For BMRB entry 25281: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 110.319 1.961 RESID 2 (G): CA 44.830 44.830 44.723 0.107 RESID 2 (G): H 8.460 8.460 8.208 0.252 RESID 3 (E): N 118.460 118.460 121.261 -2.801 RESID 3 (E): CA 56.840 56.840 56.529 0.311 RESID 3 (E): CB 29.980 29.980 30.290 -0.310 RESID 3 (E): H 7.630 7.630 8.417 -0.787 RESID 4 (S): N 119.000 119.000 116.609 2.391 RESID 4 (S): CA 57.280 57.280 57.414 -0.134 RESID 4 (S): CB 65.860 65.860 66.196 -0.336 RESID 4 (S): H 8.820 8.820 8.209 0.611 RESID 5 (S): N 118.300 118.300 116.387 1.913 RESID 5 (S): CA 57.560 57.560 57.556 0.004 RESID 5 (S): CB 65.480 65.480 66.186 -0.706 RESID 5 (S): H 8.700 8.700 7.916 0.784 RESID 6 (I): N 123.240 123.240 118.113 5.127 RESID 6 (I): CA 54.110 54.110 59.525 -5.415 RESID 6 (I): CB 33.870 33.870 42.330 -8.460 RESID 6 (I): H 9.080 9.080 7.992 1.088 RESID 7 (S): N 116.100 116.100 116.446 -0.346 RESID 7 (S): CA 57.130 57.130 57.290 -0.160 RESID 7 (S): CB 65.710 65.710 65.586 0.124 RESID 7 (S): H 8.570 8.570 8.154 0.416 RESID 8 (I): N 114.140 114.140 118.540 -4.400 RESID 8 (I): CA 58.460 58.460 58.713 -0.253 RESID 8 (I): CB 40.880 40.880 41.879 -0.999 RESID 8 (I): H 8.300 8.300 8.638 -0.338 RESID 9 (G): N 109.200 109.200 108.018 1.182 RESID 9 (G): CA 45.550 45.550 45.768 -0.218 RESID 9 (G): H 9.060 9.060 7.855 1.205 RESID 10 (Y): N 121.410 121.410 119.512 1.898 RESID 10 (Y): CA 56.970 56.970 57.056 -0.086 RESID 10 (Y): CB 41.520 41.520 41.728 -0.208 RESID 10 (Y): H 8.870 8.870 8.161 0.709 RESID 11 (A): N 125.250 125.250 124.135 1.115 RESID 11 (A): CA 48.740 48.740 50.059 -1.319 RESID 11 (A): CB 21.610 21.610 22.056 -0.446 RESID 11 (A): H 7.210 7.210 8.092 -0.882 RESID 12 (Q): N 119.180 119.180 121.639 -2.459 RESID 12 (Q): CA 54.690 54.690 54.761 -0.071 RESID 12 (Q): CB 32.000 32.000 33.548 -1.548 RESID 12 (Q): H 8.330 8.330 8.108 0.222 RESID 13 (S): N 122.790 122.790 117.841 4.949 RESID 13 (S): CA 57.780 57.780 56.959 0.821 RESID 13 (S): CB 64.540 64.540 64.571 -0.031 RESID 13 (S): H 8.610 8.610 8.751 -0.141 RESID 14 (R): N 121.140 121.140 129.437 -8.297 RESID 14 (R): CA 54.960 54.960 55.601 -0.641 RESID 14 (R): CB 32.370 32.370 32.839 -0.469 RESID 14 (R): H 8.520 8.520 8.598 -0.078 RESID 15 (V): N 115.890 115.890 122.369 -6.479 RESID 15 (V): CA 60.970 60.970 60.684 0.286 RESID 15 (V): CB 34.320 34.320 34.962 -0.643 RESID 15 (V): H 8.440 8.440 7.969 0.471 RESID 16 (K): N 126.010 126.010 125.599 0.411 RESID 16 (K): CA 55.120 55.120 56.074 -0.954 RESID 16 (K): CB 34.350 34.350 32.564 1.786 RESID 16 (K): H 8.850 8.850 8.691 0.159 RESID 17 (E): N 119.140 119.140 124.479 -5.339 RESID 17 (E): CA 54.460 54.460 54.897 -0.437 RESID 17 (E): CB 33.430 33.430 31.331 2.099 RESID 17 (E): H 8.030 8.030 8.607 -0.577 RESID 18 (D): N 120.280 120.280 120.752 -0.472 RESID 18 (D): CA 56.500 56.500 53.589 2.911 RESID 18 (D): CB 33.780 33.780 40.320 -6.540 RESID 18 (D): H 8.120 8.120 8.530 -0.410 RESID 19 (G): N 118.750 118.750 111.199 7.551 RESID 19 (G): CA 44.130 44.130 45.017 -0.886 RESID 19 (G): H 8.430 8.430 7.689 0.741 RESID 20 (Y): N 117.080 117.080 122.465 -5.385 RESID 20 (Y): CA 60.940 60.940 58.086 2.854 RESID 20 (Y): CB 42.010 42.010 37.611 4.399 RESID 20 (Y): H 8.610 8.610 8.514 0.096 RESID 21 (K): N 127.240 127.240 123.471 3.769 RESID 21 (K): CA 56.760 56.760 57.431 -0.671 RESID 21 (K): CB 29.100 29.100 32.435 -3.335 RESID 21 (K): H 7.970 7.970 8.397 -0.427 RESID 22 (L): N 122.270 122.270 120.090 2.180 RESