID 25 (I): CA 60.700 60.700 60.430 0.270 RESID 25 (I): CB 41.300 41.300 39.846 1.454 RESID 25 (I): H 8.960 8.960 8.312 0.648 RESID 26 (I): N 127.900 127.900 127.535 0.365 RESID 26 (I): HA 4.770 4.770 5.011 -0.241 RESID 26 (I): C 175.000 175.000 175.170 -0.170 RESID 26 (I): CA 59.900 59.900 59.918 -0.018 RESID 26 (I): CB 42.100 42.100 39.150 2.950 RESID 26 (I): H 9.210 9.210 8.604 0.606 RESID 27 (R): N 124.100 124.100 127.888 -3.788 RESID 27 (R): HA 5.850 5.850 5.536 0.314 RESID 27 (R): C 176.200 176.200 175.327 0.873 RESID 27 (R): CA 54.100 54.100 54.103 -0.003 RESID 27 (R): CB 32.900 32.900 32.337 0.563 RESID 27 (R): H 8.670 8.670 8.847 -0.177 RESID 28 (Q): N 122.900 122.900 118.616 4.284 RESID 28 (Q): HA 4.710 4.710 5.348 -0.638 RESID 28 (Q): C 173.200 173.200 174.197 -0.997 RESID 28 (Q): CA 54.400 54.400 54.256 0.144 RESID 28 (Q): CB 35.200 35.200 32.580 2.620 RESID 28 (Q): H 9.310 9.310 8.537 0.773 RESID 29 (R): N 121.400 121.400 123.236 -1.836 RESID 29 (R): HA 5.260 5.260 5.014 0.246 RESID 29 (R): C 175.400 175.400 175.795 -0.395 RESID 29 (R): CA 55.100 55.100 54.596 0.503 RESID 29 (R): CB 32.500 32.500 30.264 2.236 RESID 29 (R): H 8.510 8.510 7.962 0.548 RESID 30 (Y): N 120.000 120.000 124.800 -4.800 RESID 30 (Y): HA 4.600 4.600 4.479 0.121 RESID 30 (Y): C 175.600 175.600 176.008 -0.408 RESID 30 (Y): CA 56.900 56.900 57.468 -0.568 RESID 30 (Y): CB 42.700 42.700 39.676 3.024 RESID 30 (Y): H 9.140 9.140 8.722 0.418 RESID 31 (D): N 126.400 126.400 122.546 3.854 RESID 31 (D): HA 4.880 4.880 4.562 0.318 RESID 31 (D): C 174.500 174.500 174.648 -0.148 RESID 31 (D): CA 53.200 53.200 54.029 -0.829 RESID 31 (D): CB 39.200 39.200 40.395 -1.195 RESID 31 (D): H 9.140 9.140 9.029 0.111 RESID 32 (A): N 123.100 123.100 121.903 1.197 RESID 32 (A): HA 4.690 4.690 4.739 -0.049 RESID 32 (A): CA 50.100 50.100 49.187 0.913 RESID 32 (A): CB 20.200 20.200 20.610 -0.410 RESID 32 (A): H 7.770 7.770 7.510 0.260 RESID 33 (P): HA 4.650 4.650 4.507 0.143 RESID 33 (P): C 178.100 178.100 177.647 0.453 RESID 33 (P): CA 62.000 62.000 62.767 -0.767 RESID 33 (P): CB 33.000 33.000 32.929 0.071 RESID 34 (V): N 123.500 123.500 119.724 3.776 RESID 34 (V): HA 3.960 3.960 3.684 0.276 RESID 34 (V): C 177.500 177.500 177.967 -0.467 RESID 34 (V): CA 66.000 66.000 66.703 -0.703 RESID 34 (V): CB 32.000 32.000 31.966 0.034 RESID 34 (V): H 8.570 8.570 8.621 -0.051 RESID 35 (D): N 116.200 116.200 119.183 -2.983 RESID 35 (D): HA 4.290 4.290 4.391 -0.101 RESID 35 (D): C 178.800 178.800 178.408 0.392 RESID 35 (D): CA 57.500 57.500 58.156 -0.656 RESID 35 (D): CB 40.400 40.400 40.067 0.333 RESID 35 (D): H 8.520 8.520 8.684 -0.164 RESID 36 (E): N 120.100 120.100 120.322 -0.222 RESID 36 (E): HA 4.260 4.260 4.128 0.132 RESID 36 (E): C 179.000 179.000 178.753 0.247 RESID 36 (E): CA 58.400 58.400 59.396 -0.996 RESID 36 (E): CB 29.700 29.700 29.313 0.387 RESID 36 (E): H 7.360 7.360 8.157 -0.797 RESID 37 (V): N 121.800 121.800 119.814 1.986 RESID 37 (V): HA 3.370 3.370 3.690 -0.320 RESID 37 (V): C 177.100 177.100 177.704 -0.604 RESID 37 (V): CA 66.900 66.900 66.877 0.023 RESID 37 (V): CB 31.000 31.000 31.291 -0.291 RESID 37 (V): H 7.680 7.680 7.903 -0.223 RESID 38 (W): N 119.800 119.800 121.204 -1.404 RESID 38 (W): HA 3.990 3.990 4.229 -0.239 RESID 38 (W): C 180.700 180.700 178.572 2.128 RESID 38 (W): CA 60.900 60.900 60.772 0.128 RESID 38 (W): CB 29.300 29.300 29.335 -0.035 RESID 38 (W): H 9.160 9.160 8.158 1.002 RESID 39 (S): N 116.100 116.100 116.168 -0.068 RESID 39 (S): HA 4.010 4.010 4.127 -0.117 RESID 39 (S): C 175.700 175.700 176.807 -1.107 RESID 39 (S): CA 62.700 62.700 61.868 0.832 RESID 39 (S): CB 62.700 62.700 63.176 -0.476 RESID 39 (S): H 8.230 8.230 8.204 0.026 RESID 40 (A): N 122.300 122.300 123.474 -1.174 RESID 40 (A): HA 4.020 4.020 4.233 -0.213 RESID 40 (A): C 176.700 176.700 179.168 -2.468 RESID 40 (A): CA 55.200 55.200 55.167 0.033 RESID 40 (A): CB 18.800 18.800 18.482 0.318 RESID 40 (A): H 7.770 7.770 8.408 -0.638 RESID 41 (C): N 109.400 109.400 114.050 -4.650 RESID 41 (C): HA 4.510 4.510 4.827 -0.317 RESID 41 (C): C 172.200 172.200 175.543 -3.343 RESID 41 (C): CA 61.100 61.100 60.806 0.294 RESID 41 (C): CB 29.800 29.800 27.684 2.116 RESID 41 (C): H 7.080 7.080 7.904 -0.824 RESID 42 (T): N 100.100 100.100 112.797 -12.697 RESID 42 (T): HA 4.240 4.240 4.160 0.080 RESID 42 (T): C 173.500 173.500 174.377 -0.877 RESID 42 (T): CA 62.200 62.200 62.114 0.086 RESID 42 (T): CB 71.800 71.800 69.397 2.403 RESID 42 (T): H 6.800 6.800 7.423 -0.623 RESID 43 (D): N 123.000 123.000 124.230 -1.230 RESID 43 (D): HA 5.080 5.080 4.723 0.357 RESID 43 (D): CA 50.600 50.600 52.316 -1.716 RESID 43 (D): CB 42.000 42.000 42.521 -0.521 RESID 43 (D): H 8.040 8.040 7.870 0.170 RESID 44 (P): HA 3.960 3.960 4.273 -0.313 RESID 44 (P): C 176.300 176.300 177.950 -1.650 RESID 44 (P): CA 65.900 65.900 64.715 1.185 RESID 44 (P): CB 32.700 32.700 32.127 0.573 RESID 45 (N): N 112.700 112.700 118.007 -5.307 RESID 45 (N): HA 4.520 4.520 4.440 0.080 RESID 45 (N): C 175.900 175.900 177.527 -1.627 RESID 45 (N): CA 55.100 55.100 56.918 -1.818 RESID 45 (N): CB 38.900 38.900 38.153 0.747 RESID 45 (N): H 8.160 8.160 7.777 0.383 RESID 46 (R): N 117.700 117.700 120.360 -2.660 RESID 46 (R): HA 4.250 4.250 4.016 0.234 RESID 46 (R): C 177.100 177.100 179.151 -2.051 RESID 46 (R): CA 58.400 58.400 59.154 -0.754 RESID 46 (R): CB 31.800 31.800 30.311 1.489 RESID 46 (R): H 7.940 7.940 8.255 -0.315 RESID 47 (I): N 120.100 120.100 120.260 -0.160 RESID 47 (I): HA 3.420 3.420 3.097 0.323 RESID 47 (I): C 177.400 177.400 177.437 -0.037 RESID 47 (I): CA 64.400 64.400 64.489 -0.089 RESID 47 (I): CB 39.500 39.500 37.451 2.049 RESID 47 (I): H 8.610 8.610 7.883 0.727 RESID 48 (N): N 112.100 112.100 118.186 -6.086 RESID 48 (N): HA 3.780 3.780 4.657 -0.877 RESID 48 (N): C 175.300 175.300 176.687 -1.387 RESID 48 (N): CA 54.400 54.400 55.023 -0.623 RESID 48 (N): CB 38.200 38.200 37.961 0.239 RESID 48 (N): H 7.440 7.440 7.941 -0.501 RESID 49 (R): N 115.600 115.600 118.594 -2.994 RESID 49 (R): HA 4.120 4.120 4.044 0.076 RESID 49 (R): C 174.700 174.700 176.832 -2.132 RESID 49 (R): CA 55.900 55.900 57.334 -1.434 RESID 49 (R): CB 29.900 29.900 30.102 -0.202 RESID 49 (R): H 7.370 7.370 7.438 -0.068 RESID 50 (W): N 112.500 112.500 114.566 -2.066 RESID 50 (W): HA 4.860 4.860 4.893 -0.033 RESID 50 (W): C 173.400 173.400 173.896 -0.496 RESID 50 (W): CA 55.800 55.800 55.975 -0.175 RESID 50 (W): CB 31.500 31.500 31.025 0.475 RESID 50 (W): H 6.860 6.860 7.684 -0.824 RESID 51 (F): N 126.400 126.400 118.087 8.313 RESID 51 (F): HA 4.690 4.690 4.618 0.072 RESID 51 (F): C 173.000 173.000 173.316 -0.316 RESID 51 (F): CA 55.000 55.000 57.322 -2.322 RESID 51 (F): CB 37.600 37.600 41.157 -3.557 RESID 51 (F): H 7.830 7.830 7.270 0.560 RESID 52 (I): N 126.800 126.800 121.297 5.503 RESID 52 (I): HA 3.760 3.760 4.089 -0.329 RESID 52 (I): C 172.600 172.600 175.744 -3.144 RESID 52 (I): CA 59.900 59.900 60.437 -0.537 RESID 52 (I): CB 41.600 41.600 38.498 3.102 RESID 52 (I): H 6.010 6.010 7.205 -1.195 RESID 53 (E): N 124.400 124.400 126.796 -2.396 RESID 53 (E): HA 3.850 3.850 4.294 -0.444 RESID 53 (E): CA 54.800 54.800 54.594 0.206 RESID 53 (E): CB 31.700 31.700 29.000 2.700 RESID 53 (E): H 8.280 8.280 8.464 -0.184 RESID 54 (P): HA 4.920 4.920 4.986 -0.066 RESID 54 (P): C 175.500 175.500 176.586 -1.086 RESID 54 (P): CA 62.000 62.000 61.982 0.018 RESID 54 (P): CB 31.800 31.800 32.493 -0.693 RESID 55 (K): N 120.200 120.200 125.508 -5.308 RESID 55 (K): HA 4.780 4.780 4.611 0.169 RESID 55 (K): C 176.000 176.000 176.328 -0.328 RESID 55 (K): CA 54.200 54.200 55.842 -1.642 RESID 55 (K): CB 35.300 35.300 34.292 1.008 RESID 55 (K): H 8.370 8.370 8.615 -0.245 RESID 56 (G): N 109.400 109.400 108.609 0.791 RESID 56 (G): C 171.400 171.400 174.119 -2.719 RESID 56 (G): CA 45.400 45.400 44.860 0.540 RESID 56 (G): H 8.640 8.640 8.239 0.401 RESID 57 (D): N 123.800 123.800 121.807 1.993 RESID 57 (D): HA 4.900 4.900 4.509 0.391 RESID 57 (D): C 175.600 175.600 177.222 -1.622 RESID 57 (D): CA 52.400 52.400 56.010 -3.610 RESID 57 (D): CB 40.700 40.700 41.432 -0.732 RESID 57 (D): H 7.790 7.790 8.348 -0.558 RESID 58 (L): N 122.800 122.800 114.239 8.561 RESID 58 (L): HA 4.270 4.270 4.031 0.239 RESID 58 (L): C 173.700 173.700 175.613 -1.913 RESID 58 (L): CA 54.500 54.500 55.730 -1.230 RESID 58 (L): CB 38.300 38.300 40.492 -2.192 RESID 58 (L): H 8.330 8.330 7.712 0.618 RESID 59 (R): N 121.800 121.800 116.534 5.266 RESID 59 (R): HA 4.710 4.710 4.735 -0.025 RESID 59 (R): CA 54.100 54.100 53.284 0.816 RESID 59 (R): CB 31.800 31.800 33.492 -1.692 RESID 59 (R): H 8.120 8.120 7.463 0.657 RESID 60 (E): N 122.800 122.800 122.594 0.206 RESID 60 (E): HA 3.870 3.870 4.163 -0.293 RESID 60 (E): C 177.200 177.200 177.375 -0.175 RESID 60 (E): CA 60.000 60.000 57.034 2.966 RESID 60 (E): CB 30.200 30.200 28.676 1.524 RESID 60 (E): H 9.130 9.130 8.388 0.742 RESID 61 (G): N 117.100 117.100 115.055 2.045 RESID 61 (G): C 174.900 174.900 174.365 0.535 RESID 61 (G): CA 45.600 45.600 44.709 0.891 RESID 61 (G): H 8.710 8.710 8.450 0.260 RESID 62 (G): N 110.300 110.300 110.480 -0.180 RESID 62 (G): C 174.200 174.200 172.646 1.554 RESID 62 (G): CA 43.400 43.400 43.431 -0.031 RESID 62 (G): H 8.760 8.760 7.973 0.787 RESID 63 (N): N 117.800 117.800 117.386 0.414 RESID 63 (N): HA 5.490 5.490 4.985 0.505 RESID 63 (N): C 171.400 171.400 173.926 -2.526 RESID 63 (N): CA 52.900 52.900 51.886 1.014 RESID 63 (N): CB 41.500 41.500 41.621 -0.121 RESID 63 (N): H 8.890 8.890 8.186 0.704 RESID 64 (F): N 113.500 113.500 116.489 -2.989 RESID 64 (F): HA 5.500 5.500 5.784 -0.284 RESID 64 (F): C 173.200 173.200 173.973 -0.773 RESID 64 (F): CA 55.900 55.900 55.256 0.644 RESID 64 (F): CB 44.600 44.600 42.017 2.583 RESID 64 (F): H 8.700 8.700 8.525 0.175 RESID 65 (A): N 122.200 122.200 119.563 2.637 RESID 65 (A): HA 4.350 4.350 4.379 -0.029 RESID 65 (A): C 176.000 176.000 174.759 1.241 RESID 65 (A): CA 52.500 52.500 51.917 0.583 RESID 65 (A): CB 21.800 21.800 21.618 0.182 RESID 65 (A): H 8.690 8.690 8.118 0.572 RESID 66 (L): N 123.800 123.800 121.687 2.113 RESID 66 (L): HA 4.520 4.520 4.752 -0.232 RESID 66 (L): C 175.800 175.800 177.095 -1.295 RESID 66 (L): CA 52.500 52.500 53.542 -1.042 RESID 66 (L): CB 42.400 42.400 44.337 -1.937 RESID 66 (L): H 8.350 8.350 8.366 -0.016 RESID 67 (Q): N 127.400 127.400 118.683 8.717 RESID 67 (Q): HA 3.900 3.900 4.158 -0.258 RESID 67 (Q): C 176.600 176.600 176.577 0.023 RESID 67 (Q): CA 57.800 57.800 57.490 0.310 RESID 67 (Q): CB 28.000 28.000 29.109 -1.109 RESID 67 (Q): H 8.590 8.590 8.531 0.059 RESID 68 (G): N 114.800 114.800 105.034 9.766 RESID 68 (G): C 173.700 173.700 173.409 0.291 RESID 68 (G): CA 45.700 45.700 45.086 0.614 RESID 68 (G): H 8.920 8.920 8.054 0.866 RESID 69 (N): N 124.000 124.000 119.430 4.570 RESID 69 (N): HA 4.600 4.600 4.915 -0.315 RESID 69 (N): C 173.300 173.300 173.872 -0.572 RESID 69 (N): CA 52.900 52.900 52.079 0.821 RESID 69 (N): CB 41.600 41.600 39.112 2.488 RESID 69 (N): H 8.360 8.360 7.912 0.448 RESID 70 (A): N 127.200 127.200 119.370 7.830 RESID 70 (A): HA 4.170 4.170 3.708 0.462 RESID 70 (A): C 174.500 174.500 175.362 -0.862 RESID 70 (A): CA 52.500 52.500 52.457 0.043 RESID 70 (A): CB 18.600 18.600 18.295 0.305 RESID 70 (A): H 8.930 8.930 7.658 1.272 RESID 71 (S): N 111.000 111.000 113.305 -2.305 RESID 71 (S): HA 4.170 4.170 4.270 -0.100 RESID 71 (S): C 170.900 170.900 172.737 -1.837 RESID 71 (S): CA 56.300 56.300 57.139 -0.839 RESID 71 (S): CB 66.600 66.600 65.718 0.882 RESID 71 (S): H 7.980 7.980 7.749 0.231 RESID 72 (G): N 102.700 102.700 107.964 -5.264 RESID 72 (G): C 171.700 171.700 171.210 0.490 RESID 72 (G): CA 46.200 46.200 44.581 1.619 RESID 72 (G): H 6.940 6.940 7.011 -0.071 RESID 73 (D): N 117.900 117.900 118.197 -0.297 RESID 73 (D): HA 5.430 5.430 4.889 0.541 RESID 73 (D): C 176.100 176.100 175.065 1.035 RESID 73 (D): CA 52.700 52.700 52.488 0.212 RESID 73 (D): CB 43.600 43.600 44.030 -0.430 RESID 73 (D): H 8.770 8.770 8.155 0.615 RESID 74 (I): N 120.200 120.200 122.437 -2.237 RESID 74 (I): HA 4.530 4.530 4.291 0.239 RESID 74 (I): C 175.600 175.600 176.222 -0.622 RESID 74 (I): CA 61.700 61.700 60.760 0.940 RESID 74 (I): CB 36.700 36.700 37.221 -0.521 RESID 74 (I): H 8.060 8.060 8.139 -0.079 RESID 75 (L): N 130.400 130.400 129.768 0.632 RESID 75 (L): HA 4.330 4.330 4.300 0.030 RESID 75 (L): C 178.100 178.100 177.719 0.381 RESID 75 (L): CA 57.000 57.000 56.905 0.095 RESID 75 (L): CB 42.000 42.000 42.578 -0.578 RESID 75 (L): H 8.710 8.710 8.262 0.448 RESID 76 (R): N 115.700 115.700 116.877 -1.177 RESID 76 (R): HA 4.840 4.840 4.594 0.246 RESID 76 (R): C 174.900 174.900 173.722 1.178 RESID 76 (R): CA 54.700 54.700 55.722 -1.022 RESID 76 (R): CB 33.900 33.900 33.253 0.647 RESID 76 (R): H 8.130 8.130 8.111 0.019 RESID 77 (C): N 127.100 127.100 123.236 3.864 RESID 77 (C): HA 5.130 5.130 5.390 -0.260 RESID 77 (C): C 171.700 171.700 174.048 -2.348 RESID 77 (C): CA 54.600 54.600 57.191 -2.591 RESID 77 (C): CB 33.000 33.000 31.064 1.936 RESID 77 (C): H 10.630 10.630 8.952 1.678 RESID 78 (E): N 128.200 128.200 123.262 4.938 RESID 78 (E): HA 4.950 4.950 4.779 0.171 RESID 78 (E): CA 52.100 52.100 53.119 -1.019 RESID 78 (E): CB 30.500 30.500 31.231 -0.731 RESID 78 (E): H 9.460 9.460 9.116 0.344 RESID 79 (P): HA 2.780 2.780 3.392 -0.612 RESID 79 (P): CA 60.500 60.500 60.643 -0.143 RESID 79 (P): CB 31.600 31.600 31.181 0.419 RESID 80 (P): HA 2.250 2.250 3.063 -0.813 RESID 80 (P): C 171.400 171.400 175.861 -4.461 RESID 80 (P): CA 63.700 63.700 61.259 2.441 RESID 80 (P): CB 30.500 30.500 31.568 -1.068 RESID 81 (R): N 113.700 113.700 118.394 -4.694 RESID 81 (R): HA 4.700 4.700 4.126 0.574 RESID 81 (R): C 176.500 176.500 175.976 0.524 RESID 81 (R): CA 57.400 57.400 58.570 -1.170 RESID 81 (R): CB 34.200 34.200 31.155 3.045 RESID 81 (R): H 7.640 7.640 7.679 -0.039 RESID 82 (R): N 121.000 121.000 114.850 6.150 RESID 82 (R): HA 5.700 5.700 5.143 0.557 RESID 82 (R): C 172.700 172.700 173.975 -1.275 RESID 82 (R): CA 55.900 55.900 55.058 0.842 RESID 82 (R): CB 34.100 34.100 34.252 -0.152 RESID 82 (R): H 7.710 7.710 7.782 -0.072 RESID 83 (L): N 130.800 130.800 117.590 13.210 RESID 83 (L): HA 5.250 5.250 5.370 -0.120 RESID 83 (L): C 174.000 174.000 174.780 -0.780 RESID 83 (L): CA 53.700 53.700 53.969 -0.269 RESID 83 (L): CB 47.100 47.100 45.336 1.764 RESID 83 (L): H 9.080 9.080 9.010 0.070 RESID 84 (T): N 124.200 124.200 120.097 4.103 RESID 84 (T): HA 5.340 5.340 4.952 0.388 RESID 84 (T): C 174.100 174.100 173.643 0.457 RESID 84 (T): CA 62.700 62.700 62.230 0.470 RESID 84 (T): CB 69.600 69.600 69.891 -0.291 RESID 84 (T): H 9.310 9.310 8.757 0.553 RESID 85 (I): N 121.600 121.600 123.145 -1.545 RESID 85 (I): HA 5.630 5.630 5.186 0.444 RESID 85 (I): C 175.000 175.000 174.127 0.873 RESID 85 (I): CA 59.300 59.300 58.881 0.419 RESID 85 (I): CB 40.900 40.900 41.622 -0.722 RESID 85 (I): H 9.700 9.700 8.895 0.805 RESID 86 (S): N 117.900 117.900 117.637 0.263 RESID 86 (S): HA 5.270 5.270 4.793 0.477 RESID 86 (S): C 172.200 172.200 174.095 -1.895 RESID 86 (S): CA 57.600 57.600 57.756 -0.156 RESID 86 (S): CB 65.700 65.700 65.039 0.661 RESID 86 (S): H 9.290 9.290 8.810 0.480 RESID 87 (W): N 120.000 120.000 121.851 -1.851 RESID 87 (W): HA 5.130 5.130 4.978 0.152 RESID 87 (W): C 175.500 175.500 173.717 1.783 RESID 87 (W): CA 57.900 57.900 57.576 0.324 RESID 87 (W): CB 31.500 31.500 33.212 -1.712 RESID 87 (W): H 7.790 7.790 8.536 -0.746 RESID 88 (V): N 132.200 132.200 128.523 3.677 RESID 88 (V): HA 4.460 4.460 4.416 0.044 RESID 88 (V): C 175.100 175.100 174.000 1.100 RESID 88 (V): CA 62.000 62.000 61.135 0.865 RESID 88 (V): CB 32.500 32.500 32.173 0.327 RESID 88 (V): H 9.620 9.620 8.109 1.511 RESID 89 (Y): N 130.300 130.300 129.015 1.285 RESID 89 (Y): HA 4.440 4.440 4.556 -0.116 RESID 89 (Y): C 173.900 173.900 175.202 -1.302 RESID 89 (Y): CA 56.800 56.800 56.225 0.575 RESID 89 (Y): CB 42.100 42.100 41.252 0.848 RESID 89 (Y): H 9.670 9.670 8.775 0.895 RESID 90 (E): N 127.100 127.100 124.360 2.740 RESID 90 (E): HA 3.940 3.940 4.023 -0.083 RESID 90 (E): C 176.700 176.700 177.163 -0.463 RESID 90 (E): CA 58.300 58.300 57.911 0.389 RESID 90 (E): CB 29.200 29.200 28.592 0.608 RESID 90 (E): H 8.080 8.080 8.249 -0.169 RESID 91 (G): N 113.100 113.100 113.267 -0.167 RESID 91 (G): C 173.900 173.900 174.275 -0.375 RESID 91 (G): CA 45.200 45.200 45.395 -0.195 RESID 91 (G): H 8.850 8.850 8.700 0.150 RESID 92 (K): N 120.100 120.100 121.224 -1.124 RESID 92 (K): HA 4.990 4.990 4.887 0.103 RESID 92 (K): CA 52.500 52.500 53.090 -0.590 RESID 92 (K): CB 33.200 33.200 32.369 0.831 RESID 92 (K): H 8.270 8.270 7.763 0.507 RESID 93 (P): HA 4.620 4.620 4.420 0.200 RESID 93 (P): C 176.700 176.700 176.422 0.278 RESID 93 (P): CA 62.400 62.400 64.115 -1.715 RESID 93 (P): CB 31.400 31.400 32.444 -1.044 RESID 94 (D): N 124.500 124.500 116.361 8.139 RESID 94 (D): HA 4.860 4.860 4.806 0.054 RESID 94 (D): C 177.100 177.100 173.717 3.383 RESID 94 (D): CA 55.900 55.900 54.813 1.087 RESID 94 (D): CB 40.500 40.500 42.674 -2.174 RESID 94 (D): H 8.850 8.850 7.973 0.877 RESID 95 (S): N 118.600 118.600 115.483 3.117 RESID 95 (S): HA 5.280 5.280 5.294 -0.014 RESID 95 (S): C 173.700 173.700 172.248 1.452 RESID 95 (S): CA 57.900 57.900 57.304 0.596 RESID 95 (S): CB 65.600 65.600 66.508 -0.909 RESID 95 (S): H 9.260 9.260 8.318 0.942 RESID 96 (E): N 124.100 124.100 124.605 -0.505 RESID 96 (E): HA 5.180 5.180 4.824 0.356 RESID 96 (E): C 172.400 172.400 174.441 -2.041 RESID 96 (E): CA 57.200 57.200 55.892 1.308 RESID 96 (E): CB 36.100 36.100 33.605 2.495 RESID 96 (E): H 8.620 8.620 8.708 -0.088 RESID 97 (V): N 128.100 128.100 126.383 1.717 RESID 97 (V): HA 4.770 4.770 4.390 0.380 RESID 97 (V): C 173.100 173.100 174.755 -1.655 RESID 97 (V): CA 60.100 60.100 61.330 -1.230 RESID 97 (V): CB 34.200 34.200 33.165 1.035 RESID 97 (V): H 9.180 9.180 8.520 0.660 RESID 98 (E): N 126.200 126.200 123.218 2.982 RESID 98 (E): HA 5.580 5.580 5.157 0.423 RESID 98 (E): C 172.100 172.100 174.302 -2.202 RESID 98 (E): CA 54.200 54.200 54.459 -0.259 RESID 98 (E): CB 35.200 35.200 33.807 1.393 RESID 98 (E): H 9.300 9.300 8.697 0.603 RESID 99 (L): N 128.600 128.600 121.292 7.308 RESID 99 (L): HA 5.080 5.080 5.166 -0.086 RESID 99 (L): C 175.100 175.100 174.658 0.442 RESID 99 (L): CA 52.700 52.700 54.221 -1.521 RESID 99 (L): CB 46.400 46.400 46.033 0.367 RESID 99 (L): H 9.330 9.330 8.709 0.621 RESID 100 (R): N 124.700 124.700 123.378 1.322 RESID 100 (R): HA 5.390 5.390 4.792 0.598 RESID 100 (R): C 175.400 175.400 174.568 0.832 RESID 100 (R): CA 54.600 54.600 55.005 -0.406 RESID 100 (R): CB 34.100 34.100 34.388 -0.288 RESID 100 (R): H 9.430 9.430 8.487 0.943 RESID 101 (L): N 122.900 122.900 124.381 -1.481 RESID 101 (L): HA 5.620 5.620 5.677 -0.057 RESID 101 (L): C 177.100 177.100 175.495 1.605 RESID 101 (L): CA 53.000 53.000 53.568 -0.568 RESID 101 (L): CB 44.900 44.900 45.075 -0.175 RESID 101 (L): H 9.120 9.120 8.766 0.354 RESID 102 (S): N 113.800 113.800 116.437 -2.637 RESID 102 (S): HA 4.690 4.690 4.680 0.010 RESID 102 (S): C 172.700 172.700 172.624 0.076 RESID 102 (S): CA 57.000 57.000 56.576 0.424 RESID 102 (S): CB 65.700 65.700 65.939 -0.239 RESID 102 (S): H 8.770 8.770 8.575 0.195 RESID 103 (E): N 123.400 123.400 121.724 1.676 RESID 103 (E): HA 4.440 4.440 4.630 -0.190 RESID 103 (E): C 176.600 176.600 175.598 1.002 RESID 103 (E): CA 57.500 57.500 55.508 1.992 RESID 103 (E): CB 30.200 30.200 31.279 -1.079 RESID 103 (E): H 9.200 9.200 8.485 0.715 RESID 104 (E): N 126.500 126.500 126.623 -0.123 RESID 104 (E): HA 4.450 4.450 4.620 -0.170 RESID 104 (E): C 175.600 175.600 176.398 -0.798 RESID 104 (E): CA 55.700 55.700 55.598 0.102 RESID 104 (E): CB 31.300 31.300 32.258 -0.958 RESID 104 (E): H 8.110 8.110 8.459 -0.349 RESID 105 (G): N 118.000 118.000 115.872 2.128 RESID 105 (G): C 174.700 174.700 174.487 0.213 RESID 105 (G): CA 47.100 47.100 47.144 -0.044 RESID 105 (G): H 9.030 9.030 8.980 0.050 RESID 106 (D): N 126.200 126.200 126.053 0.147 RESID 106 (D): HA 4.750 4.750 4.875 -0.125 RESID 106 (D): C 175.600 175.600 175.651 -0.051 RESID 106 (D): CA 54.300 54.300 53.787 0.513 RESID 106 (D): CB 40.800 40.800 42.201 -1.401 RESID 106 (D): H 8.800 8.800 8.650 0.150 RESID 107 (G): N 109.500 109.500 107.483 2.017 RESID 107 (G): C 174.400 174.400 172.519 1.881 RESID 107 (G): CA 44.800 44.800 44.771 0.029 RESID 107 (G): H 8.040 8.040 7.982 0.058 RESID 108 (T): N 120.400 120.400 114.957 5.443 RESID 108 (T): HA 4.970 4.970 5.098 -0.128 RESID 108 (T): C 173.000 173.000 172.754 0.246 RESID 108 (T): CA 63.500 63.500 62.231 1.269 RESID 108 (T): CB 73.000 73.000 72.702 0.298 RESID 108 (T): H 9.010 9.010 8.475 0.535 RESID 109 (L): N 129.000 129.000 127.579 1.421 RESID 109 (L): HA 4.790 4.790 5.292 -0.502 RESID 109 (L): C 173.500 173.500 174.717 -1.217 RESID 109 (L): CA 54.300 54.300 53.424 0.876 RESID 109 (L): CB 42.900 42.900 44.414 -1.514 RESID 109 (L): H 9.410 9.410 8.482 0.928 RESID 110 (L): N 132.200 132.200 127.930 4.270 RESID 110 (L): HA 4.820 4.820 5.386 -0.566 RESID 110 (L): C 174.100 174.100 174.852 -0.752 RESID 110 (L): CA 54.900 54.900 53.424 1.476 RESID 110 (L): CB 45.300 45.300 44.931 0.369 RESID 110 (L): H 9.430 9.430 8.777 0.653 RESID 111 (E): N 125.800 125.800 126.274 -0.474 RESID 111 (E): HA 5.530 5.530 4.826 0.704 RESID 111 (E): C 173.500 173.500 174.931 -1.431 RESID 111 (E): CA 54.500 54.500 54.891 -0.391 RESID 111 (E): CB 33.100 33.100 31.049 2.051 RESID 111 (E): H 8.970 8.970 8.770 0.200 RESID 112 (L): N 127.300 127.300 128.432 -1.132 RESID 112 (L): HA 5.030 5.030 4.862 0.168 RESID 112 (L): C 173.700 173.700 174.630 -0.930 RESID 112 (L): CA 53.200 53.200 53.608 -0.408 RESID 112 (L): CB 45.400 45.400 43.938 1.462 RESID 112 (L): H 8.950 8.950 8.659 0.291 RESID 113 (E): N 127.900 127.900 129.018 -1.118 RESID 113 (E): HA 5.750 5.750 5.116 0.634 RESID 113 (E): C 174.200 174.200 174.656 -0.456 RESID 113 (E): CA 52.900 52.900 54.253 -1.353 RESID 113 (E): CB 33.300 33.300 31.957 1.343 RESID 113 (E): H 9.350 9.350 8.562 0.788 RESID 114 (H): N 128.200 128.200 127.413 0.787 RESID 114 (H): HA 5.240 5.240 5.075 0.165 RESID 114 (H): C 173.900 173.900 172.904 0.996 RESID 114 (H): CA 54.300 54.300 53.734 0.566 RESID 114 (H): CB 34.600 34.600 33.034 1.566 RESID 114 (H): H 8.770 8.770 8.307 0.463 RESID 115 (A): N 128.600 128.600 130.291 -1.691 RESID 115 (A): HA 5.150 5.150 5.552 -0.402 RESID 115 (A): C 175.400 175.400 175.671 -0.271 RESID 115 (A): CA 50.100 50.100 50.282 -0.182 RESID 115 (A): CB 22.500 22.500 22.036 0.464 RESID 115 (A): H 9.360 9.360 8.951 0.409 RESID 116 (T): N 115.800 115.800 118.155 -2.355 RESID 116 (T): HA 4.960 4.960 4.910 0.050 RESID 116 (T): C 172.200 172.200 175.363 -3.163 RESID 116 (T): CA 58.800 58.800 59.768 -0.968 RESID 116 (T): CB 69.200 69.200 70.575 -1.375 RESID 116 (T): H 8.760 8.760 8.665 0.095 RESID 117 (T): N 116.000 116.000 116.630 -0.630 RESID 117 (T): HA 4.390 4.390 4.371 0.019 RESID 117 (T): C 174.400 174.400 174.342 0.058 RESID 117 (T): CA 62.900 62.900 63.052 -0.152 RESID 117 (T): CB 68.800 68.800 68.656 0.144 RESID 117 (T): H 8.460 8.460 8.782 -0.322 RESID 118 (S): N 116.400 116.400 118.024 -1.624 RESID 118 (S): HA 4.890 4.890 4.701 0.189 RESID 118 (S): C 174.700 174.700 174.291 0.409 RESID 118 (S): CA 55.400 55.400 56.856 -1.456 RESID 118 (S): CB 63.000 63.000 65.316 -2.316 RESID 118 (S): H 7.730 7.730 7.409 0.321 RESID 119 (E): N 130.300 130.300 126.837 3.463 RESID 119 (E): HA 3.940 3.940 3.963 -0.023 RESID 119 (E): C 178.400 178.400 178.388 0.012 RESID 119 (E): CA 59.900 59.900 60.347 -0.447 RESID 119 (E): CB 29.700 29.700 29.585 0.115 RESID 119 (E): H 9.000 9.000 9.134 -0.134 RESID 120 (Q): N 117.300 117.300 117.327 -0.027 RESID 120 (Q): HA 4.120 4.120 3.982 0.138 RESID 120 (Q): C 177.900 177.900 177.858 0.042 RESID 120 (Q): CA 58.400 58.400 58.883 -0.483 RESID 120 (Q): CB 28.000 28.000 28.287 -0.287 RESID 120 (Q): H 8.410 8.410 8.593 -0.183 RESID 121 (M): N 118.300 118.300 119.985 -1.685 RESID 121 (M): HA 4.240 4.240 3.991 0.249 RESID 121 (M): C 176.400 176.400 177.818 -1.418 RESID 121 (M): CA 57.300 57.300 58.424 -1.124 RESID 121 (M): CB 32.400 32.400 32.011 0.389 RESID 121 (M): H 7.640 7.640 7.901 -0.261 RESID 122 (L): N 118.700 118.700 118.730 -0.030 RESID 122 (L): HA 3.630 3.630 3.671 -0.041 RESID 122 (L): C 177.100 177.100 179.249 -2.149 RESID 122 (L): CA 58.300 58.300 57.486 0.814 RESID 122 (L): CB 41.900 41.900 41.559 0.341 RESID 122 (L): H 7.470 7.470 7.587 -0.117 RESID 123 (V): N 114.600 114.600 119.141 -4.541 RESID 123 (V): HA 3.360 3.360 3.453 -0.093 RESID 123 (V): C 176.700 176.700 177.782 -1.082 RESID 123 (V): CA 66.600 66.600 66.763 -0.162 RESID 123 (V): CB 31.800 31.800 31.448 0.352 RESID 123 (V): H 7.040 7.040 7.418 -0.378 RESID 124 (E): N 116.700 116.700 120.027 -3.327 RESID 124 (E): HA 3.900 3.900 3.817 0.083 RESID 124 (E): C 180.700 180.700 178.908 1.792 RESID 124 (E): CA 59.300 59.300 59.738 -0.438 RESID 124 (E): CB 29.900 29.900 29.731 0.169 RESID 124 (E): H 7.200 7.200 8.271 -1.071 RESID 125 (V): N 114.700 114.700 114.927 -0.227 RESID 125 (V): HA 3.930 3.930 3.814 0.116 RESID 125 (V): C 177.900 177.900 177.975 -0.075 RESID 125 (V): CA 63.800 63.800 65.230 -1.430 RESID 125 (V): CB 30.400 30.400 30.399 0.001 RESID 125 (V): H 8.620 8.620 8.011 0.609 RESID 126 (G): N 112.200 112.200 109.131 3.069 RESID 126 (G): C 174.800 174.800 175.919 -1.119 RESID 126 (G): CA 47.200 47.200 46.651 0.549 RESID 126 (G): H 7.750 7.750 7.711 0.039 RESID 127 (V): N 119.100 119.100 122.138 -3.038 RESID 127 (V): HA 3.510 3.510 3.835 -0.325 RESID 127 (V): C 179.100 179.100 178.064 1.036 RESID 127 (V): CA 67.400 67.400 65.320 2.080 RESID 127 (V): CB 32.500 32.500 31.784 0.716 RESID 127 (V): H 7.680 7.680 7.713 -0.033 RESID 128 (G): N 106.300 106.300 108.012 -1.712 RESID 128 (G): C 177.900 177.900 175.834 2.066 RESID 128 (G): CA 47.300 47.300 47.336 -0.036 RESID 128 (G): H 8.210 8.210 8.194 0.016 RESID 129 (W): N 122.500 122.500 121.509 0.991 RESID 129 (W): HA 4.890 4.890 4.272 0.618 RESID 129 (W): C 179.100 179.100 178.899 0.201 RESID 129 (W): CA 59.800 59.800 59.827 -0.027 RESID 129 (W): CB 30.100 30.100 29.327 0.773 RESID 129 (W): H 8.880 8.880 8.037 0.843 RESID 130 (E): N 119.000 119.000 118.149 0.851 RESID 130 (E): HA 4.020 4.020 4.038 -0.018 RESID 130 (E): C 179.300 179.300 178.886 0.414 RESID 130 (E): CA 62.900 62.900 59.333 3.567 RESID 130 (E): CB 30.600 30.600 29.503 1.097 RESID 130 (E): H 8.210 8.210 7.848 0.362 RESID 131 (M): N 117.100 117.100 118.595 -1.495 RESID 131 (M): HA 4.330 4.330 4.084 0.246 RESID 131 (M): C 178.500 178.500 178.203 0.297 RESID 131 (M): CA 57.700 57.700 58.823 -1.123 RESID 131 (M): CB 30.600 30.600 32.785 -2.185 RESID 131 (M): H 8.210 8.210 8.193 0.017 RESID 132 (A): N 121.400 121.400 124.297 -2.897 RESID 132 (A): HA 4.720 4.720 4.835 -0.115 RESID 132 (A): C 180.900 180.900 180.127 0.773 RESID 132 (A): CA 55.700 55.700 55.340 0.360 RESID 132 (A): CB 18.200 18.200 18.959 -0.759 RESID 132 (A): H 7.910 7.910 8.292 -0.382 RESID 133 (L): N 117.200 117.200 117.937 -0.737 RESID 133 (L): HA 4.150 4.150 3.860 0.290 RESID 133 (L): C 180.300 180.300 178.965 1.335 RESID 133 (L): CA 57.300 57.300 57.948 -0.648 RESID 133 (L): CB 40.600 40.600 41.147 -0.547 RESID 133 (L): H 9.190 9.190 8.534 0.656 RESID 134 (D): N 122.600 122.600 120.547 2.053 RESID 134 (D): HA 4.580 4.580 4.351 0.229 RESID 134 (D): C 179.900 179.900 178.358 1.542 RESID 134 (D): CA 57.800 57.800 57.455 0.346 RESID 134 (D): CB 39.800 39.800 40.714 -0.914 RESID 134 (D): H 7.930 7.930 7.702 0.228 RESID 135 (F): N 119.300 119.300 117.912 1.388 RESID 135 (F): HA 4.580 4.580 4.443 0.137 RESID 135 (F): C 178.000 178.000 178.079 -0.079 RESID 135 (F): CA 61.700 61.700 60.520 1.180 RESID 135 (F): CB 39.400 39.400 38.787 0.613 RESID 135 (F): H 7.690 7.690 7.863 -0.173 RESID 136 (L): N 124.400 124.400 122.895 1.505 RESID 136 (L): HA 3.200 3.200 3.929 -0.729 RESID 136 (L): C 178.800 178.800 178.451 0.349 RESID 136 (L): CA 58.400 58.400 57.767 0.633 RESID 136 (L): CB 38.800 38.800 40.577 -1.777 RESID 136 (L): H 7.930 7.930 8.189 -0.259 RESID 137 (G): N 104.200 104.200 106.402 -2.202 RESID 137 (G): C 176.100 176.100 176.374 -0.274 RESID 137 (G): CA 47.900 47.900 47.587 0.313 RESID 137 (G): H 8.340 8.340 7.965 0.375 RESID 138 (M): N 119.300 119.300 120.285 -0.985 RESID 138 (M): HA 4.090 4.090 4.333 -0.243 RESID 138 (M): C 177.700 177.700 178.586 -0.886 RESID 138 (M): CA 59.400 59.400 57.248 2.151 RESID 138 (M): CB 34.500 34.500 31.885 2.615 RESID 138 (M): H 7.550 7.550 7.874 -0.324 RESID 139 (F): N 120.400 120.400 121.346 -0.946 RESID 139 (F): HA 4.380 4.380 4.348 0.032 RESID 139 (F): C 179.100 179.100 177.679 1.421 RESID 139 (F): CA 60.800 60.800 60.731 0.069 RESID 139 (F): CB 39.200 39.200 39.254 -0.054 RESID 139 (F): H 8.600 8.600 7.889 0.711 RESID 140 (I): N 121.300 121.300 118.040 3.260 RESID 140 (I): HA 3.420 3.420 3.475 -0.055 RESID 140 (I): C 177.500 177.500 176.255 1.245 RESID 140 (I): CA 63.100 63.100 64.259 -1.159 RESID 140 (I): CB 37.100 37.100 38.685 -1.585 RESID 140 (I): H 8.780 8.780 7.899 0.881 RESID 141 (R): N 116.500 116.500 119.569 -3.069 RESID 141 (R): HA 4.220 4.220 4.345 -0.125 RESID 141 (R): C 176.700 176.700 174.424 2.276 RESID 141 (R): CA 57.500 57.500 56.073 1.427 RESID 141 (R): CB 31.500 31.500 31.279 0.221 RESID 141 (R): H 7.730 7.730 7.914 -0.184 RESID 142 (G): N 106.800 106.800 110.376 -3.576 RESID 142 (G): C 174.900 174.900 172.971 1.929 RESID 142 (G): CA 45.700 45.700 45.109 0.591 RESID 142 (G): H 7.570 7.570 7.898 -0.328 RESID 143 (D): N 119.400 119.400 119.039 0.361 RESID 143 (D): HA 4.780 4.780 4.379 0.401 RESID 143 (D): C 175.400 175.400 174.990 0.410 RESID 143 (D): CA 54.200 54.200 54.656 -0.456 RESID 143 (D): CB 42.100 42.100 40.659 1.441 RESID 143 (D): H 8.290 8.290 8.122 0.168 RESID 144 (L): N 121.300 121.300 125.513 -4.213 RESID 144 (L): HA 4.810 4.810 4.726 0.084 RESID 144 (L): CA 52.800 52.800 52.612 0.188 RESID 144 (L): CB 42.500 42.500 42.968 -0.468 RESID 144 (L): H 8.010 8.010 8.486 -0.476 RESID 145 (P): HA 4.480 4.480 4.580 -0.100 RESID 145 (P): C 177.600 177.600 177.206 0.394 RESID 145 (P): CA 63.500 63.500 63.420 0.080 RESID 145 (P): CB 32.200 32.200 32.418 -0.218 RESID 146 (G): N 108.900 108.900 108.653 0.247 RESID 146 (G): C 174.300 174.300 173.488 0.812 RESID 146 (G): CA 45.100 45.100 44.761 0.339 RESID 146 (G): H 8.530 8.530 8.306 0.224 RESID 147 (G): N 108.800 108.800 108.521 0.279 RESID 147 (G): CA 44.500 44.500 44.927 -0.427 RESID 147 (G): H 8.080 8.080 7.727 0.353 RESID 148 (P): HA 4.440 4.440 4.613 -0.173 RESID 148 (P): C 176.800 176.800 175.774 1.026 RESID 148 (P): CA 63.000 63.000 63.298 -0.298 RESID 148 (P): CB 32.100 32.100 32.190 -0.090 RESID 149 (V): N 121.400 121.400 115.948 5.452 RESID 149 (V): HA 4.390 4.390 4.705 -0.315 RESID 149 (V): CA 59.800 59.800 58.639 1.161 RESID 149 (V): CB 32.600 32.600 33.088 -0.488 RESID 149 (V): H 8.220 8.220 7.511 0.709 RESID 150 (P): HA 4.380 4.380 4.320 0.060 RESID 150 (P): C 177.200 177.200 177.660 -0.460 RESID 150 (P): CA 63.300 63.300 65.031 -1.731 RESID 150 (P): CB 32.100 32.100 32.432 -0.332 RESID 151 (E): N 120.700 120.700 118.252 2.448 RESID 151 (E): HA 4.170 4.170 4.263 -0.093 RESID 151 (E): CA 57.400 57.400 56.230 1.170 RESID 151 (E): CB 29.900 29.900 30.255 -0.355 RESID 151 (E): H 8.620 8.620 8.255 0.365 RESID 152 (D): N 119.900 119.900 118.071 1.829 RESID 152 (D): HA 4.570 4.570 4.323 0.247 RESID 152 (D): C 176.000 176.000 174.676 1.324 RESID 152 (D): CA 54.200 54.200 54.547 -0.347 RESID 152 (D): CB 41.000 41.000 39.621 1.379 RESID 152 (D): H 8.250 8.250 7.986 0.264 RESID 153 (A): N 124.000 124.000 125.168 -1.168 RESID 153 (A): HA 4.270 4.270 4.457 -0.187 RESID 153 (A): C 177.400 177.400 177.607 -0.207 RESID 153 (A): CA 52.700 52.700 52.560 0.140 RESID 153 (A): CB 19.200 19.200 20.228 -1.028 RESID 153 (A): H 8.040 8.040 8.420 -0.380 RESID 154 (A): N 122.600 122.600 119.827 2.773 RESID 154 (A): HA 4.260 4.260 3.979 0.281 RESID 154 (A): C 177.900 177.900 177.299 0.601 RESID 154 (A): CA 52.600 52.600 53.348 -0.748 RESID 154 (A): CB 19.300 19.300 17.154 2.146 RESID 154 (A): H 8.190 8.190 8.233 -0.043 RESID 155 (E): N 119.400 119.400 118.644 0.756 RESID 155 (E): HA 4.220 4.220 4.362 -0.142 RESID 155 (E): C 176.200 176.200 176.840 -0.640 RESID 155 (E): CA 56.500 56.500 55.986 0.514 RESID 155 (E): CB 30.300 30.300 30.491 -0.191 RESID 155 (E): H 8.190 8.190 8.067 0.123 RESID 156 (E): N 121.000 121.000 116.109 4.891 RESID 156 (E): HA 4.240 4.240 4.102 0.138 RESID 156 (E): C 175.800 175.800 175.267 0.533 RESID 156 (E): CA 56.300 56.300 57.162 -0.862 RESID 156 (E): CB 30.300 30.300 28.529 1.771 RESID 156 (E): H 8.230 8.230 8.234 -0.004 RESID 157 (F): N 121.400 121.400 119.529 1.871 RESID 157 (F): HA 4.590 4.590 4.474 0.116 RESID 157 (F): C 175.100 175.100 175.596 -0.496 RESID 157 (F): CA 57.700 57.700 59.621 -1.921 RESID 157 (F): CB 39.900 39.900 39.305 0.595 RESID 157 (F): H 8.240 8.240 7.973 0.267 RESID 158 (E): N 124.400 124.400 120.679 3.721 RESID 158 (E): HA 4.600 4.600 4.357 0.243 RESID 158 (E): CA 53.700 53.700 54.209 -0.509 RESID 158 (E): CB 30.400 30.400 28.828 1.572 RESID 158 (E): H 8.130 8.130 8.465 -0.335 RESID 159 (P): HA 4.460 4.460 4.502 -0.042 RESID 159 (P): C 176.200 176.200 175.733 0.467 RESID 159 (P): CA 62.800 62.800 62.483 0.317 RESID 159 (P): CB 32.300 32.300 31.330 0.970 RESID 160 (S): N 118.600 118.600 116.203 2.397 RESID 160 (S): HA 4.780 4.780 4.644 0.136 RESID 160 (S): CA 56.200 56.200 56.003 0.197 RESID 160 (S): CB 63.200 63.200 63.118 0.082 RESID 160 (S): H 8.290 8.290 7.651 0.639 RESID 161 (P): HA 4.350 4.350 4.078 0.272 RESID 161 (P): C 179.400 179.400 178.995 0.405 RESID 161 (P): CA 65.500 65.500 65.812 -0.312 RESID 161 (P): CB 31.700 31.700 31.732 -0.032 RESID 162 (E): N 118.300 118.300 116.740 1.560 RESID 162 (E): HA 4.160 4.160 3.988 0.172 RESID 162 (E): C 178.300 178.300 178.703 -0.403 RESID 162 (E): CA 59.300 59.300 59.723 -0.423 RESID 162 (E): CB 29.400 29.400 29.270 0.130 RESID 162 (E): H 8.540 8.540 8.659 -0.119 RESID 163 (M): N 119.400 119.400 119.458 -0.058 RESID 163 (M): HA 4.260 4.260 4.253 0.007 RESID 163 (M): C 179.200 179.200 178.417 0.783 RESID 163 (M): CA 58.200 58.200 58.035 0.165 RESID 163 (M): CB 32.500 32.500 32.398 0.102 RESID 163 (M): H 7.830 7.830 7.607 0.223 RESID 164 (M): N 119.300 119.300 118.187 1.113 RESID 164 (M): HA 4.260 4.260 4.099 0.161 RESID 164 (M): C 178.600 178.600 178.459 0.141 RESID 164 (M): CA 58.200 58.200 59.311 -1.111 RESID 164 (M): CB 31.900 31.900 32.232 -0.332 RESID 164 (M): H 8.320 8.320 8.181 0.139 RESID 165 (R): N 121.200 121.200 120.721 0.479 RESID 165 (R): HA 4.160 4.160 4.118 0.042 RESID 165 (R): C 178.800 178.800 178.575 0.225 RESID 165 (R): CA 59.400 59.400 58.898 0.502 RESID 165 (R): CB 29.900 29.900 29.302 0.598 RESID 165 (R): H 8.020 8.020 8.161 -0.141 RESID 166 (I): N 120.500 120.500 119.461 1.039 RESID 166 (I): HA 3.920 3.920 3.995 -0.075 RESID 166 (I): C 178.500 178.500 177.939 0.561 RESID 166 (I): CA 64.500 64.500 63.758 0.742 RESID 166 (I): CB 37.900 37.900 36.606 1.294 RESID 166 (I): H 8.110 8.110 7.935 0.175 RESID 167 (S): N 116.300 116.300 115.181 1.119 RESID 167 (S): HA 4.240 4.240 4.063 0.177 RESID 167 (S): C 177.300 177.300 176.625 0.675 RESID 167 (S): CA 62.500 62.500 61.371 1.129 RESID 167 (S): CB 62.800 62.800 62.907 -0.107 RESID 167 (S): H 8.290 8.290 7.964 0.326 RESID 168 (Q): N 123.300 123.300 120.298 3.002 RESID 168 (Q): HA 4.110 4.110 4.011 0.099 RESID 168 (Q): C 178.600 178.600 178.403 0.197 RESID 168 (Q): CA 59.200 59.200 59.130 0.070 RESID 168 (Q): CB 28.000 28.000 28.963 -0.963 RESID 168 (Q): H 8.080 8.080 7.749 0.331 RESID 169 (E): N 121.200 121.200 119.418 1.782 RESID 169 (E): HA 4.090 4.090 3.960 0.130 RESID 169 (E): C 180.500 180.500 179.347 1.153 RESID 169 (E): CA 59.500 59.500 59.364 0.136 RESID 169 (E): CB 29.700 29.700 29.229 0.471 RESID 169 (E): H 8.380 8.380 8.460 -0.080 RESID 170 (R): N 120.800 120.800 118.978 1.822 RESID 170 (R): HA 4.010 4.010 4.336 -0.326 RESID 170 (R): C 178.100 178.100 179.178 -1.078 RESID 170 (R): CA 59.900 59.900 57.127 2.773 RESID 170 (R): CB 30.600 30.600 29.674 0.926 RESID 170 (R): H 8.670 8.670 8.140 0.530 RESID 171 (G): N 108.200 108.200 108.407 -0.207 RESID 171 (G): C 176.600 176.600 176.690 -0.090 RESID 171 (G): CA 47.800 47.800 47.243 0.557 RESID 171 (G): H 8.550 8.550 8.197 0.353 RESID 172 (E): N 121.900 121.900 121.791 0.109 RESID 172 (E): HA 4.110 4.110 4.160 -0.050 RESID 172 (E): C 179.300 179.300 178.951 0.349 RESID 172 (E): CA 59.300 59.300 58.621 0.679 RESID 172 (E): CB 29.300 29.300 29.286 0.014 RESID 172 (E): H 8.190 8.190 8.249 -0.059 RESID 173 (A): N 123.500 123.500 122.945 0.555 RESID 173 (A): HA 4.150 4.150 3.945 0.205 RESID 173 (A): C 181.500 181.500 179.684 1.816 RESID 173 (A): CA 55.000 55.000 54.948 0.052 RESID 173 (A): CB 17.100 17.100 18.097 -0.997 RESID 173 (A): H 7.800 7.800 8.059 -0.259 RESID 174 (W): N 118.100 118.100 117.876 0.224 RESID 174 (W): HA 4.540 4.540 4.427 0.113 RESID 174 (W): C 178.500 178.500 178.092 0.408 RESID 174 (W): CA 60.600 60.600 59.488 1.112 RESID 174 (W): CB 30.800 30.800 29.523 1.277 RESID 174 (W): H 8.400 8.400 8.203 0.197 RESID 175 (A): N 121.700 121.700 122.741 -1.041 RESID 175 (A): HA 3.920 3.920 3.859 0.061 RESID 175 (A): C 179.600 179.600 178.688 0.912 RESID 175 (A): CA 55.600 55.600 54.537 1.063 RESID 175 (A): CB 17.900 17.900 17.769 0.131 RESID 175 (A): H 8.800 8.800 8.017 0.783 RESID 176 (A): N 119.000 119.000 121.280 -2.280 RESID 176 (A): HA 4.190 4.190 3.919 0.271 RESID 176 (A): C 180.300 180.300 179.646 0.654 RESID 176 (A): CA 54.800 54.800 54.811 -0.011 RESID 176 (A): CB 17.900 17.900 18.405 -0.505 RESID 176 (A): H 7.860 7.860 7.813 0.047 RESID 177 (L): N 118.500 118.500 118.837 -0.337 RESID 177 (L): HA 4.210 4.210 4.019 0.191 RESID 177 (L): C 179.400 179.400 179.520 -0.120 RESID 177 (L): CA 57.600 57.600 57.386 0.214 RESID 177 (L): CB 42.700 42.700 41.855 0.845 RESID 177 (L): H 7.460 7.460 7.495 -0.035 RESID 178 (V): N 118.500 118.500 118.337 0.163 RESID 178 (V): HA 3.660 3.660 3.740 -0.080 RESID 178 (V): C 177.600 177.600 177.440 0.160 RESID 178 (V): CA 66.000 66.000 65.018 0.982 RESID 178 (V): CB 32.400 32.400 31.652 0.748 RESID 178 (V): H 8.640 8.640 8.011 0.629 RESID 179 (H): N 116.000 116.000 116.007 -0.007 RESID 179 (H): HA 4.780 4.780 4.407 0.373 RESID 179 (H): C 175.300 175.300 176.497 -1.197 RESID 179 (H): CA 56.200 56.200 57.142 -0.942 RESID 179 (H): CB 28.500 28.500 30.074 -1.574 RESID 179 (H): H 8.150 8.150 7.682 0.468 RESID 180 (S): N 115.000 115.000 114.641 0.359 RESID 180 (S): HA 4.480 4.480 4.368 0.112 RESID 180 (S): C 175.100 175.100 174.346 0.754 RESID 180 (S): CA 59.500 59.500 58.963 0.537 RESID 180 (S): CB 64.000 64.000 61.712 2.288 RESID 180 (S): H 7.820 7.820 7.689 0.131 RESID 181 (G): N 111.100 111.100 113.164 -2.064 RESID 181 (G): C 173.400 173.400 173.609 -0.209 RESID 181 (G): CA 45.500 45.500 45.023 0.477 RESID 181 (G): H 8.330 8.330 7.983 0.347 N HA C CA CB H RESID 3 (S): -1.607 0.153 -0.731 -2.159 0.565 -0.340 RESID 4 (G): -0.593 ----- 0.685 0.967 ----- 0.154 RESID 5 (Q): -3.820 0.222 0.117 0.039 1.337 0.109 RESID 6 (A): -5.892 0.066 1.355 0.152 0.672 0.011 RESID 7 (T): -0.956 -0.679 -0.129 1.511 0.613 0.422 RESID 8 (E): 0.911 0.082 -1.233 -0.482 0.759 0.403 RESID 9 (R): 0.547 -0.299 0.469 0.924 -0.256 -0.379 RESID 10 (A): 1.517 -0.061 -1.089 -0.433 1.610 0.938 RESID 11 (L): -1.045 0.279 1.659 -0.423 -1.594 -0.012 RESID 12 (G): 5.915 ----- 3.244 -0.924 ----- 0.241 RESID 13 (R): -0.081 0.031 -0.234 0.442 0.551 -0.308 RESID 14 (R): -3.353 -0.116 -0.500 -0.209 1.335 -0.281 RESID 15 (T): 0.666 0.110 -0.809 -0.614 -0.701 0.488 RESID 16 (I): 3.845 0.021 ----- 2.063 -2.131 0.340 RESID 17 (P): ----- -0.068 1.946 1.658 -0.649 ----- RESID 18 (A): -3.390 -0.274 -0.485 1.693 -0.409 -0.016 RESID 19 (G): -0.630 ----- -0.193 -0.735 ----- 0.494 RESID 20 (E): -0.720 -0.181 -0.263 1.505 -0.164 -0.125 RESID 21 (A): 1.279 0.099 0.722 -0.306 1.907 0.427 RESID 22 (R): 1.117 -0.064 -2.343 0.756 -0.914 -0.007 RESID 23 (S): -0.557 0.077 0.239 -0.811 1.012 -0.640 RESID 24 (I): -4.914 0.061 0.718 -2.039 0.601 -0.540 RESID 25 (I): -2.050 0.359 -0.052 0.270 1.454 0.648 RESID 26 (I): 0.365 -0.241 -0.170 -0.018 2.950 0.606 RESID 27 (R): -3.788 0.314 0.873 -0.003 0.563 -0.177 RESID 28 (Q): 4.284 -0.638 -0.997 0.144 2.620 0.773 RESID 29 (R): -1.836 0.246 -0.395 0.503 2.236 0.548 RESID 30 (Y): -4.800 0.121 -0.408 -0.568 3.024 0.418 RESID 31 (D): 3.854 0.318 -0.148 -0.829 -1.195 0.111 RESID 32 (A): 1.197 -0.049 ----- 0.913 -0.410 0.260 RESID 33 (P): ----- 0.143 0.453 -0.767 0.071 ----- RESID 34 (V): 3.776 0.276 -0.467 -0.703 0.034 -0.051 RESID 35 (D): -2.983 -0.101 0.392 -0.656 0.333 -0.164 RESID 36 (E): -0.222 0.132 0.247 -0.996 0.387 -0.797 RESID 37 (V): 1.986 -0.320 -0.604 0.023 -0.291 -0.223 RESID 38 (W): -1.404 -0.239 2.128 0.128 -0.035 1.002 RESID 39 (S): -0.068 -0.117 -1.107 0.832 -0.476 0.026 RESID 40 (A): -1.174 -0.213 -2.468 0.033 0.318 -0.638 RESID 41 (C): -4.650 -0.317 -3.343 0.294 2.116 -0.824 RESID 42 (T): -12.697 0.080 -0.877 0.086 2.403 -0.623 RESID 43 (D): -1.230 0.357 ----- -1.716 -0.521 0.170 RESID 44 (P): ----- -0.313 -1.650 1.185 0.573 ----- RESID 45 (N): -5.307 0.080 -1.627 -1.818 0.747 0.383 RESID 46 (R): -2.660 0.234 -2.051 -0.754 1.489 -0.315 RESID 47 (I): -0.160 0.323 -0.037 -0.089 2.049 0.727 RESID 48 (N): -6.086 -0.877 -1.387 -0.623 0.239 -0.501 RESID 49 (R): -2.994 0.076 -2.132 -1.434 -0.202 -0.068 RESID 50 (W): -2.066 -0.033 -0.496 -0.175 0.475 -0.824 RESID 51 (F): 8.313 0.072 -0.316 -2.322 -3.557 0.560 RESID 52 (I): 5.503 -0.329 -3.144 -0.537 3.102 -1.195 RESID 53 (E): -2.396 -0.444 ----- 0.206 2.700 -0.184 RESID 54 (P): ----- -0.066 -1.086 0.018 -0.693 ----- RESID 55 (K): -5.308 0.169 -0.328 -1.642 1.008 -0.245 RESID 56 (G): 0.791 ----- -2.719 0.540 ----- 0.401 RESID 57 (D): 1.993 0.391 -1.622 -3.610 -0.732 -0.558 RESID 58 (L): 8.561 0.239 -1.913 -1.230 -2.192 0.618 RESID 59 (R): 5.266 -0.025 ----- 0.816 -1.692 0.657 RESID 60 (E): 0.206 -0.293 -0.175 2.966 1.524 0.742 RESID 61 (G): 2.045 ----- 0.535 0.891 ----- 0.260 RESID 62 (G): -0.180 ----- 1.554 -0.031 ----- 0.787 RESID 63 (N): 0.414 0.505 -2.526 1.014 -0.121 0.704 RESID 64 (F): -2.989 -0.284 -0.773 0.644 2.583 0.175 RESID 65 (A): 2.637 -0.029 1.241 0.583 0.182 0.572 RESID 66 (L): 2.113 -0.232 -1.295 -1.042 -1.937 -0.016 RESID 67 (Q): 8.717 -0.258 0.023 0.310 -1.109 0.059 RESID 68 (G): 9.766 ----- 0.291 0.614 ----- 0.866 RESID 69 (N): 4.570 -0.315 -0.572 0.821 2.488 0.448 RESID 70 (A): 7.830 0.462 -0.862 0.043 0.305 1.272 RESID 71 (S): -2.305 -0.100 -1.837 -0.839 0.882 0.231 RESID 72 (G): -5.264 ----- 0.490 1.619 ----- -0.071 RESID 73 (D): -0.297 0.541 1.035 0.212 -0.430 0.615 RESID 74 (I): -2.237 0.239 -0.622 0.940 -0.521 -0.079 RESID 75 (L): 0.632 0.030 0.381 0.095 -0.578 0.448 RESID 76 (R): -1.177 0.246 1.178 -1.022 0.647 0.019 RESID 77 (C): 3.864 -0.260 -2.348 -2.591 1.936 1.678 RESID 78 (E): 4.938 0.171 ----- -1.019 -0.731 0.344 RESID 79 (P): ----- -0.612 ----- -0.143 0.419 ----- RESID 80 (P): ----- -0.813 -4.461 2.441 -1.068 ----- RESID 81 (R): -4.694 0.574 0.524 -1.170 3.045 -0.039 RESID 82 (R): 6.150 0.557 -1.275 0.842 -0.152 -0.072 RESID 83 (L): 13.210 -0.120 -0.780 -0.269 1.764 0.070 RESID 84 (T): 4.103 0.388 0.457 0.470 -0.291 0.553 RESID 85 (I): -1.545 0.444 0.873 0.419 -0.722 0.805 RESID 86 (S): 0.263 0.477 -1.895 -0.156 0.661 0.480 RESID 87 (W): -1.851 0.152 1.783 0.324 -1.712 -0.746 RESID 88 (V): 3.677 0.044 1.100 0.865 0.327 1.511 RESID 89 (Y): 1.285 -0.116 -1.302 0.575 0.848 0.895 RESID 90 (E): 2.740 -0.083 -0.463 0.389 0.608 -0.169 RESID 91 (G): -0.167 ----- -0.375 -0.195 ----- 0.150 RESID 92 (K): -1.124 0.103 ----- -0.590 0.831 0.507 RESID 93 (P): ----- 0.200 0.278 -1.715 -1.044 ----- RESID 94 (D): 8.139 0.054 3.383 1.087 -2.174 0.877 RESID 95 (S): 3.117 -0.014 1.452 0.596 -0.909 0.942 RESID 96 (E): -0.505 0.356 -2.041 1.308 2.495 -0.088 RESID 97 (V): 1.717 0.380 -1.655 -1.230 1.035 0.660 RESID 98 (E): 2.982 0.423 -2.202 -0.259 1.393 0.603 RESID 99 (L): 7.308 -0.086 0.442 -1.521 0.367 0.621 RESID 100 (R): 1.322 0.598 0.832 -0.406 -0.288 0.943 RESID 101 (L): -1.481 -0.057 1.605 -0.568 -0.175 0.354 RESID 102 (S): -2.637 0.010 0.076 0.424 -0.239 0.195 RESID 103 (E): 1.676 -0.190 1.002 1.992 -1.079 0.715 RESID 104 (E): -0.123 -0.170 -0.798 0.102 -0.958 -0.349 RESID 105 (G): 2.128 ----- 0.213 -0.044 ----- 0.050 RESID 106 (D): 0.147 -0.125 -0.051 0.513 -1.401 0.150 RESID 107 (G): 2.017 ----- 1.881 0.029 ----- 0.058 RESID 108 (T): 5.443 -0.128 0.246 1.269 0.298 0.535 RESID 109 (L): 1.421 -0.502 -1.217 0.876 -1.514 0.928 RESID 110 (L): 4.270 -0.566 -0.752 1.476 0.369 0.653 RESID 111 (E): -0.474 0.704 -1.431 -0.391 2.051 0.200 RESID 112 (L): -1.132 0.168 -0.930 -0.408 1.462 0.291 RESID 113 (E): -1.118 0.634 -0.456 -1.353 1.343 0.788 RESID 114 (H): 0.787 0.165 0.996 0.566 1.566 0.463 RESID 115 (A): -1.691 -0.402 -0.271 -0.182 0.464 0.409 RESID 116 (T): -2.355 0.050 -3.163 -0.968 -1.375 0.095 RESID 117 (T): -0.630 0.019 0.058 -0.152 0.144 -0.322 RESID 118 (S): -1.624 0.189 0.409 -1.456 -2.316 0.321 RESID 119 (E): 3.463 -0.023 0.012 -0.447 0.115 -0.134 RESID 120 (Q): -0.027 0.138 0.042 -0.483 -0.287 -0.183 RESID 121 (M): -1.685 0.249 -1.418 -1.124 0.389 -0.261 RESID 122 (L): -0.030 -0.041 -2.149 0.814 0.341 -0.117 RESID 123 (V): -4.541 -0.093 -1.082 -0.162 0.352 -0.378 RESID 124 (E): -3.327 0.083 1.792 -0.438 0.169 -1.071 RESID 125 (V): -0.227 0.116 -0.075 -1.430 0.001 0.609 RESID 126 (G): 3.069 ----- -1.119 0.549 ----- 0.039 RESID 127 (V): -3.038 -0.325 1.036 2.080 0.716 -0.033 RESID 128 (G): -1.712 ----- 2.066 -0.036 ----- 0.016 RESID 129 (W): 0.991 0.618 0.201 -0.027 0.773 0.843 RESID 130 (E): 0.851 -0.018 0.414 3.567 1.097 0.362 RESID 131 (M): -1.495 0.246 0.297 -1.123 -2.185 0.017 RESID 132 (A): -2.897 -0.115 0.773 0.360 -0.759 -0.382 RESID 133 (L): -0.737 0.290 1.335 -0.648 -0.547 0.656 RESID 134 (D): 2.053 0.229 1.542 0.346 -0.914 0.228 RESID 135 (F): 1.388 0.137 -0.079 1.180 0.613 -0.173 RESID 136 (L): 1.505 -0.729 0.349 0.633 -1.777 -0.259 RESID 137 (G): -2.202 ----- -0.274 0.313 ----- 0.375 RESID 138 (M): -0.985 -0.243 -0.886 2.151 2.615 -0.324 RESID 139 (F): -0.946 0.032 1.421 0.069 -0.054 0.711 RESID 140 (I): 3.260 -0.055 1.245 -1.159 -1.585 0.881 RESID 141 (R): -3.069 -0.125 2.276 1.427 0.221 -0.184 RESID 142 (G): -3.576 ----- 1.929 0.591 ----- -0.328 RESID 143 (D): 0.361 0.401 0.410 -0.456 1.441 0.168 RESID 144 (L): -4.213 0.084 ----- 0.188 -0.468 -0.476 RESID 145 (P): ----- -0.100 0.394 0.080 -0.218 ----- RESID 146 (G): 0.247 ----- 0.812 0.339 ----- 0.224 RESID 147 (G): 0.279 ----- ----- -0.427 ----- 0.353 RESID 148 (P): ----- -0.173 1.026 -0.298 -0.090 ----- RESID 149 (V): 5.452 -0.315 ----- 1.161 -0.488 0.709 RESID 150 (P): ----- 0.060 -0.460 -1.731 -0.332 ----- RESID 151 (E): 2.448 -0.093 ----- 1.170 -0.355 0.365 RESID 152 (D): 1.829 0.247 1.324 -0.347 1.379 0.264 RESID 153 (A): -1.168 -0.187 -0.207 0.140 -1.028 -0.380 RESID 154 (A): 2.773 0.281 0.601 -0.748 2.146 -0.043 RESID 155 (E): 0.756 -0.142 -0.640 0.514 -0.191 0.123 RESID 156 (E): 4.891 0.138 0.533 -0.862 1.771 -0.004 RESID 157 (F): 1.871 0.116 -0.496 -1.921 0.595 0.267 RESID 158 (E): 3.721 0.243 ----- -0.509 1.572 -0.335 RESID 159 (P): ----- -0.042 0.467 0.317 0.970 ----- RESID 160 (S): 2.397 0.136 ----- 0.197 0.082 0.639 RESID 161 (P): ----- 0.272 0.405 -0.312 -0.032 ----- RESID 162 (E): 1.560 0.172 -0.403 -0.423 0.130 -0.119 RESID 163 (M): -0.058 0.007 0.783 0.165 0.102 0.223 RESID 164 (M): 1.113 0.161 0.141 -1.111 -0.332 0.139 RESID 165 (R): 0.479 0.042 0.225 0.502 0.598 -0.141 RESID 166 (I): 1.039 -0.075 0.561 0.742 1.294 0.175 RESID 167 (S): 1.119 0.177 0.675 1.129 -0.107 0.326 RESID 168 (Q): 3.002 0.099 0.197 0.070 -0.963 0.331 RESID 169 (E): 1.782 0.130 1.153 0.136 0.471 -0.080 RESID 170 (R): 1.822 -0.326 -1.078 2.773 0.926 0.530 RESID 171 (G): -0.207 ----- -0.090 0.557 ----- 0.353 RESID 172 (E): 0.109 -0.050 0.349 0.679 0.014 -0.059 RESID 173 (A): 0.555 0.205 1.816 0.052 -0.997 -0.259 RESID 174 (W): 0.224 0.113 0.408 1.112 1.277 0.197 RESID 175 (A): -1.041 0.061 0.912 1.063 0.131 0.783 RESID 176 (A): -2.280 0.271 0.654 -0.011 -0.505 0.047 RESID 177 (L): -0.337 0.191 -0.120 0.214 0.845 -0.035 RESID 178 (V): 0.163 -0.080 0.160 0.982 0.748 0.629 RESID 179 (H): -0.007 0.373 -1.197 -0.942 -1.574 0.468 RESID 180 (S): 0.359 0.112 0.754 0.537 2.288 0.131 RESID 181 (G): -2.064 ----- -0.209 0.477 ----- 0.347 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 168 Average Difference: -0.460 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 199 Average Difference: -0.037 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 166 Average Difference: 0.105 +/- 1.256 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 180 Average Difference: -0.044 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 161 Average Difference: -0.265 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 168 Average Difference: -0.190 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 125.572 0.028 RESID 2 (A): HA 4.300 4.300 4.436 -0.136 RESID 2 (A): C 177.600 177.600 176.621 0.979 RESID 2 (A): CA 52.600 52.600 52.577 0.023 RESID 2 (A): CB 19.200 19.200 19.339 -0.139 RESID 2 (A): H 8.380 8.380 8.513 -0.133 RESID 3 (S): N 115.000 115.000 117.468 -2.468 RESID 3 (S): HA 4.390 4.390 4.394 -0.004 RESID 3 (S): C 175.100 175.100 174.633 0.467 RESID 3 (S): CA 58.500 58.500 59.236 -0.736 RESID 3 (S): CB 63.800 63.800 62.150 1.650 RESID 3 (S): H 8.250 8.250 8.341 -0.091 RESID 4 (G): N 110.700 110.700 109.503 1.197 RESID 4 (G): C 174.000 174.000 173.549 0.451 RESID 4 (G): CA 45.400 45.400 45.344 0.056 RESID 4 (G): H 8.390 8.390 7.917 0.473 RESID 5 (Q): N 120.100 120.100 117.039 3.061 RESID 5 (Q): HA 4.310 4.310 3.873 0.437 RESID 5 (Q): C 175.500 175.500 174.807 0.693 RESID 5 (Q): CA 55.600 55.600 56.425 -0.825 RESID 5 (Q): CB 29.700 29.700 26.220 3.480 RESID 5 (Q): H 8.190 8.190 7.947 0.243 RESID 6 (A): N 126.000 126.000 122.461 3.539 RESID 6 (A): HA 4.360 4.360 4.444 -0.084 RESID 6 (A): C 177.300 177.300 175.837 1.463 RESID 6 (A): CA 52.300 52.300 51.950 0.350 RESID 6 (A): CB 19.200 19.200 20.972 -1.772 RESID 6 (A): H 8.400 8.400 7.872 0.528 RESID 7 (T): N 119.200 119.200 117.251 1.949 RESID 7 (T): HA 4.370 4.370 5.037 -0.667 RESID 7 (T): C 173.600 173.600 173.922 -0.322 RESID 7 (T): CA 63.200 63.200 61.468 1.732 RESID 7 (T): CB 70.600 70.600 70.035 0.564 RESID 7 (T): H 8.180 8.180 8.157 0.023 RESID 8 (E): N 127.500 127.500 127.378 0.122 RESID 8 (E): HA 4.540 4.540 4.474 0.066 RESID 8 (E): C 174.200 174.200 175.398 -1.198 RESID 8 (E): CA 55.100 55.100 55.730 -0.630 RESID 8 (E): CB 31.900 31.900 31.243 0.657 RESID 8 (E): H 8.810 8.810 8.606 0.204 RESID 9 (R): N 122.100 122.100 122.909 -0.809 RESID 9 (R): HA 5.060 5.060 5.051 0.009 RESID 9 (R): C 175.000 175.000 175.259 -0.259 RESID 9 (R): CA 54.800 54.800 54.886 -0.086 RESID 9 (R): CB 31.600 31.600 32.447 -0.847 RESID 9 (R): H 8.070 8.070 8.543 -0.473 RESID 10 (A): N 126.300 126.300 127.010 -0.710 RESID 10 (A): HA 4.640 4.640 4.488 0.152 RESID 10 (A): C 173.800 173.800 174.917 -1.117 RESID 10 (A): CA 51.100 51.100 51.687 -0.587 RESID 10 (A): CB 22.800 22.800 21.760 1.040 RESID 10 (A): H 9.390 9.390 8.829 0.561 RESID 11 (L): N 117.500 117.500 124.790 -7.290 RESID 11 (L): HA 5.790 5.790 4.981 0.809 RESID 11 (L): C 178.100 178.100 177.060 1.040 RESID 11 (L): CA 53.100 53.100 54.546 -1.446 RESID 11 (L): CB 45.400 45.400 42.513 2.887 RESID 11 (L): H 8.280 8.280 8.530 -0.250 RESID 12 (G): N 113.400 113.400 113.270 0.130 RESID 12 (G): C 174.800 174.800 172.459 2.341 RESID 12 (G): CA 44.500 44.500 44.160 0.340 RESID 12 (G): H 8.830 8.830 8.818 0.012 RESID 13 (R): N 119.600 119.600 117.753 1.847 RESID 13 (R): HA 5.040 5.040 4.593 0.447 RESID 13 (R): C 174.900 174.900 174.607 0.293 RESID 13 (R): CA 55.800 55.800 55.694 0.106 RESID 13 (R): CB 33.600 33.600 33.335 0.265 RESID 13 (R): H 8.160 8.160 8.354 -0.194 RESID 14 (R): N 121.900 121.900 121.677 0.223 RESID 14 (R): HA 4.530 4.530 4.474 0.056 RESID 14 (R): C 174.000 174.000 174.317 -0.317 RESID 14 (R): CA 55.200 55.200 56.242 -1.042 RESID 14 (R): CB 34.700 34.700 32.881 1.819 RESID 14 (R): H 8.780 8.780 8.768 0.012 RESID 15 (T): N 121.700 121.700 123.493 -1.793 RESID 15 (T): HA 4.420 4.420 4.609 -0.189 RESID 15 (T): C 173.700 173.700 174.720 -1.020 RESID 15 (T): CA 63.600 63.600 62.548 1.052 RESID 15 (T): CB 68.600 68.600 68.584 0.016 RESID 15 (T): H 8.800 8.800 8.442 0.358 RESID 16 (I): N 124.200 124.200 123.439 0.761 RESID 16 (I): HA 4.940 4.940 4.446 0.494 RESID 16 (I): CA 59.300 59.300 58.300 1.000 RESID 16 (I): CB 38.200 38.200 37.592 0.608 RESID 16 (I): H 8.420 8.420 7.892 0.528 RESID 17 (P): HA 4.180 4.180 4.234 -0.054 RESID 17 (P): C 178.100 178.100 177.356 0.744 RESID 17 (P): CA 67.200 67.200 64.636 2.564 RESID 17 (P): CB 30.700 30.700 31.655 -0.955 RESID 18 (A): N 114.800 114.800 121.586 -6.786 RESID 18 (A): HA 4.270 4.270 4.242 0.028 RESID 18 (A): C 177.000 177.000 177.007 -0.007 RESID 18 (A): CA 53.100 53.100 53.663 -0.563 RESID 18 (A): CB 19.500 19.500 19.449 0.051 RESID 18 (A): H 8.060 8.060 8.392 -0.332 RESID 19 (G): N 107.100 107.100 104.830 2.270 RESID 19 (G): C 171.900 171.900 172.117 -0.217 RESID 19 (G): CA 44.000 44.000 44.890 -0.890 RESID 19 (G): H 8.140 8.140 7.572 0.568 RESID 20 (E): N 120.000 120.000 120.948 -0.948 RESID 20 (E): HA 4.320 4.320 4.221 0.099 RESID 20 (E): C 175.600 175.600 175.223 0.377 RESID 20 (E): CA 57.300 57.300 56.795 0.505 RESID 20 (E): CB 29.100 29.100 29.432 -0.332 RESID 20 (E): H 8.380 8.380 8.495 -0.115 RESID 21 (A): N 129.500 129.500 127.208 2.292 RESID 21 (A): HA 4.610 4.610 4.679 -0.069 RESID 21 (A): C 177.200 177.200 176.330 0.870 RESID 21 (A): CA 51.200 51.200 50.797 0.404 RESID 21 (A): CB 22.500 22.500 22.089 0.411 RESID 21 (A): H 8.660 8.660 7.979 0.681 RESID 22 (R): N 120.400 120.400 119.686 0.714 RESID 22 (R): HA 4.950 4.950 4.605 0.345 RESID 22 (R): C 173.400 173.400 175.603 -2.203 RESID 22 (R): CA 55.500 55.500 54.619 0.881 RESID 22 (R): CB 32.500 32.500 32.317 0.183 RESID 22 (R): H 8.090 8.090 8.157 -0.067 RESID 23 (S): N 113.800 113.800 113.307 0.493 RESID 23 (S): HA 5.560 5.560 5.118 0.442 RESID 23 (S): C 174.500 174.500 173.184 1.316 RESID 23 (S): CA 55.600 55.600 56.507 -0.907 RESID 23 (S): CB 67.300 67.300 65.148 2.152 RESID 23 (S): H 8.080 8.080 8.128 -0.048 RESID 24 (I): N 112.700 112.700 121.269 -8.569 RESID 24 (I): HA 4.950 4.950 4.713 0.237 RESID 24 (I): C 175.400 175.400 174.257 1.143 RESID 24 (I): CA 58.300 58.300 59.939 -1.639 RESID 24 (I): CB 39.900 39.900 39.764 0.136 RESID 24 (I): H 7.980 7.980 8.655 -0.675 RESID 25 (I): N 121.800 121.800 123.997 -2.197 RESID 25 (I): HA 4.960 4.960 4.416 0.544 RESID 25 (I): C 174.800 174.800 174.715 0.085 RESID 25 (I): CA 60.700 60.700 60.565 0.135 RESID 25 (I): CB 41.300 41.300 39.505 1.795 RESID 25 (I): H 8.960 8.960 8.442 0.518 RESID 26 (I): N 127.900 127.900 128.573 -0.673 RESID 26 (I): HA 4.770 4.770 4.643 0.127 RESID 26 (I): C 175.000 175.000 174.849 0.151 RESID 26 (I): CA 59.900 59.900 60.720 -0.820 RESID 26 (I): CB 42.100 42.100 38.488 3.612 RESID 26 (I): H 9.210 9.210 8.362 0.848 RESID 27 (R): N 124.100 124.100 127.889 -3.789 RESID 27 (R): HA 5.850 5.850 5.260 0.590 RESID 27 (R): C 176.200 176.200 175.261 0.939 RESID 27 (R): CA 54.100 54.100 54.684 -0.584 RESID 27 (R): CB 32.900 32.900 32.705 0.195 RESID 27 (R): H 8.670 8.670 8.712 -0.042 RESID 28 (Q): N 122.900 122.900 121.184 1.716 RESID 28 (Q): HA 4.710 4.710 5.474 -0.764 RESID 28 (Q): C 173.200 173.200 174.848 -1.648 RESID 28 (Q): CA 54.400 54.400 54.411 -0.011 RESID 28 (Q): CB 35.200 35.200 34.099 1.101 RESID 28 (Q): H 9.310 9.310 8.669 0.641 RESID 29 (R): N 121.400 121.400 121.827 -0.427 RESID 29 (R): HA 5.260 5.260 5.147 0.113 RESID 29 (R): C 175.400 175.400 175.740 -0.340 RESID 29 (R): CA 55.100 55.100 53.654 1.446 RESID 29 (R): CB 32.500 32.500 30.298 2.202 RESID 29 (R): H 8.510 8.510 8.253 0.257 RESID 30 (Y): N 120.000 120.000 124.616 -4.616 RESID 30 (Y): HA 4.600 4.600 4.391 0.209 RESID 30 (Y): C 175.600 175.600 175.170 0.430 RESID 30 (Y): CA 56.900 56.900 58.491 -1.591 RESID 30 (Y): CB 42.700 42.700 39.012 3.688 RESID 30 (Y): H 9.140 9.140 9.112 0.028 RESID 31 (D): N 126.400 126.400 125.753 0.647 RESID 31 (D): HA 4.880 4.880 4.615 0.265 RESID 31 (D): C 174.500 174.500 175.136 -0.636 RESID 31 (D): CA 53.200 53.200 54.788 -1.587 RESID 31 (D): CB 39.200 39.200 39.577 -0.377 RESID 31 (D): H 9.140 9.140 8.893 0.247 RESID 32 (A): N 123.100 123.100 121.860 1.240 RESID 32 (A): HA 4.690 4.690 4.744 -0.054 RESID 32 (A): CA 50.100 50.100 49.373 0.727 RESID 32 (A): CB 20.200 20.200 20.905 -0.705 RESID 32 (A): H 7.770 7.770 7.771 -0.001 RESID 33 (P): HA 4.650 4.650 4.506 0.144 RESID 33 (P): C 178.100 178.100 177.599 0.501 RESID 33 (P): CA 62.000 62.000 62.824 -0.824 RESID 33 (P): CB 33.000 33.000 32.969 0.031 RESID 34 (V): N 123.500 123.500 119.293 4.207 RESID 34 (V): HA 3.960 3.960 3.698 0.262 RESID 34 (V): C 177.500 177.500 177.917 -0.417 RESID 34 (V): CA 66.000 66.000 66.372 -0.372 RESID 34 (V): CB 32.000 32.000 31.962 0.038 RESID 34 (V): H 8.570 8.570 8.488 0.082 RESID 35 (D): N 116.200 116.200 119.632 -3.432 RESID 35 (D): HA 4.290 4.290 4.335 -0.045 RESID 35 (D): C 178.800 178.800 178.154 0.646 RESID 35 (D): CA 57.500 57.500 57.502 -0.002 RESID 35 (D): CB 40.400 40.400 40.435 -0.035 RESID 35 (D): H 8.520 8.520 8.743 -0.223 RESID 36 (E): N 120.100 120.100 120.340 -0.240 RESID 36 (E): HA 4.260 4.260 4.062 0.198 RESID 36 (E): C 179.000 179.000 179.156 -0.156 RESID 36 (E): CA 58.400 58.400 59.335 -0.935 RESID 36 (E): CB 29.700 29.700 29.283 0.417 RESID 36 (E): H 7.360 7.360 8.317 -0.957 RESID 37 (V): N 121.800 121.800 119.663 2.137 RESID 37 (V): HA 3.370 3.370 3.577 -0.207 RESID 37 (V): C 177.100 177.100 177.965 -0.865 RESID 37 (V): CA 66.900 66.900 66.200 0.700 RESID 37 (V): CB 31.000 31.000 31.336 -0.336 RESID 37 (V): H 7.680 7.680 7.708 -0.028 RESID 38 (W): N 119.800 119.800 121.424 -1.624 RESID 38 (W): HA 3.990 3.990 4.194 -0.204 RESID 38 (W): C 180.700 180.700 178.404 2.296 RESID 38 (W): CA 60.900 60.900 60.616 0.284 RESID 38 (W): CB 29.300 29.300 29.666 -0.366 RESID 38 (W): H 9.160 9.160 8.346 0.814 RESID 39 (S): N 116.100 116.100 116.705 -0.605 RESID 39 (S): HA 4.010 4.010 4.079 -0.069 RESID 39 (S): C 175.700 175.700 176.640 -0.940 RESID 39 (S): CA 62.700 62.700 61.552 1.148 RESID 39 (S): CB 62.700 62.700 62.719 -0.019 RESID 39 (S): H 8.230 8.230 7.994 0.236 RESID 40 (A): N 122.300 122.300 125.713 -3.413 RESID 40 (A): HA 4.020 4.020 4.381 -0.361 RESID 40 (A): C 176.700 176.700 179.869 -3.169 RESID 40 (A): CA 55.200 55.200 55.013 0.187 RESID 40 (A): CB 18.800 18.800 18.266 0.534 RESID 40 (A): H 7.770 7.770 8.425 -0.655 RESID 41 (C): N 109.400 109.400 112.333 -2.933 RESID 41 (C): HA 4.510 4.510 4.535 -0.025 RESID 41 (C): C 172.200 172.200 176.120 -3.920 RESID 41 (C): CA 61.100 61.100 60.833 0.267 RESID 41 (C): CB 29.800 29.800 27.064 2.736 RESID 41 (C): H 7.080 7.080 7.870 -0.790 RESID 42 (T): N 100.100 100.100 112.353 -12.253 RESID 42 (T): HA 4.240 4.240 4.190 0.050 RESID 42 (T): C 173.500 173.500 174.302 -0.802 RESID 42 (T): CA 62.200 62.200 62.211 -0.011 RESID 42 (T): CB 71.800 71.800 69.705 2.095 RESID 42 (T): H 6.800 6.800 7.409 -0.609 RESID 43 (D): N 123.000 123.000 123.685 -0.685 RESID 43 (D): HA 5.080 5.080 5.002 0.078 RESID 43 (D): CA 50.600 50.600 51.535 -0.935 RESID 43 (D): CB 42.000 42.000 41.803 0.197 RESID 43 (D): H 8.040 8.040 8.022 0.018 RESID 44 (P): HA 3.960 3.960 4.088 -0.128 RESID 44 (P): C 176.300 176.300 177.847 -1.547 RESID 44 (P): CA 65.900 65.900 65.305 0.595 RESID 44 (P): CB 32.700 32.700 31.888 0.812 RESID 45 (N): N 112.700 112.700 115.800 -3.100 RESID 45 (N): HA 4.520 4.520 4.411 0.109 RESID 45 (N): C 175.900 175.900 177.032 -1.132 RESID 45 (N): CA 55.100 55.100 55.504 -0.404 RESID 45 (N): CB 38.900 38.900 38.392 0.508 RESID 45 (N): H 8.160 8.160 8.070 0.090 RESID 46 (R): N 117.700 117.700 118.381 -0.681 RESID 46 (R): HA 4.250 4.250 3.839 0.411 RESID 46 (R): C 177.100 177.100 178.929 -1.829 RESID 46 (R): CA 58.400 58.400 58.623 -0.223 RESID 46 (R): CB 31.800 31.800 30.386 1.414 RESID 46 (R): H 7.940 7.940 8.055 -0.115 RESID 47 (I): N 120.100 120.100 120.130 -0.030 RESID 47 (I): HA 3.420 3.420 2.787 0.633 RESID 47 (I): C 177.400 177.400 177.030 0.370 RESID 47 (I): CA 64.400 64.400 64.647 -0.247 RESID 47 (I): CB 39.500 39.500 37.473 2.027 RESID 47 (I): H 8.610 8.610 7.622 0.988 RESID 48 (N): N 112.100 112.100 115.976 -3.876 RESID 48 (N): HA 3.780 3.780 4.572 -0.792 RESID 48 (N): C 175.300 175.300 176.315 -1.015 RESID 48 (N): CA 54.400 54.400 54.470 -0.070 RESID 48 (N): CB 38.200 38.200 38.068 0.132 RESID 48 (N): H 7.440 7.440 7.905 -0.465 RESID 49 (R): N 115.600 115.600 118.767 -3.167 RESID 49 (R): HA 4.120 4.120 4.102 0.018 RESID 49 (R): C 174.700 174.700 177.009 -2.309 RESID 49 (R): CA 55.900 55.900 57.788 -1.887 RESID 49 (R): CB 29.900 29.900 30.186 -0.286 RESID 49 (R): H 7.370 7.370 7.501 -0.131 RESID 50 (W): N 112.500 112.500 115.117 -2.617 RESID 50 (W): HA 4.860 4.860 4.849 0.011 RESID 50 (W): C 173.400 173.400 174.291 -0.891 RESID 50 (W): CA 55.800 55.800 55.957 -0.157 RESID 50 (W): CB 31.500 31.500 30.750 0.750 RESID 50 (W): H 6.860 6.860 7.545 -0.685 RESID 51 (F): N 126.400 126.400 117.233 9.167 RESID 51 (F): HA 4.690 4.690 4.601 0.089 RESID 51 (F): C 173.000 173.000 173.383 -0.383 RESID 51 (F): CA 55.000 55.000 56.718 -1.718 RESID 51 (F): CB 37.600 37.600 41.209 -3.608 RESID 51 (F): H 7.830 7.830 7.221 0.609 RESID 52 (I): N 126.800 126.800 121.840 4.960 RESID 52 (I): HA 3.760 3.760 4.001 -0.241 RESID 52 (I): C 172.600 172.600 174.768 -2.168 RESID 52 (I): CA 59.900 59.900 60.716 -0.816 RESID 52 (I): CB 41.600 41.600 38.208 3.392 RESID 52 (I): H 6.010 6.010 7.130 -1.120 RESID 53 (E): N 124.400 124.400 128.724 -4.324 RESID 53 (E): HA 3.850 3.850 4.282 -0.432 RESID 53 (E): CA 54.800 54.800 53.925 0.875 RESID 53 (E): CB 31.700 31.700 30.228 1.472 RESID 53 (E): H 8.280 8.280 8.440 -0.160 RESID 54 (P): HA 4.920 4.920 4.800 0.120 RESID 54 (P): C 175.500 175.500 176.394 -0.894 RESID 54 (P): CA 62.000 62.000 62.594 -0.595 RESID 54 (P): CB 31.800 31.800 31.843 -0.043 RESID 55 (K): N 120.200 120.200 125.896 -5.696 RESID 55 (K): HA 4.780 4.780 4.456 0.324 RESID 55 (K): C 176.000 176.000 176.514 -0.514 RESID 55 (K): CA 54.200 54.200 56.128 -1.928 RESID 55 (K): CB 35.300 35.300 33.883 1.417 RESID 55 (K): H 8.370 8.370 8.594 -0.224 RESID 56 (G): N 109.400 109.400 109.791 -0.391 RESID 56 (G): C 171.400 171.400 174.199 -2.799 RESID 56 (G): CA 45.400 45.400 44.898 0.502 RESID 56 (G): H 8.640 8.640 8.027 0.613 RESID 57 (D): N 123.800 123.800 122.141 1.659 RESID 57 (D): HA 4.900 4.900 4.417 0.483 RESID 57 (D): C 175.600 175.600 177.187 -1.587 RESID 57 (D): CA 52.400 52.400 56.135 -3.735 RESID 57 (D): CB 40.700 40.700 41.124 -0.424 RESID 57 (D): H 7.790 7.790 8.453 -0.663 RESID 58 (L): N 122.800 122.800 112.767 10.033 RESID 58 (L): HA 4.270 4.270 3.953 0.317 RESID 58 (L): C 173.700 173.700 175.618 -1.918 RESID 58 (L): CA 54.500 54.500 55.721 -1.221 RESID 58 (L): CB 38.300 38.300 40.680 -2.380 RESID 58 (L): H 8.330 8.330 7.720 0.610 RESID 59 (R): N 121.800 121.800 117.872 3.928 RESID 59 (R): HA 4.710 4.710 4.577 0.133 RESID 59 (R): CA 54.100 54.100 54.372 -0.272 RESID 59 (R): CB 31.800 31.800 31.653 0.147 RESID 59 (R): H 8.120 8.120 7.725 0.395 RESID 60 (E): N 122.800 122.800 122.347 0.453 RESID 60 (E): HA 3.870 3.870 4.012 -0.142 RESID 60 (E): C 177.200 177.200 177.264 -0.064 RESID 60 (E): CA 60.000 60.000 58.019 1.981 RESID 60 (E): CB 30.200 30.200 28.907 1.293 RESID 60 (E): H 9.130 9.130 8.686 0.444 RESID 61 (G): N 117.100 117.100 115.010 2.090 RESID 61 (G): C 174.900 174.900 174.313 0.587 RESID 61 (G): CA 45.600 45.600 44.641 0.959 RESID 61 (G): H 8.710 8.710 8.426 0.284 RESID 62 (G): N 110.300 110.300 110.511 -0.211 RESID 62 (G): C 174.200 174.200 172.258 1.942 RESID 62 (G): CA 43.400 43.400 43.755 -0.355 RESID 62 (G): H 8.760 8.760 8.240 0.520 RESID 63 (N): N 117.800 117.800 116.009 1.791 RESID 63 (N): HA 5.490 5.490 5.242 0.248 RESID 63 (N): C 171.400 171.400 174.151 -2.751 RESID 63 (N): CA 52.900 52.900 52.363 0.537 RESID 63 (N): CB 41.500 41.500 42.129 -0.629 RESID 63 (N): H 8.890 8.890 8.362 0.528 RESID 64 (F): N 113.500 113.500 117.206 -3.706 RESID 64 (F): HA 5.500 5.500 5.842 -0.342 RESID 64 (F): C 173.200 173.200 174.386 -1.186 RESID 64 (F): CA 55.900 55.900 54.947 0.953 RESID 64 (F): CB 44.600 44.600 42.287 2.313 RESID 64 (F): H 8.700 8.700 8.869 -0.169 RESID 65 (A): N 122.200 122.200 119.930 2.270 RESID 65 (A): HA 4.350 4.350 4.383 -0.033 RESID 65 (A): C 176.000 176.000 174.978 1.022 RESID 65 (A): CA 52.500 52.500 51.891 0.609 RESID 65 (A): CB 21.800 21.800 21.404 0.396 RESID 65 (A): H 8.690 8.690 8.194 0.496 RESID 66 (L): N 123.800 123.800 121.958 1.842 RESID 66 (L): HA 4.520 4.520 4.617 -0.097 RESID 66 (L): C 175.800 175.800 176.920 -1.120 RESID 66 (L): CA 52.500 52.500 53.392 -0.891 RESID 66 (L): CB 42.400 42.400 43.268 -0.868 RESID 66 (L): H 8.350 8.350 8.407 -0.057 RESID 67 (Q): N 127.400 127.400 119.140 8.260 RESID 67 (Q): HA 3.900 3.900 4.322 -0.422 RESID 67 (Q): C 176.600 176.600 176.407 0.193 RESID 67 (Q): CA 57.800 57.800 55.681 2.119 RESID 67 (Q): CB 28.000 28.000 29.866 -1.866 RESID 67 (Q): H 8.590 8.590 8.368 0.222 RESID 68 (G): N 114.800 114.800 114.209 0.591 RESID 68 (G): C 173.700 173.700 174.020 -0.320 RESID 68 (G): CA 45.700 45.700 45.436 0.264 RESID 68 (G): H 8.920 8.920 8.884 0.036 RESID 69 (N): N 124.000 124.000 117.033 6.967 RESID 69 (N): HA 4.600 4.600 4.594 0.006 RESID 69 (N): C 173.300 173.300 172.632 0.668 RESID 69 (N): CA 52.900 52.900 52.892 0.008 RESID 69 (N): CB 41.600 41.600 39.200 2.400 RESID 69 (N): H 8.360 8.360 8.092 0.268 RESID 70 (A): N 127.200 127.200 119.912 7.288 RESID 70 (A): HA 4.170 4.170 4.398 -0.228 RESID 70 (A): C 174.500 174.500 174.852 -0.352 RESID 70 (A): CA 52.500 52.500 50.242 2.258 RESID 70 (A): CB 18.600 18.600 20.740 -2.140 RESID 70 (A): H 8.930 8.930 7.693 1.237 RESID 71 (S): N 111.000 111.000 112.235 -1.235 RESID 71 (S): HA 4.170 4.170 4.287 -0.117 RESID 71 (S): C 170.900 170.900 172.373 -1.473 RESID 71 (S): CA 56.300 56.300 57.008 -0.708 RESID 71 (S): CB 66.600 66.600 65.913 0.687 RESID 71 (S): H 7.980 7.980 8.086 -0.106 RESID 72 (G): N 102.700 102.700 107.238 -4.538 RESID 72 (G): C 171.700 171.700 171.542 0.158 RESID 72 (G): CA 46.200 46.200 44.641 1.559 RESID 72 (G): H 6.940 6.940 7.347 -0.407 RESID 73 (D): N 117.900 117.900 122.782 -4.882 RESID 73 (D): HA 5.430 5.430 4.751 0.679 RESID 73 (D): C 176.100 176.100 176.805 -0.705 RESID 73 (D): CA 52.700 52.700 54.717 -2.017 RESID 73 (D): CB 43.600 43.600 42.345 1.255 RESID 73 (D): H 8.770 8.770 8.389 0.381 RESID 74 (I): N 120.200 120.200 123.245 -3.045 RESID 74 (I): HA 4.530 4.530 4.286 0.244 RESID 74 (I): C 175.600 175.600 176.308 -0.708 RESID 74 (I): CA 61.700 61.700 59.603 2.097 RESID 74 (I): CB 36.700 36.700 35.258 1.442 RESID 74 (I): H 8.060 8.060 8.508 -0.448 RESID 75 (L): N 130.400 130.400 127.928 2.472 RESID 75 (L): HA 4.330 4.330 4.259 0.071 RESID 75 (L): C 178.100 178.100 177.271 0.829 RESID 75 (L): CA 57.000 57.000 57.251 -0.251 RESID 75 (L): CB 42.000 42.000 42.505 -0.505 RESID 75 (L): H 8.710 8.710 8.292 0.418 RESID 76 (R): N 115.700 115.700 116.626 -0.926 RESID 76 (R): HA 4.840 4.840 4.679 0.161 RESID 76 (R): C 174.900 174.900 173.509 1.391 RESID 76 (R): CA 54.700 54.700 55.567 -0.867 RESID 76 (R): CB 33.900 33.900 33.307 0.593 RESID 76 (R): H 8.130 8.130 7.984 0.146 RESID 77 (C): N 127.100 127.100 124.919 2.181 RESID 77 (C): HA 5.130 5.130 4.728 0.402 RESID 77 (C): C 171.700 171.700 173.882 -2.182 RESID 77 (C): CA 54.600 54.600 58.053 -3.454 RESID 77 (C): CB 33.000 33.000 31.096 1.904 RESID 77 (C): H 10.630 10.630 8.929 1.701 RESID 78 (E): N 128.200 128.200 125.139 3.061 RESID 78 (E): HA 4.950 4.950 4.889 0.061 RESID 78 (E): CA 52.100 52.100 52.413 -0.313 RESID 78 (E): CB 30.500 30.500 31.983 -1.483 RESID 78 (E): H 9.460 9.460 9.170 0.290 RESID 79 (P): HA 2.780 2.780 3.661 -0.881 RESID 79 (P): CA 60.500 60.500 61.355 -0.855 RESID 79 (P): CB 31.600 31.600 31.270 0.330 RESID 80 (P): HA 2.250 2.250 2.941 -0.691 RESID 80 (P): C 171.400 171.400 175.572 -4.172 RESID 80 (P): CA 63.700 63.700 61.381 2.319 RESID 80 (P): CB 30.500 30.500 32.187 -1.687 RESID 81 (R): N 113.700 113.700 119.686 -5.986 RESID 81 (R): HA 4.700 4.700 4.257 0.443 RESID 81 (R): C 176.500 176.500 175.414 1.086 RESID 81 (R): CA 57.400 57.400 57.249 0.151 RESID 81 (R): CB 34.200 34.200 31.612 2.588 RESID 81 (R): H 7.640 7.640 7.718 -0.078 RESID 82 (R): N 121.000 121.000 113.346 7.654 RESID 82 (R): HA 5.700 5.700 5.446 0.254 RESID 82 (R): C 172.700 172.700 174.227 -1.527 RESID 82 (R): CA 55.900 55.900 54.728 1.172 RESID 82 (R): CB 34.100 34.100 34.082 0.018 RESID 82 (R): H 7.710 7.710 7.889 -0.179 RESID 83 (L): N 130.800 130.800 117.307 13.493 RESID 83 (L): HA 5.250 5.250 5.328 -0.078 RESID 83 (L): C 174.000 174.000 174.878 -0.878 RESID 83 (L): CA 53.700 53.700 53.998 -0.298 RESID 83 (L): CB 47.100 47.100 45.214 1.886 RESID 83 (L): H 9.080 9.080 8.991 0.089 RESID 84 (T): N 124.200 124.200 121.129 3.071 RESID 84 (T): HA 5.340 5.340 5.096 0.244 RESID 84 (T): C 174.100 174.100 174.469 -0.369 RESID 84 (T): CA 62.700 62.700 62.412 0.288 RESID 84 (T): CB 69.600 69.600 68.926 0.674 RESID 84 (T): H 9.310 9.310 8.492 0.818 RESID 85 (I): N 121.600 121.600 123.077 -1.477 RESID 85 (I): HA 5.630 5.630 5.080 0.550 RESID 85 (I): C 175.000 175.000 174.662 0.338 RESID 85 (I): CA 59.300 59.300 58.501 0.799 RESID 85 (I): CB 40.900 40.900 41.568 -0.668 RESID 85 (I): H 9.700 9.700 8.620 1.080 RESID 86 (S): N 117.900 117.900 114.357 3.543 RESID 86 (S): HA 5.270 5.270 4.827 0.443 RESID 86 (S): C 172.200 172.200 173.901 -1.701 RESID 86 (S): CA 57.600 57.600 57.427 0.173 RESID 86 (S): CB 65.700 65.700 65.918 -0.218 RESID 86 (S): H 9.290 9.290 8.492 0.798 RESID 87 (W): N 120.000 120.000 121.970 -1.970 RESID 87 (W): HA 5.130 5.130 4.989 0.141 RESID 87 (W): C 175.500 175.500 173.595 1.905 RESID 87 (W): CA 57.900 57.900 57.035 0.865 RESID 87 (W): CB 31.500 31.500 32.052 -0.552 RESID 87 (W): H 7.790 7.790 8.484 -0.694 RESID 88 (V): N 132.200 132.200 129.612 2.588 RESID 88 (V): HA 4.460 4.460 4.334 0.126 RESID 88 (V): C 175.100 175.100 174.162 0.938 RESID 88 (V): CA 62.000 62.000 61.721 0.279 RESID 88 (V): CB 32.500 32.500 31.008 1.492 RESID 88 (V): H 9.620 9.620 8.499 1.121 RESID 89 (Y): N 130.300 130.300 129.066 1.234 RESID 89 (Y): HA 4.440 4.440 4.596 -0.156 RESID 89 (Y): C 173.900 173.900 175.123 -1.223 RESID 89 (Y): CA 56.800 56.800 54.788 2.012 RESID 89 (Y): CB 42.100 42.100 40.897 1.203 RESID 89 (Y): H 9.670 9.670 8.345 1.325 RESID 90 (E): N 127.100 127.100 127.907 -0.807 RESID 90 (E): HA 3.940 3.940 4.264 -0.324 RESID 90 (E): C 176.700 176.700 176.712 -0.012 RESID 90 (E): CA 58.300 58.300 57.755 0.545 RESID 90 (E): CB 29.200 29.200 29.996 -0.796 RESID 90 (E): H 8.080 8.080 9.337 -1.257 RESID 91 (G): N 113.100 113.100 112.551 0.549 RESID 91 (G): C 173.900 173.900 173.925 -0.025 RESID 91 (G): CA 45.200 45.200 44.798 0.402 RESID 91 (G): H 8.850 8.850 8.703 0.147 RESID 92 (K): N 120.100 120.100 122.984 -2.884 RESID 92 (K): HA 4.990 4.990 4.723 0.267 RESID 92 (K): CA 52.500 52.500 53.395 -0.895 RESID 92 (K): CB 33.200 33.200 32.366 0.834 RESID 92 (K): H 8.270 8.270 7.599 0.671 RESID 93 (P): HA 4.620 4.620 4.370 0.251 RESID 93 (P): C 176.700 176.700 176.128 0.572 RESID 93 (P): CA 62.400 62.400 62.859 -0.459 RESID 93 (P): CB 31.400 31.400 32.196 -0.796 RESID 94 (D): N 124.500 124.500 123.506 0.994 RESID 94 (D): HA 4.860 4.860 4.961 -0.101 RESID 94 (D): C 177.100 177.100 176.939 0.161 RESID 94 (D): CA 55.900 55.900 55.827 0.073 RESID 94 (D): CB 40.500 40.500 41.060 -0.560 RESID 94 (D): H 8.850 8.850 8.627 0.223 RESID 95 (S): N 118.600 118.600 120.448 -1.848 RESID 95 (S): HA 5.280 5.280 4.996 0.284 RESID 95 (S): C 173.700 173.700 173.129 0.571 RESID 95 (S): CA 57.900 57.900 57.285 0.615 RESID 95 (S): CB 65.600 65.600 66.216 -0.616 RESID 95 (S): H 9.260 9.260 8.886 0.374 RESID 96 (E): N 124.100 124.100 121.491 2.609 RESID 96 (E): HA 5.180 5.180 4.761 0.419 RESID 96 (E): C 172.400 172.400 174.730 -2.330 RESID 96 (E): CA 57.200 57.200 55.051 2.149 RESID 96 (E): CB 36.100 36.100 32.622 3.478 RESID 96 (E): H 8.620 8.620 8.176 0.444 RESID 97 (V): N 128.100 128.100 126.813 1.287 RESID 97 (V): HA 4.770 4.770 4.178 0.592 RESID 97 (V): C 173.100 173.100 174.101 -1.001 RESID 97 (V): CA 60.100 60.100 61.428 -1.328 RESID 97 (V): CB 34.200 34.200 33.180 1.020 RESID 97 (V): H 9.180 9.180 8.437 0.743 RESID 98 (E): N 126.200 126.200 127.549 -1.349 RESID 98 (E): HA 5.580 5.580 4.896 0.684 RESID 98 (E): C 172.100 172.100 173.806 -1.706 RESID 98 (E): CA 54.200 54.200 54.616 -0.416 RESID 98 (E): CB 35.200 35.200 33.415 1.785 RESID 98 (E): H 9.300 9.300 8.451 0.849 RESID 99 (L): N 128.600 128.600 127.634 0.966 RESID 99 (L): HA 5.080 5.080 5.021 0.059 RESID 99 (L): C 175.100 175.100 174.398 0.702 RESID 99 (L): CA 52.700 52.700 53.289 -0.589 RESID 99 (L): CB 46.400 46.400 45.092 1.308 RESID 99 (L): H 9.330 9.330 8.711 0.619 RESID 100 (R): N 124.700 124.700 127.238 -2.538 RESID 100 (R): HA 5.390 5.390 4.662 0.728 RESID 100 (R): C 175.400 175.400 174.144 1.256 RESID 100 (R): CA 54.600 54.600 55.316 -0.716 RESID 100 (R): CB 34.100 34.100 32.700 1.400 RESID 100 (R): H 9.430 9.430 8.677 0.753 RESID 101 (L): N 122.900 122.900 128.498 -5.598 RESID 101 (L): HA 5.620 5.620 5.740 -0.120 RESID 101 (L): C 177.100 177.100 176.185 0.915 RESID 101 (L): CA 53.000 53.000 53.745 -0.745 RESID 101 (L): CB 44.900 44.900 43.873 1.027 RESID 101 (L): H 9.120 9.120 8.917 0.203 RESID 102 (S): N 113.800 113.800 116.757 -2.957 RESID 102 (S): HA 4.690 4.690 4.638 0.052 RESID 102 (S): C 172.700 172.700 172.526 0.174 RESID 102 (S): CA 57.000 57.000 56.819 0.181 RESID 102 (S): CB 65.700 65.700 65.956 -0.256 RESID 102 (S): H 8.770 8.770 8.477 0.293 RESID 103 (E): N 123.400 123.400 120.959 2.441 RESID 103 (E): HA 4.440 4.440 4.591 -0.151 RESID 103 (E): C 176.600 176.600 175.741 0.859 RESID 103 (E): CA 57.500 57.500 55.885 1.615 RESID 103 (E): CB 30.200 30.200 30.975 -0.775 RESID 103 (E): H 9.200 9.200 8.446 0.754 RESID 104 (E): N 126.500 126.500 128.085 -1.585 RESID 104 (E): HA 4.450 4.450 4.536 -0.086 RESID 104 (E): C 175.600 175.600 176.164 -0.564 RESID 104 (E): CA 55.700 55.700 55.864 -0.164 RESID 104 (E): CB 31.300 31.300 31.101 0.199 RESID 104 (E): H 8.110 8.110 8.464 -0.354 RESID 105 (G): N 118.000 118.000 115.941 2.059 RESID 105 (G): C 174.700 174.700 174.595 0.105 RESID 105 (G): CA 47.100 47.100 47.343 -0.243 RESID 105 (G): H 9.030 9.030 8.763 0.267 RESID 106 (D): N 126.200 126.200 126.260 -0.060 RESID 106 (D): HA 4.750 4.750 4.825 -0.075 RESID 106 (D): C 175.600 175.600 176.446 -0.846 RESID 106 (D): CA 54.300 54.300 53.611 0.689 RESID 106 (D): CB 40.800 40.800 41.755 -0.955 RESID 106 (D): H 8.800 8.800 8.671 0.129 RESID 107 (G): N 109.500 109.500 106.833 2.667 RESID 107 (G): C 174.400 174.400 173.035 1.365 RESID 107 (G): CA 44.800 44.800 44.527 0.273 RESID 107 (G): H 8.040 8.040 7.869 0.171 RESID 108 (T): N 120.400 120.400 114.796 5.604 RESID 108 (T): HA 4.970 4.970 5.005 -0.035 RESID 108 (T): C 173.000 173.000 172.762 0.238 RESID 108 (T): CA 63.500 63.500 61.880 1.620 RESID 108 (T): CB 73.000 73.000 72.497 0.503 RESID 108 (T): H 9.010 9.010 8.525 0.484 RESID 109 (L): N 129.000 129.000 129.096 -0.096 RESID 109 (L): HA 4.790 4.790 5.314 -0.524 RESID 109 (L): C 173.500 173.500 174.547 -1.047 RESID 109 (L): CA 54.300 54.300 53.667 0.633 RESID 109 (L): CB 42.900 42.900 43.644 -0.744 RESID 109 (L): H 9.410 9.410 8.391 1.019 RESID 110 (L): N 132.200 132.200 129.776 2.424 RESID 110 (L): HA 4.820 4.820 4.959 -0.139 RESID 110 (L): C 174.100 174.100 174.884 -0.784 RESID 110 (L): CA 54.900 54.900 53.696 1.204 RESID 110 (L): CB 45.300 45.300 43.802 1.498 RESID 110 (L): H 9.430 9.430 9.070 0.360 RESID 111 (E): N 125.800 125.800 126.946 -1.146 RESID 111 (E): HA 5.530 5.530 5.008 0.522 RESID 111 (E): C 173.500 173.500 175.157 -1.657 RESID 111 (E): CA 54.500 54.500 54.672 -0.172 RESID 111 (E): CB 33.100 33.100 31.044 2.056 RESID 111 (E): H 8.970 8.970 8.782 0.188 RESID 112 (L): N 127.300 127.300 128.549 -1.249 RESID 112 (L): HA 5.030 5.030 4.812 0.218 RESID 112 (L): C 173.700 173.700 174.927 -1.227 RESID 112 (L): CA 53.200 53.200 53.587 -0.387 RESID 112 (L): CB 45.400 45.400 43.444 1.956 RESID 112 (L): H 8.950 8.950 8.708 0.242 RESID 113 (E): N 127.900 127.900 128.989 -1.089 RESID 113 (E): HA 5.750 5.750 4.899 0.851 RESID 113 (E): C 174.200 174.200 174.593 -0.393 RESID 113 (E): CA 52.900 52.900 54.607 -1.707 RESID 113 (E): CB 33.300 33.300 31.658 1.642 RESID 113 (E): H 9.350 9.350 8.796 0.554 RESID 114 (H): N 128.200 128.200 127.862 0.338 RESID 114 (H): HA 5.240 5.240 5.143 0.097 RESID 114 (H): C 173.900 173.900 173.106 0.794 RESID 114 (H): CA 54.300 54.300 54.200 0.100 RESID 114 (H): CB 34.600 34.600 32.695 1.905 RESID 114 (H): H 8.770 8.770 8.480 0.290 RESID 115 (A): N 128.600 128.600 130.820 -2.220 RESID 115 (A): HA 5.150 5.150 5.286 -0.136 RESID 115 (A): C 175.400 175.400 175.701 -0.301 RESID 115 (A): CA 50.100 50.100 50.369 -0.269 RESID 115 (A): CB 22.500 22.500 21.928 0.572 RESID 115 (A): H 9.360 9.360 8.656 0.704 RESID 116 (T): N 115.800 115.800 117.612 -1.812 RESID 116 (T): HA 4.960 4.960 4.736 0.224 RESID 116 (T): C 172.200 172.200 174.118 -1.918 RESID 116 (T): CA 58.800 58.800 60.592 -1.792 RESID 116 (T): CB 69.200 69.200 71.478 -2.278 RESID 116 (T): H 8.760 8.760 8.452 0.308 RESID 117 (T): N 116.000 116.000 114.809 1.191 RESID 117 (T): HA 4.390 4.390 4.429 -0.039 RESID 117 (T): C 174.400 174.400 174.328 0.072 RESID 117 (T): CA 62.900 62.900 62.438 0.462 RESID 117 (T): CB 68.800 68.800 68.829 -0.029 RESID 117 (T): H 8.460 8.460 8.544 -0.084 RESID 118 (S): N 116.400 116.400 117.987 -1.587 RESID 118 (S): HA 4.890 4.890 4.746 0.144 RESID 118 (S): C 174.700 174.700 174.428 0.272 RESID 118 (S): CA 55.400 55.400 57.263 -1.863 RESID 118 (S): CB 63.000 63.000 65.940 -2.940 RESID 118 (S): H 7.730 7.730 7.483 0.247 RESID 119 (E): N 130.300 130.300 125.985 4.315 RESID 119 (E): HA 3.940 3.940 3.987 -0.047 RESID 119 (E): C 178.400 178.400 178.670 -0.270 RESID 119 (E): CA 59.900 59.900 60.534 -0.634 RESID 119 (E): CB 29.700 29.700 29.502 0.198 RESID 119 (E): H 9.000 9.000 9.127 -0.127 RESID 120 (Q): N 117.300 117.300 118.711 -1.411 RESID 120 (Q): HA 4.120 4.120 4.066 0.054 RESID 120 (Q): C 177.900 177.900 177.727 0.173 RESID 120 (Q): CA 58.400 58.400 59.226 -0.826 RESID 120 (Q): CB 28.000 28.000 28.109 -0.109 RESID 120 (Q): H 8.410 8.410 8.488 -0.078 RESID 121 (M): N 118.300 118.300 119.240 -0.940 RESID 121 (M): HA 4.240 4.240 4.212 0.028 RESID 121 (M): C 176.400 176.400 178.110 -1.710 RESID 121 (M): CA 57.300 57.300 57.739 -0.439 RESID 121 (M): CB 32.400 32.400 31.859 0.541 RESID 121 (M): H 7.640 7.640 8.080 -0.440 RESID 122 (L): N 118.700 118.700 119.329 -0.629 RESID 122 (L): HA 3.630 3.630 3.881 -0.251 RESID 122 (L): C 177.100 177.100 179.102 -2.002 RESID 122 (L): CA 58.300 58.300 57.865 0.435 RESID 122 (L): CB 41.900 41.900 41.629 0.271 RESID 122 (L): H 7.470 7.470 7.876 -0.406 RESID 123 (V): N 114.600 114.600 119.219 -4.619 RESID 123 (V): HA 3.360 3.360 3.599 -0.239 RESID 123 (V): C 176.700 176.700 178.299 -1.599 RESID 123 (V): CA 66.600 66.600 66.327 0.273 RESID 123 (V): CB 31.800 31.800 30.832 0.968 RESID 123 (V): H 7.040 7.040 7.849 -0.809 RESID 124 (E): N 116.700 116.700 120.216 -3.516 RESID 124 (E): HA 3.900 3.900 4.019 -0.119 RESID 124 (E): C 180.700 180.700 179.005 1.695 RESID 124 (E): CA 59.300 59.300 59.631 -0.331 RESID 124 (E): CB 29.900 29.900 29.424 0.476 RESID 124 (E): H 7.200 7.200 8.258 -1.058 RESID 125 (V): N 114.700 114.700 115.615 -0.915 RESID 125 (V): HA 3.930 3.930 3.786 0.144 RESID 125 (V): C 177.900 177.900 177.619 0.281 RESID 125 (V): CA 63.800 63.800 64.760 -0.960 RESID 125 (V): CB 30.400 30.400 30.817 -0.417 RESID 125 (V): H 8.620 8.620 7.546 1.074 RESID 126 (G): N 112.200 112.200 108.426 3.774 RESID 126 (G): C 174.800 174.800 175.582 -0.782 RESID 126 (G): CA 47.200 47.200 46.532 0.668 RESID 126 (G): H 7.750 7.750 7.749 0.001 RESID 127 (V): N 119.100 119.100 121.338 -2.238 RESID 127 (V): HA 3.510 3.510 3.782 -0.272 RESID 127 (V): C 179.100 179.100 177.934 1.166 RESID 127 (V): CA 67.400 67.400 65.583 1.817 RESID 127 (V): CB 32.500 32.500 31.653 0.847 RESID 127 (V): H 7.680 7.680 7.872 -0.192 RESID 128 (G): N 106.300 106.300 108.046 -1.746 RESID 128 (G): C 177.900 177.900 175.782 2.118 RESID 128 (G): CA 47.300 47.300 47.272 0.028 RESID 128 (G): H 8.210 8.210 8.144 0.066 RESID 129 (W): N 122.500 122.500 121.307 1.193 RESID 129 (W): HA 4.890 4.890 4.274 0.616 RESID 129 (W): C 179.100 179.100 178.457 0.643 RESID 129 (W): CA 59.800 59.800 60.150 -0.350 RESID 129 (W): CB 30.100 30.100 29.352 0.748 RESID 129 (W): H 8.880 8.880 7.898 0.982 RESID 130 (E): N 119.000 119.000 119.839 -0.839 RESID 130 (E): HA 4.020 4.020 3.935 0.085 RESID 130 (E): C 179.300 179.300 178.782 0.518 RESID 130 (E): CA 62.900 62.900 59.594 3.306 RESID 130 (E): CB 30.600 30.600 29.506 1.094 RESID 130 (E): H 8.210 8.210 7.800 0.410 RESID 131 (M): N 117.100 117.100 118.987 -1.887 RESID 131 (M): HA 4.330 4.330 4.058 0.272 RESID 131 (M): C 178.500 178.500 177.874 0.626 RESID 131 (M): CA 57.700 57.700 58.536 -0.836 RESID 131 (M): CB 30.600 30.600 32.717 -2.117 RESID 131 (M): H 8.210 8.210 8.249 -0.039 RESID 132 (A): N 121.400 121.400 124.175 -2.775 RESID 132 (A): HA 4.720 4.720 4.665 0.055 RESID 132 (A): C 180.900 180.900 180.051 0.849 RESID 132 (A): CA 55.700 55.700 55.191 0.509 RESID 132 (A): CB 18.200 18.200 18.626 -0.426 RESID 132 (A): H 7.910 7.910 7.968 -0.058 RESID 133 (L): N 117.200 117.200 118.630 -1.430 RESID 133 (L): HA 4.150 4.150 3.614 0.536 RESID 133 (L): C 180.300 180.300 178.968 1.332 RESID 133 (L): CA 57.300 57.300 57.100 0.200 RESID 133 (L): CB 40.600 40.600 40.179 0.421 RESID 133 (L): H 9.190 9.190 8.516 0.674 RESID 134 (D): N 122.600 122.600 120.610 1.990 RESID 134 (D): HA 4.580 4.580 4.260 0.320 RESID 134 (D): C 179.900 179.900 178.560 1.340 RESID 134 (D): CA 57.800 57.800 57.302 0.498 RESID 134 (D): CB 39.800 39.800 40.661 -0.861 RESID 134 (D): H 7.930 7.930 8.032 -0.102 RESID 135 (F): N 119.300 119.300 117.915 1.385 RESID 135 (F): HA 4.580 4.580 4.414 0.166 RESID 135 (F): C 178.000 178.000 178.016 -0.016 RESID 135 (F): CA 61.700 61.700 60.667 1.033 RESID 135 (F): CB 39.400 39.400 38.625 0.775 RESID 135 (F): H 7.690 7.690 7.597 0.093 RESID 136 (L): N 124.400 124.400 122.383 2.017 RESID 136 (L): HA 3.200 3.200 4.046 -0.846 RESID 136 (L): C 178.800 178.800 178.625 0.175 RESID 136 (L): CA 58.400 58.400 57.728 0.672 RESID 136 (L): CB 38.800 38.800 40.717 -1.917 RESID 136 (L): H 7.930 7.930 7.803 0.127 RESID 137 (G): N 104.200 104.200 107.088 -2.888 RESID 137 (G): C 176.100 176.100 176.189 -0.089 RESID 137 (G): CA 47.900 47.900 47.536 0.364 RESID 137 (G): H 8.340 8.340 8.459 -0.119 RESID 138 (M): N 119.300 119.300 120.842 -1.542 RESID 138 (M): HA 4.090 4.090 4.148 -0.058 RESID 138 (M): C 177.700 177.700 178.096 -0.396 RESID 138 (M): CA 59.400 59.400 59.065 0.335 RESID 138 (M): CB 34.500 34.500 32.784 1.716 RESID 138 (M): H 7.550 7.550 8.004 -0.454 RESID 139 (F): N 120.400 120.400 121.536 -1.136 RESID 139 (F): HA 4.380 4.380 4.277 0.103 RESID 139 (F): C 179.100 179.100 177.368 1.732 RESID 139 (F): CA 60.800 60.800 61.674 -0.874 RESID 139 (F): CB 39.200 39.200 39.582 -0.382 RESID 139 (F): H 8.600 8.600 8.067 0.533 RESID 140 (I): N 121.300 121.300 118.127 3.173 RESID 140 (I): HA 3.420 3.420 3.614 -0.194 RESID 140 (I): C 177.500 177.500 178.050 -0.550 RESID 140 (I): CA 63.100 63.100 64.222 -1.122 RESID 140 (I): CB 37.100 37.100 38.006 -0.906 RESID 140 (I): H 8.780 8.780 8.460 0.320 RESID 141 (R): N 116.500 116.500 119.798 -3.298 RESID 141 (R): HA 4.220 4.220 4.240 -0.020 RESID 141 (R): C 176.700 176.700 177.090 -0.390 RESID 141 (R): CA 57.500 57.500 56.722 0.778 RESID 141 (R): CB 31.500 31.500 30.536 0.964 RESID 141 (R): H 7.730 7.730 8.192 -0.462 RESID 142 (G): N 106.800 106.800 106.186 0.614 RESID 142 (G): C 174.900 174.900 174.577 0.323 RESID 142 (G): CA 45.700 45.700 45.100 0.600 RESID 142 (G): H 7.570 7.570 7.742 -0.172 RESID 143 (D): N 119.400 119.400 120.784 -1.384 RESID 143 (D): HA 4.780 4.780 4.527 0.253 RESID 143 (D): C 175.400 175.400 177.118 -1.718 RESID 143 (D): CA 54.200 54.200 55.542 -1.342 RESID 143 (D): CB 42.100 42.100 41.516 0.584 RESID 143 (D): H 8.290 8.290 7.982 0.308 RESID 144 (L): N 121.300 121.300 121.816 -0.516 RESID 144 (L): HA 4.810 4.810 4.565 0.245 RESID 144 (L): CA 52.800 52.800 53.892 -1.092 RESID 144 (L): CB 42.500 42.500 41.246 1.254 RESID 144 (L): H 8.010 8.010 7.647 0.363 RESID 145 (P): HA 4.480 4.480 4.685 -0.205 RESID 145 (P): C 177.600 177.600 177.161 0.439 RESID 145 (P): CA 63.500 63.500 62.014 1.486 RESID 145 (P): CB 32.200 32.200 33.015 -0.815 RESID 146 (G): N 108.900 108.900 107.363 1.537 RESID 146 (G): C 174.300 174.300 173.891 0.409 RESID 146 (G): CA 45.100 45.100 45.026 0.074 RESID 146 (G): H 8.530 8.530 8.589 -0.059 RESID 147 (G): N 108.800 108.800 110.393 -1.593 RESID 147 (G): CA 44.500 44.500 44.753 -0.253 RESID 147 (G): H 8.080 8.080 7.529 0.551 RESID 148 (P): HA 4.440 4.440 4.503 -0.063 RESID 148 (P): C 176.800 176.800 176.344 0.456 RESID 148 (P): CA 63.000 63.000 62.677 0.323 RESID 148 (P): CB 32.100 32.100 32.246 -0.146 RESID 149 (V): N 121.400 121.400 118.355 3.045 RESID 149 (V): HA 4.390 4.390 4.288 0.102 RESID 149 (V): CA 59.800 59.800 60.041 -0.241 RESID 149 (V): CB 32.600 32.600 32.079 0.521 RESID 149 (V): H 8.220 8.220 8.097 0.123 RESID 150 (P): HA 4.380 4.380 4.245 0.135 RESID 150 (P): C 177.200 177.200 177.205 -0.005 RESID 150 (P): CA 63.300 63.300 65.209 -1.909 RESID 150 (P): CB 32.100 32.100 31.601 0.499 RESID 151 (E): N 120.700 120.700 117.539 3.161 RESID 151 (E): HA 4.170 4.170 4.103 0.067 RESID 151 (E): CA 57.400 57.400 56.270 1.130 RESID 151 (E): CB 29.900 29.900 28.290 1.610 RESID 151 (E): H 8.620 8.620 8.556 0.064 RESID 152 (D): N 119.900 119.900 118.826 1.074 RESID 152 (D): HA 4.570 4.570 4.338 0.232 RESID 152 (D): C 176.000 176.000 174.581 1.419 RESID 152 (D): CA 54.200 54.200 54.944 -0.744 RESID 152 (D): CB 41.000 41.000 39.696 1.304 RESID 152 (D): H 8.250 8.250 7.676 0.574 RESID 153 (A): N 124.000 124.000 120.708 3.292 RESID 153 (A): HA 4.270 4.270 4.400 -0.130 RESID 153 (A): C 177.400 177.400 176.251 1.149 RESID 153 (A): CA 52.700 52.700 51.947 0.754 RESID 153 (A): CB 19.200 19.200 20.427 -1.227 RESID 153 (A): H 8.040 8.040 7.969 0.071 RESID 154 (A): N 122.600 122.600 126.468 -3.868 RESID 154 (A): HA 4.260 4.260 4.086 0.174 RESID 154 (A): C 177.900 177.900 178.408 -0.508 RESID 154 (A): CA 52.600 52.600 53.790 -1.190 RESID 154 (A): CB 19.300 19.300 18.974 0.326 RESID 154 (A): H 8.190 8.190 8.297 -0.107 RESID 155 (E): N 119.400 119.400 118.381 1.019 RESID 155 (E): HA 4.220 4.220 4.166 0.054 RESID 155 (E): C 176.200 176.200 176.905 -0.705 RESID 155 (E): CA 56.500 56.500 56.666 -0.166 RESID 155 (E): CB 30.300 30.300 30.019 0.281 RESID 155 (E): H 8.190 8.190 8.240 -0.050 RESID 156 (E): N 121.000 121.000 116.271 4.729 RESID 156 (E): HA 4.240 4.240 3.973 0.267 RESID 156 (E): C 175.800 175.800 175.934 -0.134 RESID 156 (E): CA 56.300 56.300 57.484 -1.184 RESID 156 (E): CB 30.300 30.300 28.924 1.376 RESID 156 (E): H 8.230 8.230 7.475 0.755 RESID 157 (F): N 121.400 121.400 117.170 4.230 RESID 157 (F): HA 4.590 4.590 4.187 0.403 RESID 157 (F): C 175.100 175.100 173.677 1.423 RESID 157 (F): CA 57.700 57.700 59.301 -1.601 RESID 157 (F): CB 39.900 39.900 38.604 1.296 RESID 157 (F): H 8.240 8.240 8.883 -0.643 RESID 158 (E): N 124.400 124.400 120.596 3.804 RESID 158 (E): HA 4.600 4.600 4.569 0.031 RESID 158 (E): CA 53.700 53.700 52.658 1.042 RESID 158 (E): CB 30.400 30.400 30.312 0.088 RESID 158 (E): H 8.130 8.130 7.807 0.323 RESID 159 (P): HA 4.460 4.460 4.547 -0.087 RESID 159 (P): C 176.200 176.200 176.126 0.074 RESID 159 (P): CA 62.800 62.800 62.282 0.518 RESID 159 (P): CB 32.300 32.300 31.118 1.182 RESID 160 (S): N 118.600 118.600 119.642 -1.042 RESID 160 (S): HA 4.780 4.780 4.772 0.008 RESID 160 (S): CA 56.200 56.200 56.237 -0.037 RESID 160 (S): CB 63.200 63.200 65.453 -2.253 RESID 160 (S): H 8.290 8.290 7.765 0.525 RESID 161 (P): HA 4.350 4.350 4.127 0.223 RESID 161 (P): C 179.400 179.400 178.494 0.906 RESID 161 (P): CA 65.500 65.500 65.567 -0.067 RESID 161 (P): CB 31.700 31.700 31.881 -0.181 RESID 162 (E): N 118.300 118.300 118.226 0.074 RESID 162 (E): HA 4.160 4.160 4.126 0.034 RESID 162 (E): C 178.300 178.300 179.036 -0.736 RESID 162 (E): CA 59.300 59.300 59.668 -0.368 RESID 162 (E): CB 29.400 29.400 28.919 0.481 RESID 162 (E): H 8.540 8.540 8.878 -0.338 RESID 163 (M): N 119.400 119.400 118.320 1.080 RESID 163 (M): HA 4.260 4.260 4.361 -0.101 RESID 163 (M): C 179.200 179.200 179.040 0.160 RESID 163 (M): CA 58.200 58.200 57.736 0.464 RESID 163 (M): CB 32.500 32.500 31.929 0.571 RESID 163 (M): H 7.830 7.830 7.637 0.193 RESID 164 (M): N 119.300 119.300 118.465 0.835 RESID 164 (M): HA 4.260 4.260 4.118 0.142 RESID 164 (M): C 178.600 178.600 178.389 0.211 RESID 164 (M): CA 58.200 58.200 59.626 -1.426 RESID 164 (M): CB 31.900 31.900 32.329 -0.429 RESID 164 (M): H 8.320 8.320 8.666 -0.346 RESID 165 (R): N 121.200 121.200 120.546 0.654 RESID 165 (R): HA 4.160 4.160 4.027 0.133 RESID 165 (R): C 178.800 178.800 178.540 0.260 RESID 165 (R): CA 59.400 59.400 59.539 -0.139 RESID 165 (R): CB 29.900 29.900 30.200 -0.300 RESID 165 (R): H 8.020 8.020 7.784 0.236 RESID 166 (I): N 120.500 120.500 119.094 1.406 RESID 166 (I): HA 3.920 3.920 3.770 0.150 RESID 166 (I): C 178.500 178.500 177.803 0.697 RESID 166 (I): CA 64.500 64.500 63.416 1.084 RESID 166 (I): CB 37.900 37.900 36.410 1.490 RESID 166 (I): H 8.110 8.110 8.421 -0.311 RESID 167 (S): N 116.300 116.300 114.787 1.513 RESID 167 (S): HA 4.240 4.240 4.142 0.098 RESID 167 (S): C 177.300 177.300 176.799 0.501 RESID 167 (S): CA 62.500 62.500 61.972 0.528 RESID 167 (S): CB 62.800 62.800 63.363 -0.563 RESID 167 (S): H 8.290 8.290 8.051 0.239 RESID 168 (Q): N 123.300 123.300 118.575 4.725 RESID 168 (Q): HA 4.110 4.110 4.311 -0.201 RESID 168 (Q): C 178.600 178.600 178.396 0.204 RESID 168 (Q): CA 59.200 59.200 58.038 1.162 RESID 168 (Q): CB 28.000 28.000 28.697 -0.697 RESID 168 (Q): H 8.080 8.080 7.665 0.415 RESID 169 (E): N 121.200 121.200 122.019 -0.819 RESID 169 (E): HA 4.090 4.090 4.050 0.040 RESID 169 (E): C 180.500 180.500 179.160 1.340 RESID 169 (E): CA 59.500 59.500 59.468 0.032 RESID 169 (E): CB 29.700 29.700 29.370 0.330 RESID 169 (E): H 8.380 8.380 8.747 -0.367 RESID 170 (R): N 120.800 120.800 119.033 1.767 RESID 170 (R): HA 4.010 4.010 4.186 -0.176 RESID 170 (R): C 178.100 178.100 179.064 -0.964 RESID 170 (R): CA 59.900 59.900 59.194 0.706 RESID 170 (R): CB 30.600 30.600 29.894 0.706 RESID 170 (R): H 8.670 8.670 8.065 0.605 RESID 171 (G): N 108.200 108.200 107.097 1.103 RESID 171 (G): C 176.600 176.600 176.066 0.534 RESID 171 (G): CA 47.800 47.800 47.110 0.690 RESID 171 (G): H 8.550 8.550 8.239 0.311 RESID 172 (E): N 121.900 121.900 122.484 -0.584 RESID 172 (E): HA 4.110 4.110 4.056 0.054 RESID 172 (E): C 179.300 179.300 178.597 0.703 RESID 172 (E): CA 59.300 59.300 58.691 0.609 RESID 172 (E): CB 29.300 29.300 29.159 0.141 RESID 172 (E): H 8.190 8.190 8.018 0.172 RESID 173 (A): N 123.500 123.500 122.380 1.120 RESID 173 (A): HA 4.150 4.150 3.910 0.240 RESID 173 (A): C 181.500 181.500 179.708 1.792 RESID 173 (A): CA 55.000 55.000 54.842 0.158 RESID 173 (A): CB 17.100 17.100 17.868 -0.768 RESID 173 (A): H 7.800 7.800 7.805 -0.005 RESID 174 (W): N 118.100 118.100 118.268 -0.168 RESID 174 (W): HA 4.540 4.540 4.296 0.244 RESID 174 (W): C 178.500 178.500 178.374 0.126 RESID 174 (W): CA 60.600 60.600 59.727 0.872 RESID 174 (W): CB 30.800 30.800 29.251 1.549 RESID 174 (W): H 8.400 8.400 8.232 0.168 RESID 175 (A): N 121.700 121.700 121.957 -0.257 RESID 175 (A): HA 3.920 3.920 3.841 0.079 RESID 175 (A): C 179.600 179.600 178.530 1.070 RESID 175 (A): CA 55.600 55.600 54.291 1.309 RESID 175 (A): CB 17.900 17.900 17.837 0.062 RESID 175 (A): H 8.800 8.800 7.826 0.974 RESID 176 (A): N 119.000 119.000 120.795 -1.795 RESID 176 (A): HA 4.190 4.190 4.081 0.109 RESID 176 (A): C 180.300 180.300 179.188 1.112 RESID 176 (A): CA 54.800 54.800 54.343 0.457 RESID 176 (A): CB 17.900 17.900 18.614 -0.715 RESID 176 (A): H 7.860 7.860 7.885 -0.025 RESID 177 (L): N 118.500 118.500 118.270 0.230 RESID 177 (L): HA 4.210 4.210 3.984 0.226 RESID 177 (L): C 179.400 179.400 179.231 0.169 RESID 177 (L): CA 57.600 57.600 57.690 -0.090 RESID 177 (L): CB 42.700 42.700 42.099 0.601 RESID 177 (L): H 7.460 7.460 7.770 -0.310 RESID 178 (V): N 118.500 118.500 117.776 0.724 RESID 178 (V): HA 3.660 3.660 3.784 -0.124 RESID 178 (V): C 177.600 177.600 176.577 1.023 RESID 178 (V): CA 66.000 66.000 64.587 1.413 RESID 178 (V): CB 32.400 32.400 31.812 0.588 RESID 178 (V): H 8.640 8.640 7.874 0.766 RESID 179 (H): N 116.000 116.000 115.934 0.066 RESID 179 (H): HA 4.780 4.780 4.554 0.226 RESID 179 (H): C 175.300 175.300 174.872 0.428 RESID 179 (H): CA 56.200 56.200 55.962 0.238 RESID 179 (H): CB 28.500 28.500 29.972 -1.472 RESID 179 (H): H 8.150 8.150 7.561 0.589 RESID 180 (S): N 115.000 115.000 115.466 -0.466 RESID 180 (S): HA 4.480 4.480 4.623 -0.143 RESID 180 (S): C 175.100 175.100 174.268 0.832 RESID 180 (S): CA 59.500 59.500 57.508 1.992 RESID 180 (S): CB 64.000 64.000 63.835 0.165 RESID 180 (S): H 7.820 7.820 7.393 0.427 RESID 181 (G): N 111.100 111.100 114.493 -3.393 RESID 181 (G): C 173.400 173.400 173.925 -0.525 RESID 181 (G): CA 45.500 45.500 44.721 0.779 RESID 181 (G): H 8.330 8.330 8.655 -0.325 N HA C CA CB H RESID 3 (S): -2.468 -0.004 0.467 -0.736 1.650 -0.091 RESID 4 (G): 1.197 ----- 0.451 0.056 ----- 0.473 RESID 5 (Q): 3.061 0.437 0.693 -0.825 3.480 0.243 RESID 6 (A): 3.539 -0.084 1.463 0.350 -1.772 0.528 RESID 7 (T): 1.949 -0.667 -0.322 1.732 0.564 0.023 RESID 8 (E): 0.122 0.066 -1.198 -0.630 0.657 0.204 RESID 9 (R): -0.809 0.009 -0.259 -0.086 -0.847 -0.473 RESID 10 (A): -0.710 0.152 -1.117 -0.587 1.040 0.561 RESID 11 (L): -7.290 0.809 1.040 -1.446 2.887 -0.250 RESID 12 (G): 0.130 ----- 2.341 0.340 ----- 0.012 RESID 13 (R): 1.847 0.447 0.293 0.106 0.265 -0.194 RESID 14 (R): 0.223 0.056 -0.317 -1.042 1.819 0.012 RESID 15 (T): -1.793 -0.189 -1.020 1.052 0.016 0.358 RESID 16 (I): 0.761 0.494 ----- 1.000 0.608 0.528 RESID 17 (P): ----- -0.054 0.744 2.564 -0.955 ----- RESID 18 (A): -6.786 0.028 -0.007 -0.563 0.051 -0.332 RESID 19 (G): 2.270 ----- -0.217 -0.890 ----- 0.568 RESID 20 (E): -0.948 0.099 0.377 0.505 -0.332 -0.115 RESID 21 (A): 2.292 -0.069 0.870 0.404 0.411 0.681 RESID 22 (R): 0.714 0.345 -2.203 0.881 0.183 -0.067 RESID 23 (S): 0.493 0.442 1.316 -0.907 2.152 -0.048 RESID 24 (I): -8.569 0.237 1.143 -1.639 0.136 -0.675 RESID 25 (I): -2.197 0.544 0.085 0.135 1.795 0.518 RESID 26 (I): -0.673 0.127 0.151 -0.820 3.612 0.848 RESID 27 (R): -3.789 0.590 0.939 -0.584 0.195 -0.042 RESID 28 (Q): 1.716 -0.764 -1.648 -0.011 1.101 0.641 RESID 29 (R): -0.427 0.113 -0.340 1.446 2.202 0.257 RESID 30 (Y): -4.616 0.209 0.430 -1.591 3.688 0.028 RESID 31 (D): 0.647 0.265 -0.636 -1.587 -0.377 0.247 RESID 32 (A): 1.240 -0.054 ----- 0.727 -0.705 -0.001 RESID 33 (P): ----- 0.144 0.501 -0.824 0.031 ----- RESID 34 (V): 4.207 0.262 -0.417 -0.372 0.038 0.082 RESID 35 (D): -3.432 -0.045 0.646 -0.002 -0.035 -0.223 RESID 36 (E): -0.240 0.198 -0.156 -0.935 0.417 -0.957 RESID 37 (V): 2.137 -0.207 -0.865 0.700 -0.336 -0.028 RESID 38 (W): -1.624 -0.204 2.296 0.284 -0.366 0.814 RESID 39 (S): -0.605 -0.069 -0.940 1.148 -0.019 0.236 RESID 40 (A): -3.413 -0.361 -3.169 0.187 0.534 -0.655 RESID 41 (C): -2.933 -0.025 -3.920 0.267 2.736 -0.790 RESID 42 (T): -12.253 0.050 -0.802 -0.011 2.095 -0.609 RESID 43 (D): -0.685 0.078 ----- -0.935 0.197 0.018 RESID 44 (P): ----- -0.128 -1.547 0.595 0.812 ----- RESID 45 (N): -3.100 0.109 -1.132 -0.404 0.508 0.090 RESID 46 (R): -0.681 0.411 -1.829 -0.223 1.414 -0.115 RESID 47 (I): -0.030 0.633 0.370 -0.247 2.027 0.988 RESID 48 (N): -3.876 -0.792 -1.015 -0.070 0.132 -0.465 RESID 49 (R): -3.167 0.018 -2.309 -1.887 -0.286 -0.131 RESID 50 (W): -2.617 0.011 -0.891 -0.157 0.750 -0.685 RESID 51 (F): 9.167 0.089 -0.383 -1.718 -3.608 0.609 RESID 52 (I): 4.960 -0.241 -2.168 -0.816 3.392 -1.120 RESID 53 (E): -4.324 -0.432 ----- 0.875 1.472 -0.160 RESID 54 (P): ----- 0.120 -0.894 -0.595 -0.043 ----- RESID 55 (K): -5.696 0.324 -0.514 -1.928 1.417 -0.224 RESID 56 (G): -0.391 ----- -2.799 0.502 ----- 0.613 RESID 57 (D): 1.659 0.483 -1.587 -3.735 -0.424 -0.663 RESID 58 (L): 10.033 0.317 -1.918 -1.221 -2.380 0.610 RESID 59 (R): 3.928 0.133 ----- -0.272 0.147 0.395 RESID 60 (E): 0.453 -0.142 -0.064 1.981 1.293 0.444 RESID 61 (G): 2.090 ----- 0.587 0.959 ----- 0.284 RESID 62 (G): -0.211 ----- 1.942 -0.355 ----- 0.520 RESID 63 (N): 1.791 0.248 -2.751 0.537 -0.629 0.528 RESID 64 (F): -3.706 -0.342 -1.186 0.953 2.313 -0.169 RESID 65 (A): 2.270 -0.033 1.022 0.609 0.396 0.496 RESID 66 (L): 1.842 -0.097 -1.120 -0.891 -0.868 -0.057 RESID 67 (Q): 8.260 -0.422 0.193 2.119 -1.866 0.222 RESID 68 (G): 0.591 ----- -0.320 0.264 ----- 0.036 RESID 69 (N): 6.967 0.006 0.668 0.008 2.400 0.268 RESID 70 (A): 7.288 -0.228 -0.352 2.258 -2.140 1.237 RESID 71 (S): -1.235 -0.117 -1.473 -0.708 0.687 -0.106 RESID 72 (G): -4.538 ----- 0.158 1.559 ----- -0.407 RESID 73 (D): -4.882 0.679 -0.705 -2.017 1.255 0.381 RESID 74 (I): -3.045 0.244 -0.708 2.097 1.442 -0.448 RESID 75 (L): 2.472 0.071 0.829 -0.251 -0.505 0.418 RESID 76 (R): -0.926 0.161 1.391 -0.867 0.593 0.146 RESID 77 (C): 2.181 0.402 -2.182 -3.454 1.904 1.701 RESID 78 (E): 3.061 0.061 ----- -0.313 -1.483 0.290 RESID 79 (P): ----- -0.881 ----- -0.855 0.330 ----- RESID 80 (P): ----- -0.691 -4.172 2.319 -1.687 ----- RESID 81 (R): -5.986 0.443 1.086 0.151 2.588 -0.078 RESID 82 (R): 7.654 0.254 -1.527 1.172 0.018 -0.179 RESID 83 (L): 13.493 -0.078 -0.878 -0.298 1.886 0.089 RESID 84 (T): 3.071 0.244 -0.369 0.288 0.674 0.818 RESID 85 (I): -1.477 0.550 0.338 0.799 -0.668 1.080 RESID 86 (S): 3.543 0.443 -1.701 0.173 -0.218 0.798 RESID 87 (W): -1.970 0.141 1.905 0.865 -0.552 -0.694 RESID 88 (V): 2.588 0.126 0.938 0.279 1.492 1.121 RESID 89 (Y): 1.234 -0.156 -1.223 2.012 1.203 1.325 RESID 90 (E): -0.807 -0.324 -0.012 0.545 -0.796 -1.257 RESID 91 (G): 0.549 ----- -0.025 0.402 ----- 0.147 RESID 92 (K): -2.884 0.267 ----- -0.895 0.834 0.671 RESID 93 (P): ----- 0.251 0.572 -0.459 -0.796 ----- RESID 94 (D): 0.994 -0.101 0.161 0.073 -0.560 0.223 RESID 95 (S): -1.848 0.284 0.571 0.615 -0.616 0.374 RESID 96 (E): 2.609 0.419 -2.330 2.149 3.478 0.444 RESID 97 (V): 1.287 0.592 -1.001 -1.328 1.020 0.743 RESID 98 (E): -1.349 0.684 -1.706 -0.416 1.785 0.849 RESID 99 (L): 0.966 0.059 0.702 -0.589 1.308 0.619 RESID 100 (R): -2.538 0.728 1.256 -0.716 1.400 0.753 RESID 101 (L): -5.598 -0.120 0.915 -0.745 1.027 0.203 RESID 102 (S): -2.957 0.052 0.174 0.181 -0.256 0.293 RESID 103 (E): 2.441 -0.151 0.859 1.615 -0.775 0.754 RESID 104 (E): -1.585 -0.086 -0.564 -0.164 0.199 -0.354 RESID 105 (G): 2.059 ----- 0.105 -0.243 ----- 0.267 RESID 106 (D): -0.060 -0.075 -0.846 0.689 -0.955 0.129 RESID 107 (G): 2.667 ----- 1.365 0.273 ----- 0.171 RESID 108 (T): 5.604 -0.035 0.238 1.620 0.503 0.484 RESID 109 (L): -0.096 -0.524 -1.047 0.633 -0.744 1.019 RESID 110 (L): 2.424 -0.139 -0.784 1.204 1.498 0.360 RESID 111 (E): -1.146 0.522 -1.657 -0.172 2.056 0.188 RESID 112 (L): -1.249 0.218 -1.227 -0.387 1.956 0.242 RESID 113 (E): -1.089 0.851 -0.393 -1.707 1.642 0.554 RESID 114 (H): 0.338 0.097 0.794 0.100 1.905 0.290 RESID 115 (A): -2.220 -0.136 -0.301 -0.269 0.572 0.704 RESID 116 (T): -1.812 0.224 -1.918 -1.792 -2.278 0.308 RESID 117 (T): 1.191 -0.039 0.072 0.462 -0.029 -0.084 RESID 118 (S): -1.587 0.144 0.272 -1.863 -2.940 0.247 RESID 119 (E): 4.315 -0.047 -0.270 -0.634 0.198 -0.127 RESID 120 (Q): -1.411 0.054 0.173 -0.826 -0.109 -0.078 RESID 121 (M): -0.940 0.028 -1.710 -0.439 0.541 -0.440 RESID 122 (L): -0.629 -0.251 -2.002 0.435 0.271 -0.406 RESID 123 (V): -4.619 -0.239 -1.599 0.273 0.968 -0.809 RESID 124 (E): -3.516 -0.119 1.695 -0.331 0.476 -1.058 RESID 125 (V): -0.915 0.144 0.281 -0.960 -0.417 1.074 RESID 126 (G): 3.774 ----- -0.782 0.668 ----- 0.001 RESID 127 (V): -2.238 -0.272 1.166 1.817 0.847 -0.192 RESID 128 (G): -1.746 ----- 2.118 0.028 ----- 0.066 RESID 129 (W): 1.193 0.616 0.643 -0.350 0.748 0.982 RESID 130 (E): -0.839 0.085 0.518 3.306 1.094 0.410 RESID 131 (M): -1.887 0.272 0.626 -0.836 -2.117 -0.039 RESID 132 (A): -2.775 0.055 0.849 0.509 -0.426 -0.058 RESID 133 (L): -1.430 0.536 1.332 0.200 0.421 0.674 RESID 134 (D): 1.990 0.320 1.340 0.498 -0.861 -0.102 RESID 135 (F): 1.385 0.166 -0.016 1.033 0.775 0.093 RESID 136 (L): 2.017 -0.846 0.175 0.672 -1.917 0.127 RESID 137 (G): -2.888 ----- -0.089 0.364 ----- -0.119 RESID 138 (M): -1.542 -0.058 -0.396 0.335 1.716 -0.454 RESID 139 (F): -1.136 0.103 1.732 -0.874 -0.382 0.533 RESID 140 (I): 3.173 -0.194 -0.550 -1.122 -0.906 0.320 RESID 141 (R): -3.298 -0.020 -0.390 0.778 0.964 -0.462 RESID 142 (G): 0.614 ----- 0.323 0.600 ----- -0.172 RESID 143 (D): -1.384 0.253 -1.718 -1.342 0.584 0.308 RESID 144 (L): -0.516 0.245 ----- -1.092 1.254 0.363 RESID 145 (P): ----- -0.205 0.439 1.486 -0.815 ----- RESID 146 (G): 1.537 ----- 0.409 0.074 ----- -0.059 RESID 147 (G): -1.593 ----- ----- -0.253 ----- 0.551 RESID 148 (P): ----- -0.063 0.456 0.323 -0.146 ----- RESID 149 (V): 3.045 0.102 ----- -0.241 0.521 0.123 RESID 150 (P): ----- 0.135 -0.005 -1.909 0.499 ----- RESID 151 (E): 3.161 0.067 ----- 1.130 1.610 0.064 RESID 152 (D): 1.074 0.232 1.419 -0.744 1.304 0.574 RESID 153 (A): 3.292 -0.130 1.149 0.754 -1.227 0.071 RESID 154 (A): -3.868 0.174 -0.508 -1.190 0.326 -0.107 RESID 155 (E): 1.019 0.054 -0.705 -0.166 0.281 -0.050 RESID 156 (E): 4.729 0.267 -0.134 -1.184 1.376 0.755 RESID 157 (F): 4.230 0.403 1.423 -1.601 1.296 -0.643 RESID 158 (E): 3.804 0.031 ----- 1.042 0.088 0.323 RESID 159 (P): ----- -0.087 0.074 0.518 1.182 ----- RESID 160 (S): -1.042 0.008 ----- -0.037 -2.253 0.525 RESID 161 (P): ----- 0.223 0.906 -0.067 -0.181 ----- RESID 162 (E): 0.074 0.034 -0.736 -0.368 0.481 -0.338 RESID 163 (M): 1.080 -0.101 0.160 0.464 0.571 0.193 RESID 164 (M): 0.835 0.142 0.211 -1.426 -0.429 -0.346 RESID 165 (R): 0.654 0.133 0.260 -0.139 -0.300 0.236 RESID 166 (I): 1.406 0.150 0.697 1.084 1.490 -0.311 RESID 167 (S): 1.513 0.098 0.501 0.528 -0.563 0.239 RESID 168 (Q): 4.725 -0.201 0.204 1.162 -0.697 0.415 RESID 169 (E): -0.819 0.040 1.340 0.032 0.330 -0.367 RESID 170 (R): 1.767 -0.176 -0.964 0.706 0.706 0.605 RESID 171 (G): 1.103 ----- 0.534 0.690 ----- 0.311 RESID 172 (E): -0.584 0.054 0.703 0.609 0.141 0.172 RESID 173 (A): 1.120 0.240 1.792 0.158 -0.768 -0.005 RESID 174 (W): -0.168 0.244 0.126 0.872 1.549 0.168 RESID 175 (A): -0.257 0.079 1.070 1.309 0.062 0.974 RESID 176 (A): -1.795 0.109 1.112 0.457 -0.715 -0.025 RESID 177 (L): 0.230 0.226 0.169 -0.090 0.601 -0.310 RESID 178 (V): 0.724 -0.124 1.023 1.413 0.588 0.766 RESID 179 (H): 0.066 0.226 0.428 0.238 -1.472 0.589 RESID 180 (S): -0.466 -0.143 0.832 1.992 0.165 0.427 RESID 181 (G): -3.393 ----- -0.525 0.779 ----- -0.325 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 168 Average Difference: -0.103 +/- 3.312 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 199 Average Difference: -0.084 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 166 Average Difference: 0.115 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 180 Average Difference: -0.038 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 161 Average Difference: -0.395 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 168 Average Difference: -0.161 +/- 0.492 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 122.596 3.004 RESID 2 (A): HA 4.300 4.300 4.301 -0.001 RESID 2 (A): C 177.600 177.600 178.974 -1.374 RESID 2 (A): CA 52.600 52.600 54.798 -2.198 RESID 2 (A): CB 19.200 19.200 18.517 0.683 RESID 2 (A): H 8.380 8.380 8.648 -0.268 RESID 3 (S): N 115.000 115.000 111.586 3.414 RESID 3 (S): HA 4.390 4.390 4.118 0.272 RESID 3 (S): C 175.100 175.100 175.006 0.094 RESID 3 (S): CA 58.500 58.500 59.652 -1.152 RESID 3 (S): CB 63.800 63.800 62.186 1.614 RESID 3 (S): H 8.250 8.250 8.420 -0.170 RESID 4 (G): N 110.700 110.700 112.806 -2.106 RESID 4 (G): C 174.000 174.000 173.389 0.611 RESID 4 (G): CA 45.400 45.400 44.706 0.694 RESID 4 (G): H 8.390 8.390 8.019 0.371 RESID 5 (Q): N 120.100 120.100 121.065 -0.965 RESID 5 (Q): HA 4.310 4.310 4.105 0.205 RESID 5 (Q): C 175.500 175.500 175.334 0.166 RESID 5 (Q): CA 55.600 55.600 55.186 0.414 RESID 5 (Q): CB 29.700 29.700 27.974 1.726 RESID 5 (Q): H 8.190 8.190 8.302 -0.112 RESID 6 (A): N 126.000 126.000 130.475 -4.475 RESID 6 (A): HA 4.360 4.360 4.411 -0.051 RESID 6 (A): C 177.300 177.300 176.185 1.115 RESID 6 (A): CA 52.300 52.300 51.214 1.086 RESID 6 (A): CB 19.200 19.200 18.301 0.899 RESID 6 (A): H 8.400 8.400 8.380 0.020 RESID 7 (T): N 119.200 119.200 120.122 -0.922 RESID 7 (T): HA 4.370 4.370 4.914 -0.544 RESID 7 (T): C 173.600 173.600 174.140 -0.540 RESID 7 (T): CA 63.200 63.200 62.044 1.156 RESID 7 (T): CB 70.600 70.600 69.713 0.887 RESID 7 (T): H 8.180 8.180 7.836 0.344 RESID 8 (E): N 127.500 127.500 128.730 -1.230 RESID 8 (E): HA 4.540 4.540 4.604 -0.064 RESID 8 (E): C 174.200 174.200 175.385 -1.185 RESID 8 (E): CA 55.100 55.100 54.526 0.573 RESID 8 (E): CB 31.900 31.900 31.453 0.447 RESID 8 (E): H 8.810 8.810 8.616 0.194 RESID 9 (R): N 122.100 122.100 124.393 -2.293 RESID 9 (R): HA 5.060 5.060 4.393 0.667 RESID 9 (R): C 175.000 175.000 175.723 -0.723 RESID 9 (R): CA 54.800 54.800 56.138 -1.338 RESID 9 (R): CB 31.600 31.600 30.377 1.224 RESID 9 (R): H 8.070 8.070 8.728 -0.658 RESID 10 (A): N 126.300 126.300 126.571 -0.271 RESID 10 (A): HA 4.640 4.640 4.680 -0.040 RESID 10 (A): C 173.800 173.800 175.076 -1.276 RESID 10 (A): CA 51.100 51.100 51.522 -0.422 RESID 10 (A): CB 22.800 22.800 21.834 0.966 RESID 10 (A): H 9.390 9.390 8.615 0.775 RESID 11 (L): N 117.500 117.500 119.742 -2.242 RESID 11 (L): HA 5.790 5.790 5.456 0.334 RESID 11 (L): C 178.100 178.100 175.709 2.391 RESID 11 (L): CA 53.100 53.100 53.451 -0.351 RESID 11 (L): CB 45.400 45.400 46.411 -1.011 RESID 11 (L): H 8.280 8.280 8.317 -0.037 RESID 12 (G): N 113.400 113.400 109.114 4.286 RESID 12 (G): C 174.800 174.800 172.251 2.549 RESID 12 (G): CA 44.500 44.500 45.935 -1.435 RESID 12 (G): H 8.830 8.830 8.835 -0.005 RESID 13 (R): N 119.600 119.600 119.009 0.591 RESID 13 (R): HA 5.040 5.040 4.614 0.426 RESID 13 (R): C 174.900 174.900 174.207 0.693 RESID 13 (R): CA 55.800 55.800 54.214 1.586 RESID 13 (R): CB 33.600 33.600 32.534 1.066 RESID 13 (R): H 8.160 8.160 8.179 -0.019 RESID 14 (R): N 121.900 121.900 121.451 0.449 RESID 14 (R): HA 4.530 4.530 4.595 -0.065 RESID 14 (R): C 174.000 174.000 174.453 -0.453 RESID 14 (R): CA 55.200 55.200 55.606 -0.406 RESID 14 (R): CB 34.700 34.700 32.822 1.878 RESID 14 (R): H 8.780 8.780 8.922 -0.142 RESID 15 (T): N 121.700 121.700 122.767 -1.067 RESID 15 (T): HA 4.420 4.420 4.720 -0.300 RESID 15 (T): C 173.700 173.700 174.485 -0.785 RESID 15 (T): CA 63.600 63.600 62.725 0.875 RESID 15 (T): CB 68.600 68.600 69.329 -0.729 RESID 15 (T): H 8.800 8.800 8.413 0.387 RESID 16 (I): N 124.200 124.200 121.045 3.155 RESID 16 (I): HA 4.940 4.940 4.852 0.088 RESID 16 (I): CA 59.300 59.300 57.374 1.926 RESID 16 (I): CB 38.200 38.200 39.125 -0.925 RESID 16 (I): H 8.420 8.420 8.365 0.055 RESID 17 (P): HA 4.180 4.180 4.193 -0.013 RESID 17 (P): C 178.100 178.100 176.766 1.334 RESID 17 (P): CA 67.200 67.200 65.637 1.563 RESID 17 (P): CB 30.700 30.700 31.369 -0.669 RESID 18 (A): N 114.800 114.800 118.450 -3.650 RESID 18 (A): HA 4.270 4.270 4.214 0.056 RESID 18 (A): C 177.000 177.000 177.743 -0.743 RESID 18 (A): CA 53.100 53.100 53.259 -0.159 RESID 18 (A): CB 19.500 19.500 19.700 -0.200 RESID 18 (A): H 8.060 8.060 8.136 -0.076 RESID 19 (G): N 107.100 107.100 105.623 1.477 RESID 19 (G): C 171.900 171.900 172.121 -0.221 RESID 19 (G): CA 44.000 44.000 44.645 -0.645 RESID 19 (G): H 8.140 8.140 7.442 0.698 RESID 20 (E): N 120.000 120.000 122.007 -2.007 RESID 20 (E): HA 4.320 4.320 4.243 0.077 RESID 20 (E): C 175.600 175.600 175.153 0.447 RESID 20 (E): CA 57.300 57.300 57.239 0.061 RESID 20 (E): CB 29.100 29.100 29.662 -0.562 RESID 20 (E): H 8.380 8.380 8.515 -0.135 RESID 21 (A): N 129.500 129.500 127.958 1.542 RESID 21 (A): HA 4.610 4.610 4.729 -0.119 RESID 21 (A): C 177.200 177.200 175.813 1.387 RESID 21 (A): CA 51.200 51.200 50.836 0.364 RESID 21 (A): CB 22.500 22.500 22.432 0.068 RESID 21 (A): H 8.660 8.660 8.398 0.262 RESID 22 (R): N 120.400 120.400 117.990 2.410 RESID 22 (R): HA 4.950 4.950 4.698 0.252 RESID 22 (R): C 173.400 173.400 175.175 -1.775 RESID 22 (R): CA 55.500 55.500 54.161 1.339 RESID 22 (R): CB 32.500 32.500 32.877 -0.377 RESID 22 (R): H 8.090 8.090 8.256 -0.166 RESID 23 (S): N 113.800 113.800 114.694 -0.894 RESID 23 (S): HA 5.560 5.560 5.469 0.091 RESID 23 (S): C 174.500 174.500 173.870 0.630 RESID 23 (S): CA 55.600 55.600 56.856 -1.256 RESID 23 (S): CB 67.300 67.300 65.859 1.441 RESID 23 (S): H 8.080 8.080 8.617 -0.537 RESID 24 (I): N 112.700 112.700 118.768 -6.068 RESID 24 (I): HA 4.950 4.950 4.760 0.190 RESID 24 (I): C 175.400 175.400 174.462 0.938 RESID 24 (I): CA 58.300 58.300 60.321 -2.021 RESID 24 (I): CB 39.900 39.900 39.060 0.840 RESID 24 (I): H 7.980 7.980 8.490 -0.510 RESID 25 (I): N 121.800 121.800 126.829 -5.029 RESID 25 (I): HA 4.960 4.960 4.998 -0.038 RESID 25 (I): C 174.800 174.800 175.209 -0.409 RESID 25 (I): CA 60.700 60.700 59.426 1.274 RESID 25 (I): CB 41.300 41.300 39.310 1.990 RESID 25 (I): H 8.960 8.960 8.053 0.907 RESID 26 (I): N 127.900 127.900 128.060 -0.160 RESID 26 (I): HA 4.770 4.770 4.531 0.239 RESID 26 (I): C 175.000 175.000 174.449 0.551 RESID 26 (I): CA 59.900 59.900 60.520 -0.620 RESID 26 (I): CB 42.100 42.100 38.313 3.787 RESID 26 (I): H 9.210 9.210 8.548 0.662 RESID 27 (R): N 124.100 124.100 128.340 -4.240 RESID 27 (R): HA 5.850 5.850 5.368 0.482 RESID 27 (R): C 176.200 176.200 174.519 1.681 RESID 27 (R): CA 54.100 54.100 54.051 0.049 RESID 27 (R): CB 32.900 32.900 34.053 -1.153 RESID 27 (R): H 8.670 8.670 8.666 0.004 RESID 28 (Q): N 122.900 122.900 122.614 0.286 RESID 28 (Q): HA 4.710 4.710 5.140 -0.430 RESID 28 (Q): C 173.200 173.200 173.743 -0.543 RESID 28 (Q): CA 54.400 54.400 54.552 -0.152 RESID 28 (Q): CB 35.200 35.200 32.364 2.836 RESID 28 (Q): H 9.310 9.310 8.452 0.858 RESID 29 (R): N 121.400 121.400 122.988 -1.588 RESID 29 (R): HA 5.260 5.260 5.056 0.204 RESID 29 (R): C 175.400 175.400 175.782 -0.382 RESID 29 (R): CA 55.100 55.100 54.053 1.047 RESID 29 (R): CB 32.500 32.500 30.231 2.269 RESID 29 (R): H 8.510 8.510 8.114 0.396 RESID 30 (Y): N 120.000 120.000 124.267 -4.267 RESID 30 (Y): HA 4.600 4.600 4.511 0.089 RESID 30 (Y): C 175.600 175.600 175.995 -0.395 RESID 30 (Y): CA 56.900 56.900 57.489 -0.589 RESID 30 (Y): CB 42.700 42.700 39.904 2.796 RESID 30 (Y): H 9.140 9.140 8.726 0.414 RESID 31 (D): N 126.400 126.400 121.991 4.409 RESID 31 (D): HA 4.880 4.880 4.778 0.102 RESID 31 (D): C 174.500 174.500 175.054 -0.554 RESID 31 (D): CA 53.200 53.200 54.697 -1.497 RESID 31 (D): CB 39.200 39.200 40.687 -1.487 RESID 31 (D): H 9.140 9.140 8.865 0.275 RESID 32 (A): N 123.100 123.100 122.170 0.930 RESID 32 (A): HA 4.690 4.690 4.739 -0.049 RESID 32 (A): CA 50.100 50.100 49.117 0.983 RESID 32 (A): CB 20.200 20.200 20.257 -0.057 RESID 32 (A): H 7.770 7.770 7.366 0.404 RESID 33 (P): HA 4.650 4.650 4.603 0.047 RESID 33 (P): C 178.100 178.100 177.895 0.205 RESID 33 (P): CA 62.000 62.000 62.788 -0.789 RESID 33 (P): CB 33.000 33.000 32.908 0.092 RESID 34 (V): N 123.500 123.500 121.779 1.721 RESID 34 (V): HA 3.960 3.960 3.563 0.397 RESID 34 (V): C 177.500 177.500 177.564 -0.064 RESID 34 (V): CA 66.000 66.000 67.203 -1.203 RESID 34 (V): CB 32.000 32.000 31.467 0.533 RESID 34 (V): H 8.570 8.570 8.273 0.297 RESID 35 (D): N 116.200 116.200 118.440 -2.240 RESID 35 (D): HA 4.290 4.290 4.288 0.002 RESID 35 (D): C 178.800 178.800 178.525 0.275 RESID 35 (D): CA 57.500 57.500 57.833 -0.333 RESID 35 (D): CB 40.400 40.400 40.305 0.095 RESID 35 (D): H 8.520 8.520 8.517 0.003 RESID 36 (E): N 120.100 120.100 119.946 0.154 RESID 36 (E): HA 4.260 4.260 4.144 0.116 RESID 36 (E): C 179.000 179.000 179.088 -0.088 RESID 36 (E): CA 58.400 58.400 59.087 -0.687 RESID 36 (E): CB 29.700 29.700 29.553 0.147 RESID 36 (E): H 7.360 7.360 7.671 -0.311 RESID 37 (V): N 121.800 121.800 119.811 1.989 RESID 37 (V): HA 3.370 3.370 3.694 -0.324 RESID 37 (V): C 177.100 177.100 177.476 -0.376 RESID 37 (V): CA 66.900 66.900 66.504 0.396 RESID 37 (V): CB 31.000 31.000 31.376 -0.376 RESID 37 (V): H 7.680 7.680 7.823 -0.143 RESID 38 (W): N 119.800 119.800 122.242 -2.442 RESID 38 (W): HA 3.990 3.990 4.359 -0.369 RESID 38 (W): C 180.700 180.700 177.545 3.155 RESID 38 (W): CA 60.900 60.900 60.380 0.520 RESID 38 (W): CB 29.300 29.300 29.837 -0.537 RESID 38 (W): H 9.160 9.160 8.823 0.337 RESID 39 (S): N 116.100 116.100 115.851 0.249 RESID 39 (S): HA 4.010 4.010 4.334 -0.324 RESID 39 (S): C 175.700 175.700 176.610 -0.910 RESID 39 (S): CA 62.700 62.700 61.612 1.087 RESID 39 (S): CB 62.700 62.700 62.664 0.036 RESID 39 (S): H 8.230 8.230 7.807 0.423 RESID 40 (A): N 122.300 122.300 124.531 -2.231 RESID 40 (A): HA 4.020 4.020 4.339 -0.319 RESID 40 (A): C 176.700 176.700 179.892 -3.192 RESID 40 (A): CA 55.200 55.200 55.451 -0.251 RESID 40 (A): CB 18.800 18.800 18.246 0.554 RESID 40 (A): H 7.770 7.770 7.855 -0.085 RESID 41 (C): N 109.400 109.400 116.625 -7.225 RESID 41 (C): HA 4.510 4.510 4.620 -0.110 RESID 41 (C): C 172.200 172.200 176.065 -3.865 RESID 41 (C): CA 61.100 61.100 62.057 -0.957 RESID 41 (C): CB 29.800 29.800 26.731 3.069 RESID 41 (C): H 7.080 7.080 8.155 -1.075 RESID 42 (T): N 100.100 100.100 112.179 -12.079 RESID 42 (T): HA 4.240 4.240 4.236 0.004 RESID 42 (T): C 173.500 173.500 174.664 -1.164 RESID 42 (T): CA 62.200 62.200 62.342 -0.142 RESID 42 (T): CB 71.800 71.800 69.761 2.039 RESID 42 (T): H 6.800 6.800 7.492 -0.692 RESID 43 (D): N 123.000 123.000 124.648 -1.648 RESID 43 (D): HA 5.080 5.080 4.913 0.167 RESID 43 (D): CA 50.600 50.600 52.413 -1.813 RESID 43 (D): CB 42.000 42.000 42.816 -0.817 RESID 43 (D): H 8.040 8.040 7.619 0.421 RESID 44 (P): HA 3.960 3.960 4.083 -0.123 RESID 44 (P): C 176.300 176.300 177.950 -1.650 RESID 44 (P): CA 65.900 65.900 66.176 -0.276 RESID 44 (P): CB 32.700 32.700 31.855 0.845 RESID 45 (N): N 112.700 112.700 113.740 -1.040 RESID 45 (N): HA 4.520 4.520 4.385 0.135 RESID 45 (N): C 175.900 175.900 177.020 -1.120 RESID 45 (N): CA 55.100 55.100 55.835 -0.735 RESID 45 (N): CB 38.900 38.900 38.224 0.676 RESID 45 (N): H 8.160 8.160 8.810 -0.650 RESID 46 (R): N 117.700 117.700 118.229 -0.529 RESID 46 (R): HA 4.250 4.250 4.188 0.062 RESID 46 (R): C 177.100 177.100 178.501 -1.401 RESID 46 (R): CA 58.400 58.400 57.716 0.684 RESID 46 (R): CB 31.800 31.800 30.130 1.670 RESID 46 (R): H 7.940 7.940 7.769 0.171 RESID 47 (I): N 120.100 120.100 119.827 0.273 RESID 47 (I): HA 3.420 3.420 3.027 0.393 RESID 47 (I): C 177.400 177.400 177.317 0.083 RESID 47 (I): CA 64.400 64.400 64.313 0.087 RESID 47 (I): CB 39.500 39.500 37.361 2.139 RESID 47 (I): H 8.610 8.610 7.929 0.681 RESID 48 (N): N 112.100 112.100 117.337 -5.237 RESID 48 (N): HA 3.780 3.780 4.223 -0.443 RESID 48 (N): C 175.300 175.300 177.126 -1.826 RESID 48 (N): CA 54.400 54.400 55.993 -1.593 RESID 48 (N): CB 38.200 38.200 38.493 -0.293 RESID 48 (N): H 7.440 7.440 8.255 -0.815 RESID 49 (R): N 115.600 115.600 119.089 -3.489 RESID 49 (R): HA 4.120 4.120 4.139 -0.019 RESID 49 (R): C 174.700 174.700 177.192 -2.492 RESID 49 (R): CA 55.900 55.900 57.571 -1.671 RESID 49 (R): CB 29.900 29.900 30.001 -0.101 RESID 49 (R): H 7.370 7.370 7.181 0.189 RESID 50 (W): N 112.500 112.500 116.346 -3.846 RESID 50 (W): HA 4.860 4.860 4.686 0.174 RESID 50 (W): C 173.400 173.400 175.458 -2.058 RESID 50 (W): CA 55.800 55.800 57.036 -1.236 RESID 50 (W): CB 31.500 31.500 30.188 1.312 RESID 50 (W): H 6.860 6.860 7.062 -0.202 RESID 51 (F): N 126.400 126.400 118.910 7.490 RESID 51 (F): HA 4.690 4.690 4.611 0.079 RESID 51 (F): C 173.000 173.000 173.772 -0.772 RESID 51 (F): CA 55.000 55.000 57.227 -2.227 RESID 51 (F): CB 37.600 37.600 41.080 -3.480 RESID 51 (F): H 7.830 7.830 7.313 0.517 RESID 52 (I): N 126.800 126.800 119.482 7.318 RESID 52 (I): HA 3.760 3.760 4.143 -0.383 RESID 52 (I): C 172.600 172.600 174.083 -1.483 RESID 52 (I): CA 59.900 59.900 59.522 0.378 RESID 52 (I): CB 41.600 41.600 41.725 -0.125 RESID 52 (I): H 6.010 6.010 7.230 -1.220 RESID 53 (E): N 124.400 124.400 122.751 1.649 RESID 53 (E): HA 3.850 3.850 4.264 -0.414 RESID 53 (E): CA 54.800 54.800 54.614 0.186 RESID 53 (E): CB 31.700 31.700 28.931 2.769 RESID 53 (E): H 8.280 8.280 8.373 -0.093 RESID 54 (P): HA 4.920 4.920 5.255 -0.335 RESID 54 (P): C 175.500 175.500 176.380 -0.880 RESID 54 (P): CA 62.000 62.000 61.225 0.775 RESID 54 (P): CB 31.800 31.800 33.861 -2.061 RESID 55 (K): N 120.200 120.200 118.961 1.239 RESID 55 (K): HA 4.780 4.780 4.716 0.064 RESID 55 (K): C 176.000 176.000 175.269 0.731 RESID 55 (K): CA 54.200 54.200 55.445 -1.245 RESID 55 (K): CB 35.300 35.300 36.938 -1.637 RESID 55 (K): H 8.370 8.370 8.706 -0.336 RESID 56 (G): N 109.400 109.400 109.718 -0.318 RESID 56 (G): C 171.400 171.400 173.501 -2.101 RESID 56 (G): CA 45.400 45.400 45.077 0.323 RESID 56 (G): H 8.640 8.640 8.028 0.612 RESID 57 (D): N 123.800 123.800 122.563 1.237 RESID 57 (D): HA 4.900 4.900 4.727 0.173 RESID 57 (D): C 175.600 175.600 177.484 -1.884 RESID 57 (D): CA 52.400 52.400 55.741 -3.341 RESID 57 (D): CB 40.700 40.700 41.544 -0.844 RESID 57 (D): H 7.790 7.790 8.299 -0.509 RESID 58 (L): N 122.800 122.800 114.683 8.117 RESID 58 (L): HA 4.270 4.270 3.976 0.294 RESID 58 (L): C 173.700 173.700 175.563 -1.863 RESID 58 (L): CA 54.500 54.500 55.816 -1.316 RESID 58 (L): CB 38.300 38.300 40.585 -2.285 RESID 58 (L): H 8.330 8.330 7.805 0.525 RESID 59 (R): N 121.800 121.800 117.590 4.210 RESID 59 (R): HA 4.710 4.710 4.705 0.005 RESID 59 (R): CA 54.100 54.100 53.435 0.665 RESID 59 (R): CB 31.800 31.800 31.709 0.091 RESID 59 (R): H 8.120 8.120 7.656 0.464 RESID 60 (E): N 122.800 122.800 122.288 0.512 RESID 60 (E): HA 3.870 3.870 4.005 -0.135 RESID 60 (E): C 177.200 177.200 177.527 -0.327 RESID 60 (E): CA 60.000 60.000 58.369 1.631 RESID 60 (E): CB 30.200 30.200 29.803 0.397 RESID 60 (E): H 9.130 9.130 8.792 0.338 RESID 61 (G): N 117.100 117.100 114.752 2.348 RESID 61 (G): C 174.900 174.900 173.979 0.921 RESID 61 (G): CA 45.600 45.600 44.839 0.761 RESID 61 (G): H 8.710 8.710 8.618 0.092 RESID 62 (G): N 110.300 110.300 108.862 1.438 RESID 62 (G): C 174.200 174.200 172.208 1.992 RESID 62 (G): CA 43.400 43.400 43.632 -0.232 RESID 62 (G): H 8.760 8.760 8.293 0.467 RESID 63 (N): N 117.800 117.800 116.106 1.694 RESID 63 (N): HA 5.490 5.490 5.405 0.085 RESID 63 (N): C 171.400 171.400 173.432 -2.032 RESID 63 (N): CA 52.900 52.900 52.642 0.258 RESID 63 (N): CB 41.500 41.500 42.183 -0.683 RESID 63 (N): H 8.890 8.890 8.401 0.489 RESID 64 (F): N 113.500 113.500 114.750 -1.250 RESID 64 (F): HA 5.500 5.500 5.528 -0.028 RESID 64 (F): C 173.200 173.200 173.560 -0.360 RESID 64 (F): CA 55.900 55.900 55.203 0.697 RESID 64 (F): CB 44.600 44.600 42.981 1.619 RESID 64 (F): H 8.700 8.700 8.821 -0.121 RESID 65 (A): N 122.200 122.200 121.020 1.180 RESID 65 (A): HA 4.350 4.350 4.558 -0.208 RESID 65 (A): C 176.000 176.000 175.080 0.920 RESID 65 (A): CA 52.500 52.500 51.668 0.832 RESID 65 (A): CB 21.800 21.800 21.386 0.414 RESID 65 (A): H 8.690 8.690 8.869 -0.179 RESID 66 (L): N 123.800 123.800 124.298 -0.498 RESID 66 (L): HA 4.520 4.520 4.825 -0.305 RESID 66 (L): C 175.800 175.800 176.914 -1.114 RESID 66 (L): CA 52.500 52.500 53.750 -1.250 RESID 66 (L): CB 42.400 42.400 43.363 -0.963 RESID 66 (L): H 8.350 8.350 8.509 -0.159 RESID 67 (Q): N 127.400 127.400 123.649 3.751 RESID 67 (Q): HA 3.900 3.900 4.213 -0.313 RESID 67 (Q): C 176.600 176.600 176.425 0.175 RESID 67 (Q): CA 57.800 57.800 56.019 1.781 RESID 67 (Q): CB 28.000 28.000 28.553 -0.553 RESID 67 (Q): H 8.590 8.590 7.991 0.599 RESID 68 (G): N 114.800 114.800 115.426 -0.626 RESID 68 (G): C 173.700 173.700 173.647 0.053 RESID 68 (G): CA 45.700 45.700 45.099 0.601 RESID 68 (G): H 8.920 8.920 8.508 0.412 RESID 69 (N): N 124.000 124.000 118.306 5.694 RESID 69 (N): HA 4.600 4.600 4.904 -0.304 RESID 69 (N): C 173.300 173.300 172.768 0.532 RESID 69 (N): CA 52.900 52.900 53.441 -0.541 RESID 69 (N): CB 41.600 41.600 39.407 2.193 RESID 69 (N): H 8.360 8.360 7.984 0.376 RESID 70 (A): N 127.200 127.200 119.515 7.685 RESID 70 (A): HA 4.170 4.170 4.310 -0.140 RESID 70 (A): C 174.500 174.500 174.918 -0.418 RESID 70 (A): CA 52.500 52.500 51.179 1.321 RESID 70 (A): CB 18.600 18.600 21.036 -2.436 RESID 70 (A): H 8.930 8.930 7.820 1.110 RESID 71 (S): N 111.000 111.000 113.968 -2.968 RESID 71 (S): HA 4.170 4.170 4.776 -0.606 RESID 71 (S): C 170.900 170.900 173.126 -2.226 RESID 71 (S): CA 56.300 56.300 56.264 0.036 RESID 71 (S): CB 66.600 66.600 66.459 0.141 RESID 71 (S): H 7.980 7.980 7.884 0.096 RESID 72 (G): N 102.700 102.700 108.377 -5.677 RESID 72 (G): C 171.700 171.700 171.245 0.455 RESID 72 (G): CA 46.200 46.200 44.014 2.186 RESID 72 (G): H 6.940 6.940 7.342 -0.402 RESID 73 (D): N 117.900 117.900 119.871 -1.971 RESID 73 (D): HA 5.430 5.430 5.199 0.231 RESID 73 (D): C 176.100 176.100 175.994 0.106 RESID 73 (D): CA 52.700 52.700 54.565 -1.865 RESID 73 (D): CB 43.600 43.600 43.248 0.352 RESID 73 (D): H 8.770 8.770 8.400 0.370 RESID 74 (I): N 120.200 120.200 121.202 -1.002 RESID 74 (I): HA 4.530 4.530 4.394 0.136 RESID 74 (I): C 175.600 175.600 176.423 -0.823 RESID 74 (I): CA 61.700 61.700 59.167 2.533 RESID 74 (I): CB 36.700 36.700 36.104 0.596 RESID 74 (I): H 8.060 8.060 8.487 -0.427 RESID 75 (L): N 130.400 130.400 128.389 2.011 RESID 75 (L): HA 4.330 4.330 4.411 -0.081 RESID 75 (L): C 178.100 178.100 177.168 0.932 RESID 75 (L): CA 57.000 57.000 56.708 0.292 RESID 75 (L): CB 42.000 42.000 42.697 -0.697 RESID 75 (L): H 8.710 8.710 8.523 0.187 RESID 76 (R): N 115.700 115.700 117.207 -1.507 RESID 76 (R): HA 4.840 4.840 4.680 0.160 RESID 76 (R): C 174.900 174.900 173.505 1.395 RESID 76 (R): CA 54.700 54.700 55.986 -1.286 RESID 76 (R): CB 33.900 33.900 34.085 -0.185 RESID 76 (R): H 8.130 8.130 7.897 0.233 RESID 77 (C): N 127.100 127.100 122.600 4.500 RESID 77 (C): HA 5.130 5.130 5.607 -0.477 RESID 77 (C): C 171.700 171.700 173.642 -1.942 RESID 77 (C): CA 54.600 54.600 56.857 -2.257 RESID 77 (C): CB 33.000 33.000 29.573 3.427 RESID 77 (C): H 10.630 10.630 9.020 1.610 RESID 78 (E): N 128.200 128.200 125.189 3.011 RESID 78 (E): HA 4.950 4.950 4.665 0.285 RESID 78 (E): CA 52.100 52.100 53.519 -1.419 RESID 78 (E): CB 30.500 30.500 30.275 0.225 RESID 78 (E): H 9.460 9.460 8.480 0.980 RESID 79 (P): HA 2.780 2.780 3.522 -0.742 RESID 79 (P): CA 60.500 60.500 60.686 -0.186 RESID 79 (P): CB 31.600 31.600 31.818 -0.218 RESID 80 (P): HA 2.250 2.250 2.928 -0.678 RESID 80 (P): C 171.400 171.400 176.245 -4.845 RESID 80 (P): CA 63.700 63.700 61.338 2.362 RESID 80 (P): CB 30.500 30.500 31.954 -1.454 RESID 81 (R): N 113.700 113.700 117.448 -3.748 RESID 81 (R): HA 4.700 4.700 4.000 0.700 RESID 81 (R): C 176.500 176.500 175.729 0.771 RESID 81 (R): CA 57.400 57.400 58.954 -1.554 RESID 81 (R): CB 34.200 34.200 31.065 3.135 RESID 81 (R): H 7.640 7.640 7.238 0.402 RESID 82 (R): N 121.000 121.000 113.578 7.422 RESID 82 (R): HA 5.700 5.700 5.124 0.576 RESID 82 (R): C 172.700 172.700 173.984 -1.284 RESID 82 (R): CA 55.900 55.900 54.749 1.151 RESID 82 (R): CB 34.100 34.100 32.881 1.219 RESID 82 (R): H 7.710 7.710 7.827 -0.117 RESID 83 (L): N 130.800 130.800 122.401 8.399 RESID 83 (L): HA 5.250 5.250 5.155 0.095 RESID 83 (L): C 174.000 174.000 175.316 -1.316 RESID 83 (L): CA 53.700 53.700 54.016 -0.316 RESID 83 (L): CB 47.100 47.100 45.941 1.159 RESID 83 (L): H 9.080 9.080 9.026 0.054 RESID 84 (T): N 124.200 124.200 122.256 1.944 RESID 84 (T): HA 5.340 5.340 5.046 0.294 RESID 84 (T): C 174.100 174.100 173.369 0.731 RESID 84 (T): CA 62.700 62.700 62.282 0.418 RESID 84 (T): CB 69.600 69.600 70.339 -0.739 RESID 84 (T): H 9.310 9.310 8.751 0.559 RESID 85 (I): N 121.600 121.600 122.254 -0.654 RESID 85 (I): HA 5.630 5.630 5.192 0.438 RESID 85 (I): C 175.000 175.000 173.891 1.109 RESID 85 (I): CA 59.300 59.300 59.138 0.162 RESID 85 (I): CB 40.900 40.900 42.686 -1.786 RESID 85 (I): H 9.700 9.700 9.213 0.486 RESID 86 (S): N 117.900 117.900 117.652 0.248 RESID 86 (S): HA 5.270 5.270 4.920 0.350 RESID 86 (S): C 172.200 172.200 173.373 -1.173 RESID 86 (S): CA 57.600 57.600 57.930 -0.330 RESID 86 (S): CB 65.700 65.700 64.654 1.046 RESID 86 (S): H 9.290 9.290 8.419 0.871 RESID 87 (W): N 120.000 120.000 124.290 -4.290 RESID 87 (W): HA 5.130 5.130 5.010 0.120 RESID 87 (W): C 175.500 175.500 173.822 1.678 RESID 87 (W): CA 57.900 57.900 56.953 0.947 RESID 87 (W): CB 31.500 31.500 32.347 -0.847 RESID 87 (W): H 7.790 7.790 8.500 -0.710 RESID 88 (V): N 132.200 132.200 130.127 2.073 RESID 88 (V): HA 4.460 4.460 4.363 0.097 RESID 88 (V): C 175.100 175.100 174.308 0.792 RESID 88 (V): CA 62.000 62.000 60.623 1.377 RESID 88 (V): CB 32.500 32.500 31.199 1.301 RESID 88 (V): H 9.620 9.620 8.253 1.367 RESID 89 (Y): N 130.300 130.300 128.433 1.867 RESID 89 (Y): HA 4.440 4.440 4.419 0.021 RESID 89 (Y): C 173.900 173.900 175.081 -1.181 RESID 89 (Y): CA 56.800 56.800 56.607 0.193 RESID 89 (Y): CB 42.100 42.100 40.857 1.243 RESID 89 (Y): H 9.670 9.670 8.637 1.033 RESID 90 (E): N 127.100 127.100 124.301 2.799 RESID 90 (E): HA 3.940 3.940 3.869 0.071 RESID 90 (E): C 176.700 176.700 176.823 -0.123 RESID 90 (E): CA 58.300 58.300 57.724 0.576 RESID 90 (E): CB 29.200 29.200 28.515 0.685 RESID 90 (E): H 8.080 8.080 8.026 0.054 RESID 91 (G): N 113.100 113.100 111.945 1.155 RESID 91 (G): C 173.900 173.900 174.070 -0.170 RESID 91 (G): CA 45.200 45.200 45.313 -0.113 RESID 91 (G): H 8.850 8.850 8.546 0.304 RESID 92 (K): N 120.100 120.100 120.553 -0.453 RESID 92 (K): HA 4.990 4.990 4.960 0.030 RESID 92 (K): CA 52.500 52.500 52.887 -0.387 RESID 92 (K): CB 33.200 33.200 33.713 -0.513 RESID 92 (K): H 8.270 8.270 7.725 0.545 RESID 93 (P): HA 4.620 4.620 4.523 0.097 RESID 93 (P): C 176.700 176.700 176.376 0.324 RESID 93 (P): CA 62.400 62.400 62.390 0.010 RESID 93 (P): CB 31.400 31.400 32.213 -0.813 RESID 94 (D): N 124.500 124.500 118.870 5.630 RESID 94 (D): HA 4.860 4.860 4.493 0.367 RESID 94 (D): C 177.100 177.100 176.021 1.079 RESID 94 (D): CA 55.900 55.900 54.185 1.715 RESID 94 (D): CB 40.500 40.500 40.088 0.412 RESID 94 (D): H 8.850 8.850 8.473 0.377 RESID 95 (S): N 118.600 118.600 118.911 -0.311 RESID 95 (S): HA 5.280 5.280 4.691 0.589 RESID 95 (S): C 173.700 173.700 174.219 -0.519 RESID 95 (S): CA 57.900 57.900 58.342 -0.442 RESID 95 (S): CB 65.600 65.600 64.877 0.723 RESID 95 (S): H 9.260 9.260 8.472 0.788 RESID 96 (E): N 124.100 124.100 121.796 2.304 RESID 96 (E): HA 5.180 5.180 4.758 0.422 RESID 96 (E): C 172.400 172.400 174.405 -2.005 RESID 96 (E): CA 57.200 57.200 55.430 1.770 RESID 96 (E): CB 36.100 36.100 32.743 3.357 RESID 96 (E): H 8.620 8.620 8.502 0.118 RESID 97 (V): N 128.100 128.100 125.367 2.733 RESID 97 (V): HA 4.770 4.770 5.159 -0.389 RESID 97 (V): C 173.100 173.100 173.909 -0.809 RESID 97 (V): CA 60.100 60.100 60.062 0.038 RESID 97 (V): CB 34.200 34.200 35.925 -1.725 RESID 97 (V): H 9.180 9.180 9.064 0.116 RESID 98 (E): N 126.200 126.200 124.743 1.457 RESID 98 (E): HA 5.580 5.580 5.000 0.580 RESID 98 (E): C 172.100 172.100 173.832 -1.732 RESID 98 (E): CA 54.200 54.200 54.264 -0.063 RESID 98 (E): CB 35.200 35.200 34.336 0.865 RESID 98 (E): H 9.300 9.300 8.508 0.792 RESID 99 (L): N 128.600 128.600 126.058 2.542 RESID 99 (L): HA 5.080 5.080 4.995 0.085 RESID 99 (L): C 175.100 175.100 174.073 1.027 RESID 99 (L): CA 52.700 52.700 53.677 -0.977 RESID 99 (L): CB 46.400 46.400 45.165 1.235 RESID 99 (L): H 9.330 9.330 8.826 0.504 RESID 100 (R): N 124.700 124.700 127.505 -2.805 RESID 100 (R): HA 5.390 5.390 4.702 0.688 RESID 100 (R): C 175.400 175.400 174.368 1.032 RESID 100 (R): CA 54.600 54.600 54.672 -0.072 RESID 100 (R): CB 34.100 34.100 33.148 0.952 RESID 100 (R): H 9.430 9.430 8.697 0.733 RESID 101 (L): N 122.900 122.900 129.255 -6.355 RESID 101 (L): HA 5.620 5.620 5.360 0.260 RESID 101 (L): C 177.100 177.100 175.695 1.405 RESID 101 (L): CA 53.000 53.000 54.171 -1.171 RESID 101 (L): CB 44.900 44.900 43.546 1.354 RESID 101 (L): H 9.120 9.120 8.708 0.412 RESID 102 (S): N 113.800 113.800 118.220 -4.420 RESID 102 (S): HA 4.690 4.690 4.628 0.062 RESID 102 (S): C 172.700 172.700 172.805 -0.105 RESID 102 (S): CA 57.000 57.000 56.700 0.300 RESID 102 (S): CB 65.700 65.700 65.656 0.044 RESID 102 (S): H 8.770 8.770 8.874 -0.104 RESID 103 (E): N 123.400 123.400 124.962 -1.562 RESID 103 (E): HA 4.440 4.440 4.149 0.291 RESID 103 (E): C 176.600 176.600 176.280 0.320 RESID 103 (E): CA 57.500 57.500 57.788 -0.288 RESID 103 (E): CB 30.200 30.200 30.336 -0.136 RESID 103 (E): H 9.200 9.200 8.707 0.493 RESID 104 (E): N 126.500 126.500 123.092 3.408 RESID 104 (E): HA 4.450 4.450 4.417 0.033 RESID 104 (E): C 175.600 175.600 175.146 0.454 RESID 104 (E): CA 55.700 55.700 56.123 -0.423 RESID 104 (E): CB 31.300 31.300 30.475 0.825 RESID 104 (E): H 8.110 8.110 8.223 -0.113 RESID 105 (G): N 118.000 118.000 111.934 6.066 RESID 105 (G): C 174.700 174.700 174.488 0.212 RESID 105 (G): CA 47.100 47.100 44.942 2.158 RESID 105 (G): H 9.030 9.030 7.976 1.054 RESID 106 (D): N 126.200 126.200 126.934 -0.734 RESID 106 (D): HA 4.750 4.750 4.699 0.051 RESID 106 (D): C 175.600 175.600 175.414 0.186 RESID 106 (D): CA 54.300 54.300 54.308 -0.008 RESID 106 (D): CB 40.800 40.800 39.212 1.588 RESID 106 (D): H 8.800 8.800 8.482 0.318 RESID 107 (G): N 109.500 109.500 106.706 2.794 RESID 107 (G): C 174.400 174.400 172.158 2.242 RESID 107 (G): CA 44.800 44.800 45.604 -0.804 RESID 107 (G): H 8.040 8.040 7.448 0.592 RESID 108 (T): N 120.400 120.400 114.749 5.651 RESID 108 (T): HA 4.970 4.970 4.816 0.154 RESID 108 (T): C 173.000 173.000 172.651 0.349 RESID 108 (T): CA 63.500 63.500 62.556 0.944 RESID 108 (T): CB 73.000 73.000 72.594 0.406 RESID 108 (T): H 9.010 9.010 8.514 0.496 RESID 109 (L): N 129.000 129.000 128.951 0.049 RESID 109 (L): HA 4.790 4.790 5.005 -0.215 RESID 109 (L): C 173.500 173.500 174.452 -0.952 RESID 109 (L): CA 54.300 54.300 54.078 0.222 RESID 109 (L): CB 42.900 42.900 43.255 -0.355 RESID 109 (L): H 9.410 9.410 8.978 0.432 RESID 110 (L): N 132.200 132.200 129.627 2.573 RESID 110 (L): HA 4.820 4.820 5.091 -0.271 RESID 110 (L): C 174.100 174.100 174.924 -0.824 RESID 110 (L): CA 54.900 54.900 53.747 1.153 RESID 110 (L): CB 45.300 45.300 44.849 0.451 RESID 110 (L): H 9.430 9.430 9.027 0.403 RESID 111 (E): N 125.800 125.800 124.820 0.980 RESID 111 (E): HA 5.530 5.530 4.617 0.913 RESID 111 (E): C 173.500 173.500 174.716 -1.216 RESID 111 (E): CA 54.500 54.500 55.031 -0.531 RESID 111 (E): CB 33.100 33.100 31.717 1.383 RESID 111 (E): H 8.970 8.970 8.606 0.364 RESID 112 (L): N 127.300 127.300 127.803 -0.503 RESID 112 (L): HA 5.030 5.030 5.140 -0.110 RESID 112 (L): C 173.700 173.700 174.652 -0.952 RESID 112 (L): CA 53.200 53.200 53.501 -0.301 RESID 112 (L): CB 45.400 45.400 45.193 0.207 RESID 112 (L): H 8.950 8.950 8.569 0.381 RESID 113 (E): N 127.900 127.900 127.999 -0.099 RESID 113 (E): HA 5.750 5.750 5.131 0.619 RESID 113 (E): C 174.200 174.200 174.447 -0.247 RESID 113 (E): CA 52.900 52.900 54.493 -1.593 RESID 113 (E): CB 33.300 33.300 32.295 1.004 RESID 113 (E): H 9.350 9.350 8.747 0.603 RESID 114 (H): N 128.200 128.200 127.135 1.065 RESID 114 (H): HA 5.240 5.240 4.580 0.660 RESID 114 (H): C 173.900 173.900 173.001 0.899 RESID 114 (H): CA 54.300 54.300 54.837 -0.537 RESID 114 (H): CB 34.600 34.600 31.755 2.845 RESID 114 (H): H 8.770 8.770 8.111 0.659 RESID 115 (A): N 128.600 128.600 131.210 -2.610 RESID 115 (A): HA 5.150 5.150 5.438 -0.288 RESID 115 (A): C 175.400 175.400 175.792 -0.392 RESID 115 (A): CA 50.100 50.100 50.330 -0.230 RESID 115 (A): CB 22.500 22.500 20.802 1.698 RESID 115 (A): H 9.360 9.360 8.454 0.906 RESID 116 (T): N 115.800 115.800 118.077 -2.277 RESID 116 (T): HA 4.960 4.960 4.876 0.084 RESID 116 (T): C 172.200 172.200 175.477 -3.277 RESID 116 (T): CA 58.800 58.800 59.931 -1.131 RESID 116 (T): CB 69.200 69.200 71.758 -2.558 RESID 116 (T): H 8.760 8.760 8.033 0.727 RESID 117 (T): N 116.000 116.000 116.912 -0.912 RESID 117 (T): HA 4.390 4.390 4.271 0.119 RESID 117 (T): C 174.400 174.400 175.031 -0.631 RESID 117 (T): CA 62.900 62.900 63.881 -0.981 RESID 117 (T): CB 68.800 68.800 69.043 -0.243 RESID 117 (T): H 8.460 8.460 8.646 -0.186 RESID 118 (S): N 116.400 116.400 118.667 -2.267 RESID 118 (S): HA 4.890 4.890 4.568 0.322 RESID 118 (S): C 174.700 174.700 174.432 0.268 RESID 118 (S): CA 55.400 55.400 58.101 -2.701 RESID 118 (S): CB 63.000 63.000 63.323 -0.323 RESID 118 (S): H 7.730 7.730 7.658 0.072 RESID 119 (E): N 130.300 130.300 128.250 2.050 RESID 119 (E): HA 3.940 3.940 3.943 -0.003 RESID 119 (E): C 178.400 178.400 178.506 -0.106 RESID 119 (E): CA 59.900 59.900 60.218 -0.318 RESID 119 (E): CB 29.700 29.700 29.813 -0.113 RESID 119 (E): H 9.000 9.000 9.143 -0.143 RESID 120 (Q): N 117.300 117.300 118.317 -1.017 RESID 120 (Q): HA 4.120 4.120 4.074 0.046 RESID 120 (Q): C 177.900 177.900 177.826 0.074 RESID 120 (Q): CA 58.400 58.400 59.243 -0.843 RESID 120 (Q): CB 28.000 28.000 28.223 -0.223 RESID 120 (Q): H 8.410 8.410 8.483 -0.073 RESID 121 (M): N 118.300 118.300 119.469 -1.169 RESID 121 (M): HA 4.240 4.240 4.217 0.023 RESID 121 (M): C 176.400 176.400 178.170 -1.770 RESID 121 (M): CA 57.300 57.300 58.453 -1.153 RESID 121 (M): CB 32.400 32.400 32.324 0.076 RESID 121 (M): H 7.640 7.640 8.139 -0.499 RESID 122 (L): N 118.700 118.700 119.362 -0.662 RESID 122 (L): HA 3.630 3.630 3.871 -0.241 RESID 122 (L): C 177.100 177.100 179.338 -2.238 RESID 122 (L): CA 58.300 58.300 57.746 0.554 RESID 122 (L): CB 41.900 41.900 41.612 0.288 RESID 122 (L): H 7.470 7.470 7.882 -0.412 RESID 123 (V): N 114.600 114.600 119.003 -4.403 RESID 123 (V): HA 3.360 3.360 3.617 -0.257 RESID 123 (V): C 176.700 176.700 177.867 -1.167 RESID 123 (V): CA 66.600 66.600 67.182 -0.582 RESID 123 (V): CB 31.800 31.800 31.587 0.213 RESID 123 (V): H 7.040 7.040 7.645 -0.605 RESID 124 (E): N 116.700 116.700 119.815 -3.115 RESID 124 (E): HA 3.900 3.900 4.017 -0.117 RESID 124 (E): C 180.700 180.700 179.002 1.698 RESID 124 (E): CA 59.300 59.300 59.698 -0.398 RESID 124 (E): CB 29.900 29.900 29.858 0.042 RESID 124 (E): H 7.200 7.200 7.714 -0.514 RESID 125 (V): N 114.700 114.700 114.815 -0.115 RESID 125 (V): HA 3.930 3.930 3.858 0.072 RESID 125 (V): C 177.900 177.900 177.842 0.058 RESID 125 (V): CA 63.800 63.800 64.757 -0.957 RESID 125 (V): CB 30.400 30.400 30.253 0.147 RESID 125 (V): H 8.620 8.620 8.314 0.306 RESID 126 (G): N 112.200 112.200 109.424 2.776 RESID 126 (G): C 174.800 174.800 175.600 -0.800 RESID 126 (G): CA 47.200 47.200 46.772 0.428 RESID 126 (G): H 7.750 7.750 7.771 -0.021 RESID 127 (V): N 119.100 119.100 122.071 -2.971 RESID 127 (V): HA 3.510 3.510 3.907 -0.397 RESID 127 (V): C 179.100 179.100 177.888 1.212 RESID 127 (V): CA 67.400 67.400 65.664 1.736 RESID 127 (V): CB 32.500 32.500 31.579 0.921 RESID 127 (V): H 7.680 7.680 7.292 0.388 RESID 128 (G): N 106.300 106.300 107.443 -1.143 RESID 128 (G): C 177.900 177.900 175.991 1.909 RESID 128 (G): CA 47.300 47.300 47.179 0.121 RESID 128 (G): H 8.210 8.210 8.049 0.161 RESID 129 (W): N 122.500 122.500 121.167 1.333 RESID 129 (W): HA 4.890 4.890 4.384 0.506 RESID 129 (W): C 179.100 179.100 177.804 1.296 RESID 129 (W): CA 59.800 59.800 59.127 0.673 RESID 129 (W): CB 30.100 30.100 29.745 0.355 RESID 129 (W): H 8.880 8.880 7.761 1.119 RESID 130 (E): N 119.000 119.000 120.832 -1.832 RESID 130 (E): HA 4.020 4.020 3.980 0.040 RESID 130 (E): C 179.300 179.300 178.911 0.389 RESID 130 (E): CA 62.900 62.900 59.502 3.398 RESID 130 (E): CB 30.600 30.600 29.570 1.030 RESID 130 (E): H 8.210 8.210 7.752 0.458 RESID 131 (M): N 117.100 117.100 117.692 -0.592 RESID 131 (M): HA 4.330 4.330 3.975 0.355 RESID 131 (M): C 178.500 178.500 178.336 0.164 RESID 131 (M): CA 57.700 57.700 58.691 -0.991 RESID 131 (M): CB 30.600 30.600 32.513 -1.913 RESID 131 (M): H 8.210 8.210 8.330 -0.120 RESID 132 (A): N 121.400 121.400 124.484 -3.084 RESID 132 (A): HA 4.720 4.720 4.789 -0.069 RESID 132 (A): C 180.900 180.900 180.164 0.736 RESID 132 (A): CA 55.700 55.700 55.321 0.379 RESID 132 (A): CB 18.200 18.200 18.724 -0.524 RESID 132 (A): H 7.910 7.910 7.784 0.126 RESID 133 (L): N 117.200 117.200 116.863 0.337 RESID 133 (L): HA 4.150 4.150 4.363 -0.213 RESID 133 (L): C 180.300 180.300 179.406 0.894 RESID 133 (L): CA 57.300 57.300 56.205 1.095 RESID 133 (L): CB 40.600 40.600 40.441 0.159 RESID 133 (L): H 9.190 9.190 8.354 0.836 RESID 134 (D): N 122.600 122.600 121.905 0.695 RESID 134 (D): HA 4.580 4.580 4.392 0.188 RESID 134 (D): C 179.900 179.900 178.393 1.507 RESID 134 (D): CA 57.800 57.800 57.686 0.114 RESID 134 (D): CB 39.800 39.800 40.848 -1.048 RESID 134 (D): H 7.930 7.930 8.121 -0.191 RESID 135 (F): N 119.300 119.300 117.745 1.555 RESID 135 (F): HA 4.580 4.580 4.531 0.049 RESID 135 (F): C 178.000 178.000 177.766 0.234 RESID 135 (F): CA 61.700 61.700 59.694 2.006 RESID 135 (F): CB 39.400 39.400 39.049 0.351 RESID 135 (F): H 7.690 7.690 8.322 -0.632 RESID 136 (L): N 124.400 124.400 122.421 1.979 RESID 136 (L): HA 3.200 3.200 4.204 -1.004 RESID 136 (L): C 178.800 178.800 178.376 0.424 RESID 136 (L): CA 58.400 58.400 56.769 1.631 RESID 136 (L): CB 38.800 38.800 40.952 -2.152 RESID 136 (L): H 7.930 7.930 8.398 -0.468 RESID 137 (G): N 104.200 104.200 107.854 -3.654 RESID 137 (G): C 176.100 176.100 176.318 -0.218 RESID 137 (G): CA 47.900 47.900 47.607 0.293 RESID 137 (G): H 8.340 8.340 8.220 0.120 RESID 138 (M): N 119.300 119.300 120.555 -1.255 RESID 138 (M): HA 4.090 4.090 4.376 -0.286 RESID 138 (M): C 177.700 177.700 178.088 -0.388 RESID 138 (M): CA 59.400 59.400 56.896 2.504 RESID 138 (M): CB 34.500 34.500 31.647 2.853 RESID 138 (M): H 7.550 7.550 7.878 -0.328 RESID 139 (F): N 120.400 120.400 121.416 -1.016 RESID 139 (F): HA 4.380 4.380 4.324 0.056 RESID 139 (F): C 179.100 179.100 177.564 1.536 RESID 139 (F): CA 60.800 60.800 61.432 -0.632 RESID 139 (F): CB 39.200 39.200 39.323 -0.123 RESID 139 (F): H 8.600 8.600 8.075 0.525 RESID 140 (I): N 121.300 121.300 117.509 3.791 RESID 140 (I): HA 3.420 3.420 3.498 -0.078 RESID 140 (I): C 177.500 177.500 177.409 0.091 RESID 140 (I): CA 63.100 63.100 63.532 -0.432 RESID 140 (I): CB 37.100 37.100 37.781 -0.680 RESID 140 (I): H 8.780 8.780 7.871 0.909 RESID 141 (R): N 116.500 116.500 118.046 -1.546 RESID 141 (R): HA 4.220 4.220 4.098 0.122 RESID 141 (R): C 176.700 176.700 176.900 -0.200 RESID 141 (R): CA 57.500 57.500 57.168 0.332 RESID 141 (R): CB 31.500 31.500 30.790 0.710 RESID 141 (R): H 7.730 7.730 8.015 -0.285 RESID 142 (G): N 106.800 106.800 106.062 0.738 RESID 142 (G): C 174.900 174.900 174.314 0.586 RESID 142 (G): CA 45.700 45.700 45.075 0.625 RESID 142 (G): H 7.570 7.570 7.668 -0.098 RESID 143 (D): N 119.400 119.400 121.529 -2.129 RESID 143 (D): HA 4.780 4.780 4.793 -0.013 RESID 143 (D): C 175.400 175.400 176.498 -1.098 RESID 143 (D): CA 54.200 54.200 54.780 -0.580 RESID 143 (D): CB 42.100 42.100 41.662 0.438 RESID 143 (D): H 8.290 8.290 7.974 0.316 RESID 144 (L): N 121.300 121.300 121.187 0.113 RESID 144 (L): HA 4.810 4.810 4.269 0.541 RESID 144 (L): CA 52.800 52.800 54.678 -1.879 RESID 144 (L): CB 42.500 42.500 40.828 1.672 RESID 144 (L): H 8.010 8.010 7.970 0.040 RESID 145 (P): HA 4.480 4.480 4.619 -0.139 RESID 145 (P): C 177.600 177.600 177.286 0.314 RESID 145 (P): CA 63.500 63.500 63.099 0.402 RESID 145 (P): CB 32.200 32.200 32.191 0.009 RESID 146 (G): N 108.900 108.900 108.163 0.737 RESID 146 (G): C 174.300 174.300 173.672 0.628 RESID 146 (G): CA 45.100 45.100 44.560 0.540 RESID 146 (G): H 8.530 8.530 7.910 0.620 RESID 147 (G): N 108.800 108.800 111.282 -2.482 RESID 147 (G): CA 44.500 44.500 43.196 1.304 RESID 147 (G): H 8.080 8.080 8.393 -0.313 RESID 148 (P): HA 4.440 4.440 4.564 -0.124 RESID 148 (P): C 176.800 176.800 176.751 0.049 RESID 148 (P): CA 63.000 63.000 62.520 0.480 RESID 148 (P): CB 32.100 32.100 32.216 -0.116 RESID 149 (V): N 121.400 121.400 122.497 -1.097 RESID 149 (V): HA 4.390 4.390 4.359 0.031 RESID 149 (V): CA 59.800 59.800 60.889 -1.089 RESID 149 (V): CB 32.600 32.600 32.014 0.586 RESID 149 (V): H 8.220 8.220 8.359 -0.139 RESID 150 (P): HA 4.380 4.380 4.422 -0.042 RESID 150 (P): C 177.200 177.200 177.184 0.016 RESID 150 (P): CA 63.300 63.300 64.588 -1.288 RESID 150 (P): CB 32.100 32.100 32.270 -0.170 RESID 151 (E): N 120.700 120.700 117.618 3.082 RESID 151 (E): HA 4.170 4.170 4.393 -0.223 RESID 151 (E): CA 57.400 57.400 56.462 0.938 RESID 151 (E): CB 29.900 29.900 29.163 0.737 RESID 151 (E): H 8.620 8.620 8.171 0.449 RESID 152 (D): N 119.900 119.900 120.274 -0.374 RESID 152 (D): HA 4.570 4.570 4.324 0.246 RESID 152 (D): C 176.000 176.000 174.493 1.507 RESID 152 (D): CA 54.200 54.200 54.536 -0.336 RESID 152 (D): CB 41.000 41.000 40.248 0.752 RESID 152 (D): H 8.250 8.250 8.444 -0.194 RESID 153 (A): N 124.000 124.000 126.497 -2.497 RESID 153 (A): HA 4.270 4.270 4.520 -0.250 RESID 153 (A): C 177.400 177.400 176.245 1.155 RESID 153 (A): CA 52.700 52.700 51.531 1.169 RESID 153 (A): CB 19.200 19.200 20.735 -1.535 RESID 153 (A): H 8.040 8.040 8.114 -0.074 RESID 154 (A): N 122.600 122.600 126.324 -3.724 RESID 154 (A): HA 4.260 4.260 4.436 -0.176 RESID 154 (A): C 177.900 177.900 177.685 0.215 RESID 154 (A): CA 52.600 52.600 51.595 1.005 RESID 154 (A): CB 19.300 19.300 19.457 -0.157 RESID 154 (A): H 8.190 8.190 8.190 0.000 RESID 155 (E): N 119.400 119.400 123.478 -4.078 RESID 155 (E): HA 4.220 4.220 4.386 -0.166 RESID 155 (E): C 176.200 176.200 176.316 -0.116 RESID 155 (E): CA 56.500 56.500 56.870 -0.370 RESID 155 (E): CB 30.300 30.300 29.351 0.949 RESID 155 (E): H 8.190 8.190 8.660 -0.470 RESID 156 (E): N 121.000 121.000 126.398 -5.398 RESID 156 (E): HA 4.240 4.240 4.267 -0.027 RESID 156 (E): C 175.800 175.800 175.933 -0.133 RESID 156 (E): CA 56.300 56.300 57.664 -1.364 RESID 156 (E): CB 30.300 30.300 30.235 0.065 RESID 156 (E): H 8.230 8.230 8.913 -0.683 RESID 157 (F): N 121.400 121.400 118.094 3.306 RESID 157 (F): HA 4.590 4.590 4.596 -0.006 RESID 157 (F): C 175.100 175.100 174.591 0.509 RESID 157 (F): CA 57.700 57.700 58.737 -1.037 RESID 157 (F): CB 39.900 39.900 40.208 -0.308 RESID 157 (F): H 8.240 8.240 8.279 -0.039 RESID 158 (E): N 124.400 124.400 122.728 1.672 RESID 158 (E): HA 4.600 4.600 4.624 -0.024 RESID 158 (E): CA 53.700 53.700 53.576 0.124 RESID 158 (E): CB 30.400 30.400 30.207 0.193 RESID 158 (E): H 8.130 8.130 8.255 -0.125 RESID 159 (P): HA 4.460 4.460 4.250 0.210 RESID 159 (P): C 176.200 176.200 176.820 -0.620 RESID 159 (P): CA 62.800 62.800 64.757 -1.957 RESID 159 (P): CB 32.300 32.300 32.068 0.232 RESID 160 (S): N 118.600 118.600 111.511 7.089 RESID 160 (S): HA 4.780 4.780 4.974 -0.194 RESID 160 (S): CA 56.200 56.200 56.166 0.034 RESID 160 (S): CB 63.200 63.200 63.772 -0.572 RESID 160 (S): H 8.290 8.290 8.099 0.191 RESID 161 (P): HA 4.350 4.350 4.250 0.100 RESID 161 (P): C 179.400 179.400 178.240 1.160 RESID 161 (P): CA 65.500 65.500 65.615 -0.115 RESID 161 (P): CB 31.700 31.700 32.133 -0.433 RESID 162 (E): N 118.300 118.300 115.911 2.389 RESID 162 (E): HA 4.160 4.160 4.139 0.021 RESID 162 (E): C 178.300 178.300 178.440 -0.140 RESID 162 (E): CA 59.300 59.300 59.452 -0.152 RESID 162 (E): CB 29.400 29.400 28.563 0.837 RESID 162 (E): H 8.540 8.540 8.936 -0.396 RESID 163 (M): N 119.400 119.400 119.651 -0.251 RESID 163 (M): HA 4.260 4.260 4.334 -0.074 RESID 163 (M): C 179.200 179.200 178.034 1.166 RESID 163 (M): CA 58.200 58.200 57.450 0.750 RESID 163 (M): CB 32.500 32.500 32.210 0.290 RESID 163 (M): H 7.830 7.830 7.884 -0.054 RESID 164 (M): N 119.300 119.300 118.589 0.711 RESID 164 (M): HA 4.260 4.260 4.106 0.154 RESID 164 (M): C 178.600 178.600 178.720 -0.120 RESID 164 (M): CA 58.200 58.200 59.430 -1.230 RESID 164 (M): CB 31.900 31.900 32.309 -0.409 RESID 164 (M): H 8.320 8.320 8.211 0.109 RESID 165 (R): N 121.200 121.200 120.363 0.837 RESID 165 (R): HA 4.160 4.160 4.019 0.141 RESID 165 (R): C 178.800 178.800 178.520 0.280 RESID 165 (R): CA 59.400 59.400 59.848 -0.448 RESID 165 (R): CB 29.900 29.900 30.356 -0.456 RESID 165 (R): H 8.020 8.020 7.575 0.445 RESID 166 (I): N 120.500 120.500 119.096 1.404 RESID 166 (I): HA 3.920 3.920 3.667 0.253 RESID 166 (I): C 178.500 178.500 178.049 0.451 RESID 166 (I): CA 64.500 64.500 65.137 -0.637 RESID 166 (I): CB 37.900 37.900 37.742 0.158 RESID 166 (I): H 8.110 8.110 8.445 -0.335 RESID 167 (S): N 116.300 116.300 116.425 -0.125 RESID 167 (S): HA 4.240 4.240 4.189 0.051 RESID 167 (S): C 177.300 177.300 176.739 0.561 RESID 167 (S): CA 62.500 62.500 61.804 0.695 RESID 167 (S): CB 62.800 62.800 63.117 -0.317 RESID 167 (S): H 8.290 8.290 7.896 0.394 RESID 168 (Q): N 123.300 123.300 121.673 1.627 RESID 168 (Q): HA 4.110 4.110 4.037 0.073 RESID 168 (Q): C 178.600 178.600 178.262 0.338 RESID 168 (Q): CA 59.200 59.200 58.464 0.736 RESID 168 (Q): CB 28.000 28.000 28.182 -0.182 RESID 168 (Q): H 8.080 8.080 7.699 0.381 RESID 169 (E): N 121.200 121.200 121.230 -0.030 RESID 169 (E): HA 4.090 4.090 4.075 0.015 RESID 169 (E): C 180.500 180.500 179.114 1.386 RESID 169 (E): CA 59.500 59.500 59.381 0.119 RESID 169 (E): CB 29.700 29.700 29.301 0.399 RESID 169 (E): H 8.380 8.380 8.422 -0.042 RESID 170 (R): N 120.800 120.800 117.240 3.560 RESID 170 (R): HA 4.010 4.010 4.115 -0.105 RESID 170 (R): C 178.100 178.100 178.810 -0.710 RESID 170 (R): CA 59.900 59.900 59.292 0.608 RESID 170 (R): CB 30.600 30.600 30.307 0.293 RESID 170 (R): H 8.670 8.670 7.814 0.856 RESID 171 (G): N 108.200 108.200 106.401 1.799 RESID 171 (G): C 176.600 176.600 175.708 0.892 RESID 171 (G): CA 47.800 47.800 46.434 1.366 RESID 171 (G): H 8.550 8.550 7.620 0.930 RESID 172 (E): N 121.900 121.900 121.347 0.553 RESID 172 (E): HA 4.110 4.110 4.172 -0.062 RESID 172 (E): C 179.300 179.300 178.432 0.868 RESID 172 (E): CA 59.300 59.300 57.988 1.312 RESID 172 (E): CB 29.300 29.300 29.299 0.001 RESID 172 (E): H 8.190 8.190 8.648 -0.458 RESID 173 (A): N 123.500 123.500 123.567 -0.067 RESID 173 (A): HA 4.150 4.150 3.945 0.205 RESID 173 (A): C 181.500 181.500 179.074 2.426 RESID 173 (A): CA 55.000 55.000 55.017 -0.017 RESID 173 (A): CB 17.100 17.100 18.170 -1.070 RESID 173 (A): H 7.800 7.800 7.503 0.297 RESID 174 (W): N 118.100 118.100 118.791 -0.691 RESID 174 (W): HA 4.540 4.540 4.277 0.263 RESID 174 (W): C 178.500 178.500 178.243 0.257 RESID 174 (W): CA 60.600 60.600 59.920 0.680 RESID 174 (W): CB 30.800 30.800 29.333 1.467 RESID 174 (W): H 8.400 8.400 7.555 0.845 RESID 175 (A): N 121.700 121.700 120.181 1.519 RESID 175 (A): HA 3.920 3.920 3.810 0.110 RESID 175 (A): C 179.600 179.600 178.636 0.964 RESID 175 (A): CA 55.600 55.600 54.310 1.290 RESID 175 (A): CB 17.900 17.900 17.827 0.073 RESID 175 (A): H 8.800 8.800 8.193 0.607 RESID 176 (A): N 119.000 119.000 121.395 -2.395 RESID 176 (A): HA 4.190 4.190 4.011 0.179 RESID 176 (A): C 180.300 180.300 179.276 1.024 RESID 176 (A): CA 54.800 54.800 54.379 0.421 RESID 176 (A): CB 17.900 17.900 18.486 -0.586 RESID 176 (A): H 7.860 7.860 7.389 0.471 RESID 177 (L): N 118.500 118.500 118.693 -0.193 RESID 177 (L): HA 4.210 4.210 3.936 0.274 RESID 177 (L): C 179.400 179.400 178.859 0.541 RESID 177 (L): CA 57.600 57.600 57.993 -0.393 RESID 177 (L): CB 42.700 42.700 42.043 0.657 RESID 177 (L): H 7.460 7.460 7.700 -0.240 RESID 178 (V): N 118.500 118.500 116.817 1.683 RESID 178 (V): HA 3.660 3.660 3.824 -0.164 RESID 178 (V): C 177.600 177.600 176.892 0.708 RESID 178 (V): CA 66.000 66.000 63.775 2.225 RESID 178 (V): CB 32.400 32.400 32.109 0.291 RESID 178 (V): H 8.640 8.640 7.597 1.043 RESID 179 (H): N 116.000 116.000 117.387 -1.387 RESID 179 (H): HA 4.780 4.780 4.641 0.139 RESID 179 (H): C 175.300 175.300 176.613 -1.313 RESID 179 (H): CA 56.200 56.200 57.447 -1.247 RESID 179 (H): CB 28.500 28.500 30.092 -1.592 RESID 179 (H): H 8.150 8.150 7.638 0.512 RESID 180 (S): N 115.000 115.000 115.206 -0.206 RESID 180 (S): HA 4.480 4.480 4.436 0.044 RESID 180 (S): C 175.100 175.100 175.434 -0.334 RESID 180 (S): CA 59.500 59.500 59.532 -0.032 RESID 180 (S): CB 64.000 64.000 64.302 -0.302 RESID 180 (S): H 7.820 7.820 7.777 0.043 RESID 181 (G): N 111.100 111.100 109.903 1.197 RESID 181 (G): C 173.400 173.400 173.543 -0.143 RESID 181 (G): CA 45.500 45.500 45.763 -0.263 RESID 181 (G): H 8.330 8.330 8.046 0.284 N HA C CA CB H RESID 3 (S): 3.414 0.272 0.094 -1.152 1.614 -0.170 RESID 4 (G): -2.106 ----- 0.611 0.694 ----- 0.371 RESID 5 (Q): -0.965 0.205 0.166 0.414 1.726 -0.112 RESID 6 (A): -4.475 -0.051 1.115 1.086 0.899 0.020 RESID 7 (T): -0.922 -0.544 -0.540 1.156 0.887 0.344 RESID 8 (E): -1.230 -0.064 -1.185 0.573 0.447 0.194 RESID 9 (R): -2.293 0.667 -0.723 -1.338 1.224 -0.658 RESID 10 (A): -0.271 -0.040 -1.276 -0.422 0.966 0.775 RESID 11 (L): -2.242 0.334 2.391 -0.351 -1.011 -0.037 RESID 12 (G): 4.286 ----- 2.549 -1.435 ----- -0.005 RESID 13 (R): 0.591 0.426 0.693 1.586 1.066 -0.019 RESID 14 (R): 0.449 -0.065 -0.453 -0.406 1.878 -0.142 RESID 15 (T): -1.067 -0.300 -0.785 0.875 -0.729 0.387 RESID 16 (I): 3.155 0.088 ----- 1.926 -0.925 0.055 RESID 17 (P): ----- -0.013 1.334 1.563 -0.669 ----- RESID 18 (A): -3.650 0.056 -0.743 -0.159 -0.200 -0.076 RESID 19 (G): 1.477 ----- -0.221 -0.645 ----- 0.698 RESID 20 (E): -2.007 0.077 0.447 0.061 -0.562 -0.135 RESID 21 (A): 1.542 -0.119 1.387 0.364 0.068 0.262 RESID 22 (R): 2.410 0.252 -1.775 1.339 -0.377 -0.166 RESID 23 (S): -0.894 0.091 0.630 -1.256 1.441 -0.537 RESID 24 (I): -6.068 0.190 0.938 -2.021 0.840 -0.510 RESID 25 (I): -5.029 -0.038 -0.409 1.274 1.990 0.907 RESID 26 (I): -0.160 0.239 0.551 -0.620 3.787 0.662 RESID 27 (R): -4.240 0.482 1.681 0.049 -1.153 0.004 RESID 28 (Q): 0.286 -0.430 -0.543 -0.152 2.836 0.858 RESID 29 (R): -1.588 0.204 -0.382 1.047 2.269 0.396 RESID 30 (Y): -4.267 0.089 -0.395 -0.589 2.796 0.414 RESID 31 (D): 4.409 0.102 -0.554 -1.497 -1.487 0.275 RESID 32 (A): 0.930 -0.049 ----- 0.983 -0.057 0.404 RESID 33 (P): ----- 0.047 0.205 -0.789 0.092 ----- RESID 34 (V): 1.721 0.397 -0.064 -1.203 0.533 0.297 RESID 35 (D): -2.240 0.002 0.275 -0.333 0.095 0.003 RESID 36 (E): 0.154 0.116 -0.088 -0.687 0.147 -0.311 RESID 37 (V): 1.989 -0.324 -0.376 0.396 -0.376 -0.143 RESID 38 (W): -2.442 -0.369 3.155 0.520 -0.537 0.337 RESID 39 (S): 0.249 -0.324 -0.910 1.087 0.036 0.423 RESID 40 (A): -2.231 -0.319 -3.192 -0.251 0.554 -0.085 RESID 41 (C): -7.225 -0.110 -3.865 -0.957 3.069 -1.075 RESID 42 (T): -12.079 0.004 -1.164 -0.142 2.039 -0.692 RESID 43 (D): -1.648 0.167 ----- -1.813 -0.817 0.421 RESID 44 (P): ----- -0.123 -1.650 -0.276 0.845 ----- RESID 45 (N): -1.040 0.135 -1.120 -0.735 0.676 -0.650 RESID 46 (R): -0.529 0.062 -1.401 0.684 1.670 0.171 RESID 47 (I): 0.273 0.393 0.083 0.087 2.139 0.681 RESID 48 (N): -5.237 -0.443 -1.826 -1.593 -0.293 -0.815 RESID 49 (R): -3.489 -0.019 -2.492 -1.671 -0.101 0.189 RESID 50 (W): -3.846 0.174 -2.058 -1.236 1.312 -0.202 RESID 51 (F): 7.490 0.079 -0.772 -2.227 -3.480 0.517 RESID 52 (I): 7.318 -0.383 -1.483 0.378 -0.125 -1.220 RESID 53 (E): 1.649 -0.414 ----- 0.186 2.769 -0.093 RESID 54 (P): ----- -0.335 -0.880 0.775 -2.061 ----- RESID 55 (K): 1.239 0.064 0.731 -1.245 -1.637 -0.336 RESID 56 (G): -0.318 ----- -2.101 0.323 ----- 0.612 RESID 57 (D): 1.237 0.173 -1.884 -3.341 -0.844 -0.509 RESID 58 (L): 8.117 0.294 -1.863 -1.316 -2.285 0.525 RESID 59 (R): 4.210 0.005 ----- 0.665 0.091 0.464 RESID 60 (E): 0.512 -0.135 -0.327 1.631 0.397 0.338 RESID 61 (G): 2.348 ----- 0.921 0.761 ----- 0.092 RESID 62 (G): 1.438 ----- 1.992 -0.232 ----- 0.467 RESID 63 (N): 1.694 0.085 -2.032 0.258 -0.683 0.489 RESID 64 (F): -1.250 -0.028 -0.360 0.697 1.619 -0.121 RESID 65 (A): 1.180 -0.208 0.920 0.832 0.414 -0.179 RESID 66 (L): -0.498 -0.305 -1.114 -1.250 -0.963 -0.159 RESID 67 (Q): 3.751 -0.313 0.175 1.781 -0.553 0.599 RESID 68 (G): -0.626 ----- 0.053 0.601 ----- 0.412 RESID 69 (N): 5.694 -0.304 0.532 -0.541 2.193 0.376 RESID 70 (A): 7.685 -0.140 -0.418 1.321 -2.436 1.110 RESID 71 (S): -2.968 -0.606 -2.226 0.036 0.141 0.096 RESID 72 (G): -5.677 ----- 0.455 2.186 ----- -0.402 RESID 73 (D): -1.971 0.231 0.106 -1.865 0.352 0.370 RESID 74 (I): -1.002 0.136 -0.823 2.533 0.596 -0.427 RESID 75 (L): 2.011 -0.081 0.932 0.292 -0.697 0.187 RESID 76 (R): -1.507 0.160 1.395 -1.286 -0.185 0.233 RESID 77 (C): 4.500 -0.477 -1.942 -2.257 3.427 1.610 RESID 78 (E): 3.011 0.285 ----- -1.419 0.225 0.980 RESID 79 (P): ----- -0.742 ----- -0.186 -0.218 ----- RESID 80 (P): ----- -0.678 -4.845 2.362 -1.454 ----- RESID 81 (R): -3.748 0.700 0.771 -1.554 3.135 0.402 RESID 82 (R): 7.422 0.576 -1.284 1.151 1.219 -0.117 RESID 83 (L): 8.399 0.095 -1.316 -0.316 1.159 0.054 RESID 84 (T): 1.944 0.294 0.731 0.418 -0.739 0.559 RESID 85 (I): -0.654 0.438 1.109 0.162 -1.786 0.486 RESID 86 (S): 0.248 0.350 -1.173 -0.330 1.046 0.871 RESID 87 (W): -4.290 0.120 1.678 0.947 -0.847 -0.710 RESID 88 (V): 2.073 0.097 0.792 1.377 1.301 1.367 RESID 89 (Y): 1.867 0.021 -1.181 0.193 1.243 1.033 RESID 90 (E): 2.799 0.071 -0.123 0.576 0.685 0.054 RESID 91 (G): 1.155 ----- -0.170 -0.113 ----- 0.304 RESID 92 (K): -0.453 0.030 ----- -0.387 -0.513 0.545 RESID 93 (P): ----- 0.097 0.324 0.010 -0.813 ----- RESID 94 (D): 5.630 0.367 1.079 1.715 0.412 0.377 RESID 95 (S): -0.311 0.589 -0.519 -0.442 0.723 0.788 RESID 96 (E): 2.304 0.422 -2.005 1.770 3.357 0.118 RESID 97 (V): 2.733 -0.389 -0.809 0.038 -1.725 0.116 RESID 98 (E): 1.457 0.580 -1.732 -0.063 0.865 0.792 RESID 99 (L): 2.542 0.085 1.027 -0.977 1.235 0.504 RESID 100 (R): -2.805 0.688 1.032 -0.072 0.952 0.733 RESID 101 (L): -6.355 0.260 1.405 -1.171 1.354 0.412 RESID 102 (S): -4.420 0.062 -0.105 0.300 0.044 -0.104 RESID 103 (E): -1.562 0.291 0.320 -0.288 -0.136 0.493 RESID 104 (E): 3.408 0.033 0.454 -0.423 0.825 -0.113 RESID 105 (G): 6.066 ----- 0.212 2.158 ----- 1.054 RESID 106 (D): -0.734 0.051 0.186 -0.008 1.588 0.318 RESID 107 (G): 2.794 ----- 2.242 -0.804 ----- 0.592 RESID 108 (T): 5.651 0.154 0.349 0.944 0.406 0.496 RESID 109 (L): 0.049 -0.215 -0.952 0.222 -0.355 0.432 RESID 110 (L): 2.573 -0.271 -0.824 1.153 0.451 0.403 RESID 111 (E): 0.980 0.913 -1.216 -0.531 1.383 0.364 RESID 112 (L): -0.503 -0.110 -0.952 -0.301 0.207 0.381 RESID 113 (E): -0.099 0.619 -0.247 -1.593 1.004 0.603 RESID 114 (H): 1.065 0.660 0.899 -0.537 2.845 0.659 RESID 115 (A): -2.610 -0.288 -0.392 -0.230 1.698 0.906 RESID 116 (T): -2.277 0.084 -3.277 -1.131 -2.558 0.727 RESID 117 (T): -0.912 0.119 -0.631 -0.981 -0.243 -0.186 RESID 118 (S): -2.267 0.322 0.268 -2.701 -0.323 0.072 RESID 119 (E): 2.050 -0.003 -0.106 -0.318 -0.113 -0.143 RESID 120 (Q): -1.017 0.046 0.074 -0.843 -0.223 -0.073 RESID 121 (M): -1.169 0.023 -1.770 -1.153 0.076 -0.499 RESID 122 (L): -0.662 -0.241 -2.238 0.554 0.288 -0.412 RESID 123 (V): -4.403 -0.257 -1.167 -0.582 0.213 -0.605 RESID 124 (E): -3.115 -0.117 1.698 -0.398 0.042 -0.514 RESID 125 (V): -0.115 0.072 0.058 -0.957 0.147 0.306 RESID 126 (G): 2.776 ----- -0.800 0.428 ----- -0.021 RESID 127 (V): -2.971 -0.397 1.212 1.736 0.921 0.388 RESID 128 (G): -1.143 ----- 1.909 0.121 ----- 0.161 RESID 129 (W): 1.333 0.506 1.296 0.673 0.355 1.119 RESID 130 (E): -1.832 0.040 0.389 3.398 1.030 0.458 RESID 131 (M): -0.592 0.355 0.164 -0.991 -1.913 -0.120 RESID 132 (A): -3.084 -0.069 0.736 0.379 -0.524 0.126 RESID 133 (L): 0.337 -0.213 0.894 1.095 0.159 0.836 RESID 134 (D): 0.695 0.188 1.507 0.114 -1.048 -0.191 RESID 135 (F): 1.555 0.049 0.234 2.006 0.351 -0.632 RESID 136 (L): 1.979 -1.004 0.424 1.631 -2.152 -0.468 RESID 137 (G): -3.654 ----- -0.218 0.293 ----- 0.120 RESID 138 (M): -1.255 -0.286 -0.388 2.504 2.853 -0.328 RESID 139 (F): -1.016 0.056 1.536 -0.632 -0.123 0.525 RESID 140 (I): 3.791 -0.078 0.091 -0.432 -0.680 0.909 RESID 141 (R): -1.546 0.122 -0.200 0.332 0.710 -0.285 RESID 142 (G): 0.738 ----- 0.586 0.625 ----- -0.098 RESID 143 (D): -2.129 -0.013 -1.098 -0.580 0.438 0.316 RESID 144 (L): 0.113 0.541 ----- -1.879 1.672 0.040 RESID 145 (P): ----- -0.139 0.314 0.402 0.009 ----- RESID 146 (G): 0.737 ----- 0.628 0.540 ----- 0.620 RESID 147 (G): -2.482 ----- ----- 1.304 ----- -0.313 RESID 148 (P): ----- -0.124 0.049 0.480 -0.116 ----- RESID 149 (V): -1.097 0.031 ----- -1.089 0.586 -0.139 RESID 150 (P): ----- -0.042 0.016 -1.288 -0.170 ----- RESID 151 (E): 3.082 -0.223 ----- 0.938 0.737 0.449 RESID 152 (D): -0.374 0.246 1.507 -0.336 0.752 -0.194 RESID 153 (A): -2.497 -0.250 1.155 1.169 -1.535 -0.074 RESID 154 (A): -3.724 -0.176 0.215 1.005 -0.157 0.000 RESID 155 (E): -4.078 -0.166 -0.116 -0.370 0.949 -0.470 RESID 156 (E): -5.398 -0.027 -0.133 -1.364 0.065 -0.683 RESID 157 (F): 3.306 -0.006 0.509 -1.037 -0.308 -0.039 RESID 158 (E): 1.672 -0.024 ----- 0.124 0.193 -0.125 RESID 159 (P): ----- 0.210 -0.620 -1.957 0.232 ----- RESID 160 (S): 7.089 -0.194 ----- 0.034 -0.572 0.191 RESID 161 (P): ----- 0.100 1.160 -0.115 -0.433 ----- RESID 162 (E): 2.389 0.021 -0.140 -0.152 0.837 -0.396 RESID 163 (M): -0.251 -0.074 1.166 0.750 0.290 -0.054 RESID 164 (M): 0.711 0.154 -0.120 -1.230 -0.409 0.109 RESID 165 (R): 0.837 0.141 0.280 -0.448 -0.456 0.445 RESID 166 (I): 1.404 0.253 0.451 -0.637 0.158 -0.335 RESID 167 (S): -0.125 0.051 0.561 0.695 -0.317 0.394 RESID 168 (Q): 1.627 0.073 0.338 0.736 -0.182 0.381 RESID 169 (E): -0.030 0.015 1.386 0.119 0.399 -0.042 RESID 170 (R): 3.560 -0.105 -0.710 0.608 0.293 0.856 RESID 171 (G): 1.799 ----- 0.892 1.366 ----- 0.930 RESID 172 (E): 0.553 -0.062 0.868 1.312 0.001 -0.458 RESID 173 (A): -0.067 0.205 2.426 -0.017 -1.070 0.297 RESID 174 (W): -0.691 0.263 0.257 0.680 1.467 0.845 RESID 175 (A): 1.519 0.110 0.964 1.290 0.073 0.607 RESID 176 (A): -2.395 0.179 1.024 0.421 -0.586 0.471 RESID 177 (L): -0.193 0.274 0.541 -0.393 0.657 -0.240 RESID 178 (V): 1.683 -0.164 0.708 2.225 0.291 1.043 RESID 179 (H): -1.387 0.139 -1.313 -1.247 -1.592 0.512 RESID 180 (S): -0.206 0.044 -0.334 -0.032 -0.302 0.043 RESID 181 (G): 1.197 ----- -0.143 -0.263 ----- 0.284 DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 168 Average Difference: -0.102 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 199 Average Difference: -0.059 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 166 Average Difference: 0.082 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 180 Average Difference: -0.010 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 161 Average Difference: -0.294 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 168 Average Difference: -0.181 +/- 0.481 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 129.663 -4.063 RESID 2 (A): HA 4.300 4.300 4.648 -0.348 RESID 2 (A): C 177.600 177.600 178.310 -0.710 RESID 2 (A): CA 52.600 52.600 51.809 0.791 RESID 2 (A): CB 19.200 19.200 18.443 0.757 RESID 2 (A): H 8.380 8.380 8.688 -0.308 RESID 3 (S): N 115.000 115.000 118.815 -3.815 RESID 3 (S): HA 4.390 4.390 4.058 0.332 RESID 3 (S): C 175.100 175.100 175.359 -0.259 RESID 3 (S): CA 58.500 58.500 59.884 -1.384 RESID 3 (S): CB 63.800 63.800 62.243 1.557 RESID 3 (S): H 8.250 8.250 8.706 -0.456 RESID 4 (G): N 110.700 110.700 111.181 -0.481 RESID 4 (G): C 174.000 174.000 173.231 0.769 RESID 4 (G): CA 45.400 45.400 45.264 0.136 RESID 4 (G): H 8.390 8.390 8.382 0.008 RESID 5 (Q): N 120.100 120.100 117.826 2.274 RESID 5 (Q): HA 4.310 4.310 4.376 -0.066 RESID 5 (Q): C 175.500 175.500 174.468 1.032 RESID 5 (Q): CA 55.600 55.600 54.475 1.125 RESID 5 (Q): CB 29.700 29.700 29.792 -0.092 RESID 5 (Q): H 8.190 8.190 7.648 0.542 RESID 6 (A): N 126.000 126.000 125.016 0.984 RESID 6 (A): HA 4.360 4.360 4.491 -0.131 RESID 6 (A): C 177.300 177.300 176.096 1.204 RESID 6 (A): CA 52.300 52.300 51.649 0.651 RESID 6 (A): CB 19.200 19.200 18.245 0.955 RESID 6 (A): H 8.400 8.400 8.067 0.333 RESID 7 (T): N 119.200 119.200 121.233 -2.033 RESID 7 (T): HA 4.370 4.370 4.928 -0.558 RESID 7 (T): C 173.600 173.600 174.017 -0.417 RESID 7 (T): CA 63.200 63.200 61.772 1.428 RESID 7 (T): CB 70.600 70.600 69.285 1.315 RESID 7 (T): H 8.180 8.180 7.912 0.268 RESID 8 (E): N 127.500 127.500 127.529 -0.029 RESID 8 (E): HA 4.540 4.540 4.352 0.188 RESID 8 (E): C 174.200 174.200 175.297 -1.097 RESID 8 (E): CA 55.100 55.100 55.710 -0.610 RESID 8 (E): CB 31.900 31.900 31.257 0.643 RESID 8 (E): H 8.810 8.810 8.578 0.232 RESID 9 (R): N 122.100 122.100 123.788 -1.688 RESID 9 (R): HA 5.060 5.060 5.291 -0.231 RESID 9 (R): C 175.000 175.000 175.476 -0.476 RESID 9 (R): CA 54.800 54.800 55.297 -0.497 RESID 9 (R): CB 31.600 31.600 32.466 -0.866 RESID 9 (R): H 8.070 8.070 8.583 -0.513 RESID 10 (A): N 126.300 126.300 126.667 -0.367 RESID 10 (A): HA 4.640 4.640 4.748 -0.108 RESID 10 (A): C 173.800 173.800 174.976 -1.176 RESID 10 (A): CA 51.100 51.100 51.783 -0.683 RESID 10 (A): CB 22.800 22.800 21.215 1.585 RESID 10 (A): H 9.390 9.390 8.587 0.803 RESID 11 (L): N 117.500 117.500 118.619 -1.119 RESID 11 (L): HA 5.790 5.790 5.442 0.348 RESID 11 (L): C 178.100 178.100 176.441 1.659 RESID 11 (L): CA 53.100 53.100 53.712 -0.612 RESID 11 (L): CB 45.400 45.400 46.815 -1.415 RESID 11 (L): H 8.280 8.280 8.338 -0.058 RESID 12 (G): N 113.400 113.400 108.107 5.293 RESID 12 (G): C 174.800 174.800 172.436 2.364 RESID 12 (G): CA 44.500 44.500 45.313 -0.813 RESID 12 (G): H 8.830 8.830 8.829 0.001 RESID 13 (R): N 119.600 119.600 118.904 0.696 RESID 13 (R): HA 5.040 5.040 4.856 0.184 RESID 13 (R): C 174.900 174.900 174.160 0.740 RESID 13 (R): CA 55.800 55.800 55.200 0.600 RESID 13 (R): CB 33.600 33.600 31.363 2.236 RESID 13 (R): H 8.160 8.160 8.468 -0.308 RESID 14 (R): N 121.900 121.900 125.360 -3.460 RESID 14 (R): HA 4.530 4.530 4.650 -0.120 RESID 14 (R): C 174.000 174.000 174.902 -0.902 RESID 14 (R): CA 55.200 55.200 55.507 -0.306 RESID 14 (R): CB 34.700 34.700 32.492 2.208 RESID 14 (R): H 8.780 8.780 8.790 -0.010 RESID 15 (T): N 121.700 121.700 122.438 -0.738 RESID 15 (T): HA 4.420 4.420 4.353 0.067 RESID 15 (T): C 173.700 173.700 174.456 -0.756 RESID 15 (T): CA 63.600 63.600 63.471 0.129 RESID 15 (T): CB 68.600 68.600 68.949 -0.349 RESID 15 (T): H 8.800 8.800 8.416 0.384 RESID 16 (I): N 124.200 124.200 123.407 0.793 RESID 16 (I): HA 4.940 4.940 4.927 0.013 RESID 16 (I): CA 59.300 59.300 56.833 2.467 RESID 16 (I): CB 38.200 38.200 39.066 -0.866 RESID 16 (I): H 8.420 8.420 8.187 0.233 RESID 17 (P): HA 4.180 4.180 4.254 -0.074 RESID 17 (P): C 178.100 178.100 177.074 1.026 RESID 17 (P): CA 67.200 67.200 65.437 1.763 RESID 17 (P): CB 30.700 30.700 31.213 -0.513 RESID 18 (A): N 114.800 114.800 119.062 -4.262 RESID 18 (A): HA 4.270 4.270 4.302 -0.032 RESID 18 (A): C 177.000 177.000 177.479 -0.479 RESID 18 (A): CA 53.100 53.100 52.636 0.464 RESID 18 (A): CB 19.500 19.500 19.493 0.007 RESID 18 (A): H 8.060 8.060 8.214 -0.154 RESID 19 (G): N 107.100 107.100 105.981 1.119 RESID 19 (G): C 171.900 171.900 171.898 0.002 RESID 19 (G): CA 44.000 44.000 44.328 -0.328 RESID 19 (G): H 8.140 8.140 7.557 0.583 RESID 20 (E): N 120.000 120.000 118.344 1.656 RESID 20 (E): HA 4.320 4.320 4.183 0.137 RESID 20 (E): C 175.600 175.600 174.890 0.710 RESID 20 (E): CA 57.300 57.300 56.599 0.701 RESID 20 (E): CB 29.100 29.100 29.549 -0.449 RESID 20 (E): H 8.380 8.380 8.530 -0.150 RESID 21 (A): N 129.500 129.500 127.127 2.373 RESID 21 (A): HA 4.610 4.610 4.586 0.024 RESID 21 (A): C 177.200 177.200 176.026 1.174 RESID 21 (A): CA 51.200 51.200 50.615 0.585 RESID 21 (A): CB 22.500 22.500 21.800 0.700 RESID 21 (A): H 8.660 8.660 8.151 0.509 RESID 22 (R): N 120.400 120.400 121.683 -1.283 RESID 22 (R): HA 4.950 4.950 4.722 0.228 RESID 22 (R): C 173.400 173.400 175.141 -1.741 RESID 22 (R): CA 55.500 55.500 54.736 0.764 RESID 22 (R): CB 32.500 32.500 33.138 -0.638 RESID 22 (R): H 8.090 8.090 8.211 -0.121 RESID 23 (S): N 113.800 113.800 117.335 -3.535 RESID 23 (S): HA 5.560 5.560 5.394 0.166 RESID 23 (S): C 174.500 174.500 174.184 0.316 RESID 23 (S): CA 55.600 55.600 56.185 -0.585 RESID 23 (S): CB 67.300 67.300 66.329 0.971 RESID 23 (S): H 8.080 8.080 8.139 -0.059 RESID 24 (I): N 112.700 112.700 117.959 -5.259 RESID 24 (I): HA 4.950 4.950 4.583 0.367 RESID 24 (I): C 175.400 175.400 174.622 0.778 RESID 24 (I): CA 58.300 58.300 60.356 -2.056 RESID 24 (I): CB 39.900 39.900 38.803 1.097 RESID 24 (I): H 7.980 7.980 8.312 -0.332 RESID 25 (I): N 121.800 121.800 126.921 -5.121 RESID 25 (I): HA 4.960 4.960 4.707 0.253 RESID 25 (I): C 174.800 174.800 174.899 -0.099 RESID 25 (I): CA 60.700 60.700 59.769 0.931 RESID 25 (I): CB 41.300 41.300 39.889 1.411 RESID 25 (I): H 8.960 8.960 8.203 0.757 RESID 26 (I): N 127.900 127.900 128.816 -0.916 RESID 26 (I): HA 4.770 4.770 4.861 -0.091 RESID 26 (I): C 175.000 175.000 174.909 0.091 RESID 26 (I): CA 59.900 59.900 60.082 -0.182 RESID 26 (I): CB 42.100 42.100 38.985 3.115 RESID 26 (I): H 9.210 9.210 8.721 0.489 RESID 27 (R): N 124.100 124.100 127.715 -3.615 RESID 27 (R): HA 5.850 5.850 5.530 0.320 RESID 27 (R): C 176.200 176.200 174.855 1.345 RESID 27 (R): CA 54.100 54.100 54.322 -0.222 RESID 27 (R): CB 32.900 32.900 33.065 -0.165 RESID 27 (R): H 8.670 8.670 8.608 0.062 RESID 28 (Q): N 122.900 122.900 122.064 0.836 RESID 28 (Q): HA 4.710 4.710 5.311 -0.601 RESID 28 (Q): C 173.200 173.200 174.285 -1.085 RESID 28 (Q): CA 54.400 54.400 54.531 -0.131 RESID 28 (Q): CB 35.200 35.200 33.601 1.599 RESID 28 (Q): H 9.310 9.310 8.602 0.708 RESID 29 (R): N 121.400 121.400 125.835 -4.435 RESID 29 (R): HA 5.260 5.260 4.561 0.699 RESID 29 (R): C 175.400 175.400 175.390 0.010 RESID 29 (R): CA 55.100 55.100 53.770 1.330 RESID 29 (R): CB 32.500 32.500 29.229 3.271 RESID 29 (R): H 8.510 8.510 8.233 0.277 RESID 30 (Y): N 120.000 120.000 124.377 -4.377 RESID 30 (Y): HA 4.600 4.600 4.431 0.169 RESID 30 (Y): C 175.600 175.600 175.561 0.039 RESID 30 (Y): CA 56.900 56.900 57.643 -0.743 RESID 30 (Y): CB 42.700 42.700 39.707 2.993 RESID 30 (Y): H 9.140 9.140 8.958 0.182 RESID 31 (D): N 126.400 126.400 123.145 3.255 RESID 31 (D): HA 4.880 4.880 4.477 0.403 RESID 31 (D): C 174.500 174.500 174.790 -0.290 RESID 31 (D): CA 53.200 53.200 53.511 -0.312 RESID 31 (D): CB 39.200 39.200 39.124 0.076 RESID 31 (D): H 9.140 9.140 8.829 0.311 RESID 32 (A): N 123.100 123.100 122.592 0.508 RESID 32 (A): HA 4.690 4.690 4.718 -0.028 RESID 32 (A): CA 50.100 50.100 49.723 0.377 RESID 32 (A): CB 20.200 20.200 20.590 -0.390 RESID 32 (A): H 7.770 7.770 7.622 0.148 RESID 33 (P): HA 4.650 4.650 4.454 0.196 RESID 33 (P): C 178.100 178.100 177.483 0.617 RESID 33 (P): CA 62.000 62.000 62.630 -0.630 RESID 33 (P): CB 33.000 33.000 32.706 0.294 RESID 34 (V): N 123.500 123.500 119.941 3.559 RESID 34 (V): HA 3.960 3.960 3.692 0.268 RESID 34 (V): C 177.500 177.500 178.041 -0.541 RESID 34 (V): CA 66.000 66.000 66.298 -0.298 RESID 34 (V): CB 32.000 32.000 31.708 0.292 RESID 34 (V): H 8.570 8.570 8.663 -0.093 RESID 35 (D): N 116.200 116.200 119.250 -3.050 RESID 35 (D): HA 4.290 4.290 4.361 -0.071 RESID 35 (D): C 178.800 178.800 178.285 0.515 RESID 35 (D): CA 57.500 57.500 58.157 -0.657 RESID 35 (D): CB 40.400 40.400 40.068 0.332 RESID 35 (D): H 8.520 8.520 8.691 -0.171 RESID 36 (E): N 120.100 120.100 120.580 -0.480 RESID 36 (E): HA 4.260 4.260 4.099 0.161 RESID 36 (E): C 179.000 179.000 178.703 0.297 RESID 36 (E): CA 58.400 58.400 58.910 -0.510 RESID 36 (E): CB 29.700 29.700 29.400 0.300 RESID 36 (E): H 7.360 7.360 8.117 -0.757 RESID 37 (V): N 121.800 121.800 119.660 2.140 RESID 37 (V): HA 3.370 3.370 3.487 -0.117 RESID 37 (V): C 177.100 177.100 177.714 -0.614 RESID 37 (V): CA 66.900 66.900 66.256 0.644 RESID 37 (V): CB 31.000 31.000 31.231 -0.231 RESID 37 (V): H 7.680 7.680 7.617 0.063 RESID 38 (W): N 119.800 119.800 121.455 -1.655 RESID 38 (W): HA 3.990 3.990 4.170 -0.180 RESID 38 (W): C 180.700 180.700 177.891 2.809 RESID 38 (W): CA 60.900 60.900 60.450 0.450 RESID 38 (W): CB 29.300 29.300 29.939 -0.640 RESID 38 (W): H 9.160 9.160 7.881 1.279 RESID 39 (S): N 116.100 116.100 115.147 0.953 RESID 39 (S): HA 4.010 4.010 4.112 -0.102 RESID 39 (S): C 175.700 175.700 177.063 -1.363 RESID 39 (S): CA 62.700 62.700 61.441 1.259 RESID 39 (S): CB 62.700 62.700 62.639 0.061 RESID 39 (S): H 8.230 8.230 8.057 0.173 RESID 40 (A): N 122.300 122.300 125.421 -3.121 RESID 40 (A): HA 4.020 4.020 4.196 -0.176 RESID 40 (A): C 176.700 176.700 180.034 -3.334 RESID 40 (A): CA 55.200 55.200 55.287 -0.087 RESID 40 (A): CB 18.800 18.800 18.439 0.361 RESID 40 (A): H 7.770 7.770 8.220 -0.450 RESID 41 (C): N 109.400 109.400 114.801 -5.401 RESID 41 (C): HA 4.510 4.510 4.675 -0.165 RESID 41 (C): C 172.200 172.200 176.199 -3.999 RESID 41 (C): CA 61.100 61.100 61.357 -0.257 RESID 41 (C): CB 29.800 29.800 27.312 2.488 RESID 41 (C): H 7.080 7.080 7.973 -0.893 RESID 42 (T): N 100.100 100.100 111.463 -11.363 RESID 42 (T): HA 4.240 4.240 4.140 0.100 RESID 42 (T): C 173.500 173.500 174.649 -1.149 RESID 42 (T): CA 62.200 62.200 62.403 -0.203 RESID 42 (T): CB 71.800 71.800 69.480 2.320 RESID 42 (T): H 6.800 6.800 7.370 -0.570 RESID 43 (D): N 123.000 123.000 124.294 -1.294 RESID 43 (D): HA 5.080 5.080 4.903 0.177 RESID 43 (D): CA 50.600 50.600 51.678 -1.078 RESID 43 (D): CB 42.000 42.000 43.311 -1.311 RESID 43 (D): H 8.040 8.040 7.991 0.049 RESID 44 (P): HA 3.960 3.960 4.233 -0.273 RESID 44 (P): C 176.300 176.300 178.420 -2.120 RESID 44 (P): CA 65.900 65.900 65.039 0.861 RESID 44 (P): CB 32.700 32.700 32.287 0.413 RESID 45 (N): N 112.700 112.700 116.258 -3.558 RESID 45 (N): HA 4.520 4.520 4.514 0.006 RESID 45 (N): C 175.900 175.900 176.232 -0.332 RESID 45 (N): CA 55.100 55.100 55.757 -0.657 RESID 45 (N): CB 38.900 38.900 38.460 0.440 RESID 45 (N): H 8.160 8.160 8.150 0.010 RESID 46 (R): N 117.700 117.700 118.417 -0.717 RESID 46 (R): HA 4.250 4.250 4.348 -0.098 RESID 46 (R): C 177.100 177.100 177.690 -0.590 RESID 46 (R): CA 58.400 58.400 58.176 0.224 RESID 46 (R): CB 31.800 31.800 31.102 0.698 RESID 46 (R): H 7.940 7.940 7.735 0.205 RESID 47 (I): N 120.100 120.100 120.623 -0.523 RESID 47 (I): HA 3.420 3.420 3.466 -0.046 RESID 47 (I): C 177.400 177.400 176.513 0.887 RESID 47 (I): CA 64.400 64.400 64.780 -0.380 RESID 47 (I): CB 39.500 39.500 37.972 1.528 RESID 47 (I): H 8.610 8.610 8.037 0.573 RESID 48 (N): N 112.100 112.100 117.046 -4.946 RESID 48 (N): HA 3.780 3.780 4.395 -0.615 RESID 48 (N): C 175.300 175.300 176.408 -1.108 RESID 48 (N): CA 54.400 54.400 55.182 -0.782 RESID 48 (N): CB 38.200 38.200 38.042 0.158 RESID 48 (N): H 7.440 7.440 7.945 -0.505 RESID 49 (R): N 115.600 115.600 119.293 -3.693 RESID 49 (R): HA 4.120 4.120 3.903 0.217 RESID 49 (R): C 174.700 174.700 177.994 -3.294 RESID 49 (R): CA 55.900 55.900 58.466 -2.566 RESID 49 (R): CB 29.900 29.900 29.377 0.523 RESID 49 (R): H 7.370 7.370 8.091 -0.721 RESID 50 (W): N 112.500 112.500 117.573 -5.073 RESID 50 (W): HA 4.860 4.860 4.710 0.150 RESID 50 (W): C 173.400 173.400 177.087 -3.687 RESID 50 (W): CA 55.800 55.800 57.703 -1.903 RESID 50 (W): CB 31.500 31.500 29.537 1.963 RESID 50 (W): H 6.860 6.860 7.430 -0.570 RESID 51 (F): N 126.400 126.400 118.817 7.583 RESID 51 (F): HA 4.690 4.690 4.767 -0.077 RESID 51 (F): C 173.000 173.000 174.427 -1.427 RESID 51 (F): CA 55.000 55.000 56.070 -1.070 RESID 51 (F): CB 37.600 37.600 41.811 -4.211 RESID 51 (F): H 7.830 7.830 7.169 0.661 RESID 52 (I): N 126.800 126.800 121.246 5.554 RESID 52 (I): HA 3.760 3.760 3.959 -0.199 RESID 52 (I): C 172.600 172.600 175.154 -2.554 RESID 52 (I): CA 59.900 59.900 60.750 -0.850 RESID 52 (I): CB 41.600 41.600 38.076 3.524 RESID 52 (I): H 6.010 6.010 7.254 -1.244 RESID 53 (E): N 124.400 124.400 127.517 -3.117 RESID 53 (E): HA 3.850 3.850 4.350 -0.500 RESID 53 (E): CA 54.800 54.800 53.752 1.048 RESID 53 (E): CB 31.700 31.700 29.014 2.686 RESID 53 (E): H 8.280 8.280 8.415 -0.135 RESID 54 (P): HA 4.920 4.920 4.437 0.483 RESID 54 (P): C 175.500 175.500 176.133 -0.633 RESID 54 (P): CA 62.000 62.000 62.735 -0.735 RESID 54 (P): CB 31.800 31.800 32.299 -0.499 RESID 55 (K): N 120.200 120.200 123.836 -3.636 RESID 55 (K): HA 4.780 4.780 4.474 0.306 RESID 55 (K): C 176.000 176.000 176.891 -0.891 RESID 55 (K): CA 54.200 54.200 54.838 -0.638 RESID 55 (K): CB 35.300 35.300 33.674 1.626 RESID 55 (K): H 8.370 8.370 8.305 0.065 RESID 56 (G): N 109.400 109.400 109.354 0.046 RESID 56 (G): C 171.400 171.400 174.144 -2.744 RESID 56 (G): CA 45.400 45.400 44.764 0.636 RESID 56 (G): H 8.640 8.640 7.848 0.792 RESID 57 (D): N 123.800 123.800 122.080 1.720 RESID 57 (D): HA 4.900 4.900 4.531 0.369 RESID 57 (D): C 175.600 175.600 177.435 -1.835 RESID 57 (D): CA 52.400 52.400 55.154 -2.754 RESID 57 (D): CB 40.700 40.700 41.274 -0.574 RESID 57 (D): H 7.790 7.790 8.508 -0.718 RESID 58 (L): N 122.800 122.800 114.711 8.089 RESID 58 (L): HA 4.270 4.270 4.043 0.227 RESID 58 (L): C 173.700 173.700 176.239 -2.539 RESID 58 (L): CA 54.500 54.500 56.040 -1.540 RESID 58 (L): CB 38.300 38.300 40.319 -2.019 RESID 58 (L): H 8.330 8.330 7.629 0.701 RESID 59 (R): N 121.800 121.800 117.770 4.030 RESID 59 (R): HA 4.710 4.710 4.675 0.035 RESID 59 (R): CA 54.100 54.100 53.003 1.097 RESID 59 (R): CB 31.800 31.800 31.508 0.292 RESID 59 (R): H 8.120 8.120 7.591 0.529 RESID 60 (E): N 122.800 122.800 121.992 0.808 RESID 60 (E): HA 3.870 3.870 3.993 -0.122 RESID 60 (E): C 177.200 177.200 177.069 0.131 RESID 60 (E): CA 60.000 60.000 58.009 1.991 RESID 60 (E): CB 30.200 30.200 29.258 0.942 RESID 60 (E): H 9.130 9.130 8.884 0.246 RESID 61 (G): N 117.100 117.100 115.286 1.814 RESID 61 (G): C 174.900 174.900 174.339 0.561 RESID 61 (G): CA 45.600 45.600 44.656 0.944 RESID 61 (G): H 8.710 8.710 8.412 0.298 RESID 62 (G): N 110.300 110.300 109.948 0.352 RESID 62 (G): C 174.200 174.200 172.231 1.969 RESID 62 (G): CA 43.400 43.400 44.062 -0.662 RESID 62 (G): H 8.760 8.760 7.934 0.826 RESID 63 (N): N 117.800 117.800 115.426 2.374 RESID 63 (N): HA 5.490 5.490 4.964 0.526 RESID 63 (N): C 171.400 171.400 173.661 -2.261 RESID 63 (N): CA 52.900 52.900 51.913 0.987 RESID 63 (N): CB 41.500 41.500 41.530 -0.030 RESID 63 (N): H 8.890 8.890 8.286 0.604 RESID 64 (F): N 113.500 113.500 115.745 -2.245 RESID 64 (F): HA 5.500 5.500 5.786 -0.286 RESID 64 (F): C 173.200 173.200 173.749 -0.549 RESID 64 (F): CA 55.900 55.900 54.715 1.185 RESID 64 (F): CB 44.600 44.600 42.931 1.669 RESID 64 (F): H 8.700 8.700 7.970 0.730 RESID 65 (A): N 122.200 122.200 121.216 0.984 RESID 65 (A): HA 4.350 4.350 4.331 0.019 RESID 65 (A): C 176.000 176.000 176.539 -0.539 RESID 65 (A): CA 52.500 52.500 51.773 0.727 RESID 65 (A): CB 21.800 21.800 20.233 1.567 RESID 65 (A): H 8.690 8.690 8.221 0.469 RESID 66 (L): N 123.800 123.800 126.465 -2.665 RESID 66 (L): HA 4.520 4.520 4.210 0.310 RESID 66 (L): C 175.800 175.800 178.008 -2.208 RESID 66 (L): CA 52.500 52.500 57.543 -5.043 RESID 66 (L): CB 42.400 42.400 42.279 0.121 RESID 66 (L): H 8.350 8.350 8.579 -0.229 RESID 67 (Q): N 127.400 127.400 115.431 11.969 RESID 67 (Q): HA 3.900 3.900 4.168 -0.268 RESID 67 (Q): C 176.600 176.600 175.323 1.277 RESID 67 (Q): CA 57.800 57.800 56.472 1.328 RESID 67 (Q): CB 28.000 28.000 28.222 -0.222 RESID 67 (Q): H 8.590 8.590 7.407 1.183 RESID 68 (G): N 114.800 114.800 108.650 6.150 RESID 68 (G): C 173.700 173.700 173.757 -0.057 RESID 68 (G): CA 45.700 45.700 44.791 0.909 RESID 68 (G): H 8.920 8.920 8.422 0.498 RESID 69 (N): N 124.000 124.000 116.509 7.491 RESID 69 (N): HA 4.600 4.600 4.722 -0.122 RESID 69 (N): C 173.300 173.300 173.112 0.188 RESID 69 (N): CA 52.900 52.900 53.682 -0.782 RESID 69 (N): CB 41.600 41.600 38.939 2.661 RESID 69 (N): H 8.360 8.360 7.886 0.474 RESID 70 (A): N 127.200 127.200 120.112 7.088 RESID 70 (A): HA 4.170 4.170 4.582 -0.412 RESID 70 (A): C 174.500 174.500 174.940 -0.440 RESID 70 (A): CA 52.500 52.500 50.734 1.766 RESID 70 (A): CB 18.600 18.600 20.783 -2.183 RESID 70 (A): H 8.930 8.930 7.697 1.233 RESID 71 (S): N 111.000 111.000 112.521 -1.521 RESID 71 (S): HA 4.170 4.170 4.202 -0.032 RESID 71 (S): C 170.900 170.900 172.917 -2.017 RESID 71 (S): CA 56.300 56.300 56.262 0.038 RESID 71 (S): CB 66.600 66.600 64.195 2.405 RESID 71 (S): H 7.980 7.980 7.905 0.075 RESID 72 (G): N 102.700 102.700 107.734 -5.034 RESID 72 (G): C 171.700 171.700 171.346 0.354 RESID 72 (G): CA 46.200 46.200 44.944 1.256 RESID 72 (G): H 6.940 6.940 7.367 -0.427 RESID 73 (D): N 117.900 117.900 119.365 -1.465 RESID 73 (D): HA 5.430 5.430 4.983 0.447 RESID 73 (D): C 176.100 176.100 174.385 1.715 RESID 73 (D): CA 52.700 52.700 53.153 -0.453 RESID 73 (D): CB 43.600 43.600 44.423 -0.823 RESID 73 (D): H 8.770 8.770 8.087 0.683 RESID 74 (I): N 120.200 120.200 123.841 -3.641 RESID 74 (I): HA 4.530 4.530 4.408 0.122 RESID 74 (I): C 175.600 175.600 175.658 -0.058 RESID 74 (I): CA 61.700 61.700 61.309 0.391 RESID 74 (I): CB 36.700 36.700 37.586 -0.886 RESID 74 (I): H 8.060 8.060 8.184 -0.124 RESID 75 (L): N 130.400 130.400 128.229 2.171 RESID 75 (L): HA 4.330 4.330 4.390 -0.060 RESID 75 (L): C 178.100 178.100 177.465 0.635 RESID 75 (L): CA 57.000 57.000 56.800 0.200 RESID 75 (L): CB 42.000 42.000 42.917 -0.917 RESID 75 (L): H 8.710 8.710 8.689 0.021 RESID 76 (R): N 115.700 115.700 114.752 0.948 RESID 76 (R): HA 4.840 4.840 4.923 -0.083 RESID 76 (R): C 174.900 174.900 174.021 0.879 RESID 76 (R): CA 54.700 54.700 55.051 -0.351 RESID 76 (R): CB 33.900 33.900 35.082 -1.182 RESID 76 (R): H 8.130 8.130 8.167 -0.037 RESID 77 (C): N 127.100 127.100 118.495 8.605 RESID 77 (C): HA 5.130 5.130 5.007 0.123 RESID 77 (C): C 171.700 171.700 173.804 -2.104 RESID 77 (C): CA 54.600 54.600 57.048 -2.448 RESID 77 (C): CB 33.000 33.000 29.591 3.409 RESID 77 (C): H 10.630 10.630 9.232 1.398 RESID 78 (E): N 128.200 128.200 124.600 3.600 RESID 78 (E): HA 4.950 4.950 4.799 0.151 RESID 78 (E): CA 52.100 52.100 52.852 -0.753 RESID 78 (E): CB 30.500 30.500 30.179 0.321 RESID 78 (E): H 9.460 9.460 9.105 0.355 RESID 79 (P): HA 2.780 2.780 3.462 -0.682 RESID 79 (P): CA 60.500 60.500 61.098 -0.598 RESID 79 (P): CB 31.600 31.600 31.371 0.229 RESID 80 (P): HA 2.250 2.250 2.932 -0.682 RESID 80 (P): C 171.400 171.400 176.254 -4.854 RESID 80 (P): CA 63.700 63.700 61.438 2.262 RESID 80 (P): CB 30.500 30.500 32.093 -1.593 RESID 81 (R): N 113.700 113.700 119.603 -5.903 RESID 81 (R): HA 4.700 4.700 4.091 0.609 RESID 81 (R): C 176.500 176.500 175.659 0.841 RESID 81 (R): CA 57.400 57.400 57.612 -0.212 RESID 81 (R): CB 34.200 34.200 31.334 2.866 RESID 81 (R): H 7.640 7.640 7.678 -0.038 RESID 82 (R): N 121.000 121.000 113.381 7.619 RESID 82 (R): HA 5.700 5.700 5.432 0.268 RESID 82 (R): C 172.700 172.700 174.126 -1.426 RESID 82 (R): CA 55.900 55.900 54.520 1.380 RESID 82 (R): CB 34.100 34.100 34.208 -0.108 RESID 82 (R): H 7.710 7.710 8.046 -0.336 RESID 83 (L): N 130.800 130.800 122.576 8.224 RESID 83 (L): HA 5.250 5.250 4.897 0.353 RESID 83 (L): C 174.000 174.000 174.352 -0.352 RESID 83 (L): CA 53.700 53.700 54.786 -1.086 RESID 83 (L): CB 47.100 47.100 45.921 1.179 RESID 83 (L): H 9.080 9.080 9.030 0.050 RESID 84 (T): N 124.200 124.200 124.209 -0.009 RESID 84 (T): HA 5.340 5.340 5.151 0.189 RESID 84 (T): C 174.100 174.100 173.847 0.253 RESID 84 (T): CA 62.700 62.700 61.949 0.751 RESID 84 (T): CB 69.600 69.600 69.049 0.551 RESID 84 (T): H 9.310 9.310 8.261 1.049 RESID 85 (I): N 121.600 121.600 122.929 -1.329 RESID 85 (I): HA 5.630 5.630 4.818 0.812 RESID 85 (I): C 175.000 175.000 174.325 0.675 RESID 85 (I): CA 59.300 59.300 58.726 0.574 RESID 85 (I): CB 40.900 40.900 41.698 -0.798 RESID 85 (I): H 9.700 9.700 8.947 0.753 RESID 86 (S): N 117.900 117.900 116.939 0.961 RESID 86 (S): HA 5.270 5.270 4.901 0.369 RESID 86 (S): C 172.200 172.200 174.493 -2.293 RESID 86 (S): CA 57.600 57.600 58.109 -0.509 RESID 86 (S): CB 65.700 65.700 64.949 0.751 RESID 86 (S): H 9.290 9.290 8.474 0.816 RESID 87 (W): N 120.000 120.000 120.930 -0.930 RESID 87 (W): HA 5.130 5.130 5.076 0.054 RESID 87 (W): C 175.500 175.500 173.504 1.996 RESID 87 (W): CA 57.900 57.900 57.665 0.235 RESID 87 (W): CB 31.500 31.500 31.681 -0.181 RESID 87 (W): H 7.790 7.790 8.658 -0.868 RESID 88 (V): N 132.200 132.200 129.434 2.766 RESID 88 (V): HA 4.460 4.460 4.190 0.270 RESID 88 (V): C 175.100 175.100 174.359 0.741 RESID 88 (V): CA 62.000 62.000 62.042 -0.042 RESID 88 (V): CB 32.500 32.500 30.936 1.565 RESID 88 (V): H 9.620 9.620 7.951 1.669 RESID 89 (Y): N 130.300 130.300 129.595 0.705 RESID 89 (Y): HA 4.440 4.440 4.745 -0.305 RESID 89 (Y): C 173.900 173.900 175.289 -1.389 RESID 89 (Y): CA 56.800 56.800 55.236 1.564 RESID 89 (Y): CB 42.100 42.100 41.603 0.497 RESID 89 (Y): H 9.670 9.670 8.168 1.502 RESID 90 (E): N 127.100 127.100 127.223 -0.123 RESID 90 (E): HA 3.940 3.940 4.253 -0.313 RESID 90 (E): C 176.700 176.700 177.376 -0.676 RESID 90 (E): CA 58.300 58.300 57.649 0.651 RESID 90 (E): CB 29.200 29.200 29.446 -0.246 RESID 90 (E): H 8.080 8.080 9.439 -1.359 RESID 91 (G): N 113.100 113.100 111.938 1.162 RESID 91 (G): C 173.900 173.900 174.244 -0.344 RESID 91 (G): CA 45.200 45.200 45.667 -0.467 RESID 91 (G): H 8.850 8.850 8.735 0.115 RESID 92 (K): N 120.100 120.100 120.491 -0.391 RESID 92 (K): HA 4.990 4.990 4.939 0.051 RESID 92 (K): CA 52.500 52.500 53.077 -0.577 RESID 92 (K): CB 33.200 33.200 33.955 -0.755 RESID 92 (K): H 8.270 8.270 7.825 0.445 RESID 93 (P): HA 4.620 4.620 4.524 0.096 RESID 93 (P): C 176.700 176.700 176.177 0.523 RESID 93 (P): CA 62.400 62.400 62.308 0.092 RESID 93 (P): CB 31.400 31.400 32.445 -1.045 RESID 94 (D): N 124.500 124.500 119.836 4.664 RESID 94 (D): HA 4.860 4.860 4.897 -0.037 RESID 94 (D): C 177.100 177.100 176.749 0.351 RESID 94 (D): CA 55.900 55.900 53.985 1.915 RESID 94 (D): CB 40.500 40.500 40.830 -0.330 RESID 94 (D): H 8.850 8.850 8.476 0.374 RESID 95 (S): N 118.600 118.600 120.839 -2.239 RESID 95 (S): HA 5.280 5.280 4.639 0.641 RESID 95 (S): C 173.700 173.700 173.113 0.587 RESID 95 (S): CA 57.900 57.900 57.681 0.219 RESID 95 (S): CB 65.600 65.600 65.558 0.042 RESID 95 (S): H 9.260 9.260 8.467 0.793 RESID 96 (E): N 124.100 124.100 120.962 3.138 RESID 96 (E): HA 5.180 5.180 4.950 0.230 RESID 96 (E): C 172.400 172.400 175.354 -2.954 RESID 96 (E): CA 57.200 57.200 55.119 2.081 RESID 96 (E): CB 36.100 36.100 32.545 3.555 RESID 96 (E): H 8.620 8.620 8.336 0.284 RESID 97 (V): N 128.100 128.100 126.852 1.248 RESID 97 (V): HA 4.770 4.770 4.635 0.135 RESID 97 (V): C 173.100 173.100 174.318 -1.218 RESID 97 (V): CA 60.100 60.100 61.112 -1.012 RESID 97 (V): CB 34.200 34.200 33.626 0.574 RESID 97 (V): H 9.180 9.180 8.790 0.390 RESID 98 (E): N 126.200 126.200 126.112 0.088 RESID 98 (E): HA 5.580 5.580 5.060 0.520 RESID 98 (E): C 172.100 172.100 174.160 -2.060 RESID 98 (E): CA 54.200 54.200 54.685 -0.485 RESID 98 (E): CB 35.200 35.200 33.396 1.804 RESID 98 (E): H 9.300 9.300 8.719 0.581 RESID 99 (L): N 128.600 128.600 128.159 0.441 RESID 99 (L): HA 5.080 5.080 4.799 0.281 RESID 99 (L): C 175.100 175.100 174.549 0.551 RESID 99 (L): CA 52.700 52.700 53.663 -0.963 RESID 99 (L): CB 46.400 46.400 44.360 2.040 RESID 99 (L): H 9.330 9.330 8.600 0.730 RESID 100 (R): N 124.700 124.700 127.905 -3.205 RESID 100 (R): HA 5.390 5.390 4.884 0.506 RESID 100 (R): C 175.400 175.400 174.685 0.715 RESID 100 (R): CA 54.600 54.600 54.653 -0.053 RESID 100 (R): CB 34.100 34.100 32.620 1.480 RESID 100 (R): H 9.430 9.430 8.662 0.768 RESID 101 (L): N 122.900 122.900 129.354 -6.454 RESID 101 (L): HA 5.620 5.620 5.552 0.068 RESID 101 (L): C 177.100 177.100 176.192 0.908 RESID 101 (L): CA 53.000 53.000 54.336 -1.336 RESID 101 (L): CB 44.900 44.900 43.132 1.768 RESID 101 (L): H 9.120 9.120 8.779 0.341 RESID 102 (S): N 113.800 113.800 118.929 -5.129 RESID 102 (S): HA 4.690 4.690 4.716 -0.026 RESID 102 (S): C 172.700 172.700 172.628 0.072 RESID 102 (S): CA 57.000 57.000 57.338 -0.338 RESID 102 (S): CB 65.700 65.700 65.985 -0.285 RESID 102 (S): H 8.770 8.770 8.643 0.127 RESID 103 (E): N 123.400 123.400 121.457 1.943 RESID 103 (E): HA 4.440 4.440 4.554 -0.114 RESID 103 (E): C 176.600 176.600 175.621 0.979 RESID 103 (E): CA 57.500 57.500 55.371 2.129 RESID 103 (E): CB 30.200 30.200 31.111 -0.911 RESID 103 (E): H 9.200 9.200 8.518 0.682 RESID 104 (E): N 126.500 126.500 126.905 -0.405 RESID 104 (E): HA 4.450 4.450 4.650 -0.200 RESID 104 (E): C 175.600 175.600 176.527 -0.927 RESID 104 (E): CA 55.700 55.700 55.839 -0.139 RESID 104 (E): CB 31.300 31.300 31.892 -0.593 RESID 104 (E): H 8.110 8.110 8.356 -0.246 RESID 105 (G): N 118.000 118.000 116.298 1.702 RESID 105 (G): C 174.700 174.700 174.600 0.100 RESID 105 (G): CA 47.100 47.100 47.295 -0.195 RESID 105 (G): H 9.030 9.030 8.847 0.183 RESID 106 (D): N 126.200 126.200 124.865 1.335 RESID 106 (D): HA 4.750 4.750 4.757 -0.007 RESID 106 (D): C 175.600 175.600 176.354 -0.754 RESID 106 (D): CA 54.300 54.300 53.509 0.791 RESID 106 (D): CB 40.800 40.800 41.681 -0.881 RESID 106 (D): H 8.800 8.800 8.494 0.306 RESID 107 (G): N 109.500 109.500 107.320 2.180 RESID 107 (G): C 174.400 174.400 172.896 1.504 RESID 107 (G): CA 44.800 44.800 44.551 0.249 RESID 107 (G): H 8.040 8.040 7.892 0.148 RESID 108 (T): N 120.400 120.400 115.139 5.261 RESID 108 (T): HA 4.970 4.970 5.079 -0.109 RESID 108 (T): C 173.000 173.000 173.019 -0.019 RESID 108 (T): CA 63.500 63.500 62.254 1.246 RESID 108 (T): CB 73.000 73.000 72.221 0.779 RESID 108 (T): H 9.010 9.010 8.584 0.426 RESID 109 (L): N 129.000 129.000 129.282 -0.282 RESID 109 (L): HA 4.790 4.790 5.105 -0.315 RESID 109 (L): C 173.500 173.500 174.716 -1.216 RESID 109 (L): CA 54.300 54.300 53.901 0.399 RESID 109 (L): CB 42.900 42.900 43.884 -0.984 RESID 109 (L): H 9.410 9.410 8.396 1.014 RESID 110 (L): N 132.200 132.200 129.677 2.523 RESID 110 (L): HA 4.820 4.820 4.870 -0.050 RESID 110 (L): C 174.100 174.100 174.814 -0.714 RESID 110 (L): CA 54.900 54.900 53.754 1.146 RESID 110 (L): CB 45.300 45.300 43.565 1.735 RESID 110 (L): H 9.430 9.430 8.970 0.460 RESID 111 (E): N 125.800 125.800 127.097 -1.297 RESID 111 (E): HA 5.530 5.530 4.679 0.851 RESID 111 (E): C 173.500 173.500 174.769 -1.269 RESID 111 (E): CA 54.500 54.500 55.168 -0.668 RESID 111 (E): CB 33.100 33.100 30.801 2.299 RESID 111 (E): H 8.970 8.970 8.802 0.168 RESID 112 (L): N 127.300 127.300 129.051 -1.751 RESID 112 (L): HA 5.030 5.030 4.896 0.134 RESID 112 (L): C 173.700 173.700 174.699 -0.999 RESID 112 (L): CA 53.200 53.200 53.637 -0.437 RESID 112 (L): CB 45.400 45.400 44.203 1.197 RESID 112 (L): H 8.950 8.950 8.787 0.163 RESID 113 (E): N 127.900 127.900 128.376 -0.476 RESID 113 (E): HA 5.750 5.750 5.089 0.661 RESID 113 (E): C 174.200 174.200 175.125 -0.925 RESID 113 (E): CA 52.900 52.900 54.669 -1.769 RESID 113 (E): CB 33.300 33.300 30.747 2.553 RESID 113 (E): H 9.350 9.350 8.594 0.756 RESID 114 (H): N 128.200 128.200 126.724 1.476 RESID 114 (H): HA 5.240 5.240 4.737 0.503 RESID 114 (H): C 173.900 173.900 173.095 0.805 RESID 114 (H): CA 54.300 54.300 54.278 0.022 RESID 114 (H): CB 34.600 34.600 32.060 2.539 RESID 114 (H): H 8.770 8.770 8.360 0.410 RESID 115 (A): N 128.600 128.600 130.998 -2.398 RESID 115 (A): HA 5.150 5.150 5.473 -0.323 RESID 115 (A): C 175.400 175.400 175.724 -0.324 RESID 115 (A): CA 50.100 50.100 50.395 -0.296 RESID 115 (A): CB 22.500 22.500 21.301 1.199 RESID 115 (A): H 9.360 9.360 8.676 0.684 RESID 116 (T): N 115.800 115.800 117.796 -1.996 RESID 116 (T): HA 4.960 4.960 4.741 0.219 RESID 116 (T): C 172.200 172.200 174.928 -2.728 RESID 116 (T): CA 58.800 58.800 60.059 -1.259 RESID 116 (T): CB 69.200 69.200 71.061 -1.861 RESID 116 (T): H 8.760 8.760 8.660 0.100 RESID 117 (T): N 116.000 116.000 115.818 0.182 RESID 117 (T): HA 4.390 4.390 4.339 0.051 RESID 117 (T): C 174.400 174.400 174.715 -0.315 RESID 117 (T): CA 62.900 62.900 62.525 0.375 RESID 117 (T): CB 68.800 68.800 68.918 -0.118 RESID 117 (T): H 8.460 8.460 8.634 -0.174 RESID 118 (S): N 116.400 116.400 118.273 -1.873 RESID 118 (S): HA 4.890 4.890 4.661 0.229 RESID 118 (S): C 174.700 174.700 174.115 0.585 RESID 118 (S): CA 55.400 55.400 57.102 -1.702 RESID 118 (S): CB 63.000 63.000 64.337 -1.337 RESID 118 (S): H 7.730 7.730 7.638 0.092 RESID 119 (E): N 130.300 130.300 127.428 2.872 RESID 119 (E): HA 3.940 3.940 3.920 0.020 RESID 119 (E): C 178.400 178.400 178.367 0.033 RESID 119 (E): CA 59.900 59.900 60.144 -0.244 RESID 119 (E): CB 29.700 29.700 29.457 0.243 RESID 119 (E): H 9.000 9.000 9.147 -0.147 RESID 120 (Q): N 117.300 117.300 117.895 -0.595 RESID 120 (Q): HA 4.120 4.120 4.020 0.100 RESID 120 (Q): C 177.900 177.900 177.923 -0.023 RESID 120 (Q): CA 58.400 58.400 58.752 -0.352 RESID 120 (Q): CB 28.000 28.000 28.003 -0.003 RESID 120 (Q): H 8.410 8.410 8.529 -0.119 RESID 121 (M): N 118.300 118.300 119.885 -1.585 RESID 121 (M): HA 4.240 4.240 4.250 -0.010 RESID 121 (M): C 176.400 176.400 178.343 -1.943 RESID 121 (M): CA 57.300 57.300 58.505 -1.204 RESID 121 (M): CB 32.400 32.400 32.236 0.164 RESID 121 (M): H 7.640 7.640 8.106 -0.466 RESID 122 (L): N 118.700 118.700 119.091 -0.391 RESID 122 (L): HA 3.630 3.630 3.776 -0.146 RESID 122 (L): C 177.100 177.100 179.194 -2.094 RESID 122 (L): CA 58.300 58.300 57.601 0.699 RESID 122 (L): CB 41.900 41.900 41.517 0.383 RESID 122 (L): H 7.470 7.470 7.672 -0.202 RESID 123 (V): N 114.600 114.600 118.467 -3.867 RESID 123 (V): HA 3.360 3.360 3.489 -0.129 RESID 123 (V): C 176.700 176.700 177.892 -1.192 RESID 123 (V): CA 66.600 66.600 66.090 0.510 RESID 123 (V): CB 31.800 31.800 30.816 0.984 RESID 123 (V): H 7.040 7.040 7.492 -0.452 RESID 124 (E): N 116.700 116.700 120.655 -3.955 RESID 124 (E): HA 3.900 3.900 3.753 0.147 RESID 124 (E): C 180.700 180.700 179.030 1.670 RESID 124 (E): CA 59.300 59.300 59.870 -0.570 RESID 124 (E): CB 29.900 29.900 29.720 0.180 RESID 124 (E): H 7.200 7.200 8.126 -0.926 RESID 125 (V): N 114.700 114.700 113.928 0.772 RESID 125 (V): HA 3.930 3.930 3.620 0.310 RESID 125 (V): C 177.900 177.900 177.630 0.270 RESID 125 (V): CA 63.800 63.800 65.185 -1.385 RESID 125 (V): CB 30.400 30.400 30.944 -0.544 RESID 125 (V): H 8.620 8.620 7.992 0.628 RESID 126 (G): N 112.200 112.200 108.188 4.012 RESID 126 (G): C 174.800 174.800 176.138 -1.338 RESID 126 (G): CA 47.200 47.200 46.564 0.636 RESID 126 (G): H 7.750 7.750 7.497 0.253 RESID 127 (V): N 119.100 119.100 122.445 -3.345 RESID 127 (V): HA 3.510 3.510 3.847 -0.337 RESID 127 (V): C 179.100 179.100 177.839 1.261 RESID 127 (V): CA 67.400 67.400 65.804 1.596 RESID 127 (V): CB 32.500 32.500 31.610 0.890 RESID 127 (V): H 7.680 7.680 7.623 0.057 RESID 128 (G): N 106.300 106.300 108.101 -1.801 RESID 128 (G): C 177.900 177.900 175.934 1.966 RESID 128 (G): CA 47.300 47.300 47.172 0.128 RESID 128 (G): H 8.210 8.210 7.930 0.280 RESID 129 (W): N 122.500 122.500 121.966 0.534 RESID 129 (W): HA 4.890 4.890 4.280 0.610 RESID 129 (W): C 179.100 179.100 178.979 0.121 RESID 129 (W): CA 59.800 59.800 59.417 0.383 RESID 129 (W): CB 30.100 30.100 29.327 0.773 RESID 129 (W): H 8.880 8.880 8.030 0.850 RESID 130 (E): N 119.000 119.000 118.258 0.742 RESID 130 (E): HA 4.020 4.020 4.061 -0.041 RESID 130 (E): C 179.300 179.300 179.267 0.033 RESID 130 (E): CA 62.900 62.900 59.486 3.414 RESID 130 (E): CB 30.600 30.600 29.230 1.370 RESID 130 (E): H 8.210 8.210 7.820 0.390 RESID 131 (M): N 117.100 117.100 118.338 -1.238 RESID 131 (M): HA 4.330 4.330 3.855 0.475 RESID 131 (M): C 178.500 178.500 178.200 0.300 RESID 131 (M): CA 57.700 57.700 58.997 -1.297 RESID 131 (M): CB 30.600 30.600 32.424 -1.824 RESID 131 (M): H 8.210 8.210 7.793 0.417 RESID 132 (A): N 121.400 121.400 122.173 -0.773 RESID 132 (A): HA 4.720 4.720 4.704 0.016 RESID 132 (A): C 180.900 180.900 180.119 0.781 RESID 132 (A): CA 55.700 55.700 55.054 0.646 RESID 132 (A): CB 18.200 18.200 18.988 -0.788 RESID 132 (A): H 7.910 7.910 8.200 -0.290 RESID 133 (L): N 117.200 117.200 118.888 -1.688 RESID 133 (L): HA 4.150 4.150 4.459 -0.309 RESID 133 (L): C 180.300 180.300 178.823 1.477 RESID 133 (L): CA 57.300 57.300 57.014 0.286 RESID 133 (L): CB 40.600 40.600 41.430 -0.830 RESID 133 (L): H 9.190 9.190 8.199 0.991 RESID 134 (D): N 122.600 122.600 120.992 1.608 RESID 134 (D): HA 4.580 4.580 4.431 0.149 RESID 134 (D): C 179.900 179.900 178.434 1.466 RESID 134 (D): CA 57.800 57.800 57.360 0.440 RESID 134 (D): CB 39.800 39.800 40.867 -1.067 RESID 134 (D): H 7.930 7.930 7.839 0.091 RESID 135 (F): N 119.300 119.300 119.008 0.292 RESID 135 (F): HA 4.580 4.580 4.500 0.080 RESID 135 (F): C 178.000 178.000 178.136 -0.136 RESID 135 (F): CA 61.700 61.700 60.103 1.597 RESID 135 (F): CB 39.400 39.400 38.697 0.704 RESID 135 (F): H 7.690 7.690 8.383 -0.693 RESID 136 (L): N 124.400 124.400 120.404 3.996 RESID 136 (L): HA 3.200 3.200 4.293 -1.093 RESID 136 (L): C 178.800 178.800 178.967 -0.167 RESID 136 (L): CA 58.400 58.400 57.270 1.130 RESID 136 (L): CB 38.800 38.800 41.048 -2.248 RESID 136 (L): H 7.930 7.930 8.348 -0.418 RESID 137 (G): N 104.200 104.200 107.541 -3.341 RESID 137 (G): C 176.100 176.100 176.227 -0.127 RESID 137 (G): CA 47.900 47.900 47.131 0.769 RESID 137 (G): H 8.340 8.340 7.576 0.764 RESID 138 (M): N 119.300 119.300 120.917 -1.617 RESID 138 (M): HA 4.090 4.090 4.230 -0.140 RESID 138 (M): C 177.700 177.700 178.208 -0.508 RESID 138 (M): CA 59.400 59.400 58.732 0.668 RESID 138 (M): CB 34.500 34.500 32.644 1.857 RESID 138 (M): H 7.550 7.550 8.115 -0.565 RESID 139 (F): N 120.400 120.400 121.436 -1.036 RESID 139 (F): HA 4.380 4.380 4.596 -0.216 RESID 139 (F): C 179.100 179.100 177.959 1.141 RESID 139 (F): CA 60.800 60.800 60.700 0.100 RESID 139 (F): CB 39.200 39.200 39.129 0.071 RESID 139 (F): H 8.600 8.600 8.339 0.261 RESID 140 (I): N 121.300 121.300 117.318 3.982 RESID 140 (I): HA 3.420 3.420 3.485 -0.065 RESID 140 (I): C 177.500 177.500 176.742 0.758 RESID 140 (I): CA 63.100 63.100 62.712 0.388 RESID 140 (I): CB 37.100 37.100 38.393 -1.293 RESID 140 (I): H 8.780 8.780 7.726 1.054 RESID 141 (R): N 116.500 116.500 118.142 -1.642 RESID 141 (R): HA 4.220 4.220 4.161 0.059 RESID 141 (R): C 176.700 176.700 176.499 0.201 RESID 141 (R): CA 57.500 57.500 57.616 -0.116 RESID 141 (R): CB 31.500 31.500 31.375 0.125 RESID 141 (R): H 7.730 7.730 7.707 0.023 RESID 142 (G): N 106.800 106.800 105.971 0.829 RESID 142 (G): C 174.900 174.900 173.769 1.131 RESID 142 (G): CA 45.700 45.700 45.449 0.251 RESID 142 (G): H 7.570 7.570 7.747 -0.177 RESID 143 (D): N 119.400 119.400 121.171 -1.771 RESID 143 (D): HA 4.780 4.780 4.741 0.039 RESID 143 (D): C 175.400 175.400 176.633 -1.233 RESID 143 (D): CA 54.200 54.200 53.544 0.656 RESID 143 (D): CB 42.100 42.100 42.268 -0.168 RESID 143 (D): H 8.290 8.290 8.145 0.145 RESID 144 (L): N 121.300 121.300 119.139 2.161 RESID 144 (L): HA 4.810 4.810 4.261 0.549 RESID 144 (L): CA 52.800 52.800 54.760 -1.960 RESID 144 (L): CB 42.500 42.500 41.439 1.061 RESID 144 (L): H 8.010 8.010 8.681 -0.671 RESID 145 (P): HA 4.480 4.480 4.549 -0.069 RESID 145 (P): C 177.600 177.600 176.544 1.056 RESID 145 (P): CA 63.500 63.500 63.234 0.266 RESID 145 (P): CB 32.200 32.200 32.616 -0.416 RESID 146 (G): N 108.900 108.900 107.340 1.560 RESID 146 (G): C 174.300 174.300 172.776 1.524 RESID 146 (G): CA 45.100 45.100 44.442 0.658 RESID 146 (G): H 8.530 8.530 7.627 0.903 RESID 147 (G): N 108.800 108.800 106.556 2.244 RESID 147 (G): CA 44.500 44.500 45.574 -1.073 RESID 147 (G): H 8.080 8.080 8.106 -0.026 RESID 148 (P): HA 4.440 4.440 4.320 0.120 RESID 148 (P): C 176.800 176.800 176.681 0.119 RESID 148 (P): CA 63.000 63.000 63.922 -0.922 RESID 148 (P): CB 32.100 32.100 32.045 0.055 RESID 149 (V): N 121.400 121.400 116.592 4.808 RESID 149 (V): HA 4.390 4.390 4.564 -0.174 RESID 149 (V): CA 59.800 59.800 58.350 1.450 RESID 149 (V): CB 32.600 32.600 32.922 -0.322 RESID 149 (V): H 8.220 8.220 7.477 0.743 RESID 150 (P): HA 4.380 4.380 4.349 0.031 RESID 150 (P): C 177.200 177.200 176.779 0.421 RESID 150 (P): CA 63.300 63.300 64.884 -1.584 RESID 150 (P): CB 32.100 32.100 32.448 -0.348 RESID 151 (E): N 120.700 120.700 116.016 4.684 RESID 151 (E): HA 4.170 4.170 4.378 -0.208 RESID 151 (E): CA 57.400 57.400 56.313 1.087 RESID 151 (E): CB 29.900 29.900 31.754 -1.854 RESID 151 (E): H 8.620 8.620 8.134 0.486 RESID 152 (D): N 119.900 119.900 119.831 0.069 RESID 152 (D): HA 4.570 4.570 4.308 0.262 RESID 152 (D): C 176.000 176.000 174.744 1.256 RESID 152 (D): CA 54.200 54.200 54.666 -0.466 RESID 152 (D): CB 41.000 41.000 40.034 0.966 RESID 152 (D): H 8.250 8.250 8.229 0.021 RESID 153 (A): N 124.000 124.000 124.343 -0.343 RESID 153 (A): HA 4.270 4.270 4.450 -0.180 RESID 153 (A): C 177.400 177.400 176.324 1.076 RESID 153 (A): CA 52.700 52.700 52.231 0.469 RESID 153 (A): CB 19.200 19.200 19.969 -0.769 RESID 153 (A): H 8.040 8.040 7.869 0.171 RESID 154 (A): N 122.600 122.600 122.395 0.205 RESID 154 (A): HA 4.260 4.260 4.155 0.105 RESID 154 (A): C 177.900 177.900 176.374 1.526 RESID 154 (A): CA 52.600 52.600 52.971 -0.371 RESID 154 (A): CB 19.300 19.300 17.630 1.670 RESID 154 (A): H 8.190 8.190 8.139 0.051 RESID 155 (E): N 119.400 119.400 120.069 -0.669 RESID 155 (E): HA 4.220 4.220 4.625 -0.405 RESID 155 (E): C 176.200 176.200 175.144 1.056 RESID 155 (E): CA 56.500 56.500 55.272 1.228 RESID 155 (E): CB 30.300 30.300 30.396 -0.097 RESID 155 (E): H 8.190 8.190 8.376 -0.186 RESID 156 (E): N 121.000 121.000 122.348 -1.348 RESID 156 (E): HA 4.240 4.240 4.369 -0.129 RESID 156 (E): C 175.800 175.800 177.818 -2.018 RESID 156 (E): CA 56.300 56.300 57.303 -1.003 RESID 156 (E): CB 30.300 30.300 29.700 0.600 RESID 156 (E): H 8.230 8.230 8.879 -0.649 RESID 157 (F): N 121.400 121.400 121.087 0.313 RESID 157 (F): HA 4.590 4.590 4.401 0.189 RESID 157 (F): C 175.100 175.100 175.248 -0.148 RESID 157 (F): CA 57.700 57.700 59.544 -1.844 RESID 157 (F): CB 39.900 39.900 39.701 0.199 RESID 157 (F): H 8.240 8.240 8.055 0.185 RESID 158 (E): N 124.400 124.400 115.968 8.432 RESID 158 (E): HA 4.600 4.600 4.519 0.081 RESID 158 (E): CA 53.700 53.700 53.748 -0.048 RESID 158 (E): CB 30.400 30.400 29.988 0.412 RESID 158 (E): H 8.130 8.130 7.976 0.154 RESID 159 (P): HA 4.460 4.460 4.277 0.183 RESID 159 (P): C 176.200 176.200 176.428 -0.228 RESID 159 (P): CA 62.800 62.800 63.589 -0.789 RESID 159 (P): CB 32.300 32.300 32.128 0.172 RESID 160 (S): N 118.600 118.600 111.086 7.514 RESID 160 (S): HA 4.780 4.780 4.676 0.104 RESID 160 (S): CA 56.200 56.200 56.018 0.182 RESID 160 (S): CB 63.200 63.200 65.027 -1.827 RESID 160 (S): H 8.290 8.290 7.674 0.616 RESID 161 (P): HA 4.350 4.350 4.232 0.118 RESID 161 (P): C 179.400 179.400 178.196 1.204 RESID 161 (P): CA 65.500 65.500 65.579 -0.079 RESID 161 (P): CB 31.700 31.700 31.916 -0.215 RESID 162 (E): N 118.300 118.300 117.850 0.450 RESID 162 (E): HA 4.160 4.160 4.160 -0.000 RESID 162 (E): C 178.300 178.300 179.093 -0.793 RESID 162 (E): CA 59.300 59.300 59.630 -0.330 RESID 162 (E): CB 29.400 29.400 28.863 0.537 RESID 162 (E): H 8.540 8.540 8.951 -0.411 RESID 163 (M): N 119.400 119.400 118.879 0.521 RESID 163 (M): HA 4.260 4.260 4.291 -0.031 RESID 163 (M): C 179.200 179.200 178.867 0.333 RESID 163 (M): CA 58.200 58.200 57.996 0.204 RESID 163 (M): CB 32.500 32.500 31.982 0.518 RESID 163 (M): H 7.830 7.830 7.598 0.232 RESID 164 (M): N 119.300 119.300 118.575 0.725 RESID 164 (M): HA 4.260 4.260 4.075 0.185 RESID 164 (M): C 178.600 178.600 178.401 0.199 RESID 164 (M): CA 58.200 58.200 59.314 -1.114 RESID 164 (M): CB 31.900 31.900 32.256 -0.356 RESID 164 (M): H 8.320 8.320 8.497 -0.177 RESID 165 (R): N 121.200 121.200 120.182 1.018 RESID 165 (R): HA 4.160 4.160 4.082 0.078 RESID 165 (R): C 178.800 178.800 178.510 0.290 RESID 165 (R): CA 59.400 59.400 58.791 0.609 RESID 165 (R): CB 29.900 29.900 29.434 0.466 RESID 165 (R): H 8.020 8.020 7.890 0.130 RESID 166 (I): N 120.500 120.500 119.649 0.851 RESID 166 (I): HA 3.920 3.920 3.647 0.273 RESID 166 (I): C 178.500 178.500 177.862 0.638 RESID 166 (I): CA 64.500 64.500 65.454 -0.953 RESID 166 (I): CB 37.900 37.900 37.570 0.330 RESID 166 (I): H 8.110 8.110 8.139 -0.029 RESID 167 (S): N 116.300 116.300 114.453 1.847 RESID 167 (S): HA 4.240 4.240 4.161 0.079 RESID 167 (S): C 177.300 177.300 176.940 0.360 RESID 167 (S): CA 62.500 62.500 61.666 0.834 RESID 167 (S): CB 62.800 62.800 63.031 -0.231 RESID 167 (S): H 8.290 8.290 7.981 0.309 RESID 168 (Q): N 123.300 123.300 120.640 2.660 RESID 168 (Q): HA 4.110 4.110 4.071 0.039 RESID 168 (Q): C 178.600 178.600 178.404 0.196 RESID 168 (Q): CA 59.200 59.200 58.342 0.858 RESID 168 (Q): CB 28.000 28.000 28.296 -0.296 RESID 168 (Q): H 8.080 8.080 7.679 0.401 RESID 169 (E): N 121.200 121.200 119.962 1.238 RESID 169 (E): HA 4.090 4.090 3.959 0.131 RESID 169 (E): C 180.500 180.500 179.530 0.970 RESID 169 (E): CA 59.500 59.500 59.400 0.100 RESID 169 (E): CB 29.700 29.700 29.241 0.460 RESID 169 (E): H 8.380 8.380 8.465 -0.085 RESID 170 (R): N 120.800 120.800 117.342 3.458 RESID 170 (R): HA 4.010 4.010 4.230 -0.220 RESID 170 (R): C 178.100 178.100 178.991 -0.891 RESID 170 (R): CA 59.900 59.900 57.611 2.289 RESID 170 (R): CB 30.600 30.600 29.757 0.843 RESID 170 (R): H 8.670 8.670 8.138 0.532 RESID 171 (G): N 108.200 108.200 108.647 -0.447 RESID 171 (G): C 176.600 176.600 176.589 0.011 RESID 171 (G): CA 47.800 47.800 47.134 0.666 RESID 171 (G): H 8.550 8.550 8.126 0.424 RESID 172 (E): N 121.900 121.900 121.933 -0.033 RESID 172 (E): HA 4.110 4.110 3.965 0.145 RESID 172 (E): C 179.300 179.300 179.100 0.200 RESID 172 (E): CA 59.300 59.300 59.370 -0.070 RESID 172 (E): CB 29.300 29.300 29.161 0.139 RESID 172 (E): H 8.190 8.190 8.398 -0.208 RESID 173 (A): N 123.500 123.500 121.783 1.717 RESID 173 (A): HA 4.150 4.150 4.041 0.109 RESID 173 (A): C 181.500 181.500 179.816 1.684 RESID 173 (A): CA 55.000 55.000 54.680 0.320 RESID 173 (A): CB 17.100 17.100 18.087 -0.987 RESID 173 (A): H 7.800 7.800 7.625 0.175 RESID 174 (W): N 118.100 118.100 118.894 -0.794 RESID 174 (W): HA 4.540 4.540 4.384 0.156 RESID 174 (W): C 178.500 178.500 178.260 0.240 RESID 174 (W): CA 60.600 60.600 59.550 1.050 RESID 174 (W): CB 30.800 30.800 29.558 1.242 RESID 174 (W): H 8.400 8.400 8.003 0.397 RESID 175 (A): N 121.700 121.700 122.803 -1.103 RESID 175 (A): HA 3.920 3.920 4.189 -0.269 RESID 175 (A): C 179.600 179.600 179.000 0.600 RESID 175 (A): CA 55.600 55.600 55.026 0.574 RESID 175 (A): CB 17.900 17.900 17.978 -0.078 RESID 175 (A): H 8.800 8.800 8.409 0.391 RESID 176 (A): N 119.000 119.000 119.501 -0.501 RESID 176 (A): HA 4.190 4.190 4.054 0.136 RESID 176 (A): C 180.300 180.300 179.077 1.223 RESID 176 (A): CA 54.800 54.800 54.185 0.615 RESID 176 (A): CB 17.900 17.900 18.598 -0.698 RESID 176 (A): H 7.860 7.860 7.855 0.005 RESID 177 (L): N 118.500 118.500 119.084 -0.584 RESID 177 (L): HA 4.210 4.210 4.263 -0.053 RESID 177 (L): C 179.400 179.400 179.109 0.291 RESID 177 (L): CA 57.600 57.600 57.130 0.470 RESID 177 (L): CB 42.700 42.700 42.624 0.076 RESID 177 (L): H 7.460 7.460 7.622 -0.162 RESID 178 (V): N 118.500 118.500 118.864 -0.364 RESID 178 (V): HA 3.660 3.660 3.769 -0.109 RESID 178 (V): C 177.600 177.600 177.342 0.258 RESID 178 (V): CA 66.000 66.000 65.050 0.950 RESID 178 (V): CB 32.400 32.400 32.196 0.204 RESID 178 (V): H 8.640 8.640 8.202 0.438 RESID 179 (H): N 116.000 116.000 116.161 -0.161 RESID 179 (H): HA 4.780 4.780 4.468 0.312 RESID 179 (H): C 175.300 175.300 174.910 0.390 RESID 179 (H): CA 56.200 56.200 57.064 -0.864 RESID 179 (H): CB 28.500 28.500 30.179 -1.679 RESID 179 (H): H 8.150 8.150 7.815 0.335 RESID 180 (S): N 115.000 115.000 115.038 -0.038 RESID 180 (S): HA 4.480 4.480 4.313 0.167 RESID 180 (S): C 175.100 175.100 175.044 0.056 RESID 180 (S): CA 59.500 59.500 58.916 0.584 RESID 180 (S): CB 64.000 64.000 63.076 0.924 RESID 180 (S): H 7.820 7.820 7.881 -0.061 RESID 181 (G): N 111.100 111.100 113.395 -2.295 RESID 181 (G): C 173.400 173.400 174.698 -1.298 RESID 181 (G): CA 45.500 45.500 44.922 0.578 RESID 181 (G): H 8.330 8.330 8.830 -0.500 N HA C CA CB H RESID 3 (S): -3.815 0.332 -0.259 -1.384 1.557 -0.456 RESID 4 (G): -0.481 ----- 0.769 0.136 ----- 0.008 RESID 5 (Q): 2.274 -0.066 1.032 1.125 -0.092 0.542 RESID 6 (A): 0.984 -0.131 1.204 0.651 0.955 0.333 RESID 7 (T): -2.033 -0.558 -0.417 1.428 1.315 0.268 RESID 8 (E): -0.029 0.188 -1.097 -0.610 0.643 0.232 RESID 9 (R): -1.688 -0.231 -0.476 -0.497 -0.866 -0.513 RESID 10 (A): -0.367 -0.108 -1.176 -0.683 1.585 0.803 RESID 11 (L): -1.119 0.348 1.659 -0.612 -1.415 -0.058 RESID 12 (G): 5.293 ----- 2.364 -0.813 ----- 0.001 RESID 13 (R): 0.696 0.184 0.740 0.600 2.236 -0.308 RESID 14 (R): -3.460 -0.120 -0.902 -0.306 2.208 -0.010 RESID 15 (T): -0.738 0.067 -0.756 0.129 -0.349 0.384 RESID 16 (I): 0.793 0.013 ----- 2.467 -0.866 0.233 RESID 17 (P): ----- -0.074 1.026 1.763 -0.513 ----- RESID 18 (A): -4.262 -0.032 -0.479 0.464 0.007 -0.154 RESID 19 (G): 1.119 ----- 0.002 -0.328 ----- 0.583 RESID 20 (E): 1.656 0.137 0.710 0.701 -0.449 -0.150 RESID 21 (A): 2.373 0.024 1.174 0.585 0.700 0.509 RESID 22 (R): -1.283 0.228 -1.741 0.764 -0.638 -0.121 RESID 23 (S): -3.535 0.166 0.316 -0.585 0.971 -0.059 RESID 24 (I): -5.259 0.367 0.778 -2.056 1.097 -0.332 RESID 25 (I): -5.121 0.253 -0.099 0.931 1.411 0.757 RESID 26 (I): -0.916 -0.091 0.091 -0.182 3.115 0.489 RESID 27 (R): -3.615 0.320 1.345 -0.222 -0.165 0.062 RESID 28 (Q): 0.836 -0.601 -1.085 -0.131 1.599 0.708 RESID 29 (R): -4.435 0.699 0.010 1.330 3.271 0.277 RESID 30 (Y): -4.377 0.169 0.039 -0.743 2.993 0.182 RESID 31 (D): 3.255 0.403 -0.290 -0.312 0.076 0.311 RESID 32 (A): 0.508 -0.028 ----- 0.377 -0.390 0.148 RESID 33 (P): ----- 0.196 0.617 -0.630 0.294 ----- RESID 34 (V): 3.559 0.268 -0.541 -0.298 0.292 -0.093 RESID 35 (D): -3.050 -0.071 0.515 -0.657 0.332 -0.171 RESID 36 (E): -0.480 0.161 0.297 -0.510 0.300 -0.757 RESID 37 (V): 2.140 -0.117 -0.614 0.644 -0.231 0.063 RESID 38 (W): -1.655 -0.180 2.809 0.450 -0.640 1.279 RESID 39 (S): 0.953 -0.102 -1.363 1.259 0.061 0.173 RESID 40 (A): -3.121 -0.176 -3.334 -0.087 0.361 -0.450 RESID 41 (C): -5.401 -0.165 -3.999 -0.257 2.488 -0.893 RESID 42 (T): -11.363 0.100 -1.149 -0.203 2.320 -0.570 RESID 43 (D): -1.294 0.177 ----- -1.078 -1.311 0.049 RESID 44 (P): ----- -0.273 -2.120 0.861 0.413 ----- RESID 45 (N): -3.558 0.006 -0.332 -0.657 0.440 0.010 RESID 46 (R): -0.717 -0.098 -0.590 0.224 0.698 0.205 RESID 47 (I): -0.523 -0.046 0.887 -0.380 1.528 0.573 RESID 48 (N): -4.946 -0.615 -1.108 -0.782 0.158 -0.505 RESID 49 (R): -3.693 0.217 -3.294 -2.566 0.523 -0.721 RESID 50 (W): -5.073 0.150 -3.687 -1.903 1.963 -0.570 RESID 51 (F): 7.583 -0.077 -1.427 -1.070 -4.211 0.661 RESID 52 (I): 5.554 -0.199 -2.554 -0.850 3.524 -1.244 RESID 53 (E): -3.117 -0.500 ----- 1.048 2.686 -0.135 RESID 54 (P): ----- 0.483 -0.633 -0.735 -0.499 ----- RESID 55 (K): -3.636 0.306 -0.891 -0.638 1.626 0.065 RESID 56 (G): 0.046 ----- -2.744 0.636 ----- 0.792 RESID 57 (D): 1.720 0.369 -1.835 -2.754 -0.574 -0.718 RESID 58 (L): 8.089 0.227 -2.539 -1.540 -2.019 0.701 RESID 59 (R): 4.030 0.035 ----- 1.097 0.292 0.529 RESID 60 (E): 0.808 -0.122 0.131 1.991 0.942 0.246 RESID 61 (G): 1.814 ----- 0.561 0.944 ----- 0.298 RESID 62 (G): 0.352 ----- 1.969 -0.662 ----- 0.826 RESID 63 (N): 2.374 0.526 -2.261 0.987 -0.030 0.604 RESID 64 (F): -2.245 -0.286 -0.549 1.185 1.669 0.730 RESID 65 (A): 0.984 0.019 -0.539 0.727 1.567 0.469 RESID 66 (L): -2.665 0.310 -2.208 -5.043 0.121 -0.229 RESID 67 (Q): 11.969 -0.268 1.277 1.328 -0.222 1.183 RESID 68 (G): 6.150 ----- -0.057 0.909 ----- 0.498 RESID 69 (N): 7.491 -0.122 0.188 -0.782 2.661 0.474 RESID 70 (A): 7.088 -0.412 -0.440 1.766 -2.183 1.233 RESID 71 (S): -1.521 -0.032 -2.017 0.038 2.405 0.075 RESID 72 (G): -5.034 ----- 0.354 1.256 ----- -0.427 RESID 73 (D): -1.465 0.447 1.715 -0.453 -0.823 0.683 RESID 74 (I): -3.641 0.122 -0.058 0.391 -0.886 -0.124 RESID 75 (L): 2.171 -0.060 0.635 0.200 -0.917 0.021 RESID 76 (R): 0.948 -0.083 0.879 -0.351 -1.182 -0.037 RESID 77 (C): 8.605 0.123 -2.104 -2.448 3.409 1.398 RESID 78 (E): 3.600 0.151 ----- -0.753 0.321 0.355 RESID 79 (P): ----- -0.682 ----- -0.598 0.229 ----- RESID 80 (P): ----- -0.682 -4.854 2.262 -1.593 ----- RESID 81 (R): -5.903 0.609 0.841 -0.212 2.866 -0.038 RESID 82 (R): 7.619 0.268 -1.426 1.380 -0.108 -0.336 RESID 83 (L): 8.224 0.353 -0.352 -1.086 1.179 0.050 RESID 84 (T): -0.009 0.189 0.253 0.751 0.551 1.049 RESID 85 (I): -1.329 0.812 0.675 0.574 -0.798 0.753 RESID 86 (S): 0.961 0.369 -2.293 -0.509 0.751 0.816 RESID 87 (W): -0.930 0.054 1.996 0.235 -0.181 -0.868 RESID 88 (V): 2.766 0.270 0.741 -0.042 1.565 1.669 RESID 89 (Y): 0.705 -0.305 -1.389 1.564 0.497 1.502 RESID 90 (E): -0.123 -0.313 -0.676 0.651 -0.246 -1.359 RESID 91 (G): 1.162 ----- -0.344 -0.467 ----- 0.115 RESID 92 (K): -0.391 0.051 ----- -0.577 -0.755 0.445 RESID 93 (P): ----- 0.096 0.523 0.092 -1.045 ----- RESID 94 (D): 4.664 -0.037 0.351 1.915 -0.330 0.374 RESID 95 (S): -2.239 0.641 0.587 0.219 0.042 0.793 RESID 96 (E): 3.138 0.230 -2.954 2.081 3.555 0.284 RESID 97 (V): 1.248 0.135 -1.218 -1.012 0.574 0.390 RESID 98 (E): 0.088 0.520 -2.060 -0.485 1.804 0.581 RESID 99 (L): 0.441 0.281 0.551 -0.963 2.040 0.730 RESID 100 (R): -3.205 0.506 0.715 -0.053 1.480 0.768 RESID 101 (L): -6.454 0.068 0.908 -1.336 1.768 0.341 RESID 102 (S): -5.129 -0.026 0.072 -0.338 -0.285 0.127 RESID 103 (E): 1.943 -0.114 0.979 2.129 -0.911 0.682 RESID 104 (E): -0.405 -0.200 -0.927 -0.139 -0.593 -0.246 RESID 105 (G): 1.702 ----- 0.100 -0.195 ----- 0.183 RESID 106 (D): 1.335 -0.007 -0.754 0.791 -0.881 0.306 RESID 107 (G): 2.180 ----- 1.504 0.249 ----- 0.148 RESID 108 (T): 5.261 -0.109 -0.019 1.246 0.779 0.426 RESID 109 (L): -0.282 -0.315 -1.216 0.399 -0.984 1.014 RESID 110 (L): 2.523 -0.050 -0.714 1.146 1.735 0.460 RESID 111 (E): -1.297 0.851 -1.269 -0.668 2.299 0.168 RESID 112 (L): -1.751 0.134 -0.999 -0.437 1.197 0.163 RESID 113 (E): -0.476 0.661 -0.925 -1.769 2.553 0.756 RESID 114 (H): 1.476 0.503 0.805 0.022 2.539 0.410 RESID 115 (A): -2.398 -0.323 -0.324 -0.296 1.199 0.684 RESID 116 (T): -1.996 0.219 -2.728 -1.259 -1.861 0.100 RESID 117 (T): 0.182 0.051 -0.315 0.375 -0.118 -0.174 RESID 118 (S): -1.873 0.229 0.585 -1.702 -1.337 0.092 RESID 119 (E): 2.872 0.020 0.033 -0.244 0.243 -0.147 RESID 120 (Q): -0.595 0.100 -0.023 -0.352 -0.003 -0.119 RESID 121 (M): -1.585 -0.010 -1.943 -1.204 0.164 -0.466 RESID 122 (L): -0.391 -0.146 -2.094 0.699 0.383 -0.202 RESID 123 (V): -3.867 -0.129 -1.192 0.510 0.984 -0.452 RESID 124 (E): -3.955 0.147 1.670 -0.570 0.180 -0.926 RESID 125 (V): 0.772 0.310 0.270 -1.385 -0.544 0.628 RESID 126 (G): 4.012 ----- -1.338 0.636 ----- 0.253 RESID 127 (V): -3.345 -0.337 1.261 1.596 0.890 0.057 RESID 128 (G): -1.801 ----- 1.966 0.128 ----- 0.280 RESID 129 (W): 0.534 0.610 0.121 0.383 0.773 0.850 RESID 130 (E): 0.742 -0.041 0.033 3.414 1.370 0.390 RESID 131 (M): -1.238 0.475 0.300 -1.297 -1.824 0.417 RESID 132 (A): -0.773 0.016 0.781 0.646 -0.788 -0.290 RESID 133 (L): -1.688 -0.309 1.477 0.286 -0.830 0.991 RESID 134 (D): 1.608 0.149 1.466 0.440 -1.067 0.091 RESID 135 (F): 0.292 0.080 -0.136 1.597 0.704 -0.693 RESID 136 (L): 3.996 -1.093 -0.167 1.130 -2.248 -0.418 RESID 137 (G): -3.341 ----- -0.127 0.769 ----- 0.764 RESID 138 (M): -1.617 -0.140 -0.508 0.668 1.857 -0.565 RESID 139 (F): -1.036 -0.216 1.141 0.100 0.071 0.261 RESID 140 (I): 3.982 -0.065 0.758 0.388 -1.293 1.054 RESID 141 (R): -1.642 0.059 0.201 -0.116 0.125 0.023 RESID 142 (G): 0.829 ----- 1.131 0.251 ----- -0.177 RESID 143 (D): -1.771 0.039 -1.233 0.656 -0.168 0.145 RESID 144 (L): 2.161 0.549 ----- -1.960 1.061 -0.671 RESID 145 (P): ----- -0.069 1.056 0.266 -0.416 ----- RESID 146 (G): 1.560 ----- 1.524 0.658 ----- 0.903 RESID 147 (G): 2.244 ----- ----- -1.073 ----- -0.026 RESID 148 (P): ----- 0.120 0.119 -0.922 0.055 ----- RESID 149 (V): 4.808 -0.174 ----- 1.450 -0.322 0.743 RESID 150 (P): ----- 0.031 0.421 -1.584 -0.348 ----- RESID 151 (E): 4.684 -0.208 ----- 1.087 -1.854 0.486 RESID 152 (D): 0.069 0.262 1.256 -0.466 0.966 0.021 RESID 153 (A): -0.343 -0.180 1.076 0.469 -0.769 0.171 RESID 154 (A): 0.205 0.105 1.526 -0.371 1.670 0.051 RESID 155 (E): -0.669 -0.405 1.056 1.228 -0.097 -0.186 RESID 156 (E): -1.348 -0.129 -2.018 -1.003 0.600 -0.649 RESID 157 (F): 0.313 0.189 -0.148 -1.844 0.199 0.185 RESID 158 (E): 8.432 0.081 ----- -0.048 0.412 0.154 RESID 159 (P): ----- 0.183 -0.228 -0.789 0.172 ----- RESID 160 (S): 7.514 0.104 ----- 0.182 -1.827 0.616 RESID 161 (P): ----- 0.118 1.204 -0.079 -0.215 ----- RESID 162 (E): 0.450 -0.000 -0.793 -0.330 0.537 -0.411 RESID 163 (M): 0.521 -0.031 0.333 0.204 0.518 0.232 RESID 164 (M): 0.725 0.185 0.199 -1.114 -0.356 -0.177 RESID 165 (R): 1.018 0.078 0.290 0.609 0.466 0.130 RESID 166 (I): 0.851 0.273 0.638 -0.953 0.330 -0.029 RESID 167 (S): 1.847 0.079 0.360 0.834 -0.231 0.309 RESID 168 (Q): 2.660 0.039 0.196 0.858 -0.296 0.401 RESID 169 (E): 1.238 0.131 0.970 0.100 0.460 -0.085 RESID 170 (R): 3.458 -0.220 -0.891 2.289 0.843 0.532 RESID 171 (G): -0.447 ----- 0.011 0.666 ----- 0.424 RESID 172 (E): -0.033 0.145 0.200 -0.070 0.139 -0.208 RESID 173 (A): 1.717 0.109 1.684 0.320 -0.987 0.175 RESID 174 (W): -0.794 0.156 0.240 1.050 1.242 0.397 RESID 175 (A): -1.103 -0.269 0.600 0.574 -0.078 0.391 RESID 176 (A): -0.501 0.136 1.223 0.615 -0.698 0.005 RESID 177 (L): -0.584 -0.053 0.291 0.470 0.076 -0.162 RESID 178 (V): -0.364 -0.109 0.258 0.950 0.204 0.438 RESID 179 (H): -0.161 0.312 0.390 -0.864 -1.679 0.335 RESID 180 (S): -0.038 0.167 0.056 0.584 0.924 -0.061 RESID 181 (G): -2.295 ----- -1.298 0.578 ----- -0.500 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 168 Average Difference: -0.174 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 199 Average Difference: -0.070 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.309 ppm Count: 166 Average Difference: 0.170 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 180 Average Difference: -0.057 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 161 Average Difference: -0.356 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 168 Average Difference: -0.178 +/- 0.515 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 127.045 -1.445 RESID 2 (A): HA 4.300 4.300 4.455 -0.155 RESID 2 (A): C 177.600 177.600 176.004 1.596 RESID 2 (A): CA 52.600 52.600 52.673 -0.073 RESID 2 (A): CB 19.200 19.200 17.925 1.275 RESID 2 (A): H 8.380 8.380 8.867 -0.487 RESID 3 (S): N 115.000 115.000 116.971 -1.971 RESID 3 (S): HA 4.390 4.390 4.532 -0.142 RESID 3 (S): C 175.100 175.100 175.599 -0.499 RESID 3 (S): CA 58.500 58.500 57.928 0.572 RESID 3 (S): CB 63.800 63.800 63.855 -0.055 RESID 3 (S): H 8.250 8.250 7.968 0.282 RESID 4 (G): N 110.700 110.700 111.719 -1.019 RESID 4 (G): C 174.000 174.000 173.558 0.442 RESID 4 (G): CA 45.400 45.400 44.728 0.672 RESID 4 (G): H 8.390 8.390 8.381 0.009 RESID 5 (Q): N 120.100 120.100 120.099 0.001 RESID 5 (Q): HA 4.310 4.310 4.506 -0.196 RESID 5 (Q): C 175.500 175.500 174.536 0.964 RESID 5 (Q): CA 55.600 55.600 54.558 1.042 RESID 5 (Q): CB 29.700 29.700 27.771 1.929 RESID 5 (Q): H 8.190 8.190 7.719 0.471 RESID 6 (A): N 126.000 126.000 126.619 -0.619 RESID 6 (A): HA 4.360 4.360 4.588 -0.228 RESID 6 (A): C 177.300 177.300 175.216 2.084 RESID 6 (A): CA 52.300 52.300 51.696 0.604 RESID 6 (A): CB 19.200 19.200 21.336 -2.136 RESID 6 (A): H 8.400 8.400 8.074 0.326 RESID 7 (T): N 119.200 119.200 116.470 2.730 RESID 7 (T): HA 4.370 4.370 5.294 -0.924 RESID 7 (T): C 173.600 173.600 174.019 -0.419 RESID 7 (T): CA 63.200 63.200 61.752 1.448 RESID 7 (T): CB 70.600 70.600 69.352 1.248 RESID 7 (T): H 8.180 8.180 8.206 -0.026 RESID 8 (E): N 127.500 127.500 127.873 -0.373 RESID 8 (E): HA 4.540 4.540 4.653 -0.113 RESID 8 (E): C 174.200 174.200 175.585 -1.385 RESID 8 (E): CA 55.100 55.100 55.109 -0.009 RESID 8 (E): CB 31.900 31.900 32.009 -0.109 RESID 8 (E): H 8.810 8.810 8.601 0.209 RESID 9 (R): N 122.100 122.100 124.249 -2.149 RESID 9 (R): HA 5.060 5.060 4.640 0.420 RESID 9 (R): C 175.000 175.000 175.686 -0.686 RESID 9 (R): CA 54.800 54.800 56.353 -1.553 RESID 9 (R): CB 31.600 31.600 31.210 0.390 RESID 9 (R): H 8.070 8.070 8.664 -0.594 RESID 10 (A): N 126.300 126.300 124.429 1.871 RESID 10 (A): HA 4.640 4.640 4.679 -0.039 RESID 10 (A): C 173.800 173.800 174.971 -1.171 RESID 10 (A): CA 51.100 51.100 51.643 -0.543 RESID 10 (A): CB 22.800 22.800 21.997 0.803 RESID 10 (A): H 9.390 9.390 8.647 0.743 RESID 11 (L): N 117.500 117.500 120.052 -2.552 RESID 11 (L): HA 5.790 5.790 5.161 0.629 RESID 11 (L): C 178.100 178.100 175.499 2.601 RESID 11 (L): CA 53.100 53.100 54.262 -1.162 RESID 11 (L): CB 45.400 45.400 46.663 -1.264 RESID 11 (L): H 8.280 8.280 8.386 -0.106 RESID 12 (G): N 113.400 113.400 109.499 3.901 RESID 12 (G): C 174.800 174.800 172.358 2.442 RESID 12 (G): CA 44.500 44.500 45.001 -0.501 RESID 12 (G): H 8.830 8.830 8.991 -0.161 RESID 13 (R): N 119.600 119.600 118.131 1.469 RESID 13 (R): HA 5.040 5.040 4.651 0.389 RESID 13 (R): C 174.900 174.900 173.942 0.958 RESID 13 (R): CA 55.800 55.800 55.430 0.370 RESID 13 (R): CB 33.600 33.600 32.777 0.823 RESID 13 (R): H 8.160 8.160 8.350 -0.190 RESID 14 (R): N 121.900 121.900 119.209 2.691 RESID 14 (R): HA 4.530 4.530 4.464 0.066 RESID 14 (R): C 174.000 174.000 174.201 -0.201 RESID 14 (R): CA 55.200 55.200 56.197 -0.996 RESID 14 (R): CB 34.700 34.700 32.654 2.046 RESID 14 (R): H 8.780 8.780 8.806 -0.026 RESID 15 (T): N 121.700 121.700 123.336 -1.636 RESID 15 (T): HA 4.420 4.420 4.604 -0.184 RESID 15 (T): C 173.700 173.700 174.922 -1.222 RESID 15 (T): CA 63.600 63.600 62.828 0.772 RESID 15 (T): CB 68.600 68.600 68.440 0.160 RESID 15 (T): H 8.800 8.800 8.408 0.392 RESID 16 (I): N 124.200 124.200 124.485 -0.285 RESID 16 (I): HA 4.940 4.940 4.840 0.100 RESID 16 (I): CA 59.300 59.300 57.544 1.756 RESID 16 (I): CB 38.200 38.200 37.225 0.975 RESID 16 (I): H 8.420 8.420 7.959 0.461 RESID 17 (P): HA 4.180 4.180 4.218 -0.038 RESID 17 (P): C 178.100 178.100 176.631 1.469 RESID 17 (P): CA 67.200 67.200 65.477 1.723 RESID 17 (P): CB 30.700 30.700 31.114 -0.414 RESID 18 (A): N 114.800 114.800 118.818 -4.018 RESID 18 (A): HA 4.270 4.270 4.444 -0.174 RESID 18 (A): C 177.000 177.000 177.726 -0.726 RESID 18 (A): CA 53.100 53.100 51.854 1.246 RESID 18 (A): CB 19.500 19.500 19.296 0.204 RESID 18 (A): H 8.060 8.060 8.153 -0.093 RESID 19 (G): N 107.100 107.100 107.683 -0.583 RESID 19 (G): C 171.900 171.900 172.333 -0.433 RESID 19 (G): CA 44.000 44.000 44.329 -0.329 RESID 19 (G): H 8.140 8.140 7.513 0.627 RESID 20 (E): N 120.000 120.000 120.417 -0.417 RESID 20 (E): HA 4.320 4.320 4.180 0.140 RESID 20 (E): C 175.600 175.600 176.177 -0.577 RESID 20 (E): CA 57.300 57.300 56.441 0.860 RESID 20 (E): CB 29.100 29.100 29.312 -0.212 RESID 20 (E): H 8.380 8.380 8.557 -0.177 RESID 21 (A): N 129.500 129.500 127.815 1.685 RESID 21 (A): HA 4.610 4.610 4.417 0.193 RESID 21 (A): C 177.200 177.200 176.068 1.132 RESID 21 (A): CA 51.200 51.200 51.747 -0.547 RESID 21 (A): CB 22.500 22.500 21.065 1.435 RESID 21 (A): H 8.660 8.660 8.014 0.646 RESID 22 (R): N 120.400 120.400 118.664 1.736 RESID 22 (R): HA 4.950 4.950 4.936 0.014 RESID 22 (R): C 173.400 173.400 174.267 -0.867 RESID 22 (R): CA 55.500 55.500 54.068 1.432 RESID 22 (R): CB 32.500 32.500 34.293 -1.793 RESID 22 (R): H 8.090 8.090 8.149 -0.059 RESID 23 (S): N 113.800 113.800 115.825 -2.025 RESID 23 (S): HA 5.560 5.560 5.446 0.114 RESID 23 (S): C 174.500 174.500 174.032 0.468 RESID 23 (S): CA 55.600 55.600 56.369 -0.769 RESID 23 (S): CB 67.300 67.300 66.359 0.941 RESID 23 (S): H 8.080 8.080 8.107 -0.027 RESID 24 (I): N 112.700 112.700 117.120 -4.420 RESID 24 (I): HA 4.950 4.950 4.729 0.221 RESID 24 (I): C 175.400 175.400 174.393 1.007 RESID 24 (I): CA 58.300 58.300 59.975 -1.675 RESID 24 (I): CB 39.900 39.900 39.844 0.056 RESID 24 (I): H 7.980 7.980 8.360 -0.380 RESID 25 (I): N 121.800 121.800 123.873 -2.073 RESID 25 (I): HA 4.960 4.960 4.653 0.307 RESID 25 (I): C 174.800 174.800 174.633 0.167 RESID 25 (I): CA 60.700 60.700 60.017 0.683 RESID 25 (I): CB 41.300 41.300 40.729 0.571 RESID 25 (I): H 8.960 8.960 8.217 0.743 RESID 26 (I): N 127.900 127.900 127.884 0.016 RESID 26 (I): HA 4.770 4.770 4.597 0.173 RESID 26 (I): C 175.000 175.000 174.826 0.174 RESID 26 (I): CA 59.900 59.900 60.398 -0.498 RESID 26 (I): CB 42.100 42.100 38.783 3.317 RESID 26 (I): H 9.210 9.210 8.881 0.329 RESID 27 (R): N 124.100 124.100 127.989 -3.889 RESID 27 (R): HA 5.850 5.850 4.815 1.035 RESID 27 (R): C 176.200 176.200 175.203 0.997 RESID 27 (R): CA 54.100 54.100 55.377 -1.278 RESID 27 (R): CB 32.900 32.900 31.933 0.967 RESID 27 (R): H 8.670 8.670 8.812 -0.142 RESID 28 (Q): N 122.900 122.900 122.109 0.791 RESID 28 (Q): HA 4.710 4.710 5.673 -0.963 RESID 28 (Q): C 173.200 173.200 174.612 -1.412 RESID 28 (Q): CA 54.400 54.400 54.639 -0.239 RESID 28 (Q): CB 35.200 35.200 34.172 1.028 RESID 28 (Q): H 9.310 9.310 9.015 0.295 RESID 29 (R): N 121.400 121.400 123.099 -1.699 RESID 29 (R): HA 5.260 5.260 5.217 0.043 RESID 29 (R): C 175.400 175.400 175.725 -0.325 RESID 29 (R): CA 55.100 55.100 55.027 0.073 RESID 29 (R): CB 32.500 32.500 31.712 0.788 RESID 29 (R): H 8.510 8.510 8.091 0.419 RESID 30 (Y): N 120.000 120.000 124.821 -4.821 RESID 30 (Y): HA 4.600 4.600 4.523 0.077 RESID 30 (Y): C 175.600 175.600 175.954 -0.354 RESID 30 (Y): CA 56.900 56.900 57.627 -0.727 RESID 30 (Y): CB 42.700 42.700 40.069 2.631 RESID 30 (Y): H 9.140 9.140 9.103 0.037 RESID 31 (D): N 126.400 126.400 123.629 2.771 RESID 31 (D): HA 4.880 4.880 4.574 0.306 RESID 31 (D): C 174.500 174.500 174.949 -0.449 RESID 31 (D): CA 53.200 53.200 54.573 -1.373 RESID 31 (D): CB 39.200 39.200 39.659 -0.459 RESID 31 (D): H 9.140 9.140 8.815 0.325 RESID 32 (A): N 123.100 123.100 121.205 1.895 RESID 32 (A): HA 4.690 4.690 4.729 -0.039 RESID 32 (A): CA 50.100 50.100 49.488 0.612 RESID 32 (A): CB 20.200 20.200 20.337 -0.137 RESID 32 (A): H 7.770 7.770 7.552 0.218 RESID 33 (P): HA 4.650 4.650 4.549 0.101 RESID 33 (P): C 178.100 178.100 177.491 0.609 RESID 33 (P): CA 62.000 62.000 62.483 -0.483 RESID 33 (P): CB 33.000 33.000 32.936 0.064 RESID 34 (V): N 123.500 123.500 119.173 4.327 RESID 34 (V): HA 3.960 3.960 3.712 0.248 RESID 34 (V): C 177.500 177.500 177.679 -0.179 RESID 34 (V): CA 66.000 66.000 66.246 -0.245 RESID 34 (V): CB 32.000 32.000 31.402 0.598 RESID 34 (V): H 8.570 8.570 8.653 -0.083 RESID 35 (D): N 116.200 116.200 118.886 -2.686 RESID 35 (D): HA 4.290 4.290 4.267 0.023 RESID 35 (D): C 178.800 178.800 178.244 0.556 RESID 35 (D): CA 57.500 57.500 57.299 0.201 RESID 35 (D): CB 40.400 40.400 39.614 0.786 RESID 35 (D): H 8.520 8.520 8.728 -0.208 RESID 36 (E): N 120.100 120.100 121.514 -1.414 RESID 36 (E): HA 4.260 4.260 4.139 0.121 RESID 36 (E): C 179.000 179.000 178.532 0.468 RESID 36 (E): CA 58.400 58.400 59.224 -0.824 RESID 36 (E): CB 29.700 29.700 29.249 0.451 RESID 36 (E): H 7.360 7.360 8.074 -0.714 RESID 37 (V): N 121.800 121.800 120.059 1.741 RESID 37 (V): HA 3.370 3.370 3.582 -0.212 RESID 37 (V): C 177.100 177.100 177.680 -0.580 RESID 37 (V): CA 66.900 66.900 67.020 -0.120 RESID 37 (V): CB 31.000 31.000 31.274 -0.274 RESID 37 (V): H 7.680 7.680 7.724 -0.044 RESID 38 (W): N 119.800 119.800 120.960 -1.160 RESID 38 (W): HA 3.990 3.990 4.166 -0.176 RESID 38 (W): C 180.700 180.700 178.476 2.224 RESID 38 (W): CA 60.900 60.900 60.875 0.025 RESID 38 (W): CB 29.300 29.300 29.169 0.131 RESID 38 (W): H 9.160 9.160 8.282 0.878 RESID 39 (S): N 116.100 116.100 115.764 0.336 RESID 39 (S): HA 4.010 4.010 4.268 -0.258 RESID 39 (S): C 175.700 175.700 176.742 -1.042 RESID 39 (S): CA 62.700 62.700 61.916 0.784 RESID 39 (S): CB 62.700 62.700 62.963 -0.263 RESID 39 (S): H 8.230 8.230 7.999 0.231 RESID 40 (A): N 122.300 122.300 124.130 -1.830 RESID 40 (A): HA 4.020 4.020 4.258 -0.238 RESID 40 (A): C 176.700 176.700 179.219 -2.519 RESID 40 (A): CA 55.200 55.200 55.240 -0.040 RESID 40 (A): CB 18.800 18.800 18.308 0.492 RESID 40 (A): H 7.770 7.770 7.825 -0.055 RESID 41 (C): N 109.400 109.400 114.606 -5.206 RESID 41 (C): HA 4.510 4.510 4.451 0.059 RESID 41 (C): C 172.200 172.200 176.451 -4.251 RESID 41 (C): CA 61.100 61.100 61.780 -0.680 RESID 41 (C): CB 29.800 29.800 26.921 2.879 RESID 41 (C): H 7.080 7.080 7.944 -0.864 RESID 42 (T): N 100.100 100.100 111.234 -11.134 RESID 42 (T): HA 4.240 4.240 4.190 0.050 RESID 42 (T): C 173.500 173.500 174.886 -1.386 RESID 42 (T): CA 62.200 62.200 62.896 -0.696 RESID 42 (T): CB 71.800 71.800 69.789 2.011 RESID 42 (T): H 6.800 6.800 7.534 -0.734 RESID 43 (D): N 123.000 123.000 124.057 -1.057 RESID 43 (D): HA 5.080 5.080 4.806 0.274 RESID 43 (D): CA 50.600 50.600 52.303 -1.703 RESID 43 (D): CB 42.000 42.000 42.594 -0.594 RESID 43 (D): H 8.040 8.040 7.874 0.166 RESID 44 (P): HA 3.960 3.960 4.173 -0.213 RESID 44 (P): C 176.300 176.300 178.261 -1.961 RESID 44 (P): CA 65.900 65.900 65.232 0.668 RESID 44 (P): CB 32.700 32.700 32.072 0.629 RESID 45 (N): N 112.700 112.700 117.204 -4.504 RESID 45 (N): HA 4.520 4.520 4.444 0.076 RESID 45 (N): C 175.900 175.900 177.206 -1.306 RESID 45 (N): CA 55.100 55.100 56.024 -0.924 RESID 45 (N): CB 38.900 38.900 38.909 -0.009 RESID 45 (N): H 8.160 8.160 7.965 0.195 RESID 46 (R): N 117.700 117.700 119.250 -1.550 RESID 46 (R): HA 4.250 4.250 4.092 0.158 RESID 46 (R): C 177.100 177.100 179.449 -2.349 RESID 46 (R): CA 58.400 58.400 58.871 -0.471 RESID 46 (R): CB 31.800 31.800 30.382 1.418 RESID 46 (R): H 7.940 7.940 7.946 -0.006 RESID 47 (I): N 120.100 120.100 121.353 -1.253 RESID 47 (I): HA 3.420 3.420 3.442 -0.022 RESID 47 (I): C 177.400 177.400 177.530 -0.130 RESID 47 (I): CA 64.400 64.400 65.093 -0.693 RESID 47 (I): CB 39.500 39.500 37.607 1.893 RESID 47 (I): H 8.610 8.610 8.166 0.444 RESID 48 (N): N 112.100 112.100 117.811 -5.711 RESID 48 (N): HA 3.780 3.780 4.529 -0.749 RESID 48 (N): C 175.300 175.300 177.474 -2.174 RESID 48 (N): CA 54.400 54.400 55.324 -0.924 RESID 48 (N): CB 38.200 38.200 37.880 0.320 RESID 48 (N): H 7.440 7.440 7.923 -0.483 RESID 49 (R): N 115.600 115.600 118.032 -2.432 RESID 49 (R): HA 4.120 4.120 4.116 0.004 RESID 49 (R): C 174.700 174.700 175.747 -1.047 RESID 49 (R): CA 55.900 55.900 57.427 -1.527 RESID 49 (R): CB 29.900 29.900 29.560 0.340 RESID 49 (R): H 7.370 7.370 7.530 -0.160 RESID 50 (W): N 112.500 112.500 114.195 -1.695 RESID 50 (W): HA 4.860 4.860 4.795 0.065 RESID 50 (W): C 173.400 173.400 173.651 -0.251 RESID 50 (W): CA 55.800 55.800 55.965 -0.165 RESID 50 (W): CB 31.500 31.500 30.960 0.540 RESID 50 (W): H 6.860 6.860 7.656 -0.796 RESID 51 (F): N 126.400 126.400 117.942 8.458 RESID 51 (F): HA 4.690 4.690 4.482 0.208 RESID 51 (F): C 173.000 173.000 173.394 -0.394 RESID 51 (F): CA 55.000 55.000 56.277 -1.277 RESID 51 (F): CB 37.600 37.600 40.581 -2.981 RESID 51 (F): H 7.830 7.830 7.051 0.779 RESID 52 (I): N 126.800 126.800 121.876 4.924 RESID 52 (I): HA 3.760 3.760 3.978 -0.218 RESID 52 (I): C 172.600 172.600 174.868 -2.268 RESID 52 (I): CA 59.900 59.900 60.231 -0.331 RESID 52 (I): CB 41.600 41.600 38.398 3.202 RESID 52 (I): H 6.010 6.010 6.810 -0.800 RESID 53 (E): N 124.400 124.400 126.686 -2.286 RESID 53 (E): HA 3.850 3.850 4.476 -0.626 RESID 53 (E): CA 54.800 54.800 54.421 0.379 RESID 53 (E): CB 31.700 31.700 29.992 1.708 RESID 53 (E): H 8.280 8.280 8.375 -0.095 RESID 54 (P): HA 4.920 4.920 4.821 0.099 RESID 54 (P): C 175.500 175.500 175.718 -0.218 RESID 54 (P): CA 62.000 62.000 61.744 0.256 RESID 54 (P): CB 31.800 31.800 33.758 -1.958 RESID 55 (K): N 120.200 120.200 115.513 4.687 RESID 55 (K): HA 4.780 4.780 4.561 0.219 RESID 55 (K): C 176.000 176.000 174.639 1.361 RESID 55 (K): CA 54.200 54.200 55.188 -0.988 RESID 55 (K): CB 35.300 35.300 35.575 -0.275 RESID 55 (K): H 8.370 8.370 8.472 -0.102 RESID 56 (G): N 109.400 109.400 108.894 0.506 RESID 56 (G): C 171.400 171.400 173.298 -1.898 RESID 56 (G): CA 45.400 45.400 44.931 0.469 RESID 56 (G): H 8.640 8.640 7.915 0.725 RESID 57 (D): N 123.800 123.800 120.691 3.109 RESID 57 (D): HA 4.900 4.900 4.699 0.201 RESID 57 (D): C 175.600 175.600 177.238 -1.638 RESID 57 (D): CA 52.400 52.400 54.391 -1.991 RESID 57 (D): CB 40.700 40.700 41.796 -1.096 RESID 57 (D): H 7.790 7.790 8.545 -0.755 RESID 58 (L): N 122.800 122.800 114.836 7.964 RESID 58 (L): HA 4.270 4.270 4.042 0.228 RESID 58 (L): C 173.700 173.700 176.564 -2.864 RESID 58 (L): CA 54.500 54.500 55.957 -1.457 RESID 58 (L): CB 38.300 38.300 40.348 -2.048 RESID 58 (L): H 8.330 8.330 7.970 0.360 RESID 59 (R): N 121.800 121.800 118.315 3.485 RESID 59 (R): HA 4.710 4.710 4.584 0.126 RESID 59 (R): CA 54.100 54.100 53.589 0.511 RESID 59 (R): CB 31.800 31.800 31.218 0.582 RESID 59 (R): H 8.120 8.120 7.430 0.690 RESID 60 (E): N 122.800 122.800 121.238 1.562 RESID 60 (E): HA 3.870 3.870 4.133 -0.263 RESID 60 (E): C 177.200 177.200 177.169 0.031 RESID 60 (E): CA 60.000 60.000 57.533 2.467 RESID 60 (E): CB 30.200 30.200 28.131 2.069 RESID 60 (E): H 9.130 9.130 8.569 0.561 RESID 61 (G): N 117.100 117.100 113.950 3.150 RESID 61 (G): C 174.900 174.900 174.521 0.379 RESID 61 (G): CA 45.600 45.600 44.760 0.840 RESID 61 (G): H 8.710 8.710 8.298 0.412 RESID 62 (G): N 110.300 110.300 110.039 0.261 RESID 62 (G): C 174.200 174.200 172.558 1.642 RESID 62 (G): CA 43.400 43.400 44.373 -0.973 RESID 62 (G): H 8.760 8.760 7.897 0.863 RESID 63 (N): N 117.800 117.800 116.123 1.677 RESID 63 (N): HA 5.490 5.490 4.850 0.640 RESID 63 (N): C 171.400 171.400 173.714 -2.314 RESID 63 (N): CA 52.900 52.900 51.609 1.291 RESID 63 (N): CB 41.500 41.500 41.023 0.477 RESID 63 (N): H 8.890 8.890 8.342 0.548 RESID 64 (F): N 113.500 113.500 115.689 -2.189 RESID 64 (F): HA 5.500 5.500 5.727 -0.227 RESID 64 (F): C 173.200 173.200 173.850 -0.650 RESID 64 (F): CA 55.900 55.900 55.004 0.896 RESID 64 (F): CB 44.600 44.600 42.911 1.689 RESID 64 (F): H 8.700 8.700 8.022 0.678 RESID 65 (A): N 122.200 122.200 122.375 -0.175 RESID 65 (A): HA 4.350 4.350 4.387 -0.037 RESID 65 (A): C 176.000 176.000 175.619 0.381 RESID 65 (A): CA 52.500 52.500 51.715 0.785 RESID 65 (A): CB 21.800 21.800 20.914 0.886 RESID 65 (A): H 8.690 8.690 8.234 0.456 RESID 66 (L): N 123.800 123.800 123.241 0.559 RESID 66 (L): HA 4.520 4.520 4.136 0.384 RESID 66 (L): C 175.800 175.800 177.061 -1.261 RESID 66 (L): CA 52.500 52.500 54.618 -2.119 RESID 66 (L): CB 42.400 42.400 42.474 -0.074 RESID 66 (L): H 8.350 8.350 8.184 0.166 RESID 67 (Q): N 127.400 127.400 121.032 6.368 RESID 67 (Q): HA 3.900 3.900 4.189 -0.289 RESID 67 (Q): C 176.600 176.600 176.750 -0.150 RESID 67 (Q): CA 57.800 57.800 55.835 1.965 RESID 67 (Q): CB 28.000 28.000 28.604 -0.604 RESID 67 (Q): H 8.590 8.590 7.967 0.623 RESID 68 (G): N 114.800 114.800 115.523 -0.723 RESID 68 (G): C 173.700 173.700 173.720 -0.020 RESID 68 (G): CA 45.700 45.700 45.778 -0.078 RESID 68 (G): H 8.920 8.920 8.808 0.112 RESID 69 (N): N 124.000 124.000 117.742 6.258 RESID 69 (N): HA 4.600 4.600 4.653 -0.053 RESID 69 (N): C 173.300 173.300 172.907 0.393 RESID 69 (N): CA 52.900 52.900 53.510 -0.610 RESID 69 (N): CB 41.600 41.600 39.674 1.926 RESID 69 (N): H 8.360 8.360 8.274 0.086 RESID 70 (A): N 127.200 127.200 119.931 7.269 RESID 70 (A): HA 4.170 4.170 4.337 -0.167 RESID 70 (A): C 174.500 174.500 174.586 -0.086 RESID 70 (A): CA 52.500 52.500 50.865 1.635 RESID 70 (A): CB 18.600 18.600 21.563 -2.963 RESID 70 (A): H 8.930 8.930 7.768 1.162 RESID 71 (S): N 111.000 111.000 113.326 -2.326 RESID 71 (S): HA 4.170 4.170 4.441 -0.271 RESID 71 (S): C 170.900 170.900 172.879 -1.979 RESID 71 (S): CA 56.300 56.300 55.721 0.579 RESID 71 (S): CB 66.600 66.600 65.220 1.380 RESID 71 (S): H 7.980 7.980 8.085 -0.105 RESID 72 (G): N 102.700 102.700 108.661 -5.961 RESID 72 (G): C 171.700 171.700 171.427 0.273 RESID 72 (G): CA 46.200 46.200 44.953 1.248 RESID 72 (G): H 6.940 6.940 8.033 -1.093 RESID 73 (D): N 117.900 117.900 118.578 -0.678 RESID 73 (D): HA 5.430 5.430 4.992 0.438 RESID 73 (D): C 176.100 176.100 175.064 1.036 RESID 73 (D): CA 52.700 52.700 53.851 -1.151 RESID 73 (D): CB 43.600 43.600 45.668 -2.068 RESID 73 (D): H 8.770 8.770 8.000 0.770 RESID 74 (I): N 120.200 120.200 122.216 -2.016 RESID 74 (I): HA 4.530 4.530 4.324 0.206 RESID 74 (I): C 175.600 175.600 176.572 -0.972 RESID 74 (I): CA 61.700 61.700 60.618 1.082 RESID 74 (I): CB 36.700 36.700 36.768 -0.068 RESID 74 (I): H 8.060 8.060 8.375 -0.315 RESID 75 (L): N 130.400 130.400 128.367 2.033 RESID 75 (L): HA 4.330 4.330 4.250 0.080 RESID 75 (L): C 178.100 178.100 177.337 0.763 RESID 75 (L): CA 57.000 57.000 57.151 -0.151 RESID 75 (L): CB 42.000 42.000 42.413 -0.412 RESID 75 (L): H 8.710 8.710 8.259 0.451 RESID 76 (R): N 115.700 115.700 117.835 -2.135 RESID 76 (R): HA 4.840 4.840 4.990 -0.150 RESID 76 (R): C 174.900 174.900 173.869 1.031 RESID 76 (R): CA 54.700 54.700 55.484 -0.784 RESID 76 (R): CB 33.900 33.900 33.033 0.867 RESID 76 (R): H 8.130 8.130 8.120 0.010 RESID 77 (C): N 127.100 127.100 124.634 2.466 RESID 77 (C): HA 5.130 5.130 4.935 0.195 RESID 77 (C): C 171.700 171.700 174.769 -3.069 RESID 77 (C): CA 54.600 54.600 57.079 -2.479 RESID 77 (C): CB 33.000 33.000 28.126 4.874 RESID 77 (C): H 10.630 10.630 9.032 1.598 RESID 78 (E): N 128.200 128.200 126.319 1.881 RESID 78 (E): HA 4.950 4.950 4.902 0.048 RESID 78 (E): CA 52.100 52.100 52.268 -0.168 RESID 78 (E): CB 30.500 30.500 31.726 -1.226 RESID 78 (E): H 9.460 9.460 8.847 0.613 RESID 79 (P): HA 2.780 2.780 3.307 -0.527 RESID 79 (P): CA 60.500 60.500 61.034 -0.534 RESID 79 (P): CB 31.600 31.600 30.950 0.650 RESID 80 (P): HA 2.250 2.250 3.568 -1.318 RESID 80 (P): C 171.400 171.400 176.382 -4.982 RESID 80 (P): CA 63.700 63.700 61.964 1.736 RESID 80 (P): CB 30.500 30.500 32.250 -1.750 RESID 81 (R): N 113.700 113.700 119.883 -6.183 RESID 81 (R): HA 4.700 4.700 4.160 0.540 RESID 81 (R): C 176.500 176.500 175.392 1.108 RESID 81 (R): CA 57.400 57.400 58.653 -1.253 RESID 81 (R): CB 34.200 34.200 31.419 2.781 RESID 81 (R): H 7.640 7.640 7.556 0.083 RESID 82 (R): N 121.000 121.000 113.428 7.572 RESID 82 (R): HA 5.700 5.700 5.371 0.329 RESID 82 (R): C 172.700 172.700 174.531 -1.831 RESID 82 (R): CA 55.900 55.900 54.528 1.372 RESID 82 (R): CB 34.100 34.100 33.269 0.831 RESID 82 (R): H 7.710 7.710 7.864 -0.154 RESID 83 (L): N 130.800 130.800 117.716 13.084 RESID 83 (L): HA 5.250 5.250 5.566 -0.316 RESID 83 (L): C 174.000 174.000 175.386 -1.386 RESID 83 (L): CA 53.700 53.700 53.593 0.107 RESID 83 (L): CB 47.100 47.100 44.831 2.269 RESID 83 (L): H 9.080 9.080 8.955 0.125 RESID 84 (T): N 124.200 124.200 120.101 4.099 RESID 84 (T): HA 5.340 5.340 5.420 -0.080 RESID 84 (T): C 174.100 174.100 174.452 -0.352 RESID 84 (T): CA 62.700 62.700 62.048 0.652 RESID 84 (T): CB 69.600 69.600 70.023 -0.423 RESID 84 (T): H 9.310 9.310 8.737 0.573 RESID 85 (I): N 121.600 121.600 120.926 0.674 RESID 85 (I): HA 5.630 5.630 5.164 0.466 RESID 85 (I): C 175.000 175.000 173.830 1.170 RESID 85 (I): CA 59.300 59.300 58.773 0.527 RESID 85 (I): CB 40.900 40.900 42.498 -1.598 RESID 85 (I): H 9.700 9.700 8.950 0.750 RESID 86 (S): N 117.900 117.900 115.464 2.436 RESID 86 (S): HA 5.270 5.270 5.100 0.170 RESID 86 (S): C 172.200 172.200 173.283 -1.083 RESID 86 (S): CA 57.600 57.600 57.225 0.375 RESID 86 (S): CB 65.700 65.700 65.771 -0.071 RESID 86 (S): H 9.290 9.290 8.879 0.411 RESID 87 (W): N 120.000 120.000 128.107 -8.107 RESID 87 (W): HA 5.130 5.130 5.162 -0.032 RESID 87 (W): C 175.500 175.500 174.389 1.111 RESID 87 (W): CA 57.900 57.900 56.617 1.283 RESID 87 (W): CB 31.500 31.500 31.870 -0.371 RESID 87 (W): H 7.790 7.790 8.546 -0.756 RESID 88 (V): N 132.200 132.200 129.783 2.417 RESID 88 (V): HA 4.460 4.460 4.503 -0.043 RESID 88 (V): C 175.100 175.100 174.571 0.529 RESID 88 (V): CA 62.000 62.000 61.461 0.539 RESID 88 (V): CB 32.500 32.500 31.637 0.863 RESID 88 (V): H 9.620 9.620 8.470 1.150 RESID 89 (Y): N 130.300 130.300 129.008 1.292 RESID 89 (Y): HA 4.440 4.440 4.575 -0.135 RESID 89 (Y): C 173.900 173.900 175.180 -1.280 RESID 89 (Y): CA 56.800 56.800 57.106 -0.306 RESID 89 (Y): CB 42.100 42.100 40.954 1.146 RESID 89 (Y): H 9.670 9.670 8.586 1.084 RESID 90 (E): N 127.100 127.100 123.804 3.296 RESID 90 (E): HA 3.940 3.940 4.040 -0.100 RESID 90 (E): C 176.700 176.700 176.955 -0.255 RESID 90 (E): CA 58.300 58.300 57.973 0.327 RESID 90 (E): CB 29.200 29.200 29.253 -0.053 RESID 90 (E): H 8.080 8.080 8.296 -0.216 RESID 91 (G): N 113.100 113.100 112.317 0.783 RESID 91 (G): C 173.900 173.900 174.059 -0.159 RESID 91 (G): CA 45.200 45.200 45.505 -0.305 RESID 91 (G): H 8.850 8.850 8.745 0.105 RESID 92 (K): N 120.100 120.100 120.013 0.087 RESID 92 (K): HA 4.990 4.990 5.038 -0.048 RESID 92 (K): CA 52.500 52.500 52.918 -0.418 RESID 92 (K): CB 33.200 33.200 34.763 -1.563 RESID 92 (K): H 8.270 8.270 7.844 0.426 RESID 93 (P): HA 4.620 4.620 4.584 0.036 RESID 93 (P): C 176.700 176.700 176.468 0.232 RESID 93 (P): CA 62.400 62.400 62.291 0.109 RESID 93 (P): CB 31.400 31.400 32.349 -0.949 RESID 94 (D): N 124.500 124.500 119.452 5.048 RESID 94 (D): HA 4.860 4.860 4.658 0.202 RESID 94 (D): C 177.100 177.100 175.764 1.336 RESID 94 (D): CA 55.900 55.900 55.108 0.792 RESID 94 (D): CB 40.500 40.500 39.688 0.812 RESID 94 (D): H 8.850 8.850 8.562 0.288 RESID 95 (S): N 118.600 118.600 119.842 -1.242 RESID 95 (S): HA 5.280 5.280 4.463 0.817 RESID 95 (S): C 173.700 173.700 173.556 0.144 RESID 95 (S): CA 57.900 57.900 59.696 -1.796 RESID 95 (S): CB 65.600 65.600 64.303 1.297 RESID 95 (S): H 9.260 9.260 8.317 0.943 RESID 96 (E): N 124.100 124.100 126.621 -2.521 RESID 96 (E): HA 5.180 5.180 4.677 0.503 RESID 96 (E): C 172.400 172.400 175.341 -2.941 RESID 96 (E): CA 57.200 57.200 55.139 2.061 RESID 96 (E): CB 36.100 36.100 31.209 4.891 RESID 96 (E): H 8.620 8.620 8.345 0.275 RESID 97 (V): N 128.100 128.100 127.494 0.606 RESID 97 (V): HA 4.770 4.770 4.423 0.347 RESID 97 (V): C 173.100 173.100 174.577 -1.477 RESID 97 (V): CA 60.100 60.100 60.957 -0.857 RESID 97 (V): CB 34.200 34.200 33.569 0.631 RESID 97 (V): H 9.180 9.180 8.395 0.785 RESID 98 (E): N 126.200 126.200 125.701 0.499 RESID 98 (E): HA 5.580 5.580 5.060 0.520 RESID 98 (E): C 172.100 172.100 174.303 -2.203 RESID 98 (E): CA 54.200 54.200 54.980 -0.780 RESID 98 (E): CB 35.200 35.200 33.187 2.014 RESID 98 (E): H 9.300 9.300 8.894 0.406 RESID 99 (L): N 128.600 128.600 127.020 1.580 RESID 99 (L): HA 5.080 5.080 4.636 0.444 RESID 99 (L): C 175.100 175.100 174.194 0.906 RESID 99 (L): CA 52.700 52.700 53.473 -0.773 RESID 99 (L): CB 46.400 46.400 44.919 1.482 RESID 99 (L): H 9.330 9.330 8.405 0.925 RESID 100 (R): N 124.700 124.700 125.191 -0.491 RESID 100 (R): HA 5.390 5.390 5.169 0.221 RESID 100 (R): C 175.400 175.400 174.217 1.183 RESID 100 (R): CA 54.600 54.600 53.867 0.733 RESID 100 (R): CB 34.100 34.100 32.997 1.103 RESID 100 (R): H 9.430 9.430 8.211 1.219 RESID 101 (L): N 122.900 122.900 124.413 -1.513 RESID 101 (L): HA 5.620 5.620 5.632 -0.012 RESID 101 (L): C 177.100 177.100 175.398 1.702 RESID 101 (L): CA 53.000 53.000 54.074 -1.074 RESID 101 (L): CB 44.900 44.900 45.266 -0.366 RESID 101 (L): H 9.120 9.120 8.855 0.265 RESID 102 (S): N 113.800 113.800 116.748 -2.948 RESID 102 (S): HA 4.690 4.690 4.613 0.077 RESID 102 (S): C 172.700 172.700 172.812 -0.112 RESID 102 (S): CA 57.000 57.000 56.895 0.105 RESID 102 (S): CB 65.700 65.700 65.683 0.017 RESID 102 (S): H 8.770 8.770 8.350 0.420 RESID 103 (E): N 123.400 123.400 125.830 -2.430 RESID 103 (E): HA 4.440 4.440 4.410 0.030 RESID 103 (E): C 176.600 176.600 176.293 0.307 RESID 103 (E): CA 57.500 57.500 57.504 -0.004 RESID 103 (E): CB 30.200 30.200 30.187 0.013 RESID 103 (E): H 9.200 9.200 8.746 0.454 RESID 104 (E): N 126.500 126.500 122.707 3.793 RESID 104 (E): HA 4.450 4.450 4.610 -0.160 RESID 104 (E): C 175.600 175.600 176.483 -0.883 RESID 104 (E): CA 55.700 55.700 55.795 -0.095 RESID 104 (E): CB 31.300 31.300 32.253 -0.953 RESID 104 (E): H 8.110 8.110 8.090 0.020 RESID 105 (G): N 118.000 118.000 116.807 1.193 RESID 105 (G): C 174.700 174.700 173.993 0.707 RESID 105 (G): CA 47.100 47.100 46.774 0.326 RESID 105 (G): H 9.030 9.030 8.662 0.368 RESID 106 (D): N 126.200 126.200 125.928 0.272 RESID 106 (D): HA 4.750 4.750 4.747 0.003 RESID 106 (D): C 175.600 175.600 175.769 -0.169 RESID 106 (D): CA 54.300 54.300 53.604 0.696 RESID 106 (D): CB 40.800 40.800 41.619 -0.819 RESID 106 (D): H 8.800 8.800 8.452 0.348 RESID 107 (G): N 109.500 109.500 107.149 2.351 RESID 107 (G): C 174.400 174.400 173.268 1.132 RESID 107 (G): CA 44.800 44.800 44.414 0.386 RESID 107 (G): H 8.040 8.040 7.853 0.187 RESID 108 (T): N 120.400 120.400 115.175 5.225 RESID 108 (T): HA 4.970 4.970 4.746 0.224 RESID 108 (T): C 173.000 173.000 172.637 0.363 RESID 108 (T): CA 63.500 63.500 62.248 1.252 RESID 108 (T): CB 73.000 73.000 72.496 0.504 RESID 108 (T): H 9.010 9.010 8.474 0.536 RESID 109 (L): N 129.000 129.000 128.928 0.072 RESID 109 (L): HA 4.790 4.790 4.800 -0.010 RESID 109 (L): C 173.500 173.500 174.453 -0.953 RESID 109 (L): CA 54.300 54.300 54.285 0.015 RESID 109 (L): CB 42.900 42.900 43.088 -0.188 RESID 109 (L): H 9.410 9.410 8.963 0.447 RESID 110 (L): N 132.200 132.200 129.576 2.624 RESID 110 (L): HA 4.820 4.820 5.107 -0.287 RESID 110 (L): C 174.100 174.100 174.709 -0.609 RESID 110 (L): CA 54.900 54.900 53.452 1.448 RESID 110 (L): CB 45.300 45.300 43.194 2.106 RESID 110 (L): H 9.430 9.430 9.138 0.292 RESID 111 (E): N 125.800 125.800 128.291 -2.491 RESID 111 (E): HA 5.530 5.530 5.100 0.430 RESID 111 (E): C 173.500 173.500 174.321 -0.821 RESID 111 (E): CA 54.500 54.500 54.435 0.065 RESID 111 (E): CB 33.100 33.100 32.885 0.215 RESID 111 (E): H 8.970 8.970 8.504 0.466 RESID 112 (L): N 127.300 127.300 129.405 -2.105 RESID 112 (L): HA 5.030 5.030 4.894 0.136 RESID 112 (L): C 173.700 173.700 174.441 -0.741 RESID 112 (L): CA 53.200 53.200 53.587 -0.387 RESID 112 (L): CB 45.400 45.400 44.481 0.919 RESID 112 (L): H 8.950 8.950 8.725 0.225 RESID 113 (E): N 127.900 127.900 129.292 -1.392 RESID 113 (E): HA 5.750 5.750 5.049 0.701 RESID 113 (E): C 174.200 174.200 174.702 -0.502 RESID 113 (E): CA 52.900 52.900 54.346 -1.446 RESID 113 (E): CB 33.300 33.300 31.823 1.477 RESID 113 (E): H 9.350 9.350 8.563 0.787 RESID 114 (H): N 128.200 128.200 126.997 1.203 RESID 114 (H): HA 5.240 5.240 4.677 0.563 RESID 114 (H): C 173.900 173.900 172.946 0.954 RESID 114 (H): CA 54.300 54.300 54.243 0.056 RESID 114 (H): CB 34.600 34.600 32.440 2.160 RESID 114 (H): H 8.770 8.770 8.166 0.604 RESID 115 (A): N 128.600 128.600 131.019 -2.419 RESID 115 (A): HA 5.150 5.150 5.329 -0.179 RESID 115 (A): C 175.400 175.400 175.698 -0.298 RESID 115 (A): CA 50.100 50.100 50.360 -0.260 RESID 115 (A): CB 22.500 22.500 21.089 1.411 RESID 115 (A): H 9.360 9.360 8.424 0.936 RESID 116 (T): N 115.800 115.800 117.581 -1.781 RESID 116 (T): HA 4.960 4.960 4.731 0.229 RESID 116 (T): C 172.200 172.200 175.129 -2.929 RESID 116 (T): CA 58.800 58.800 60.791 -1.991 RESID 116 (T): CB 69.200 69.200 72.137 -2.937 RESID 116 (T): H 8.760 8.760 8.368 0.392 RESID 117 (T): N 116.000 116.000 120.981 -4.981 RESID 117 (T): HA 4.390 4.390 4.299 0.091 RESID 117 (T): C 174.400 174.400 174.785 -0.385 RESID 117 (T): CA 62.900 62.900 64.781 -1.881 RESID 117 (T): CB 68.800 68.800 68.970 -0.170 RESID 117 (T): H 8.460 8.460 8.876 -0.416 RESID 118 (S): N 116.400 116.400 117.979 -1.579 RESID 118 (S): HA 4.890 4.890 4.657 0.233 RESID 118 (S): C 174.700 174.700 174.537 0.163 RESID 118 (S): CA 55.400 55.400 56.477 -1.077 RESID 118 (S): CB 63.000 63.000 64.153 -1.153 RESID 118 (S): H 7.730 7.730 7.471 0.260 RESID 119 (E): N 130.300 130.300 128.622 1.678 RESID 119 (E): HA 3.940 3.940 3.995 -0.055 RESID 119 (E): C 178.400 178.400 178.037 0.363 RESID 119 (E): CA 59.900 59.900 59.432 0.468 RESID 119 (E): CB 29.700 29.700 29.099 0.601 RESID 119 (E): H 9.000 9.000 9.120 -0.120 RESID 120 (Q): N 117.300 117.300 119.906 -2.606 RESID 120 (Q): HA 4.120 4.120 4.110 0.010 RESID 120 (Q): C 177.900 177.900 177.932 -0.032 RESID 120 (Q): CA 58.400 58.400 58.761 -0.361 RESID 120 (Q): CB 28.000 28.000 27.978 0.022 RESID 120 (Q): H 8.410 8.410 8.316 0.094 RESID 121 (M): N 118.300 118.300 119.591 -1.291 RESID 121 (M): HA 4.240 4.240 4.029 0.211 RESID 121 (M): C 176.400 176.400 178.236 -1.836 RESID 121 (M): CA 57.300 57.300 58.559 -1.259 RESID 121 (M): CB 32.400 32.400 32.247 0.153 RESID 121 (M): H 7.640 7.640 8.246 -0.606 RESID 122 (L): N 118.700 118.700 118.791 -0.091 RESID 122 (L): HA 3.630 3.630 3.834 -0.204 RESID 122 (L): C 177.100 177.100 179.126 -2.026 RESID 122 (L): CA 58.300 58.300 57.770 0.530 RESID 122 (L): CB 41.900 41.900 41.401 0.499 RESID 122 (L): H 7.470 7.470 7.601 -0.131 RESID 123 (V): N 114.600 114.600 118.770 -4.170 RESID 123 (V): HA 3.360 3.360 3.503 -0.143 RESID 123 (V): C 176.700 176.700 177.775 -1.075 RESID 123 (V): CA 66.600 66.600 66.483 0.117 RESID 123 (V): CB 31.800 31.800 31.408 0.392 RESID 123 (V): H 7.040 7.040 7.192 -0.152 RESID 124 (E): N 116.700 116.700 120.831 -4.131 RESID 124 (E): HA 3.900 3.900 3.761 0.139 RESID 124 (E): C 180.700 180.700 178.685 2.015 RESID 124 (E): CA 59.300 59.300 59.793 -0.493 RESID 124 (E): CB 29.900 29.900 29.734 0.166 RESID 124 (E): H 7.200 7.200 8.111 -0.911 RESID 125 (V): N 114.700 114.700 114.846 -0.146 RESID 125 (V): HA 3.930 3.930 3.803 0.127 RESID 125 (V): C 177.900 177.900 177.821 0.079 RESID 125 (V): CA 63.800 63.800 64.876 -1.076 RESID 125 (V): CB 30.400 30.400 30.565 -0.165 RESID 125 (V): H 8.620 8.620 7.857 0.763 RESID 126 (G): N 112.200 112.200 108.858 3.342 RESID 126 (G): C 174.800 174.800 175.470 -0.670 RESID 126 (G): CA 47.200 47.200 46.545 0.655 RESID 126 (G): H 7.750 7.750 7.660 0.090 RESID 127 (V): N 119.100 119.100 122.642 -3.542 RESID 127 (V): HA 3.510 3.510 3.843 -0.333 RESID 127 (V): C 179.100 179.100 177.849 1.251 RESID 127 (V): CA 67.400 67.400 66.422 0.978 RESID 127 (V): CB 32.500 32.500 31.479 1.021 RESID 127 (V): H 7.680 7.680 7.662 0.018 RESID 128 (G): N 106.300 106.300 107.736 -1.436 RESID 128 (G): C 177.900 177.900 175.963 1.937 RESID 128 (G): CA 47.300 47.300 47.327 -0.027 RESID 128 (G): H 8.210 8.210 8.227 -0.017 RESID 129 (W): N 122.500 122.500 121.498 1.002 RESID 129 (W): HA 4.890 4.890 4.340 0.550 RESID 129 (W): C 179.100 179.100 178.479 0.621 RESID 129 (W): CA 59.800 59.800 59.856 -0.056 RESID 129 (W): CB 30.100 30.100 29.470 0.630 RESID 129 (W): H 8.880 8.880 7.938 0.942 RESID 130 (E): N 119.000 119.000 120.092 -1.092 RESID 130 (E): HA 4.020 4.020 4.027 -0.007 RESID 130 (E): C 179.300 179.300 179.177 0.123 RESID 130 (E): CA 62.900 62.900 59.585 3.315 RESID 130 (E): CB 30.600 30.600 29.488 1.112 RESID 130 (E): H 8.210 8.210 7.748 0.462 RESID 131 (M): N 117.100 117.100 118.199 -1.099 RESID 131 (M): HA 4.330 4.330 4.090 0.240 RESID 131 (M): C 178.500 178.500 178.652 -0.152 RESID 131 (M): CA 57.700 57.700 59.237 -1.537 RESID 131 (M): CB 30.600 30.600 32.670 -2.070 RESID 131 (M): H 8.210 8.210 7.941 0.269 RESID 132 (A): N 121.400 121.400 124.389 -2.989 RESID 132 (A): HA 4.720 4.720 4.733 -0.013 RESID 132 (A): C 180.900 180.900 180.361 0.539 RESID 132 (A): CA 55.700 55.700 55.466 0.234 RESID 132 (A): CB 18.200 18.200 18.758 -0.558 RESID 132 (A): H 7.910 7.910 8.206 -0.296 RESID 133 (L): N 117.200 117.200 118.498 -1.298 RESID 133 (L): HA 4.150 4.150 4.076 0.074 RESID 133 (L): C 180.300 180.300 179.601 0.699 RESID 133 (L): CA 57.300 57.300 57.300 -0.000 RESID 133 (L): CB 40.600 40.600 40.244 0.356 RESID 133 (L): H 9.190 9.190 8.655 0.535 RESID 134 (D): N 122.600 122.600 120.381 2.219 RESID 134 (D): HA 4.580 4.580 4.416 0.164 RESID 134 (D): C 179.900 179.900 178.520 1.380 RESID 134 (D): CA 57.800 57.800 57.077 0.723 RESID 134 (D): CB 39.800 39.800 40.601 -0.801 RESID 134 (D): H 7.930 7.930 7.895 0.035 RESID 135 (F): N 119.300 119.300 118.837 0.463 RESID 135 (F): HA 4.580 4.580 4.393 0.187 RESID 135 (F): C 178.000 178.000 178.044 -0.044 RESID 135 (F): CA 61.700 61.700 61.627 0.073 RESID 135 (F): CB 39.400 39.400 39.029 0.371 RESID 135 (F): H 7.690 7.690 8.082 -0.392 RESID 136 (L): N 124.400 124.400 120.815 3.585 RESID 136 (L): HA 3.200 3.200 4.300 -1.100 RESID 136 (L): C 178.800 178.800 178.644 0.156 RESID 136 (L): CA 58.400 58.400 57.222 1.178 RESID 136 (L): CB 38.800 38.800 41.121 -2.321 RESID 136 (L): H 7.930 7.930 8.410 -0.480 RESID 137 (G): N 104.200 104.200 107.294 -3.094 RESID 137 (G): C 176.100 176.100 176.021 0.079 RESID 137 (G): CA 47.900 47.900 46.811 1.089 RESID 137 (G): H 8.340 8.340 7.817 0.523 RESID 138 (M): N 119.300 119.300 121.467 -2.167 RESID 138 (M): HA 4.090 4.090 4.124 -0.034 RESID 138 (M): C 177.700 177.700 178.289 -0.589 RESID 138 (M): CA 59.400 59.400 58.945 0.455 RESID 138 (M): CB 34.500 34.500 32.704 1.796 RESID 138 (M): H 7.550 7.550 7.748 -0.198 RESID 139 (F): N 120.400 120.400 121.500 -1.100 RESID 139 (F): HA 4.380 4.380 4.572 -0.192 RESID 139 (F): C 179.100 179.100 177.989 1.111 RESID 139 (F): CA 60.800 60.800 61.041 -0.241 RESID 139 (F): CB 39.200 39.200 39.201 -0.001 RESID 139 (F): H 8.600 8.600 8.392 0.208 RESID 140 (I): N 121.300 121.300 117.490 3.810 RESID 140 (I): HA 3.420 3.420 3.486 -0.066 RESID 140 (I): C 177.500 177.500 177.015 0.485 RESID 140 (I): CA 63.100 63.100 63.138 -0.038 RESID 140 (I): CB 37.100 37.100 37.875 -0.775 RESID 140 (I): H 8.780 8.780 7.848 0.932 RESID 141 (R): N 116.500 116.500 118.806 -2.306 RESID 141 (R): HA 4.220 4.220 4.131 0.088 RESID 141 (R): C 176.700 176.700 176.500 0.200 RESID 141 (R): CA 57.500 57.500 56.269 1.231 RESID 141 (R): CB 31.500 31.500 30.886 0.614 RESID 141 (R): H 7.730 7.730 7.714 0.016 RESID 142 (G): N 106.800 106.800 106.170 0.630 RESID 142 (G): C 174.900 174.900 173.647 1.253 RESID 142 (G): CA 45.700 45.700 44.747 0.953 RESID 142 (G): H 7.570 7.570 7.466 0.104 RESID 143 (D): N 119.400 119.400 120.122 -0.722 RESID 143 (D): HA 4.780 4.780 5.041 -0.261 RESID 143 (D): C 175.400 175.400 175.440 -0.040 RESID 143 (D): CA 54.200 54.200 52.819 1.381 RESID 143 (D): CB 42.100 42.100 43.580 -1.480 RESID 143 (D): H 8.290 8.290 8.264 0.026 RESID 144 (L): N 121.300 121.300 118.977 2.323 RESID 144 (L): HA 4.810 4.810 4.307 0.503 RESID 144 (L): CA 52.800 52.800 54.938 -2.138 RESID 144 (L): CB 42.500 42.500 40.857 1.643 RESID 144 (L): H 8.010 8.010 8.952 -0.942 RESID 145 (P): HA 4.480 4.480 4.287 0.193 RESID 145 (P): C 177.600 177.600 178.018 -0.418 RESID 145 (P): CA 63.500 63.500 64.545 -1.045 RESID 145 (P): CB 32.200 32.200 32.228 -0.028 RESID 146 (G): N 108.900 108.900 105.677 3.223 RESID 146 (G): C 174.300 174.300 174.684 -0.384 RESID 146 (G): CA 45.100 45.100 44.626 0.474 RESID 146 (G): H 8.530 8.530 8.449 0.081 RESID 147 (G): N 108.800 108.800 108.776 0.024 RESID 147 (G): CA 44.500 44.500 44.356 0.144 RESID 147 (G): H 8.080 8.080 7.664 0.416 RESID 148 (P): HA 4.440 4.440 4.166 0.274 RESID 148 (P): C 176.800 176.800 176.600 0.200 RESID 148 (P): CA 63.000 63.000 62.273 0.727 RESID 148 (P): CB 32.100 32.100 31.513 0.587 RESID 149 (V): N 121.400 121.400 119.647 1.753 RESID 149 (V): HA 4.390 4.390 4.134 0.256 RESID 149 (V): CA 59.800 59.800 60.020 -0.220 RESID 149 (V): CB 32.600 32.600 30.860 1.740 RESID 149 (V): H 8.220 8.220 8.229 -0.009 RESID 150 (P): HA 4.380 4.380 4.229 0.151 RESID 150 (P): C 177.200 177.200 177.084 0.116 RESID 150 (P): CA 63.300 63.300 64.660 -1.361 RESID 150 (P): CB 32.100 32.100 31.755 0.345 RESID 151 (E): N 120.700 120.700 116.173 4.527 RESID 151 (E): HA 4.170 4.170 4.292 -0.122 RESID 151 (E): CA 57.400 57.400 55.015 2.385 RESID 151 (E): CB 29.900 29.900 28.464 1.436 RESID 151 (E): H 8.620 8.620 8.252 0.368 RESID 152 (D): N 119.900 119.900 121.605 -1.705 RESID 152 (D): HA 4.570 4.570 4.373 0.197 RESID 152 (D): C 176.000 176.000 175.189 0.811 RESID 152 (D): CA 54.200 54.200 55.230 -1.030 RESID 152 (D): CB 41.000 41.000 39.823 1.177 RESID 152 (D): H 8.250 8.250 7.678 0.572 RESID 153 (A): N 124.000 124.000 126.638 -2.638 RESID 153 (A): HA 4.270 4.270 4.426 -0.156 RESID 153 (A): C 177.400 177.400 175.603 1.797 RESID 153 (A): CA 52.700 52.700 52.104 0.596 RESID 153 (A): CB 19.200 19.200 20.098 -0.898 RESID 153 (A): H 8.040 8.040 8.082 -0.042 RESID 154 (A): N 122.600 122.600 121.985 0.615 RESID 154 (A): HA 4.260 4.260 3.929 0.331 RESID 154 (A): C 177.900 177.900 176.820 1.080 RESID 154 (A): CA 52.600 52.600 53.431 -0.831 RESID 154 (A): CB 19.300 19.300 18.268 1.032 RESID 154 (A): H 8.190 8.190 7.865 0.325 RESID 155 (E): N 119.400 119.400 117.131 2.269 RESID 155 (E): HA 4.220 4.220 3.897 0.323 RESID 155 (E): C 176.200 176.200 177.233 -1.033 RESID 155 (E): CA 56.500 56.500 57.753 -1.253 RESID 155 (E): CB 30.300 30.300 28.562 1.738 RESID 155 (E): H 8.190 8.190 8.709 -0.519 RESID 156 (E): N 121.000 121.000 118.568 2.432 RESID 156 (E): HA 4.240 4.240 4.120 0.120 RESID 156 (E): C 175.800 175.800 176.540 -0.740 RESID 156 (E): CA 56.300 56.300 59.188 -2.888 RESID 156 (E): CB 30.300 30.300 29.913 0.387 RESID 156 (E): H 8.230 8.230 8.509 -0.279 RESID 157 (F): N 121.400 121.400 114.591 6.809 RESID 157 (F): HA 4.590 4.590 4.549 0.041 RESID 157 (F): C 175.100 175.100 174.438 0.662 RESID 157 (F): CA 57.700 57.700 58.457 -0.757 RESID 157 (F): CB 39.900 39.900 40.839 -0.939 RESID 157 (F): H 8.240 8.240 7.950 0.290 RESID 158 (E): N 124.400 124.400 123.455 0.945 RESID 158 (E): HA 4.600 4.600 4.498 0.102 RESID 158 (E): CA 53.700 53.700 54.341 -0.641 RESID 158 (E): CB 30.400 30.400 29.135 1.265 RESID 158 (E): H 8.130 8.130 8.295 -0.165 RESID 159 (P): HA 4.460 4.460 4.396 0.063 RESID 159 (P): C 176.200 176.200 175.910 0.290 RESID 159 (P): CA 62.800 62.800 62.635 0.165 RESID 159 (P): CB 32.300 32.300 31.183 1.117 RESID 160 (S): N 118.600 118.600 121.507 -2.907 RESID 160 (S): HA 4.780 4.780 4.618 0.162 RESID 160 (S): CA 56.200 56.200 56.873 -0.673 RESID 160 (S): CB 63.200 63.200 62.668 0.532 RESID 160 (S): H 8.290 8.290 7.850 0.440 RESID 161 (P): HA 4.350 4.350 4.175 0.175 RESID 161 (P): C 179.400 179.400 178.972 0.428 RESID 161 (P): CA 65.500 65.500 65.702 -0.202 RESID 161 (P): CB 31.700 31.700 31.906 -0.206 RESID 162 (E): N 118.300 118.300 117.923 0.377 RESID 162 (E): HA 4.160 4.160 4.113 0.047 RESID 162 (E): C 178.300 178.300 179.065 -0.765 RESID 162 (E): CA 59.300 59.300 59.611 -0.311 RESID 162 (E): CB 29.400 29.400 28.973 0.427 RESID 162 (E): H 8.540 8.540 8.809 -0.269 RESID 163 (M): N 119.400 119.400 118.925 0.475 RESID 163 (M): HA 4.260 4.260 4.427 -0.167 RESID 163 (M): C 179.200 179.200 178.208 0.992 RESID 163 (M): CA 58.200 58.200 57.097 1.103 RESID 163 (M): CB 32.500 32.500 32.335 0.165 RESID 163 (M): H 7.830 7.830 7.683 0.147 RESID 164 (M): N 119.300 119.300 119.017 0.283 RESID 164 (M): HA 4.260 4.260 4.298 -0.038 RESID 164 (M): C 178.600 178.600 177.848 0.752 RESID 164 (M): CA 58.200 58.200 59.159 -0.959 RESID 164 (M): CB 31.900 31.900 32.156 -0.256 RESID 164 (M): H 8.320 8.320 8.643 -0.323 RESID 165 (R): N 121.200 121.200 120.867 0.333 RESID 165 (R): HA 4.160 4.160 3.981 0.179 RESID 165 (R): C 178.800 178.800 178.411 0.389 RESID 165 (R): CA 59.400 59.400 59.559 -0.159 RESID 165 (R): CB 29.900 29.900 30.202 -0.302 RESID 165 (R): H 8.020 8.020 7.593 0.427 RESID 166 (I): N 120.500 120.500 119.406 1.094 RESID 166 (I): HA 3.920 3.920 3.627 0.293 RESID 166 (I): C 178.500 178.500 177.653 0.847 RESID 166 (I): CA 64.500 64.500 65.370 -0.870 RESID 166 (I): CB 37.900 37.900 37.750 0.150 RESID 166 (I): H 8.110 8.110 7.748 0.362 RESID 167 (S): N 116.300 116.300 114.255 2.045 RESID 167 (S): HA 4.240 4.240 4.081 0.159 RESID 167 (S): C 177.300 177.300 177.104 0.196 RESID 167 (S): CA 62.500 62.500 61.131 1.369 RESID 167 (S): CB 62.800 62.800 62.922 -0.122 RESID 167 (S): H 8.290 8.290 8.079 0.211 RESID 168 (Q): N 123.300 123.300 120.798 2.502 RESID 168 (Q): HA 4.110 4.110 4.083 0.027 RESID 168 (Q): C 178.600 178.600 178.383 0.217 RESID 168 (Q): CA 59.200 59.200 58.659 0.541 RESID 168 (Q): CB 28.000 28.000 28.431 -0.431 RESID 168 (Q): H 8.080 8.080 7.998 0.082 RESID 169 (E): N 121.200 121.200 120.114 1.086 RESID 169 (E): HA 4.090 4.090 4.012 0.078 RESID 169 (E): C 180.500 180.500 179.494 1.006 RESID 169 (E): CA 59.500 59.500 59.392 0.108 RESID 169 (E): CB 29.700 29.700 29.261 0.439 RESID 169 (E): H 8.380 8.380 8.213 0.167 RESID 170 (R): N 120.800 120.800 118.390 2.410 RESID 170 (R): HA 4.010 4.010 4.262 -0.252 RESID 170 (R): C 178.100 178.100 178.940 -0.840 RESID 170 (R): CA 59.900 59.900 58.319 1.581 RESID 170 (R): CB 30.600 30.600 29.905 0.695 RESID 170 (R): H 8.670 8.670 8.366 0.304 RESID 171 (G): N 108.200 108.200 108.329 -0.129 RESID 171 (G): C 176.600 176.600 176.497 0.103 RESID 171 (G): CA 47.800 47.800 47.238 0.562 RESID 171 (G): H 8.550 8.550 8.118 0.432 RESID 172 (E): N 121.900 121.900 121.544 0.356 RESID 172 (E): HA 4.110 4.110 4.043 0.067 RESID 172 (E): C 179.300 179.300 178.915 0.385 RESID 172 (E): CA 59.300 59.300 58.596 0.704 RESID 172 (E): CB 29.300 29.300 29.617 -0.317 RESID 172 (E): H 8.190 8.190 8.241 -0.051 RESID 173 (A): N 123.500 123.500 123.120 0.380 RESID 173 (A): HA 4.150 4.150 4.025 0.125 RESID 173 (A): C 181.500 181.500 179.309 2.191 RESID 173 (A): CA 55.000 55.000 54.714 0.286 RESID 173 (A): CB 17.100 17.100 17.978 -0.878 RESID 173 (A): H 7.800 7.800 7.506 0.294 RESID 174 (W): N 118.100 118.100 117.953 0.147 RESID 174 (W): HA 4.540 4.540 4.254 0.286 RESID 174 (W): C 178.500 178.500 178.523 -0.023 RESID 174 (W): CA 60.600 60.600 60.008 0.592 RESID 174 (W): CB 30.800 30.800 29.134 1.666 RESID 174 (W): H 8.400 8.400 8.280 0.120 RESID 175 (A): N 121.700 121.700 122.218 -0.518 RESID 175 (A): HA 3.920 3.920 3.883 0.037 RESID 175 (A): C 179.600 179.600 178.338 1.262 RESID 175 (A): CA 55.600 55.600 54.665 0.935 RESID 175 (A): CB 17.900 17.900 17.800 0.100 RESID 175 (A): H 8.800 8.800 7.917 0.883 RESID 176 (A): N 119.000 119.000 120.170 -1.170 RESID 176 (A): HA 4.190 4.190 4.078 0.112 RESID 176 (A): C 180.300 180.300 178.615 1.685 RESID 176 (A): CA 54.800 54.800 54.096 0.704 RESID 176 (A): CB 17.900 17.900 18.647 -0.747 RESID 176 (A): H 7.860 7.860 7.355 0.505 RESID 177 (L): N 118.500 118.500 118.072 0.428 RESID 177 (L): HA 4.210 4.210 4.068 0.142 RESID 177 (L): C 179.400 179.400 179.602 -0.202 RESID 177 (L): CA 57.600 57.600 57.173 0.427 RESID 177 (L): CB 42.700 42.700 42.033 0.667 RESID 177 (L): H 7.460 7.460 7.865 -0.405 RESID 178 (V): N 118.500 118.500 119.795 -1.295 RESID 178 (V): HA 3.660 3.660 3.733 -0.073 RESID 178 (V): C 177.600 177.600 177.312 0.288 RESID 178 (V): CA 66.000 66.000 65.069 0.931 RESID 178 (V): CB 32.400 32.400 32.129 0.271 RESID 178 (V): H 8.640 8.640 7.967 0.673 RESID 179 (H): N 116.000 116.000 117.080 -1.080 RESID 179 (H): HA 4.780 4.780 4.421 0.359 RESID 179 (H): C 175.300 175.300 175.727 -0.427 RESID 179 (H): CA 56.200 56.200 57.231 -1.031 RESID 179 (H): CB 28.500 28.500 29.890 -1.390 RESID 179 (H): H 8.150 8.150 7.714 0.436 RESID 180 (S): N 115.000 115.000 114.181 0.819 RESID 180 (S): HA 4.480 4.480 4.703 -0.223 RESID 180 (S): C 175.100 175.100 173.069 2.031 RESID 180 (S): CA 59.500 59.500 57.652 1.848 RESID 180 (S): CB 64.000 64.000 66.203 -2.203 RESID 180 (S): H 7.820 7.820 7.767 0.053 RESID 181 (G): N 111.100 111.100 108.066 3.034 RESID 181 (G): C 173.400 173.400 173.261 0.139 RESID 181 (G): CA 45.500 45.500 44.952 0.548 RESID 181 (G): H 8.330 8.330 8.363 -0.033 N HA C CA CB H RESID 3 (S): -1.971 -0.142 -0.499 0.572 -0.055 0.282 RESID 4 (G): -1.019 ----- 0.442 0.672 ----- 0.009 RESID 5 (Q): 0.001 -0.196 0.964 1.042 1.929 0.471 RESID 6 (A): -0.619 -0.228 2.084 0.604 -2.136 0.326 RESID 7 (T): 2.730 -0.924 -0.419 1.448 1.248 -0.026 RESID 8 (E): -0.373 -0.113 -1.385 -0.009 -0.109 0.209 RESID 9 (R): -2.149 0.420 -0.686 -1.553 0.390 -0.594 RESID 10 (A): 1.871 -0.039 -1.171 -0.543 0.803 0.743 RESID 11 (L): -2.552 0.629 2.601 -1.162 -1.264 -0.106 RESID 12 (G): 3.901 ----- 2.442 -0.501 ----- -0.161 RESID 13 (R): 1.469 0.389 0.958 0.370 0.823 -0.190 RESID 14 (R): 2.691 0.066 -0.201 -0.996 2.046 -0.026 RESID 15 (T): -1.636 -0.184 -1.222 0.772 0.160 0.392 RESID 16 (I): -0.285 0.100 ----- 1.756 0.975 0.461 RESID 17 (P): ----- -0.038 1.469 1.723 -0.414 ----- RESID 18 (A): -4.018 -0.174 -0.726 1.246 0.204 -0.093 RESID 19 (G): -0.583 ----- -0.433 -0.329 ----- 0.627 RESID 20 (E): -0.417 0.140 -0.577 0.860 -0.212 -0.177 RESID 21 (A): 1.685 0.193 1.132 -0.547 1.435 0.646 RESID 22 (R): 1.736 0.014 -0.867 1.432 -1.793 -0.059 RESID 23 (S): -2.025 0.114 0.468 -0.769 0.941 -0.027 RESID 24 (I): -4.420 0.221 1.007 -1.675 0.056 -0.380 RESID 25 (I): -2.073 0.307 0.167 0.683 0.571 0.743 RESID 26 (I): 0.016 0.173 0.174 -0.498 3.317 0.329 RESID 27 (R): -3.889 1.035 0.997 -1.278 0.967 -0.142 RESID 28 (Q): 0.791 -0.963 -1.412 -0.239 1.028 0.295 RESID 29 (R): -1.699 0.043 -0.325 0.073 0.788 0.419 RESID 30 (Y): -4.821 0.077 -0.354 -0.727 2.631 0.037 RESID 31 (D): 2.771 0.306 -0.449 -1.373 -0.459 0.325 RESID 32 (A): 1.895 -0.039 ----- 0.612 -0.137 0.218 RESID 33 (P): ----- 0.101 0.609 -0.483 0.064 ----- RESID 34 (V): 4.327 0.248 -0.179 -0.245 0.598 -0.083 RESID 35 (D): -2.686 0.023 0.556 0.201 0.786 -0.208 RESID 36 (E): -1.414 0.121 0.468 -0.824 0.451 -0.714 RESID 37 (V): 1.741 -0.212 -0.580 -0.120 -0.274 -0.044 RESID 38 (W): -1.160 -0.176 2.224 0.025 0.131 0.878 RESID 39 (S): 0.336 -0.258 -1.042 0.784 -0.263 0.231 RESID 40 (A): -1.830 -0.238 -2.519 -0.040 0.492 -0.055 RESID 41 (C): -5.206 0.059 -4.251 -0.680 2.879 -0.864 RESID 42 (T): -11.134 0.050 -1.386 -0.696 2.011 -0.734 RESID 43 (D): -1.057 0.274 ----- -1.703 -0.594 0.166 RESID 44 (P): ----- -0.213 -1.961 0.668 0.629 ----- RESID 45 (N): -4.504 0.076 -1.306 -0.924 -0.009 0.195 RESID 46 (R): -1.550 0.158 -2.349 -0.471 1.418 -0.006 RESID 47 (I): -1.253 -0.022 -0.130 -0.693 1.893 0.444 RESID 48 (N): -5.711 -0.749 -2.174 -0.924 0.320 -0.483 RESID 49 (R): -2.432 0.004 -1.047 -1.527 0.340 -0.160 RESID 50 (W): -1.695 0.065 -0.251 -0.165 0.540 -0.796 RESID 51 (F): 8.458 0.208 -0.394 -1.277 -2.981 0.779 RESID 52 (I): 4.924 -0.218 -2.268 -0.331 3.202 -0.800 RESID 53 (E): -2.286 -0.626 ----- 0.379 1.708 -0.095 RESID 54 (P): ----- 0.099 -0.218 0.256 -1.958 ----- RESID 55 (K): 4.687 0.219 1.361 -0.988 -0.275 -0.102 RESID 56 (G): 0.506 ----- -1.898 0.469 ----- 0.725 RESID 57 (D): 3.109 0.201 -1.638 -1.991 -1.096 -0.755 RESID 58 (L): 7.964 0.228 -2.864 -1.457 -2.048 0.360 RESID 59 (R): 3.485 0.126 ----- 0.511 0.582 0.690 RESID 60 (E): 1.562 -0.263 0.031 2.467 2.069 0.561 RESID 61 (G): 3.150 ----- 0.379 0.840 ----- 0.412 RESID 62 (G): 0.261 ----- 1.642 -0.973 ----- 0.863 RESID 63 (N): 1.677 0.640 -2.314 1.291 0.477 0.548 RESID 64 (F): -2.189 -0.227 -0.650 0.896 1.689 0.678 RESID 65 (A): -0.175 -0.037 0.381 0.785 0.886 0.456 RESID 66 (L): 0.559 0.384 -1.261 -2.119 -0.074 0.166 RESID 67 (Q): 6.368 -0.289 -0.150 1.965 -0.604 0.623 RESID 68 (G): -0.723 ----- -0.020 -0.078 ----- 0.112 RESID 69 (N): 6.258 -0.053 0.393 -0.610 1.926 0.086 RESID 70 (A): 7.269 -0.167 -0.086 1.635 -2.963 1.162 RESID 71 (S): -2.326 -0.271 -1.979 0.579 1.380 -0.105 RESID 72 (G): -5.961 ----- 0.273 1.248 ----- -1.093 RESID 73 (D): -0.678 0.438 1.036 -1.151 -2.068 0.770 RESID 74 (I): -2.016 0.206 -0.972 1.082 -0.068 -0.315 RESID 75 (L): 2.033 0.080 0.763 -0.151 -0.412 0.451 RESID 76 (R): -2.135 -0.150 1.031 -0.784 0.867 0.010 RESID 77 (C): 2.466 0.195 -3.069 -2.479 4.874 1.598 RESID 78 (E): 1.881 0.048 ----- -0.168 -1.226 0.613 RESID 79 (P): ----- -0.527 ----- -0.534 0.650 ----- RESID 80 (P): ----- -1.318 -4.982 1.736 -1.750 ----- RESID 81 (R): -6.183 0.540 1.108 -1.253 2.781 0.083 RESID 82 (R): 7.572 0.329 -1.831 1.372 0.831 -0.154 RESID 83 (L): 13.084 -0.316 -1.386 0.107 2.269 0.125 RESID 84 (T): 4.099 -0.080 -0.352 0.652 -0.423 0.573 RESID 85 (I): 0.674 0.466 1.170 0.527 -1.598 0.750 RESID 86 (S): 2.436 0.170 -1.083 0.375 -0.071 0.411 RESID 87 (W): -8.107 -0.032 1.111 1.283 -0.371 -0.756 RESID 88 (V): 2.417 -0.043 0.529 0.539 0.863 1.150 RESID 89 (Y): 1.292 -0.135 -1.280 -0.306 1.146 1.084 RESID 90 (E): 3.296 -0.100 -0.255 0.327 -0.053 -0.216 RESID 91 (G): 0.783 ----- -0.159 -0.305 ----- 0.105 RESID 92 (K): 0.087 -0.048 ----- -0.418 -1.563 0.426 RESID 93 (P): ----- 0.036 0.232 0.109 -0.949 ----- RESID 94 (D): 5.048 0.202 1.336 0.792 0.812 0.288 RESID 95 (S): -1.242 0.817 0.144 -1.796 1.297 0.943 RESID 96 (E): -2.521 0.503 -2.941 2.061 4.891 0.275 RESID 97 (V): 0.606 0.347 -1.477 -0.857 0.631 0.785 RESID 98 (E): 0.499 0.520 -2.203 -0.780 2.014 0.406 RESID 99 (L): 1.580 0.444 0.906 -0.773 1.482 0.925 RESID 100 (R): -0.491 0.221 1.183 0.733 1.103 1.219 RESID 101 (L): -1.513 -0.012 1.702 -1.074 -0.366 0.265 RESID 102 (S): -2.948 0.077 -0.112 0.105 0.017 0.420 RESID 103 (E): -2.430 0.030 0.307 -0.004 0.013 0.454 RESID 104 (E): 3.793 -0.160 -0.883 -0.095 -0.953 0.020 RESID 105 (G): 1.193 ----- 0.707 0.326 ----- 0.368 RESID 106 (D): 0.272 0.003 -0.169 0.696 -0.819 0.348 RESID 107 (G): 2.351 ----- 1.132 0.386 ----- 0.187 RESID 108 (T): 5.225 0.224 0.363 1.252 0.504 0.536 RESID 109 (L): 0.072 -0.010 -0.953 0.015 -0.188 0.447 RESID 110 (L): 2.624 -0.287 -0.609 1.448 2.106 0.292 RESID 111 (E): -2.491 0.430 -0.821 0.065 0.215 0.466 RESID 112 (L): -2.105 0.136 -0.741 -0.387 0.919 0.225 RESID 113 (E): -1.392 0.701 -0.502 -1.446 1.477 0.787 RESID 114 (H): 1.203 0.563 0.954 0.056 2.160 0.604 RESID 115 (A): -2.419 -0.179 -0.298 -0.260 1.411 0.936 RESID 116 (T): -1.781 0.229 -2.929 -1.991 -2.937 0.392 RESID 117 (T): -4.981 0.091 -0.385 -1.881 -0.170 -0.416 RESID 118 (S): -1.579 0.233 0.163 -1.077 -1.153 0.260 RESID 119 (E): 1.678 -0.055 0.363 0.468 0.601 -0.120 RESID 120 (Q): -2.606 0.010 -0.032 -0.361 0.022 0.094 RESID 121 (M): -1.291 0.211 -1.836 -1.259 0.153 -0.606 RESID 122 (L): -0.091 -0.204 -2.026 0.530 0.499 -0.131 RESID 123 (V): -4.170 -0.143 -1.075 0.117 0.392 -0.152 RESID 124 (E): -4.131 0.139 2.015 -0.493 0.166 -0.911 RESID 125 (V): -0.146 0.127 0.079 -1.076 -0.165 0.763 RESID 126 (G): 3.342 ----- -0.670 0.655 ----- 0.090 RESID 127 (V): -3.542 -0.333 1.251 0.978 1.021 0.018 RESID 128 (G): -1.436 ----- 1.937 -0.027 ----- -0.017 RESID 129 (W): 1.002 0.550 0.621 -0.056 0.630 0.942 RESID 130 (E): -1.092 -0.007 0.123 3.315 1.112 0.462 RESID 131 (M): -1.099 0.240 -0.152 -1.537 -2.070 0.269 RESID 132 (A): -2.989 -0.013 0.539 0.234 -0.558 -0.296 RESID 133 (L): -1.298 0.074 0.699 -0.000 0.356 0.535 RESID 134 (D): 2.219 0.164 1.380 0.723 -0.801 0.035 RESID 135 (F): 0.463 0.187 -0.044 0.073 0.371 -0.392 RESID 136 (L): 3.585 -1.100 0.156 1.178 -2.321 -0.480 RESID 137 (G): -3.094 ----- 0.079 1.089 ----- 0.523 RESID 138 (M): -2.167 -0.034 -0.589 0.455 1.796 -0.198 RESID 139 (F): -1.100 -0.192 1.111 -0.241 -0.001 0.208 RESID 140 (I): 3.810 -0.066 0.485 -0.038 -0.775 0.932 RESID 141 (R): -2.306 0.088 0.200 1.231 0.614 0.016 RESID 142 (G): 0.630 ----- 1.253 0.953 ----- 0.104 RESID 143 (D): -0.722 -0.261 -0.040 1.381 -1.480 0.026 RESID 144 (L): 2.323 0.503 ----- -2.138 1.643 -0.942 RESID 145 (P): ----- 0.193 -0.418 -1.045 -0.028 ----- RESID 146 (G): 3.223 ----- -0.384 0.474 ----- 0.081 RESID 147 (G): 0.024 ----- ----- 0.144 ----- 0.416 RESID 148 (P): ----- 0.274 0.200 0.727 0.587 ----- RESID 149 (V): 1.753 0.256 ----- -0.220 1.740 -0.009 RESID 150 (P): ----- 0.151 0.116 -1.361 0.345 ----- RESID 151 (E): 4.527 -0.122 ----- 2.385 1.436 0.368 RESID 152 (D): -1.705 0.197 0.811 -1.030 1.177 0.572 RESID 153 (A): -2.638 -0.156 1.797 0.596 -0.898 -0.042 RESID 154 (A): 0.615 0.331 1.080 -0.831 1.032 0.325 RESID 155 (E): 2.269 0.323 -1.033 -1.253 1.738 -0.519 RESID 156 (E): 2.432 0.120 -0.740 -2.888 0.387 -0.279 RESID 157 (F): 6.809 0.041 0.662 -0.757 -0.939 0.290 RESID 158 (E): 0.945 0.102 ----- -0.641 1.265 -0.165 RESID 159 (P): ----- 0.063 0.290 0.165 1.117 ----- RESID 160 (S): -2.907 0.162 ----- -0.673 0.532 0.440 RESID 161 (P): ----- 0.175 0.428 -0.202 -0.206 ----- RESID 162 (E): 0.377 0.047 -0.765 -0.311 0.427 -0.269 RESID 163 (M): 0.475 -0.167 0.992 1.103 0.165 0.147 RESID 164 (M): 0.283 -0.038 0.752 -0.959 -0.256 -0.323 RESID 165 (R): 0.333 0.179 0.389 -0.159 -0.302 0.427 RESID 166 (I): 1.094 0.293 0.847 -0.870 0.150 0.362 RESID 167 (S): 2.045 0.159 0.196 1.369 -0.122 0.211 RESID 168 (Q): 2.502 0.027 0.217 0.541 -0.431 0.082 RESID 169 (E): 1.086 0.078 1.006 0.108 0.439 0.167 RESID 170 (R): 2.410 -0.252 -0.840 1.581 0.695 0.304 RESID 171 (G): -0.129 ----- 0.103 0.562 ----- 0.432 RESID 172 (E): 0.356 0.067 0.385 0.704 -0.317 -0.051 RESID 173 (A): 0.380 0.125 2.191 0.286 -0.878 0.294 RESID 174 (W): 0.147 0.286 -0.023 0.592 1.666 0.120 RESID 175 (A): -0.518 0.037 1.262 0.935 0.100 0.883 RESID 176 (A): -1.170 0.112 1.685 0.704 -0.747 0.505 RESID 177 (L): 0.428 0.142 -0.202 0.427 0.667 -0.405 RESID 178 (V): -1.295 -0.073 0.288 0.931 0.271 0.673 RESID 179 (H): -1.080 0.359 -0.427 -1.031 -1.390 0.436 RESID 180 (S): 0.819 -0.223 2.031 1.848 -2.203 0.053 RESID 181 (G): 3.034 ----- 0.139 0.548 ----- -0.033 DATA CS_STAT_INFO N RMS: 3.147 ppm Count: 168 Average Difference: -0.174 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 199 Average Difference: -0.070 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.261 ppm Count: 166 Average Difference: 0.099 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 180 Average Difference: -0.011 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 161 Average Difference: -0.341 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 168 Average Difference: -0.188 +/- 0.468 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 122.309 3.291 RESID 2 (A): HA 4.300 4.300 4.341 -0.041 RESID 2 (A): C 177.600 177.600 178.541 -0.941 RESID 2 (A): CA 52.600 52.600 53.247 -0.647 RESID 2 (A): CB 19.200 19.200 19.116 0.084 RESID 2 (A): H 8.380 8.380 8.002 0.378 RESID 3 (S): N 115.000 115.000 115.683 -0.683 RESID 3 (S): HA 4.390 4.390 4.340 0.050 RESID 3 (S): C 175.100 175.100 174.143 0.957 RESID 3 (S): CA 58.500 58.500 58.146 0.354 RESID 3 (S): CB 63.800 63.800 62.226 1.574 RESID 3 (S): H 8.250 8.250 8.123 0.127 RESID 4 (G): N 110.700 110.700 114.868 -4.168 RESID 4 (G): C 174.000 174.000 171.952 2.048 RESID 4 (G): CA 45.400 45.400 45.554 -0.154 RESID 4 (G): H 8.390 8.390 7.791 0.599 RESID 5 (Q): N 120.100 120.100 116.444 3.656 RESID 5 (Q): HA 4.310 4.310 4.528 -0.218 RESID 5 (Q): C 175.500 175.500 173.220 2.280 RESID 5 (Q): CA 55.600 55.600 55.150 0.450 RESID 5 (Q): CB 29.700 29.700 29.280 0.420 RESID 5 (Q): H 8.190 8.190 7.696 0.494 RESID 6 (A): N 126.000 126.000 127.113 -1.113 RESID 6 (A): HA 4.360 4.360 4.626 -0.266 RESID 6 (A): C 177.300 177.300 175.989 1.311 RESID 6 (A): CA 52.300 52.300 52.816 -0.516 RESID 6 (A): CB 19.200 19.200 21.244 -2.044 RESID 6 (A): H 8.400 8.400 7.840 0.560 RESID 7 (T): N 119.200 119.200 120.501 -1.301 RESID 7 (T): HA 4.370 4.370 4.654 -0.284 RESID 7 (T): C 173.600 173.600 173.832 -0.232 RESID 7 (T): CA 63.200 63.200 61.833 1.367 RESID 7 (T): CB 70.600 70.600 69.584 1.016 RESID 7 (T): H 8.180 8.180 8.313 -0.133 RESID 8 (E): N 127.500 127.500 128.064 -0.564 RESID 8 (E): HA 4.540 4.540 4.614 -0.074 RESID 8 (E): C 174.200 174.200 174.704 -0.504 RESID 8 (E): CA 55.100 55.100 54.390 0.710 RESID 8 (E): CB 31.900 31.900 32.833 -0.933 RESID 8 (E): H 8.810 8.810 8.486 0.324 RESID 9 (R): N 122.100 122.100 124.943 -2.843 RESID 9 (R): HA 5.060 5.060 5.345 -0.285 RESID 9 (R): C 175.000 175.000 174.926 0.074 RESID 9 (R): CA 54.800 54.800 54.643 0.157 RESID 9 (R): CB 31.600 31.600 32.475 -0.875 RESID 9 (R): H 8.070 8.070 8.466 -0.396 RESID 10 (A): N 126.300 126.300 122.970 3.330 RESID 10 (A): HA 4.640 4.640 4.617 0.023 RESID 10 (A): C 173.800 173.800 174.749 -0.949 RESID 10 (A): CA 51.100 51.100 51.538 -0.438 RESID 10 (A): CB 22.800 22.800 21.367 1.433 RESID 10 (A): H 9.390 9.390 8.395 0.995 RESID 11 (L): N 117.500 117.500 118.728 -1.228 RESID 11 (L): HA 5.790 5.790 5.286 0.504 RESID 11 (L): C 178.100 178.100 176.386 1.714 RESID 11 (L): CA 53.100 53.100 53.712 -0.612 RESID 11 (L): CB 45.400 45.400 46.803 -1.403 RESID 11 (L): H 8.280 8.280 8.331 -0.051 RESID 12 (G): N 113.400 113.400 107.677 5.723 RESID 12 (G): C 174.800 174.800 172.294 2.506 RESID 12 (G): CA 44.500 44.500 45.657 -1.157 RESID 12 (G): H 8.830 8.830 8.903 -0.073 RESID 13 (R): N 119.600 119.600 119.499 0.101 RESID 13 (R): HA 5.040 5.040 4.685 0.355 RESID 13 (R): C 174.900 174.900 174.488 0.412 RESID 13 (R): CA 55.800 55.800 54.741 1.059 RESID 13 (R): CB 33.600 33.600 32.981 0.619 RESID 13 (R): H 8.160 8.160 8.311 -0.151 RESID 14 (R): N 121.900 121.900 120.262 1.638 RESID 14 (R): HA 4.530 4.530 4.481 0.049 RESID 14 (R): C 174.000 174.000 174.418 -0.418 RESID 14 (R): CA 55.200 55.200 55.933 -0.733 RESID 14 (R): CB 34.700 34.700 32.932 1.768 RESID 14 (R): H 8.780 8.780 8.889 -0.109 RESID 15 (T): N 121.700 121.700 122.312 -0.612 RESID 15 (T): HA 4.420 4.420 4.687 -0.267 RESID 15 (T): C 173.700 173.700 174.931 -1.231 RESID 15 (T): CA 63.600 63.600 62.576 1.024 RESID 15 (T): CB 68.600 68.600 68.311 0.289 RESID 15 (T): H 8.800 8.800 8.493 0.307 RESID 16 (I): N 124.200 124.200 123.777 0.423 RESID 16 (I): HA 4.940 4.940 4.675 0.265 RESID 16 (I): CA 59.300 59.300 58.356 0.944 RESID 16 (I): CB 38.200 38.200 37.474 0.726 RESID 16 (I): H 8.420 8.420 7.826 0.594 RESID 17 (P): HA 4.180 4.180 4.147 0.033 RESID 17 (P): C 178.100 178.100 177.365 0.735 RESID 17 (P): CA 67.200 67.200 65.138 2.062 RESID 17 (P): CB 30.700 30.700 31.529 -0.829 RESID 18 (A): N 114.800 114.800 119.946 -5.146 RESID 18 (A): HA 4.270 4.270 4.274 -0.004 RESID 18 (A): C 177.000 177.000 177.485 -0.485 RESID 18 (A): CA 53.100 53.100 53.351 -0.251 RESID 18 (A): CB 19.500 19.500 19.397 0.103 RESID 18 (A): H 8.060 8.060 8.115 -0.055 RESID 19 (G): N 107.100 107.100 104.935 2.165 RESID 19 (G): C 171.900 171.900 172.168 -0.268 RESID 19 (G): CA 44.000 44.000 44.681 -0.681 RESID 19 (G): H 8.140 8.140 7.388 0.752 RESID 20 (E): N 120.000 120.000 120.875 -0.875 RESID 20 (E): HA 4.320 4.320 4.086 0.234 RESID 20 (E): C 175.600 175.600 175.775 -0.175 RESID 20 (E): CA 57.300 57.300 57.169 0.132 RESID 20 (E): CB 29.100 29.100 29.342 -0.242 RESID 20 (E): H 8.380 8.380 8.488 -0.108 RESID 21 (A): N 129.500 129.500 127.448 2.052 RESID 21 (A): HA 4.610 4.610 4.654 -0.044 RESID 21 (A): C 177.200 177.200 175.859 1.341 RESID 21 (A): CA 51.200 51.200 50.776 0.424 RESID 21 (A): CB 22.500 22.500 21.932 0.568 RESID 21 (A): H 8.660 8.660 8.100 0.560 RESID 22 (R): N 120.400 120.400 121.157 -0.757 RESID 22 (R): HA 4.950 4.950 4.409 0.541 RESID 22 (R): C 173.400 173.400 175.180 -1.780 RESID 22 (R): CA 55.500 55.500 55.301 0.199 RESID 22 (R): CB 32.500 32.500 32.194 0.306 RESID 22 (R): H 8.090 8.090 8.159 -0.069 RESID 23 (S): N 113.800 113.800 116.824 -3.024 RESID 23 (S): HA 5.560 5.560 5.434 0.126 RESID 23 (S): C 174.500 174.500 173.800 0.700 RESID 23 (S): CA 55.600 55.600 56.137 -0.537 RESID 23 (S): CB 67.300 67.300 66.226 1.074 RESID 23 (S): H 8.080 8.080 8.221 -0.141 RESID 24 (I): N 112.700 112.700 118.732 -6.032 RESID 24 (I): HA 4.950 4.950 4.668 0.282 RESID 24 (I): C 175.400 175.400 174.494 0.906 RESID 24 (I): CA 58.300 58.300 60.085 -1.785 RESID 24 (I): CB 39.900 39.900 39.380 0.520 RESID 24 (I): H 7.980 7.980 8.337 -0.357 RESID 25 (I): N 121.800 121.800 125.789 -3.989 RESID 25 (I): HA 4.960 4.960 4.532 0.428 RESID 25 (I): C 174.800 174.800 174.658 0.142 RESID 25 (I): CA 60.700 60.700 60.103 0.597 RESID 25 (I): CB 41.300 41.300 40.567 0.733 RESID 25 (I): H 8.960 8.960 8.133 0.827 RESID 26 (I): N 127.900 127.900 128.208 -0.308 RESID 26 (I): HA 4.770 4.770 4.589 0.181 RESID 26 (I): C 175.000 175.000 174.901 0.099 RESID 26 (I): CA 59.900 59.900 60.473 -0.573 RESID 26 (I): CB 42.100 42.100 38.641 3.459 RESID 26 (I): H 9.210 9.210 8.600 0.610 RESID 27 (R): N 124.100 124.100 127.500 -3.400 RESID 27 (R): HA 5.850 5.850 5.291 0.559 RESID 27 (R): C 176.200 176.200 175.552 0.648 RESID 27 (R): CA 54.100 54.100 54.737 -0.637 RESID 27 (R): CB 32.900 32.900 32.463 0.437 RESID 27 (R): H 8.670 8.670 9.007 -0.337 RESID 28 (Q): N 122.900 122.900 120.865 2.035 RESID 28 (Q): HA 4.710 4.710 4.901 -0.191 RESID 28 (Q): C 173.200 173.200 173.799 -0.599 RESID 28 (Q): CA 54.400 54.400 55.228 -0.828 RESID 28 (Q): CB 35.200 35.200 33.192 2.008 RESID 28 (Q): H 9.310 9.310 8.604 0.706 RESID 29 (R): N 121.400 121.400 127.132 -5.732 RESID 29 (R): HA 5.260 5.260 4.906 0.354 RESID 29 (R): C 175.400 175.400 174.814 0.586 RESID 29 (R): CA 55.100 55.100 54.242 0.858 RESID 29 (R): CB 32.500 32.500 30.762 1.738 RESID 29 (R): H 8.510 8.510 8.140 0.370 RESID 30 (Y): N 120.000 120.000 124.982 -4.982 RESID 30 (Y): HA 4.600 4.600 4.457 0.143 RESID 30 (Y): C 175.600 175.600 175.938 -0.338 RESID 30 (Y): CA 56.900 56.900 57.977 -1.077 RESID 30 (Y): CB 42.700 42.700 39.725 2.975 RESID 30 (Y): H 9.140 9.140 8.985 0.155 RESID 31 (D): N 126.400 126.400 123.586 2.814 RESID 31 (D): HA 4.880 4.880 4.590 0.290 RESID 31 (D): C 174.500 174.500 174.744 -0.244 RESID 31 (D): CA 53.200 53.200 53.950 -0.750 RESID 31 (D): CB 39.200 39.200 39.920 -0.720 RESID 31 (D): H 9.140 9.140 8.461 0.679 RESID 32 (A): N 123.100 123.100 122.452 0.648 RESID 32 (A): HA 4.690 4.690 4.702 -0.012 RESID 32 (A): CA 50.100 50.100 49.649 0.451 RESID 32 (A): CB 20.200 20.200 20.465 -0.265 RESID 32 (A): H 7.770 7.770 7.528 0.242 RESID 33 (P): HA 4.650 4.650 4.529 0.121 RESID 33 (P): C 178.100 178.100 177.291 0.809 RESID 33 (P): CA 62.000 62.000 62.772 -0.772 RESID 33 (P): CB 33.000 33.000 33.095 -0.095 RESID 34 (V): N 123.500 123.500 120.281 3.219 RESID 34 (V): HA 3.960 3.960 3.771 0.189 RESID 34 (V): C 177.500 177.500 178.132 -0.632 RESID 34 (V): CA 66.000 66.000 65.838 0.162 RESID 34 (V): CB 32.000 32.000 31.820 0.180 RESID 34 (V): H 8.570 8.570 8.573 -0.003 RESID 35 (D): N 116.200 116.200 119.772 -3.572 RESID 35 (D): HA 4.290 4.290 4.219 0.071 RESID 35 (D): C 178.800 178.800 178.357 0.443 RESID 35 (D): CA 57.500 57.500 58.586 -1.086 RESID 35 (D): CB 40.400 40.400 40.122 0.278 RESID 35 (D): H 8.520 8.520 8.732 -0.212 RESID 36 (E): N 120.100 120.100 120.098 0.002 RESID 36 (E): HA 4.260 4.260 4.171 0.089 RESID 36 (E): C 179.000 179.000 178.567 0.433 RESID 36 (E): CA 58.400 58.400 58.837 -0.437 RESID 36 (E): CB 29.700 29.700 29.268 0.432 RESID 36 (E): H 7.360 7.360 8.239 -0.879 RESID 37 (V): N 121.800 121.800 120.060 1.740 RESID 37 (V): HA 3.370 3.370 3.447 -0.077 RESID 37 (V): C 177.100 177.100 177.802 -0.702 RESID 37 (V): CA 66.900 66.900 65.934 0.966 RESID 37 (V): CB 31.000 31.000 31.116 -0.116 RESID 37 (V): H 7.680 7.680 7.770 -0.090 RESID 38 (W): N 119.800 119.800 121.812 -2.012 RESID 38 (W): HA 3.990 3.990 4.162 -0.172 RESID 38 (W): C 180.700 180.700 178.455 2.245 RESID 38 (W): CA 60.900 60.900 61.075 -0.174 RESID 38 (W): CB 29.300 29.300 29.456 -0.156 RESID 38 (W): H 9.160 9.160 8.107 1.053 RESID 39 (S): N 116.100 116.100 115.939 0.161 RESID 39 (S): HA 4.010 4.010 4.265 -0.255 RESID 39 (S): C 175.700 175.700 176.790 -1.090 RESID 39 (S): CA 62.700 62.700 61.826 0.874 RESID 39 (S): CB 62.700 62.700 63.124 -0.424 RESID 39 (S): H 8.230 8.230 8.018 0.212 RESID 40 (A): N 122.300 122.300 124.086 -1.786 RESID 40 (A): HA 4.020 4.020 4.216 -0.196 RESID 40 (A): C 176.700 176.700 178.968 -2.268 RESID 40 (A): CA 55.200 55.200 55.250 -0.050 RESID 40 (A): CB 18.800 18.800 18.343 0.457 RESID 40 (A): H 7.770 7.770 8.619 -0.849 RESID 41 (C): N 109.400 109.400 113.173 -3.773 RESID 41 (C): HA 4.510 4.510 4.643 -0.133 RESID 41 (C): C 172.200 172.200 176.192 -3.992 RESID 41 (C): CA 61.100 61.100 61.403 -0.303 RESID 41 (C): CB 29.800 29.800 27.485 2.315 RESID 41 (C): H 7.080 7.080 7.786 -0.706 RESID 42 (T): N 100.100 100.100 110.542 -10.442 RESID 42 (T): HA 4.240 4.240 4.248 -0.008 RESID 42 (T): C 173.500 173.500 174.639 -1.139 RESID 42 (T): CA 62.200 62.200 61.824 0.376 RESID 42 (T): CB 71.800 71.800 70.049 1.751 RESID 42 (T): H 6.800 6.800 7.355 -0.555 RESID 43 (D): N 123.000 123.000 125.899 -2.899 RESID 43 (D): HA 5.080 5.080 4.858 0.222 RESID 43 (D): CA 50.600 50.600 53.535 -2.935 RESID 43 (D): CB 42.000 42.000 40.825 1.175 RESID 43 (D): H 8.040 8.040 7.897 0.143 RESID 44 (P): HA 3.960 3.960 4.096 -0.136 RESID 44 (P): C 176.300 176.300 178.110 -1.810 RESID 44 (P): CA 65.900 65.900 65.657 0.243 RESID 44 (P): CB 32.700 32.700 31.976 0.724 RESID 45 (N): N 112.700 112.700 115.463 -2.763 RESID 45 (N): HA 4.520 4.520 4.429 0.091 RESID 45 (N): C 175.900 175.900 177.256 -1.356 RESID 45 (N): CA 55.100 55.100 55.573 -0.473 RESID 45 (N): CB 38.900 38.900 38.270 0.630 RESID 45 (N): H 8.160 8.160 8.566 -0.406 RESID 46 (R): N 117.700 117.700 118.244 -0.544 RESID 46 (R): HA 4.250 4.250 4.154 0.096 RESID 46 (R): C 177.100 177.100 178.652 -1.552 RESID 46 (R): CA 58.400 58.400 58.829 -0.429 RESID 46 (R): CB 31.800 31.800 30.142 1.658 RESID 46 (R): H 7.940 7.940 8.310 -0.370 RESID 47 (I): N 120.100 120.100 119.782 0.318 RESID 47 (I): HA 3.420 3.420 3.128 0.292 RESID 47 (I): C 177.400 177.400 177.306 0.094 RESID 47 (I): CA 64.400 64.400 64.440 -0.040 RESID 47 (I): CB 39.500 39.500 37.759 1.741 RESID 47 (I): H 8.610 8.610 7.908 0.702 RESID 48 (N): N 112.100 112.100 116.577 -4.477 RESID 48 (N): HA 3.780 3.780 4.477 -0.697 RESID 48 (N): C 175.300 175.300 176.316 -1.016 RESID 48 (N): CA 54.400 54.400 54.800 -0.400 RESID 48 (N): CB 38.200 38.200 37.781 0.419 RESID 48 (N): H 7.440 7.440 7.989 -0.549 RESID 49 (R): N 115.600 115.600 118.833 -3.233 RESID 49 (R): HA 4.120 4.120 4.258 -0.138 RESID 49 (R): C 174.700 174.700 176.617 -1.917 RESID 49 (R): CA 55.900 55.900 57.560 -1.660 RESID 49 (R): CB 29.900 29.900 30.406 -0.506 RESID 49 (R): H 7.370 7.370 7.483 -0.113 RESID 50 (W): N 112.500 112.500 115.084 -2.584 RESID 50 (W): HA 4.860 4.860 4.771 0.089 RESID 50 (W): C 173.400 173.400 174.236 -0.836 RESID 50 (W): CA 55.800 55.800 55.782 0.018 RESID 50 (W): CB 31.500 31.500 30.447 1.053 RESID 50 (W): H 6.860 6.860 7.343 -0.483 RESID 51 (F): N 126.400 126.400 117.668 8.732 RESID 51 (F): HA 4.690 4.690 4.440 0.250 RESID 51 (F): C 173.000 173.000 173.143 -0.143 RESID 51 (F): CA 55.000 55.000 56.807 -1.807 RESID 51 (F): CB 37.600 37.600 41.214 -3.614 RESID 51 (F): H 7.830 7.830 7.260 0.570 RESID 52 (I): N 126.800 126.800 121.611 5.189 RESID 52 (I): HA 3.760 3.760 3.947 -0.187 RESID 52 (I): C 172.600 172.600 174.639 -2.039 RESID 52 (I): CA 59.900 59.900 60.607 -0.707 RESID 52 (I): CB 41.600 41.600 38.030 3.570 RESID 52 (I): H 6.010 6.010 7.143 -1.133 RESID 53 (E): N 124.400 124.400 129.928 -5.528 RESID 53 (E): HA 3.850 3.850 4.311 -0.461 RESID 53 (E): CA 54.800 54.800 54.056 0.744 RESID 53 (E): CB 31.700 31.700 30.183 1.517 RESID 53 (E): H 8.280 8.280 8.492 -0.212 RESID 54 (P): HA 4.920 4.920 4.729 0.191 RESID 54 (P): C 175.500 175.500 176.295 -0.795 RESID 54 (P): CA 62.000 62.000 62.235 -0.235 RESID 54 (P): CB 31.800 31.800 32.461 -0.661 RESID 55 (K): N 120.200 120.200 124.466 -4.266 RESID 55 (K): HA 4.780 4.780 4.574 0.206 RESID 55 (K): C 176.000 176.000 176.156 -0.156 RESID 55 (K): CA 54.200 54.200 55.606 -1.406 RESID 55 (K): CB 35.300 35.300 34.385 0.915 RESID 55 (K): H 8.370 8.370 8.531 -0.161 RESID 56 (G): N 109.400 109.400 109.412 -0.012 RESID 56 (G): C 171.400 171.400 173.597 -2.197 RESID 56 (G): CA 45.400 45.400 44.767 0.633 RESID 56 (G): H 8.640 8.640 7.933 0.707 RESID 57 (D): N 123.800 123.800 120.698 3.102 RESID 57 (D): HA 4.900 4.900 4.603 0.297 RESID 57 (D): C 175.600 175.600 177.244 -1.644 RESID 57 (D): CA 52.400 52.400 54.716 -2.316 RESID 57 (D): CB 40.700 40.700 41.572 -0.872 RESID 57 (D): H 7.790 7.790 8.449 -0.659 RESID 58 (L): N 122.800 122.800 113.742 9.058 RESID 58 (L): HA 4.270 4.270 4.029 0.241 RESID 58 (L): C 173.700 173.700 176.405 -2.705 RESID 58 (L): CA 54.500 54.500 56.306 -1.806 RESID 58 (L): CB 38.300 38.300 40.704 -2.404 RESID 58 (L): H 8.330 8.330 7.926 0.404 RESID 59 (R): N 121.800 121.800 118.279 3.521 RESID 59 (R): HA 4.710 4.710 4.515 0.195 RESID 59 (R): CA 54.100 54.100 53.673 0.427 RESID 59 (R): CB 31.800 31.800 31.065 0.735 RESID 59 (R): H 8.120 8.120 7.550 0.570 RESID 60 (E): N 122.800 122.800 121.328 1.472 RESID 60 (E): HA 3.870 3.870 4.022 -0.152 RESID 60 (E): C 177.200 177.200 177.026 0.174 RESID 60 (E): CA 60.000 60.000 57.977 2.023 RESID 60 (E): CB 30.200 30.200 28.963 1.236 RESID 60 (E): H 9.130 9.130 8.849 0.281 RESID 61 (G): N 117.100 117.100 114.697 2.403 RESID 61 (G): C 174.900 174.900 174.337 0.563 RESID 61 (G): CA 45.600 45.600 44.644 0.956 RESID 61 (G): H 8.710 8.710 8.347 0.363 RESID 62 (G): N 110.300 110.300 110.073 0.227 RESID 62 (G): C 174.200 174.200 172.458 1.742 RESID 62 (G): CA 43.400 43.400 44.030 -0.630 RESID 62 (G): H 8.760 8.760 8.194 0.566 RESID 63 (N): N 117.800 117.800 115.806 1.994 RESID 63 (N): HA 5.490 5.490 5.063 0.427 RESID 63 (N): C 171.400 171.400 174.003 -2.603 RESID 63 (N): CA 52.900 52.900 52.012 0.888 RESID 63 (N): CB 41.500 41.500 41.532 -0.032 RESID 63 (N): H 8.890 8.890 8.238 0.652 RESID 64 (F): N 113.500 113.500 117.069 -3.569 RESID 64 (F): HA 5.500 5.500 5.705 -0.205 RESID 64 (F): C 173.200 173.200 173.917 -0.717 RESID 64 (F): CA 55.900 55.900 55.080 0.820 RESID 64 (F): CB 44.600 44.600 42.272 2.328 RESID 64 (F): H 8.700 8.700 8.700 0.000 RESID 65 (A): N 122.200 122.200 122.304 -0.104 RESID 65 (A): HA 4.350 4.350 4.346 0.004 RESID 65 (A): C 176.000 176.000 175.742 0.258 RESID 65 (A): CA 52.500 52.500 51.801 0.699 RESID 65 (A): CB 21.800 21.800 20.508 1.292 RESID 65 (A): H 8.690 8.690 8.225 0.465 RESID 66 (L): N 123.800 123.800 125.221 -1.421 RESID 66 (L): HA 4.520 4.520 4.274 0.246 RESID 66 (L): C 175.800 175.800 178.305 -2.505 RESID 66 (L): CA 52.500 52.500 54.099 -1.599 RESID 66 (L): CB 42.400 42.400 42.424 -0.024 RESID 66 (L): H 8.350 8.350 8.477 -0.127 RESID 67 (Q): N 127.400 127.400 118.877 8.523 RESID 67 (Q): HA 3.900 3.900 4.081 -0.181 RESID 67 (Q): C 176.600 176.600 175.798 0.802 RESID 67 (Q): CA 57.800 57.800 57.127 0.673 RESID 67 (Q): CB 28.000 28.000 28.887 -0.887 RESID 67 (Q): H 8.590 8.590 8.476 0.114 RESID 68 (G): N 114.800 114.800 105.529 9.271 RESID 68 (G): C 173.700 173.700 173.018 0.682 RESID 68 (G): CA 45.700 45.700 44.894 0.806 RESID 68 (G): H 8.920 8.920 7.749 1.171 RESID 69 (N): N 124.000 124.000 118.172 5.828 RESID 69 (N): HA 4.600 4.600 4.636 -0.036 RESID 69 (N): C 173.300 173.300 173.014 0.286 RESID 69 (N): CA 52.900 52.900 53.418 -0.518 RESID 69 (N): CB 41.600 41.600 39.989 1.611 RESID 69 (N): H 8.360 8.360 8.210 0.150 RESID 70 (A): N 127.200 127.200 119.296 7.904 RESID 70 (A): HA 4.170 4.170 4.473 -0.303 RESID 70 (A): C 174.500 174.500 174.558 -0.058 RESID 70 (A): CA 52.500 52.500 50.798 1.702 RESID 70 (A): CB 18.600 18.600 21.152 -2.552 RESID 70 (A): H 8.930 8.930 7.477 1.453 RESID 71 (S): N 111.000 111.000 113.317 -2.317 RESID 71 (S): HA 4.170 4.170 4.169 0.001 RESID 71 (S): C 170.900 170.900 172.984 -2.084 RESID 71 (S): CA 56.300 56.300 57.153 -0.853 RESID 71 (S): CB 66.600 66.600 65.609 0.991 RESID 71 (S): H 7.980 7.980 7.900 0.080 RESID 72 (G): N 102.700 102.700 109.020 -6.320 RESID 72 (G): C 171.700 171.700 171.379 0.321 RESID 72 (G): CA 46.200 46.200 44.456 1.744 RESID 72 (G): H 6.940 6.940 7.185 -0.245 RESID 73 (D): N 117.900 117.900 119.118 -1.218 RESID 73 (D): HA 5.430 5.430 4.936 0.494 RESID 73 (D): C 176.100 176.100 176.485 -0.385 RESID 73 (D): CA 52.700 52.700 53.834 -1.134 RESID 73 (D): CB 43.600 43.600 42.721 0.879 RESID 73 (D): H 8.770 8.770 8.388 0.382 RESID 74 (I): N 120.200 120.200 122.661 -2.461 RESID 74 (I): HA 4.530 4.530 4.312 0.218 RESID 74 (I): C 175.600 175.600 176.661 -1.061 RESID 74 (I): CA 61.700 61.700 59.350 2.350 RESID 74 (I): CB 36.700 36.700 35.670 1.030 RESID 74 (I): H 8.060 8.060 8.455 -0.395 RESID 75 (L): N 130.400 130.400 127.928 2.472 RESID 75 (L): HA 4.330 4.330 4.155 0.175 RESID 75 (L): C 178.100 178.100 177.464 0.636 RESID 75 (L): CA 57.000 57.000 57.298 -0.298 RESID 75 (L): CB 42.000 42.000 42.562 -0.562 RESID 75 (L): H 8.710 8.710 8.178 0.532 RESID 76 (R): N 115.700 115.700 113.416 2.284 RESID 76 (R): HA 4.840 4.840 4.680 0.160 RESID 76 (R): C 174.900 174.900 173.658 1.242 RESID 76 (R): CA 54.700 54.700 55.086 -0.386 RESID 76 (R): CB 33.900 33.900 32.866 1.034 RESID 76 (R): H 8.130 8.130 7.881 0.249 RESID 77 (C): N 127.100 127.100 118.664 8.436 RESID 77 (C): HA 5.130 5.130 5.278 -0.148 RESID 77 (C): C 171.700 171.700 174.030 -2.330 RESID 77 (C): CA 54.600 54.600 56.963 -2.363 RESID 77 (C): CB 33.000 33.000 31.091 1.909 RESID 77 (C): H 10.630 10.630 9.071 1.559 RESID 78 (E): N 128.200 128.200 123.262 4.938 RESID 78 (E): HA 4.950 4.950 4.816 0.134 RESID 78 (E): CA 52.100 52.100 53.183 -1.083 RESID 78 (E): CB 30.500 30.500 31.658 -1.158 RESID 78 (E): H 9.460 9.460 9.043 0.417 RESID 79 (P): HA 2.780 2.780 3.670 -0.890 RESID 79 (P): CA 60.500 60.500 61.133 -0.633 RESID 79 (P): CB 31.600 31.600 31.270 0.330 RESID 80 (P): HA 2.250 2.250 3.081 -0.831 RESID 80 (P): C 171.400 171.400 175.871 -4.471 RESID 80 (P): CA 63.700 63.700 61.618 2.082 RESID 80 (P): CB 30.500 30.500 32.254 -1.754 RESID 81 (R): N 113.700 113.700 119.662 -5.962 RESID 81 (R): HA 4.700 4.700 4.079 0.621 RESID 81 (R): C 176.500 176.500 175.515 0.985 RESID 81 (R): CA 57.400 57.400 57.821 -0.421 RESID 81 (R): CB 34.200 34.200 31.503 2.697 RESID 81 (R): H 7.640 7.640 7.465 0.175 RESID 82 (R): N 121.000 121.000 117.968 3.032 RESID 82 (R): HA 5.700 5.700 5.551 0.149 RESID 82 (R): C 172.700 172.700 173.875 -1.175 RESID 82 (R): CA 55.900 55.900 54.503 1.397 RESID 82 (R): CB 34.100 34.100 34.149 -0.049 RESID 82 (R): H 7.710 7.710 8.078 -0.368 RESID 83 (L): N 130.800 130.800 127.877 2.923 RESID 83 (L): HA 5.250 5.250 4.964 0.286 RESID 83 (L): C 174.000 174.000 174.472 -0.472 RESID 83 (L): CA 53.700 53.700 54.297 -0.597 RESID 83 (L): CB 47.100 47.100 45.819 1.281 RESID 83 (L): H 9.080 9.080 9.101 -0.021 RESID 84 (T): N 124.200 124.200 124.931 -0.731 RESID 84 (T): HA 5.340 5.340 5.382 -0.042 RESID 84 (T): C 174.100 174.100 174.015 0.085 RESID 84 (T): CA 62.700 62.700 61.563 1.137 RESID 84 (T): CB 69.600 69.600 69.471 0.129 RESID 84 (T): H 9.310 9.310 8.523 0.787 RESID 85 (I): N 121.600 121.600 123.222 -1.622 RESID 85 (I): HA 5.630 5.630 5.147 0.483 RESID 85 (I): C 175.000 175.000 174.447 0.553 RESID 85 (I): CA 59.300 59.300 58.474 0.826 RESID 85 (I): CB 40.900 40.900 40.972 -0.072 RESID 85 (I): H 9.700 9.700 8.123 1.577 RESID 86 (S): N 117.900 117.900 115.260 2.640 RESID 86 (S): HA 5.270 5.270 5.003 0.267 RESID 86 (S): C 172.200 172.200 173.628 -1.428 RESID 86 (S): CA 57.600 57.600 58.122 -0.522 RESID 86 (S): CB 65.700 65.700 65.039 0.661 RESID 86 (S): H 9.290 9.290 8.617 0.673 RESID 87 (W): N 120.000 120.000 127.451 -7.451 RESID 87 (W): HA 5.130 5.130 5.213 -0.083 RESID 87 (W): C 175.500 175.500 173.918 1.582 RESID 87 (W): CA 57.900 57.900 56.683 1.217 RESID 87 (W): CB 31.500 31.500 32.333 -0.833 RESID 87 (W): H 7.790 7.790 9.275 -1.485 RESID 88 (V): N 132.200 132.200 129.785 2.415 RESID 88 (V): HA 4.460 4.460 4.371 0.089 RESID 88 (V): C 175.100 175.100 174.588 0.512 RESID 88 (V): CA 62.000 62.000 60.748 1.252 RESID 88 (V): CB 32.500 32.500 31.282 1.218 RESID 88 (V): H 9.620 9.620 8.053 1.567 RESID 89 (Y): N 130.300 130.300 129.087 1.213 RESID 89 (Y): HA 4.440 4.440 4.651 -0.211 RESID 89 (Y): C 173.900 173.900 175.951 -2.051 RESID 89 (Y): CA 56.800 56.800 56.426 0.374 RESID 89 (Y): CB 42.100 42.100 41.123 0.977 RESID 89 (Y): H 9.670 9.670 8.379 1.291 RESID 90 (E): N 127.100 127.100 123.715 3.385 RESID 90 (E): HA 3.940 3.940 3.932 0.008 RESID 90 (E): C 176.700 176.700 176.695 0.005 RESID 90 (E): CA 58.300 58.300 57.747 0.553 RESID 90 (E): CB 29.200 29.200 28.655 0.545 RESID 90 (E): H 8.080 8.080 7.431 0.649 RESID 91 (G): N 113.100 113.100 111.593 1.507 RESID 91 (G): C 173.900 173.900 174.512 -0.612 RESID 91 (G): CA 45.200 45.200 45.880 -0.680 RESID 91 (G): H 8.850 8.850 8.519 0.331 RESID 92 (K): N 120.100 120.100 121.687 -1.587 RESID 92 (K): HA 4.990 4.990 4.921 0.069 RESID 92 (K): CA 52.500 52.500 52.898 -0.398 RESID 92 (K): CB 33.200 33.200 33.100 0.100 RESID 92 (K): H 8.270 8.270 7.542 0.728 RESID 93 (P): HA 4.620 4.620 4.579 0.041 RESID 93 (P): C 176.700 176.700 176.595 0.105 RESID 93 (P): CA 62.400 62.400 62.381 0.019 RESID 93 (P): CB 31.400 31.400 32.297 -0.897 RESID 94 (D): N 124.500 124.500 118.572 5.928 RESID 94 (D): HA 4.860 4.860 4.930 -0.070 RESID 94 (D): C 177.100 177.100 176.416 0.684 RESID 94 (D): CA 55.900 55.900 55.975 -0.075 RESID 94 (D): CB 40.500 40.500 41.565 -1.065 RESID 94 (D): H 8.850 8.850 8.478 0.372 RESID 95 (S): N 118.600 118.600 115.697 2.903 RESID 95 (S): HA 5.280 5.280 4.962 0.318 RESID 95 (S): C 173.700 173.700 172.315 1.385 RESID 95 (S): CA 57.900 57.900 56.885 1.015 RESID 95 (S): CB 65.600 65.600 67.148 -1.548 RESID 95 (S): H 9.260 9.260 8.551 0.709 RESID 96 (E): N 124.100 124.100 122.410 1.690 RESID 96 (E): HA 5.180 5.180 4.867 0.313 RESID 96 (E): C 172.400 172.400 175.085 -2.685 RESID 96 (E): CA 57.200 57.200 54.500 2.700 RESID 96 (E): CB 36.100 36.100 32.463 3.637 RESID 96 (E): H 8.620 8.620 8.354 0.266 RESID 97 (V): N 128.100 128.100 127.939 0.161 RESID 97 (V): HA 4.770 4.770 4.076 0.694 RESID 97 (V): C 173.100 173.100 174.617 -1.517 RESID 97 (V): CA 60.100 60.100 61.718 -1.618 RESID 97 (V): CB 34.200 34.200 32.701 1.499 RESID 97 (V): H 9.180 9.180 8.306 0.874 RESID 98 (E): N 126.200 126.200 127.327 -1.127 RESID 98 (E): HA 5.580 5.580 4.638 0.942 RESID 98 (E): C 172.100 172.100 174.336 -2.236 RESID 98 (E): CA 54.200 54.200 54.464 -0.264 RESID 98 (E): CB 35.200 35.200 31.558 3.642 RESID 98 (E): H 9.300 9.300 8.798 0.502 RESID 99 (L): N 128.600 128.600 127.516 1.084 RESID 99 (L): HA 5.080 5.080 4.513 0.567 RESID 99 (L): C 175.100 175.100 174.219 0.881 RESID 99 (L): CA 52.700 52.700 53.727 -1.027 RESID 99 (L): CB 46.400 46.400 44.249 2.151 RESID 99 (L): H 9.330 9.330 8.774 0.556 RESID 100 (R): N 124.700 124.700 127.852 -3.152 RESID 100 (R): HA 5.390 5.390 5.133 0.257 RESID 100 (R): C 175.400 175.400 174.238 1.162 RESID 100 (R): CA 54.600 54.600 54.446 0.154 RESID 100 (R): CB 34.100 34.100 33.786 0.314 RESID 100 (R): H 9.430 9.430 8.407 1.023 RESID 101 (L): N 122.900 122.900 126.666 -3.766 RESID 101 (L): HA 5.620 5.620 5.599 0.021 RESID 101 (L): C 177.100 177.100 175.401 1.699 RESID 101 (L): CA 53.000 53.000 53.558 -0.558 RESID 101 (L): CB 44.900 44.900 45.962 -1.062 RESID 101 (L): H 9.120 9.120 8.707 0.413 RESID 102 (S): N 113.800 113.800 115.909 -2.109 RESID 102 (S): HA 4.690 4.690 4.701 -0.011 RESID 102 (S): C 172.700 172.700 172.561 0.139 RESID 102 (S): CA 57.000 57.000 56.328 0.672 RESID 102 (S): CB 65.700 65.700 65.652 0.048 RESID 102 (S): H 8.770 8.770 8.766 0.004 RESID 103 (E): N 123.400 123.400 121.423 1.977 RESID 103 (E): HA 4.440 4.440 4.614 -0.174 RESID 103 (E): C 176.600 176.600 175.451 1.149 RESID 103 (E): CA 57.500 57.500 55.669 1.831 RESID 103 (E): CB 30.200 30.200 31.207 -1.007 RESID 103 (E): H 9.200 9.200 8.530 0.670 RESID 104 (E): N 126.500 126.500 126.639 -0.139 RESID 104 (E): HA 4.450 4.450 4.699 -0.249 RESID 104 (E): C 175.600 175.600 176.368 -0.768 RESID 104 (E): CA 55.700 55.700 55.376 0.324 RESID 104 (E): CB 31.300 31.300 31.872 -0.572 RESID 104 (E): H 8.110 8.110 8.713 -0.603 RESID 105 (G): N 118.000 118.000 116.039 1.961 RESID 105 (G): C 174.700 174.700 174.616 0.084 RESID 105 (G): CA 47.100 47.100 47.338 -0.238 RESID 105 (G): H 9.030 9.030 8.917 0.113 RESID 106 (D): N 126.200 126.200 125.999 0.201 RESID 106 (D): HA 4.750 4.750 4.913 -0.163 RESID 106 (D): C 175.600 175.600 175.387 0.213 RESID 106 (D): CA 54.300 54.300 53.662 0.638 RESID 106 (D): CB 40.800 40.800 42.129 -1.329 RESID 106 (D): H 8.800 8.800 8.502 0.298 RESID 107 (G): N 109.500 109.500 106.462 3.038 RESID 107 (G): C 174.400 174.400 172.542 1.858 RESID 107 (G): CA 44.800 44.800 44.357 0.443 RESID 107 (G): H 8.040 8.040 7.823 0.217 RESID 108 (T): N 120.400 120.400 115.315 5.085 RESID 108 (T): HA 4.970 4.970 5.169 -0.199 RESID 108 (T): C 173.000 173.000 172.943 0.057 RESID 108 (T): CA 63.500 63.500 61.486 2.014 RESID 108 (T): CB 73.000 73.000 72.097 0.903 RESID 108 (T): H 9.010 9.010 8.555 0.455 RESID 109 (L): N 129.000 129.000 126.262 2.738 RESID 109 (L): HA 4.790 4.790 5.020 -0.230 RESID 109 (L): C 173.500 173.500 174.457 -0.957 RESID 109 (L): CA 54.300 54.300 53.503 0.797 RESID 109 (L): CB 42.900 42.900 45.018 -2.118 RESID 109 (L): H 9.410 9.410 8.362 1.048 RESID 110 (L): N 132.200 132.200 128.712 3.488 RESID 110 (L): HA 4.820 4.820 5.346 -0.526 RESID 110 (L): C 174.100 174.100 174.915 -0.815 RESID 110 (L): CA 54.900 54.900 53.621 1.279 RESID 110 (L): CB 45.300 45.300 44.520 0.780 RESID 110 (L): H 9.430 9.430 8.792 0.638 RESID 111 (E): N 125.800 125.800 126.565 -0.765 RESID 111 (E): HA 5.530 5.530 4.885 0.645 RESID 111 (E): C 173.500 173.500 175.007 -1.507 RESID 111 (E): CA 54.500 54.500 54.800 -0.300 RESID 111 (E): CB 33.100 33.100 31.034 2.066 RESID 111 (E): H 8.970 8.970 8.623 0.347 RESID 112 (L): N 127.300 127.300 128.214 -0.914 RESID 112 (L): HA 5.030 5.030 5.062 -0.032 RESID 112 (L): C 173.700 173.700 174.985 -1.285 RESID 112 (L): CA 53.200 53.200 53.314 -0.114 RESID 112 (L): CB 45.400 45.400 44.079 1.321 RESID 112 (L): H 8.950 8.950 8.878 0.072 RESID 113 (E): N 127.900 127.900 128.928 -1.028 RESID 113 (E): HA 5.750 5.750 5.010 0.740 RESID 113 (E): C 174.200 174.200 174.648 -0.448 RESID 113 (E): CA 52.900 52.900 54.544 -1.644 RESID 113 (E): CB 33.300 33.300 31.940 1.360 RESID 113 (E): H 9.350 9.350 8.386 0.964 RESID 114 (H): N 128.200 128.200 127.598 0.602 RESID 114 (H): HA 5.240 5.240 4.994 0.246 RESID 114 (H): C 173.900 173.900 173.164 0.736 RESID 114 (H): CA 54.300 54.300 54.454 -0.154 RESID 114 (H): CB 34.600 34.600 32.675 1.925 RESID 114 (H): H 8.770 8.770 8.464 0.306 RESID 115 (A): N 128.600 128.600 130.886 -2.286 RESID 115 (A): HA 5.150 5.150 5.324 -0.174 RESID 115 (A): C 175.400 175.400 175.767 -0.367 RESID 115 (A): CA 50.100 50.100 50.439 -0.339 RESID 115 (A): CB 22.500 22.500 20.799 1.701 RESID 115 (A): H 9.360 9.360 8.565 0.795 RESID 116 (T): N 115.800 115.800 119.191 -3.391 RESID 116 (T): HA 4.960 4.960 4.906 0.054 RESID 116 (T): C 172.200 172.200 175.317 -3.117 RESID 116 (T): CA 58.800 58.800 59.978 -1.178 RESID 116 (T): CB 69.200 69.200 71.152 -1.952 RESID 116 (T): H 8.760 8.760 8.508 0.252 RESID 117 (T): N 116.000 116.000 118.703 -2.703 RESID 117 (T): HA 4.390 4.390 4.273 0.117 RESID 117 (T): C 174.400 174.400 175.636 -1.236 RESID 117 (T): CA 62.900 62.900 63.864 -0.963 RESID 117 (T): CB 68.800 68.800 69.002 -0.202 RESID 117 (T): H 8.460 8.460 8.899 -0.439 RESID 118 (S): N 116.400 116.400 118.024 -1.624 RESID 118 (S): HA 4.890 4.890 4.545 0.345 RESID 118 (S): C 174.700 174.700 174.971 -0.271 RESID 118 (S): CA 55.400 55.400 58.077 -2.677 RESID 118 (S): CB 63.000 63.000 64.648 -1.648 RESID 118 (S): H 7.730 7.730 7.672 0.058 RESID 119 (E): N 130.300 130.300 126.773 3.527 RESID 119 (E): HA 3.940 3.940 3.979 -0.039 RESID 119 (E): C 178.400 178.400 178.597 -0.197 RESID 119 (E): CA 59.900 59.900 60.543 -0.643 RESID 119 (E): CB 29.700 29.700 29.866 -0.167 RESID 119 (E): H 9.000 9.000 8.993 0.007 RESID 120 (Q): N 117.300 117.300 118.702 -1.402 RESID 120 (Q): HA 4.120 4.120 4.082 0.038 RESID 120 (Q): C 177.900 177.900 177.830 0.070 RESID 120 (Q): CA 58.400 58.400 59.048 -0.648 RESID 120 (Q): CB 28.000 28.000 28.075 -0.075 RESID 120 (Q): H 8.410 8.410 8.481 -0.071 RESID 121 (M): N 118.300 118.300 119.088 -0.788 RESID 121 (M): HA 4.240 4.240 4.250 -0.010 RESID 121 (M): C 176.400 176.400 178.241 -1.841 RESID 121 (M): CA 57.300 57.300 57.772 -0.472 RESID 121 (M): CB 32.400 32.400 31.762 0.638 RESID 121 (M): H 7.640 7.640 8.174 -0.534 RESID 122 (L): N 118.700 118.700 118.614 0.086 RESID 122 (L): HA 3.630 3.630 3.849 -0.219 RESID 122 (L): C 177.100 177.100 179.143 -2.043 RESID 122 (L): CA 58.300 58.300 57.902 0.398 RESID 122 (L): CB 41.900 41.900 41.629 0.271 RESID 122 (L): H 7.470 7.470 7.825 -0.355 RESID 123 (V): N 114.600 114.600 119.007 -4.407 RESID 123 (V): HA 3.360 3.360 3.483 -0.123 RESID 123 (V): C 176.700 176.700 177.606 -0.906 RESID 123 (V): CA 66.600 66.600 67.301 -0.701 RESID 123 (V): CB 31.800 31.800 31.360 0.440 RESID 123 (V): H 7.040 7.040 7.513 -0.473 RESID 124 (E): N 116.700 116.700 120.176 -3.476 RESID 124 (E): HA 3.900 3.900 3.801 0.099 RESID 124 (E): C 180.700 180.700 178.631 2.069 RESID 124 (E): CA 59.300 59.300 59.665 -0.365 RESID 124 (E): CB 29.900 29.900 29.722 0.178 RESID 124 (E): H 7.200 7.200 8.228 -1.028 RESID 125 (V): N 114.700 114.700 115.166 -0.466 RESID 125 (V): HA 3.930 3.930 3.707 0.223 RESID 125 (V): C 177.900 177.900 177.491 0.409 RESID 125 (V): CA 63.800 63.800 64.354 -0.554 RESID 125 (V): CB 30.400 30.400 30.611 -0.211 RESID 125 (V): H 8.620 8.620 7.538 1.082 RESID 126 (G): N 112.200 112.200 108.919 3.281 RESID 126 (G): C 174.800 174.800 175.220 -0.420 RESID 126 (G): CA 47.200 47.200 46.569 0.631 RESID 126 (G): H 7.750 7.750 7.646 0.104 RESID 127 (V): N 119.100 119.100 121.993 -2.893 RESID 127 (V): HA 3.510 3.510 3.895 -0.385 RESID 127 (V): C 179.100 179.100 178.136 0.964 RESID 127 (V): CA 67.400 67.400 65.706 1.694 RESID 127 (V): CB 32.500 32.500 31.570 0.930 RESID 127 (V): H 7.680 7.680 7.750 -0.070 RESID 128 (G): N 106.300 106.300 108.032 -1.732 RESID 128 (G): C 177.900 177.900 175.947 1.953 RESID 128 (G): CA 47.300 47.300 47.328 -0.028 RESID 128 (G): H 8.210 8.210 8.022 0.188 RESID 129 (W): N 122.500 122.500 121.531 0.969 RESID 129 (W): HA 4.890 4.890 4.299 0.591 RESID 129 (W): C 179.100 179.100 178.331 0.769 RESID 129 (W): CA 59.800 59.800 59.997 -0.197 RESID 129 (W): CB 30.100 30.100 29.464 0.636 RESID 129 (W): H 8.880 8.880 7.718 1.162 RESID 130 (E): N 119.000 119.000 119.654 -0.654 RESID 130 (E): HA 4.020 4.020 4.019 0.001 RESID 130 (E): C 179.300 179.300 179.248 0.052 RESID 130 (E): CA 62.900 62.900 59.349 3.551 RESID 130 (E): CB 30.600 30.600 29.526 1.074 RESID 130 (E): H 8.210 8.210 7.716 0.494 RESID 131 (M): N 117.100 117.100 118.932 -1.832 RESID 131 (M): HA 4.330 4.330 4.228 0.102 RESID 131 (M): C 178.500 178.500 178.079 0.421 RESID 131 (M): CA 57.700 57.700 58.680 -0.980 RESID 131 (M): CB 30.600 30.600 32.850 -2.250 RESID 131 (M): H 8.210 8.210 8.221 -0.011 RESID 132 (A): N 121.400 121.400 124.313 -2.913 RESID 132 (A): HA 4.720 4.720 4.584 0.136 RESID 132 (A): C 180.900 180.900 180.207 0.693 RESID 132 (A): CA 55.700 55.700 55.309 0.391 RESID 132 (A): CB 18.200 18.200 18.602 -0.402 RESID 132 (A): H 7.910 7.910 8.015 -0.105 RESID 133 (L): N 117.200 117.200 118.069 -0.869 RESID 133 (L): HA 4.150 4.150 4.017 0.133 RESID 133 (L): C 180.300 180.300 179.198 1.102 RESID 133 (L): CA 57.300 57.300 57.465 -0.165 RESID 133 (L): CB 40.600 40.600 40.274 0.326 RESID 133 (L): H 9.190 9.190 8.654 0.536 RESID 134 (D): N 122.600 122.600 120.608 1.992 RESID 134 (D): HA 4.580 4.580 4.564 0.016 RESID 134 (D): C 179.900 179.900 178.794 1.106 RESID 134 (D): CA 57.800 57.800 57.301 0.499 RESID 134 (D): CB 39.800 39.800 40.735 -0.935 RESID 134 (D): H 7.930 7.930 7.968 -0.038 RESID 135 (F): N 119.300 119.300 118.557 0.743 RESID 135 (F): HA 4.580 4.580 4.384 0.196 RESID 135 (F): C 178.000 178.000 177.984 0.016 RESID 135 (F): CA 61.700 61.700 61.558 0.142 RESID 135 (F): CB 39.400 39.400 39.135 0.265 RESID 135 (F): H 7.690 7.690 8.021 -0.331 RESID 136 (L): N 124.400 124.400 122.236 2.164 RESID 136 (L): HA 3.200 3.200 3.952 -0.752 RESID 136 (L): C 178.800 178.800 178.506 0.294 RESID 136 (L): CA 58.400 58.400 57.450 0.950 RESID 136 (L): CB 38.800 38.800 40.784 -1.984 RESID 136 (L): H 7.930 7.930 7.998 -0.068 RESID 137 (G): N 104.200 104.200 107.094 -2.894 RESID 137 (G): C 176.100 176.100 176.302 -0.202 RESID 137 (G): CA 47.900 47.900 47.622 0.278 RESID 137 (G): H 8.340 8.340 8.748 -0.408 RESID 138 (M): N 119.300 119.300 120.615 -1.315 RESID 138 (M): HA 4.090 4.090 4.290 -0.200 RESID 138 (M): C 177.700 177.700 177.671 0.029 RESID 138 (M): CA 59.400 59.400 58.570 0.830 RESID 138 (M): CB 34.500 34.500 32.744 1.756 RESID 138 (M): H 7.550 7.550 7.719 -0.169 RESID 139 (F): N 120.400 120.400 122.119 -1.719 RESID 139 (F): HA 4.380 4.380 4.373 0.007 RESID 139 (F): C 179.100 179.100 177.921 1.179 RESID 139 (F): CA 60.800 60.800 61.737 -0.937 RESID 139 (F): CB 39.200 39.200 39.274 -0.074 RESID 139 (F): H 8.600 8.600 8.093 0.507 RESID 140 (I): N 121.300 121.300 118.750 2.550 RESID 140 (I): HA 3.420 3.420 3.445 -0.025 RESID 140 (I): C 177.500 177.500 177.583 -0.083 RESID 140 (I): CA 63.100 63.100 64.015 -0.915 RESID 140 (I): CB 37.100 37.100 37.699 -0.599 RESID 140 (I): H 8.780 8.780 8.486 0.294 RESID 141 (R): N 116.500 116.500 119.061 -2.561 RESID 141 (R): HA 4.220 4.220 4.088 0.132 RESID 141 (R): C 176.700 176.700 176.976 -0.276 RESID 141 (R): CA 57.500 57.500 57.365 0.135 RESID 141 (R): CB 31.500 31.500 30.850 0.650 RESID 141 (R): H 7.730 7.730 7.740 -0.010 RESID 142 (G): N 106.800 106.800 106.071 0.729 RESID 142 (G): C 174.900 174.900 174.451 0.449 RESID 142 (G): CA 45.700 45.700 45.229 0.471 RESID 142 (G): H 7.570 7.570 7.556 0.014 RESID 143 (D): N 119.400 119.400 120.247 -0.847 RESID 143 (D): HA 4.780 4.780 4.710 0.070 RESID 143 (D): C 175.400 175.400 176.750 -1.350 RESID 143 (D): CA 54.200 54.200 54.345 -0.145 RESID 143 (D): CB 42.100 42.100 42.219 -0.119 RESID 143 (D): H 8.290 8.290 8.302 -0.012 RESID 144 (L): N 121.300 121.300 122.507 -1.207 RESID 144 (L): HA 4.810 4.810 4.617 0.193 RESID 144 (L): CA 52.800 52.800 53.987 -1.187 RESID 144 (L): CB 42.500 42.500 42.167 0.333 RESID 144 (L): H 8.010 8.010 7.618 0.392 RESID 145 (P): HA 4.480 4.480 4.604 -0.124 RESID 145 (P): C 177.600 177.600 176.525 1.075 RESID 145 (P): CA 63.500 63.500 63.289 0.211 RESID 145 (P): CB 32.200 32.200 32.527 -0.327 RESID 146 (G): N 108.900 108.900 106.815 2.085 RESID 146 (G): C 174.300 174.300 172.742 1.558 RESID 146 (G): CA 45.100 45.100 44.728 0.372 RESID 146 (G): H 8.530 8.530 7.661 0.869 RESID 147 (G): N 108.800 108.800 108.054 0.746 RESID 147 (G): CA 44.500 44.500 43.408 1.092 RESID 147 (G): H 8.080 8.080 8.204 -0.124 RESID 148 (P): HA 4.440 4.440 4.601 -0.161 RESID 148 (P): C 176.800 176.800 176.426 0.374 RESID 148 (P): CA 63.000 63.000 62.694 0.306 RESID 148 (P): CB 32.100 32.100 32.013 0.087 RESID 149 (V): N 121.400 121.400 117.782 3.618 RESID 149 (V): HA 4.390 4.390 4.353 0.037 RESID 149 (V): CA 59.800 59.800 59.509 0.291 RESID 149 (V): CB 32.600 32.600 31.868 0.732 RESID 149 (V): H 8.220 8.220 7.449 0.771 RESID 150 (P): HA 4.380 4.380 4.517 -0.137 RESID 150 (P): C 177.200 177.200 176.388 0.812 RESID 150 (P): CA 63.300 63.300 62.598 0.702 RESID 150 (P): CB 32.100 32.100 32.081 0.019 RESID 151 (E): N 120.700 120.700 117.741 2.959 RESID 151 (E): HA 4.170 4.170 4.154 0.016 RESID 151 (E): CA 57.400 57.400 56.575 0.825 RESID 151 (E): CB 29.900 29.900 29.028 0.872 RESID 151 (E): H 8.620 8.620 8.370 0.250 RESID 152 (D): N 119.900 119.900 119.808 0.092 RESID 152 (D): HA 4.570 4.570 4.846 -0.276 RESID 152 (D): C 176.000 176.000 176.141 -0.141 RESID 152 (D): CA 54.200 54.200 53.815 0.386 RESID 152 (D): CB 41.000 41.000 40.014 0.986 RESID 152 (D): H 8.250 8.250 8.481 -0.231 RESID 153 (A): N 124.000 124.000 122.928 1.072 RESID 153 (A): HA 4.270 4.270 4.219 0.051 RESID 153 (A): C 177.400 177.400 177.442 -0.042 RESID 153 (A): CA 52.700 52.700 53.823 -1.123 RESID 153 (A): CB 19.200 19.200 19.323 -0.123 RESID 153 (A): H 8.040 8.040 7.746 0.294 RESID 154 (A): N 122.600 122.600 121.664 0.936 RESID 154 (A): HA 4.260 4.260 4.416 -0.156 RESID 154 (A): C 177.900 177.900 177.890 0.010 RESID 154 (A): CA 52.600 52.600 51.004 1.596 RESID 154 (A): CB 19.300 19.300 19.407 -0.107 RESID 154 (A): H 8.190 8.190 7.936 0.254 RESID 155 (E): N 119.400 119.400 125.674 -6.274 RESID 155 (E): HA 4.220 4.220 4.018 0.202 RESID 155 (E): C 176.200 176.200 176.629 -0.429 RESID 155 (E): CA 56.500 56.500 57.215 -0.715 RESID 155 (E): CB 30.300 30.300 29.983 0.317 RESID 155 (E): H 8.190 8.190 8.841 -0.651 RESID 156 (E): N 121.000 121.000 118.061 2.939 RESID 156 (E): HA 4.240 4.240 4.155 0.085 RESID 156 (E): C 175.800 175.800 175.800 0.000 RESID 156 (E): CA 56.300 56.300 56.518 -0.218 RESID 156 (E): CB 30.300 30.300 29.774 0.526 RESID 156 (E): H 8.230 8.230 7.989 0.241 RESID 157 (F): N 121.400 121.400 125.212 -3.812 RESID 157 (F): HA 4.590 4.590 4.375 0.215 RESID 157 (F): C 175.100 175.100 175.182 -0.082 RESID 157 (F): CA 57.700 57.700 58.223 -0.523 RESID 157 (F): CB 39.900 39.900 38.800 1.101 RESID 157 (F): H 8.240 8.240 8.633 -0.393 RESID 158 (E): N 124.400 124.400 125.080 -0.680 RESID 158 (E): HA 4.600 4.600 3.878 0.722 RESID 158 (E): CA 53.700 53.700 56.299 -2.599 RESID 158 (E): CB 30.400 30.400 28.608 1.792 RESID 158 (E): H 8.130 8.130 7.970 0.160 RESID 159 (P): HA 4.460 4.460 4.514 -0.054 RESID 159 (P): C 176.200 176.200 176.499 -0.299 RESID 159 (P): CA 62.800 62.800 63.814 -1.014 RESID 159 (P): CB 32.300 32.300 32.596 -0.296 RESID 160 (S): N 118.600 118.600 113.217 5.383 RESID 160 (S): HA 4.780 4.780 4.809 -0.029 RESID 160 (S): CA 56.200 56.200 55.106 1.094 RESID 160 (S): CB 63.200 63.200 64.403 -1.203 RESID 160 (S): H 8.290 8.290 7.553 0.737 RESID 161 (P): HA 4.350 4.350 4.263 0.087 RESID 161 (P): C 179.400 179.400 178.330 1.070 RESID 161 (P): CA 65.500 65.500 65.141 0.359 RESID 161 (P): CB 31.700 31.700 32.145 -0.445 RESID 162 (E): N 118.300 118.300 118.035 0.265 RESID 162 (E): HA 4.160 4.160 4.090 0.070 RESID 162 (E): C 178.300 178.300 178.757 -0.457 RESID 162 (E): CA 59.300 59.300 59.490 -0.190 RESID 162 (E): CB 29.400 29.400 28.596 0.804 RESID 162 (E): H 8.540 8.540 8.665 -0.125 RESID 163 (M): N 119.400 119.400 119.575 -0.175 RESID 163 (M): HA 4.260 4.260 4.266 -0.006 RESID 163 (M): C 179.200 179.200 178.247 0.953 RESID 163 (M): CA 58.200 58.200 57.837 0.363 RESID 163 (M): CB 32.500 32.500 32.469 0.031 RESID 163 (M): H 7.830 7.830 7.468 0.362 RESID 164 (M): N 119.300 119.300 118.293 1.007 RESID 164 (M): HA 4.260 4.260 4.022 0.238 RESID 164 (M): C 178.600 178.600 178.305 0.295 RESID 164 (M): CA 58.200 58.200 59.481 -1.281 RESID 164 (M): CB 31.900 31.900 32.122 -0.222 RESID 164 (M): H 8.320 8.320 8.011 0.309 RESID 165 (R): N 121.200 121.200 120.258 0.942 RESID 165 (R): HA 4.160 4.160 3.941 0.219 RESID 165 (R): C 178.800 178.800 178.631 0.169 RESID 165 (R): CA 59.400 59.400 59.524 -0.124 RESID 165 (R): CB 29.900 29.900 29.881 0.019 RESID 165 (R): H 8.020 8.020 7.927 0.093 RESID 166 (I): N 120.500 120.500 118.699 1.801 RESID 166 (I): HA 3.920 3.920 3.689 0.231 RESID 166 (I): C 178.500 178.500 177.902 0.598 RESID 166 (I): CA 64.500 64.500 65.330 -0.830 RESID 166 (I): CB 37.900 37.900 37.650 0.250 RESID 166 (I): H 8.110 8.110 7.709 0.401 RESID 167 (S): N 116.300 116.300 115.019 1.281 RESID 167 (S): HA 4.240 4.240 4.076 0.164 RESID 167 (S): C 177.300 177.300 176.587 0.713 RESID 167 (S): CA 62.500 62.500 62.199 0.301 RESID 167 (S): CB 62.800 62.800 63.270 -0.471 RESID 167 (S): H 8.290 8.290 8.182 0.108 RESID 168 (Q): N 123.300 123.300 118.689 4.611 RESID 168 (Q): HA 4.110 4.110 4.293 -0.183 RESID 168 (Q): C 178.600 178.600 177.975 0.625 RESID 168 (Q): CA 59.200 59.200 58.133 1.067 RESID 168 (Q): CB 28.000 28.000 28.611 -0.611 RESID 168 (Q): H 8.080 8.080 7.859 0.221 RESID 169 (E): N 121.200 121.200 122.448 -1.248 RESID 169 (E): HA 4.090 4.090 4.206 -0.116 RESID 169 (E): C 180.500 180.500 179.042 1.458 RESID 169 (E): CA 59.500 59.500 59.376 0.124 RESID 169 (E): CB 29.700 29.700 29.553 0.147 RESID 169 (E): H 8.380 8.380 8.122 0.258 RESID 170 (R): N 120.800 120.800 118.197 2.603 RESID 170 (R): HA 4.010 4.010 4.192 -0.182 RESID 170 (R): C 178.100 178.100 178.963 -0.863 RESID 170 (R): CA 59.900 59.900 58.767 1.133 RESID 170 (R): CB 30.600 30.600 29.919 0.681 RESID 170 (R): H 8.670 8.670 8.497 0.173 RESID 171 (G): N 108.200 108.200 107.208 0.992 RESID 171 (G): C 176.600 176.600 176.159 0.441 RESID 171 (G): CA 47.800 47.800 47.230 0.570 RESID 171 (G): H 8.550 8.550 8.040 0.510 RESID 172 (E): N 121.900 121.900 121.749 0.151 RESID 172 (E): HA 4.110 4.110 4.095 0.015 RESID 172 (E): C 179.300 179.300 178.870 0.430 RESID 172 (E): CA 59.300 59.300 58.627 0.673 RESID 172 (E): CB 29.300 29.300 29.321 -0.021 RESID 172 (E): H 8.190 8.190 8.365 -0.175 RESID 173 (A): N 123.500 123.500 122.791 0.709 RESID 173 (A): HA 4.150 4.150 4.005 0.145 RESID 173 (A): C 181.500 181.500 179.489 2.011 RESID 173 (A): CA 55.000 55.000 54.603 0.397 RESID 173 (A): CB 17.100 17.100 17.853 -0.753 RESID 173 (A): H 7.800 7.800 7.544 0.256 RESID 174 (W): N 118.100 118.100 118.073 0.027 RESID 174 (W): HA 4.540 4.540 4.247 0.293 RESID 174 (W): C 178.500 178.500 178.198 0.302 RESID 174 (W): CA 60.600 60.600 60.252 0.348 RESID 174 (W): CB 30.800 30.800 29.296 1.504 RESID 174 (W): H 8.400 8.400 8.095 0.305 RESID 175 (A): N 121.700 121.700 121.668 0.032 RESID 175 (A): HA 3.920 3.920 3.633 0.287 RESID 175 (A): C 179.600 179.600 178.827 0.773 RESID 175 (A): CA 55.600 55.600 54.484 1.115 RESID 175 (A): CB 17.900 17.900 17.740 0.160 RESID 175 (A): H 8.800 8.800 8.155 0.645 RESID 176 (A): N 119.000 119.000 120.380 -1.380 RESID 176 (A): HA 4.190 4.190 4.088 0.102 RESID 176 (A): C 180.300 180.300 178.960 1.340 RESID 176 (A): CA 54.800 54.800 54.340 0.460 RESID 176 (A): CB 17.900 17.900 18.550 -0.650 RESID 176 (A): H 7.860 7.860 7.645 0.215 RESID 177 (L): N 118.500 118.500 118.728 -0.228 RESID 177 (L): HA 4.210 4.210 4.135 0.075 RESID 177 (L): C 179.400 179.400 179.338 0.062 RESID 177 (L): CA 57.600 57.600 57.410 0.190 RESID 177 (L): CB 42.700 42.700 42.194 0.506 RESID 177 (L): H 7.460 7.460 7.535 -0.075 RESID 178 (V): N 118.500 118.500 118.462 0.038 RESID 178 (V): HA 3.660 3.660 3.800 -0.140 RESID 178 (V): C 177.600 177.600 176.787 0.813 RESID 178 (V): CA 66.000 66.000 64.387 1.613 RESID 178 (V): CB 32.400 32.400 31.784 0.617 RESID 178 (V): H 8.640 8.640 8.090 0.550 RESID 179 (H): N 116.000 116.000 116.124 -0.124 RESID 179 (H): HA 4.780 4.780 4.555 0.225 RESID 179 (H): C 175.300 175.300 175.378 -0.078 RESID 179 (H): CA 56.200 56.200 55.570 0.630 RESID 179 (H): CB 28.500 28.500 29.953 -1.453 RESID 179 (H): H 8.150 8.150 7.545 0.605 RESID 180 (S): N 115.000 115.000 114.278 0.722 RESID 180 (S): HA 4.480 4.480 4.501 -0.021 RESID 180 (S): C 175.100 175.100 174.739 0.361 RESID 180 (S): CA 59.500 59.500 57.755 1.745 RESID 180 (S): CB 64.000 64.000 64.552 -0.552 RESID 180 (S): H 7.820 7.820 7.655 0.165 RESID 181 (G): N 111.100 111.100 110.653 0.447 RESID 181 (G): C 173.400 173.400 173.705 -0.305 RESID 181 (G): CA 45.500 45.500 45.509 -0.009 RESID 181 (G): H 8.330 8.330 8.726 -0.396 N HA C CA CB H RESID 3 (S): -0.683 0.050 0.957 0.354 1.574 0.127 RESID 4 (G): -4.168 ----- 2.048 -0.154 ----- 0.599 RESID 5 (Q): 3.656 -0.218 2.280 0.450 0.420 0.494 RESID 6 (A): -1.113 -0.266 1.311 -0.516 -2.044 0.560 RESID 7 (T): -1.301 -0.284 -0.232 1.367 1.016 -0.133 RESID 8 (E): -0.564 -0.074 -0.504 0.710 -0.933 0.324 RESID 9 (R): -2.843 -0.285 0.074 0.157 -0.875 -0.396 RESID 10 (A): 3.330 0.023 -0.949 -0.438 1.433 0.995 RESID 11 (L): -1.228 0.504 1.714 -0.612 -1.403 -0.051 RESID 12 (G): 5.723 ----- 2.506 -1.157 ----- -0.073 RESID 13 (R): 0.101 0.355 0.412 1.059 0.619 -0.151 RESID 14 (R): 1.638 0.049 -0.418 -0.733 1.768 -0.109 RESID 15 (T): -0.612 -0.267 -1.231 1.024 0.289 0.307 RESID 16 (I): 0.423 0.265 ----- 0.944 0.726 0.594 RESID 17 (P): ----- 0.033 0.735 2.062 -0.829 ----- RESID 18 (A): -5.146 -0.004 -0.485 -0.251 0.103 -0.055 RESID 19 (G): 2.165 ----- -0.268 -0.681 ----- 0.752 RESID 20 (E): -0.875 0.234 -0.175 0.132 -0.242 -0.108 RESID 21 (A): 2.052 -0.044 1.341 0.424 0.568 0.560 RESID 22 (R): -0.757 0.541 -1.780 0.199 0.306 -0.069 RESID 23 (S): -3.024 0.126 0.700 -0.537 1.074 -0.141 RESID 24 (I): -6.032 0.282 0.906 -1.785 0.520 -0.357 RESID 25 (I): -3.989 0.428 0.142 0.597 0.733 0.827 RESID 26 (I): -0.308 0.181 0.099 -0.573 3.459 0.610 RESID 27 (R): -3.400 0.559 0.648 -0.637 0.437 -0.337 RESID 28 (Q): 2.035 -0.191 -0.599 -0.828 2.008 0.706 RESID 29 (R): -5.732 0.354 0.586 0.858 1.738 0.370 RESID 30 (Y): -4.982 0.143 -0.338 -1.077 2.975 0.155 RESID 31 (D): 2.814 0.290 -0.244 -0.750 -0.720 0.679 RESID 32 (A): 0.648 -0.012 ----- 0.451 -0.265 0.242 RESID 33 (P): ----- 0.121 0.809 -0.772 -0.095 ----- RESID 34 (V): 3.219 0.189 -0.632 0.162 0.180 -0.003 RESID 35 (D): -3.572 0.071 0.443 -1.086 0.278 -0.212 RESID 36 (E): 0.002 0.089 0.433 -0.437 0.432 -0.879 RESID 37 (V): 1.740 -0.077 -0.702 0.966 -0.116 -0.090 RESID 38 (W): -2.012 -0.172 2.245 -0.174 -0.156 1.053 RESID 39 (S): 0.161 -0.255 -1.090 0.874 -0.424 0.212 RESID 40 (A): -1.786 -0.196 -2.268 -0.050 0.457 -0.849 RESID 41 (C): -3.773 -0.133 -3.992 -0.303 2.315 -0.706 RESID 42 (T): -10.442 -0.008 -1.139 0.376 1.751 -0.555 RESID 43 (D): -2.899 0.222 ----- -2.935 1.175 0.143 RESID 44 (P): ----- -0.136 -1.810 0.243 0.724 ----- RESID 45 (N): -2.763 0.091 -1.356 -0.473 0.630 -0.406 RESID 46 (R): -0.544 0.096 -1.552 -0.429 1.658 -0.370 RESID 47 (I): 0.318 0.292 0.094 -0.040 1.741 0.702 RESID 48 (N): -4.477 -0.697 -1.016 -0.400 0.419 -0.549 RESID 49 (R): -3.233 -0.138 -1.917 -1.660 -0.506 -0.113 RESID 50 (W): -2.584 0.089 -0.836 0.018 1.053 -0.483 RESID 51 (F): 8.732 0.250 -0.143 -1.807 -3.614 0.570 RESID 52 (I): 5.189 -0.187 -2.039 -0.707 3.570 -1.133 RESID 53 (E): -5.528 -0.461 ----- 0.744 1.517 -0.212 RESID 54 (P): ----- 0.191 -0.795 -0.235 -0.661 ----- RESID 55 (K): -4.266 0.206 -0.156 -1.406 0.915 -0.161 RESID 56 (G): -0.012 ----- -2.197 0.633 ----- 0.707 RESID 57 (D): 3.102 0.297 -1.644 -2.316 -0.872 -0.659 RESID 58 (L): 9.058 0.241 -2.705 -1.806 -2.404 0.404 RESID 59 (R): 3.521 0.195 ----- 0.427 0.735 0.570 RESID 60 (E): 1.472 -0.152 0.174 2.023 1.236 0.281 RESID 61 (G): 2.403 ----- 0.563 0.956 ----- 0.363 RESID 62 (G): 0.227 ----- 1.742 -0.630 ----- 0.566 RESID 63 (N): 1.994 0.427 -2.603 0.888 -0.032 0.652 RESID 64 (F): -3.569 -0.205 -0.717 0.820 2.328 0.000 RESID 65 (A): -0.104 0.004 0.258 0.699 1.292 0.465 RESID 66 (L): -1.421 0.246 -2.505 -1.599 -0.024 -0.127 RESID 67 (Q): 8.523 -0.181 0.802 0.673 -0.887 0.114 RESID 68 (G): 9.271 ----- 0.682 0.806 ----- 1.171 RESID 69 (N): 5.828 -0.036 0.286 -0.518 1.611 0.150 RESID 70 (A): 7.904 -0.303 -0.058 1.702 -2.552 1.453 RESID 71 (S): -2.317 0.001 -2.084 -0.853 0.991 0.080 RESID 72 (G): -6.320 ----- 0.321 1.744 ----- -0.245 RESID 73 (D): -1.218 0.494 -0.385 -1.134 0.879 0.382 RESID 74 (I): -2.461 0.218 -1.061 2.350 1.030 -0.395 RESID 75 (L): 2.472 0.175 0.636 -0.298 -0.562 0.532 RESID 76 (R): 2.284 0.160 1.242 -0.386 1.034 0.249 RESID 77 (C): 8.436 -0.148 -2.330 -2.363 1.909 1.559 RESID 78 (E): 4.938 0.134 ----- -1.083 -1.158 0.417 RESID 79 (P): ----- -0.890 ----- -0.633 0.330 ----- RESID 80 (P): ----- -0.831 -4.471 2.082 -1.754 ----- RESID 81 (R): -5.962 0.621 0.985 -0.421 2.697 0.175 RESID 82 (R): 3.032 0.149 -1.175 1.397 -0.049 -0.368 RESID 83 (L): 2.923 0.286 -0.472 -0.597 1.281 -0.021 RESID 84 (T): -0.731 -0.042 0.085 1.137 0.129 0.787 RESID 85 (I): -1.622 0.483 0.553 0.826 -0.072 1.577 RESID 86 (S): 2.640 0.267 -1.428 -0.522 0.661 0.673 RESID 87 (W): -7.451 -0.083 1.582 1.217 -0.833 -1.485 RESID 88 (V): 2.415 0.089 0.512 1.252 1.218 1.567 RESID 89 (Y): 1.213 -0.211 -2.051 0.374 0.977 1.291 RESID 90 (E): 3.385 0.008 0.005 0.553 0.545 0.649 RESID 91 (G): 1.507 ----- -0.612 -0.680 ----- 0.331 RESID 92 (K): -1.587 0.069 ----- -0.398 0.100 0.728 RESID 93 (P): ----- 0.041 0.105 0.019 -0.897 ----- RESID 94 (D): 5.928 -0.070 0.684 -0.075 -1.065 0.372 RESID 95 (S): 2.903 0.318 1.385 1.015 -1.548 0.709 RESID 96 (E): 1.690 0.313 -2.685 2.700 3.637 0.266 RESID 97 (V): 0.161 0.694 -1.517 -1.618 1.499 0.874 RESID 98 (E): -1.127 0.942 -2.236 -0.264 3.642 0.502 RESID 99 (L): 1.084 0.567 0.881 -1.027 2.151 0.556 RESID 100 (R): -3.152 0.257 1.162 0.154 0.314 1.023 RESID 101 (L): -3.766 0.021 1.699 -0.558 -1.062 0.413 RESID 102 (S): -2.109 -0.011 0.139 0.672 0.048 0.004 RESID 103 (E): 1.977 -0.174 1.149 1.831 -1.007 0.670 RESID 104 (E): -0.139 -0.249 -0.768 0.324 -0.572 -0.603 RESID 105 (G): 1.961 ----- 0.084 -0.238 ----- 0.113 RESID 106 (D): 0.201 -0.163 0.213 0.638 -1.329 0.298 RESID 107 (G): 3.038 ----- 1.858 0.443 ----- 0.217 RESID 108 (T): 5.085 -0.199 0.057 2.014 0.903 0.455 RESID 109 (L): 2.738 -0.230 -0.957 0.797 -2.118 1.048 RESID 110 (L): 3.488 -0.526 -0.815 1.279 0.780 0.638 RESID 111 (E): -0.765 0.645 -1.507 -0.300 2.066 0.347 RESID 112 (L): -0.914 -0.032 -1.285 -0.114 1.321 0.072 RESID 113 (E): -1.028 0.740 -0.448 -1.644 1.360 0.964 RESID 114 (H): 0.602 0.246 0.736 -0.154 1.925 0.306 RESID 115 (A): -2.286 -0.174 -0.367 -0.339 1.701 0.795 RESID 116 (T): -3.391 0.054 -3.117 -1.178 -1.952 0.252 RESID 117 (T): -2.703 0.117 -1.236 -0.963 -0.202 -0.439 RESID 118 (S): -1.624 0.345 -0.271 -2.677 -1.648 0.058 RESID 119 (E): 3.527 -0.039 -0.197 -0.643 -0.167 0.007 RESID 120 (Q): -1.402 0.038 0.070 -0.648 -0.075 -0.071 RESID 121 (M): -0.788 -0.010 -1.841 -0.472 0.638 -0.534 RESID 122 (L): 0.086 -0.219 -2.043 0.398 0.271 -0.355 RESID 123 (V): -4.407 -0.123 -0.906 -0.701 0.440 -0.473 RESID 124 (E): -3.476 0.099 2.069 -0.365 0.178 -1.028 RESID 125 (V): -0.466 0.223 0.409 -0.554 -0.211 1.082 RESID 126 (G): 3.281 ----- -0.420 0.631 ----- 0.104 RESID 127 (V): -2.893 -0.385 0.964 1.694 0.930 -0.070 RESID 128 (G): -1.732 ----- 1.953 -0.028 ----- 0.188 RESID 129 (W): 0.969 0.591 0.769 -0.197 0.636 1.162 RESID 130 (E): -0.654 0.001 0.052 3.551 1.074 0.494 RESID 131 (M): -1.832 0.102 0.421 -0.980 -2.250 -0.011 RESID 132 (A): -2.913 0.136 0.693 0.391 -0.402 -0.105 RESID 133 (L): -0.869 0.133 1.102 -0.165 0.326 0.536 RESID 134 (D): 1.992 0.016 1.106 0.499 -0.935 -0.038 RESID 135 (F): 0.743 0.196 0.016 0.142 0.265 -0.331 RESID 136 (L): 2.164 -0.752 0.294 0.950 -1.984 -0.068 RESID 137 (G): -2.894 ----- -0.202 0.278 ----- -0.408 RESID 138 (M): -1.315 -0.200 0.029 0.830 1.756 -0.169 RESID 139 (F): -1.719 0.007 1.179 -0.937 -0.074 0.507 RESID 140 (I): 2.550 -0.025 -0.083 -0.915 -0.599 0.294 RESID 141 (R): -2.561 0.132 -0.276 0.135 0.650 -0.010 RESID 142 (G): 0.729 ----- 0.449 0.471 ----- 0.014 RESID 143 (D): -0.847 0.070 -1.350 -0.145 -0.119 -0.012 RESID 144 (L): -1.207 0.193 ----- -1.187 0.333 0.392 RESID 145 (P): ----- -0.124 1.075 0.211 -0.327 ----- RESID 146 (G): 2.085 ----- 1.558 0.372 ----- 0.869 RESID 147 (G): 0.746 ----- ----- 1.092 ----- -0.124 RESID 148 (P): ----- -0.161 0.374 0.306 0.087 ----- RESID 149 (V): 3.618 0.037 ----- 0.291 0.732 0.771 RESID 150 (P): ----- -0.137 0.812 0.702 0.019 ----- RESID 151 (E): 2.959 0.016 ----- 0.825 0.872 0.250 RESID 152 (D): 0.092 -0.276 -0.141 0.386 0.986 -0.231 RESID 153 (A): 1.072 0.051 -0.042 -1.123 -0.123 0.294 RESID 154 (A): 0.936 -0.156 0.010 1.596 -0.107 0.254 RESID 155 (E): -6.274 0.202 -0.429 -0.715 0.317 -0.651 RESID 156 (E): 2.939 0.085 0.000 -0.218 0.526 0.241 RESID 157 (F): -3.812 0.215 -0.082 -0.523 1.101 -0.393 RESID 158 (E): -0.680 0.722 ----- -2.599 1.792 0.160 RESID 159 (P): ----- -0.054 -0.299 -1.014 -0.296 ----- RESID 160 (S): 5.383 -0.029 ----- 1.094 -1.203 0.737 RESID 161 (P): ----- 0.087 1.070 0.359 -0.445 ----- RESID 162 (E): 0.265 0.070 -0.457 -0.190 0.804 -0.125 RESID 163 (M): -0.175 -0.006 0.953 0.363 0.031 0.362 RESID 164 (M): 1.007 0.238 0.295 -1.281 -0.222 0.309 RESID 165 (R): 0.942 0.219 0.169 -0.124 0.019 0.093 RESID 166 (I): 1.801 0.231 0.598 -0.830 0.250 0.401 RESID 167 (S): 1.281 0.164 0.713 0.301 -0.471 0.108 RESID 168 (Q): 4.611 -0.183 0.625 1.067 -0.611 0.221 RESID 169 (E): -1.248 -0.116 1.458 0.124 0.147 0.258 RESID 170 (R): 2.603 -0.182 -0.863 1.133 0.681 0.173 RESID 171 (G): 0.992 ----- 0.441 0.570 ----- 0.510 RESID 172 (E): 0.151 0.015 0.430 0.673 -0.021 -0.175 RESID 173 (A): 0.709 0.145 2.011 0.397 -0.753 0.256 RESID 174 (W): 0.027 0.293 0.302 0.348 1.504 0.305 RESID 175 (A): 0.032 0.287 0.773 1.115 0.160 0.645 RESID 176 (A): -1.380 0.102 1.340 0.460 -0.650 0.215 RESID 177 (L): -0.228 0.075 0.062 0.190 0.506 -0.075 RESID 178 (V): 0.038 -0.140 0.813 1.613 0.617 0.550 RESID 179 (H): -0.124 0.225 -0.078 0.630 -1.453 0.605 RESID 180 (S): 0.722 -0.021 0.361 1.745 -0.552 0.165 RESID 181 (G): 0.447 ----- -0.305 -0.009 ----- -0.396 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 168 Average Difference: -0.118 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 199 Average Difference: -0.068 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 166 Average Difference: 0.099 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 180 Average Difference: -0.046 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 161 Average Difference: -0.311 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 168 Average Difference: -0.211 +/- 0.517 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 126.015 -0.415 RESID 2 (A): HA 4.300 4.300 4.443 -0.143 RESID 2 (A): C 177.600 177.600 177.787 -0.187 RESID 2 (A): CA 52.600 52.600 52.163 0.437 RESID 2 (A): CB 19.200 19.200 18.207 0.993 RESID 2 (A): H 8.380 8.380 8.419 -0.039 RESID 3 (S): N 115.000 115.000 117.644 -2.644 RESID 3 (S): HA 4.390 4.390 4.335 0.055 RESID 3 (S): C 175.100 175.100 174.818 0.282 RESID 3 (S): CA 58.500 58.500 58.699 -0.199 RESID 3 (S): CB 63.800 63.800 63.734 0.066 RESID 3 (S): H 8.250 8.250 8.989 -0.739 RESID 4 (G): N 110.700 110.700 107.866 2.834 RESID 4 (G): C 174.000 174.000 172.644 1.356 RESID 4 (G): CA 45.400 45.400 44.304 1.096 RESID 4 (G): H 8.390 8.390 7.693 0.697 RESID 5 (Q): N 120.100 120.100 120.492 -0.392 RESID 5 (Q): HA 4.310 4.310 4.363 -0.053 RESID 5 (Q): C 175.500 175.500 175.647 -0.147 RESID 5 (Q): CA 55.600 55.600 54.645 0.955 RESID 5 (Q): CB 29.700 29.700 27.863 1.837 RESID 5 (Q): H 8.190 8.190 8.391 -0.201 RESID 6 (A): N 126.000 126.000 129.703 -3.703 RESID 6 (A): HA 4.360 4.360 4.253 0.107 RESID 6 (A): C 177.300 177.300 176.361 0.939 RESID 6 (A): CA 52.300 52.300 51.802 0.498 RESID 6 (A): CB 19.200 19.200 18.047 1.153 RESID 6 (A): H 8.400 8.400 8.272 0.128 RESID 7 (T): N 119.200 119.200 121.256 -2.056 RESID 7 (T): HA 4.370 4.370 4.600 -0.230 RESID 7 (T): C 173.600 173.600 174.203 -0.603 RESID 7 (T): CA 63.200 63.200 63.132 0.068 RESID 7 (T): CB 70.600 70.600 69.136 1.464 RESID 7 (T): H 8.180 8.180 7.926 0.254 RESID 8 (E): N 127.500 127.500 129.370 -1.870 RESID 8 (E): HA 4.540 4.540 4.550 -0.010 RESID 8 (E): C 174.200 174.200 175.490 -1.290 RESID 8 (E): CA 55.100 55.100 55.073 0.027 RESID 8 (E): CB 31.900 31.900 31.761 0.139 RESID 8 (E): H 8.810 8.810 8.411 0.399 RESID 9 (R): N 122.100 122.100 126.092 -3.992 RESID 9 (R): HA 5.060 5.060 4.458 0.602 RESID 9 (R): C 175.000 175.000 175.937 -0.937 RESID 9 (R): CA 54.800 54.800 56.239 -1.439 RESID 9 (R): CB 31.600 31.600 30.399 1.201 RESID 9 (R): H 8.070 8.070 8.748 -0.678 RESID 10 (A): N 126.300 126.300 124.288 2.012 RESID 10 (A): HA 4.640 4.640 4.599 0.041 RESID 10 (A): C 173.800 173.800 174.769 -0.969 RESID 10 (A): CA 51.100 51.100 51.676 -0.576 RESID 10 (A): CB 22.800 22.800 22.179 0.621 RESID 10 (A): H 9.390 9.390 8.461 0.929 RESID 11 (L): N 117.500 117.500 121.029 -3.529 RESID 11 (L): HA 5.790 5.790 5.541 0.249 RESID 11 (L): C 178.100 178.100 175.790 2.310 RESID 11 (L): CA 53.100 53.100 54.018 -0.918 RESID 11 (L): CB 45.400 45.400 46.190 -0.790 RESID 11 (L): H 8.280 8.280 8.304 -0.024 RESID 12 (G): N 113.400 113.400 111.104 2.296 RESID 12 (G): C 174.800 174.800 171.793 3.007 RESID 12 (G): CA 44.500 44.500 45.254 -0.754 RESID 12 (G): H 8.830 8.830 8.543 0.287 RESID 13 (R): N 119.600 119.600 118.910 0.690 RESID 13 (R): HA 5.040 5.040 4.691 0.349 RESID 13 (R): C 174.900 174.900 175.514 -0.614 RESID 13 (R): CA 55.800 55.800 55.064 0.736 RESID 13 (R): CB 33.600 33.600 33.038 0.562 RESID 13 (R): H 8.160 8.160 8.412 -0.252 RESID 14 (R): N 121.900 121.900 121.090 0.810 RESID 14 (R): HA 4.530 4.530 4.548 -0.018 RESID 14 (R): C 174.000 174.000 174.324 -0.324 RESID 14 (R): CA 55.200 55.200 55.670 -0.470 RESID 14 (R): CB 34.700 34.700 33.249 1.451 RESID 14 (R): H 8.780 8.780 8.958 -0.178 RESID 15 (T): N 121.700 121.700 123.300 -1.600 RESID 15 (T): HA 4.420 4.420 4.443 -0.023 RESID 15 (T): C 173.700 173.700 174.294 -0.594 RESID 15 (T): CA 63.600 63.600 62.808 0.792 RESID 15 (T): CB 68.600 68.600 69.257 -0.657 RESID 15 (T): H 8.800 8.800 8.437 0.363 RESID 16 (I): N 124.200 124.200 122.314 1.886 RESID 16 (I): HA 4.940 4.940 5.208 -0.268 RESID 16 (I): CA 59.300 59.300 56.731 2.569 RESID 16 (I): CB 38.200 38.200 39.199 -0.999 RESID 16 (I): H 8.420 8.420 8.667 -0.247 RESID 17 (P): HA 4.180 4.180 4.200 -0.020 RESID 17 (P): C 178.100 178.100 177.249 0.851 RESID 17 (P): CA 67.200 67.200 65.560 1.640 RESID 17 (P): CB 30.700 30.700 31.219 -0.519 RESID 18 (A): N 114.800 114.800 118.603 -3.803 RESID 18 (A): HA 4.270 4.270 4.285 -0.015 RESID 18 (A): C 177.000 177.000 177.611 -0.611 RESID 18 (A): CA 53.100 53.100 52.807 0.293 RESID 18 (A): CB 19.500 19.500 19.429 0.071 RESID 18 (A): H 8.060 8.060 8.054 0.006 RESID 19 (G): N 107.100 107.100 105.371 1.729 RESID 19 (G): C 171.900 171.900 172.050 -0.150 RESID 19 (G): CA 44.000 44.000 44.495 -0.494 RESID 19 (G): H 8.140 8.140 7.408 0.732 RESID 20 (E): N 120.000 120.000 120.351 -0.351 RESID 20 (E): HA 4.320 4.320 4.251 0.069 RESID 20 (E): C 175.600 175.600 175.475 0.125 RESID 20 (E): CA 57.300 57.300 57.102 0.198 RESID 20 (E): CB 29.100 29.100 30.203 -1.103 RESID 20 (E): H 8.380 8.380 8.549 -0.169 RESID 21 (A): N 129.500 129.500 126.284 3.216 RESID 21 (A): HA 4.610 4.610 4.697 -0.087 RESID 21 (A): C 177.200 177.200 175.414 1.786 RESID 21 (A): CA 51.200 51.200 51.138 0.062 RESID 21 (A): CB 22.500 22.500 22.564 -0.063 RESID 21 (A): H 8.660 8.660 8.600 0.060 RESID 22 (R): N 120.400 120.400 117.526 2.874 RESID 22 (R): HA 4.950 4.950 4.827 0.123 RESID 22 (R): C 173.400 173.400 175.706 -2.306 RESID 22 (R): CA 55.500 55.500 53.966 1.534 RESID 22 (R): CB 32.500 32.500 32.617 -0.117 RESID 22 (R): H 8.090 8.090 8.115 -0.025 RESID 23 (S): N 113.800 113.800 114.800 -1.000 RESID 23 (S): HA 5.560 5.560 5.537 0.023 RESID 23 (S): C 174.500 174.500 173.784 0.716 RESID 23 (S): CA 55.600 55.600 56.624 -1.024 RESID 23 (S): CB 67.300 67.300 66.179 1.121 RESID 23 (S): H 8.080 8.080 8.784 -0.704 RESID 24 (I): N 112.700 112.700 119.609 -6.909 RESID 24 (I): HA 4.950 4.950 4.621 0.329 RESID 24 (I): C 175.400 175.400 174.426 0.974 RESID 24 (I): CA 58.300 58.300 60.533 -2.233 RESID 24 (I): CB 39.900 39.900 38.547 1.353 RESID 24 (I): H 7.980 7.980 8.236 -0.256 RESID 25 (I): N 121.800 121.800 126.434 -4.634 RESID 25 (I): HA 4.960 4.960 4.931 0.029 RESID 25 (I): C 174.800 174.800 174.989 -0.189 RESID 25 (I): CA 60.700 60.700 59.908 0.792 RESID 25 (I): CB 41.300 41.300 40.457 0.843 RESID 25 (I): H 8.960 8.960 8.525 0.435 RESID 26 (I): N 127.900 127.900 127.761 0.139 RESID 26 (I): HA 4.770 4.770 4.600 0.170 RESID 26 (I): C 175.000 175.000 175.067 -0.067 RESID 26 (I): CA 59.900 59.900 60.495 -0.595 RESID 26 (I): CB 42.100 42.100 38.130 3.970 RESID 26 (I): H 9.210 9.210 8.844 0.366 RESID 27 (R): N 124.100 124.100 127.333 -3.233 RESID 27 (R): HA 5.850 5.850 5.306 0.544 RESID 27 (R): C 176.200 176.200 175.697 0.503 RESID 27 (R): CA 54.100 54.100 54.571 -0.471 RESID 27 (R): CB 32.900 32.900 33.046 -0.146 RESID 27 (R): H 8.670 8.670 8.819 -0.149 RESID 28 (Q): N 122.900 122.900 119.445 3.455 RESID 28 (Q): HA 4.710 4.710 4.741 -0.031 RESID 28 (Q): C 173.200 173.200 173.684 -0.484 RESID 28 (Q): CA 54.400 54.400 55.695 -1.295 RESID 28 (Q): CB 35.200 35.200 32.881 2.319 RESID 28 (Q): H 9.310 9.310 8.569 0.741 RESID 29 (R): N 121.400 121.400 127.376 -5.976 RESID 29 (R): HA 5.260 5.260 5.148 0.112 RESID 29 (R): C 175.400 175.400 175.919 -0.519 RESID 29 (R): CA 55.100 55.100 54.628 0.472 RESID 29 (R): CB 32.500 32.500 30.157 2.343 RESID 29 (R): H 8.510 8.510 8.064 0.446 RESID 30 (Y): N 120.000 120.000 124.889 -4.889 RESID 30 (Y): HA 4.600 4.600 4.474 0.126 RESID 30 (Y): C 175.600 175.600 176.507 -0.907 RESID 30 (Y): CA 56.900 56.900 58.287 -1.387 RESID 30 (Y): CB 42.700 42.700 40.039 2.661 RESID 30 (Y): H 9.140 9.140 8.585 0.555 RESID 31 (D): N 126.400 126.400 121.719 4.681 RESID 31 (D): HA 4.880 4.880 4.451 0.429 RESID 31 (D): C 174.500 174.500 175.643 -1.143 RESID 31 (D): CA 53.200 53.200 54.999 -1.800 RESID 31 (D): CB 39.200 39.200 40.663 -1.464 RESID 31 (D): H 9.140 9.140 8.900 0.240 RESID 32 (A): N 123.100 123.100 123.926 -0.826 RESID 32 (A): HA 4.690 4.690 4.499 0.191 RESID 32 (A): CA 50.100 50.100 50.140 -0.040 RESID 32 (A): CB 20.200 20.200 19.305 0.895 RESID 32 (A): H 7.770 7.770 7.751 0.019 RESID 33 (P): HA 4.650 4.650 4.409 0.241 RESID 33 (P): C 178.100 178.100 177.761 0.339 RESID 33 (P): CA 62.000 62.000 62.693 -0.693 RESID 33 (P): CB 33.000 33.000 32.586 0.415 RESID 34 (V): N 123.500 123.500 121.617 1.883 RESID 34 (V): HA 3.960 3.960 3.598 0.362 RESID 34 (V): C 177.500 177.500 177.877 -0.377 RESID 34 (V): CA 66.000 66.000 66.680 -0.680 RESID 34 (V): CB 32.000 32.000 31.862 0.138 RESID 34 (V): H 8.570 8.570 8.706 -0.136 RESID 35 (D): N 116.200 116.200 118.650 -2.450 RESID 35 (D): HA 4.290 4.290 4.324 -0.034 RESID 35 (D): C 178.800 178.800 178.815 -0.015 RESID 35 (D): CA 57.500 57.500 57.934 -0.433 RESID 35 (D): CB 40.400 40.400 40.206 0.194 RESID 35 (D): H 8.520 8.520 8.700 -0.180 RESID 36 (E): N 120.100 120.100 119.155 0.945 RESID 36 (E): HA 4.260 4.260 4.130 0.130 RESID 36 (E): C 179.000 179.000 178.981 0.019 RESID 36 (E): CA 58.400 58.400 58.759 -0.359 RESID 36 (E): CB 29.700 29.700 29.707 -0.007 RESID 36 (E): H 7.360 7.360 7.775 -0.415 RESID 37 (V): N 121.800 121.800 119.921 1.879 RESID 37 (V): HA 3.370 3.370 3.640 -0.270 RESID 37 (V): C 177.100 177.100 177.076 0.024 RESID 37 (V): CA 66.900 66.900 66.740 0.160 RESID 37 (V): CB 31.000 31.000 31.622 -0.622 RESID 37 (V): H 7.680 7.680 7.542 0.138 RESID 38 (W): N 119.800 119.800 121.306 -1.506 RESID 38 (W): HA 3.990 3.990 4.320 -0.330 RESID 38 (W): C 180.700 180.700 177.941 2.759 RESID 38 (W): CA 60.900 60.900 60.089 0.811 RESID 38 (W): CB 29.300 29.300 29.916 -0.616 RESID 38 (W): H 9.160 9.160 8.673 0.487 RESID 39 (S): N 116.100 116.100 115.811 0.289 RESID 39 (S): HA 4.010 4.010 4.153 -0.143 RESID 39 (S): C 175.700 175.700 176.479 -0.779 RESID 39 (S): CA 62.700 62.700 61.964 0.736 RESID 39 (S): CB 62.700 62.700 63.123 -0.423 RESID 39 (S): H 8.230 8.230 7.998 0.232 RESID 40 (A): N 122.300 122.300 124.536 -2.236 RESID 40 (A): HA 4.020 4.020 4.184 -0.164 RESID 40 (A): C 176.700 176.700 179.644 -2.944 RESID 40 (A): CA 55.200 55.200 55.213 -0.013 RESID 40 (A): CB 18.800 18.800 18.158 0.642 RESID 40 (A): H 7.770 7.770 7.721 0.049 RESID 41 (C): N 109.400 109.400 114.610 -5.210 RESID 41 (C): HA 4.510 4.510 4.383 0.127 RESID 41 (C): C 172.200 172.200 176.211 -4.011 RESID 41 (C): CA 61.100 61.100 62.361 -1.261 RESID 41 (C): CB 29.800 29.800 27.255 2.545 RESID 41 (C): H 7.080 7.080 8.013 -0.933 RESID 42 (T): N 100.100 100.100 110.299 -10.199 RESID 42 (T): HA 4.240 4.240 4.156 0.084 RESID 42 (T): C 173.500 173.500 174.359 -0.859 RESID 42 (T): CA 62.200 62.200 62.036 0.164 RESID 42 (T): CB 71.800 71.800 69.954 1.846 RESID 42 (T): H 6.800 6.800 7.360 -0.560 RESID 43 (D): N 123.000 123.000 124.631 -1.631 RESID 43 (D): HA 5.080 5.080 4.858 0.222 RESID 43 (D): CA 50.600 50.600 52.017 -1.417 RESID 43 (D): CB 42.000 42.000 42.268 -0.268 RESID 43 (D): H 8.040 8.040 7.779 0.261 RESID 44 (P): HA 3.960 3.960 4.141 -0.181 RESID 44 (P): C 176.300 176.300 177.446 -1.146 RESID 44 (P): CA 65.900 65.900 65.361 0.539 RESID 44 (P): CB 32.700 32.700 31.898 0.802 RESID 45 (N): N 112.700 112.700 113.631 -0.931 RESID 45 (N): HA 4.520 4.520 4.739 -0.219 RESID 45 (N): C 175.900 175.900 176.602 -0.702 RESID 45 (N): CA 55.100 55.100 54.994 0.106 RESID 45 (N): CB 38.900 38.900 38.512 0.388 RESID 45 (N): H 8.160 8.160 8.266 -0.106 RESID 46 (R): N 117.700 117.700 118.278 -0.578 RESID 46 (R): HA 4.250 4.250 4.511 -0.261 RESID 46 (R): C 177.100 177.100 178.513 -1.413 RESID 46 (R): CA 58.400 58.400 58.026 0.374 RESID 46 (R): CB 31.800 31.800 31.248 0.552 RESID 46 (R): H 7.940 7.940 7.862 0.078 RESID 47 (I): N 120.100 120.100 121.169 -1.069 RESID 47 (I): HA 3.420 3.420 3.350 0.070 RESID 47 (I): C 177.400 177.400 176.468 0.932 RESID 47 (I): CA 64.400 64.400 64.434 -0.034 RESID 47 (I): CB 39.500 39.500 37.722 1.778 RESID 47 (I): H 8.610 8.610 7.753 0.857 RESID 48 (N): N 112.100 112.100 117.013 -4.913 RESID 48 (N): HA 3.780 3.780 4.341 -0.561 RESID 48 (N): C 175.300 175.300 176.440 -1.140 RESID 48 (N): CA 54.400 54.400 55.119 -0.719 RESID 48 (N): CB 38.200 38.200 38.057 0.143 RESID 48 (N): H 7.440 7.440 8.008 -0.568 RESID 49 (R): N 115.600 115.600 120.245 -4.645 RESID 49 (R): HA 4.120 4.120 4.419 -0.299 RESID 49 (R): C 174.700 174.700 176.049 -1.349 RESID 49 (R): CA 55.900 55.900 57.087 -1.187 RESID 49 (R): CB 29.900 29.900 31.677 -1.778 RESID 49 (R): H 7.370 7.370 7.438 -0.068 RESID 50 (W): N 112.500 112.500 115.469 -2.969 RESID 50 (W): HA 4.860 4.860 4.913 -0.053 RESID 50 (W): C 173.400 173.400 174.888 -1.488 RESID 50 (W): CA 55.800 55.800 56.555 -0.755 RESID 50 (W): CB 31.500 31.500 30.691 0.809 RESID 50 (W): H 6.860 6.860 7.064 -0.204 RESID 51 (F): N 126.400 126.400 120.312 6.088 RESID 51 (F): HA 4.690 4.690 4.548 0.142 RESID 51 (F): C 173.000 173.000 173.884 -0.884 RESID 51 (F): CA 55.000 55.000 57.559 -2.559 RESID 51 (F): CB 37.600 37.600 41.208 -3.608 RESID 51 (F): H 7.830 7.830 7.312 0.518 RESID 52 (I): N 126.800 126.800 119.002 7.798 RESID 52 (I): HA 3.760 3.760 4.167 -0.407 RESID 52 (I): C 172.600 172.600 173.911 -1.311 RESID 52 (I): CA 59.900 59.900 59.739 0.161 RESID 52 (I): CB 41.600 41.600 41.848 -0.248 RESID 52 (I): H 6.010 6.010 7.447 -1.437 RESID 53 (E): N 124.400 124.400 123.259 1.141 RESID 53 (E): HA 3.850 3.850 4.304 -0.454 RESID 53 (E): CA 54.800 54.800 54.491 0.309 RESID 53 (E): CB 31.700 31.700 28.915 2.785 RESID 53 (E): H 8.280 8.280 8.392 -0.112 RESID 54 (P): HA 4.920 4.920 5.113 -0.193 RESID 54 (P): C 175.500 175.500 176.255 -0.755 RESID 54 (P): CA 62.000 62.000 61.775 0.225 RESID 54 (P): CB 31.800 31.800 33.410 -1.610 RESID 55 (K): N 120.200 120.200 123.425 -3.225 RESID 55 (K): HA 4.780 4.780 4.758 0.022 RESID 55 (K): C 176.000 176.000 175.491 0.509 RESID 55 (K): CA 54.200 54.200 54.962 -0.762 RESID 55 (K): CB 35.300 35.300 35.999 -0.699 RESID 55 (K): H 8.370 8.370 8.942 -0.572 RESID 56 (G): N 109.400 109.400 109.738 -0.338 RESID 56 (G): C 171.400 171.400 173.369 -1.969 RESID 56 (G): CA 45.400 45.400 45.699 -0.299 RESID 56 (G): H 8.640 8.640 7.901 0.739 RESID 57 (D): N 123.800 123.800 120.794 3.006 RESID 57 (D): HA 4.900 4.900 4.657 0.243 RESID 57 (D): C 175.600 175.600 177.364 -1.764 RESID 57 (D): CA 52.400 52.400 54.809 -2.409 RESID 57 (D): CB 40.700 40.700 41.724 -1.024 RESID 57 (D): H 7.790 7.790 8.522 -0.732 RESID 58 (L): N 122.800 122.800 114.053 8.747 RESID 58 (L): HA 4.270 4.270 3.985 0.285 RESID 58 (L): C 173.700 173.700 176.916 -3.216 RESID 58 (L): CA 54.500 54.500 56.393 -1.893 RESID 58 (L): CB 38.300 38.300 40.586 -2.286 RESID 58 (L): H 8.330 8.330 8.088 0.242 RESID 59 (R): N 121.800 121.800 118.551 3.249 RESID 59 (R): HA 4.710 4.710 4.498 0.212 RESID 59 (R): CA 54.100 54.100 54.493 -0.393 RESID 59 (R): CB 31.800 31.800 31.550 0.249 RESID 59 (R): H 8.120 8.120 7.489 0.631 RESID 60 (E): N 122.800 122.800 120.830 1.970 RESID 60 (E): HA 3.870 3.870 4.033 -0.163 RESID 60 (E): C 177.200 177.200 177.756 -0.556 RESID 60 (E): CA 60.000 60.000 58.025 1.975 RESID 60 (E): CB 30.200 30.200 29.557 0.643 RESID 60 (E): H 9.130 9.130 8.538 0.592 RESID 61 (G): N 117.100 117.100 114.907 2.193 RESID 61 (G): C 174.900 174.900 174.092 0.808 RESID 61 (G): CA 45.600 45.600 44.950 0.650 RESID 61 (G): H 8.710 8.710 8.348 0.362 RESID 62 (G): N 110.300 110.300 109.538 0.762 RESID 62 (G): C 174.200 174.200 172.639 1.561 RESID 62 (G): CA 43.400 43.400 44.011 -0.611 RESID 62 (G): H 8.760 8.760 8.265 0.495 RESID 63 (N): N 117.800 117.800 116.578 1.222 RESID 63 (N): HA 5.490 5.490 5.095 0.395 RESID 63 (N): C 171.400 171.400 173.530 -2.130 RESID 63 (N): CA 52.900 52.900 52.193 0.707 RESID 63 (N): CB 41.500 41.500 41.651 -0.151 RESID 63 (N): H 8.890 8.890 8.226 0.664 RESID 64 (F): N 113.500 113.500 114.311 -0.811 RESID 64 (F): HA 5.500 5.500 5.052 0.448 RESID 64 (F): C 173.200 173.200 172.812 0.388 RESID 64 (F): CA 55.900 55.900 56.109 -0.209 RESID 64 (F): CB 44.600 44.600 42.376 2.224 RESID 64 (F): H 8.700 8.700 8.543 0.157 RESID 65 (A): N 122.200 122.200 122.318 -0.118 RESID 65 (A): HA 4.350 4.350 4.826 -0.476 RESID 65 (A): C 176.000 176.000 175.132 0.868 RESID 65 (A): CA 52.500 52.500 51.059 1.441 RESID 65 (A): CB 21.800 21.800 22.253 -0.453 RESID 65 (A): H 8.690 8.690 8.602 0.088 RESID 66 (L): N 123.800 123.800 123.659 0.141 RESID 66 (L): HA 4.520 4.520 4.512 0.008 RESID 66 (L): C 175.800 175.800 177.898 -2.098 RESID 66 (L): CA 52.500 52.500 56.047 -3.547 RESID 66 (L): CB 42.400 42.400 42.891 -0.491 RESID 66 (L): H 8.350 8.350 8.311 0.039 RESID 67 (Q): N 127.400 127.400 115.541 11.859 RESID 67 (Q): HA 3.900 3.900 4.330 -0.430 RESID 67 (Q): C 176.600 176.600 175.682 0.918 RESID 67 (Q): CA 57.800 57.800 55.839 1.961 RESID 67 (Q): CB 28.000 28.000 31.091 -3.091 RESID 67 (Q): H 8.590 8.590 8.178 0.412 RESID 68 (G): N 114.800 114.800 108.158 6.642 RESID 68 (G): C 173.700 173.700 173.067 0.633 RESID 68 (G): CA 45.700 45.700 45.209 0.491 RESID 68 (G): H 8.920 8.920 8.125 0.795 RESID 69 (N): N 124.000 124.000 117.411 6.589 RESID 69 (N): HA 4.600 4.600 4.413 0.187 RESID 69 (N): C 173.300 173.300 172.660 0.640 RESID 69 (N): CA 52.900 52.900 53.423 -0.523 RESID 69 (N): CB 41.600 41.600 40.255 1.345 RESID 69 (N): H 8.360 8.360 8.007 0.353 RESID 70 (A): N 127.200 127.200 119.328 7.872 RESID 70 (A): HA 4.170 4.170 4.388 -0.218 RESID 70 (A): C 174.500 174.500 174.833 -0.333 RESID 70 (A): CA 52.500 52.500 51.074 1.426 RESID 70 (A): CB 18.600 18.600 20.795 -2.195 RESID 70 (A): H 8.930 8.930 7.532 1.398 RESID 71 (S): N 111.000 111.000 114.093 -3.093 RESID 71 (S): HA 4.170 4.170 4.896 -0.726 RESID 71 (S): C 170.900 170.900 173.398 -2.498 RESID 71 (S): CA 56.300 56.300 56.408 -0.108 RESID 71 (S): CB 66.600 66.600 66.609 -0.009 RESID 71 (S): H 7.980 7.980 7.783 0.197 RESID 72 (G): N 102.700 102.700 108.364 -5.664 RESID 72 (G): C 171.700 171.700 171.948 -0.248 RESID 72 (G): CA 46.200 46.200 45.487 0.713 RESID 72 (G): H 6.940 6.940 8.064 -1.124 RESID 73 (D): N 117.900 117.900 119.150 -1.250 RESID 73 (D): HA 5.430 5.430 5.335 0.095 RESID 73 (D): C 176.100 176.100 175.498 0.602 RESID 73 (D): CA 52.700 52.700 53.167 -0.467 RESID 73 (D): CB 43.600 43.600 45.336 -1.736 RESID 73 (D): H 8.770 8.770 8.381 0.389 RESID 74 (I): N 120.200 120.200 121.111 -0.911 RESID 74 (I): HA 4.530 4.530 4.395 0.135 RESID 74 (I): C 175.600 175.600 176.761 -1.161 RESID 74 (I): CA 61.700 61.700 59.122 2.578 RESID 74 (I): CB 36.700 36.700 36.013 0.687 RESID 74 (I): H 8.060 8.060 8.438 -0.378 RESID 75 (L): N 130.400 130.400 128.574 1.826 RESID 75 (L): HA 4.330 4.330 4.278 0.052 RESID 75 (L): C 178.100 178.100 177.063 1.037 RESID 75 (L): CA 57.000 57.000 56.736 0.264 RESID 75 (L): CB 42.000 42.000 42.660 -0.660 RESID 75 (L): H 8.710 8.710 8.299 0.411 RESID 76 (R): N 115.700 115.700 117.605 -1.905 RESID 76 (R): HA 4.840 4.840 4.591 0.249 RESID 76 (R): C 174.900 174.900 173.883 1.017 RESID 76 (R): CA 54.700 54.700 55.930 -1.230 RESID 76 (R): CB 33.900 33.900 32.335 1.565 RESID 76 (R): H 8.130 8.130 7.781 0.349 RESID 77 (C): N 127.100 127.100 124.080 3.020 RESID 77 (C): HA 5.130 5.130 5.174 -0.044 RESID 77 (C): C 171.700 171.700 174.632 -2.932 RESID 77 (C): CA 54.600 54.600 56.973 -2.373 RESID 77 (C): CB 33.000 33.000 28.367 4.633 RESID 77 (C): H 10.630 10.630 8.721 1.909 RESID 78 (E): N 128.200 128.200 126.691 1.509 RESID 78 (E): HA 4.950 4.950 4.706 0.244 RESID 78 (E): CA 52.100 52.100 53.498 -1.397 RESID 78 (E): CB 30.500 30.500 30.654 -0.154 RESID 78 (E): H 9.460 9.460 8.905 0.555 RESID 79 (P): HA 2.780 2.780 3.679 -0.899 RESID 79 (P): CA 60.500 60.500 61.202 -0.702 RESID 79 (P): CB 31.600 31.600 31.351 0.249 RESID 80 (P): HA 2.250 2.250 2.878 -0.628 RESID 80 (P): C 171.400 171.400 176.156 -4.756 RESID 80 (P): CA 63.700 63.700 61.404 2.296 RESID 80 (P): CB 30.500 30.500 32.309 -1.809 RESID 81 (R): N 113.700 113.700 120.151 -6.451 RESID 81 (R): HA 4.700 4.700 3.886 0.814 RESID 81 (R): C 176.500 176.500 175.440 1.060 RESID 81 (R): CA 57.400 57.400 58.539 -1.139 RESID 81 (R): CB 34.200 34.200 30.910 3.290 RESID 81 (R): H 7.640 7.640 7.303 0.337 RESID 82 (R): N 121.000 121.000 113.101 7.899 RESID 82 (R): HA 5.700 5.700 5.105 0.595 RESID 82 (R): C 172.700 172.700 173.694 -0.994 RESID 82 (R): CA 55.900 55.900 54.675 1.225 RESID 82 (R): CB 34.100 34.100 33.871 0.229 RESID 82 (R): H 7.710 7.710 7.653 0.057 RESID 83 (L): N 130.800 130.800 122.134 8.666 RESID 83 (L): HA 5.250 5.250 5.153 0.097 RESID 83 (L): C 174.000 174.000 175.000 -1.000 RESID 83 (L): CA 53.700 53.700 53.853 -0.153 RESID 83 (L): CB 47.100 47.100 46.102 0.997 RESID 83 (L): H 9.080 9.080 8.819 0.261 RESID 84 (T): N 124.200 124.200 121.275 2.925 RESID 84 (T): HA 5.340 5.340 5.257 0.083 RESID 84 (T): C 174.100 174.100 173.758 0.342 RESID 84 (T): CA 62.700 62.700 61.668 1.032 RESID 84 (T): CB 69.600 69.600 70.669 -1.069 RESID 84 (T): H 9.310 9.310 8.192 1.118 RESID 85 (I): N 121.600 121.600 120.951 0.649 RESID 85 (I): HA 5.630 5.630 5.095 0.535 RESID 85 (I): C 175.000 175.000 173.784 1.216 RESID 85 (I): CA 59.300 59.300 59.338 -0.038 RESID 85 (I): CB 40.900 40.900 42.264 -1.364 RESID 85 (I): H 9.700 9.700 9.103 0.597 RESID 86 (S): N 117.900 117.900 117.438 0.462 RESID 86 (S): HA 5.270 5.270 5.336 -0.066 RESID 86 (S): C 172.200 172.200 174.413 -2.213 RESID 86 (S): CA 57.600 57.600 57.269 0.331 RESID 86 (S): CB 65.700 65.700 64.947 0.753 RESID 86 (S): H 9.290 9.290 8.659 0.631 RESID 87 (W): N 120.000 120.000 126.751 -6.751 RESID 87 (W): HA 5.130 5.130 5.191 -0.061 RESID 87 (W): C 175.500 175.500 173.375 2.125 RESID 87 (W): CA 57.900 57.900 56.589 1.311 RESID 87 (W): CB 31.500 31.500 31.804 -0.304 RESID 87 (W): H 7.790 7.790 8.840 -1.050 RESID 88 (V): N 132.200 132.200 128.785 3.415 RESID 88 (V): HA 4.460 4.460 4.284 0.176 RESID 88 (V): C 175.100 175.100 174.440 0.660 RESID 88 (V): CA 62.000 62.000 61.138 0.862 RESID 88 (V): CB 32.500 32.500 31.552 0.948 RESID 88 (V): H 9.620 9.620 7.964 1.656 RESID 89 (Y): N 130.300 130.300 129.639 0.661 RESID 89 (Y): HA 4.440 4.440 4.366 0.074 RESID 89 (Y): C 173.900 173.900 175.496 -1.596 RESID 89 (Y): CA 56.800 56.800 57.703 -0.903 RESID 89 (Y): CB 42.100 42.100 40.452 1.648 RESID 89 (Y): H 9.670 9.670 8.571 1.099 RESID 90 (E): N 127.100 127.100 127.310 -0.210 RESID 90 (E): HA 3.940 3.940 4.086 -0.146 RESID 90 (E): C 176.700 176.700 176.794 -0.094 RESID 90 (E): CA 58.300 58.300 58.035 0.265 RESID 90 (E): CB 29.200 29.200 29.276 -0.076 RESID 90 (E): H 8.080 8.080 7.599 0.481 RESID 91 (G): N 113.100 113.100 111.916 1.184 RESID 91 (G): C 173.900 173.900 174.335 -0.435 RESID 91 (G): CA 45.200 45.200 45.410 -0.210 RESID 91 (G): H 8.850 8.850 8.598 0.252 RESID 92 (K): N 120.100 120.100 120.488 -0.388 RESID 92 (K): HA 4.990 4.990 4.979 0.011 RESID 92 (K): CA 52.500 52.500 53.336 -0.835 RESID 92 (K): CB 33.200 33.200 34.309 -1.109 RESID 92 (K): H 8.270 8.270 8.032 0.238 RESID 93 (P): HA 4.620 4.620 4.550 0.070 RESID 93 (P): C 176.700 176.700 176.489 0.211 RESID 93 (P): CA 62.400 62.400 62.546 -0.146 RESID 93 (P): CB 31.400 31.400 32.371 -0.971 RESID 94 (D): N 124.500 124.500 119.232 5.268 RESID 94 (D): HA 4.860 4.860 4.948 -0.088 RESID 94 (D): C 177.100 177.100 176.283 0.817 RESID 94 (D): CA 55.900 55.900 55.666 0.234 RESID 94 (D): CB 40.500 40.500 42.042 -1.542 RESID 94 (D): H 8.850 8.850 8.631 0.219 RESID 95 (S): N 118.600 118.600 115.846 2.754 RESID 95 (S): HA 5.280 5.280 5.265 0.015 RESID 95 (S): C 173.700 173.700 173.604 0.096 RESID 95 (S): CA 57.900 57.900 57.068 0.832 RESID 95 (S): CB 65.600 65.600 67.431 -1.831 RESID 95 (S): H 9.260 9.260 8.262 0.998 RESID 96 (E): N 124.100 124.100 123.294 0.806 RESID 96 (E): HA 5.180 5.180 4.906 0.274 RESID 96 (E): C 172.400 172.400 175.630 -3.230 RESID 96 (E): CA 57.200 57.200 55.541 1.659 RESID 96 (E): CB 36.100 36.100 31.458 4.642 RESID 96 (E): H 8.620 8.620 8.341 0.279 RESID 97 (V): N 128.100 128.100 127.057 1.043 RESID 97 (V): HA 4.770 4.770 4.565 0.205 RESID 97 (V): C 173.100 173.100 174.498 -1.398 RESID 97 (V): CA 60.100 60.100 61.680 -1.580 RESID 97 (V): CB 34.200 34.200 32.471 1.729 RESID 97 (V): H 9.180 9.180 8.772 0.408 RESID 98 (E): N 126.200 126.200 128.491 -2.291 RESID 98 (E): HA 5.580 5.580 5.166 0.414 RESID 98 (E): C 172.100 172.100 174.724 -2.624 RESID 98 (E): CA 54.200 54.200 54.224 -0.024 RESID 98 (E): CB 35.200 35.200 33.328 1.872 RESID 98 (E): H 9.300 9.300 8.418 0.882 RESID 99 (L): N 128.600 128.600 127.683 0.917 RESID 99 (L): HA 5.080 5.080 4.722 0.358 RESID 99 (L): C 175.100 175.100 175.491 -0.391 RESID 99 (L): CA 52.700 52.700 53.814 -1.114 RESID 99 (L): CB 46.400 46.400 43.735 2.665 RESID 99 (L): H 9.330 9.330 8.744 0.586 RESID 100 (R): N 124.700 124.700 124.532 0.168 RESID 100 (R): HA 5.390 5.390 4.772 0.618 RESID 100 (R): C 175.400 175.400 174.676 0.724 RESID 100 (R): CA 54.600 54.600 54.967 -0.367 RESID 100 (R): CB 34.100 34.100 33.629 0.471 RESID 100 (R): H 9.430 9.430 8.524 0.906 RESID 101 (L): N 122.900 122.900 124.517 -1.617 RESID 101 (L): HA 5.620 5.620 5.696 -0.076 RESID 101 (L): C 177.100 177.100 175.894 1.206 RESID 101 (L): CA 53.000 53.000 53.148 -0.148 RESID 101 (L): CB 44.900 44.900 45.355 -0.455 RESID 101 (L): H 9.120 9.120 8.217 0.903 RESID 102 (S): N 113.800 113.800 114.941 -1.141 RESID 102 (S): HA 4.690 4.690 4.510 0.180 RESID 102 (S): C 172.700 172.700 172.743 -0.043 RESID 102 (S): CA 57.000 57.000 57.456 -0.456 RESID 102 (S): CB 65.700 65.700 65.783 -0.083 RESID 102 (S): H 8.770 8.770 8.347 0.423 RESID 103 (E): N 123.400 123.400 127.332 -3.932 RESID 103 (E): HA 4.440 4.440 4.756 -0.316 RESID 103 (E): C 176.600 176.600 176.190 0.410 RESID 103 (E): CA 57.500 57.500 56.517 0.983 RESID 103 (E): CB 30.200 30.200 30.043 0.157 RESID 103 (E): H 9.200 9.200 8.656 0.544 RESID 104 (E): N 126.500 126.500 126.415 0.085 RESID 104 (E): HA 4.450 4.450 4.682 -0.232 RESID 104 (E): C 175.600 175.600 175.805 -0.205 RESID 104 (E): CA 55.700 55.700 55.127 0.573 RESID 104 (E): CB 31.300 31.300 32.334 -1.034 RESID 104 (E): H 8.110 8.110 8.548 -0.438 RESID 105 (G): N 118.000 118.000 115.222 2.778 RESID 105 (G): C 174.700 174.700 174.029 0.671 RESID 105 (G): CA 47.100 47.100 46.731 0.368 RESID 105 (G): H 9.030 9.030 8.881 0.149 RESID 106 (D): N 126.200 126.200 125.347 0.853 RESID 106 (D): HA 4.750 4.750 4.811 -0.061 RESID 106 (D): C 175.600 175.600 174.697 0.903 RESID 106 (D): CA 54.300 54.300 53.924 0.376 RESID 106 (D): CB 40.800 40.800 41.833 -1.033 RESID 106 (D): H 8.800 8.800 8.181 0.619 RESID 107 (G): N 109.500 109.500 106.788 2.712 RESID 107 (G): C 174.400 174.400 172.466 1.934 RESID 107 (G): CA 44.800 44.800 45.739 -0.939 RESID 107 (G): H 8.040 8.040 7.673 0.367 RESID 108 (T): N 120.400 120.400 115.302 5.098 RESID 108 (T): HA 4.970 4.970 5.303 -0.333 RESID 108 (T): C 173.000 173.000 172.911 0.089 RESID 108 (T): CA 63.500 63.500 61.622 1.878 RESID 108 (T): CB 73.000 73.000 72.523 0.477 RESID 108 (T): H 9.010 9.010 8.734 0.276 RESID 109 (L): N 129.000 129.000 129.530 -0.530 RESID 109 (L): HA 4.790 4.790 4.742 0.048 RESID 109 (L): C 173.500 173.500 174.575 -1.075 RESID 109 (L): CA 54.300 54.300 54.193 0.107 RESID 109 (L): CB 42.900 42.900 42.453 0.447 RESID 109 (L): H 9.410 9.410 8.679 0.731 RESID 110 (L): N 132.200 132.200 129.448 2.752 RESID 110 (L): HA 4.820 4.820 5.047 -0.227 RESID 110 (L): C 174.100 174.100 174.859 -0.759 RESID 110 (L): CA 54.900 54.900 54.132 0.768 RESID 110 (L): CB 45.300 45.300 43.793 1.507 RESID 110 (L): H 9.430 9.430 8.927 0.503 RESID 111 (E): N 125.800 125.800 127.087 -1.287 RESID 111 (E): HA 5.530 5.530 4.785 0.745 RESID 111 (E): C 173.500 173.500 174.439 -0.939 RESID 111 (E): CA 54.500 54.500 54.862 -0.362 RESID 111 (E): CB 33.100 33.100 32.869 0.231 RESID 111 (E): H 8.970 8.970 8.620 0.350 RESID 112 (L): N 127.300 127.300 128.519 -1.219 RESID 112 (L): HA 5.030 5.030 4.737 0.293 RESID 112 (L): C 173.700 173.700 174.379 -0.679 RESID 112 (L): CA 53.200 53.200 53.827 -0.627 RESID 112 (L): CB 45.400 45.400 44.495 0.905 RESID 112 (L): H 8.950 8.950 8.684 0.266 RESID 113 (E): N 127.900 127.900 126.533 1.367 RESID 113 (E): HA 5.750 5.750 5.148 0.602 RESID 113 (E): C 174.200 174.200 174.536 -0.336 RESID 113 (E): CA 52.900 52.900 54.009 -1.109 RESID 113 (E): CB 33.300 33.300 33.519 -0.219 RESID 113 (E): H 9.350 9.350 8.323 1.027 RESID 114 (H): N 128.200 128.200 125.960 2.240 RESID 114 (H): HA 5.240 5.240 5.099 0.141 RESID 114 (H): C 173.900 173.900 173.039 0.861 RESID 114 (H): CA 54.300 54.300 55.043 -0.743 RESID 114 (H): CB 34.600 34.600 33.276 1.324 RESID 114 (H): H 8.770 8.770 8.696 0.074 RESID 115 (A): N 128.600 128.600 131.355 -2.755 RESID 115 (A): HA 5.150 5.150 5.485 -0.335 RESID 115 (A): C 175.400 175.400 175.796 -0.396 RESID 115 (A): CA 50.100 50.100 50.480 -0.380 RESID 115 (A): CB 22.500 22.500 20.967 1.533 RESID 115 (A): H 9.360 9.360 8.403 0.957 RESID 116 (T): N 115.800 115.800 119.237 -3.437 RESID 116 (T): HA 4.960 4.960 4.994 -0.034 RESID 116 (T): C 172.200 172.200 175.555 -3.355 RESID 116 (T): CA 58.800 58.800 58.931 -0.131 RESID 116 (T): CB 69.200 69.200 70.891 -1.691 RESID 116 (T): H 8.760 8.760 8.192 0.568 RESID 117 (T): N 116.000 116.000 116.284 -0.284 RESID 117 (T): HA 4.390 4.390 4.344 0.046 RESID 117 (T): C 174.400 174.400 174.930 -0.530 RESID 117 (T): CA 62.900 62.900 63.952 -1.052 RESID 117 (T): CB 68.800 68.800 68.892 -0.092 RESID 117 (T): H 8.460 8.460 8.953 -0.493 RESID 118 (S): N 116.400 116.400 117.595 -1.195 RESID 118 (S): HA 4.890 4.890 4.515 0.375 RESID 118 (S): C 174.700 174.700 174.965 -0.265 RESID 118 (S): CA 55.400 55.400 56.944 -1.544 RESID 118 (S): CB 63.000 63.000 63.836 -0.836 RESID 118 (S): H 7.730 7.730 7.608 0.122 RESID 119 (E): N 130.300 130.300 128.989 1.311 RESID 119 (E): HA 3.940 3.940 4.044 -0.104 RESID 119 (E): C 178.400 178.400 178.210 0.190 RESID 119 (E): CA 59.900 59.900 59.407 0.493 RESID 119 (E): CB 29.700 29.700 29.698 0.003 RESID 119 (E): H 9.000 9.000 9.156 -0.156 RESID 120 (Q): N 117.300 117.300 118.446 -1.146 RESID 120 (Q): HA 4.120 4.120 4.064 0.056 RESID 120 (Q): C 177.900 177.900 178.487 -0.587 RESID 120 (Q): CA 58.400 58.400 58.495 -0.094 RESID 120 (Q): CB 28.000 28.000 28.568 -0.568 RESID 120 (Q): H 8.410 8.410 8.122 0.288 RESID 121 (M): N 118.300 118.300 119.714 -1.414 RESID 121 (M): HA 4.240 4.240 4.131 0.109 RESID 121 (M): C 176.400 176.400 177.989 -1.589 RESID 121 (M): CA 57.300 57.300 58.350 -1.050 RESID 121 (M): CB 32.400 32.400 32.645 -0.245 RESID 121 (M): H 7.640 7.640 7.654 -0.014 RESID 122 (L): N 118.700 118.700 120.268 -1.568 RESID 122 (L): HA 3.630 3.630 3.911 -0.281 RESID 122 (L): C 177.100 177.100 179.195 -2.095 RESID 122 (L): CA 58.300 58.300 57.869 0.431 RESID 122 (L): CB 41.900 41.900 41.725 0.175 RESID 122 (L): H 7.470 7.470 7.832 -0.362 RESID 123 (V): N 114.600 114.600 118.521 -3.921 RESID 123 (V): HA 3.360 3.360 3.584 -0.224 RESID 123 (V): C 176.700 176.700 177.659 -0.959 RESID 123 (V): CA 66.600 66.600 67.158 -0.558 RESID 123 (V): CB 31.800 31.800 31.474 0.325 RESID 123 (V): H 7.040 7.040 7.821 -0.781 RESID 124 (E): N 116.700 116.700 120.451 -3.751 RESID 124 (E): HA 3.900 3.900 3.898 0.002 RESID 124 (E): C 180.700 180.700 178.744 1.956 RESID 124 (E): CA 59.300 59.300 59.862 -0.562 RESID 124 (E): CB 29.900 29.900 29.680 0.220 RESID 124 (E): H 7.200 7.200 7.642 -0.442 RESID 125 (V): N 114.700 114.700 115.074 -0.374 RESID 125 (V): HA 3.930 3.930 3.673 0.257 RESID 125 (V): C 177.900 177.900 177.726 0.174 RESID 125 (V): CA 63.800 63.800 64.514 -0.714 RESID 125 (V): CB 30.400 30.400 30.448 -0.048 RESID 125 (V): H 8.620 8.620 7.797 0.823 RESID 126 (G): N 112.200 112.200 108.692 3.508 RESID 126 (G): C 174.800 174.800 175.445 -0.645 RESID 126 (G): CA 47.200 47.200 46.674 0.526 RESID 126 (G): H 7.750 7.750 7.793 -0.043 RESID 127 (V): N 119.100 119.100 122.369 -3.269 RESID 127 (V): HA 3.510 3.510 3.803 -0.293 RESID 127 (V): C 179.100 179.100 177.650 1.450 RESID 127 (V): CA 67.400 67.400 66.285 1.115 RESID 127 (V): CB 32.500 32.500 31.513 0.987 RESID 127 (V): H 7.680 7.680 7.249 0.431 RESID 128 (G): N 106.300 106.300 107.264 -0.964 RESID 128 (G): C 177.900 177.900 175.984 1.916 RESID 128 (G): CA 47.300 47.300 47.229 0.071 RESID 128 (G): H 8.210 8.210 8.148 0.062 RESID 129 (W): N 122.500 122.500 120.956 1.544 RESID 129 (W): HA 4.890 4.890 4.545 0.345 RESID 129 (W): C 179.100 179.100 177.990 1.110 RESID 129 (W): CA 59.800 59.800 58.748 1.052 RESID 129 (W): CB 30.100 30.100 29.882 0.218 RESID 129 (W): H 8.880 8.880 7.751 1.129 RESID 130 (E): N 119.000 119.000 120.841 -1.841 RESID 130 (E): HA 4.020 4.020 4.097 -0.077 RESID 130 (E): C 179.300 179.300 179.021 0.279 RESID 130 (E): CA 62.900 62.900 59.309 3.591 RESID 130 (E): CB 30.600 30.600 29.593 1.007 RESID 130 (E): H 8.210 8.210 7.747 0.463 RESID 131 (M): N 117.100 117.100 118.194 -1.094 RESID 131 (M): HA 4.330 4.330 4.069 0.261 RESID 131 (M): C 178.500 178.500 178.233 0.267 RESID 131 (M): CA 57.700 57.700 58.945 -1.245 RESID 131 (M): CB 30.600 30.600 32.629 -2.029 RESID 131 (M): H 8.210 8.210 8.318 -0.108 RESID 132 (A): N 121.400 121.400 123.737 -2.337 RESID 132 (A): HA 4.720 4.720 4.654 0.065 RESID 132 (A): C 180.900 180.900 179.933 0.967 RESID 132 (A): CA 55.700 55.700 55.267 0.434 RESID 132 (A): CB 18.200 18.200 18.953 -0.753 RESID 132 (A): H 7.910 7.910 7.834 0.076 RESID 133 (L): N 117.200 117.200 117.485 -0.285 RESID 133 (L): HA 4.150 4.150 4.339 -0.189 RESID 133 (L): C 180.300 180.300 179.136 1.164 RESID 133 (L): CA 57.300 57.300 56.391 0.909 RESID 133 (L): CB 40.600 40.600 40.711 -0.111 RESID 133 (L): H 9.190 9.190 8.437 0.753 RESID 134 (D): N 122.600 122.600 122.133 0.467 RESID 134 (D): HA 4.580 4.580 4.337 0.243 RESID 134 (D): C 179.900 179.900 178.316 1.584 RESID 134 (D): CA 57.800 57.800 57.695 0.105 RESID 134 (D): CB 39.800 39.800 40.767 -0.966 RESID 134 (D): H 7.930 7.930 8.061 -0.131 RESID 135 (F): N 119.300 119.300 117.432 1.868 RESID 135 (F): HA 4.580 4.580 4.474 0.106 RESID 135 (F): C 178.000 178.000 177.968 0.032 RESID 135 (F): CA 61.700 61.700 60.352 1.348 RESID 135 (F): CB 39.400 39.400 38.897 0.504 RESID 135 (F): H 7.690 7.690 8.200 -0.510 RESID 136 (L): N 124.400 124.400 121.891 2.509 RESID 136 (L): HA 3.200 3.200 4.138 -0.938 RESID 136 (L): C 178.800 178.800 178.216 0.584 RESID 136 (L): CA 58.400 58.400 56.464 1.936 RESID 136 (L): CB 38.800 38.800 40.965 -2.165 RESID 136 (L): H 7.930 7.930 8.316 -0.386 RESID 137 (G): N 104.200 104.200 107.488 -3.288 RESID 137 (G): C 176.100 176.100 176.185 -0.085 RESID 137 (G): CA 47.900 47.900 47.490 0.409 RESID 137 (G): H 8.340 8.340 8.148 0.192 RESID 138 (M): N 119.300 119.300 121.015 -1.715 RESID 138 (M): HA 4.090 4.090 4.308 -0.218 RESID 138 (M): C 177.700 177.700 177.974 -0.274 RESID 138 (M): CA 59.400 59.400 57.532 1.868 RESID 138 (M): CB 34.500 34.500 31.765 2.735 RESID 138 (M): H 7.550 7.550 8.126 -0.576 RESID 139 (F): N 120.400 120.400 120.045 0.355 RESID 139 (F): HA 4.380 4.380 4.195 0.185 RESID 139 (F): C 179.100 179.100 177.736 1.364 RESID 139 (F): CA 60.800 60.800 61.515 -0.715 RESID 139 (F): CB 39.200 39.200 39.167 0.033 RESID 139 (F): H 8.600 8.600 7.864 0.736 RESID 140 (I): N 121.300 121.300 116.825 4.475 RESID 140 (I): HA 3.420 3.420 3.702 -0.282 RESID 140 (I): C 177.500 177.500 177.240 0.260 RESID 140 (I): CA 63.100 63.100 63.606 -0.506 RESID 140 (I): CB 37.100 37.100 38.157 -1.057 RESID 140 (I): H 8.780 8.780 8.253 0.527 RESID 141 (R): N 116.500 116.500 119.629 -3.129 RESID 141 (R): HA 4.220 4.220 4.377 -0.157 RESID 141 (R): C 176.700 176.700 177.683 -0.983 RESID 141 (R): CA 57.500 57.500 56.965 0.535 RESID 141 (R): CB 31.500 31.500 31.721 -0.222 RESID 141 (R): H 7.730 7.730 7.805 -0.075 RESID 142 (G): N 106.800 106.800 107.024 -0.224 RESID 142 (G): C 174.900 174.900 174.397 0.503 RESID 142 (G): CA 45.700 45.700 45.097 0.603 RESID 142 (G): H 7.570 7.570 8.256 -0.686 RESID 143 (D): N 119.400 119.400 118.298 1.102 RESID 143 (D): HA 4.780 4.780 4.319 0.461 RESID 143 (D): C 175.400 175.400 174.799 0.601 RESID 143 (D): CA 54.200 54.200 55.362 -1.162 RESID 143 (D): CB 42.100 42.100 41.018 1.082 RESID 143 (D): H 8.290 8.290 7.739 0.551 RESID 144 (L): N 121.300 121.300 125.389 -4.089 RESID 144 (L): HA 4.810 4.810 5.012 -0.202 RESID 144 (L): CA 52.800 52.800 52.401 0.399 RESID 144 (L): CB 42.500 42.500 43.277 -0.777 RESID 144 (L): H 8.010 8.010 8.569 -0.559 RESID 145 (P): HA 4.480 4.480 4.667 -0.187 RESID 145 (P): C 177.600 177.600 176.966 0.634 RESID 145 (P): CA 63.500 63.500 63.269 0.231 RESID 145 (P): CB 32.200 32.200 31.949 0.251 RESID 146 (G): N 108.900 108.900 109.538 -0.638 RESID 146 (G): C 174.300 174.300 173.700 0.600 RESID 146 (G): CA 45.100 45.100 44.800 0.300 RESID 146 (G): H 8.530 8.530 8.077 0.453 RESID 147 (G): N 108.800 108.800 111.088 -2.288 RESID 147 (G): CA 44.500 44.500 44.071 0.429 RESID 147 (G): H 8.080 8.080 8.375 -0.295 RESID 148 (P): HA 4.440 4.440 4.655 -0.215 RESID 148 (P): C 176.800 176.800 176.613 0.187 RESID 148 (P): CA 63.000 63.000 61.794 1.206 RESID 148 (P): CB 32.100 32.100 32.783 -0.683 RESID 149 (V): N 121.400 121.400 116.314 5.086 RESID 149 (V): HA 4.390 4.390 4.423 -0.034 RESID 149 (V): CA 59.800 59.800 61.004 -1.204 RESID 149 (V): CB 32.600 32.600 31.293 1.307 RESID 149 (V): H 8.220 8.220 8.255 -0.035 RESID 150 (P): HA 4.380 4.380 4.318 0.062 RESID 150 (P): C 177.200 177.200 177.116 0.084 RESID 150 (P): CA 63.300 63.300 65.174 -1.874 RESID 150 (P): CB 32.100 32.100 31.803 0.297 RESID 151 (E): N 120.700 120.700 117.422 3.278 RESID 151 (E): HA 4.170 4.170 4.234 -0.064 RESID 151 (E): CA 57.400 57.400 55.810 1.590 RESID 151 (E): CB 29.900 29.900 29.681 0.219 RESID 151 (E): H 8.620 8.620 7.813 0.807 RESID 152 (D): N 119.900 119.900 118.035 1.865 RESID 152 (D): HA 4.570 4.570 4.278 0.292 RESID 152 (D): C 176.000 176.000 175.924 0.076 RESID 152 (D): CA 54.200 54.200 55.531 -1.331 RESID 152 (D): CB 41.000 41.000 40.413 0.588 RESID 152 (D): H 8.250 8.250 7.805 0.445 RESID 153 (A): N 124.000 124.000 118.468 5.532 RESID 153 (A): HA 4.270 4.270 3.934 0.336 RESID 153 (A): C 177.400 177.400 177.136 0.264 RESID 153 (A): CA 52.700 52.700 53.859 -1.159 RESID 153 (A): CB 19.200 19.200 17.776 1.424 RESID 153 (A): H 8.040 8.040 8.007 0.033 RESID 154 (A): N 122.600 122.600 121.604 0.996 RESID 154 (A): HA 4.260 4.260 4.065 0.195 RESID 154 (A): C 177.900 177.900 177.199 0.701 RESID 154 (A): CA 52.600 52.600 53.200 -0.601 RESID 154 (A): CB 19.300 19.300 18.367 0.933 RESID 154 (A): H 8.190 8.190 7.916 0.274 RESID 155 (E): N 119.400 119.400 119.183 0.217 RESID 155 (E): HA 4.220 4.220 4.356 -0.136 RESID 155 (E): C 176.200 176.200 175.960 0.240 RESID 155 (E): CA 56.500 56.500 56.708 -0.208 RESID 155 (E): CB 30.300 30.300 30.616 -0.316 RESID 155 (E): H 8.190 8.190 8.628 -0.438 RESID 156 (E): N 121.000 121.000 120.990 0.010 RESID 156 (E): HA 4.240 4.240 4.396 -0.157 RESID 156 (E): C 175.800 175.800 175.009 0.791 RESID 156 (E): CA 56.300 56.300 56.224 0.076 RESID 156 (E): CB 30.300 30.300 28.504 1.796 RESID 156 (E): H 8.230 8.230 8.265 -0.035 RESID 157 (F): N 121.400 121.400 123.280 -1.880 RESID 157 (F): HA 4.590 4.590 4.657 -0.067 RESID 157 (F): C 175.100 175.100 174.685 0.415 RESID 157 (F): CA 57.700 57.700 57.077 0.623 RESID 157 (F): CB 39.900 39.900 42.233 -2.333 RESID 157 (F): H 8.240 8.240 8.173 0.067 RESID 158 (E): N 124.400 124.400 122.951 1.449 RESID 158 (E): HA 4.600 4.600 4.452 0.148 RESID 158 (E): CA 53.700 53.700 57.422 -3.722 RESID 158 (E): CB 30.400 30.400 29.280 1.120 RESID 158 (E): H 8.130 8.130 8.518 -0.388 RESID 159 (P): HA 4.460 4.460 4.520 -0.060 RESID 159 (P): C 176.200 176.200 176.209 -0.009 RESID 159 (P): CA 62.800 62.800 62.867 -0.067 RESID 159 (P): CB 32.300 32.300 31.803 0.497 RESID 160 (S): N 118.600 118.600 116.793 1.807 RESID 160 (S): HA 4.780 4.780 4.837 -0.057 RESID 160 (S): CA 56.200 56.200 54.546 1.654 RESID 160 (S): CB 63.200 63.200 63.492 -0.292 RESID 160 (S): H 8.290 8.290 7.832 0.458 RESID 161 (P): HA 4.350 4.350 4.337 0.013 RESID 161 (P): C 179.400 179.400 178.389 1.011 RESID 161 (P): CA 65.500 65.500 64.882 0.618 RESID 161 (P): CB 31.700 31.700 32.157 -0.458 RESID 162 (E): N 118.300 118.300 118.310 -0.010 RESID 162 (E): HA 4.160 4.160 4.073 0.087 RESID 162 (E): C 178.300 178.300 178.159 0.141 RESID 162 (E): CA 59.300 59.300 59.159 0.141 RESID 162 (E): CB 29.400 29.400 28.786 0.614 RESID 162 (E): H 8.540 8.540 8.484 0.056 RESID 163 (M): N 119.400 119.400 119.257 0.143 RESID 163 (M): HA 4.260 4.260 4.287 -0.027 RESID 163 (M): C 179.200 179.200 178.585 0.615 RESID 163 (M): CA 58.200 58.200 57.663 0.537 RESID 163 (M): CB 32.500 32.500 32.351 0.149 RESID 163 (M): H 7.830 7.830 7.632 0.198 RESID 164 (M): N 119.300 119.300 118.363 0.937 RESID 164 (M): HA 4.260 4.260 4.153 0.107 RESID 164 (M): C 178.600 178.600 178.849 -0.249 RESID 164 (M): CA 58.200 58.200 58.489 -0.289 RESID 164 (M): CB 31.900 31.900 31.321 0.579 RESID 164 (M): H 8.320 8.320 8.056 0.264 RESID 165 (R): N 121.200 121.200 119.931 1.269 RESID 165 (R): HA 4.160 4.160 4.105 0.055 RESID 165 (R): C 178.800 178.800 178.786 0.014 RESID 165 (R): CA 59.400 59.400 58.815 0.585 RESID 165 (R): CB 29.900 29.900 29.822 0.078 RESID 165 (R): H 8.020 8.020 7.743 0.277 RESID 166 (I): N 120.500 120.500 119.064 1.436 RESID 166 (I): HA 3.920 3.920 3.573 0.347 RESID 166 (I): C 178.500 178.500 178.070 0.430 RESID 166 (I): CA 64.500 64.500 65.512 -1.012 RESID 166 (I): CB 37.900 37.900 37.607 0.293 RESID 166 (I): H 8.110 8.110 8.339 -0.229 RESID 167 (S): N 116.300 116.300 115.621 0.679 RESID 167 (S): HA 4.240 4.240 4.129 0.111 RESID 167 (S): C 177.300 177.300 176.709 0.591 RESID 167 (S): CA 62.500 62.500 61.722 0.778 RESID 167 (S): CB 62.800 62.800 63.233 -0.433 RESID 167 (S): H 8.290 8.290 7.831 0.459 RESID 168 (Q): N 123.300 123.300 121.741 1.559 RESID 168 (Q): HA 4.110 4.110 4.037 0.073 RESID 168 (Q): C 178.600 178.600 178.208 0.392 RESID 168 (Q): CA 59.200 59.200 58.722 0.478 RESID 168 (Q): CB 28.000 28.000 28.151 -0.151 RESID 168 (Q): H 8.080 8.080 7.876 0.204 RESID 169 (E): N 121.200 121.200 120.296 0.904 RESID 169 (E): HA 4.090 4.090 4.040 0.050 RESID 169 (E): C 180.500 180.500 179.485 1.015 RESID 169 (E): CA 59.500 59.500 59.357 0.143 RESID 169 (E): CB 29.700 29.700 29.095 0.606 RESID 169 (E): H 8.380 8.380 8.286 0.094 RESID 170 (R): N 120.800 120.800 118.040 2.760 RESID 170 (R): HA 4.010 4.010 4.213 -0.203 RESID 170 (R): C 178.100 178.100 179.001 -0.901 RESID 170 (R): CA 59.900 59.900 58.419 1.481 RESID 170 (R): CB 30.600 30.600 29.852 0.748 RESID 170 (R): H 8.670 8.670 7.811 0.859 RESID 171 (G): N 108.200 108.200 106.565 1.635 RESID 171 (G): C 176.600 176.600 176.071 0.529 RESID 171 (G): CA 47.800 47.800 46.667 1.133 RESID 171 (G): H 8.550 8.550 8.115 0.435 RESID 172 (E): N 121.900 121.900 121.469 0.431 RESID 172 (E): HA 4.110 4.110 4.147 -0.037 RESID 172 (E): C 179.300 179.300 178.572 0.728 RESID 172 (E): CA 59.300 59.300 58.483 0.817 RESID 172 (E): CB 29.300 29.300 29.358 -0.059 RESID 172 (E): H 8.190 8.190 8.504 -0.314 RESID 173 (A): N 123.500 123.500 123.171 0.329 RESID 173 (A): HA 4.150 4.150 3.992 0.158 RESID 173 (A): C 181.500 181.500 179.330 2.170 RESID 173 (A): CA 55.000 55.000 54.634 0.366 RESID 173 (A): CB 17.100 17.100 17.848 -0.748 RESID 173 (A): H 7.800 7.800 7.563 0.237 RESID 174 (W): N 118.100 118.100 118.795 -0.695 RESID 174 (W): HA 4.540 4.540 4.277 0.263 RESID 174 (W): C 178.500 178.500 178.181 0.319 RESID 174 (W): CA 60.600 60.600 59.822 0.778 RESID 174 (W): CB 30.800 30.800 29.292 1.508 RESID 174 (W): H 8.400 8.400 7.705 0.695 RESID 175 (A): N 121.700 121.700 122.341 -0.641 RESID 175 (A): HA 3.920 3.920 3.831 0.089 RESID 175 (A): C 179.600 179.600 178.542 1.058 RESID 175 (A): CA 55.600 55.600 54.631 0.969 RESID 175 (A): CB 17.900 17.900 17.752 0.148 RESID 175 (A): H 8.800 8.800 8.042 0.758 RESID 176 (A): N 119.000 119.000 121.070 -2.070 RESID 176 (A): HA 4.190 4.190 3.847 0.343 RESID 176 (A): C 180.300 180.300 179.520 0.780 RESID 176 (A): CA 54.800 54.800 54.666 0.134 RESID 176 (A): CB 17.900 17.900 18.251 -0.351 RESID 176 (A): H 7.860 7.860 7.422 0.438 RESID 177 (L): N 118.500 118.500 117.663 0.837 RESID 177 (L): HA 4.210 4.210 3.996 0.214 RESID 177 (L): C 179.400 179.400 179.554 -0.154 RESID 177 (L): CA 57.600 57.600 57.360 0.240 RESID 177 (L): CB 42.700 42.700 41.864 0.836 RESID 177 (L): H 7.460 7.460 7.630 -0.170 RESID 178 (V): N 118.500 118.500 119.254 -0.754 RESID 178 (V): HA 3.660 3.660 3.879 -0.219 RESID 178 (V): C 177.600 177.600 178.093 -0.493 RESID 178 (V): CA 66.000 66.000 64.399 1.601 RESID 178 (V): CB 32.400 32.400 31.610 0.790 RESID 178 (V): H 8.640 8.640 7.579 1.061 RESID 179 (H): N 116.000 116.000 119.111 -3.111 RESID 179 (H): HA 4.780 4.780 4.580 0.200 RESID 179 (H): C 175.300 175.300 177.975 -2.675 RESID 179 (H): CA 56.200 56.200 58.467 -2.267 RESID 179 (H): CB 28.500 28.500 29.469 -0.969 RESID 179 (H): H 8.150 8.150 8.159 -0.009 RESID 180 (S): N 115.000 115.000 116.202 -1.202 RESID 180 (S): HA 4.480 4.480 4.280 0.200 RESID 180 (S): C 175.100 175.100 175.775 -0.675 RESID 180 (S): CA 59.500 59.500 60.633 -1.133 RESID 180 (S): CB 64.000 64.000 63.082 0.918 RESID 180 (S): H 7.820 7.820 7.997 -0.177 RESID 181 (G): N 111.100 111.100 108.499 2.601 RESID 181 (G): C 173.400 173.400 173.717 -0.317 RESID 181 (G): CA 45.500 45.500 45.087 0.413 RESID 181 (G): H 8.330 8.330 7.841 0.489 N HA C CA CB H RESID 3 (S): -2.644 0.055 0.282 -0.199 0.066 -0.739 RESID 4 (G): 2.834 ----- 1.356 1.096 ----- 0.697 RESID 5 (Q): -0.392 -0.053 -0.147 0.955 1.837 -0.201 RESID 6 (A): -3.703 0.107 0.939 0.498 1.153 0.128 RESID 7 (T): -2.056 -0.230 -0.603 0.068 1.464 0.254 RESID 8 (E): -1.870 -0.010 -1.290 0.027 0.139 0.399 RESID 9 (R): -3.992 0.602 -0.937 -1.439 1.201 -0.678 RESID 10 (A): 2.012 0.041 -0.969 -0.576 0.621 0.929 RESID 11 (L): -3.529 0.249 2.310 -0.918 -0.790 -0.024 RESID 12 (G): 2.296 ----- 3.007 -0.754 ----- 0.287 RESID 13 (R): 0.690 0.349 -0.614 0.736 0.562 -0.252 RESID 14 (R): 0.810 -0.018 -0.324 -0.470 1.451 -0.178 RESID 15 (T): -1.600 -0.023 -0.594 0.792 -0.657 0.363 RESID 16 (I): 1.886 -0.268 ----- 2.569 -0.999 -0.247 RESID 17 (P): ----- -0.020 0.851 1.640 -0.519 ----- RESID 18 (A): -3.803 -0.015 -0.611 0.293 0.071 0.006 RESID 19 (G): 1.729 ----- -0.150 -0.494 ----- 0.732 RESID 20 (E): -0.351 0.069 0.125 0.198 -1.103 -0.169 RESID 21 (A): 3.216 -0.087 1.786 0.062 -0.063 0.060 RESID 22 (R): 2.874 0.123 -2.306 1.534 -0.117 -0.025 RESID 23 (S): -1.000 0.023 0.716 -1.024 1.121 -0.704 RESID 24 (I): -6.909 0.329 0.974 -2.233 1.353 -0.256 RESID 25 (I): -4.634 0.029 -0.189 0.792 0.843 0.435 RESID 26 (I): 0.139 0.170 -0.067 -0.595 3.970 0.366 RESID 27 (R): -3.233 0.544 0.503 -0.471 -0.146 -0.149 RESID 28 (Q): 3.455 -0.031 -0.484 -1.295 2.319 0.741 RESID 29 (R): -5.976 0.112 -0.519 0.472 2.343 0.446 RESID 30 (Y): -4.889 0.126 -0.907 -1.387 2.661 0.555 RESID 31 (D): 4.681 0.429 -1.143 -1.800 -1.464 0.240 RESID 32 (A): -0.826 0.191 ----- -0.040 0.895 0.019 RESID 33 (P): ----- 0.241 0.339 -0.693 0.415 ----- RESID 34 (V): 1.883 0.362 -0.377 -0.680 0.138 -0.136 RESID 35 (D): -2.450 -0.034 -0.015 -0.433 0.194 -0.180 RESID 36 (E): 0.945 0.130 0.019 -0.359 -0.007 -0.415 RESID 37 (V): 1.879 -0.270 0.024 0.160 -0.622 0.138 RESID 38 (W): -1.506 -0.330 2.759 0.811 -0.616 0.487 RESID 39 (S): 0.289 -0.143 -0.779 0.736 -0.423 0.232 RESID 40 (A): -2.236 -0.164 -2.944 -0.013 0.642 0.049 RESID 41 (C): -5.210 0.127 -4.011 -1.261 2.545 -0.933 RESID 42 (T): -10.199 0.084 -0.859 0.164 1.846 -0.560 RESID 43 (D): -1.631 0.222 ----- -1.417 -0.268 0.261 RESID 44 (P): ----- -0.181 -1.146 0.539 0.802 ----- RESID 45 (N): -0.931 -0.219 -0.702 0.106 0.388 -0.106 RESID 46 (R): -0.578 -0.261 -1.413 0.374 0.552 0.078 RESID 47 (I): -1.069 0.070 0.932 -0.034 1.778 0.857 RESID 48 (N): -4.913 -0.561 -1.140 -0.719 0.143 -0.568 RESID 49 (R): -4.645 -0.299 -1.349 -1.187 -1.778 -0.068 RESID 50 (W): -2.969 -0.053 -1.488 -0.755 0.809 -0.204 RESID 51 (F): 6.088 0.142 -0.884 -2.559 -3.608 0.518 RESID 52 (I): 7.798 -0.407 -1.311 0.161 -0.248 -1.437 RESID 53 (E): 1.141 -0.454 ----- 0.309 2.785 -0.112 RESID 54 (P): ----- -0.193 -0.755 0.225 -1.610 ----- RESID 55 (K): -3.225 0.022 0.509 -0.762 -0.699 -0.572 RESID 56 (G): -0.338 ----- -1.969 -0.299 ----- 0.739 RESID 57 (D): 3.006 0.243 -1.764 -2.409 -1.024 -0.732 RESID 58 (L): 8.747 0.285 -3.216 -1.893 -2.286 0.242 RESID 59 (R): 3.249 0.212 ----- -0.393 0.249 0.631 RESID 60 (E): 1.970 -0.163 -0.556 1.975 0.643 0.592 RESID 61 (G): 2.193 ----- 0.808 0.650 ----- 0.362 RESID 62 (G): 0.762 ----- 1.561 -0.611 ----- 0.495 RESID 63 (N): 1.222 0.395 -2.130 0.707 -0.151 0.664 RESID 64 (F): -0.811 0.448 0.388 -0.209 2.224 0.157 RESID 65 (A): -0.118 -0.476 0.868 1.441 -0.453 0.088 RESID 66 (L): 0.141 0.008 -2.098 -3.547 -0.491 0.039 RESID 67 (Q): 11.859 -0.430 0.918 1.961 -3.091 0.412 RESID 68 (G): 6.642 ----- 0.633 0.491 ----- 0.795 RESID 69 (N): 6.589 0.187 0.640 -0.523 1.345 0.353 RESID 70 (A): 7.872 -0.218 -0.333 1.426 -2.195 1.398 RESID 71 (S): -3.093 -0.726 -2.498 -0.108 -0.009 0.197 RESID 72 (G): -5.664 ----- -0.248 0.713 ----- -1.124 RESID 73 (D): -1.250 0.095 0.602 -0.467 -1.736 0.389 RESID 74 (I): -0.911 0.135 -1.161 2.578 0.687 -0.378 RESID 75 (L): 1.826 0.052 1.037 0.264 -0.660 0.411 RESID 76 (R): -1.905 0.249 1.017 -1.230 1.565 0.349 RESID 77 (C): 3.020 -0.044 -2.932 -2.373 4.633 1.909 RESID 78 (E): 1.509 0.244 ----- -1.397 -0.154 0.555 RESID 79 (P): ----- -0.899 ----- -0.702 0.249 ----- RESID 80 (P): ----- -0.628 -4.756 2.296 -1.809 ----- RESID 81 (R): -6.451 0.814 1.060 -1.139 3.290 0.337 RESID 82 (R): 7.899 0.595 -0.994 1.225 0.229 0.057 RESID 83 (L): 8.666 0.097 -1.000 -0.153 0.997 0.261 RESID 84 (T): 2.925 0.083 0.342 1.032 -1.069 1.118 RESID 85 (I): 0.649 0.535 1.216 -0.038 -1.364 0.597 RESID 86 (S): 0.462 -0.066 -2.213 0.331 0.753 0.631 RESID 87 (W): -6.751 -0.061 2.125 1.311 -0.304 -1.050 RESID 88 (V): 3.415 0.176 0.660 0.862 0.948 1.656 RESID 89 (Y): 0.661 0.074 -1.596 -0.903 1.648 1.099 RESID 90 (E): -0.210 -0.146 -0.094 0.265 -0.076 0.481 RESID 91 (G): 1.184 ----- -0.435 -0.210 ----- 0.252 RESID 92 (K): -0.388 0.011 ----- -0.835 -1.109 0.238 RESID 93 (P): ----- 0.070 0.211 -0.146 -0.971 ----- RESID 94 (D): 5.268 -0.088 0.817 0.234 -1.542 0.219 RESID 95 (S): 2.754 0.015 0.096 0.832 -1.831 0.998 RESID 96 (E): 0.806 0.274 -3.230 1.659 4.642 0.279 RESID 97 (V): 1.043 0.205 -1.398 -1.580 1.729 0.408 RESID 98 (E): -2.291 0.414 -2.624 -0.024 1.872 0.882 RESID 99 (L): 0.917 0.358 -0.391 -1.114 2.665 0.586 RESID 100 (R): 0.168 0.618 0.724 -0.367 0.471 0.906 RESID 101 (L): -1.617 -0.076 1.206 -0.148 -0.455 0.903 RESID 102 (S): -1.141 0.180 -0.043 -0.456 -0.083 0.423 RESID 103 (E): -3.932 -0.316 0.410 0.983 0.157 0.544 RESID 104 (E): 0.085 -0.232 -0.205 0.573 -1.034 -0.438 RESID 105 (G): 2.778 ----- 0.671 0.368 ----- 0.149 RESID 106 (D): 0.853 -0.061 0.903 0.376 -1.033 0.619 RESID 107 (G): 2.712 ----- 1.934 -0.939 ----- 0.367 RESID 108 (T): 5.098 -0.333 0.089 1.878 0.477 0.276 RESID 109 (L): -0.530 0.048 -1.075 0.107 0.447 0.731 RESID 110 (L): 2.752 -0.227 -0.759 0.768 1.507 0.503 RESID 111 (E): -1.287 0.745 -0.939 -0.362 0.231 0.350 RESID 112 (L): -1.219 0.293 -0.679 -0.627 0.905 0.266 RESID 113 (E): 1.367 0.602 -0.336 -1.109 -0.219 1.027 RESID 114 (H): 2.240 0.141 0.861 -0.743 1.324 0.074 RESID 115 (A): -2.755 -0.335 -0.396 -0.380 1.533 0.957 RESID 116 (T): -3.437 -0.034 -3.355 -0.131 -1.691 0.568 RESID 117 (T): -0.284 0.046 -0.530 -1.052 -0.092 -0.493 RESID 118 (S): -1.195 0.375 -0.265 -1.544 -0.836 0.122 RESID 119 (E): 1.311 -0.104 0.190 0.493 0.003 -0.156 RESID 120 (Q): -1.146 0.056 -0.587 -0.094 -0.568 0.288 RESID 121 (M): -1.414 0.109 -1.589 -1.050 -0.245 -0.014 RESID 122 (L): -1.568 -0.281 -2.095 0.431 0.175 -0.362 RESID 123 (V): -3.921 -0.224 -0.959 -0.558 0.325 -0.781 RESID 124 (E): -3.751 0.002 1.956 -0.562 0.220 -0.442 RESID 125 (V): -0.374 0.257 0.174 -0.714 -0.048 0.823 RESID 126 (G): 3.508 ----- -0.645 0.526 ----- -0.043 RESID 127 (V): -3.269 -0.293 1.450 1.115 0.987 0.431 RESID 128 (G): -0.964 ----- 1.916 0.071 ----- 0.062 RESID 129 (W): 1.544 0.345 1.110 1.052 0.218 1.129 RESID 130 (E): -1.841 -0.077 0.279 3.591 1.007 0.463 RESID 131 (M): -1.094 0.261 0.267 -1.245 -2.029 -0.108 RESID 132 (A): -2.337 0.065 0.967 0.434 -0.753 0.076 RESID 133 (L): -0.285 -0.189 1.164 0.909 -0.111 0.753 RESID 134 (D): 0.467 0.243 1.584 0.105 -0.966 -0.131 RESID 135 (F): 1.868 0.106 0.032 1.348 0.504 -0.510 RESID 136 (L): 2.509 -0.938 0.584 1.936 -2.165 -0.386 RESID 137 (G): -3.288 ----- -0.085 0.409 ----- 0.192 RESID 138 (M): -1.715 -0.218 -0.274 1.868 2.735 -0.576 RESID 139 (F): 0.355 0.185 1.364 -0.715 0.033 0.736 RESID 140 (I): 4.475 -0.282 0.260 -0.506 -1.057 0.527 RESID 141 (R): -3.129 -0.157 -0.983 0.535 -0.222 -0.075 RESID 142 (G): -0.224 ----- 0.503 0.603 ----- -0.686 RESID 143 (D): 1.102 0.461 0.601 -1.162 1.082 0.551 RESID 144 (L): -4.089 -0.202 ----- 0.399 -0.777 -0.559 RESID 145 (P): ----- -0.187 0.634 0.231 0.251 ----- RESID 146 (G): -0.638 ----- 0.600 0.300 ----- 0.453 RESID 147 (G): -2.288 ----- ----- 0.429 ----- -0.295 RESID 148 (P): ----- -0.215 0.187 1.206 -0.683 ----- RESID 149 (V): 5.086 -0.034 ----- -1.204 1.307 -0.035 RESID 150 (P): ----- 0.062 0.084 -1.874 0.297 ----- RESID 151 (E): 3.278 -0.064 ----- 1.590 0.219 0.807 RESID 152 (D): 1.865 0.292 0.076 -1.331 0.588 0.445 RESID 153 (A): 5.532 0.336 0.264 -1.159 1.424 0.033 RESID 154 (A): 0.996 0.195 0.701 -0.601 0.933 0.274 RESID 155 (E): 0.217 -0.136 0.240 -0.208 -0.316 -0.438 RESID 156 (E): 0.010 -0.157 0.791 0.076 1.796 -0.035 RESID 157 (F): -1.880 -0.067 0.415 0.623 -2.333 0.067 RESID 158 (E): 1.449 0.148 ----- -3.722 1.120 -0.388 RESID 159 (P): ----- -0.060 -0.009 -0.067 0.497 ----- RESID 160 (S): 1.807 -0.057 ----- 1.654 -0.292 0.458 RESID 161 (P): ----- 0.013 1.011 0.618 -0.458 ----- RESID 162 (E): -0.010 0.087 0.141 0.141 0.614 0.056 RESID 163 (M): 0.143 -0.027 0.615 0.537 0.149 0.198 RESID 164 (M): 0.937 0.107 -0.249 -0.289 0.579 0.264 RESID 165 (R): 1.269 0.055 0.014 0.585 0.078 0.277 RESID 166 (I): 1.436 0.347 0.430 -1.012 0.293 -0.229 RESID 167 (S): 0.679 0.111 0.591 0.778 -0.433 0.459 RESID 168 (Q): 1.559 0.073 0.392 0.478 -0.151 0.204 RESID 169 (E): 0.904 0.050 1.015 0.143 0.606 0.094 RESID 170 (R): 2.760 -0.203 -0.901 1.481 0.748 0.859 RESID 171 (G): 1.635 ----- 0.529 1.133 ----- 0.435 RESID 172 (E): 0.431 -0.037 0.728 0.817 -0.059 -0.314 RESID 173 (A): 0.329 0.158 2.170 0.366 -0.748 0.237 RESID 174 (W): -0.695 0.263 0.319 0.778 1.508 0.695 RESID 175 (A): -0.641 0.089 1.058 0.969 0.148 0.758 RESID 176 (A): -2.070 0.343 0.780 0.134 -0.351 0.438 RESID 177 (L): 0.837 0.214 -0.154 0.240 0.836 -0.170 RESID 178 (V): -0.754 -0.219 -0.493 1.601 0.790 1.061 RESID 179 (H): -3.111 0.200 -2.675 -2.267 -0.969 -0.009 RESID 180 (S): -1.202 0.200 -0.675 -1.133 0.918 -0.177 RESID 181 (G): 2.601 ----- -0.317 0.413 ----- 0.489 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 168 Average Difference: -0.156 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 199 Average Difference: -0.034 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 166 Average Difference: 0.137 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 180 Average Difference: 0.000 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 161 Average Difference: -0.244 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 168 Average Difference: -0.202 +/- 0.519 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 123.895 1.705 RESID 2 (A): HA 4.300 4.300 4.612 -0.312 RESID 2 (A): C 177.600 177.600 176.921 0.679 RESID 2 (A): CA 52.600 52.600 52.461 0.139 RESID 2 (A): CB 19.200 19.200 17.835 1.365 RESID 2 (A): H 8.380 8.380 8.242 0.138 RESID 3 (S): N 115.000 115.000 115.481 -0.481 RESID 3 (S): HA 4.390 4.390 4.456 -0.066 RESID 3 (S): C 175.100 175.100 174.080 1.020 RESID 3 (S): CA 58.500 58.500 58.019 0.481 RESID 3 (S): CB 63.800 63.800 64.655 -0.855 RESID 3 (S): H 8.250 8.250 7.990 0.260 RESID 4 (G): N 110.700 110.700 111.427 -0.727 RESID 4 (G): C 174.000 174.000 173.367 0.633 RESID 4 (G): CA 45.400 45.400 45.641 -0.241 RESID 4 (G): H 8.390 8.390 8.063 0.327 RESID 5 (Q): N 120.100 120.100 120.787 -0.687 RESID 5 (Q): HA 4.310 4.310 4.397 -0.087 RESID 5 (Q): C 175.500 175.500 174.125 1.375 RESID 5 (Q): CA 55.600 55.600 53.852 1.748 RESID 5 (Q): CB 29.700 29.700 30.199 -0.499 RESID 5 (Q): H 8.190 8.190 7.943 0.247 RESID 6 (A): N 126.000 126.000 127.622 -1.622 RESID 6 (A): HA 4.360 4.360 4.506 -0.146 RESID 6 (A): C 177.300 177.300 175.979 1.321 RESID 6 (A): CA 52.300 52.300 52.284 0.016 RESID 6 (A): CB 19.200 19.200 19.645 -0.445 RESID 6 (A): H 8.400 8.400 8.533 -0.133 RESID 7 (T): N 119.200 119.200 118.026 1.174 RESID 7 (T): HA 4.370 4.370 4.776 -0.406 RESID 7 (T): C 173.600 173.600 174.228 -0.628 RESID 7 (T): CA 63.200 63.200 61.735 1.465 RESID 7 (T): CB 70.600 70.600 68.812 1.788 RESID 7 (T): H 8.180 8.180 8.230 -0.050 RESID 8 (E): N 127.500 127.500 126.870 0.630 RESID 8 (E): HA 4.540 4.540 4.518 0.022 RESID 8 (E): C 174.200 174.200 175.336 -1.136 RESID 8 (E): CA 55.100 55.100 55.536 -0.436 RESID 8 (E): CB 31.900 31.900 31.564 0.336 RESID 8 (E): H 8.810 8.810 8.151 0.659 RESID 9 (R): N 122.100 122.100 122.203 -0.103 RESID 9 (R): HA 5.060 5.060 5.270 -0.210 RESID 9 (R): C 175.000 175.000 174.773 0.227 RESID 9 (R): CA 54.800 54.800 54.862 -0.062 RESID 9 (R): CB 31.600 31.600 32.353 -0.753 RESID 9 (R): H 8.070 8.070 8.506 -0.436 RESID 10 (A): N 126.300 126.300 124.842 1.458 RESID 10 (A): HA 4.640 4.640 4.619 0.021 RESID 10 (A): C 173.800 173.800 174.713 -0.913 RESID 10 (A): CA 51.100 51.100 51.464 -0.364 RESID 10 (A): CB 22.800 22.800 21.787 1.013 RESID 10 (A): H 9.390 9.390 8.507 0.883 RESID 11 (L): N 117.500 117.500 119.704 -2.204 RESID 11 (L): HA 5.790 5.790 5.465 0.325 RESID 11 (L): C 178.100 178.100 176.162 1.938 RESID 11 (L): CA 53.100 53.100 53.889 -0.790 RESID 11 (L): CB 45.400 45.400 46.176 -0.776 RESID 11 (L): H 8.280 8.280 8.430 -0.150 RESID 12 (G): N 113.400 113.400 109.707 3.693 RESID 12 (G): C 174.800 174.800 171.746 3.054 RESID 12 (G): CA 44.500 44.500 45.186 -0.686 RESID 12 (G): H 8.830 8.830 8.892 -0.062 RESID 13 (R): N 119.600 119.600 117.649 1.951 RESID 13 (R): HA 5.040 5.040 4.762 0.278 RESID 13 (R): C 174.900 174.900 174.598 0.302 RESID 13 (R): CA 55.800 55.800 55.044 0.756 RESID 13 (R): CB 33.600 33.600 32.716 0.884 RESID 13 (R): H 8.160 8.160 8.424 -0.264 RESID 14 (R): N 121.900 121.900 124.987 -3.087 RESID 14 (R): HA 4.530 4.530 4.623 -0.093 RESID 14 (R): C 174.000 174.000 175.148 -1.148 RESID 14 (R): CA 55.200 55.200 55.066 0.134 RESID 14 (R): CB 34.700 34.700 32.394 2.306 RESID 14 (R): H 8.780 8.780 8.556 0.224 RESID 15 (T): N 121.700 121.700 123.526 -1.826 RESID 15 (T): HA 4.420 4.420 4.492 -0.072 RESID 15 (T): C 173.700 173.700 174.677 -0.977 RESID 15 (T): CA 63.600 63.600 63.354 0.246 RESID 15 (T): CB 68.600 68.600 68.322 0.278 RESID 15 (T): H 8.800 8.800 8.501 0.299 RESID 16 (I): N 124.200 124.200 123.988 0.212 RESID 16 (I): HA 4.940 4.940 4.691 0.249 RESID 16 (I): CA 59.300 59.300 58.378 0.922 RESID 16 (I): CB 38.200 38.200 37.525 0.675 RESID 16 (I): H 8.420 8.420 7.965 0.455 RESID 17 (P): HA 4.180 4.180 4.186 -0.006 RESID 17 (P): C 178.100 178.100 176.909 1.191 RESID 17 (P): CA 67.200 67.200 65.053 2.147 RESID 17 (P): CB 30.700 30.700 31.882 -1.182 RESID 18 (A): N 114.800 114.800 121.429 -6.629 RESID 18 (A): HA 4.270 4.270 4.230 0.040 RESID 18 (A): C 177.000 177.000 177.179 -0.179 RESID 18 (A): CA 53.100 53.100 53.632 -0.532 RESID 18 (A): CB 19.500 19.500 19.807 -0.307 RESID 18 (A): H 8.060 8.060 8.190 -0.130 RESID 19 (G): N 107.100 107.100 104.653 2.447 RESID 19 (G): C 171.900 171.900 172.042 -0.142 RESID 19 (G): CA 44.000 44.000 44.781 -0.781 RESID 19 (G): H 8.140 8.140 7.594 0.546 RESID 20 (E): N 120.000 120.000 120.933 -0.933 RESID 20 (E): HA 4.320 4.320 4.110 0.210 RESID 20 (E): C 175.600 175.600 175.772 -0.172 RESID 20 (E): CA 57.300 57.300 57.101 0.199 RESID 20 (E): CB 29.100 29.100 29.332 -0.232 RESID 20 (E): H 8.380 8.380 8.488 -0.108 RESID 21 (A): N 129.500 129.500 127.771 1.729 RESID 21 (A): HA 4.610 4.610 4.646 -0.036 RESID 21 (A): C 177.200 177.200 176.229 0.971 RESID 21 (A): CA 51.200 51.200 50.688 0.512 RESID 21 (A): CB 22.500 22.500 22.309 0.191 RESID 21 (A): H 8.660 8.660 7.986 0.674 RESID 22 (R): N 120.400 120.400 117.991 2.409 RESID 22 (R): HA 4.950 4.950 4.734 0.216 RESID 22 (R): C 173.400 173.400 175.145 -1.745 RESID 22 (R): CA 55.500 55.500 54.715 0.785 RESID 22 (R): CB 32.500 32.500 33.981 -1.481 RESID 22 (R): H 8.090 8.090 8.089 0.001 RESID 23 (S): N 113.800 113.800 113.427 0.373 RESID 23 (S): HA 5.560 5.560 5.501 0.059 RESID 23 (S): C 174.500 174.500 174.179 0.321 RESID 23 (S): CA 55.600 55.600 56.547 -0.947 RESID 23 (S): CB 67.300 67.300 66.362 0.938 RESID 23 (S): H 8.080 8.080 8.681 -0.601 RESID 24 (I): N 112.700 112.700 117.844 -5.144 RESID 24 (I): HA 4.950 4.950 4.730 0.220 RESID 24 (I): C 175.400 175.400 174.617 0.783 RESID 24 (I): CA 58.300 58.300 60.608 -2.308 RESID 24 (I): CB 39.900 39.900 39.363 0.537 RESID 24 (I): H 7.980 7.980 8.483 -0.503 RESID 25 (I): N 121.800 121.800 124.196 -2.396 RESID 25 (I): HA 4.960 4.960 4.435 0.525 RESID 25 (I): C 174.800 174.800 174.708 0.092 RESID 25 (I): CA 60.700 60.700 60.412 0.288 RESID 25 (I): CB 41.300 41.300 39.458 1.842 RESID 25 (I): H 8.960 8.960 8.271 0.689 RESID 26 (I): N 127.900 127.900 128.212 -0.312 RESID 26 (I): HA 4.770 4.770 4.781 -0.011 RESID 26 (I): C 175.000 175.000 175.027 -0.027 RESID 26 (I): CA 59.900 59.900 60.434 -0.534 RESID 26 (I): CB 42.100 42.100 38.373 3.727 RESID 26 (I): H 9.210 9.210 8.087 1.123 RESID 27 (R): N 124.100 124.100 127.483 -3.383 RESID 27 (R): HA 5.850 5.850 5.133 0.717 RESID 27 (R): C 176.200 176.200 175.350 0.850 RESID 27 (R): CA 54.100 54.100 54.758 -0.658 RESID 27 (R): CB 32.900 32.900 32.184 0.716 RESID 27 (R): H 8.670 8.670 8.842 -0.172 RESID 28 (Q): N 122.900 122.900 119.264 3.636 RESID 28 (Q): HA 4.710 4.710 4.916 -0.206 RESID 28 (Q): C 173.200 173.200 173.998 -0.798 RESID 28 (Q): CA 54.400 54.400 54.735 -0.335 RESID 28 (Q): CB 35.200 35.200 32.884 2.316 RESID 28 (Q): H 9.310 9.310 8.678 0.632 RESID 29 (R): N 121.400 121.400 123.575 -2.175 RESID 29 (R): HA 5.260 5.260 5.048 0.212 RESID 29 (R): C 175.400 175.400 176.044 -0.644 RESID 29 (R): CA 55.100 55.100 54.957 0.143 RESID 29 (R): CB 32.500 32.500 29.770 2.730 RESID 29 (R): H 8.510 8.510 8.787 -0.277 RESID 30 (Y): N 120.000 120.000 124.936 -4.936 RESID 30 (Y): HA 4.600 4.600 4.381 0.219 RESID 30 (Y): C 175.600 175.600 176.431 -0.831 RESID 30 (Y): CA 56.900 56.900 58.881 -1.981 RESID 30 (Y): CB 42.700 42.700 39.174 3.526 RESID 30 (Y): H 9.140 9.140 8.783 0.357 RESID 31 (D): N 126.400 126.400 124.373 2.027 RESID 31 (D): HA 4.880 4.880 4.601 0.279 RESID 31 (D): C 174.500 174.500 174.674 -0.174 RESID 31 (D): CA 53.200 53.200 53.799 -0.599 RESID 31 (D): CB 39.200 39.200 40.141 -0.941 RESID 31 (D): H 9.140 9.140 8.853 0.287 RESID 32 (A): N 123.100 123.100 122.241 0.859 RESID 32 (A): HA 4.690 4.690 4.710 -0.020 RESID 32 (A): CA 50.100 50.100 49.552 0.548 RESID 32 (A): CB 20.200 20.200 20.577 -0.377 RESID 32 (A): H 7.770 7.770 7.581 0.189 RESID 33 (P): HA 4.650 4.650 4.554 0.096 RESID 33 (P): C 178.100 178.100 177.521 0.579 RESID 33 (P): CA 62.000 62.000 62.768 -0.768 RESID 33 (P): CB 33.000 33.000 33.130 -0.130 RESID 34 (V): N 123.500 123.500 119.834 3.666 RESID 34 (V): HA 3.960 3.960 3.634 0.326 RESID 34 (V): C 177.500 177.500 177.979 -0.479 RESID 34 (V): CA 66.000 66.000 66.596 -0.596 RESID 34 (V): CB 32.000 32.000 31.899 0.101 RESID 34 (V): H 8.570 8.570 8.526 0.044 RESID 35 (D): N 116.200 116.200 119.162 -2.962 RESID 35 (D): HA 4.290 4.290 4.247 0.043 RESID 35 (D): C 178.800 178.800 177.704 1.096 RESID 35 (D): CA 57.500 57.500 57.432 0.068 RESID 35 (D): CB 40.400 40.400 40.334 0.066 RESID 35 (D): H 8.520 8.520 8.560 -0.040 RESID 36 (E): N 120.100 120.100 120.577 -0.477 RESID 36 (E): HA 4.260 4.260 4.115 0.145 RESID 36 (E): C 179.000 179.000 178.635 0.365 RESID 36 (E): CA 58.400 58.400 59.528 -1.128 RESID 36 (E): CB 29.700 29.700 29.625 0.075 RESID 36 (E): H 7.360 7.360 8.024 -0.664 RESID 37 (V): N 121.800 121.800 120.110 1.690 RESID 37 (V): HA 3.370 3.370 3.527 -0.157 RESID 37 (V): C 177.100 177.100 177.743 -0.643 RESID 37 (V): CA 66.900 66.900 67.058 -0.158 RESID 37 (V): CB 31.000 31.000 31.175 -0.175 RESID 37 (V): H 7.680 7.680 7.796 -0.116 RESID 38 (W): N 119.800 119.800 120.197 -0.397 RESID 38 (W): HA 3.990 3.990 4.163 -0.173 RESID 38 (W): C 180.700 180.700 178.745 1.955 RESID 38 (W): CA 60.900 60.900 60.395 0.505 RESID 38 (W): CB 29.300 29.300 29.142 0.158 RESID 38 (W): H 9.160 9.160 8.259 0.901 RESID 39 (S): N 116.100 116.100 116.526 -0.426 RESID 39 (S): HA 4.010 4.010 4.204 -0.194 RESID 39 (S): C 175.700 175.700 176.776 -1.076 RESID 39 (S): CA 62.700 62.700 61.701 0.999 RESID 39 (S): CB 62.700 62.700 62.979 -0.279 RESID 39 (S): H 8.230 8.230 8.207 0.023 RESID 40 (A): N 122.300 122.300 123.280 -0.980 RESID 40 (A): HA 4.020 4.020 4.214 -0.194 RESID 40 (A): C 176.700 176.700 179.610 -2.910 RESID 40 (A): CA 55.200 55.200 55.449 -0.249 RESID 40 (A): CB 18.800 18.800 18.300 0.500 RESID 40 (A): H 7.770 7.770 8.407 -0.637 RESID 41 (C): N 109.400 109.400 114.135 -4.735 RESID 41 (C): HA 4.510 4.510 4.619 -0.109 RESID 41 (C): C 172.200 172.200 176.183 -3.983 RESID 41 (C): CA 61.100 61.100 62.065 -0.965 RESID 41 (C): CB 29.800 29.800 27.593 2.207 RESID 41 (C): H 7.080 7.080 7.887 -0.807 RESID 42 (T): N 100.100 100.100 111.091 -10.991 RESID 42 (T): HA 4.240 4.240 4.275 -0.035 RESID 42 (T): C 173.500 173.500 174.996 -1.496 RESID 42 (T): CA 62.200 62.200 62.062 0.138 RESID 42 (T): CB 71.800 71.800 70.349 1.451 RESID 42 (T): H 6.800 6.800 7.421 -0.621 RESID 43 (D): N 123.000 123.000 125.459 -2.459 RESID 43 (D): HA 5.080 5.080 4.824 0.256 RESID 43 (D): CA 50.600 50.600 54.276 -3.676 RESID 43 (D): CB 42.000 42.000 41.675 0.326 RESID 43 (D): H 8.040 8.040 8.039 0.001 RESID 44 (P): HA 3.960 3.960 4.171 -0.211 RESID 44 (P): C 176.300 176.300 177.942 -1.642 RESID 44 (P): CA 65.900 65.900 65.919 -0.019 RESID 44 (P): CB 32.700 32.700 31.972 0.728 RESID 45 (N): N 112.700 112.700 114.528 -1.828 RESID 45 (N): HA 4.520 4.520 4.455 0.065 RESID 45 (N): C 175.900 175.900 176.217 -0.317 RESID 45 (N): CA 55.100 55.100 55.329 -0.229 RESID 45 (N): CB 38.900 38.900 38.219 0.681 RESID 45 (N): H 8.160 8.160 8.845 -0.685 RESID 46 (R): N 117.700 117.700 117.822 -0.122 RESID 46 (R): HA 4.250 4.250 4.490 -0.240 RESID 46 (R): C 177.100 177.100 178.100 -1.000 RESID 46 (R): CA 58.400 58.400 57.743 0.657 RESID 46 (R): CB 31.800 31.800 31.582 0.218 RESID 46 (R): H 7.940 7.940 7.554 0.386 RESID 47 (I): N 120.100 120.100 120.123 -0.023 RESID 47 (I): HA 3.420 3.420 3.448 -0.028 RESID 47 (I): C 177.400 177.400 177.407 -0.007 RESID 47 (I): CA 64.400 64.400 64.528 -0.128 RESID 47 (I): CB 39.500 39.500 38.144 1.356 RESID 47 (I): H 8.610 8.610 7.957 0.653 RESID 48 (N): N 112.100 112.100 117.062 -4.962 RESID 48 (N): HA 3.780 3.780 4.462 -0.682 RESID 48 (N): C 175.300 175.300 176.179 -0.879 RESID 48 (N): CA 54.400 54.400 54.997 -0.597 RESID 48 (N): CB 38.200 38.200 38.097 0.103 RESID 48 (N): H 7.440 7.440 7.944 -0.504 RESID 49 (R): N 115.600 115.600 119.502 -3.902 RESID 49 (R): HA 4.120 4.120 4.004 0.116 RESID 49 (R): C 174.700 174.700 176.452 -1.752 RESID 49 (R): CA 55.900 55.900 58.111 -2.211 RESID 49 (R): CB 29.900 29.900 30.129 -0.229 RESID 49 (R): H 7.370 7.370 7.466 -0.096 RESID 50 (W): N 112.500 112.500 113.579 -1.079 RESID 50 (W): HA 4.860 4.860 4.738 0.122 RESID 50 (W): C 173.400 173.400 174.488 -1.088 RESID 50 (W): CA 55.800 55.800 55.758 0.042 RESID 50 (W): CB 31.500 31.500 30.770 0.730 RESID 50 (W): H 6.860 6.860 7.289 -0.429 RESID 51 (F): N 126.400 126.400 117.097 9.303 RESID 51 (F): HA 4.690 4.690 4.521 0.169 RESID 51 (F): C 173.000 173.000 172.980 0.020 RESID 51 (F): CA 55.000 55.000 57.156 -2.156 RESID 51 (F): CB 37.600 37.600 41.204 -3.604 RESID 51 (F): H 7.830 7.830 7.146 0.684 RESID 52 (I): N 126.800 126.800 121.696 5.104 RESID 52 (I): HA 3.760 3.760 3.972 -0.212 RESID 52 (I): C 172.600 172.600 174.859 -2.259 RESID 52 (I): CA 59.900 59.900 61.115 -1.215 RESID 52 (I): CB 41.600 41.600 38.249 3.351 RESID 52 (I): H 6.010 6.010 7.018 -1.008 RESID 53 (E): N 124.400 124.400 129.250 -4.850 RESID 53 (E): HA 3.850 3.850 4.380 -0.530 RESID 53 (E): CA 54.800 54.800 53.707 1.093 RESID 53 (E): CB 31.700 31.700 30.191 1.510 RESID 53 (E): H 8.280 8.280 8.441 -0.161 RESID 54 (P): HA 4.920 4.920 4.611 0.309 RESID 54 (P): C 175.500 175.500 176.207 -0.707 RESID 54 (P): CA 62.000 62.000 62.484 -0.484 RESID 54 (P): CB 31.800 31.800 32.539 -0.739 RESID 55 (K): N 120.200 120.200 125.895 -5.695 RESID 55 (K): HA 4.780 4.780 4.198 0.582 RESID 55 (K): C 176.000 176.000 176.715 -0.715 RESID 55 (K): CA 54.200 54.200 57.218 -3.018 RESID 55 (K): CB 35.300 35.300 33.296 2.004 RESID 55 (K): H 8.370 8.370 8.610 -0.240 RESID 56 (G): N 109.400 109.400 111.356 -1.956 RESID 56 (G): C 171.400 171.400 174.142 -2.742 RESID 56 (G): CA 45.400 45.400 44.871 0.529 RESID 56 (G): H 8.640 8.640 8.218 0.422 RESID 57 (D): N 123.800 123.800 122.140 1.660 RESID 57 (D): HA 4.900 4.900 4.690 0.210 RESID 57 (D): C 175.600 175.600 177.309 -1.709 RESID 57 (D): CA 52.400 52.400 55.340 -2.940 RESID 57 (D): CB 40.700 40.700 41.520 -0.820 RESID 57 (D): H 7.790 7.790 8.488 -0.698 RESID 58 (L): N 122.800 122.800 114.627 8.173 RESID 58 (L): HA 4.270 4.270 4.077 0.193 RESID 58 (L): C 173.700 173.700 175.798 -2.098 RESID 58 (L): CA 54.500 54.500 55.977 -1.477 RESID 58 (L): CB 38.300 38.300 40.552 -2.252 RESID 58 (L): H 8.330 8.330 7.738 0.592 RESID 59 (R): N 121.800 121.800 117.246 4.554 RESID 59 (R): HA 4.710 4.710 4.737 -0.027 RESID 59 (R): CA 54.100 54.100 53.478 0.622 RESID 59 (R): CB 31.800 31.800 31.951 -0.152 RESID 59 (R): H 8.120 8.120 7.528 0.592 RESID 60 (E): N 122.800 122.800 121.692 1.108 RESID 60 (E): HA 3.870 3.870 4.223 -0.353 RESID 60 (E): C 177.200 177.200 177.349 -0.149 RESID 60 (E): CA 60.000 60.000 57.809 2.191 RESID 60 (E): CB 30.200 30.200 29.147 1.053 RESID 60 (E): H 9.130 9.130 8.789 0.341 RESID 61 (G): N 117.100 117.100 115.011 2.089 RESID 61 (G): C 174.900 174.900 174.438 0.462 RESID 61 (G): CA 45.600 45.600 44.676 0.924 RESID 61 (G): H 8.710 8.710 8.371 0.339 RESID 62 (G): N 110.300 110.300 109.781 0.519 RESID 62 (G): C 174.200 174.200 172.121 2.079 RESID 62 (G): CA 43.400 43.400 43.663 -0.263 RESID 62 (G): H 8.760 8.760 7.915 0.845 RESID 63 (N): N 117.800 117.800 116.571 1.229 RESID 63 (N): HA 5.490 5.490 4.978 0.512 RESID 63 (N): C 171.400 171.400 173.757 -2.357 RESID 63 (N): CA 52.900 52.900 52.164 0.736 RESID 63 (N): CB 41.500 41.500 42.055 -0.555 RESID 63 (N): H 8.890 8.890 8.147 0.743 RESID 64 (F): N 113.500 113.500 120.254 -6.754 RESID 64 (F): HA 5.500 5.500 5.875 -0.375 RESID 64 (F): C 173.200 173.200 173.745 -0.545 RESID 64 (F): CA 55.900 55.900 54.617 1.283 RESID 64 (F): CB 44.600 44.600 42.618 1.982 RESID 64 (F): H 8.700 8.700 8.605 0.095 RESID 65 (A): N 122.200 122.200 123.275 -1.075 RESID 65 (A): HA 4.350 4.350 4.514 -0.164 RESID 65 (A): C 176.000 176.000 175.215 0.785 RESID 65 (A): CA 52.500 52.500 51.930 0.570 RESID 65 (A): CB 21.800 21.800 21.150 0.650 RESID 65 (A): H 8.690 8.690 8.308 0.382 RESID 66 (L): N 123.800 123.800 124.143 -0.343 RESID 66 (L): HA 4.520 4.520 4.530 -0.010 RESID 66 (L): C 175.800 175.800 177.957 -2.157 RESID 66 (L): CA 52.500 52.500 54.237 -1.737 RESID 66 (L): CB 42.400 42.400 42.730 -0.330 RESID 66 (L): H 8.350 8.350 8.382 -0.032 RESID 67 (Q): N 127.400 127.400 121.693 5.707 RESID 67 (Q): HA 3.900 3.900 4.209 -0.309 RESID 67 (Q): C 176.600 176.600 175.952 0.648 RESID 67 (Q): CA 57.800 57.800 57.233 0.567 RESID 67 (Q): CB 28.000 28.000 29.136 -1.136 RESID 67 (Q): H 8.590 8.590 8.654 -0.064 RESID 68 (G): N 114.800 114.800 106.890 7.910 RESID 68 (G): C 173.700 173.700 173.266 0.434 RESID 68 (G): CA 45.700 45.700 45.481 0.219 RESID 68 (G): H 8.920 8.920 8.060 0.860 RESID 69 (N): N 124.000 124.000 119.521 4.479 RESID 69 (N): HA 4.600 4.600 4.732 -0.132 RESID 69 (N): C 173.300 173.300 173.162 0.138 RESID 69 (N): CA 52.900 52.900 53.705 -0.805 RESID 69 (N): CB 41.600 41.600 39.298 2.302 RESID 69 (N): H 8.360 8.360 8.251 0.109 RESID 70 (A): N 127.200 127.200 118.899 8.301 RESID 70 (A): HA 4.170 4.170 4.255 -0.085 RESID 70 (A): C 174.500 174.500 174.408 0.092 RESID 70 (A): CA 52.500 52.500 51.435 1.065 RESID 70 (A): CB 18.600 18.600 20.446 -1.846 RESID 70 (A): H 8.930 8.930 7.571 1.359 RESID 71 (S): N 111.000 111.000 113.467 -2.467 RESID 71 (S): HA 4.170 4.170 4.458 -0.288 RESID 71 (S): C 170.900 170.900 172.868 -1.968 RESID 71 (S): CA 56.300 56.300 56.470 -0.170 RESID 71 (S): CB 66.600 66.600 65.062 1.538 RESID 71 (S): H 7.980 7.980 7.936 0.044 RESID 72 (G): N 102.700 102.700 110.115 -7.415 RESID 72 (G): C 171.700 171.700 171.480 0.220 RESID 72 (G): CA 46.200 46.200 44.924 1.276 RESID 72 (G): H 6.940 6.940 7.204 -0.264 RESID 73 (D): N 117.900 117.900 118.289 -0.389 RESID 73 (D): HA 5.430 5.430 4.769 0.661 RESID 73 (D): C 176.100 176.100 175.783 0.317 RESID 73 (D): CA 52.700 52.700 51.882 0.818 RESID 73 (D): CB 43.600 43.600 43.414 0.186 RESID 73 (D): H 8.770 8.770 8.250 0.520 RESID 74 (I): N 120.200 120.200 119.645 0.555 RESID 74 (I): HA 4.530 4.530 4.375 0.155 RESID 74 (I): C 175.600 175.600 176.686 -1.086 RESID 74 (I): CA 61.700 61.700 60.551 1.149 RESID 74 (I): CB 36.700 36.700 36.678 0.022 RESID 74 (I): H 8.060 8.060 7.994 0.066 RESID 75 (L): N 130.400 130.400 128.707 1.693 RESID 75 (L): HA 4.330 4.330 4.272 0.058 RESID 75 (L): C 178.100 178.100 177.569 0.531 RESID 75 (L): CA 57.000 57.000 56.970 0.030 RESID 75 (L): CB 42.000 42.000 42.503 -0.503 RESID 75 (L): H 8.710 8.710 8.250 0.460 RESID 76 (R): N 115.700 115.700 118.204 -2.504 RESID 76 (R): HA 4.840 4.840 4.892 -0.052 RESID 76 (R): C 174.900 174.900 174.156 0.744 RESID 76 (R): CA 54.700 54.700 55.058 -0.358 RESID 76 (R): CB 33.900 33.900 33.523 0.377 RESID 76 (R): H 8.130 8.130 8.327 -0.197 RESID 77 (C): N 127.100 127.100 124.008 3.092 RESID 77 (C): HA 5.130 5.130 4.986 0.144 RESID 77 (C): C 171.700 171.700 174.425 -2.725 RESID 77 (C): CA 54.600 54.600 56.509 -1.909 RESID 77 (C): CB 33.000 33.000 29.828 3.172 RESID 77 (C): H 10.630 10.630 9.237 1.393 RESID 78 (E): N 128.200 128.200 125.516 2.684 RESID 78 (E): HA 4.950 4.950 4.853 0.097 RESID 78 (E): CA 52.100 52.100 52.725 -0.625 RESID 78 (E): CB 30.500 30.500 30.753 -0.253 RESID 78 (E): H 9.460 9.460 9.080 0.380 RESID 79 (P): HA 2.780 2.780 3.987 -1.207 RESID 79 (P): CA 60.500 60.500 60.957 -0.457 RESID 79 (P): CB 31.600 31.600 31.304 0.296 RESID 80 (P): HA 2.250 2.250 3.204 -0.954 RESID 80 (P): C 171.400 171.400 176.307 -4.907 RESID 80 (P): CA 63.700 63.700 61.576 2.124 RESID 80 (P): CB 30.500 30.500 31.685 -1.185 RESID 81 (R): N 113.700 113.700 117.883 -4.183 RESID 81 (R): HA 4.700 4.700 4.293 0.407 RESID 81 (R): C 176.500 176.500 176.207 0.293 RESID 81 (R): CA 57.400 57.400 58.512 -1.112 RESID 81 (R): CB 34.200 34.200 31.550 2.650 RESID 81 (R): H 7.640 7.640 7.756 -0.116 RESID 82 (R): N 121.000 121.000 115.017 5.983 RESID 82 (R): HA 5.700 5.700 5.690 0.010 RESID 82 (R): C 172.700 172.700 173.946 -1.246 RESID 82 (R): CA 55.900 55.900 54.875 1.025 RESID 82 (R): CB 34.100 34.100 34.526 -0.426 RESID 82 (R): H 7.710 7.710 8.135 -0.425 RESID 83 (L): N 130.800 130.800 116.638 14.162 RESID 83 (L): HA 5.250 5.250 5.097 0.153 RESID 83 (L): C 174.000 174.000 174.999 -0.999 RESID 83 (L): CA 53.700 53.700 54.521 -0.821 RESID 83 (L): CB 47.100 47.100 45.308 1.792 RESID 83 (L): H 9.080 9.080 8.824 0.256 RESID 84 (T): N 124.200 124.200 119.228 4.972 RESID 84 (T): HA 5.340 5.340 5.113 0.227 RESID 84 (T): C 174.100 174.100 174.092 0.008 RESID 84 (T): CA 62.700 62.700 61.941 0.759 RESID 84 (T): CB 69.600 69.600 69.452 0.148 RESID 84 (T): H 9.310 9.310 8.467 0.843 RESID 85 (I): N 121.600 121.600 123.278 -1.678 RESID 85 (I): HA 5.630 5.630 4.864 0.766 RESID 85 (I): C 175.000 175.000 174.490 0.510 RESID 85 (I): CA 59.300 59.300 58.648 0.652 RESID 85 (I): CB 40.900 40.900 40.765 0.135 RESID 85 (I): H 9.700 9.700 8.978 0.722 RESID 86 (S): N 117.900 117.900 114.523 3.377 RESID 86 (S): HA 5.270 5.270 5.072 0.198 RESID 86 (S): C 172.200 172.200 174.044 -1.844 RESID 86 (S): CA 57.600 57.600 57.406 0.194 RESID 86 (S): CB 65.700 65.700 66.273 -0.573 RESID 86 (S): H 9.290 9.290 8.662 0.628 RESID 87 (W): N 120.000 120.000 121.894 -1.894 RESID 87 (W): HA 5.130 5.130 4.994 0.136 RESID 87 (W): C 175.500 175.500 173.235 2.265 RESID 87 (W): CA 57.900 57.900 57.833 0.067 RESID 87 (W): CB 31.500 31.500 32.206 -0.706 RESID 87 (W): H 7.790 7.790 8.695 -0.905 RESID 88 (V): N 132.200 132.200 129.355 2.845 RESID 88 (V): HA 4.460 4.460 4.509 -0.049 RESID 88 (V): C 175.100 175.100 174.257 0.843 RESID 88 (V): CA 62.000 62.000 61.440 0.560 RESID 88 (V): CB 32.500 32.500 32.576 -0.076 RESID 88 (V): H 9.620 9.620 8.487 1.133 RESID 89 (Y): N 130.300 130.300 128.634 1.666 RESID 89 (Y): HA 4.440 4.440 4.668 -0.228 RESID 89 (Y): C 173.900 173.900 175.555 -1.655 RESID 89 (Y): CA 56.800 56.800 56.986 -0.186 RESID 89 (Y): CB 42.100 42.100 42.428 -0.328 RESID 89 (Y): H 9.670 9.670 8.374 1.296 RESID 90 (E): N 127.100 127.100 124.045 3.055 RESID 90 (E): HA 3.940 3.940 3.814 0.126 RESID 90 (E): C 176.700 176.700 176.976 -0.276 RESID 90 (E): CA 58.300 58.300 58.791 -0.491 RESID 90 (E): CB 29.200 29.200 29.010 0.190 RESID 90 (E): H 8.080 8.080 8.271 -0.191 RESID 91 (G): N 113.100 113.100 106.332 6.768 RESID 91 (G): C 173.900 173.900 174.109 -0.209 RESID 91 (G): CA 45.200 45.200 44.616 0.584 RESID 91 (G): H 8.850 8.850 8.537 0.313 RESID 92 (K): N 120.100 120.100 121.747 -1.647 RESID 92 (K): HA 4.990 4.990 4.889 0.101 RESID 92 (K): CA 52.500 52.500 52.526 -0.026 RESID 92 (K): CB 33.200 33.200 32.141 1.060 RESID 92 (K): H 8.270 8.270 7.416 0.854 RESID 93 (P): HA 4.620 4.620 4.391 0.229 RESID 93 (P): C 176.700 176.700 176.732 -0.032 RESID 93 (P): CA 62.400 62.400 64.329 -1.929 RESID 93 (P): CB 31.400 31.400 32.161 -0.761 RESID 94 (D): N 124.500 124.500 117.211 7.289 RESID 94 (D): HA 4.860 4.860 4.776 0.084 RESID 94 (D): C 177.100 177.100 174.176 2.924 RESID 94 (D): CA 55.900 55.900 54.084 1.815 RESID 94 (D): CB 40.500 40.500 42.884 -2.384 RESID 94 (D): H 8.850 8.850 8.166 0.684 RESID 95 (S): N 118.600 118.600 117.843 0.757 RESID 95 (S): HA 5.280 5.280 4.915 0.365 RESID 95 (S): C 173.700 173.700 172.138 1.562 RESID 95 (S): CA 57.900 57.900 57.192 0.708 RESID 95 (S): CB 65.600 65.600 67.526 -1.926 RESID 95 (S): H 9.260 9.260 8.484 0.776 RESID 96 (E): N 124.100 124.100 122.225 1.875 RESID 96 (E): HA 5.180 5.180 4.920 0.260 RESID 96 (E): C 172.400 172.400 174.464 -2.064 RESID 96 (E): CA 57.200 57.200 55.514 1.687 RESID 96 (E): CB 36.100 36.100 33.067 3.033 RESID 96 (E): H 8.620 8.620 8.675 -0.055 RESID 97 (V): N 128.100 128.100 126.445 1.655 RESID 97 (V): HA 4.770 4.770 4.599 0.171 RESID 97 (V): C 173.100 173.100 174.805 -1.705 RESID 97 (V): CA 60.100 60.100 60.858 -0.758 RESID 97 (V): CB 34.200 34.200 34.237 -0.037 RESID 97 (V): H 9.180 9.180 8.448 0.732 RESID 98 (E): N 126.200 126.200 122.499 3.701 RESID 98 (E): HA 5.580 5.580 5.399 0.181 RESID 98 (E): C 172.100 172.100 174.767 -2.667 RESID 98 (E): CA 54.200 54.200 54.074 0.126 RESID 98 (E): CB 35.200 35.200 34.151 1.049 RESID 98 (E): H 9.300 9.300 8.782 0.518 RESID 99 (L): N 128.600 128.600 122.889 5.711 RESID 99 (L): HA 5.080 5.080 4.945 0.135 RESID 99 (L): C 175.100 175.100 174.421 0.679 RESID 99 (L): CA 52.700 52.700 54.194 -1.494 RESID 99 (L): CB 46.400 46.400 45.702 0.698 RESID 99 (L): H 9.330 9.330 8.738 0.592 RESID 100 (R): N 124.700 124.700 126.564 -1.864 RESID 100 (R): HA 5.390 5.390 5.005 0.385 RESID 100 (R): C 175.400 175.400 174.986 0.414 RESID 100 (R): CA 54.600 54.600 54.587 0.013 RESID 100 (R): CB 34.100 34.100 32.022 2.078 RESID 100 (R): H 9.430 9.430 8.642 0.788 RESID 101 (L): N 122.900 122.900 126.673 -3.773 RESID 101 (L): HA 5.620 5.620 5.682 -0.062 RESID 101 (L): C 177.100 177.100 175.991 1.109 RESID 101 (L): CA 53.000 53.000 53.593 -0.593 RESID 101 (L): CB 44.900 44.900 44.321 0.579 RESID 101 (L): H 9.120 9.120 8.722 0.398 RESID 102 (S): N 113.800 113.800 117.394 -3.594 RESID 102 (S): HA 4.690 4.690 4.603 0.087 RESID 102 (S): C 172.700 172.700 172.712 -0.012 RESID 102 (S): CA 57.000 57.000 57.279 -0.279 RESID 102 (S): CB 65.700 65.700 65.858 -0.158 RESID 102 (S): H 8.770 8.770 8.380 0.390 RESID 103 (E): N 123.400 123.400 125.960 -2.560 RESID 103 (E): HA 4.440 4.440 4.470 -0.030 RESID 103 (E): C 176.600 176.600 176.443 0.157 RESID 103 (E): CA 57.500 57.500 56.895 0.605 RESID 103 (E): CB 30.200 30.200 30.375 -0.175 RESID 103 (E): H 9.200 9.200 8.658 0.542 RESID 104 (E): N 126.500 126.500 124.226 2.274 RESID 104 (E): HA 4.450 4.450 4.661 -0.211 RESID 104 (E): C 175.600 175.600 175.988 -0.388 RESID 104 (E): CA 55.700 55.700 55.829 -0.129 RESID 104 (E): CB 31.300 31.300 31.814 -0.514 RESID 104 (E): H 8.110 8.110 8.437 -0.327 RESID 105 (G): N 118.000 118.000 115.665 2.335 RESID 105 (G): C 174.700 174.700 174.046 0.654 RESID 105 (G): CA 47.100 47.100 47.328 -0.228 RESID 105 (G): H 9.030 9.030 8.875 0.155 RESID 106 (D): N 126.200 126.200 124.532 1.668 RESID 106 (D): HA 4.750 4.750 4.771 -0.021 RESID 106 (D): C 175.600 175.600 176.196 -0.596 RESID 106 (D): CA 54.300 54.300 53.182 1.118 RESID 106 (D): CB 40.800 40.800 41.878 -1.078 RESID 106 (D): H 8.800 8.800 8.473 0.327 RESID 107 (G): N 109.500 109.500 107.947 1.553 RESID 107 (G): C 174.400 174.400 173.003 1.397 RESID 107 (G): CA 44.800 44.800 43.929 0.871 RESID 107 (G): H 8.040 8.040 7.838 0.202 RESID 108 (T): N 120.400 120.400 115.044 5.356 RESID 108 (T): HA 4.970 4.970 4.810 0.160 RESID 108 (T): C 173.000 173.000 172.700 0.300 RESID 108 (T): CA 63.500 63.500 62.081 1.419 RESID 108 (T): CB 73.000 73.000 72.442 0.558 RESID 108 (T): H 9.010 9.010 8.497 0.513 RESID 109 (L): N 129.000 129.000 128.209 0.791 RESID 109 (L): HA 4.790 4.790 4.922 -0.132 RESID 109 (L): C 173.500 173.500 174.345 -0.845 RESID 109 (L): CA 54.300 54.300 54.341 -0.041 RESID 109 (L): CB 42.900 42.900 43.569 -0.669 RESID 109 (L): H 9.410 9.410 8.781 0.628 RESID 110 (L): N 132.200 132.200 129.342 2.858 RESID 110 (L): HA 4.820 4.820 5.104 -0.284 RESID 110 (L): C 174.100 174.100 174.828 -0.728 RESID 110 (L): CA 54.900 54.900 53.553 1.347 RESID 110 (L): CB 45.300 45.300 44.251 1.049 RESID 110 (L): H 9.430 9.430 9.107 0.323 RESID 111 (E): N 125.800 125.800 126.609 -0.809 RESID 111 (E): HA 5.530 5.530 5.054 0.476 RESID 111 (E): C 173.500 173.500 175.149 -1.649 RESID 111 (E): CA 54.500 54.500 54.536 -0.036 RESID 111 (E): CB 33.100 33.100 31.352 1.748 RESID 111 (E): H 8.970 8.970 8.806 0.164 RESID 112 (L): N 127.300 127.300 128.460 -1.160 RESID 112 (L): HA 5.030 5.030 4.807 0.223 RESID 112 (L): C 173.700 173.700 174.827 -1.127 RESID 112 (L): CA 53.200 53.200 53.559 -0.360 RESID 112 (L): CB 45.400 45.400 43.469 1.931 RESID 112 (L): H 8.950 8.950 8.202 0.748 RESID 113 (E): N 127.900 127.900 128.719 -0.819 RESID 113 (E): HA 5.750 5.750 4.925 0.825 RESID 113 (E): C 174.200 174.200 174.630 -0.430 RESID 113 (E): CA 52.900 52.900 54.327 -1.427 RESID 113 (E): CB 33.300 33.300 31.993 1.307 RESID 113 (E): H 9.350 9.350 8.134 1.216 RESID 114 (H): N 128.200 128.200 127.108 1.092 RESID 114 (H): HA 5.240 5.240 4.619 0.621 RESID 114 (H): C 173.900 173.900 173.045 0.855 RESID 114 (H): CA 54.300 54.300 54.288 0.012 RESID 114 (H): CB 34.600 34.600 32.103 2.497 RESID 114 (H): H 8.770 8.770 8.234 0.536 RESID 115 (A): N 128.600 128.600 130.903 -2.303 RESID 115 (A): HA 5.150 5.150 5.429 -0.279 RESID 115 (A): C 175.400 175.400 175.738 -0.338 RESID 115 (A): CA 50.100 50.100 50.353 -0.254 RESID 115 (A): CB 22.500 22.500 21.133 1.367 RESID 115 (A): H 9.360 9.360 8.332 1.028 RESID 116 (T): N 115.800 115.800 118.567 -2.767 RESID 116 (T): HA 4.960 4.960 4.878 0.082 RESID 116 (T): C 172.200 172.200 175.257 -3.057 RESID 116 (T): CA 58.800 58.800 59.566 -0.765 RESID 116 (T): CB 69.200 69.200 70.730 -1.530 RESID 116 (T): H 8.760 8.760 8.294 0.466 RESID 117 (T): N 116.000 116.000 115.519 0.481 RESID 117 (T): HA 4.390 4.390 4.422 -0.032 RESID 117 (T): C 174.400 174.400 174.793 -0.393 RESID 117 (T): CA 62.900 62.900 62.388 0.512 RESID 117 (T): CB 68.800 68.800 69.063 -0.263 RESID 117 (T): H 8.460 8.460 8.889 -0.429 RESID 118 (S): N 116.400 116.400 116.765 -0.365 RESID 118 (S): HA 4.890 4.890 4.614 0.276 RESID 118 (S): C 174.700 174.700 174.611 0.089 RESID 118 (S): CA 55.400 55.400 55.790 -0.390 RESID 118 (S): CB 63.000 63.000 64.961 -1.961 RESID 118 (S): H 7.730 7.730 7.476 0.254 RESID 119 (E): N 130.300 130.300 129.023 1.277 RESID 119 (E): HA 3.940 3.940 3.952 -0.012 RESID 119 (E): C 178.400 178.400 177.952 0.448 RESID 119 (E): CA 59.900 59.900 59.727 0.173 RESID 119 (E): CB 29.700 29.700 29.649 0.051 RESID 119 (E): H 9.000 9.000 9.135 -0.135 RESID 120 (Q): N 117.300 117.300 119.624 -2.324 RESID 120 (Q): HA 4.120 4.120 4.018 0.102 RESID 120 (Q): C 177.900 177.900 177.807 0.093 RESID 120 (Q): CA 58.400 58.400 58.809 -0.409 RESID 120 (Q): CB 28.000 28.000 28.426 -0.426 RESID 120 (Q): H 8.410 8.410 8.325 0.085 RESID 121 (M): N 118.300 118.300 119.869 -1.569 RESID 121 (M): HA 4.240 4.240 3.933 0.307 RESID 121 (M): C 176.400 176.400 178.301 -1.901 RESID 121 (M): CA 57.300 57.300 58.621 -1.321 RESID 121 (M): CB 32.400 32.400 32.441 -0.042 RESID 121 (M): H 7.640 7.640 7.558 0.082 RESID 122 (L): N 118.700 118.700 119.071 -0.371 RESID 122 (L): HA 3.630 3.630 3.781 -0.151 RESID 122 (L): C 177.100 177.100 179.292 -2.192 RESID 122 (L): CA 58.300 58.300 57.887 0.413 RESID 122 (L): CB 41.900 41.900 41.728 0.172 RESID 122 (L): H 7.470 7.470 7.830 -0.360 RESID 123 (V): N 114.600 114.600 118.467 -3.867 RESID 123 (V): HA 3.360 3.360 3.560 -0.200 RESID 123 (V): C 176.700 176.700 178.117 -1.417 RESID 123 (V): CA 66.600 66.600 66.752 -0.152 RESID 123 (V): CB 31.800 31.800 31.585 0.215 RESID 123 (V): H 7.040 7.040 7.479 -0.439 RESID 124 (E): N 116.700 116.700 119.629 -2.929 RESID 124 (E): HA 3.900 3.900 3.914 -0.014 RESID 124 (E): C 180.700 180.700 178.948 1.752 RESID 124 (E): CA 59.300 59.300 59.005 0.295 RESID 124 (E): CB 29.900 29.900 29.446 0.454 RESID 124 (E): H 7.200 7.200 7.937 -0.737 RESID 125 (V): N 114.700 114.700 114.607 0.093 RESID 125 (V): HA 3.930 3.930 3.850 0.080 RESID 125 (V): C 177.900 177.900 177.720 0.180 RESID 125 (V): CA 63.800 63.800 64.770 -0.970 RESID 125 (V): CB 30.400 30.400 30.821 -0.421 RESID 125 (V): H 8.620 8.620 8.125 0.495 RESID 126 (G): N 112.200 112.200 108.925 3.275 RESID 126 (G): C 174.800 174.800 175.170 -0.370 RESID 126 (G): CA 47.200 47.200 46.394 0.806 RESID 126 (G): H 7.750 7.750 7.742 0.008 RESID 127 (V): N 119.100 119.100 121.971 -2.871 RESID 127 (V): HA 3.510 3.510 3.769 -0.259 RESID 127 (V): C 179.100 179.100 178.113 0.987 RESID 127 (V): CA 67.400 67.400 65.049 2.351 RESID 127 (V): CB 32.500 32.500 31.752 0.748 RESID 127 (V): H 7.680 7.680 7.195 0.485 RESID 128 (G): N 106.300 106.300 107.938 -1.638 RESID 128 (G): C 177.900 177.900 175.712 2.188 RESID 128 (G): CA 47.300 47.300 47.146 0.154 RESID 128 (G): H 8.210 8.210 8.056 0.154 RESID 129 (W): N 122.500 122.500 121.597 0.903 RESID 129 (W): HA 4.890 4.890 4.316 0.574 RESID 129 (W): C 179.100 179.100 178.232 0.868 RESID 129 (W): CA 59.800 59.800 59.929 -0.130 RESID 129 (W): CB 30.100 30.100 29.413 0.687 RESID 129 (W): H 8.880 8.880 7.793 1.087 RESID 130 (E): N 119.000 119.000 119.936 -0.936 RESID 130 (E): HA 4.020 4.020 4.020 -0.000 RESID 130 (E): C 179.300 179.300 179.155 0.145 RESID 130 (E): CA 62.900 62.900 59.402 3.498 RESID 130 (E): CB 30.600 30.600 29.407 1.193 RESID 130 (E): H 8.210 8.210 7.699 0.511 RESID 131 (M): N 117.100 117.100 118.060 -0.960 RESID 131 (M): HA 4.330 4.330 4.030 0.300 RESID 131 (M): C 178.500 178.500 178.284 0.216 RESID 131 (M): CA 57.700 57.700 58.620 -0.920 RESID 131 (M): CB 30.600 30.600 32.589 -1.988 RESID 131 (M): H 8.210 8.210 7.938 0.272 RESID 132 (A): N 121.400 121.400 124.582 -3.182 RESID 132 (A): HA 4.720 4.720 4.688 0.032 RESID 132 (A): C 180.900 180.900 180.148 0.752 RESID 132 (A): CA 55.700 55.700 55.427 0.273 RESID 132 (A): CB 18.200 18.200 18.774 -0.574 RESID 132 (A): H 7.910 7.910 8.114 -0.204 RESID 133 (L): N 117.200 117.200 117.903 -0.703 RESID 133 (L): HA 4.150 4.150 4.115 0.035 RESID 133 (L): C 180.300 180.300 179.099 1.201 RESID 133 (L): CA 57.300 57.300 56.915 0.385 RESID 133 (L): CB 40.600 40.600 40.174 0.426 RESID 133 (L): H 9.190 9.190 8.581 0.609 RESID 134 (D): N 122.600 122.600 120.745 1.855 RESID 134 (D): HA 4.580 4.580 4.319 0.261 RESID 134 (D): C 179.900 179.900 178.624 1.276 RESID 134 (D): CA 57.800 57.800 57.492 0.308 RESID 134 (D): CB 39.800 39.800 40.798 -0.998 RESID 134 (D): H 7.930 7.930 7.824 0.106 RESID 135 (F): N 119.300 119.300 118.153 1.147 RESID 135 (F): HA 4.580 4.580 4.414 0.166 RESID 135 (F): C 178.000 178.000 177.948 0.052 RESID 135 (F): CA 61.700 61.700 61.023 0.677 RESID 135 (F): CB 39.400 39.400 38.707 0.693 RESID 135 (F): H 7.690 7.690 7.975 -0.285 RESID 136 (L): N 124.400 124.400 122.377 2.023 RESID 136 (L): HA 3.200 3.200 4.010 -0.810 RESID 136 (L): C 178.800 178.800 178.537 0.263 RESID 136 (L): CA 58.400 58.400 57.636 0.764 RESID 136 (L): CB 38.800 38.800 40.780 -1.980 RESID 136 (L): H 7.930 7.930 8.165 -0.235 RESID 137 (G): N 104.200 104.200 106.354 -2.154 RESID 137 (G): C 176.100 176.100 176.012 0.088 RESID 137 (G): CA 47.900 47.900 47.393 0.507 RESID 137 (G): H 8.340 8.340 8.386 -0.046 RESID 138 (M): N 119.300 119.300 121.398 -2.098 RESID 138 (M): HA 4.090 4.090 4.178 -0.088 RESID 138 (M): C 177.700 177.700 177.392 0.308 RESID 138 (M): CA 59.400 59.400 58.563 0.837 RESID 138 (M): CB 34.500 34.500 32.850 1.650 RESID 138 (M): H 7.550 7.550 7.759 -0.209 RESID 139 (F): N 120.400 120.400 121.480 -1.080 RESID 139 (F): HA 4.380 4.380 4.710 -0.330 RESID 139 (F): C 179.100 179.100 178.489 0.611 RESID 139 (F): CA 60.800 60.800 60.243 0.557 RESID 139 (F): CB 39.200 39.200 39.046 0.154 RESID 139 (F): H 8.600 8.600 8.146 0.454 RESID 140 (I): N 121.300 121.300 118.269 3.031 RESID 140 (I): HA 3.420 3.420 3.297 0.123 RESID 140 (I): C 177.500 177.500 177.512 -0.012 RESID 140 (I): CA 63.100 63.100 64.182 -1.082 RESID 140 (I): CB 37.100 37.100 37.575 -0.475 RESID 140 (I): H 8.780 8.780 8.387 0.393 RESID 141 (R): N 116.500 116.500 118.491 -1.991 RESID 141 (R): HA 4.220 4.220 4.027 0.193 RESID 141 (R): C 176.700 176.700 176.935 -0.235 RESID 141 (R): CA 57.500 57.500 57.888 -0.388 RESID 141 (R): CB 31.500 31.500 31.082 0.418 RESID 141 (R): H 7.730 7.730 7.752 -0.022 RESID 142 (G): N 106.800 106.800 106.082 0.718 RESID 142 (G): C 174.900 174.900 173.491 1.409 RESID 142 (G): CA 45.700 45.700 44.539 1.161 RESID 142 (G): H 7.570 7.570 7.570 -0.000 RESID 143 (D): N 119.400 119.400 120.222 -0.822 RESID 143 (D): HA 4.780 4.780 4.994 -0.214 RESID 143 (D): C 175.400 175.400 175.726 -0.326 RESID 143 (D): CA 54.200 54.200 52.951 1.249 RESID 143 (D): CB 42.100 42.100 42.890 -0.790 RESID 143 (D): H 8.290 8.290 7.992 0.298 RESID 144 (L): N 121.300 121.300 118.722 2.578 RESID 144 (L): HA 4.810 4.810 4.267 0.543 RESID 144 (L): CA 52.800 52.800 55.776 -2.976 RESID 144 (L): CB 42.500 42.500 41.272 1.228 RESID 144 (L): H 8.010 8.010 8.719 -0.709 RESID 145 (P): HA 4.480 4.480 4.540 -0.060 RESID 145 (P): C 177.600 177.600 176.564 1.036 RESID 145 (P): CA 63.500 63.500 63.777 -0.277 RESID 145 (P): CB 32.200 32.200 32.166 0.034 RESID 146 (G): N 108.900 108.900 107.714 1.186 RESID 146 (G): C 174.300 174.300 174.198 0.102 RESID 146 (G): CA 45.100 45.100 44.795 0.305 RESID 146 (G): H 8.530 8.530 8.090 0.440 RESID 147 (G): N 108.800 108.800 109.408 -0.608 RESID 147 (G): CA 44.500 44.500 43.161 1.339 RESID 147 (G): H 8.080 8.080 8.105 -0.025 RESID 148 (P): HA 4.440 4.440 4.343 0.097 RESID 148 (P): C 176.800 176.800 176.349 0.451 RESID 148 (P): CA 63.000 63.000 63.729 -0.729 RESID 148 (P): CB 32.100 32.100 32.145 -0.045 RESID 149 (V): N 121.400 121.400 115.412 5.988 RESID 149 (V): HA 4.390 4.390 4.494 -0.104 RESID 149 (V): CA 59.800 59.800 58.463 1.337 RESID 149 (V): CB 32.600 32.600 34.231 -1.631 RESID 149 (V): H 8.220 8.220 7.354 0.867 RESID 150 (P): HA 4.380 4.380 4.059 0.321 RESID 150 (P): C 177.200 177.200 177.197 0.003 RESID 150 (P): CA 63.300 63.300 64.007 -0.708 RESID 150 (P): CB 32.100 32.100 31.889 0.211 RESID 151 (E): N 120.700 120.700 119.083 1.617 RESID 151 (E): HA 4.170 4.170 4.302 -0.132 RESID 151 (E): CA 57.400 57.400 55.634 1.766 RESID 151 (E): CB 29.900 29.900 28.439 1.461 RESID 151 (E): H 8.620 8.620 8.578 0.042 RESID 152 (D): N 119.900 119.900 121.555 -1.655 RESID 152 (D): HA 4.570 4.570 4.473 0.097 RESID 152 (D): C 176.000 176.000 176.911 -0.911 RESID 152 (D): CA 54.200 54.200 56.020 -1.820 RESID 152 (D): CB 41.000 41.000 40.887 0.113 RESID 152 (D): H 8.250 8.250 7.843 0.407 RESID 153 (A): N 124.000 124.000 120.364 3.636 RESID 153 (A): HA 4.270 4.270 4.140 0.130 RESID 153 (A): C 177.400 177.400 177.078 0.322 RESID 153 (A): CA 52.700 52.700 52.783 -0.083 RESID 153 (A): CB 19.200 19.200 18.799 0.401 RESID 153 (A): H 8.040 8.040 8.094 -0.054 RESID 154 (A): N 122.600 122.600 117.754 4.846 RESID 154 (A): HA 4.260 4.260 3.980 0.280 RESID 154 (A): C 177.900 177.900 176.389 1.511 RESID 154 (A): CA 52.600 52.600 53.272 -0.672 RESID 154 (A): CB 19.300 19.300 18.193 1.107 RESID 154 (A): H 8.190 8.190 7.682 0.508 RESID 155 (E): N 119.400 119.400 115.019 4.381 RESID 155 (E): HA 4.220 4.220 4.025 0.195 RESID 155 (E): C 176.200 176.200 175.196 1.004 RESID 155 (E): CA 56.500 56.500 56.420 0.080 RESID 155 (E): CB 30.300 30.300 30.141 0.159 RESID 155 (E): H 8.190 8.190 8.221 -0.031 RESID 156 (E): N 121.000 121.000 122.379 -1.379 RESID 156 (E): HA 4.240 4.240 4.290 -0.050 RESID 156 (E): C 175.800 175.800 175.403 0.397 RESID 156 (E): CA 56.300 56.300 56.924 -0.624 RESID 156 (E): CB 30.300 30.300 28.573 1.727 RESID 156 (E): H 8.230 8.230 8.625 -0.395 RESID 157 (F): N 121.400 121.400 120.383 1.017 RESID 157 (F): HA 4.590 4.590 4.545 0.045 RESID 157 (F): C 175.100 175.100 174.275 0.825 RESID 157 (F): CA 57.700 57.700 57.326 0.374 RESID 157 (F): CB 39.900 39.900 41.450 -1.550 RESID 157 (F): H 8.240 8.240 7.938 0.302 RESID 158 (E): N 124.400 124.400 119.782 4.618 RESID 158 (E): HA 4.600 4.600 4.291 0.309 RESID 158 (E): CA 53.700 53.700 56.358 -2.658 RESID 158 (E): CB 30.400 30.400 28.662 1.738 RESID 158 (E): H 8.130 8.130 8.636 -0.506 RESID 159 (P): HA 4.460 4.460 4.446 0.014 RESID 159 (P): C 176.200 176.200 176.263 -0.063 RESID 159 (P): CA 62.800 62.800 63.251 -0.451 RESID 159 (P): CB 32.300 32.300 31.519 0.781 RESID 160 (S): N 118.600 118.600 121.388 -2.788 RESID 160 (S): HA 4.780 4.780 4.901 -0.121 RESID 160 (S): CA 56.200 56.200 55.431 0.769 RESID 160 (S): CB 63.200 63.200 63.491 -0.291 RESID 160 (S): H 8.290 8.290 7.964 0.326 RESID 161 (P): HA 4.350 4.350 4.145 0.205 RESID 161 (P): C 179.400 179.400 178.870 0.530 RESID 161 (P): CA 65.500 65.500 65.606 -0.106 RESID 161 (P): CB 31.700 31.700 31.929 -0.229 RESID 162 (E): N 118.300 118.300 117.899 0.401 RESID 162 (E): HA 4.160 4.160 4.133 0.027 RESID 162 (E): C 178.300 178.300 179.093 -0.793 RESID 162 (E): CA 59.300 59.300 59.288 0.012 RESID 162 (E): CB 29.400 29.400 29.200 0.200 RESID 162 (E): H 8.540 8.540 8.634 -0.094 RESID 163 (M): N 119.400 119.400 119.679 -0.279 RESID 163 (M): HA 4.260 4.260 4.300 -0.040 RESID 163 (M): C 179.200 179.200 177.996 1.204 RESID 163 (M): CA 58.200 58.200 57.450 0.750 RESID 163 (M): CB 32.500 32.500 32.150 0.350 RESID 163 (M): H 7.830 7.830 8.051 -0.221 RESID 164 (M): N 119.300 119.300 118.752 0.548 RESID 164 (M): HA 4.260 4.260 3.972 0.288 RESID 164 (M): C 178.600 178.600 178.345 0.255 RESID 164 (M): CA 58.200 58.200 59.307 -1.107 RESID 164 (M): CB 31.900 31.900 32.239 -0.339 RESID 164 (M): H 8.320 8.320 8.399 -0.079 RESID 165 (R): N 121.200 121.200 119.741 1.459 RESID 165 (R): HA 4.160 4.160 3.953 0.207 RESID 165 (R): C 178.800 178.800 178.448 0.352 RESID 165 (R): CA 59.400 59.400 59.164 0.236 RESID 165 (R): CB 29.900 29.900 29.573 0.327 RESID 165 (R): H 8.020 8.020 7.854 0.166 RESID 166 (I): N 120.500 120.500 119.504 0.996 RESID 166 (I): HA 3.920 3.920 3.947 -0.027 RESID 166 (I): C 178.500 178.500 178.359 0.141 RESID 166 (I): CA 64.500 64.500 65.348 -0.848 RESID 166 (I): CB 37.900 37.900 37.835 0.065 RESID 166 (I): H 8.110 8.110 7.744 0.366 RESID 167 (S): N 116.300 116.300 114.102 2.198 RESID 167 (S): HA 4.240 4.240 4.032 0.208 RESID 167 (S): C 177.300 177.300 176.772 0.528 RESID 167 (S): CA 62.500 62.500 61.445 1.055 RESID 167 (S): CB 62.800 62.800 62.959 -0.159 RESID 167 (S): H 8.290 8.290 8.040 0.250 RESID 168 (Q): N 123.300 123.300 120.847 2.453 RESID 168 (Q): HA 4.110 4.110 4.059 0.051 RESID 168 (Q): C 178.600 178.600 178.298 0.302 RESID 168 (Q): CA 59.200 59.200 59.132 0.068 RESID 168 (Q): CB 28.000 28.000 28.863 -0.863 RESID 168 (Q): H 8.080 8.080 7.856 0.224 RESID 169 (E): N 121.200 121.200 119.994 1.206 RESID 169 (E): HA 4.090 4.090 3.972 0.118 RESID 169 (E): C 180.500 180.500 179.398 1.102 RESID 169 (E): CA 59.500 59.500 59.590 -0.090 RESID 169 (E): CB 29.700 29.700 29.527 0.173 RESID 169 (E): H 8.380 8.380 8.181 0.199 RESID 170 (R): N 120.800 120.800 118.056 2.744 RESID 170 (R): HA 4.010 4.010 4.270 -0.260 RESID 170 (R): C 178.100 178.100 179.174 -1.074 RESID 170 (R): CA 59.900 59.900 57.479 2.421 RESID 170 (R): CB 30.600 30.600 29.440 1.160 RESID 170 (R): H 8.670 8.670 8.073 0.597 RESID 171 (G): N 108.200 108.200 108.084 0.116 RESID 171 (G): C 176.600 176.600 176.598 0.002 RESID 171 (G): CA 47.800 47.800 47.210 0.590 RESID 171 (G): H 8.550 8.550 8.153 0.397 RESID 172 (E): N 121.900 121.900 122.098 -0.198 RESID 172 (E): HA 4.110 4.110 4.003 0.107 RESID 172 (E): C 179.300 179.300 179.021 0.279 RESID 172 (E): CA 59.300 59.300 58.984 0.316 RESID 172 (E): CB 29.300 29.300 29.612 -0.312 RESID 172 (E): H 8.190 8.190 8.280 -0.090 RESID 173 (A): N 123.500 123.500 122.223 1.277 RESID 173 (A): HA 4.150 4.150 4.085 0.065 RESID 173 (A): C 181.500 181.500 179.593 1.907 RESID 173 (A): CA 55.000 55.000 54.649 0.351 RESID 173 (A): CB 17.100 17.100 18.197 -1.097 RESID 173 (A): H 7.800 7.800 7.547 0.253 RESID 174 (W): N 118.100 118.100 118.064 0.036 RESID 174 (W): HA 4.540 4.540 4.387 0.153 RESID 174 (W): C 178.500 178.500 178.137 0.363 RESID 174 (W): CA 60.600 60.600 60.204 0.396 RESID 174 (W): CB 30.800 30.800 29.495 1.305 RESID 174 (W): H 8.400 8.400 8.405 -0.005 RESID 175 (A): N 121.700 121.700 121.947 -0.247 RESID 175 (A): HA 3.920 3.920 4.261 -0.341 RESID 175 (A): C 179.600 179.600 178.993 0.607 RESID 175 (A): CA 55.600 55.600 54.718 0.882 RESID 175 (A): CB 17.900 17.900 18.010 -0.110 RESID 175 (A): H 8.800 8.800 8.191 0.609 RESID 176 (A): N 119.000 119.000 120.832 -1.832 RESID 176 (A): HA 4.190 4.190 4.044 0.146 RESID 176 (A): C 180.300 180.300 179.054 1.246 RESID 176 (A): CA 54.800 54.800 54.651 0.149 RESID 176 (A): CB 17.900 17.900 18.476 -0.576 RESID 176 (A): H 7.860 7.860 7.635 0.225 RESID 177 (L): N 118.500 118.500 119.257 -0.757 RESID 177 (L): HA 4.210 4.210 4.036 0.174 RESID 177 (L): C 179.400 179.400 179.417 -0.017 RESID 177 (L): CA 57.600 57.600 57.673 -0.074 RESID 177 (L): CB 42.700 42.700 42.026 0.674 RESID 177 (L): H 7.460 7.460 7.586 -0.126 RESID 178 (V): N 118.500 118.500 118.233 0.267 RESID 178 (V): HA 3.660 3.660 3.717 -0.057 RESID 178 (V): C 177.600 177.600 176.765 0.835 RESID 178 (V): CA 66.000 66.000 65.195 0.805 RESID 178 (V): CB 32.400 32.400 32.066 0.334 RESID 178 (V): H 8.640 8.640 7.849 0.791 RESID 179 (H): N 116.000 116.000 115.848 0.152 RESID 179 (H): HA 4.780 4.780 4.631 0.149 RESID 179 (H): C 175.300 175.300 175.327 -0.027 RESID 179 (H): CA 56.200 56.200 57.018 -0.818 RESID 179 (H): CB 28.500 28.500 30.114 -1.614 RESID 179 (H): H 8.150 8.150 7.859 0.291 RESID 180 (S): N 115.000 115.000 113.252 1.748 RESID 180 (S): HA 4.480 4.480 4.602 -0.122 RESID 180 (S): C 175.100 175.100 175.076 0.024 RESID 180 (S): CA 59.500 59.500 58.043 1.457 RESID 180 (S): CB 64.000 64.000 64.865 -0.865 RESID 180 (S): H 7.820 7.820 7.498 0.322 RESID 181 (G): N 111.100 111.100 108.329 2.771 RESID 181 (G): C 173.400 173.400 174.063 -0.663 RESID 181 (G): CA 45.500 45.500 45.407 0.093 RESID 181 (G): H 8.330 8.330 8.818 -0.488 N HA C CA CB H RESID 3 (S): -0.481 -0.066 1.020 0.481 -0.855 0.260 RESID 4 (G): -0.727 ----- 0.633 -0.241 ----- 0.327 RESID 5 (Q): -0.687 -0.087 1.375 1.748 -0.499 0.247 RESID 6 (A): -1.622 -0.146 1.321 0.016 -0.445 -0.133 RESID 7 (T): 1.174 -0.406 -0.628 1.465 1.788 -0.050 RESID 8 (E): 0.630 0.022 -1.136 -0.436 0.336 0.659 RESID 9 (R): -0.103 -0.210 0.227 -0.062 -0.753 -0.436 RESID 10 (A): 1.458 0.021 -0.913 -0.364 1.013 0.883 RESID 11 (L): -2.204 0.325 1.938 -0.790 -0.776 -0.150 RESID 12 (G): 3.693 ----- 3.054 -0.686 ----- -0.062 RESID 13 (R): 1.951 0.278 0.302 0.756 0.884 -0.264 RESID 14 (R): -3.087 -0.093 -1.148 0.134 2.306 0.224 RESID 15 (T): -1.826 -0.072 -0.977 0.246 0.278 0.299 RESID 16 (I): 0.212 0.249 ----- 0.922 0.675 0.455 RESID 17 (P): ----- -0.006 1.191 2.147 -1.182 ----- RESID 18 (A): -6.629 0.040 -0.179 -0.532 -0.307 -0.130 RESID 19 (G): 2.447 ----- -0.142 -0.781 ----- 0.546 RESID 20 (E): -0.933 0.210 -0.172 0.199 -0.232 -0.108 RESID 21 (A): 1.729 -0.036 0.971 0.512 0.191 0.674 RESID 22 (R): 2.409 0.216 -1.745 0.785 -1.481 0.001 RESID 23 (S): 0.373 0.059 0.321 -0.947 0.938 -0.601 RESID 24 (I): -5.144 0.220 0.783 -2.308 0.537 -0.503 RESID 25 (I): -2.396 0.525 0.092 0.288 1.842 0.689 RESID 26 (I): -0.312 -0.011 -0.027 -0.534 3.727 1.123 RESID 27 (R): -3.383 0.717 0.850 -0.658 0.716 -0.172 RESID 28 (Q): 3.636 -0.206 -0.798 -0.335 2.316 0.632 RESID 29 (R): -2.175 0.212 -0.644 0.143 2.730 -0.277 RESID 30 (Y): -4.936 0.219 -0.831 -1.981 3.526 0.357 RESID 31 (D): 2.027 0.279 -0.174 -0.599 -0.941 0.287 RESID 32 (A): 0.859 -0.020 ----- 0.548 -0.377 0.189 RESID 33 (P): ----- 0.096 0.579 -0.768 -0.130 ----- RESID 34 (V): 3.666 0.326 -0.479 -0.596 0.101 0.044 RESID 35 (D): -2.962 0.043 1.096 0.068 0.066 -0.040 RESID 36 (E): -0.477 0.145 0.365 -1.128 0.075 -0.664 RESID 37 (V): 1.690 -0.157 -0.643 -0.158 -0.175 -0.116 RESID 38 (W): -0.397 -0.173 1.955 0.505 0.158 0.901 RESID 39 (S): -0.426 -0.194 -1.076 0.999 -0.279 0.023 RESID 40 (A): -0.980 -0.194 -2.910 -0.249 0.500 -0.637 RESID 41 (C): -4.735 -0.109 -3.983 -0.965 2.207 -0.807 RESID 42 (T): -10.991 -0.035 -1.496 0.138 1.451 -0.621 RESID 43 (D): -2.459 0.256 ----- -3.676 0.326 0.001 RESID 44 (P): ----- -0.211 -1.642 -0.019 0.728 ----- RESID 45 (N): -1.828 0.065 -0.317 -0.229 0.681 -0.685 RESID 46 (R): -0.122 -0.240 -1.000 0.657 0.218 0.386 RESID 47 (I): -0.023 -0.028 -0.007 -0.128 1.356 0.653 RESID 48 (N): -4.962 -0.682 -0.879 -0.597 0.103 -0.504 RESID 49 (R): -3.902 0.116 -1.752 -2.211 -0.229 -0.096 RESID 50 (W): -1.079 0.122 -1.088 0.042 0.730 -0.429 RESID 51 (F): 9.303 0.169 0.020 -2.156 -3.604 0.684 RESID 52 (I): 5.104 -0.212 -2.259 -1.215 3.351 -1.008 RESID 53 (E): -4.850 -0.530 ----- 1.093 1.510 -0.161 RESID 54 (P): ----- 0.309 -0.707 -0.484 -0.739 ----- RESID 55 (K): -5.695 0.582 -0.715 -3.018 2.004 -0.240 RESID 56 (G): -1.956 ----- -2.742 0.529 ----- 0.422 RESID 57 (D): 1.660 0.210 -1.709 -2.940 -0.820 -0.698 RESID 58 (L): 8.173 0.193 -2.098 -1.477 -2.252 0.592 RESID 59 (R): 4.554 -0.027 ----- 0.622 -0.152 0.592 RESID 60 (E): 1.108 -0.353 -0.149 2.191 1.053 0.341 RESID 61 (G): 2.089 ----- 0.462 0.924 ----- 0.339 RESID 62 (G): 0.519 ----- 2.079 -0.263 ----- 0.845 RESID 63 (N): 1.229 0.512 -2.357 0.736 -0.555 0.743 RESID 64 (F): -6.754 -0.375 -0.545 1.283 1.982 0.095 RESID 65 (A): -1.075 -0.164 0.785 0.570 0.650 0.382 RESID 66 (L): -0.343 -0.010 -2.157 -1.737 -0.330 -0.032 RESID 67 (Q): 5.707 -0.309 0.648 0.567 -1.136 -0.064 RESID 68 (G): 7.910 ----- 0.434 0.219 ----- 0.860 RESID 69 (N): 4.479 -0.132 0.138 -0.805 2.302 0.109 RESID 70 (A): 8.301 -0.085 0.092 1.065 -1.846 1.359 RESID 71 (S): -2.467 -0.288 -1.968 -0.170 1.538 0.044 RESID 72 (G): -7.415 ----- 0.220 1.276 ----- -0.264 RESID 73 (D): -0.389 0.661 0.317 0.818 0.186 0.520 RESID 74 (I): 0.555 0.155 -1.086 1.149 0.022 0.066 RESID 75 (L): 1.693 0.058 0.531 0.030 -0.503 0.460 RESID 76 (R): -2.504 -0.052 0.744 -0.358 0.377 -0.197 RESID 77 (C): 3.092 0.144 -2.725 -1.909 3.172 1.393 RESID 78 (E): 2.684 0.097 ----- -0.625 -0.253 0.380 RESID 79 (P): ----- -1.207 ----- -0.457 0.296 ----- RESID 80 (P): ----- -0.954 -4.907 2.124 -1.185 ----- RESID 81 (R): -4.183 0.407 0.293 -1.112 2.650 -0.116 RESID 82 (R): 5.983 0.010 -1.246 1.025 -0.426 -0.425 RESID 83 (L): 14.162 0.153 -0.999 -0.821 1.792 0.256 RESID 84 (T): 4.972 0.227 0.008 0.759 0.148 0.843 RESID 85 (I): -1.678 0.766 0.510 0.652 0.135 0.722 RESID 86 (S): 3.377 0.198 -1.844 0.194 -0.573 0.628 RESID 87 (W): -1.894 0.136 2.265 0.067 -0.706 -0.905 RESID 88 (V): 2.845 -0.049 0.843 0.560 -0.076 1.133 RESID 89 (Y): 1.666 -0.228 -1.655 -0.186 -0.328 1.296 RESID 90 (E): 3.055 0.126 -0.276 -0.491 0.190 -0.191 RESID 91 (G): 6.768 ----- -0.209 0.584 ----- 0.313 RESID 92 (K): -1.647 0.101 ----- -0.026 1.060 0.854 RESID 93 (P): ----- 0.229 -0.032 -1.929 -0.761 ----- RESID 94 (D): 7.289 0.084 2.924 1.815 -2.384 0.684 RESID 95 (S): 0.757 0.365 1.562 0.708 -1.926 0.776 RESID 96 (E): 1.875 0.260 -2.064 1.687 3.033 -0.055 RESID 97 (V): 1.655 0.171 -1.705 -0.758 -0.037 0.732 RESID 98 (E): 3.701 0.181 -2.667 0.126 1.049 0.518 RESID 99 (L): 5.711 0.135 0.679 -1.494 0.698 0.592 RESID 100 (R): -1.864 0.385 0.414 0.013 2.078 0.788 RESID 101 (L): -3.773 -0.062 1.109 -0.593 0.579 0.398 RESID 102 (S): -3.594 0.087 -0.012 -0.279 -0.158 0.390 RESID 103 (E): -2.560 -0.030 0.157 0.605 -0.175 0.542 RESID 104 (E): 2.274 -0.211 -0.388 -0.129 -0.514 -0.327 RESID 105 (G): 2.335 ----- 0.654 -0.228 ----- 0.155 RESID 106 (D): 1.668 -0.021 -0.596 1.118 -1.078 0.327 RESID 107 (G): 1.553 ----- 1.397 0.871 ----- 0.202 RESID 108 (T): 5.356 0.160 0.300 1.419 0.558 0.513 RESID 109 (L): 0.791 -0.132 -0.845 -0.041 -0.669 0.628 RESID 110 (L): 2.858 -0.284 -0.728 1.347 1.049 0.323 RESID 111 (E): -0.809 0.476 -1.649 -0.036 1.748 0.164 RESID 112 (L): -1.160 0.223 -1.127 -0.360 1.931 0.748 RESID 113 (E): -0.819 0.825 -0.430 -1.427 1.307 1.216 RESID 114 (H): 1.092 0.621 0.855 0.012 2.497 0.536 RESID 115 (A): -2.303 -0.279 -0.338 -0.254 1.367 1.028 RESID 116 (T): -2.767 0.082 -3.057 -0.765 -1.530 0.466 RESID 117 (T): 0.481 -0.032 -0.393 0.512 -0.263 -0.429 RESID 118 (S): -0.365 0.276 0.089 -0.390 -1.961 0.254 RESID 119 (E): 1.277 -0.012 0.448 0.173 0.051 -0.135 RESID 120 (Q): -2.324 0.102 0.093 -0.409 -0.426 0.085 RESID 121 (M): -1.569 0.307 -1.901 -1.321 -0.042 0.082 RESID 122 (L): -0.371 -0.151 -2.192 0.413 0.172 -0.360 RESID 123 (V): -3.867 -0.200 -1.417 -0.152 0.215 -0.439 RESID 124 (E): -2.929 -0.014 1.752 0.295 0.454 -0.737 RESID 125 (V): 0.093 0.080 0.180 -0.970 -0.421 0.495 RESID 126 (G): 3.275 ----- -0.370 0.806 ----- 0.008 RESID 127 (V): -2.871 -0.259 0.987 2.351 0.748 0.485 RESID 128 (G): -1.638 ----- 2.188 0.154 ----- 0.154 RESID 129 (W): 0.903 0.574 0.868 -0.130 0.687 1.087 RESID 130 (E): -0.936 -0.000 0.145 3.498 1.193 0.511 RESID 131 (M): -0.960 0.300 0.216 -0.920 -1.988 0.272 RESID 132 (A): -3.182 0.032 0.752 0.273 -0.574 -0.204 RESID 133 (L): -0.703 0.035 1.201 0.385 0.426 0.609 RESID 134 (D): 1.855 0.261 1.276 0.308 -0.998 0.106 RESID 135 (F): 1.147 0.166 0.052 0.677 0.693 -0.285 RESID 136 (L): 2.023 -0.810 0.263 0.764 -1.980 -0.235 RESID 137 (G): -2.154 ----- 0.088 0.507 ----- -0.046 RESID 138 (M): -2.098 -0.088 0.308 0.837 1.650 -0.209 RESID 139 (F): -1.080 -0.330 0.611 0.557 0.154 0.454 RESID 140 (I): 3.031 0.123 -0.012 -1.082 -0.475 0.393 RESID 141 (R): -1.991 0.193 -0.235 -0.388 0.418 -0.022 RESID 142 (G): 0.718 ----- 1.409 1.161 ----- -0.000 RESID 143 (D): -0.822 -0.214 -0.326 1.249 -0.790 0.298 RESID 144 (L): 2.578 0.543 ----- -2.976 1.228 -0.709 RESID 145 (P): ----- -0.060 1.036 -0.277 0.034 ----- RESID 146 (G): 1.186 ----- 0.102 0.305 ----- 0.440 RESID 147 (G): -0.608 ----- ----- 1.339 ----- -0.025 RESID 148 (P): ----- 0.097 0.451 -0.729 -0.045 ----- RESID 149 (V): 5.988 -0.104 ----- 1.337 -1.631 0.867 RESID 150 (P): ----- 0.321 0.003 -0.708 0.211 ----- RESID 151 (E): 1.617 -0.132 ----- 1.766 1.461 0.042 RESID 152 (D): -1.655 0.097 -0.911 -1.820 0.113 0.407 RESID 153 (A): 3.636 0.130 0.322 -0.083 0.401 -0.054 RESID 154 (A): 4.846 0.280 1.511 -0.672 1.107 0.508 RESID 155 (E): 4.381 0.195 1.004 0.080 0.159 -0.031 RESID 156 (E): -1.379 -0.050 0.397 -0.624 1.727 -0.395 RESID 157 (F): 1.017 0.045 0.825 0.374 -1.550 0.302 RESID 158 (E): 4.618 0.309 ----- -2.658 1.738 -0.506 RESID 159 (P): ----- 0.014 -0.063 -0.451 0.781 ----- RESID 160 (S): -2.788 -0.121 ----- 0.769 -0.291 0.326 RESID 161 (P): ----- 0.205 0.530 -0.106 -0.229 ----- RESID 162 (E): 0.401 0.027 -0.793 0.012 0.200 -0.094 RESID 163 (M): -0.279 -0.040 1.204 0.750 0.350 -0.221 RESID 164 (M): 0.548 0.288 0.255 -1.107 -0.339 -0.079 RESID 165 (R): 1.459 0.207 0.352 0.236 0.327 0.166 RESID 166 (I): 0.996 -0.027 0.141 -0.848 0.065 0.366 RESID 167 (S): 2.198 0.208 0.528 1.055 -0.159 0.250 RESID 168 (Q): 2.453 0.051 0.302 0.068 -0.863 0.224 RESID 169 (E): 1.206 0.118 1.102 -0.090 0.173 0.199 RESID 170 (R): 2.744 -0.260 -1.074 2.421 1.160 0.597 RESID 171 (G): 0.116 ----- 0.002 0.590 ----- 0.397 RESID 172 (E): -0.198 0.107 0.279 0.316 -0.312 -0.090 RESID 173 (A): 1.277 0.065 1.907 0.351 -1.097 0.253 RESID 174 (W): 0.036 0.153 0.363 0.396 1.305 -0.005 RESID 175 (A): -0.247 -0.341 0.607 0.882 -0.110 0.609 RESID 176 (A): -1.832 0.146 1.246 0.149 -0.576 0.225 RESID 177 (L): -0.757 0.174 -0.017 -0.074 0.674 -0.126 RESID 178 (V): 0.267 -0.057 0.835 0.805 0.334 0.791 RESID 179 (H): 0.152 0.149 -0.027 -0.818 -1.614 0.291 RESID 180 (S): 1.748 -0.122 0.024 1.457 -0.865 0.322 RESID 181 (G): 2.771 ----- -0.663 0.093 ----- -0.488 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 168 Average Difference: -0.408 +/- 3.315 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 199 Average Difference: -0.059 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 166 Average Difference: 0.107 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 180 Average Difference: -0.010 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 161 Average Difference: -0.271 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 168 Average Difference: -0.195 +/- 0.474 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 121.873 3.727 RESID 2 (A): HA 4.300 4.300 4.733 -0.433 RESID 2 (A): C 177.600 177.600 178.637 -1.037 RESID 2 (A): CA 52.600 52.600 52.335 0.265 RESID 2 (A): CB 19.200 19.200 20.514 -1.314 RESID 2 (A): H 8.380 8.380 8.349 0.031 RESID 3 (S): N 115.000 115.000 116.509 -1.509 RESID 3 (S): HA 4.390 4.390 4.713 -0.323 RESID 3 (S): C 175.100 175.100 175.086 0.014 RESID 3 (S): CA 58.500 58.500 57.663 0.837 RESID 3 (S): CB 63.800 63.800 62.602 1.198 RESID 3 (S): H 8.250 8.250 8.095 0.155 RESID 4 (G): N 110.700 110.700 112.241 -1.541 RESID 4 (G): C 174.000 174.000 173.718 0.282 RESID 4 (G): CA 45.400 45.400 45.848 -0.448 RESID 4 (G): H 8.390 8.390 8.531 -0.141 RESID 5 (Q): N 120.100 120.100 120.462 -0.362 RESID 5 (Q): HA 4.310 4.310 4.768 -0.458 RESID 5 (Q): C 175.500 175.500 174.101 1.399 RESID 5 (Q): CA 55.600 55.600 54.233 1.367 RESID 5 (Q): CB 29.700 29.700 32.249 -2.549 RESID 5 (Q): H 8.190 8.190 7.674 0.516 RESID 6 (A): N 126.000 126.000 120.904 5.096 RESID 6 (A): HA 4.360 4.360 4.705 -0.345 RESID 6 (A): C 177.300 177.300 175.630 1.670 RESID 6 (A): CA 52.300 52.300 52.299 0.001 RESID 6 (A): CB 19.200 19.200 19.278 -0.078 RESID 6 (A): H 8.400 8.400 8.453 -0.053 RESID 7 (T): N 119.200 119.200 115.453 3.747 RESID 7 (T): HA 4.370 4.370 4.553 -0.183 RESID 7 (T): C 173.600 173.600 174.165 -0.565 RESID 7 (T): CA 63.200 63.200 61.553 1.647 RESID 7 (T): CB 70.600 70.600 69.978 0.622 RESID 7 (T): H 8.180 8.180 7.959 0.221 RESID 8 (E): N 127.500 127.500 126.655 0.845 RESID 8 (E): HA 4.540 4.540 4.542 -0.002 RESID 8 (E): C 174.200 174.200 175.281 -1.081 RESID 8 (E): CA 55.100 55.100 55.229 -0.129 RESID 8 (E): CB 31.900 31.900 31.825 0.075 RESID 8 (E): H 8.810 8.810 8.512 0.298 RESID 9 (R): N 122.100 122.100 125.401 -3.301 RESID 9 (R): HA 5.060 5.060 4.281 0.779 RESID 9 (R): C 175.000 175.000 175.552 -0.552 RESID 9 (R): CA 54.800 54.800 56.466 -1.666 RESID 9 (R): CB 31.600 31.600 30.141 1.459 RESID 9 (R): H 8.070 8.070 8.647 -0.577 RESID 10 (A): N 126.300 126.300 124.634 1.666 RESID 10 (A): HA 4.640 4.640 4.526 0.114 RESID 10 (A): C 173.800 173.800 174.925 -1.125 RESID 10 (A): CA 51.100 51.100 51.584 -0.484 RESID 10 (A): CB 22.800 22.800 22.149 0.651 RESID 10 (A): H 9.390 9.390 8.315 1.075 RESID 11 (L): N 117.500 117.500 120.397 -2.897 RESID 11 (L): HA 5.790 5.790 5.660 0.130 RESID 11 (L): C 178.100 178.100 176.167 1.933 RESID 11 (L): CA 53.100 53.100 53.777 -0.677 RESID 11 (L): CB 45.400 45.400 46.818 -1.418 RESID 11 (L): H 8.280 8.280 8.407 -0.127 RESID 12 (G): N 113.400 113.400 109.370 4.030 RESID 12 (G): C 174.800 174.800 172.254 2.546 RESID 12 (G): CA 44.500 44.500 45.234 -0.735 RESID 12 (G): H 8.830 8.830 8.893 -0.063 RESID 13 (R): N 119.600 119.600 117.912 1.688 RESID 13 (R): HA 5.040 5.040 4.846 0.194 RESID 13 (R): C 174.900 174.900 174.207 0.693 RESID 13 (R): CA 55.800 55.800 54.679 1.121 RESID 13 (R): CB 33.600 33.600 32.653 0.947 RESID 13 (R): H 8.160 8.160 8.312 -0.152 RESID 14 (R): N 121.900 121.900 120.032 1.868 RESID 14 (R): HA 4.530 4.530 4.636 -0.106 RESID 14 (R): C 174.000 174.000 174.196 -0.196 RESID 14 (R): CA 55.200 55.200 55.443 -0.243 RESID 14 (R): CB 34.700 34.700 33.974 0.726 RESID 14 (R): H 8.780 8.780 8.920 -0.140 RESID 15 (T): N 121.700 121.700 119.896 1.804 RESID 15 (T): HA 4.420 4.420 5.216 -0.796 RESID 15 (T): C 173.700 173.700 173.993 -0.293 RESID 15 (T): CA 63.600 63.600 61.381 2.219 RESID 15 (T): CB 68.600 68.600 69.707 -1.107 RESID 15 (T): H 8.800 8.800 8.310 0.490 RESID 16 (I): N 124.200 124.200 122.141 2.059 RESID 16 (I): HA 4.940 4.940 4.863 0.077 RESID 16 (I): CA 59.300 59.300 57.097 2.203 RESID 16 (I): CB 38.200 38.200 39.023 -0.823 RESID 16 (I): H 8.420 8.420 8.493 -0.073 RESID 17 (P): HA 4.180 4.180 4.199 -0.019 RESID 17 (P): C 178.100 178.100 176.787 1.313 RESID 17 (P): CA 67.200 67.200 65.543 1.657 RESID 17 (P): CB 30.700 30.700 31.208 -0.508 RESID 18 (A): N 114.800 114.800 118.210 -3.410 RESID 18 (A): HA 4.270 4.270 4.322 -0.052 RESID 18 (A): C 177.000 177.000 177.845 -0.845 RESID 18 (A): CA 53.100 53.100 52.525 0.575 RESID 18 (A): CB 19.500 19.500 19.549 -0.049 RESID 18 (A): H 8.060 8.060 8.296 -0.236 RESID 19 (G): N 107.100 107.100 106.170 0.930 RESID 19 (G): C 171.900 171.900 172.240 -0.340 RESID 19 (G): CA 44.000 44.000 44.777 -0.777 RESID 19 (G): H 8.140 8.140 7.536 0.604 RESID 20 (E): N 120.000 120.000 122.538 -2.538 RESID 20 (E): HA 4.320 4.320 4.547 -0.227 RESID 20 (E): C 175.600 175.600 175.272 0.328 RESID 20 (E): CA 57.300 57.300 56.628 0.672 RESID 20 (E): CB 29.100 29.100 30.366 -1.266 RESID 20 (E): H 8.380 8.380 8.479 -0.099 RESID 21 (A): N 129.500 129.500 126.738 2.762 RESID 21 (A): HA 4.610 4.610 4.947 -0.337 RESID 21 (A): C 177.200 177.200 175.728 1.472 RESID 21 (A): CA 51.200 51.200 50.706 0.494 RESID 21 (A): CB 22.500 22.500 22.781 -0.281 RESID 21 (A): H 8.660 8.660 8.780 -0.120 RESID 22 (R): N 120.400 120.400 118.677 1.723 RESID 22 (R): HA 4.950 4.950 4.862 0.088 RESID 22 (R): C 173.400 173.400 175.361 -1.961 RESID 22 (R): CA 55.500 55.500 54.015 1.485 RESID 22 (R): CB 32.500 32.500 33.659 -1.159 RESID 22 (R): H 8.090 8.090 8.201 -0.111 RESID 23 (S): N 113.800 113.800 114.742 -0.942 RESID 23 (S): HA 5.560 5.560 5.506 0.054 RESID 23 (S): C 174.500 174.500 174.116 0.384 RESID 23 (S): CA 55.600 55.600 56.801 -1.201 RESID 23 (S): CB 67.300 67.300 65.947 1.353 RESID 23 (S): H 8.080 8.080 8.448 -0.368 RESID 24 (I): N 112.700 112.700 119.217 -6.517 RESID 24 (I): HA 4.950 4.950 4.830 0.120 RESID 24 (I): C 175.400 175.400 174.483 0.917 RESID 24 (I): CA 58.300 58.300 60.391 -2.091 RESID 24 (I): CB 39.900 39.900 38.837 1.063 RESID 24 (I): H 7.980 7.980 8.396 -0.416 RESID 25 (I): N 121.800 121.800 126.430 -4.630 RESID 25 (I): HA 4.960 4.960 5.238 -0.278 RESID 25 (I): C 174.800 174.800 175.144 -0.344 RESID 25 (I): CA 60.700 60.700 59.321 1.379 RESID 25 (I): CB 41.300 41.300 40.530 0.770 RESID 25 (I): H 8.960 8.960 8.494 0.466 RESID 26 (I): N 127.900 127.900 127.829 0.071 RESID 26 (I): HA 4.770 4.770 4.623 0.147 RESID 26 (I): C 175.000 175.000 174.943 0.057 RESID 26 (I): CA 59.900 59.900 60.424 -0.524 RESID 26 (I): CB 42.100 42.100 38.623 3.478 RESID 26 (I): H 9.210 9.210 8.380 0.830 RESID 27 (R): N 124.100 124.100 128.472 -4.372 RESID 27 (R): HA 5.850 5.850 5.122 0.728 RESID 27 (R): C 176.200 176.200 174.998 1.202 RESID 27 (R): CA 54.100 54.100 54.450 -0.351 RESID 27 (R): CB 32.900 32.900 31.055 1.845 RESID 27 (R): H 8.670 8.670 8.545 0.125 RESID 28 (Q): N 122.900 122.900 124.629 -1.729 RESID 28 (Q): HA 4.710 4.710 4.991 -0.281 RESID 28 (Q): C 173.200 173.200 174.598 -1.398 RESID 28 (Q): CA 54.400 54.400 54.446 -0.046 RESID 28 (Q): CB 35.200 35.200 31.174 4.026 RESID 28 (Q): H 9.310 9.310 7.944 1.366 RESID 29 (R): N 121.400 121.400 127.057 -5.657 RESID 29 (R): HA 5.260 5.260 4.450 0.810 RESID 29 (R): C 175.400 175.400 175.248 0.152 RESID 29 (R): CA 55.100 55.100 54.647 0.453 RESID 29 (R): CB 32.500 32.500 29.945 2.555 RESID 29 (R): H 8.510 8.510 7.894 0.616 RESID 30 (Y): N 120.000 120.000 125.769 -5.769 RESID 30 (Y): HA 4.600 4.600 4.457 0.143 RESID 30 (Y): C 175.600 175.600 175.750 -0.150 RESID 30 (Y): CA 56.900 56.900 56.170 0.730 RESID 30 (Y): CB 42.700 42.700 40.081 2.619 RESID 30 (Y): H 9.140 9.140 8.515 0.625 RESID 31 (D): N 126.400 126.400 120.351 6.049 RESID 31 (D): HA 4.880 4.880 4.825 0.055 RESID 31 (D): C 174.500 174.500 174.143 0.357 RESID 31 (D): CA 53.200 53.200 52.740 0.460 RESID 31 (D): CB 39.200 39.200 39.064 0.136 RESID 31 (D): H 9.140 9.140 8.580 0.560 RESID 32 (A): N 123.100 123.100 123.572 -0.472 RESID 32 (A): HA 4.690 4.690 4.621 0.069 RESID 32 (A): CA 50.100 50.100 50.429 -0.329 RESID 32 (A): CB 20.200 20.200 20.570 -0.370 RESID 32 (A): H 7.770 7.770 7.391 0.379 RESID 33 (P): HA 4.650 4.650 4.745 -0.095 RESID 33 (P): C 178.100 178.100 177.697 0.403 RESID 33 (P): CA 62.000 62.000 62.797 -0.797 RESID 33 (P): CB 33.000 33.000 33.012 -0.012 RESID 34 (V): N 123.500 123.500 122.750 0.750 RESID 34 (V): HA 3.960 3.960 3.600 0.360 RESID 34 (V): C 177.500 177.500 177.450 0.050 RESID 34 (V): CA 66.000 66.000 66.826 -0.826 RESID 34 (V): CB 32.000 32.000 31.370 0.630 RESID 34 (V): H 8.570 8.570 8.143 0.427 RESID 35 (D): N 116.200 116.200 118.824 -2.624 RESID 35 (D): HA 4.290 4.290 4.359 -0.069 RESID 35 (D): C 178.800 178.800 178.758 0.042 RESID 35 (D): CA 57.500 57.500 57.527 -0.027 RESID 35 (D): CB 40.400 40.400 40.213 0.187 RESID 35 (D): H 8.520 8.520 8.681 -0.161 RESID 36 (E): N 120.100 120.100 118.639 1.461 RESID 36 (E): HA 4.260 4.260 4.275 -0.015 RESID 36 (E): C 179.000 179.000 178.882 0.118 RESID 36 (E): CA 58.400 58.400 57.666 0.734 RESID 36 (E): CB 29.700 29.700 29.636 0.064 RESID 36 (E): H 7.360 7.360 7.643 -0.283 RESID 37 (V): N 121.800 121.800 120.908 0.892 RESID 37 (V): HA 3.370 3.370 3.589 -0.219 RESID 37 (V): C 177.100 177.100 177.531 -0.431 RESID 37 (V): CA 66.900 66.900 66.709 0.191 RESID 37 (V): CB 31.000 31.000 31.808 -0.808 RESID 37 (V): H 7.680 7.680 7.811 -0.131 RESID 38 (W): N 119.800 119.800 120.783 -0.983 RESID 38 (W): HA 3.990 3.990 4.359 -0.369 RESID 38 (W): C 180.700 180.700 177.981 2.719 RESID 38 (W): CA 60.900 60.900 60.203 0.697 RESID 38 (W): CB 29.300 29.300 29.722 -0.422 RESID 38 (W): H 9.160 9.160 8.790 0.370 RESID 39 (S): N 116.100 116.100 116.720 -0.620 RESID 39 (S): HA 4.010 4.010 4.190 -0.180 RESID 39 (S): C 175.700 175.700 176.513 -0.813 RESID 39 (S): CA 62.700 62.700 61.433 1.267 RESID 39 (S): CB 62.700 62.700 62.588 0.112 RESID 39 (S): H 8.230 8.230 7.764 0.466 RESID 40 (A): N 122.300 122.300 123.766 -1.466 RESID 40 (A): HA 4.020 4.020 4.372 -0.352 RESID 40 (A): C 176.700 176.700 180.227 -3.527 RESID 40 (A): CA 55.200 55.200 55.239 -0.039 RESID 40 (A): CB 18.800 18.800 18.291 0.509 RESID 40 (A): H 7.770 7.770 7.914 -0.144 RESID 41 (C): N 109.400 109.400 115.869 -6.469 RESID 41 (C): HA 4.510 4.510 4.405 0.105 RESID 41 (C): C 172.200 172.200 176.526 -4.326 RESID 41 (C): CA 61.100 61.100 62.332 -1.232 RESID 41 (C): CB 29.800 29.800 26.947 2.853 RESID 41 (C): H 7.080 7.080 8.189 -1.109 RESID 42 (T): N 100.100 100.100 110.523 -10.423 RESID 42 (T): HA 4.240 4.240 4.154 0.086 RESID 42 (T): C 173.500 173.500 174.810 -1.310 RESID 42 (T): CA 62.200 62.200 62.300 -0.100 RESID 42 (T): CB 71.800 71.800 69.725 2.075 RESID 42 (T): H 6.800 6.800 7.507 -0.707 RESID 43 (D): N 123.000 123.000 124.874 -1.874 RESID 43 (D): HA 5.080 5.080 4.973 0.107 RESID 43 (D): CA 50.600 50.600 52.593 -1.993 RESID 43 (D): CB 42.000 42.000 41.357 0.643 RESID 43 (D): H 8.040 8.040 7.945 0.095 RESID 44 (P): HA 3.960 3.960 4.185 -0.225 RESID 44 (P): C 176.300 176.300 178.206 -1.906 RESID 44 (P): CA 65.900 65.900 65.376 0.524 RESID 44 (P): CB 32.700 32.700 32.070 0.630 RESID 45 (N): N 112.700 112.700 117.875 -5.175 RESID 45 (N): HA 4.520 4.520 4.465 0.055 RESID 45 (N): C 175.900 175.900 177.438 -1.538 RESID 45 (N): CA 55.100 55.100 57.067 -1.967 RESID 45 (N): CB 38.900 38.900 37.913 0.987 RESID 45 (N): H 8.160 8.160 8.724 -0.564 RESID 46 (R): N 117.700 117.700 118.321 -0.621 RESID 46 (R): HA 4.250 4.250 4.372 -0.122 RESID 46 (R): C 177.100 177.100 177.606 -0.506 RESID 46 (R): CA 58.400 58.400 57.239 1.161 RESID 46 (R): CB 31.800 31.800 30.541 1.259 RESID 46 (R): H 7.940 7.940 7.880 0.060 RESID 47 (I): N 120.100 120.100 118.354 1.746 RESID 47 (I): HA 3.420 3.420 3.912 -0.492 RESID 47 (I): C 177.400 177.400 176.511 0.889 RESID 47 (I): CA 64.400 64.400 63.592 0.808 RESID 47 (I): CB 39.500 39.500 38.102 1.398 RESID 47 (I): H 8.610 8.610 7.987 0.623 RESID 48 (N): N 112.100 112.100 117.763 -5.663 RESID 48 (N): HA 3.780 3.780 4.655 -0.875 RESID 48 (N): C 175.300 175.300 176.266 -0.966 RESID 48 (N): CA 54.400 54.400 54.393 0.007 RESID 48 (N): CB 38.200 38.200 37.863 0.337 RESID 48 (N): H 7.440 7.440 7.806 -0.366 RESID 49 (R): N 115.600 115.600 118.155 -2.555 RESID 49 (R): HA 4.120 4.120 4.286 -0.166 RESID 49 (R): C 174.700 174.700 176.013 -1.313 RESID 49 (R): CA 55.900 55.900 56.726 -0.826 RESID 49 (R): CB 29.900 29.900 30.247 -0.347 RESID 49 (R): H 7.370 7.370 7.340 0.030 RESID 50 (W): N 112.500 112.500 114.259 -1.759 RESID 50 (W): HA 4.860 4.860 4.917 -0.057 RESID 50 (W): C 173.400 173.400 173.986 -0.586 RESID 50 (W): CA 55.800 55.800 56.623 -0.823 RESID 50 (W): CB 31.500 31.500 31.351 0.149 RESID 50 (W): H 6.860 6.860 7.539 -0.679 RESID 51 (F): N 126.400 126.400 119.351 7.049 RESID 51 (F): HA 4.690 4.690 4.797 -0.107 RESID 51 (F): C 173.000 173.000 173.383 -0.383 RESID 51 (F): CA 55.000 55.000 56.513 -1.513 RESID 51 (F): CB 37.600 37.600 41.651 -4.051 RESID 51 (F): H 7.830 7.830 7.765 0.065 RESID 52 (I): N 126.800 126.800 119.714 7.086 RESID 52 (I): HA 3.760 3.760 4.142 -0.382 RESID 52 (I): C 172.600 172.600 175.033 -2.433 RESID 52 (I): CA 59.900 59.900 59.729 0.171 RESID 52 (I): CB 41.600 41.600 40.312 1.288 RESID 52 (I): H 6.010 6.010 7.555 -1.545 RESID 53 (E): N 124.400 124.400 124.742 -0.342 RESID 53 (E): HA 3.850 3.850 4.342 -0.492 RESID 53 (E): CA 54.800 54.800 53.969 0.831 RESID 53 (E): CB 31.700 31.700 28.712 2.988 RESID 53 (E): H 8.280 8.280 8.162 0.118 RESID 54 (P): HA 4.920 4.920 4.611 0.309 RESID 54 (P): C 175.500 175.500 176.051 -0.551 RESID 54 (P): CA 62.000 62.000 62.412 -0.412 RESID 54 (P): CB 31.800 31.800 31.754 0.046 RESID 55 (K): N 120.200 120.200 125.982 -5.782 RESID 55 (K): HA 4.780 4.780 4.334 0.446 RESID 55 (K): C 176.000 176.000 176.147 -0.147 RESID 55 (K): CA 54.200 54.200 55.708 -1.508 RESID 55 (K): CB 35.300 35.300 31.160 4.140 RESID 55 (K): H 8.370 8.370 8.444 -0.074 RESID 56 (G): N 109.400 109.400 111.350 -1.950 RESID 56 (G): C 171.400 171.400 173.362 -1.962 RESID 56 (G): CA 45.400 45.400 45.681 -0.281 RESID 56 (G): H 8.640 8.640 7.612 1.028 RESID 57 (D): N 123.800 123.800 120.585 3.215 RESID 57 (D): HA 4.900 4.900 4.525 0.375 RESID 57 (D): C 175.600 175.600 177.210 -1.610 RESID 57 (D): CA 52.400 52.400 54.902 -2.502 RESID 57 (D): CB 40.700 40.700 41.458 -0.758 RESID 57 (D): H 7.790 7.790 8.474 -0.684 RESID 58 (L): N 122.800 122.800 117.576 5.224 RESID 58 (L): HA 4.270 4.270 3.994 0.276 RESID 58 (L): C 173.700 173.700 174.977 -1.277 RESID 58 (L): CA 54.500 54.500 55.647 -1.147 RESID 58 (L): CB 38.300 38.300 39.546 -1.246 RESID 58 (L): H 8.330 8.330 8.212 0.118 RESID 59 (R): N 121.800 121.800 115.013 6.787 RESID 59 (R): HA 4.710 4.710 4.670 0.040 RESID 59 (R): CA 54.100 54.100 54.105 -0.005 RESID 59 (R): CB 31.800 31.800 32.500 -0.700 RESID 59 (R): H 8.120 8.120 7.607 0.513 RESID 60 (E): N 122.800 122.800 123.067 -0.267 RESID 60 (E): HA 3.870 3.870 3.873 -0.003 RESID 60 (E): C 177.200 177.200 177.445 -0.245 RESID 60 (E): CA 60.000 60.000 58.239 1.761 RESID 60 (E): CB 30.200 30.200 29.571 0.629 RESID 60 (E): H 9.130 9.130 8.472 0.658 RESID 61 (G): N 117.100 117.100 115.164 1.936 RESID 61 (G): C 174.900 174.900 174.143 0.757 RESID 61 (G): CA 45.600 45.600 44.819 0.781 RESID 61 (G): H 8.710 8.710 8.649 0.061 RESID 62 (G): N 110.300 110.300 108.686 1.614 RESID 62 (G): C 174.200 174.200 172.534 1.666 RESID 62 (G): CA 43.400 43.400 43.401 -0.001 RESID 62 (G): H 8.760 8.760 8.169 0.591 RESID 63 (N): N 117.800 117.800 116.009 1.791 RESID 63 (N): HA 5.490 5.490 5.290 0.200 RESID 63 (N): C 171.400 171.400 173.852 -2.452 RESID 63 (N): CA 52.900 52.900 51.713 1.187 RESID 63 (N): CB 41.500 41.500 41.774 -0.274 RESID 63 (N): H 8.890 8.890 8.348 0.542 RESID 64 (F): N 113.500 113.500 112.322 1.178 RESID 64 (F): HA 5.500 5.500 4.927 0.573 RESID 64 (F): C 173.200 173.200 172.424 0.776 RESID 64 (F): CA 55.900 55.900 56.669 -0.769 RESID 64 (F): CB 44.600 44.600 41.984 2.616 RESID 64 (F): H 8.700 8.700 8.396 0.304 RESID 65 (A): N 122.200 122.200 124.966 -2.766 RESID 65 (A): HA 4.350 4.350 4.609 -0.259 RESID 65 (A): C 176.000 176.000 175.182 0.818 RESID 65 (A): CA 52.500 52.500 50.658 1.842 RESID 65 (A): CB 21.800 21.800 21.288 0.512 RESID 65 (A): H 8.690 8.690 8.419 0.271 RESID 66 (L): N 123.800 123.800 124.871 -1.071 RESID 66 (L): HA 4.520 4.520 4.580 -0.060 RESID 66 (L): C 175.800 175.800 177.937 -2.137 RESID 66 (L): CA 52.500 52.500 53.658 -1.158 RESID 66 (L): CB 42.400 42.400 42.513 -0.113 RESID 66 (L): H 8.350 8.350 7.981 0.369 RESID 67 (Q): N 127.400 127.400 122.893 4.507 RESID 67 (Q): HA 3.900 3.900 3.970 -0.070 RESID 67 (Q): C 176.600 176.600 177.154 -0.554 RESID 67 (Q): CA 57.800 57.800 58.214 -0.414 RESID 67 (Q): CB 28.000 28.000 28.517 -0.517 RESID 67 (Q): H 8.590 8.590 8.675 -0.085 RESID 68 (G): N 114.800 114.800 103.834 10.966 RESID 68 (G): C 173.700 173.700 174.064 -0.364 RESID 68 (G): CA 45.700 45.700 45.186 0.514 RESID 68 (G): H 8.920 8.920 8.136 0.784 RESID 69 (N): N 124.000 124.000 119.482 4.518 RESID 69 (N): HA 4.600 4.600 4.843 -0.243 RESID 69 (N): C 173.300 173.300 173.967 -0.667 RESID 69 (N): CA 52.900 52.900 54.214 -1.314 RESID 69 (N): CB 41.600 41.600 39.510 2.090 RESID 69 (N): H 8.360 8.360 8.135 0.225 RESID 70 (A): N 127.200 127.200 118.614 8.586 RESID 70 (A): HA 4.170 4.170 4.452 -0.282 RESID 70 (A): C 174.500 174.500 175.127 -0.627 RESID 70 (A): CA 52.500 52.500 51.050 1.450 RESID 70 (A): CB 18.600 18.600 21.224 -2.624 RESID 70 (A): H 8.930 8.930 7.704 1.226 RESID 71 (S): N 111.000 111.000 114.412 -3.412 RESID 71 (S): HA 4.170 4.170 5.037 -0.867 RESID 71 (S): C 170.900 170.900 173.459 -2.559 RESID 71 (S): CA 56.300 56.300 56.522 -0.222 RESID 71 (S): CB 66.600 66.600 66.606 -0.006 RESID 71 (S): H 7.980 7.980 7.926 0.054 RESID 72 (G): N 102.700 102.700 108.666 -5.966 RESID 72 (G): C 171.700 171.700 171.556 0.144 RESID 72 (G): CA 46.200 46.200 45.341 0.859 RESID 72 (G): H 6.940 6.940 7.829 -0.889 RESID 73 (D): N 117.900 117.900 118.579 -0.679 RESID 73 (D): HA 5.430 5.430 5.369 0.061 RESID 73 (D): C 176.100 176.100 175.096 1.004 RESID 73 (D): CA 52.700 52.700 53.122 -0.422 RESID 73 (D): CB 43.600 43.600 45.827 -2.227 RESID 73 (D): H 8.770 8.770 8.074 0.696 RESID 74 (I): N 120.200 120.200 120.054 0.146 RESID 74 (I): HA 4.530 4.530 4.544 -0.014 RESID 74 (I): C 175.600 175.600 176.689 -1.089 RESID 74 (I): CA 61.700 61.700 60.239 1.461 RESID 74 (I): CB 36.700 36.700 37.833 -1.133 RESID 74 (I): H 8.060 8.060 8.719 -0.659 RESID 75 (L): N 130.400 130.400 129.678 0.722 RESID 75 (L): HA 4.330 4.330 4.300 0.030 RESID 75 (L): C 178.100 178.100 176.933 1.167 RESID 75 (L): CA 57.000 57.000 56.847 0.153 RESID 75 (L): CB 42.000 42.000 42.451 -0.451 RESID 75 (L): H 8.710 8.710 8.639 0.071 RESID 76 (R): N 115.700 115.700 113.688 2.012 RESID 76 (R): HA 4.840 4.840 4.635 0.205 RESID 76 (R): C 174.900 174.900 173.674 1.226 RESID 76 (R): CA 54.700 54.700 55.275 -0.575 RESID 76 (R): CB 33.900 33.900 32.003 1.897 RESID 76 (R): H 8.130 8.130 7.835 0.295 RESID 77 (C): N 127.100 127.100 120.164 6.936 RESID 77 (C): HA 5.130 5.130 5.062 0.068 RESID 77 (C): C 171.700 171.700 174.024 -2.324 RESID 77 (C): CA 54.600 54.600 57.694 -3.095 RESID 77 (C): CB 33.000 33.000 30.458 2.542 RESID 77 (C): H 10.630 10.630 9.058 1.572 RESID 78 (E): N 128.200 128.200 125.565 2.635 RESID 78 (E): HA 4.950 4.950 4.791 0.159 RESID 78 (E): CA 52.100 52.100 53.491 -1.391 RESID 78 (E): CB 30.500 30.500 30.833 -0.333 RESID 78 (E): H 9.460 9.460 8.792 0.668 RESID 79 (P): HA 2.780 2.780 3.938 -1.158 RESID 79 (P): CA 60.500 60.500 61.463 -0.963 RESID 79 (P): CB 31.600 31.600 31.582 0.017 RESID 80 (P): HA 2.250 2.250 2.963 -0.713 RESID 80 (P): C 171.400 171.400 175.714 -4.314 RESID 80 (P): CA 63.700 63.700 61.349 2.350 RESID 80 (P): CB 30.500 30.500 32.222 -1.722 RESID 81 (R): N 113.700 113.700 119.903 -6.203 RESID 81 (R): HA 4.700 4.700 3.983 0.717 RESID 81 (R): C 176.500 176.500 175.177 1.323 RESID 81 (R): CA 57.400 57.400 57.268 0.132 RESID 81 (R): CB 34.200 34.200 31.463 2.736 RESID 81 (R): H 7.640 7.640 7.552 0.088 RESID 82 (R): N 121.000 121.000 112.924 8.076 RESID 82 (R): HA 5.700 5.700 5.428 0.272 RESID 82 (R): C 172.700 172.700 173.862 -1.162 RESID 82 (R): CA 55.900 55.900 54.640 1.260 RESID 82 (R): CB 34.100 34.100 34.150 -0.050 RESID 82 (R): H 7.710 7.710 7.953 -0.243 RESID 83 (L): N 130.800 130.800 121.191 9.609 RESID 83 (L): HA 5.250 5.250 4.980 0.270 RESID 83 (L): C 174.000 174.000 174.796 -0.796 RESID 83 (L): CA 53.700 53.700 54.312 -0.612 RESID 83 (L): CB 47.100 47.100 47.022 0.078 RESID 83 (L): H 9.080 9.080 8.882 0.198 RESID 84 (T): N 124.200 124.200 122.302 1.898 RESID 84 (T): HA 5.340 5.340 5.152 0.188 RESID 84 (T): C 174.100 174.100 173.473 0.627 RESID 84 (T): CA 62.700 62.700 62.198 0.502 RESID 84 (T): CB 69.600 69.600 70.358 -0.758 RESID 84 (T): H 9.310 9.310 8.813 0.497 RESID 85 (I): N 121.600 121.600 123.008 -1.408 RESID 85 (I): HA 5.630 5.630 5.065 0.565 RESID 85 (I): C 175.000 175.000 173.620 1.380 RESID 85 (I): CA 59.300 59.300 59.065 0.235 RESID 85 (I): CB 40.900 40.900 42.361 -1.461 RESID 85 (I): H 9.700 9.700 9.189 0.511 RESID 86 (S): N 117.900 117.900 118.675 -0.775 RESID 86 (S): HA 5.270 5.270 5.501 -0.231 RESID 86 (S): C 172.200 172.200 173.855 -1.655 RESID 86 (S): CA 57.600 57.600 56.909 0.691 RESID 86 (S): CB 65.700 65.700 65.150 0.550 RESID 86 (S): H 9.290 9.290 8.652 0.638 RESID 87 (W): N 120.000 120.000 128.782 -8.782 RESID 87 (W): HA 5.130 5.130 5.123 0.007 RESID 87 (W): C 175.500 175.500 173.528 1.972 RESID 87 (W): CA 57.900 57.900 56.478 1.422 RESID 87 (W): CB 31.500 31.500 32.174 -0.674 RESID 87 (W): H 7.790 7.790 8.919 -1.129 RESID 88 (V): N 132.200 132.200 129.966 2.234 RESID 88 (V): HA 4.460 4.460 4.285 0.175 RESID 88 (V): C 175.100 175.100 174.095 1.005 RESID 88 (V): CA 62.000 62.000 61.481 0.519 RESID 88 (V): CB 32.500 32.500 30.859 1.641 RESID 88 (V): H 9.620 9.620 8.234 1.386 RESID 89 (Y): N 130.300 130.300 128.837 1.463 RESID 89 (Y): HA 4.440 4.440 4.621 -0.181 RESID 89 (Y): C 173.900 173.900 175.120 -1.220 RESID 89 (Y): CA 56.800 56.800 56.332 0.468 RESID 89 (Y): CB 42.100 42.100 41.605 0.495 RESID 89 (Y): H 9.670 9.670 8.271 1.399 RESID 90 (E): N 127.100 127.100 124.368 2.732 RESID 90 (E): HA 3.940 3.940 4.052 -0.112 RESID 90 (E): C 176.700 176.700 176.905 -0.205 RESID 90 (E): CA 58.300 58.300 57.288 1.012 RESID 90 (E): CB 29.200 29.200 28.546 0.655 RESID 90 (E): H 8.080 8.080 8.275 -0.195 RESID 91 (G): N 113.100 113.100 112.423 0.677 RESID 91 (G): C 173.900 173.900 174.185 -0.285 RESID 91 (G): CA 45.200 45.200 45.316 -0.116 RESID 91 (G): H 8.850 8.850 8.597 0.253 RESID 92 (K): N 120.100 120.100 120.880 -0.780 RESID 92 (K): HA 4.990 4.990 4.924 0.066 RESID 92 (K): CA 52.500 52.500 52.798 -0.298 RESID 92 (K): CB 33.200 33.200 33.539 -0.339 RESID 92 (K): H 8.270 8.270 7.720 0.550 RESID 93 (P): HA 4.620 4.620 4.516 0.104 RESID 93 (P): C 176.700 176.700 176.501 0.199 RESID 93 (P): CA 62.400 62.400 62.711 -0.311 RESID 93 (P): CB 31.400 31.400 32.166 -0.766 RESID 94 (D): N 124.500 124.500 121.846 2.654 RESID 94 (D): HA 4.860 4.860 4.655 0.205 RESID 94 (D): C 177.100 177.100 176.261 0.839 RESID 94 (D): CA 55.900 55.900 54.175 1.725 RESID 94 (D): CB 40.500 40.500 40.177 0.323 RESID 94 (D): H 8.850 8.850 8.643 0.207 RESID 95 (S): N 118.600 118.600 120.253 -1.653 RESID 95 (S): HA 5.280 5.280 4.499 0.781 RESID 95 (S): C 173.700 173.700 173.765 -0.065 RESID 95 (S): CA 57.900 57.900 58.617 -0.717 RESID 95 (S): CB 65.600 65.600 64.415 1.185 RESID 95 (S): H 9.260 9.260 8.474 0.786 RESID 96 (E): N 124.100 124.100 125.701 -1.601 RESID 96 (E): HA 5.180 5.180 4.618 0.562 RESID 96 (E): C 172.400 172.400 175.234 -2.834 RESID 96 (E): CA 57.200 57.200 55.436 1.764 RESID 96 (E): CB 36.100 36.100 30.838 5.262 RESID 96 (E): H 8.620 8.620 8.582 0.038 RESID 97 (V): N 128.100 128.100 127.824 0.276 RESID 97 (V): HA 4.770 4.770 4.858 -0.088 RESID 97 (V): C 173.100 173.100 174.988 -1.888 RESID 97 (V): CA 60.100 60.100 60.936 -0.836 RESID 97 (V): CB 34.200 34.200 34.198 0.002 RESID 97 (V): H 9.180 9.180 8.919 0.261 RESID 98 (E): N 126.200 126.200 123.878 2.322 RESID 98 (E): HA 5.580 5.580 5.094 0.486 RESID 98 (E): C 172.100 172.100 174.277 -2.177 RESID 98 (E): CA 54.200 54.200 54.460 -0.260 RESID 98 (E): CB 35.200 35.200 34.378 0.822 RESID 98 (E): H 9.300 9.300 8.953 0.347 RESID 99 (L): N 128.600 128.600 124.523 4.077 RESID 99 (L): HA 5.080 5.080 4.653 0.427 RESID 99 (L): C 175.100 175.100 174.700 0.400 RESID 99 (L): CA 52.700 52.700 54.039 -1.339 RESID 99 (L): CB 46.400 46.400 44.488 1.912 RESID 99 (L): H 9.330 9.330 8.692 0.638 RESID 100 (R): N 124.700 124.700 126.024 -1.324 RESID 100 (R): HA 5.390 5.390 4.881 0.509 RESID 100 (R): C 175.400 175.400 174.946 0.454 RESID 100 (R): CA 54.600 54.600 54.412 0.188 RESID 100 (R): CB 34.100 34.100 32.832 1.268 RESID 100 (R): H 9.430 9.430 9.061 0.369 RESID 101 (L): N 122.900 122.900 123.043 -0.143 RESID 101 (L): HA 5.620 5.620 5.385 0.235 RESID 101 (L): C 177.100 177.100 175.326 1.774 RESID 101 (L): CA 53.000 53.000 53.708 -0.708 RESID 101 (L): CB 44.900 44.900 46.187 -1.287 RESID 101 (L): H 9.120 9.120 8.660 0.460 RESID 102 (S): N 113.800 113.800 116.785 -2.985 RESID 102 (S): HA 4.690 4.690 4.696 -0.006 RESID 102 (S): C 172.700 172.700 172.677 0.023 RESID 102 (S): CA 57.000 57.000 56.755 0.245 RESID 102 (S): CB 65.700 65.700 65.306 0.394 RESID 102 (S): H 8.770 8.770 8.368 0.402 RESID 103 (E): N 123.400 123.400 127.257 -3.857 RESID 103 (E): HA 4.440 4.440 4.466 -0.026 RESID 103 (E): C 176.600 176.600 175.893 0.707 RESID 103 (E): CA 57.500 57.500 56.046 1.454 RESID 103 (E): CB 30.200 30.200 29.847 0.353 RESID 103 (E): H 9.200 9.200 8.823 0.377 RESID 104 (E): N 126.500 126.500 128.231 -1.731 RESID 104 (E): HA 4.450 4.450 4.493 -0.043 RESID 104 (E): C 175.600 175.600 176.096 -0.496 RESID 104 (E): CA 55.700 55.700 55.215 0.485 RESID 104 (E): CB 31.300 31.300 30.539 0.761 RESID 104 (E): H 8.110 8.110 8.192 -0.082 RESID 105 (G): N 118.000 118.000 116.941 1.059 RESID 105 (G): C 174.700 174.700 173.999 0.701 RESID 105 (G): CA 47.100 47.100 45.989 1.111 RESID 105 (G): H 9.030 9.030 8.660 0.370 RESID 106 (D): N 126.200 126.200 126.316 -0.116 RESID 106 (D): HA 4.750 4.750 4.752 -0.002 RESID 106 (D): C 175.600 175.600 175.533 0.067 RESID 106 (D): CA 54.300 54.300 53.709 0.591 RESID 106 (D): CB 40.800 40.800 40.686 0.114 RESID 106 (D): H 8.800 8.800 8.547 0.253 RESID 107 (G): N 109.500 109.500 106.122 3.378 RESID 107 (G): C 174.400 174.400 172.661 1.739 RESID 107 (G): CA 44.800 44.800 45.212 -0.412 RESID 107 (G): H 8.040 8.040 7.208 0.832 RESID 108 (T): N 120.400 120.400 115.685 4.715 RESID 108 (T): HA 4.970 4.970 5.156 -0.186 RESID 108 (T): C 173.000 173.000 172.808 0.192 RESID 108 (T): CA 63.500 63.500 61.890 1.610 RESID 108 (T): CB 73.000 73.000 72.129 0.871 RESID 108 (T): H 9.010 9.010 8.369 0.641 RESID 109 (L): N 129.000 129.000 129.715 -0.715 RESID 109 (L): HA 4.790 4.790 4.372 0.418 RESID 109 (L): C 173.500 173.500 174.639 -1.139 RESID 109 (L): CA 54.300 54.300 54.059 0.240 RESID 109 (L): CB 42.900 42.900 42.943 -0.043 RESID 109 (L): H 9.410 9.410 8.686 0.724 RESID 110 (L): N 132.200 132.200 128.562 3.638 RESID 110 (L): HA 4.820 4.820 4.835 -0.015 RESID 110 (L): C 174.100 174.100 175.007 -0.907 RESID 110 (L): CA 54.900 54.900 54.339 0.561 RESID 110 (L): CB 45.300 45.300 42.978 2.322 RESID 110 (L): H 9.430 9.430 8.532 0.898 RESID 111 (E): N 125.800 125.800 128.260 -2.460 RESID 111 (E): HA 5.530 5.530 4.834 0.696 RESID 111 (E): C 173.500 173.500 173.932 -0.432 RESID 111 (E): CA 54.500 54.500 54.915 -0.415 RESID 111 (E): CB 33.100 33.100 32.783 0.317 RESID 111 (E): H 8.970 8.970 8.740 0.230 RESID 112 (L): N 127.300 127.300 128.917 -1.617 RESID 112 (L): HA 5.030 5.030 4.894 0.136 RESID 112 (L): C 173.700 173.700 174.181 -0.481 RESID 112 (L): CA 53.200 53.200 53.709 -0.509 RESID 112 (L): CB 45.400 45.400 45.278 0.122 RESID 112 (L): H 8.950 8.950 8.738 0.212 RESID 113 (E): N 127.900 127.900 127.982 -0.082 RESID 113 (E): HA 5.750 5.750 5.127 0.623 RESID 113 (E): C 174.200 174.200 174.584 -0.384 RESID 113 (E): CA 52.900 52.900 54.475 -1.575 RESID 113 (E): CB 33.300 33.300 32.066 1.234 RESID 113 (E): H 9.350 9.350 8.860 0.490 RESID 114 (H): N 128.200 128.200 127.138 1.062 RESID 114 (H): HA 5.240 5.240 4.571 0.669 RESID 114 (H): C 173.900 173.900 172.914 0.986 RESID 114 (H): CA 54.300 54.300 54.628 -0.328 RESID 114 (H): CB 34.600 34.600 31.718 2.882 RESID 114 (H): H 8.770 8.770 8.195 0.575 RESID 115 (A): N 128.600 128.600 131.320 -2.720 RESID 115 (A): HA 5.150 5.150 5.454 -0.304 RESID 115 (A): C 175.400 175.400 175.745 -0.345 RESID 115 (A): CA 50.100 50.100 50.321 -0.221 RESID 115 (A): CB 22.500 22.500 20.823 1.677 RESID 115 (A): H 9.360 9.360 8.437 0.923 RESID 116 (T): N 115.800 115.800 117.869 -2.069 RESID 116 (T): HA 4.960 4.960 4.843 0.117 RESID 116 (T): C 172.200 172.200 175.099 -2.899 RESID 116 (T): CA 58.800 58.800 59.808 -1.008 RESID 116 (T): CB 69.200 69.200 71.797 -2.597 RESID 116 (T): H 8.760 8.760 8.028 0.732 RESID 117 (T): N 116.000 116.000 120.501 -4.501 RESID 117 (T): HA 4.390 4.390 4.476 -0.086 RESID 117 (T): C 174.400 174.400 173.369 1.031 RESID 117 (T): CA 62.900 62.900 62.936 -0.036 RESID 117 (T): CB 68.800 68.800 69.123 -0.323 RESID 117 (T): H 8.460 8.460 8.649 -0.189 RESID 118 (S): N 116.400 116.400 116.067 0.333 RESID 118 (S): HA 4.890 4.890 4.738 0.152 RESID 118 (S): C 174.700 174.700 174.322 0.378 RESID 118 (S): CA 55.400 55.400 57.234 -1.834 RESID 118 (S): CB 63.000 63.000 65.513 -2.513 RESID 118 (S): H 7.730 7.730 7.746 -0.016 RESID 119 (E): N 130.300 130.300 125.837 4.463 RESID 119 (E): HA 3.940 3.940 4.029 -0.089 RESID 119 (E): C 178.400 178.400 178.219 0.181 RESID 119 (E): CA 59.900 59.900 59.983 -0.083 RESID 119 (E): CB 29.700 29.700 29.203 0.497 RESID 119 (E): H 9.000 9.000 9.125 -0.125 RESID 120 (Q): N 117.300 117.300 119.610 -2.310 RESID 120 (Q): HA 4.120 4.120 4.118 0.002 RESID 120 (Q): C 177.900 177.900 178.462 -0.562 RESID 120 (Q): CA 58.400 58.400 58.665 -0.265 RESID 120 (Q): CB 28.000 28.000 28.190 -0.190 RESID 120 (Q): H 8.410 8.410 8.659 -0.249 RESID 121 (M): N 118.300 118.300 119.360 -1.060 RESID 121 (M): HA 4.240 4.240 4.313 -0.073 RESID 121 (M): C 176.400 176.400 177.759 -1.359 RESID 121 (M): CA 57.300 57.300 58.318 -1.018 RESID 121 (M): CB 32.400 32.400 32.472 -0.072 RESID 121 (M): H 7.640 7.640 8.208 -0.568 RESID 122 (L): N 118.700 118.700 120.302 -1.602 RESID 122 (L): HA 3.630 3.630 3.796 -0.166 RESID 122 (L): C 177.100 177.100 179.382 -2.282 RESID 122 (L): CA 58.300 58.300 57.774 0.526 RESID 122 (L): CB 41.900 41.900 41.713 0.187 RESID 122 (L): H 7.470 7.470 7.759 -0.289 RESID 123 (V): N 114.600 114.600 118.373 -3.773 RESID 123 (V): HA 3.360 3.360 3.550 -0.190 RESID 123 (V): C 176.700 176.700 177.803 -1.103 RESID 123 (V): CA 66.600 66.600 66.611 -0.011 RESID 123 (V): CB 31.800 31.800 31.564 0.235 RESID 123 (V): H 7.040 7.040 7.994 -0.954 RESID 124 (E): N 116.700 116.700 120.862 -4.162 RESID 124 (E): HA 3.900 3.900 3.876 0.024 RESID 124 (E): C 180.700 180.700 178.718 1.982 RESID 124 (E): CA 59.300 59.300 59.706 -0.406 RESID 124 (E): CB 29.900 29.900 29.725 0.175 RESID 124 (E): H 7.200 7.200 7.654 -0.454 RESID 125 (V): N 114.700 114.700 115.114 -0.414 RESID 125 (V): HA 3.930 3.930 3.717 0.213 RESID 125 (V): C 177.900 177.900 177.851 0.049 RESID 125 (V): CA 63.800 63.800 64.590 -0.790 RESID 125 (V): CB 30.400 30.400 30.080 0.320 RESID 125 (V): H 8.620 8.620 8.294 0.326 RESID 126 (G): N 112.200 112.200 109.291 2.909 RESID 126 (G): C 174.800 174.800 175.699 -0.899 RESID 126 (G): CA 47.200 47.200 46.776 0.424 RESID 126 (G): H 7.750 7.750 7.658 0.092 RESID 127 (V): N 119.100 119.100 122.338 -3.238 RESID 127 (V): HA 3.510 3.510 3.888 -0.378 RESID 127 (V): C 179.100 179.100 177.931 1.169 RESID 127 (V): CA 67.400 67.400 66.139 1.261 RESID 127 (V): CB 32.500 32.500 31.614 0.886 RESID 127 (V): H 7.680 7.680 7.344 0.336 RESID 128 (G): N 106.300 106.300 107.177 -0.877 RESID 128 (G): C 177.900 177.900 175.657 2.243 RESID 128 (G): CA 47.300 47.300 47.050 0.250 RESID 128 (G): H 8.210 8.210 8.003 0.207 RESID 129 (W): N 122.500 122.500 120.937 1.563 RESID 129 (W): HA 4.890 4.890 4.465 0.425 RESID 129 (W): C 179.100 179.100 177.982 1.118 RESID 129 (W): CA 59.800 59.800 58.830 0.970 RESID 129 (W): CB 30.100 30.100 29.819 0.281 RESID 129 (W): H 8.880 8.880 7.787 1.093 RESID 130 (E): N 119.000 119.000 120.154 -1.154 RESID 130 (E): HA 4.020 4.020 4.070 -0.050 RESID 130 (E): C 179.300 179.300 179.041 0.259 RESID 130 (E): CA 62.900 62.900 59.115 3.785 RESID 130 (E): CB 30.600 30.600 29.374 1.226 RESID 130 (E): H 8.210 8.210 7.736 0.474 RESID 131 (M): N 117.100 117.100 118.896 -1.796 RESID 131 (M): HA 4.330 4.330 4.148 0.182 RESID 131 (M): C 178.500 178.500 177.834 0.666 RESID 131 (M): CA 57.700 57.700 59.264 -1.564 RESID 131 (M): CB 30.600 30.600 32.623 -2.023 RESID 131 (M): H 8.210 8.210 8.079 0.131 RESID 132 (A): N 121.400 121.400 122.553 -1.153 RESID 132 (A): HA 4.720 4.720 4.660 0.060 RESID 132 (A): C 180.900 180.900 180.278 0.622 RESID 132 (A): CA 55.700 55.700 55.152 0.548 RESID 132 (A): CB 18.200 18.200 18.646 -0.446 RESID 132 (A): H 7.910 7.910 7.829 0.081 RESID 133 (L): N 117.200 117.200 116.505 0.695 RESID 133 (L): HA 4.150 4.150 4.249 -0.099 RESID 133 (L): C 180.300 180.300 179.128 1.172 RESID 133 (L): CA 57.300 57.300 56.736 0.564 RESID 133 (L): CB 40.600 40.600 40.680 -0.080 RESID 133 (L): H 9.190 9.190 8.558 0.632 RESID 134 (D): N 122.600 122.600 122.232 0.368 RESID 134 (D): HA 4.580 4.580 4.315 0.265 RESID 134 (D): C 179.900 179.900 178.202 1.698 RESID 134 (D): CA 57.800 57.800 57.811 -0.011 RESID 134 (D): CB 39.800 39.800 40.743 -0.944 RESID 134 (D): H 7.930 7.930 7.949 -0.019 RESID 135 (F): N 119.300 119.300 117.148 2.152 RESID 135 (F): HA 4.580 4.580 4.444 0.136 RESID 135 (F): C 178.000 178.000 177.990 0.010 RESID 135 (F): CA 61.700 61.700 60.730 0.970 RESID 135 (F): CB 39.400 39.400 38.897 0.503 RESID 135 (F): H 7.690 7.690 7.702 -0.012 RESID 136 (L): N 124.400 124.400 122.537 1.863 RESID 136 (L): HA 3.200 3.200 4.008 -0.808 RESID 136 (L): C 178.800 178.800 178.214 0.586 RESID 136 (L): CA 58.400 58.400 57.095 1.305 RESID 136 (L): CB 38.800 38.800 40.810 -2.010 RESID 136 (L): H 7.930 7.930 8.321 -0.391 RESID 137 (G): N 104.200 104.200 106.900 -2.700 RESID 137 (G): C 176.100 176.100 176.031 0.069 RESID 137 (G): CA 47.900 47.900 47.469 0.431 RESID 137 (G): H 8.340 8.340 8.197 0.143 RESID 138 (M): N 119.300 119.300 120.282 -0.982 RESID 138 (M): HA 4.090 4.090 4.270 -0.180 RESID 138 (M): C 177.700 177.700 178.380 -0.680 RESID 138 (M): CA 59.400 59.400 58.711 0.689 RESID 138 (M): CB 34.500 34.500 32.976 1.524 RESID 138 (M): H 7.550 7.550 7.942 -0.392 RESID 139 (F): N 120.400 120.400 120.960 -0.560 RESID 139 (F): HA 4.380 4.380 4.259 0.121 RESID 139 (F): C 179.100 179.100 176.602 2.498 RESID 139 (F): CA 60.800 60.800 60.709 0.091 RESID 139 (F): CB 39.200 39.200 38.989 0.211 RESID 139 (F): H 8.600 8.600 7.779 0.821 RESID 140 (I): N 121.300 121.300 118.356 2.944 RESID 140 (I): HA 3.420 3.420 3.570 -0.150 RESID 140 (I): C 177.500 177.500 176.408 1.092 RESID 140 (I): CA 63.100 63.100 63.793 -0.693 RESID 140 (I): CB 37.100 37.100 38.360 -1.260 RESID 140 (I): H 8.780 8.780 7.721 1.059 RESID 141 (R): N 116.500 116.500 119.556 -3.056 RESID 141 (R): HA 4.220 4.220 4.474 -0.254 RESID 141 (R): C 176.700 176.700 174.584 2.116 RESID 141 (R): CA 57.500 57.500 55.139 2.361 RESID 141 (R): CB 31.500 31.500 30.691 0.809 RESID 141 (R): H 7.730 7.730 8.049 -0.319 RESID 142 (G): N 106.800 106.800 108.463 -1.663 RESID 142 (G): C 174.900 174.900 173.527 1.373 RESID 142 (G): CA 45.700 45.700 45.142 0.558 RESID 142 (G): H 7.570 7.570 8.452 -0.882 RESID 143 (D): N 119.400 119.400 119.416 -0.016 RESID 143 (D): HA 4.780 4.780 4.317 0.463 RESID 143 (D): C 175.400 175.400 175.703 -0.303 RESID 143 (D): CA 54.200 54.200 55.021 -0.821 RESID 143 (D): CB 42.100 42.100 39.117 2.983 RESID 143 (D): H 8.290 8.290 8.013 0.277 RESID 144 (L): N 121.300 121.300 122.964 -1.664 RESID 144 (L): HA 4.810 4.810 4.485 0.325 RESID 144 (L): CA 52.800 52.800 59.551 -6.751 RESID 144 (L): CB 42.500 42.500 40.340 2.160 RESID 144 (L): H 8.010 8.010 8.182 -0.172 RESID 145 (P): HA 4.480 4.480 4.422 0.058 RESID 145 (P): C 177.600 177.600 177.827 -0.227 RESID 145 (P): CA 63.500 63.500 64.372 -0.872 RESID 145 (P): CB 32.200 32.200 30.952 1.248 RESID 146 (G): N 108.900 108.900 107.632 1.268 RESID 146 (G): C 174.300 174.300 174.548 -0.248 RESID 146 (G): CA 45.100 45.100 45.208 -0.108 RESID 146 (G): H 8.530 8.530 7.703 0.827 RESID 147 (G): N 108.800 108.800 107.822 0.978 RESID 147 (G): CA 44.500 44.500 44.781 -0.281 RESID 147 (G): H 8.080 8.080 7.523 0.557 RESID 148 (P): HA 4.440 4.440 4.562 -0.122 RESID 148 (P): C 176.800 176.800 176.174 0.626 RESID 148 (P): CA 63.000 63.000 63.696 -0.696 RESID 148 (P): CB 32.100 32.100 32.454 -0.354 RESID 149 (V): N 121.400 121.400 113.111 8.289 RESID 149 (V): HA 4.390 4.390 4.721 -0.331 RESID 149 (V): CA 59.800 59.800 58.508 1.292 RESID 149 (V): CB 32.600 32.600 33.417 -0.817 RESID 149 (V): H 8.220 8.220 7.264 0.956 RESID 150 (P): HA 4.380 4.380 4.595 -0.215 RESID 150 (P): C 177.200 177.200 176.716 0.484 RESID 150 (P): CA 63.300 63.300 64.181 -0.881 RESID 150 (P): CB 32.100 32.100 32.611 -0.511 RESID 151 (E): N 120.700 120.700 116.625 4.075 RESID 151 (E): HA 4.170 4.170 4.406 -0.236 RESID 151 (E): CA 57.400 57.400 56.268 1.132 RESID 151 (E): CB 29.900 29.900 30.560 -0.660 RESID 151 (E): H 8.620 8.620 8.352 0.268 RESID 152 (D): N 119.900 119.900 126.526 -6.626 RESID 152 (D): HA 4.570 4.570 4.644 -0.074 RESID 152 (D): C 176.000 176.000 175.712 0.288 RESID 152 (D): CA 54.200 54.200 54.688 -0.488 RESID 152 (D): CB 41.000 41.000 39.586 1.414 RESID 152 (D): H 8.250 8.250 8.762 -0.512 RESID 153 (A): N 124.000 124.000 124.121 -0.121 RESID 153 (A): HA 4.270 4.270 4.264 0.006 RESID 153 (A): C 177.400 177.400 176.380 1.020 RESID 153 (A): CA 52.700 52.700 53.457 -0.757 RESID 153 (A): CB 19.200 19.200 19.914 -0.714 RESID 153 (A): H 8.040 8.040 8.229 -0.189 RESID 154 (A): N 122.600 122.600 119.064 3.536 RESID 154 (A): HA 4.260 4.260 4.476 -0.216 RESID 154 (A): C 177.900 177.900 174.958 2.942 RESID 154 (A): CA 52.600 52.600 52.217 0.383 RESID 154 (A): CB 19.300 19.300 19.976 -0.676 RESID 154 (A): H 8.190 8.190 7.698 0.492 RESID 155 (E): N 119.400 119.400 122.870 -3.470 RESID 155 (E): HA 4.220 4.220 4.066 0.154 RESID 155 (E): C 176.200 176.200 175.727 0.473 RESID 155 (E): CA 56.500 56.500 58.646 -2.146 RESID 155 (E): CB 30.300 30.300 30.331 -0.031 RESID 155 (E): H 8.190 8.190 8.777 -0.587 RESID 156 (E): N 121.000 121.000 115.865 5.135 RESID 156 (E): HA 4.240 4.240 4.409 -0.169 RESID 156 (E): C 175.800 175.800 176.575 -0.775 RESID 156 (E): CA 56.300 56.300 55.303 0.997 RESID 156 (E): CB 30.300 30.300 31.566 -1.266 RESID 156 (E): H 8.230 8.230 8.075 0.155 RESID 157 (F): N 121.400 121.400 117.337 4.063 RESID 157 (F): HA 4.590 4.590 4.141 0.449 RESID 157 (F): C 175.100 175.100 175.845 -0.745 RESID 157 (F): CA 57.700 57.700 60.425 -2.725 RESID 157 (F): CB 39.900 39.900 37.836 2.064 RESID 157 (F): H 8.240 8.240 8.580 -0.340 RESID 158 (E): N 124.400 124.400 120.883 3.517 RESID 158 (E): HA 4.600 4.600 4.687 -0.087 RESID 158 (E): CA 53.700 53.700 53.575 0.125 RESID 158 (E): CB 30.400 30.400 30.296 0.104 RESID 158 (E): H 8.130 8.130 7.841 0.289 RESID 159 (P): HA 4.460 4.460 4.555 -0.095 RESID 159 (P): C 176.200 176.200 175.712 0.488 RESID 159 (P): CA 62.800 62.800 62.841 -0.041 RESID 159 (P): CB 32.300 32.300 31.267 1.033 RESID 160 (S): N 118.600 118.600 121.541 -2.941 RESID 160 (S): HA 4.780 4.780 4.841 -0.061 RESID 160 (S): CA 56.200 56.200 55.440 0.760 RESID 160 (S): CB 63.200 63.200 62.897 0.303 RESID 160 (S): H 8.290 8.290 7.933 0.357 RESID 161 (P): HA 4.350 4.350 4.083 0.267 RESID 161 (P): C 179.400 179.400 178.588 0.812 RESID 161 (P): CA 65.500 65.500 66.075 -0.575 RESID 161 (P): CB 31.700 31.700 31.829 -0.129 RESID 162 (E): N 118.300 118.300 117.242 1.058 RESID 162 (E): HA 4.160 4.160 4.166 -0.006 RESID 162 (E): C 178.300 178.300 178.524 -0.224 RESID 162 (E): CA 59.300 59.300 58.727 0.572 RESID 162 (E): CB 29.400 29.400 29.020 0.379 RESID 162 (E): H 8.540 8.540 8.490 0.050 RESID 163 (M): N 119.400 119.400 120.311 -0.911 RESID 163 (M): HA 4.260 4.260 4.336 -0.076 RESID 163 (M): C 179.200 179.200 178.369 0.831 RESID 163 (M): CA 58.200 58.200 57.531 0.669 RESID 163 (M): CB 32.500 32.500 32.206 0.294 RESID 163 (M): H 7.830 7.830 7.633 0.197 RESID 164 (M): N 119.300 119.300 118.844 0.456 RESID 164 (M): HA 4.260 4.260 4.408 -0.148 RESID 164 (M): C 178.600 178.600 178.610 -0.010 RESID 164 (M): CA 58.200 58.200 58.320 -0.120 RESID 164 (M): CB 31.900 31.900 31.794 0.105 RESID 164 (M): H 8.320 8.320 8.195 0.125 RESID 165 (R): N 121.200 121.200 119.730 1.470 RESID 165 (R): HA 4.160 4.160 3.966 0.194 RESID 165 (R): C 178.800 178.800 178.687 0.113 RESID 165 (R): CA 59.400 59.400 59.775 -0.375 RESID 165 (R): CB 29.900 29.900 30.098 -0.198 RESID 165 (R): H 8.020 8.020 7.514 0.506 RESID 166 (I): N 120.500 120.500 119.130 1.370 RESID 166 (I): HA 3.920 3.920 3.771 0.149 RESID 166 (I): C 178.500 178.500 178.180 0.320 RESID 166 (I): CA 64.500 64.500 64.442 0.058 RESID 166 (I): CB 37.900 37.900 36.465 1.435 RESID 166 (I): H 8.110 8.110 8.411 -0.301 RESID 167 (S): N 116.300 116.300 114.826 1.474 RESID 167 (S): HA 4.240 4.240 4.145 0.095 RESID 167 (S): C 177.300 177.300 176.994 0.306 RESID 167 (S): CA 62.500 62.500 61.485 1.015 RESID 167 (S): CB 62.800 62.800 63.119 -0.319 RESID 167 (S): H 8.290 8.290 7.789 0.501 RESID 168 (Q): N 123.300 123.300 120.883 2.417 RESID 168 (Q): HA 4.110 4.110 4.008 0.102 RESID 168 (Q): C 178.600 178.600 178.394 0.206 RESID 168 (Q): CA 59.200 59.200 58.924 0.276 RESID 168 (Q): CB 28.000 28.000 28.250 -0.250 RESID 168 (Q): H 8.080 8.080 7.975 0.105 RESID 169 (E): N 121.200 121.200 118.905 2.295 RESID 169 (E): HA 4.090 4.090 3.955 0.135 RESID 169 (E): C 180.500 180.500 179.522 0.978 RESID 169 (E): CA 59.500 59.500 59.573 -0.073 RESID 169 (E): CB 29.700 29.700 29.074 0.626 RESID 169 (E): H 8.380 8.380 8.365 0.015 RESID 170 (R): N 120.800 120.800 118.416 2.384 RESID 170 (R): HA 4.010 4.010 4.116 -0.106 RESID 170 (R): C 178.100 178.100 178.887 -0.787 RESID 170 (R): CA 59.900 59.900 58.758 1.142 RESID 170 (R): CB 30.600 30.600 30.247 0.353 RESID 170 (R): H 8.670 8.670 7.691 0.979 RESID 171 (G): N 108.200 108.200 108.171 0.029 RESID 171 (G): C 176.600 176.600 176.158 0.442 RESID 171 (G): CA 47.800 47.800 46.727 1.073 RESID 171 (G): H 8.550 8.550 8.118 0.432 RESID 172 (E): N 121.900 121.900 122.069 -0.169 RESID 172 (E): HA 4.110 4.110 4.008 0.102 RESID 172 (E): C 179.300 179.300 178.887 0.413 RESID 172 (E): CA 59.300 59.300 58.939 0.361 RESID 172 (E): CB 29.300 29.300 29.487 -0.187 RESID 172 (E): H 8.190 8.190 8.686 -0.496 RESID 173 (A): N 123.500 123.500 122.952 0.548 RESID 173 (A): HA 4.150 4.150 4.112 0.038 RESID 173 (A): C 181.500 181.500 179.198 2.302 RESID 173 (A): CA 55.000 55.000 54.670 0.330 RESID 173 (A): CB 17.100 17.100 18.015 -0.915 RESID 173 (A): H 7.800 7.800 7.468 0.332 RESID 174 (W): N 118.100 118.100 119.453 -1.353 RESID 174 (W): HA 4.540 4.540 4.184 0.356 RESID 174 (W): C 178.500 178.500 178.288 0.212 RESID 174 (W): CA 60.600 60.600 60.130 0.470 RESID 174 (W): CB 30.800 30.800 29.193 1.607 RESID 174 (W): H 8.400 8.400 8.099 0.301 RESID 175 (A): N 121.700 121.700 121.758 -0.058 RESID 175 (A): HA 3.920 3.920 3.809 0.111 RESID 175 (A): C 179.600 179.600 178.443 1.157 RESID 175 (A): CA 55.600 55.600 54.561 1.039 RESID 175 (A): CB 17.900 17.900 17.840 0.060 RESID 175 (A): H 8.800 8.800 8.117 0.683 RESID 176 (A): N 119.000 119.000 121.383 -2.383 RESID 176 (A): HA 4.190 4.190 4.108 0.082 RESID 176 (A): C 180.300 180.300 179.932 0.368 RESID 176 (A): CA 54.800 54.800 54.640 0.160 RESID 176 (A): CB 17.900 17.900 18.375 -0.475 RESID 176 (A): H 7.860 7.860 7.546 0.314 RESID 177 (L): N 118.500 118.500 118.483 0.017 RESID 177 (L): HA 4.210 4.210 3.970 0.240 RESID 177 (L): C 179.400 179.400 179.021 0.379 RESID 177 (L): CA 57.600 57.600 57.521 0.079 RESID 177 (L): CB 42.700 42.700 42.011 0.689 RESID 177 (L): H 7.460 7.460 8.006 -0.546 RESID 178 (V): N 118.500 118.500 118.231 0.269 RESID 178 (V): HA 3.660 3.660 3.727 -0.067 RESID 178 (V): C 177.600 177.600 177.242 0.358 RESID 178 (V): CA 66.000 66.000 64.388 1.612 RESID 178 (V): CB 32.400 32.400 32.143 0.257 RESID 178 (V): H 8.640 8.640 7.523 1.117 RESID 179 (H): N 116.000 116.000 117.522 -1.522 RESID 179 (H): HA 4.780 4.780 4.406 0.374 RESID 179 (H): C 175.300 175.300 176.938 -1.638 RESID 179 (H): CA 56.200 56.200 58.209 -2.009 RESID 179 (H): CB 28.500 28.500 29.850 -1.350 RESID 179 (H): H 8.150 8.150 7.973 0.177 RESID 180 (S): N 115.000 115.000 113.589 1.411 RESID 180 (S): HA 4.480 4.480 4.396 0.084 RESID 180 (S): C 175.100 175.100 175.874 -0.774 RESID 180 (S): CA 59.500 59.500 58.806 0.694 RESID 180 (S): CB 64.000 64.000 63.568 0.432 RESID 180 (S): H 7.820 7.820 7.540 0.280 RESID 181 (G): N 111.100 111.100 108.773 2.327 RESID 181 (G): C 173.400 173.400 174.139 -0.739 RESID 181 (G): CA 45.500 45.500 44.764 0.736 RESID 181 (G): H 8.330 8.330 7.729 0.601 N HA C CA CB H RESID 3 (S): -1.509 -0.323 0.014 0.837 1.198 0.155 RESID 4 (G): -1.541 ----- 0.282 -0.448 ----- -0.141 RESID 5 (Q): -0.362 -0.458 1.399 1.367 -2.549 0.516 RESID 6 (A): 5.096 -0.345 1.670 0.001 -0.078 -0.053 RESID 7 (T): 3.747 -0.183 -0.565 1.647 0.622 0.221 RESID 8 (E): 0.845 -0.002 -1.081 -0.129 0.075 0.298 RESID 9 (R): -3.301 0.779 -0.552 -1.666 1.459 -0.577 RESID 10 (A): 1.666 0.114 -1.125 -0.484 0.651 1.075 RESID 11 (L): -2.897 0.130 1.933 -0.677 -1.418 -0.127 RESID 12 (G): 4.030 ----- 2.546 -0.735 ----- -0.063 RESID 13 (R): 1.688 0.194 0.693 1.121 0.947 -0.152 RESID 14 (R): 1.868 -0.106 -0.196 -0.243 0.726 -0.140 RESID 15 (T): 1.804 -0.796 -0.293 2.219 -1.107 0.490 RESID 16 (I): 2.059 0.077 ----- 2.203 -0.823 -0.073 RESID 17 (P): ----- -0.019 1.313 1.657 -0.508 ----- RESID 18 (A): -3.410 -0.052 -0.845 0.575 -0.049 -0.236 RESID 19 (G): 0.930 ----- -0.340 -0.777 ----- 0.604 RESID 20 (E): -2.538 -0.227 0.328 0.672 -1.266 -0.099 RESID 21 (A): 2.762 -0.337 1.472 0.494 -0.281 -0.120 RESID 22 (R): 1.723 0.088 -1.961 1.485 -1.159 -0.111 RESID 23 (S): -0.942 0.054 0.384 -1.201 1.353 -0.368 RESID 24 (I): -6.517 0.120 0.917 -2.091 1.063 -0.416 RESID 25 (I): -4.630 -0.278 -0.344 1.379 0.770 0.466 RESID 26 (I): 0.071 0.147 0.057 -0.524 3.478 0.830 RESID 27 (R): -4.372 0.728 1.202 -0.351 1.845 0.125 RESID 28 (Q): -1.729 -0.281 -1.398 -0.046 4.026 1.366 RESID 29 (R): -5.657 0.810 0.152 0.453 2.555 0.616 RESID 30 (Y): -5.769 0.143 -0.150 0.730 2.619 0.625 RESID 31 (D): 6.049 0.055 0.357 0.460 0.136 0.560 RESID 32 (A): -0.472 0.069 ----- -0.329 -0.370 0.379 RESID 33 (P): ----- -0.095 0.403 -0.797 -0.012 ----- RESID 34 (V): 0.750 0.360 0.050 -0.826 0.630 0.427 RESID 35 (D): -2.624 -0.069 0.042 -0.027 0.187 -0.161 RESID 36 (E): 1.461 -0.015 0.118 0.734 0.064 -0.283 RESID 37 (V): 0.892 -0.219 -0.431 0.191 -0.808 -0.131 RESID 38 (W): -0.983 -0.369 2.719 0.697 -0.422 0.370 RESID 39 (S): -0.620 -0.180 -0.813 1.267 0.112 0.466 RESID 40 (A): -1.466 -0.352 -3.527 -0.039 0.509 -0.144 RESID 41 (C): -6.469 0.105 -4.326 -1.232 2.853 -1.109 RESID 42 (T): -10.423 0.086 -1.310 -0.100 2.075 -0.707 RESID 43 (D): -1.874 0.107 ----- -1.993 0.643 0.095 RESID 44 (P): ----- -0.225 -1.906 0.524 0.630 ----- RESID 45 (N): -5.175 0.055 -1.538 -1.967 0.987 -0.564 RESID 46 (R): -0.621 -0.122 -0.506 1.161 1.259 0.060 RESID 47 (I): 1.746 -0.492 0.889 0.808 1.398 0.623 RESID 48 (N): -5.663 -0.875 -0.966 0.007 0.337 -0.366 RESID 49 (R): -2.555 -0.166 -1.313 -0.826 -0.347 0.030 RESID 50 (W): -1.759 -0.057 -0.586 -0.823 0.149 -0.679 RESID 51 (F): 7.049 -0.107 -0.383 -1.513 -4.051 0.065 RESID 52 (I): 7.086 -0.382 -2.433 0.171 1.288 -1.545 RESID 53 (E): -0.342 -0.492 ----- 0.831 2.988 0.118 RESID 54 (P): ----- 0.309 -0.551 -0.412 0.046 ----- RESID 55 (K): -5.782 0.446 -0.147 -1.508 4.140 -0.074 RESID 56 (G): -1.950 ----- -1.962 -0.281 ----- 1.028 RESID 57 (D): 3.215 0.375 -1.610 -2.502 -0.758 -0.684 RESID 58 (L): 5.224 0.276 -1.277 -1.147 -1.246 0.118 RESID 59 (R): 6.787 0.040 ----- -0.005 -0.700 0.513 RESID 60 (E): -0.267 -0.003 -0.245 1.761 0.629 0.658 RESID 61 (G): 1.936 ----- 0.757 0.781 ----- 0.061 RESID 62 (G): 1.614 ----- 1.666 -0.001 ----- 0.591 RESID 63 (N): 1.791 0.200 -2.452 1.187 -0.274 0.542 RESID 64 (F): 1.178 0.573 0.776 -0.769 2.616 0.304 RESID 65 (A): -2.766 -0.259 0.818 1.842 0.512 0.271 RESID 66 (L): -1.071 -0.060 -2.137 -1.158 -0.113 0.369 RESID 67 (Q): 4.507 -0.070 -0.554 -0.414 -0.517 -0.085 RESID 68 (G): 10.966 ----- -0.364 0.514 ----- 0.784 RESID 69 (N): 4.518 -0.243 -0.667 -1.314 2.090 0.225 RESID 70 (A): 8.586 -0.282 -0.627 1.450 -2.624 1.226 RESID 71 (S): -3.412 -0.867 -2.559 -0.222 -0.006 0.054 RESID 72 (G): -5.966 ----- 0.144 0.859 ----- -0.889 RESID 73 (D): -0.679 0.061 1.004 -0.422 -2.227 0.696 RESID 74 (I): 0.146 -0.014 -1.089 1.461 -1.133 -0.659 RESID 75 (L): 0.722 0.030 1.167 0.153 -0.451 0.071 RESID 76 (R): 2.012 0.205 1.226 -0.575 1.897 0.295 RESID 77 (C): 6.936 0.068 -2.324 -3.095 2.542 1.572 RESID 78 (E): 2.635 0.159 ----- -1.391 -0.333 0.668 RESID 79 (P): ----- -1.158 ----- -0.963 0.017 ----- RESID 80 (P): ----- -0.713 -4.314 2.350 -1.722 ----- RESID 81 (R): -6.203 0.717 1.323 0.132 2.736 0.088 RESID 82 (R): 8.076 0.272 -1.162 1.260 -0.050 -0.243 RESID 83 (L): 9.609 0.270 -0.796 -0.612 0.078 0.198 RESID 84 (T): 1.898 0.188 0.627 0.502 -0.758 0.497 RESID 85 (I): -1.408 0.565 1.380 0.235 -1.461 0.511 RESID 86 (S): -0.775 -0.231 -1.655 0.691 0.550 0.638 RESID 87 (W): -8.782 0.007 1.972 1.422 -0.674 -1.129 RESID 88 (V): 2.234 0.175 1.005 0.519 1.641 1.386 RESID 89 (Y): 1.463 -0.181 -1.220 0.468 0.495 1.399 RESID 90 (E): 2.732 -0.112 -0.205 1.012 0.655 -0.195 RESID 91 (G): 0.677 ----- -0.285 -0.116 ----- 0.253 RESID 92 (K): -0.780 0.066 ----- -0.298 -0.339 0.550 RESID 93 (P): ----- 0.104 0.199 -0.311 -0.766 ----- RESID 94 (D): 2.654 0.205 0.839 1.725 0.323 0.207 RESID 95 (S): -1.653 0.781 -0.065 -0.717 1.185 0.786 RESID 96 (E): -1.601 0.562 -2.834 1.764 5.262 0.038 RESID 97 (V): 0.276 -0.088 -1.888 -0.836 0.002 0.261 RESID 98 (E): 2.322 0.486 -2.177 -0.260 0.822 0.347 RESID 99 (L): 4.077 0.427 0.400 -1.339 1.912 0.638 RESID 100 (R): -1.324 0.509 0.454 0.188 1.268 0.369 RESID 101 (L): -0.143 0.235 1.774 -0.708 -1.287 0.460 RESID 102 (S): -2.985 -0.006 0.023 0.245 0.394 0.402 RESID 103 (E): -3.857 -0.026 0.707 1.454 0.353 0.377 RESID 104 (E): -1.731 -0.043 -0.496 0.485 0.761 -0.082 RESID 105 (G): 1.059 ----- 0.701 1.111 ----- 0.370 RESID 106 (D): -0.116 -0.002 0.067 0.591 0.114 0.253 RESID 107 (G): 3.378 ----- 1.739 -0.412 ----- 0.832 RESID 108 (T): 4.715 -0.186 0.192 1.610 0.871 0.641 RESID 109 (L): -0.715 0.418 -1.139 0.240 -0.043 0.724 RESID 110 (L): 3.638 -0.015 -0.907 0.561 2.322 0.898 RESID 111 (E): -2.460 0.696 -0.432 -0.415 0.317 0.230 RESID 112 (L): -1.617 0.136 -0.481 -0.509 0.122 0.212 RESID 113 (E): -0.082 0.623 -0.384 -1.575 1.234 0.490 RESID 114 (H): 1.062 0.669 0.986 -0.328 2.882 0.575 RESID 115 (A): -2.720 -0.304 -0.345 -0.221 1.677 0.923 RESID 116 (T): -2.069 0.117 -2.899 -1.008 -2.597 0.732 RESID 117 (T): -4.501 -0.086 1.031 -0.036 -0.323 -0.189 RESID 118 (S): 0.333 0.152 0.378 -1.834 -2.513 -0.016 RESID 119 (E): 4.463 -0.089 0.181 -0.083 0.497 -0.125 RESID 120 (Q): -2.310 0.002 -0.562 -0.265 -0.190 -0.249 RESID 121 (M): -1.060 -0.073 -1.359 -1.018 -0.072 -0.568 RESID 122 (L): -1.602 -0.166 -2.282 0.526 0.187 -0.289 RESID 123 (V): -3.773 -0.190 -1.103 -0.011 0.235 -0.954 RESID 124 (E): -4.162 0.024 1.982 -0.406 0.175 -0.454 RESID 125 (V): -0.414 0.213 0.049 -0.790 0.320 0.326 RESID 126 (G): 2.909 ----- -0.899 0.424 ----- 0.092 RESID 127 (V): -3.238 -0.378 1.169 1.261 0.886 0.336 RESID 128 (G): -0.877 ----- 2.243 0.250 ----- 0.207 RESID 129 (W): 1.563 0.425 1.118 0.970 0.281 1.093 RESID 130 (E): -1.154 -0.050 0.259 3.785 1.226 0.474 RESID 131 (M): -1.796 0.182 0.666 -1.564 -2.023 0.131 RESID 132 (A): -1.153 0.060 0.622 0.548 -0.446 0.081 RESID 133 (L): 0.695 -0.099 1.172 0.564 -0.080 0.632 RESID 134 (D): 0.368 0.265 1.698 -0.011 -0.944 -0.019 RESID 135 (F): 2.152 0.136 0.010 0.970 0.503 -0.012 RESID 136 (L): 1.863 -0.808 0.586 1.305 -2.010 -0.391 RESID 137 (G): -2.700 ----- 0.069 0.431 ----- 0.143 RESID 138 (M): -0.982 -0.180 -0.680 0.689 1.524 -0.392 RESID 139 (F): -0.560 0.121 2.498 0.091 0.211 0.821 RESID 140 (I): 2.944 -0.150 1.092 -0.693 -1.260 1.059 RESID 141 (R): -3.056 -0.254 2.116 2.361 0.809 -0.319 RESID 142 (G): -1.663 ----- 1.373 0.558 ----- -0.882 RESID 143 (D): -0.016 0.463 -0.303 -0.821 2.983 0.277 RESID 144 (L): -1.664 0.325 ----- -6.751 2.160 -0.172 RESID 145 (P): ----- 0.058 -0.227 -0.872 1.248 ----- RESID 146 (G): 1.268 ----- -0.248 -0.108 ----- 0.827 RESID 147 (G): 0.978 ----- ----- -0.281 ----- 0.557 RESID 148 (P): ----- -0.122 0.626 -0.696 -0.354 ----- RESID 149 (V): 8.289 -0.331 ----- 1.292 -0.817 0.956 RESID 150 (P): ----- -0.215 0.484 -0.881 -0.511 ----- RESID 151 (E): 4.075 -0.236 ----- 1.132 -0.660 0.268 RESID 152 (D): -6.626 -0.074 0.288 -0.488 1.414 -0.512 RESID 153 (A): -0.121 0.006 1.020 -0.757 -0.714 -0.189 RESID 154 (A): 3.536 -0.216 2.942 0.383 -0.676 0.492 RESID 155 (E): -3.470 0.154 0.473 -2.146 -0.031 -0.587 RESID 156 (E): 5.135 -0.169 -0.775 0.997 -1.266 0.155 RESID 157 (F): 4.063 0.449 -0.745 -2.725 2.064 -0.340 RESID 158 (E): 3.517 -0.087 ----- 0.125 0.104 0.289 RESID 159 (P): ----- -0.095 0.488 -0.041 1.033 ----- RESID 160 (S): -2.941 -0.061 ----- 0.760 0.303 0.357 RESID 161 (P): ----- 0.267 0.812 -0.575 -0.129 ----- RESID 162 (E): 1.058 -0.006 -0.224 0.572 0.379 0.050 RESID 163 (M): -0.911 -0.076 0.831 0.669 0.294 0.197 RESID 164 (M): 0.456 -0.148 -0.010 -0.120 0.105 0.125 RESID 165 (R): 1.470 0.194 0.113 -0.375 -0.198 0.506 RESID 166 (I): 1.370 0.149 0.320 0.058 1.435 -0.301 RESID 167 (S): 1.474 0.095 0.306 1.015 -0.319 0.501 RESID 168 (Q): 2.417 0.102 0.206 0.276 -0.250 0.105 RESID 169 (E): 2.295 0.135 0.978 -0.073 0.626 0.015 RESID 170 (R): 2.384 -0.106 -0.787 1.142 0.353 0.979 RESID 171 (G): 0.029 ----- 0.442 1.073 ----- 0.432 RESID 172 (E): -0.169 0.102 0.413 0.361 -0.187 -0.496 RESID 173 (A): 0.548 0.038 2.302 0.330 -0.915 0.332 RESID 174 (W): -1.353 0.356 0.212 0.470 1.607 0.301 RESID 175 (A): -0.058 0.111 1.157 1.039 0.060 0.683 RESID 176 (A): -2.383 0.082 0.368 0.160 -0.475 0.314 RESID 177 (L): 0.017 0.240 0.379 0.079 0.689 -0.546 RESID 178 (V): 0.269 -0.067 0.358 1.612 0.257 1.117 RESID 179 (H): -1.522 0.374 -1.638 -2.009 -1.350 0.177 RESID 180 (S): 1.411 0.084 -0.774 0.694 0.432 0.280 RESID 181 (G): 2.327 ----- -0.739 0.736 ----- 0.601 DATA CS_STAT_INFO N RMS: 3.445 ppm Count: 168 Average Difference: -0.179 +/- 3.450 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 199 Average Difference: -0.028 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.280 ppm Count: 166 Average Difference: 0.053 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 180 Average Difference: -0.056 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 161 Average Difference: -0.318 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 168 Average Difference: -0.195 +/- 0.519 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.600 125.600 127.778 -2.178 RESID 2 (A): HA 4.300 4.300 4.458 -0.158 RESID 2 (A): C 177.600 177.600 176.992 0.608 RESID 2 (A): CA 52.600 52.600 51.671 0.929 RESID 2 (A): CB 19.200 19.200 18.333 0.867 RESID 2 (A): H 8.380 8.380 8.503 -0.123 RESID 3 (S): N 115.000 115.000 117.064 -2.064 RESID 3 (S): HA 4.390 4.390 4.338 0.052 RESID 3 (S): C 175.100 175.100 174.631 0.469 RESID 3 (S): CA 58.500 58.500 57.218 1.282 RESID 3 (S): CB 63.800 63.800 63.649 0.151 RESID 3 (S): H 8.250 8.250 7.774 0.476 RESID 4 (G): N 110.700 110.700 109.876 0.824 RESID 4 (G): C 174.000 174.000 173.509 0.491 RESID 4 (G): CA 45.400 45.400 45.144 0.256 RESID 4 (G): H 8.390 8.390 8.565 -0.175 RESID 5 (Q): N 120.100 120.100 119.356 0.744 RESID 5 (Q): HA 4.310 4.310 4.254 0.056 RESID 5 (Q): C 175.500 175.500 174.849 0.651 RESID 5 (Q): CA 55.600 55.600 55.311 0.289 RESID 5 (Q): CB 29.700 29.700 28.731 0.969 RESID 5 (Q): H 8.190 8.190 7.349 0.841 RESID 6 (A): N 126.000 126.000 125.661 0.339 RESID 6 (A): HA 4.360 4.360 4.511 -0.151 RESID 6 (A): C 177.300 177.300 176.103 1.197 RESID 6 (A): CA 52.300 52.300 51.923 0.377 RESID 6 (A): CB 19.200 19.200 20.125 -0.925 RESID 6 (A): H 8.400 8.400 8.387 0.013 RESID 7 (T): N 119.200 119.200 116.607 2.593 RESID 7 (T): HA 4.370 4.370 5.021 -0.651 RESID 7 (T): C 173.600 173.600 174.461 -0.861 RESID 7 (T): CA 63.200 63.200 62.109 1.091 RESID 7 (T): CB 70.600 70.600 69.317 1.283 RESID 7 (T): H 8.180 8.180 7.839 0.341 RESID 8 (E): N 127.500 127.500 127.383 0.117 RESID 8 (E): HA 4.540 4.540 4.549 -0.009 RESID 8 (E): C 174.200 174.200 174.997 -0.797 RESID 8 (E): CA 55.100 55.100 54.614 0.486 RESID 8 (E): CB 31.900 31.900 31.826 0.074 RESID 8 (E): H 8.810 8.810 8.725 0.085 RESID 9 (R): N 122.100 122.100 124.838 -2.738 RESID 9 (R): HA 5.060 5.060 4.585 0.475 RESID 9 (R): C 175.000 175.000 175.657 -0.657 RESID 9 (R): CA 54.800 54.800 56.300 -1.500 RESID 9 (R): CB 31.600 31.600 31.208 0.392 RESID 9 (R): H 8.070 8.070 8.651 -0.581 RESID 10 (A): N 126.300 126.300 126.354 -0.054 RESID 10 (A): HA 4.640 4.640 4.768 -0.128 RESID 10 (A): C 173.800 173.800 175.107 -1.307 RESID 10 (A): CA 51.100 51.100 51.600 -0.500 RESID 10 (A): CB 22.800 22.800 21.548 1.252 RESID 10 (A): H 9.390 9.390 8.586 0.804 RESID 11 (L): N 117.500 117.500 118.695 -1.195 RESID 11 (L): HA 5.790 5.790 5.431 0.359 RESID 11 (L): C 178.100 178.100 176.309 1.791 RESID 11 (L): CA 53.100 53.100 53.584 -0.485 RESID 11 (L): CB 45.400 45.400 47.069 -1.669 RESID 11 (L): H 8.280 8.280 8.305 -0.025 RESID 12 (G): N 113.400 113.400 107.681 5.719 RESID 12 (G): C 174.800 174.800 171.547 3.253 RESID 12 (G): CA 44.500 44.500 45.262 -0.762 RESID 12 (G): H 8.830 8.830 8.825 0.005 RESID 13 (R): N 119.600 119.600 120.387 -0.787 RESID 13 (R): HA 5.040 5.040 4.751 0.289 RESID 13 (R): C 174.900 174.900 174.564 0.336 RESID 13 (R): CA 55.800 55.800 55.531 0.269 RESID 13 (R): CB 33.600 33.600 32.995 0.605 RESID 13 (R): H 8.160 8.160 8.479 -0.319 RESID 14 (R): N 121.900 121.900 127.519 -5.619 RESID 14 (R): HA 4.530 4.530 4.636 -0.106 RESID 14 (R): C 174.000 174.000 174.739 -0.739 RESID 14 (R): CA 55.200 55.200 55.384 -0.184 RESID 14 (R): CB 34.700 34.700 33.511 1.189 RESID 14 (R): H 8.780 8.780 8.569 0.211 RESID 15 (T): N 121.700 121.700 121.827 -0.127 RESID 15 (T): HA 4.420 4.420 4.449 -0.029 RESID 15 (T): C 173.700 173.700 174.376 -0.676 RESID 15 (T): CA 63.600 63.600 62.507 1.093 RESID 15 (T): CB 68.600 68.600 69.071 -0.471 RESID 15 (T): H 8.800 8.800 8.381 0.419 RESID 16 (I): N 124.200 124.200 123.954 0.246 RESID 16 (I): HA 4.940 4.940 4.869 0.071 RESID 16 (I): CA 59.300 59.300 57.161 2.139 RESID 16 (I): CB 38.200 38.200 37.806 0.394 RESID 16 (I): H 8.420 8.420 8.183 0.237 RESID 17 (P): HA 4.180 4.180 4.227 -0.047 RESID 17 (P): C 178.100 178.100 177.124 0.976 RESID 17 (P): CA 67.200 67.200 65.490 1.710 RESID 17 (P): CB 30.700 30.700 31.195 -0.495 RESID 18 (A): N 114.800 114.800 118.696 -3.896 RESID 18 (A): HA 4.270 4.270 4.319 -0.049 RESID 18 (A): C 177.000 177.000 177.441 -0.441 RESID 18 (A): CA 53.100 53.100 52.592 0.508 RESID 18 (A): CB 19.500 19.500 19.473 0.028 RESID 18 (A): H 8.060 8.060 8.127 -0.067 RESID 19 (G): N 107.100 107.100 105.690 1.410 RESID 19 (G): C 171.900 171.900 172.032 -0.132 RESID 19 (G): CA 44.000 44.000 44.396 -0.396 RESID 19 (G): H 8.140 8.140 7.487 0.652 RESID 20 (E): N 120.000 120.000 120.525 -0.525 RESID 20 (E): HA 4.320 4.320 4.215 0.105 RESID 20 (E): C 175.600 175.600 175.752 -0.152 RESID 20 (E): CA 57.300 57.300 56.701 0.599 RESID 20 (E): CB 29.100 29.100 29.227 -0.128 RESID 20 (E): H 8.380 8.380 8.635 -0.255 RESID 21 (A): N 129.500 129.500 127.789 1.711 RESID 21 (A): HA 4.610 4.610 4.399 0.211 RESID 21 (A): C 177.200 177.200 176.648 0.552 RESID 21 (A): CA 51.200 51.200 51.967 -0.767 RESID 21 (A): CB 22.500 22.500 20.642 1.858 RESID 21 (A): H 8.660 8.660 7.986 0.674 RESID 22 (R): N 120.400 120.400 117.999 2.401 RESID 22 (R): HA 4.950 4.950 4.707 0.243 RESID 22 (R): C 173.400 173.400 175.482 -2.082 RESID 22 (R): CA 55.500 55.500 54.896 0.604 RESID 22 (R): CB 32.500 32.500 33.749 -1.249 RESID 22 (R): H 8.090 8.090 8.023 0.067 RESID 23 (S): N 113.800 113.800 114.290 -0.490 RESID 23 (S): HA 5.560 5.560 5.487 0.073 RESID 23 (S): C 174.500 174.500 173.532 0.968 RESID 23 (S): CA 55.600 55.600 57.175 -1.575 RESID 23 (S): CB 67.300 67.300 66.097 1.203 RESID 23 (S): H 8.080 8.080 8.482 -0.402 RESID 24 (I): N 112.700 112.700 121.486 -8.786 RESID 24 (I): HA 4.950 4.950 4.523 0.427 RESID 24 (I): C 175.400 175.400 174.456 0.944 RESID 24 (I): CA 58.300 58.300 60.388 -2.088 RESID 24 (I): CB 39.900 39.900 38.669 1.231 RESID 24 (I): H 7.980 7.980 8.526 -0.546 RESID 25 (I): N 121.800 121.800 127.326 -5.526 RESID 25 (I): HA 4.960 4.960 4.632 0.328 RESID 25 (I): C 174.800 174.800 174.875 -0.075 RESID 25 (I): CA 60.700 60.700 59.767 0.933 RESID 25 (I): CB 41.300 41.300 39.998 1.302 RESID 25 (I): H 8.960 8.960 8.211 0.749 RESID 26 (I): N 127.900 127.900 128.454 -0.554 RESID 26 (I): HA 4.770 4.770 4.563 0.207 RESID 26 (I): C 175.000 175.000 175.032 -0.032 RESID 26 (I): CA 59.900 59.900 60.739 -0.839 RESID 26 (I): CB 42.100 42.100 38.119 3.981 RESID 26 (I): H 9.210 9.210 8.489 0.721 RESID 27 (R): N 124.100 124.100 128.035 -3.935 RESID 27 (R): HA 5.850 5.850 5.513 0.337 RESID 27 (R): C 176.200 176.200 175.644 0.556 RESID 27 (R): CA 54.100 54.100 54.794 -0.694 RESID 27 (R): CB 32.900 32.900 32.370 0.530 RESID 27 (R): H 8.670 8.670 8.749 -0.080 RESID 28 (Q): N 122.900 122.900 121.947 0.953 RESID 28 (Q): HA 4.710 4.710 5.229 -0.519 RESID 28 (Q): C 173.200 173.200 174.659 -1.459 RESID 28 (Q): CA 54.400 54.400 54.638 -0.238 RESID 28 (Q): CB 35.200 35.200 33.663 1.538 RESID 28 (Q): H 9.310 9.310 8.791 0.519 RESID 29 (R): N 121.400 121.400 123.714 -2.314 RESID 29 (R): HA 5.260 5.260 4.982 0.278 RESID 29 (R): C 175.400 175.400 175.753 -0.353 RESID 29 (R): CA 55.100 55.100 55.121 -0.021 RESID 29 (R): CB 32.500 32.500 31.254 1.246 RESID 29 (R): H 8.510 8.510 8.052 0.458 RESID 30 (Y): N 120.000 120.000 124.184 -4.184 RESID 30 (Y): HA 4.600 4.600 4.575 0.025 RESID 30 (Y): C 175.600 175.600 176.520 -0.920 RESID 30 (Y): CA 56.900 56.900 57.583 -0.683 RESID 30 (Y): CB 42.700 42.700 40.310 2.390 RESID 30 (Y): H 9.140 9.140 8.831 0.309 RESID 31 (D): N 126.400 126.400 125.520 0.880 RESID 31 (D): HA 4.880 4.880 4.551 0.329 RESID 31 (D): C 174.500 174.500 174.984 -0.484 RESID 31 (D): CA 53.200 53.200 53.900 -0.700 RESID 31 (D): CB 39.200 39.200 39.730 -0.529 RESID 31 (D): H 9.140 9.140 8.869 0.271 RESID 32 (A): N 123.100 123.100 123.090 0.010 RESID 32 (A): HA 4.690 4.690 4.719 -0.029 RESID 32 (A): CA 50.100 50.100 49.932 0.168 RESID 32 (A): CB 20.200 20.200 20.481 -0.281 RESID 32 (A): H 7.770 7.770 7.718 0.051 RESID 33 (P): HA 4.650 4.650 4.531 0.119 RESID 33 (P): C 178.100 178.100 177.415 0.685 RESID 33 (P): CA 62.000 62.000 62.559 -0.559 RESID 33 (P): CB 33.000 33.000 32.987 0.013 RESID 34 (V): N 123.500 123.500 119.752 3.748 RESID 34 (V): HA 3.960 3.960 3.754 0.206 RESID 34 (V): C 177.500 177.500 177.850 -0.350 RESID 34 (V): CA 66.000 66.000 65.964 0.036 RESID 34 (V): CB 32.000 32.000 31.599 0.401 RESID 34 (V): H 8.570 8.570 8.584 -0.014 RESID 35 (D): N 116.200 116.200 118.872 -2.672 RESID 35 (D): HA 4.290 4.290 4.211 0.079 RESID 35 (D): C 178.800 178.800 178.389 0.411 RESID 35 (D): CA 57.500 57.500 58.055 -0.555 RESID 35 (D): CB 40.400 40.400 40.395 0.005 RESID 35 (D): H 8.520 8.520 8.725 -0.205 RESID 36 (E): N 120.100 120.100 120.644 -0.544 RESID 36 (E): HA 4.260 4.260 4.182 0.078 RESID 36 (E): C 179.000 179.000 178.608 0.392 RESID 36 (E): CA 58.400 58.400 58.857 -0.457 RESID 36 (E): CB 29.700 29.700 29.119 0.581 RESID 36 (E): H 7.360 7.360 8.078 -0.718 RESID 37 (V): N 121.800 121.800 120.182 1.618 RESID 37 (V): HA 3.370 3.370 3.510 -0.140 RESID 37 (V): C 177.100 177.100 177.709 -0.609 RESID 37 (V): CA 66.900 66.900 67.070 -0.170 RESID 37 (V): CB 31.000 31.000 31.240 -0.240 RESID 37 (V): H 7.680 7.680 7.645 0.035 RESID 38 (W): N 119.800 119.800 120.770 -0.970 RESID 38 (W): HA 3.990 3.990 4.209 -0.219 RESID 38 (W): C 180.700 180.700 178.658 2.042 RESID 38 (W): CA 60.900 60.900 60.767 0.133 RESID 38 (W): CB 29.300 29.300 29.301 -0.001 RESID 38 (W): H 9.160 9.160 8.343 0.817 RESID 39 (S): N 116.100 116.100 115.856 0.244 RESID 39 (S): HA 4.010 4.010 4.250 -0.240 RESID 39 (S): C 175.700 175.700 176.774 -1.074 RESID 39 (S): CA 62.700 62.700 61.835 0.865 RESID 39 (S): CB 62.700 62.700 63.168 -0.468 RESID 39 (S): H 8.230 8.230 8.064 0.166 RESID 40 (A): N 122.300 122.300 123.762 -1.462 RESID 40 (A): HA 4.020 4.020 4.271 -0.251 RESID 40 (A): C 176.700 176.700 178.830 -2.130 RESID 40 (A): CA 55.200 55.200 55.201 -0.001 RESID 40 (A): CB 18.800 18.800 18.412 0.388 RESID 40 (A): H 7.770 7.770 8.273 -0.503 RESID 41 (C): N 109.400 109.400 114.339 -4.939 RESID 41 (C): HA 4.510 4.510 4.702 -0.192 RESID 41 (C): C 172.200 172.200 176.138 -3.938 RESID 41 (C): CA 61.100 61.100 61.297 -0.197 RESID 41 (C): CB 29.800 29.800 27.416 2.384 RESID 41 (C): H 7.080 7.080 7.844 -0.764 RESID 42 (T): N 100.100 100.100 112.800 -12.700 RESID 42 (T): HA 4.240 4.240 4.202 0.038 RESID 42 (T): C 173.500 173.500 174.730 -1.230 RESID 42 (T): CA 62.200 62.200 61.670 0.530 RESID 42 (T): CB 71.800 71.800 69.595 2.205 RESID 42 (T): H 6.800 6.800 7.527 -0.727 RESID 43 (D): N 123.000 123.000 124.868 -1.868 RESID 43 (D): HA 5.080 5.080 4.713 0.367 RESID 43 (D): CA 50.600 50.600 52.278 -1.678 RESID 43 (D): CB 42.000 42.000 42.468 -0.468 RESID 43 (D): H 8.040 8.040 7.808 0.232 RESID 44 (P): HA 3.960 3.960 4.109 -0.149 RESID 44 (P): C 176.300 176.300 178.104 -1.804 RESID 44 (P): CA 65.900 65.900 65.129 0.771 RESID 44 (P): CB 32.700 32.700 32.159 0.541 RESID 45 (N): N 112.700 112.700 117.592 -4.892 RESID 45 (N): HA 4.520 4.520 4.651 -0.131 RESID 45 (N): C 175.900 175.900 177.725 -1.825 RESID 45 (N): CA 55.100 55.100 56.171 -1.071 RESID 45 (N): CB 38.900 38.900 38.542 0.358 RESID 45 (N): H 8.160 8.160 7.890 0.270 RESID 46 (R): N 117.700 117.700 119.349 -1.649 RESID 46 (R): HA 4.250 4.250 4.035 0.215 RESID 46 (R): C 177.100 177.100 178.861 -1.761 RESID 46 (R): CA 58.400 58.400 58.391 0.009 RESID 46 (R): CB 31.800 31.800 29.895 1.905 RESID 46 (R): H 7.940 7.940 8.041 -0.101 RESID 47 (I): N 120.100 120.100 119.243 0.857 RESID 47 (I): HA 3.420 3.420 3.454 -0.034 RESID 47 (I): C 177.400 177.400 177.181 0.219 RESID 47 (I): CA 64.400 64.400 64.470 -0.070 RESID 47 (I): CB 39.500 39.500 37.630 1.870 RESID 47 (I): H 8.610 8.610 7.785 0.825 RESID 48 (N): N 112.100 112.100 116.252 -4.152 RESID 48 (N): HA 3.780 3.780 4.342 -0.562 RESID 48 (N): C 175.300 175.300 176.454 -1.154 RESID 48 (N): CA 54.400 54.400 54.978 -0.578 RESID 48 (N): CB 38.200 38.200 38.184 0.017 RESID 48 (N): H 7.440 7.440 8.134 -0.694 RESID 49 (R): N 115.600 115.600 120.437 -4.837 RESID 49 (R): HA 4.120 4.120 4.007 0.113 RESID 49 (R): C 174.700 174.700 177.223 -2.523 RESID 49 (R): CA 55.900 55.900 58.444 -2.545 RESID 49 (R): CB 29.900 29.900 29.758 0.142 RESID 49 (R): H 7.370 7.370 7.573 -0.203 RESID 50 (W): N 112.500 112.500 115.313 -2.813 RESID 50 (W): HA 4.860 4.860 4.877 -0.017 RESID 50 (W): C 173.400 173.400 177.141 -3.741 RESID 50 (W): CA 55.800 55.800 56.668 -0.868 RESID 50 (W): CB 31.500 31.500 29.541 1.959 RESID 50 (W): H 6.860 6.860 7.372 -0.512 RESID 51 (F): N 126.400 126.400 119.973 6.427 RESID 51 (F): HA 4.690 4.690 4.509 0.181 RESID 51 (F): C 173.000 173.000 175.159 -2.159 RESID 51 (F): CA 55.000 55.000 56.504 -1.504 RESID 51 (F): CB 37.600 37.600 40.086 -2.486 RESID 51 (F): H 7.830 7.830 7.060 0.770 RESID 52 (I): N 126.800 126.800 120.014 6.786 RESID 52 (I): HA 3.760 3.760 3.916 -0.156 RESID 52 (I): C 172.600 172.600 175.069 -2.469 RESID 52 (I): CA 59.900 59.900 60.355 -0.454 RESID 52 (I): CB 41.600 41.600 38.377 3.223 RESID 52 (I): H 6.010 6.010 6.850 -0.840 RESID 53 (E): N 124.400 124.400 122.084 2.316 RESID 53 (E): HA 3.850 3.850 4.180 -0.330 RESID 53 (E): CA 54.800 54.800 53.934 0.866 RESID 53 (E): CB 31.700 31.700 29.033 2.667 RESID 53 (E): H 8.280 8.280 8.240 0.040 RESID 54 (P): HA 4.920 4.920 4.594 0.326 RESID 54 (P): C 175.500 175.500 175.902 -0.402 RESID 54 (P): CA 62.000 62.000 61.734 0.266 RESID 54 (P): CB 31.800 31.800 31.597 0.203 RESID 55 (K): N 120.200 120.200 125.442 -5.242 RESID 55 (K): HA 4.780 4.780 4.323 0.457 RESID 55 (K): C 176.000 176.000 176.429 -0.429 RESID 55 (K): CA 54.200 54.200 55.897 -1.697 RESID 55 (K): CB 35.300 35.300 31.416 3.884 RESID 55 (K): H 8.370 8.370 8.448 -0.078 RESID 56 (G): N 109.400 109.400 112.954 -3.554 RESID 56 (G): C 171.400 171.400 173.526 -2.126 RESID 56 (G): CA 45.400 45.400 45.397 0.003 RESID 56 (G): H 8.640 8.640 7.782 0.858 RESID 57 (D): N 123.800 123.800 121.694 2.106 RESID 57 (D): HA 4.900 4.900 4.736 0.164 RESID 57 (D): C 175.600 175.600 177.139 -1.539 RESID 57 (D): CA 52.400 52.400 56.112 -3.712 RESID 57 (D): CB 40.700 40.700 41.568 -0.868 RESID 57 (D): H 7.790 7.790 8.446 -0.656 RESID 58 (L): N 122.800 122.800 114.873 7.927 RESID 58 (L): HA 4.270 4.270 3.995 0.275 RESID 58 (L): C 173.700 173.700 175.649 -1.949 RESID 58 (L): CA 54.500 54.500 55.767 -1.267 RESID 58 (L): CB 38.300 38.300 40.401 -2.101 RESID 58 (L): H 8.330 8.330 7.745 0.585 RESID 59 (R): N 121.800 121.800 117.000 4.800 RESID 59 (R): HA 4.710 4.710 4.637 0.073 RESID 59 (R): CA 54.100 54.100 53.231 0.869 RESID 59 (R): CB 31.800 31.800 32.968 -1.168 RESID 59 (R): H 8.120 8.120 7.595 0.525 RESID 60 (E): N 122.800 122.800 122.898 -0.098 RESID 60 (E): HA 3.870 3.870 4.086 -0.216 RESID 60 (E): C 177.200 177.200 177.197 0.003 RESID 60 (E): CA 60.000 60.000 57.714 2.286 RESID 60 (E): CB 30.200 30.200 29.162 1.038 RESID 60 (E): H 9.130 9.130 8.662 0.468 RESID 61 (G): N 117.100 117.100 115.053 2.047 RESID 61 (G): C 174.900 174.900 174.293 0.607 RESID 61 (G): CA 45.600 45.600 44.701 0.899 RESID 61 (G): H 8.710 8.710 8.489 0.221 RESID 62 (G): N 110.300 110.300 110.702 -0.402 RESID 62 (G): C 174.200 174.200 172.314 1.886 RESID 62 (G): CA 43.400 43.400 43.866 -0.466 RESID 62 (G): H 8.760 8.760 7.991 0.769 RESID 63 (N): N 117.800 117.800 116.093 1.707 RESID 63 (N): HA 5.490 5.490 4.947 0.543 RESID 63 (N): C 171.400 171.400 173.391 -1.991 RESID 63 (N): CA 52.900 52.900 52.571 0.329 RESID 63 (N): CB 41.500 41.500 41.724 -0.224 RESID 63 (N): H 8.890 8.890 8.400 0.490 RESID 64 (F): N 113.500 113.500 113.914 -0.414 RESID 64 (F): HA 5.500 5.500 5.404 0.096 RESID 64 (F): C 173.200 173.200 174.009 -0.809 RESID 64 (F): CA 55.900 55.900 55.075 0.825 RESID 64 (F): CB 44.600 44.600 42.762 1.838 RESID 64 (F): H 8.700 8.700 8.088 0.612 RESID 65 (A): N 122.200 122.200 121.619 0.581 RESID 65 (A): HA 4.350 4.350 4.381 -0.031 RESID 65 (A): C 176.000 176.000 175.496 0.504 RESID 65 (A): CA 52.500 52.500 51.789 0.711 RESID 65 (A): CB 21.800 21.800 20.582 1.218 RESID 65 (A): H 8.690 8.690 7.872 0.818 RESID 66 (L): N 123.800 123.800 123.726 0.074 RESID 66 (L): HA 4.520 4.520 4.651 -0.131 RESID 66 (L): C 175.800 175.800 177.262 -1.462 RESID 66 (L): CA 52.500 52.500 53.685 -1.185 RESID 66 (L): CB 42.400 42.400 42.925 -0.524 RESID 66 (L): H 8.350 8.350 8.204 0.146 RESID 67 (Q): N 127.400 127.400 119.555 7.845 RESID 67 (Q): HA 3.900 3.900 4.222 -0.322 RESID 67 (Q): C 176.600 176.600 176.650 -0.050 RESID 67 (Q): CA 57.800 57.800 56.180 1.620 RESID 67 (Q): CB 28.000 28.000 29.066 -1.065 RESID 67 (Q): H 8.590 8.590 8.495 0.095 RESID 68 (G): N 114.800 114.800 114.812 -0.012 RESID 68 (G): C 173.700 173.700 173.968 -0.268 RESID 68 (G): CA 45.700 45.700 45.586 0.114 RESID 68 (G): H 8.920 8.920 8.946 -0.026 RESID 69 (N): N 124.000 124.000 117.629 6.371 RESID 69 (N): HA 4.600 4.600 4.836 -0.236 RESID 69 (N): C 173.300 173.300 172.926 0.374 RESID 69 (N): CA 52.900 52.900 53.414 -0.514 RESID 69 (N): CB 41.600 41.600 39.429 2.171 RESID 69 (N): H 8.360 8.360 8.403 -0.043 RESID 70 (A): N 127.200 127.200 120.124 7.076 RESID 70 (A): HA 4.170 4.170 4.450 -0.280 RESID 70 (A): C 174.500 174.500 175.003 -0.503 RESID 70 (A): CA 52.500 52.500 51.186 1.314 RESID 70 (A): CB 18.600 18.600 21.052 -2.452 RESID 70 (A): H 8.930 8.930 7.739 1.191 RESID 71 (S): N 111.000 111.000 114.146 -3.146 RESID 71 (S): HA 4.170 4.170 4.407 -0.237 RESID 71 (S): C 170.900 170.900 173.318 -2.418 RESID 71 (S): CA 56.300 56.300 56.299 0.001 RESID 71 (S): CB 66.600 66.600 64.914 1.686 RESID 71 (S): H 7.980 7.980 8.160 -0.180 RESID 72 (G): N 102.700 102.700 105.817 -3.117 RESID 72 (G): C 171.700 171.700 171.242 0.458 RESID 72 (G): CA 46.200 46.200 44.142 2.058 RESID 72 (G): H 6.940 6.940 7.745 -0.805 RESID 73 (D): N 117.900 117.900 118.368 -0.468 RESID 73 (D): HA 5.430 5.430 4.886 0.544 RESID 73 (D): C 176.100 176.100 174.560 1.540 RESID 73 (D): CA 52.700 52.700 53.557 -0.857 RESID 73 (D): CB 43.600 43.600 44.736 -1.136 RESID 73 (D): H 8.770 8.770 8.028 0.742 RESID 74 (I): N 120.200 120.200 124.686 -4.486 RESID 74 (I): HA 4.530 4.530 4.438 0.092 RESID 74 (I): C 175.600 175.600 176.379 -0.779 RESID 74 (I): CA 61.700 61.700 59.968 1.732 RESID 74 (I): CB 36.700 36.700 36.910 -0.210 RESID 74 (I): H 8.060 8.060 8.177 -0.117 RESID 75 (L): N 130.400 130.400 124.707 5.693 RESID 75 (L): HA 4.330 4.330 4.356 -0.026 RESID 75 (L): C 178.100 178.100 176.876 1.224 RESID 75 (L): CA 57.000 57.000 56.486 0.514 RESID 75 (L): CB 42.000 42.000 42.223 -0.223 RESID 75 (L): H 8.710 8.710 8.067 0.643 RESID 76 (R): N 115.700 115.700 116.129 -0.429 RESID 76 (R): HA 4.840 4.840 5.039 -0.199 RESID 76 (R): C 174.900 174.900 174.348 0.552 RESID 76 (R): CA 54.700 54.700 54.805 -0.105 RESID 76 (R): CB 33.900 33.900 33.198 0.702 RESID 76 (R): H 8.130 8.130 7.694 0.436 RESID 77 (C): N 127.100 127.100 121.244 5.856 RESID 77 (C): HA 5.130 5.130 4.999 0.131 RESID 77 (C): C 171.700 171.700 174.598 -2.898 RESID 77 (C): CA 54.600 54.600 57.301 -2.701 RESID 77 (C): CB 33.000 33.000 29.814 3.186 RESID 77 (C): H 10.630 10.630 8.997 1.633 RESID 78 (E): N 128.200 128.200 125.678 2.522 RESID 78 (E): HA 4.950 4.950 4.839 0.111 RESID 78 (E): CA 52.100 52.100 52.871 -0.771 RESID 78 (E): CB 30.500 30.500 31.384 -0.884 RESID 78 (E): H 9.460 9.460 8.967 0.493 RESID 79 (P): HA 2.780 2.780 3.248 -0.468 RESID 79 (P): CA 60.500 60.500 60.842 -0.342 RESID 79 (P): CB 31.600 31.600 30.910 0.690 RESID 80 (P): HA 2.250 2.250 3.736 -1.486 RESID 80 (P): C 171.400 171.400 176.544 -5.144 RESID 80 (P): CA 63.700 63.700 62.141 1.559 RESID 80 (P): CB 30.500 30.500 31.808 -1.308 RESID 81 (R): N 113.700 113.700 118.159 -4.459 RESID 81 (R): HA 4.700 4.700 4.362 0.338 RESID 81 (R): C 176.500 176.500 176.613 -0.113 RESID 81 (R): CA 57.400 57.400 57.551 -0.151 RESID 81 (R): CB 34.200 34.200 31.255 2.945 RESID 81 (R): H 7.640 7.640 7.708 -0.068 RESID 82 (R): N 121.000 121.000 113.973 7.027 RESID 82 (R): HA 5.700 5.700 5.364 0.336 RESID 82 (R): C 172.700 172.700 173.873 -1.173 RESID 82 (R): CA 55.900 55.900 55.298 0.602 RESID 82 (R): CB 34.100 34.100 33.994 0.106 RESID 82 (R): H 7.710 7.710 8.185 -0.475 RESID 83 (L): N 130.800 130.800 123.362 7.438 RESID 83 (L): HA 5.250 5.250 5.097 0.153 RESID 83 (L): C 174.000 174.000 174.579 -0.579 RESID 83 (L): CA 53.700 53.700 54.357 -0.657 RESID 83 (L): CB 47.100 47.100 45.373 1.727 RESID 83 (L): H 9.080 9.080 8.639 0.441 RESID 84 (T): N 124.200 124.200 123.493 0.707 RESID 84 (T): HA 5.340 5.340 5.109 0.231 RESID 84 (T): C 174.100 174.100 173.704 0.396 RESID 84 (T): CA 62.700 62.700 61.839 0.861 RESID 84 (T): CB 69.600 69.600 69.725 -0.125 RESID 84 (T): H 9.310 9.310 8.433 0.877 RESID 85 (I): N 121.600 121.600 122.481 -0.881 RESID 85 (I): HA 5.630 5.630 5.407 0.223 RESID 85 (I): C 175.000 175.000 174.252 0.748 RESID 85 (I): CA 59.300 59.300 58.558 0.742 RESID 85 (I): CB 40.900 40.900 41.736 -0.836 RESID 85 (I): H 9.700 9.700 9.064 0.636 RESID 86 (S): N 117.900 117.900 116.628 1.272 RESID 86 (S): HA 5.270 5.270 5.165 0.105 RESID 86 (S): C 172.200 172.200 174.007 -1.807 RESID 86 (S): CA 57.600 57.600 57.407 0.193 RESID 86 (S): CB 65.700 65.700 65.264 0.436 RESID 86 (S): H 9.290 9.290 8.640 0.650 RESID 87 (W): N 120.000 120.000 125.256 -5.256 RESID 87 (W): HA 5.130 5.130 5.057 0.073 RESID 87 (W): C 175.500 175.500 174.519 0.981 RESID 87 (W): CA 57.900 57.900 56.377 1.523 RESID 87 (W): CB 31.500 31.500 32.105 -0.605 RESID 87 (W): H 7.790 7.790 8.372 -0.582 RESID 88 (V): N 132.200 132.200 129.795 2.405 RESID 88 (V): HA 4.460 4.460 4.250 0.210 RESID 88 (V): C 175.100 175.100 174.155 0.945 RESID 88 (V): CA 62.000 62.000 62.282 -0.282 RESID 88 (V): CB 32.500 32.500 30.302 2.198 RESID 88 (V): H 9.620 9.620 8.572 1.048 RESID 89 (Y): N 130.300 130.300 129.098 1.202 RESID 89 (Y): HA 4.440 4.440 4.778 -0.338 RESID 89 (Y): C 173.900 173.900 175.819 -1.919 RESID 89 (Y): CA 56.800 56.800 55.942 0.858 RESID 89 (Y): CB 42.100 42.100 42.350 -0.250 RESID 89 (Y): H 9.670 9.670 8.943 0.727 RESID 90 (E): N 127.100 127.100 123.165 3.935 RESID 90 (E): HA 3.940 3.940 3.883 0.057 RESID 90 (E): C 176.700 176.700 177.308 -0.608 RESID 90 (E): CA 58.300 58.300 57.281 1.019 RESID 90 (E): CB 29.200 29.200 27.620 1.580 RESID 90 (E): H 8.080 8.080 8.094 -0.014 RESID 91 (G): N 113.100 113.100 112.709 0.391 RESID 91 (G): C 173.900 173.900 174.303 -0.403 RESID 91 (G): CA 45.200 45.200 45.899 -0.699 RESID 91 (G): H 8.850 8.850 8.352 0.498 RESID 92 (K): N 120.100 120.100 120.284 -0.184 RESID 92 (K): HA 4.990 4.990 5.014 -0.024 RESID 92 (K): CA 52.500 52.500 53.175 -0.675 RESID 92 (K): CB 33.200 33.200 33.605 -0.405 RESID 92 (K): H 8.270 8.270 7.818 0.452 RESID 93 (P): HA 4.620 4.620 4.435 0.185 RESID 93 (P): C 176.700 176.700 176.592 0.108 RESID 93 (P): CA 62.400 62.400 63.425 -1.025 RESID 93 (P): CB 31.400 31.400 32.122 -0.722 RESID 94 (D): N 124.500 124.500 121.040 3.460 RESID 94 (D): HA 4.860 4.860 4.251 0.609 RESID 94 (D): C 177.100 177.100 174.628 2.472 RESID 94 (D): CA 55.900 55.900 55.090 0.811 RESID 94 (D): CB 40.500 40.500 40.401 0.099 RESID 94 (D): H 8.850 8.850 8.645 0.205 RESID 95 (S): N 118.600 118.600 117.211 1.389 RESID 95 (S): HA 5.280 5.280 4.741 0.539 RESID 95 (S): C 173.700 173.700 173.159 0.541 RESID 95 (S): CA 57.900 57.900 57.628 0.272 RESID 95 (S): CB 65.600 65.600 65.777 -0.177 RESID 95 (S): H 9.260 9.260 8.139 1.121 RESID 96 (E): N 124.100 124.100 125.841 -1.741 RESID 96 (E): HA 5.180 5.180 4.710 0.470 RESID 96 (E): C 172.400 172.400 175.111 -2.711 RESID 96 (E): CA 57.200 57.200 55.166 2.034 RESID 96 (E): CB 36.100 36.100 30.926 5.174 RESID 96 (E): H 8.620 8.620 8.298 0.322 RESID 97 (V): N 128.100 128.100 126.535 1.565 RESID 97 (V): HA 4.770 4.770 4.842 -0.072 RESID 97 (V): C 173.100 173.100 174.626 -1.526 RESID 97 (V): CA 60.100 60.100 59.937 0.163 RESID 97 (V): CB 34.200 34.200 33.885 0.315 RESID 97 (V): H 9.180 9.180 8.775 0.405 RESID 98 (E): N 126.200 126.200 121.719 4.481 RESID 98 (E): HA 5.580 5.580 5.243 0.337 RESID 98 (E): C 172.100 172.100 173.874 -1.774 RESID 98 (E): CA 54.200 54.200 54.359 -0.159 RESID 98 (E): CB 35.200 35.200 33.972 1.228 RESID 98 (E): H 9.300 9.300 9.023 0.277 RESID 99 (L): N 128.600 128.600 123.548 5.052 RESID 99 (L): HA 5.080 5.080 4.665 0.415 RESID 99 (L): C 175.100 175.100 174.660 0.440 RESID 99 (L): CA 52.700 52.700 53.599 -0.899 RESID 99 (L): CB 46.400 46.400 44.812 1.588 RESID 99 (L): H 9.330 9.330 8.450 0.880 RESID 100 (R): N 124.700 124.700 127.333 -2.633 RESID 100 (R): HA 5.390 5.390 4.936 0.454 RESID 100 (R): C 175.400 175.400 174.109 1.291 RESID 100 (R): CA 54.600 54.600 54.810 -0.210 RESID 100 (R): CB 34.100 34.100 33.266 0.834 RESID 100 (R): H 9.430 9.430 8.484 0.946 RESID 101 (L): N 122.900 122.900 128.500 -5.600 RESID 101 (L): HA 5.620 5.620 5.677 -0.057 RESID 101 (L): C 177.100 177.100 175.143 1.957 RESID 101 (L): CA 53.000 53.000 53.643 -0.643 RESID 101 (L): CB 44.900 44.900 45.734 -0.834 RESID 101 (L): H 9.120 9.120 8.792 0.328 RESID 102 (S): N 113.800 113.800 116.622 -2.822 RESID 102 (S): HA 4.690 4.690 4.834 -0.144 RESID 102 (S): C 172.700 172.700 172.904 -0.204 RESID 102 (S): CA 57.000 57.000 57.154 -0.154 RESID 102 (S): CB 65.700 65.700 66.477 -0.777 RESID 102 (S): H 8.770 8.770 8.468 0.302 RESID 103 (E): N 123.400 123.400 124.198 -0.798 RESID 103 (E): HA 4.440 4.440 4.335 0.105 RESID 103 (E): C 176.600 176.600 176.295 0.305 RESID 103 (E): CA 57.500 57.500 57.639 -0.139 RESID 103 (E): CB 30.200 30.200 30.193 0.007 RESID 103 (E): H 9.200 9.200 8.759 0.441 RESID 104 (E): N 126.500 126.500 125.215 1.285 RESID 104 (E): HA 4.450 4.450 4.452 -0.002 RESID 104 (E): C 175.600 175.600 176.802 -1.202 RESID 104 (E): CA 55.700 55.700 55.824 -0.124 RESID 104 (E): CB 31.300 31.300 30.793 0.507 RESID 104 (E): H 8.110 8.110 8.261 -0.151 RESID 105 (G): N 118.000 118.000 119.226 -1.226 RESID 105 (G): C 174.700 174.700 174.522 0.178 RESID 105 (G): CA 47.100 47.100 46.827 0.273 RESID 105 (G): H 9.030 9.030 8.722 0.308 RESID 106 (D): N 126.200 126.200 125.066 1.134 RESID 106 (D): HA 4.750 4.750 4.748 0.002 RESID 106 (D): C 175.600 175.600 176.678 -1.078 RESID 106 (D): CA 54.300 54.300 53.414 0.886 RESID 106 (D): CB 40.800 40.800 41.828 -1.028 RESID 106 (D): H 8.800 8.800 8.422 0.378 RESID 107 (G): N 109.500 109.500 108.208 1.292 RESID 107 (G): C 174.400 174.400 173.369 1.031 RESID 107 (G): CA 44.800 44.800 44.690 0.111 RESID 107 (G): H 8.040 8.040 8.030 0.010 RESID 108 (T): N 120.400 120.400 115.907 4.493 RESID 108 (T): HA 4.970 4.970 4.959 0.011 RESID 108 (T): C 173.000 173.000 173.093 -0.093 RESID 108 (T): CA 63.500 63.500 62.245 1.255 RESID 108 (T): CB 73.000 73.000 71.718 1.282 RESID 108 (T): H 9.010 9.010 8.327 0.683 RESID 109 (L): N 129.000 129.000 129.945 -0.945 RESID 109 (L): HA 4.790 4.790 4.775 0.015 RESID 109 (L): C 173.500 173.500 174.239 -0.739 RESID 109 (L): CA 54.300 54.300 54.220 0.080 RESID 109 (L): CB 42.900 42.900 43.707 -0.807 RESID 109 (L): H 9.410 9.410 9.011 0.399 RESID 110 (L): N 132.200 132.200 129.180 3.020 RESID 110 (L): HA 4.820 4.820 5.309 -0.489 RESID 110 (L): C 174.100 174.100 174.955 -0.855 RESID 110 (L): CA 54.900 54.900 53.565 1.335 RESID 110 (L): CB 45.300 45.300 44.271 1.029 RESID 110 (L): H 9.430 9.430 8.799 0.631 RESID 111 (E): N 125.800 125.800 126.943 -1.143 RESID 111 (E): HA 5.530 5.530 4.842 0.688 RESID 111 (E): C 173.500 173.500 174.926 -1.426 RESID 111 (E): CA 54.500 54.500 54.781 -0.281 RESID 111 (E): CB 33.100 33.100 31.187 1.913 RESID 111 (E): H 8.970 8.970 9.019 -0.049 RESID 112 (L): N 127.300 127.300 128.327 -1.027 RESID 112 (L): HA 5.030 5.030 4.853 0.177 RESID 112 (L): C 173.700 173.700 174.848 -1.148 RESID 112 (L): CA 53.200 53.200 53.432 -0.232 RESID 112 (L): CB 45.400 45.400 43.640 1.760 RESID 112 (L): H 8.950 8.950 8.629 0.321 RESID 113 (E): N 127.900 127.900 128.676 -0.776 RESID 113 (E): HA 5.750 5.750 5.090 0.660 RESID 113 (E): C 174.200 174.200 174.571 -0.371 RESID 113 (E): CA 52.900 52.900 54.416 -1.516 RESID 113 (E): CB 33.300 33.300 32.027 1.273 RESID 113 (E): H 9.350 9.350 8.457 0.893 RESID 114 (H): N 128.200 128.200 127.071 1.129 RESID 114 (H): HA 5.240 5.240 4.724 0.516 RESID 114 (H): C 173.900 173.900 172.953 0.947 RESID 114 (H): CA 54.300 54.300 54.180 0.120 RESID 114 (H): CB 34.600 34.600 32.704 1.896 RESID 114 (H): H 8.770 8.770 8.629 0.141 RESID 115 (A): N 128.600 128.600 131.223 -2.623 RESID 115 (A): HA 5.150 5.150 5.454 -0.304 RESID 115 (A): C 175.400 175.400 175.894 -0.494 RESID 115 (A): CA 50.100 50.100 50.342 -0.242 RESID 115 (A): CB 22.500 22.500 20.633 1.867 RESID 115 (A): H 9.360 9.360 8.593 0.767 RESID 116 (T): N 115.800 115.800 118.286 -2.486 RESID 116 (T): HA 4.960 4.960 4.694 0.266 RESID 116 (T): C 172.200 172.200 174.983 -2.783 RESID 116 (T): CA 58.800 58.800 60.559 -1.759 RESID 116 (T): CB 69.200 69.200 71.490 -2.291 RESID 116 (T): H 8.760 8.760 8.358 0.402 RESID 117 (T): N 116.000 116.000 120.280 -4.280 RESID 117 (T): HA 4.390 4.390 4.294 0.096 RESID 117 (T): C 174.400 174.400 174.689 -0.289 RESID 117 (T): CA 62.900 62.900 64.458 -1.558 RESID 117 (T): CB 68.800 68.800 68.926 -0.126 RESID 117 (T): H 8.460 8.460 8.707 -0.247 RESID 118 (S): N 116.400 116.400 117.878 -1.478 RESID 118 (S): HA 4.890 4.890 4.670 0.220 RESID 118 (S): C 174.700 174.700 174.257 0.443 RESID 118 (S): CA 55.400 55.400 57.175 -1.775 RESID 118 (S): CB 63.000 63.000 63.837 -0.838 RESID 118 (S): H 7.730 7.730 7.486 0.244 RESID 119 (E): N 130.300 130.300 127.200 3.100 RESID 119 (E): HA 3.940 3.940 3.902 0.038 RESID 119 (E): C 178.400 178.400 178.309 0.091 RESID 119 (E): CA 59.900 59.900 60.319 -0.419 RESID 119 (E): CB 29.700 29.700 29.443 0.257 RESID 119 (E): H 9.000 9.000 9.172 -0.172 RESID 120 (Q): N 117.300 117.300 117.919 -0.619 RESID 120 (Q): HA 4.120 4.120 4.095 0.025 RESID 120 (Q): C 177.900 177.900 177.946 -0.046 RESID 120 (Q): CA 58.400 58.400 58.812 -0.412 RESID 120 (Q): CB 28.000 28.000 27.621 0.379 RESID 120 (Q): H 8.410 8.410 8.741 -0.331 RESID 121 (M): N 118.300 118.300 120.111 -1.811 RESID 121 (M): HA 4.240 4.240 4.037 0.203 RESID 121 (M): C 176.400 176.400 178.097 -1.697 RESID 121 (M): CA 57.300 57.300 58.550 -1.250 RESID 121 (M): CB 32.400 32.400 31.843 0.557 RESID 121 (M): H 7.640 7.640 8.180 -0.540 RESID 122 (L): N 118.700 118.700 119.318 -0.618 RESID 122 (L): HA 3.630 3.630 3.748 -0.118 RESID 122 (L): C 177.100 177.100 179.207 -2.107 RESID 122 (L): CA 58.300 58.300 57.683 0.617 RESID 122 (L): CB 41.900 41.900 41.741 0.159 RESID 122 (L): H 7.470 7.470 7.776 -0.306 RESID 123 (V): N 114.600 114.600 119.192 -4.592 RESID 123 (V): HA 3.360 3.360 3.500 -0.140 RESID 123 (V): C 176.700 176.700 177.827 -1.127 RESID 123 (V): CA 66.600 66.600 66.862 -0.262 RESID 123 (V): CB 31.800 31.800 31.498 0.302 RESID 123 (V): H 7.040 7.040 7.558 -0.518 RESID 124 (E): N 116.700 116.700 120.159 -3.459 RESID 124 (E): HA 3.900 3.900 3.944 -0.044 RESID 124 (E): C 180.700 180.700 179.012 1.688 RESID 124 (E): CA 59.300 59.300 60.036 -0.736 RESID 124 (E): CB 29.900 29.900 29.704 0.196 RESID 124 (E): H 7.200 7.200 8.216 -1.016 RESID 125 (V): N 114.700 114.700 113.644 1.056 RESID 125 (V): HA 3.930 3.930 3.903 0.027 RESID 125 (V): C 177.900 177.900 177.946 -0.046 RESID 125 (V): CA 63.800 63.800 64.733 -0.933 RESID 125 (V): CB 30.400 30.400 30.893 -0.493 RESID 125 (V): H 8.620 8.620 7.904 0.716 RESID 126 (G): N 112.200 112.200 108.794 3.406 RESID 126 (G): C 174.800 174.800 175.423 -0.623 RESID 126 (G): CA 47.200 47.200 46.553 0.646 RESID 126 (G): H 7.750 7.750 7.692 0.058 RESID 127 (V): N 119.100 119.100 122.399 -3.299 RESID 127 (V): HA 3.510 3.510 3.853 -0.343 RESID 127 (V): C 179.100 179.100 177.993 1.107 RESID 127 (V): CA 67.400 67.400 65.409 1.991 RESID 127 (V): CB 32.500 32.500 31.819 0.681 RESID 127 (V): H 7.680 7.680 7.693 -0.013 RESID 128 (G): N 106.300 106.300 107.909 -1.609 RESID 128 (G): C 177.900 177.900 175.905 1.995 RESID 128 (G): CA 47.300 47.300 47.376 -0.076 RESID 128 (G): H 8.210 8.210 8.222 -0.012 RESID 129 (W): N 122.500 122.500 121.637 0.863 RESID 129 (W): HA 4.890 4.890 4.328 0.562 RESID 129 (W): C 179.100 179.100 178.387 0.713 RESID 129 (W): CA 59.800 59.800 60.205 -0.404 RESID 129 (W): CB 30.100 30.100 29.377 0.723 RESID 129 (W): H 8.880 8.880 7.880 1.000 RESID 130 (E): N 119.000 119.000 118.778 0.222 RESID 130 (E): HA 4.020 4.020 4.019 0.001 RESID 130 (E): C 179.300 179.300 179.140 0.160 RESID 130 (E): CA 62.900 62.900 59.362 3.538 RESID 130 (E): CB 30.600 30.600 29.548 1.052 RESID 130 (E): H 8.210 8.210 7.844 0.366 RESID 131 (M): N 117.100 117.100 119.236 -2.136 RESID 131 (M): HA 4.330 4.330 4.368 -0.038 RESID 131 (M): C 178.500 178.500 177.981 0.519 RESID 131 (M): CA 57.700 57.700 58.991 -1.291 RESID 131 (M): CB 30.600 30.600 32.888 -2.288 RESID 131 (M): H 8.210 8.210 8.382 -0.172 RESID 132 (A): N 121.400 121.400 123.904 -2.504 RESID 132 (A): HA 4.720 4.720 4.572 0.148 RESID 132 (A): C 180.900 180.900 180.230 0.670 RESID 132 (A): CA 55.700 55.700 55.185 0.515 RESID 132 (A): CB 18.200 18.200 18.719 -0.519 RESID 132 (A): H 7.910 7.910 7.918 -0.008 RESID 133 (L): N 117.200 117.200 118.979 -1.779 RESID 133 (L): HA 4.150 4.150 3.884 0.266 RESID 133 (L): C 180.300 180.300 179.218 1.082 RESID 133 (L): CA 57.300 57.300 58.188 -0.888 RESID 133 (L): CB 40.600 40.600 40.242 0.358 RESID 133 (L): H 9.190 9.190 8.752 0.438 RESID 134 (D): N 122.600 122.600 119.184 3.416 RESID 134 (D): HA 4.580 4.580 4.299 0.281 RESID 134 (D): C 179.900 179.900 178.912 0.988 RESID 134 (D): CA 57.800 57.800 57.632 0.168 RESID 134 (D): CB 39.800 39.800 40.808 -1.008 RESID 134 (D): H 7.930 7.930 8.048 -0.118 RESID 135 (F): N 119.300 119.300 117.572 1.728 RESID 135 (F): HA 4.580 4.580 4.390 0.190 RESID 135 (F): C 178.000 178.000 178.039 -0.039 RESID 135 (F): CA 61.700 61.700 60.678 1.022 RESID 135 (F): CB 39.400 39.400 39.033 0.367 RESID 135 (F): H 7.690 7.690 7.916 -0.226 RESID 136 (L): N 124.400 124.400 122.116 2.284 RESID 136 (L): HA 3.200 3.200 4.276 -1.076 RESID 136 (L): C 178.800 178.800 178.228 0.572 RESID 136 (L): CA 58.400 58.400 56.696 1.704 RESID 136 (L): CB 38.800 38.800 41.025 -2.225 RESID 136 (L): H 7.930 7.930 8.338 -0.408 RESID 137 (G): N 104.200 104.200 107.429 -3.229 RESID 137 (G): C 176.100 176.100 175.945 0.155 RESID 137 (G): CA 47.900 47.900 47.140 0.760 RESID 137 (G): H 8.340 8.340 7.886 0.454 RESID 138 (M): N 119.300 119.300 121.605 -2.305 RESID 138 (M): HA 4.090 4.090 4.365 -0.275 RESID 138 (M): C 177.700 177.700 178.972 -1.272 RESID 138 (M): CA 59.400 59.400 58.939 0.461 RESID 138 (M): CB 34.500 34.500 32.614 1.886 RESID 138 (M): H 7.550 7.550 7.813 -0.263 RESID 139 (F): N 120.400 120.400 121.600 -1.200 RESID 139 (F): HA 4.380 4.380 4.298 0.082 RESID 139 (F): C 179.100 179.100 177.067 2.033 RESID 139 (F): CA 60.800 60.800 61.168 -0.368 RESID 139 (F): CB 39.200 39.200 39.155 0.045 RESID 139 (F): H 8.600 8.600 7.954 0.646 RESID 140 (I): N 121.300 121.300 116.688 4.612 RESID 140 (I): HA 3.420 3.420 3.469 -0.049 RESID 140 (I): C 177.500 177.500 177.273 0.227 RESID 140 (I): CA 63.100 63.100 63.721 -0.621 RESID 140 (I): CB 37.100 37.100 38.072 -0.972 RESID 140 (I): H 8.780 8.780 7.799 0.981 RESID 141 (R): N 116.500 116.500 117.122 -0.622 RESID 141 (R): HA 4.220 4.220 4.217 0.003 RESID 141 (R): C 176.700 176.700 177.082 -0.382 RESID 141 (R): CA 57.500 57.500 56.818 0.682 RESID 141 (R): CB 31.500 31.500 31.048 0.452 RESID 141 (R): H 7.730 7.730 7.918 -0.188 RESID 142 (G): N 106.800 106.800 107.672 -0.872 RESID 142 (G): C 174.900 174.900 175.046 -0.146 RESID 142 (G): CA 45.700 45.700 45.450 0.250 RESID 142 (G): H 7.570 7.570 7.863 -0.293 RESID 143 (D): N 119.400 119.400 119.366 0.034 RESID 143 (D): HA 4.780 4.780 4.566 0.214 RESID 143 (D): C 175.400 175.400 177.293 -1.893 RESID 143 (D): CA 54.200 54.200 55.413 -1.213 RESID 143 (D): CB 42.100 42.100 41.162 0.938 RESID 143 (D): H 8.290 8.290 7.957 0.333 RESID 144 (L): N 121.300 121.300 123.451 -2.151 RESID 144 (L): HA 4.810 4.810 4.523 0.287 RESID 144 (L): CA 52.800 52.800 54.465 -1.665 RESID 144 (L): CB 42.500 42.500 41.912 0.588 RESID 144 (L): H 8.010 8.010 7.647 0.363 RESID 145 (P): HA 4.480 4.480 4.740 -0.260 RESID 145 (P): C 177.600 177.600 177.061 0.539 RESID 145 (P): CA 63.500 63.500 62.934 0.566 RESID 145 (P): CB 32.200 32.200 32.712 -0.512 RESID 146 (G): N 108.900 108.900 106.394 2.506 RESID 146 (G): C 174.300 174.300 173.041 1.259 RESID 146 (G): CA 45.100 45.100 44.612 0.488 RESID 146 (G): H 8.530 8.530 7.704 0.826 RESID 147 (G): N 108.800 108.800 108.343 0.457 RESID 147 (G): CA 44.500 44.500 44.349 0.151 RESID 147 (G): H 8.080 8.080 8.155 -0.075 RESID 148 (P): HA 4.440 4.440 4.178 0.262 RESID 148 (P): C 176.800 176.800 175.518 1.282 RESID 148 (P): CA 63.000 63.000 63.909 -0.909 RESID 148 (P): CB 32.100 32.100 32.588 -0.488 RESID 149 (V): N 121.400 121.400 111.014 10.386 RESID 149 (V): HA 4.390 4.390 4.354 0.036 RESID 149 (V): CA 59.800 59.800 57.747 2.053 RESID 149 (V): CB 32.600 32.600 32.188 0.412 RESID 149 (V): H 8.220 8.220 7.128 1.092 RESID 150 (P): HA 4.380 4.380 4.653 -0.273 RESID 150 (P): C 177.200 177.200 176.658 0.542 RESID 150 (P): CA 63.300 63.300 64.741 -1.441 RESID 150 (P): CB 32.100 32.100 32.812 -0.712 RESID 151 (E): N 120.700 120.700 118.301 2.399 RESID 151 (E): HA 4.170 4.170 4.352 -0.182 RESID 151 (E): CA 57.400 57.400 56.217 1.183 RESID 151 (E): CB 29.900 29.900 30.931 -1.031 RESID 151 (E): H 8.620 8.620 8.455 0.165 RESID 152 (D): N 119.900 119.900 117.001 2.899 RESID 152 (D): HA 4.570 4.570 4.592 -0.022 RESID 152 (D): C 176.000 176.000 175.131 0.869 RESID 152 (D): CA 54.200 54.200 54.762 -0.562 RESID 152 (D): CB 41.000 41.000 42.966 -1.966 RESID 152 (D): H 8.250 8.250 8.312 -0.062 RESID 153 (A): N 124.000 124.000 120.281 3.719 RESID 153 (A): HA 4.270 4.270 3.952 0.318 RESID 153 (A): C 177.400 177.400 176.712 0.688 RESID 153 (A): CA 52.700 52.700 52.869 -0.169 RESID 153 (A): CB 19.200 19.200 17.218 1.982 RESID 153 (A): H 8.040 8.040 8.041 -0.001 RESID 154 (A): N 122.600 122.600 121.626 0.974 RESID 154 (A): HA 4.260 4.260 4.460 -0.200 RESID 154 (A): C 177.900 177.900 177.258 0.642 RESID 154 (A): CA 52.600 52.600 51.346 1.254 RESID 154 (A): CB 19.300 19.300 20.080 -0.780 RESID 154 (A): H 8.190 8.190 7.921 0.269 RESID 155 (E): N 119.400 119.400 118.273 1.127 RESID 155 (E): HA 4.220 4.220 4.399 -0.179 RESID 155 (E): C 176.200 176.200 176.811 -0.611 RESID 155 (E): CA 56.500 56.500 57.500 -1.000 RESID 155 (E): CB 30.300 30.300 30.505 -0.205 RESID 155 (E): H 8.190 8.190 8.705 -0.515 RESID 156 (E): N 121.000 121.000 118.880 2.120 RESID 156 (E): HA 4.240 4.240 4.499 -0.259 RESID 156 (E): C 175.800 175.800 174.976 0.824 RESID 156 (E): CA 56.300 56.300 56.001 0.299 RESID 156 (E): CB 30.300 30.300 29.249 1.051 RESID 156 (E): H 8.230 8.230 8.277 -0.047 RESID 157 (F): N 121.400 121.400 120.623 0.777 RESID 157 (F): HA 4.590 4.590 4.595 -0.005 RESID 157 (F): C 175.100 175.100 174.781 0.319 RESID 157 (F): CA 57.700 57.700 57.468 0.232 RESID 157 (F): CB 39.900 39.900 41.650 -1.750 RESID 157 (F): H 8.240 8.240 8.015 0.225 RESID 158 (E): N 124.400 124.400 118.136 6.264 RESID 158 (E): HA 4.600 4.600 4.263 0.337 RESID 158 (E): CA 53.700 53.700 56.408 -2.708 RESID 158 (E): CB 30.400 30.400 28.550 1.850 RESID 158 (E): H 8.130 8.130 8.682 -0.552 RESID 159 (P): HA 4.460 4.460 4.378 0.082 RESID 159 (P): C 176.200 176.200 176.390 -0.190 RESID 159 (P): CA 62.800 62.800 63.109 -0.309 RESID 159 (P): CB 32.300 32.300 31.979 0.321 RESID 160 (S): N 118.600 118.600 117.076 1.524 RESID 160 (S): HA 4.780 4.780 4.508 0.272 RESID 160 (S): CA 56.200 56.200 57.346 -1.146 RESID 160 (S): CB 63.200 63.200 63.293 -0.093 RESID 160 (S): H 8.290 8.290 7.902 0.388 RESID 161 (P): HA 4.350 4.350 4.281 0.069 RESID 161 (P): C 179.400 179.400 178.766 0.634 RESID 161 (P): CA 65.500 65.500 65.599 -0.099 RESID 161 (P): CB 31.700 31.700 31.852 -0.152 RESID 162 (E): N 118.300 118.300 117.321 0.979 RESID 162 (E): HA 4.160 4.160 4.169 -0.009 RESID 162 (E): C 178.300 178.300 179.098 -0.798 RESID 162 (E): CA 59.300 59.300 58.965 0.335 RESID 162 (E): CB 29.400 29.400 28.869 0.531 RESID 162 (E): H 8.540 8.540 8.789 -0.249 RESID 163 (M): N 119.400 119.400 120.524 -1.124 RESID 163 (M): HA 4.260 4.260 4.287 -0.027 RESID 163 (M): C 179.200 179.200 177.892 1.308 RESID 163 (M): CA 58.200 58.200 57.666 0.534 RESID 163 (M): CB 32.500 32.500 32.191 0.309 RESID 163 (M): H 7.830 7.830 8.025 -0.195 RESID 164 (M): N 119.300 119.300 118.618 0.682 RESID 164 (M): HA 4.260 4.260 4.055 0.205 RESID 164 (M): C 178.600 178.600 178.737 -0.137 RESID 164 (M): CA 58.200 58.200 59.196 -0.996 RESID 164 (M): CB 31.900 31.900 32.247 -0.347 RESID 164 (M): H 8.320 8.320 7.852 0.468 RESID 165 (R): N 121.200 121.200 119.380 1.820 RESID 165 (R): HA 4.160 4.160 4.011 0.149 RESID 165 (R): C 178.800 178.800 178.579 0.221 RESID 165 (R): CA 59.400 59.400 59.085 0.315 RESID 165 (R): CB 29.900 29.900 29.329 0.571 RESID 165 (R): H 8.020 8.020 8.039 -0.019 RESID 166 (I): N 120.500 120.500 118.759 1.741 RESID 166 (I): HA 3.920 3.920 3.636 0.284 RESID 166 (I): C 178.500 178.500 178.056 0.444 RESID 166 (I): CA 64.500 64.500 65.199 -0.699 RESID 166 (I): CB 37.900 37.900 37.687 0.214 RESID 166 (I): H 8.110 8.110 7.621 0.489 RESID 167 (S): N 116.300 116.300 114.867 1.433 RESID 167 (S): HA 4.240 4.240 4.216 0.024 RESID 167 (S): C 177.300 177.300 177.024 0.276 RESID 167 (S): CA 62.500 62.500 61.411 1.089 RESID 167 (S): CB 62.800 62.800 62.919 -0.119 RESID 167 (S): H 8.290 8.290 7.756 0.534 RESID 168 (Q): N 123.300 123.300 120.627 2.673 RESID 168 (Q): HA 4.110 4.110 4.267 -0.157 RESID 168 (Q): C 178.600 178.600 178.548 0.052 RESID 168 (Q): CA 59.200 59.200 58.149 1.051 RESID 168 (Q): CB 28.000 28.000 28.197 -0.197 RESID 168 (Q): H 8.080 8.080 8.104 -0.024 RESID 169 (E): N 121.200 121.200 120.564 0.636 RESID 169 (E): HA 4.090 4.090 4.065 0.025 RESID 169 (E): C 180.500 180.500 179.249 1.251 RESID 169 (E): CA 59.500 59.500 59.117 0.383 RESID 169 (E): CB 29.700 29.700 29.249 0.451 RESID 169 (E): H 8.380 8.380 8.286 0.094 RESID 170 (R): N 120.800 120.800 119.275 1.525 RESID 170 (R): HA 4.010 4.010 4.282 -0.272 RESID 170 (R): C 178.100 178.100 179.040 -0.940 RESID 170 (R): CA 59.900 59.900 58.320 1.580 RESID 170 (R): CB 30.600 30.600 29.890 0.710 RESID 170 (R): H 8.670 8.670 7.829 0.841 RESID 171 (G): N 108.200 108.200 107.244 0.956 RESID 171 (G): C 176.600 176.600 176.436 0.164 RESID 171 (G): CA 47.800 47.800 47.056 0.744 RESID 171 (G): H 8.550 8.550 8.373 0.177 RESID 172 (E): N 121.900 121.900 121.790 0.110 RESID 172 (E): HA 4.110 4.110 4.016 0.094 RESID 172 (E): C 179.300 179.300 179.040 0.260 RESID 172 (E): CA 59.300 59.300 58.603 0.697 RESID 172 (E): CB 29.300 29.300 29.476 -0.176 RESID 172 (E): H 8.190 8.190 8.242 -0.052 RESID 173 (A): N 123.500 123.500 123.294 0.206 RESID 173 (A): HA 4.150 4.150 4.049 0.101 RESID 173 (A): C 181.500 181.500 179.141 2.359 RESID 173 (A): CA 55.000 55.000 54.793 0.207 RESID 173 (A): CB 17.100 17.100 17.962 -0.862 RESID 173 (A): H 7.800 7.800 7.631 0.169 RESID 174 (W): N 118.100 118.100 118.210 -0.110 RESID 174 (W): HA 4.540 4.540 4.317 0.223 RESID 174 (W): C 178.500 178.500 178.631 -0.131 RESID 174 (W): CA 60.600 60.600 59.974 0.626 RESID 174 (W): CB 30.800 30.800 29.249 1.551 RESID 174 (W): H 8.400 8.400 7.703 0.697 RESID 175 (A): N 121.700 121.700 122.700 -1.000 RESID 175 (A): HA 3.920 3.920 3.793 0.127 RESID 175 (A): C 179.600 179.600 178.557 1.043 RESID 175 (A): CA 55.600 55.600 54.758 0.841 RESID 175 (A): CB 17.900 17.900 17.793 0.107 RESID 175 (A): H 8.800 8.800 8.569 0.231 RESID 176 (A): N 119.000 119.000 121.146 -2.146 RESID 176 (A): HA 4.190 4.190 4.070 0.120 RESID 176 (A): C 180.300 180.300 179.343 0.957 RESID 176 (A): CA 54.800 54.800 54.877 -0.077 RESID 176 (A): CB 17.900 17.900 18.310 -0.410 RESID 176 (A): H 7.860 7.860 7.605 0.255 RESID 177 (L): N 118.500 118.500 119.095 -0.595 RESID 177 (L): HA 4.210 4.210 3.967 0.243 RESID 177 (L): C 179.400 179.400 179.043 0.357 RESID 177 (L): CA 57.600 57.600 57.719 -0.119 RESID 177 (L): CB 42.700 42.700 41.938 0.762 RESID 177 (L): H 7.460 7.460 7.889 -0.429 RESID 178 (V): N 118.500 118.500 118.316 0.184 RESID 178 (V): HA 3.660 3.660 3.636 0.024 RESID 178 (V): C 177.600 177.600 177.947 -0.347 RESID 178 (V): CA 66.000 66.000 65.362 0.637 RESID 178 (V): CB 32.400 32.400 31.907 0.493 RESID 178 (V): H 8.640 8.640 7.748 0.892 RESID 179 (H): N 116.000 116.000 116.902 -0.902 RESID 179 (H): HA 4.780 4.780 4.773 0.007 RESID 179 (H): C 175.300 175.300 176.196 -0.896 RESID 179 (H): CA 56.200 56.200 58.155 -1.955 RESID 179 (H): CB 28.500 28.500 29.463 -0.963 RESID 179 (H): H 8.150 8.150 8.066 0.084 RESID 180 (S): N 115.000 115.000 112.398 2.602 RESID 180 (S): HA 4.480 4.480 4.434 0.046 RESID 180 (S): C 175.100 175.100 175.506 -0.406 RESID 180 (S): CA 59.500 59.500 59.734 -0.234 RESID 180 (S): CB 64.000 64.000 64.188 -0.188 RESID 180 (S): H 7.820 7.820 7.654 0.166 RESID 181 (G): N 111.100 111.100 108.695 2.405 RESID 181 (G): C 173.400 173.400 174.300 -0.900 RESID 181 (G): CA 45.500 45.500 45.431 0.069 RESID 181 (G): H 8.330 8.330 7.940 0.390 N HA C CA CB H RESID 3 (S): -2.064 0.052 0.469 1.282 0.151 0.476 RESID 4 (G): 0.824 ----- 0.491 0.256 ----- -0.175 RESID 5 (Q): 0.744 0.056 0.651 0.289 0.969 0.841 RESID 6 (A): 0.339 -0.151 1.197 0.377 -0.925 0.013 RESID 7 (T): 2.593 -0.651 -0.861 1.091 1.283 0.341 RESID 8 (E): 0.117 -0.009 -0.797 0.486 0.074 0.085 RESID 9 (R): -2.738 0.475 -0.657 -1.500 0.392 -0.581 RESID 10 (A): -0.054 -0.128 -1.307 -0.500 1.252 0.804 RESID 11 (L): -1.195 0.359 1.791 -0.485 -1.669 -0.025 RESID 12 (G): 5.719 ----- 3.253 -0.762 ----- 0.005 RESID 13 (R): -0.787 0.289 0.336 0.269 0.605 -0.319 RESID 14 (R): -5.619 -0.106 -0.739 -0.184 1.189 0.211 RESID 15 (T): -0.127 -0.029 -0.676 1.093 -0.471 0.419 RESID 16 (I): 0.246 0.071 ----- 2.139 0.394 0.237 RESID 17 (P): ----- -0.047 0.976 1.710 -0.495 ----- RESID 18 (A): -3.896 -0.049 -0.441 0.508 0.028 -0.067 RESID 19 (G): 1.410 ----- -0.132 -0.396 ----- 0.652 RESID 20 (E): -0.525 0.105 -0.152 0.599 -0.128 -0.255 RESID 21 (A): 1.711 0.211 0.552 -0.767 1.858 0.674 RESID 22 (R): 2.401 0.243 -2.082 0.604 -1.249 0.067 RESID 23 (S): -0.490 0.073 0.968 -1.575 1.203 -0.402 RESID 24 (I): -8.786 0.427 0.944 -2.088 1.231 -0.546 RESID 25 (I): -5.526 0.328 -0.075 0.933 1.302 0.749 RESID 26 (I): -0.554 0.207 -0.032 -0.839 3.981 0.721 RESID 27 (R): -3.935 0.337 0.556 -0.694 0.530 -0.080 RESID 28 (Q): 0.953 -0.519 -1.459 -0.238 1.538 0.519 RESID 29 (R): -2.314 0.278 -0.353 -0.021 1.246 0.458 RESID 30 (Y): -4.184 0.025 -0.920 -0.683 2.390 0.309 RESID 31 (D): 0.880 0.329 -0.484 -0.700 -0.529 0.271 RESID 32 (A): 0.010 -0.029 ----- 0.168 -0.281 0.051 RESID 33 (P): ----- 0.119 0.685 -0.559 0.013 ----- RESID 34 (V): 3.748 0.206 -0.350 0.036 0.401 -0.014 RESID 35 (D): -2.672 0.079 0.411 -0.555 0.005 -0.205 RESID 36 (E): -0.544 0.078 0.392 -0.457 0.581 -0.718 RESID 37 (V): 1.618 -0.140 -0.609 -0.170 -0.240 0.035 RESID 38 (W): -0.970 -0.219 2.042 0.133 -0.001 0.817 RESID 39 (S): 0.244 -0.240 -1.074 0.865 -0.468 0.166 RESID 40 (A): -1.462 -0.251 -2.130 -0.001 0.388 -0.503 RESID 41 (C): -4.939 -0.192 -3.938 -0.197 2.384 -0.764 RESID 42 (T): -12.700 0.038 -1.230 0.530 2.205 -0.727 RESID 43 (D): -1.868 0.367 ----- -1.678 -0.468 0.232 RESID 44 (P): ----- -0.149 -1.804 0.771 0.541 ----- RESID 45 (N): -4.892 -0.131 -1.825 -1.071 0.358 0.270 RESID 46 (R): -1.649 0.215 -1.761 0.009 1.905 -0.101 RESID 47 (I): 0.857 -0.034 0.219 -0.070 1.870 0.825 RESID 48 (N): -4.152 -0.562 -1.154 -0.578 0.017 -0.694 RESID 49 (R): -4.837 0.113 -2.523 -2.545 0.142 -0.203 RESID 50 (W): -2.813 -0.017 -3.741 -0.868 1.959 -0.512 RESID 51 (F): 6.427 0.181 -2.159 -1.504 -2.486 0.770 RESID 52 (I): 6.786 -0.156 -2.469 -0.454 3.223 -0.840 RESID 53 (E): 2.316 -0.330 ----- 0.866 2.667 0.040 RESID 54 (P): ----- 0.326 -0.402 0.266 0.203 ----- RESID 55 (K): -5.242 0.457 -0.429 -1.697 3.884 -0.078 RESID 56 (G): -3.554 ----- -2.126 0.003 ----- 0.858 RESID 57 (D): 2.106 0.164 -1.539 -3.712 -0.868 -0.656 RESID 58 (L): 7.927 0.275 -1.949 -1.267 -2.101 0.585 RESID 59 (R): 4.800 0.073 ----- 0.869 -1.168 0.525 RESID 60 (E): -0.098 -0.216 0.003 2.286 1.038 0.468 RESID 61 (G): 2.047 ----- 0.607 0.899 ----- 0.221 RESID 62 (G): -0.402 ----- 1.886 -0.466 ----- 0.769 RESID 63 (N): 1.707 0.543 -1.991 0.329 -0.224 0.490 RESID 64 (F): -0.414 0.096 -0.809 0.825 1.838 0.612 RESID 65 (A): 0.581 -0.031 0.504 0.711 1.218 0.818 RESID 66 (L): 0.074 -0.131 -1.462 -1.185 -0.524 0.146 RESID 67 (Q): 7.845 -0.322 -0.050 1.620 -1.065 0.095 RESID 68 (G): -0.012 ----- -0.268 0.114 ----- -0.026 RESID 69 (N): 6.371 -0.236 0.374 -0.514 2.171 -0.043 RESID 70 (A): 7.076 -0.280 -0.503 1.314 -2.452 1.191 RESID 71 (S): -3.146 -0.237 -2.418 0.001 1.686 -0.180 RESID 72 (G): -3.117 ----- 0.458 2.058 ----- -0.805 RESID 73 (D): -0.468 0.544 1.540 -0.857 -1.136 0.742 RESID 74 (I): -4.486 0.092 -0.779 1.732 -0.210 -0.117 RESID 75 (L): 5.693 -0.026 1.224 0.514 -0.223 0.643 RESID 76 (R): -0.429 -0.199 0.552 -0.105 0.702 0.436 RESID 77 (C): 5.856 0.131 -2.898 -2.701 3.186 1.633 RESID 78 (E): 2.522 0.111 ----- -0.771 -0.884 0.493 RESID 79 (P): ----- -0.468 ----- -0.342 0.690 ----- RESID 80 (P): ----- -1.486 -5.144 1.559 -1.308 ----- RESID 81 (R): -4.459 0.338 -0.113 -0.151 2.945 -0.068 RESID 82 (R): 7.027 0.336 -1.173 0.602 0.106 -0.475 RESID 83 (L): 7.438 0.153 -0.579 -0.657 1.727 0.441 RESID 84 (T): 0.707 0.231 0.396 0.861 -0.125 0.877 RESID 85 (I): -0.881 0.223 0.748 0.742 -0.836 0.636 RESID 86 (S): 1.272 0.105 -1.807 0.193 0.436 0.650 RESID 87 (W): -5.256 0.073 0.981 1.523 -0.605 -0.582 RESID 88 (V): 2.405 0.210 0.945 -0.282 2.198 1.048 RESID 89 (Y): 1.202 -0.338 -1.919 0.858 -0.250 0.727 RESID 90 (E): 3.935 0.057 -0.608 1.019 1.580 -0.014 RESID 91 (G): 0.391 ----- -0.403 -0.699 ----- 0.498 RESID 92 (K): -0.184 -0.024 ----- -0.675 -0.405 0.452 RESID 93 (P): ----- 0.185 0.108 -1.025 -0.722 ----- RESID 94 (D): 3.460 0.609 2.472 0.811 0.099 0.205 RESID 95 (S): 1.389 0.539 0.541 0.272 -0.177 1.121 RESID 96 (E): -1.741 0.470 -2.711 2.034 5.174 0.322 RESID 97 (V): 1.565 -0.072 -1.526 0.163 0.315 0.405 RESID 98 (E): 4.481 0.337 -1.774 -0.159 1.228 0.277 RESID 99 (L): 5.052 0.415 0.440 -0.899 1.588 0.880 RESID 100 (R): -2.633 0.454 1.291 -0.210 0.834 0.946 RESID 101 (L): -5.600 -0.057 1.957 -0.643 -0.834 0.328 RESID 102 (S): -2.822 -0.144 -0.204 -0.154 -0.777 0.302 RESID 103 (E): -0.798 0.105 0.305 -0.139 0.007 0.441 RESID 104 (E): 1.285 -0.002 -1.202 -0.124 0.507 -0.151 RESID 105 (G): -1.226 ----- 0.178 0.273 ----- 0.308 RESID 106 (D): 1.134 0.002 -1.078 0.886 -1.028 0.378 RESID 107 (G): 1.292 ----- 1.031 0.111 ----- 0.010 RESID 108 (T): 4.493 0.011 -0.093 1.255 1.282 0.683 RESID 109 (L): -0.945 0.015 -0.739 0.080 -0.807 0.399 RESID 110 (L): 3.020 -0.489 -0.855 1.335 1.029 0.631 RESID 111 (E): -1.143 0.688 -1.426 -0.281 1.913 -0.049 RESID 112 (L): -1.027 0.177 -1.148 -0.232 1.760 0.321 RESID 113 (E): -0.776 0.660 -0.371 -1.516 1.273 0.893 RESID 114 (H): 1.129 0.516 0.947 0.120 1.896 0.141 RESID 115 (A): -2.623 -0.304 -0.494 -0.242 1.867 0.767 RESID 116 (T): -2.486 0.266 -2.783 -1.759 -2.291 0.402 RESID 117 (T): -4.280 0.096 -0.289 -1.558 -0.126 -0.247 RESID 118 (S): -1.478 0.220 0.443 -1.775 -0.838 0.244 RESID 119 (E): 3.100 0.038 0.091 -0.419 0.257 -0.172 RESID 120 (Q): -0.619 0.025 -0.046 -0.412 0.379 -0.331 RESID 121 (M): -1.811 0.203 -1.697 -1.250 0.557 -0.540 RESID 122 (L): -0.618 -0.118 -2.107 0.617 0.159 -0.306 RESID 123 (V): -4.592 -0.140 -1.127 -0.262 0.302 -0.518 RESID 124 (E): -3.459 -0.044 1.688 -0.736 0.196 -1.016 RESID 125 (V): 1.056 0.027 -0.046 -0.933 -0.493 0.716 RESID 126 (G): 3.406 ----- -0.623 0.646 ----- 0.058 RESID 127 (V): -3.299 -0.343 1.107 1.991 0.681 -0.013 RESID 128 (G): -1.609 ----- 1.995 -0.076 ----- -0.012 RESID 129 (W): 0.863 0.562 0.713 -0.404 0.723 1.000 RESID 130 (E): 0.222 0.001 0.160 3.538 1.052 0.366 RESID 131 (M): -2.136 -0.038 0.519 -1.291 -2.288 -0.172 RESID 132 (A): -2.504 0.148 0.670 0.515 -0.519 -0.008 RESID 133 (L): -1.779 0.266 1.082 -0.888 0.358 0.438 RESID 134 (D): 3.416 0.281 0.988 0.168 -1.008 -0.118 RESID 135 (F): 1.728 0.190 -0.039 1.022 0.367 -0.226 RESID 136 (L): 2.284 -1.076 0.572 1.704 -2.225 -0.408 RESID 137 (G): -3.229 ----- 0.155 0.760 ----- 0.454 RESID 138 (M): -2.305 -0.275 -1.272 0.461 1.886 -0.263 RESID 139 (F): -1.200 0.082 2.033 -0.368 0.045 0.646 RESID 140 (I): 4.612 -0.049 0.227 -0.621 -0.972 0.981 RESID 141 (R): -0.622 0.003 -0.382 0.682 0.452 -0.188 RESID 142 (G): -0.872 ----- -0.146 0.250 ----- -0.293 RESID 143 (D): 0.034 0.214 -1.893 -1.213 0.938 0.333 RESID 144 (L): -2.151 0.287 ----- -1.665 0.588 0.363 RESID 145 (P): ----- -0.260 0.539 0.566 -0.512 ----- RESID 146 (G): 2.506 ----- 1.259 0.488 ----- 0.826 RESID 147 (G): 0.457 ----- ----- 0.151 ----- -0.075 RESID 148 (P): ----- 0.262 1.282 -0.909 -0.488 ----- RESID 149 (V): 10.386 0.036 ----- 2.053 0.412 1.092 RESID 150 (P): ----- -0.273 0.542 -1.441 -0.712 ----- RESID 151 (E): 2.399 -0.182 ----- 1.183 -1.031 0.165 RESID 152 (D): 2.899 -0.022 0.869 -0.562 -1.966 -0.062 RESID 153 (A): 3.719 0.318 0.688 -0.169 1.982 -0.001 RESID 154 (A): 0.974 -0.200 0.642 1.254 -0.780 0.269 RESID 155 (E): 1.127 -0.179 -0.611 -1.000 -0.205 -0.515 RESID 156 (E): 2.120 -0.259 0.824 0.299 1.051 -0.047 RESID 157 (F): 0.777 -0.005 0.319 0.232 -1.750 0.225 RESID 158 (E): 6.264 0.337 ----- -2.708 1.850 -0.552 RESID 159 (P): ----- 0.082 -0.190 -0.309 0.321 ----- RESID 160 (S): 1.524 0.272 ----- -1.146 -0.093 0.388 RESID 161 (P): ----- 0.069 0.634 -0.099 -0.152 ----- RESID 162 (E): 0.979 -0.009 -0.798 0.335 0.531 -0.249 RESID 163 (M): -1.124 -0.027 1.308 0.534 0.309 -0.195 RESID 164 (M): 0.682 0.205 -0.137 -0.996 -0.347 0.468 RESID 165 (R): 1.820 0.149 0.221 0.315 0.571 -0.019 RESID 166 (I): 1.741 0.284 0.444 -0.699 0.214 0.489 RESID 167 (S): 1.433 0.024 0.276 1.089 -0.119 0.534 RESID 168 (Q): 2.673 -0.157 0.052 1.051 -0.197 -0.024 RESID 169 (E): 0.636 0.025 1.251 0.383 0.451 0.094 RESID 170 (R): 1.525 -0.272 -0.940 1.580 0.710 0.841 RESID 171 (G): 0.956 ----- 0.164 0.744 ----- 0.177 RESID 172 (E): 0.110 0.094 0.260 0.697 -0.176 -0.052 RESID 173 (A): 0.206 0.101 2.359 0.207 -0.862 0.169 RESID 174 (W): -0.110 0.223 -0.131 0.626 1.551 0.697 RESID 175 (A): -1.000 0.127 1.043 0.841 0.107 0.231 RESID 176 (A): -2.146 0.120 0.957 -0.077 -0.410 0.255 RESID 177 (L): -0.595 0.243 0.357 -0.119 0.762 -0.429 RESID 178 (V): 0.184 0.024 -0.347 0.637 0.493 0.892 RESID 179 (H): -0.902 0.007 -0.896 -1.955 -0.963 0.084 RESID 180 (S): 2.602 0.046 -0.406 -0.234 -0.188 0.166 RESID 181 (G): 2.405 ----- -0.900 0.069 ----- 0.390 DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 168 Average Difference: -0.192 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 199 Average Difference: -0.066 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 166 Average Difference: 0.205 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 180 Average Difference: 0.000 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 161 Average Difference: -0.360 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 168 Average Difference: -0.197 +/- 0.477 ppm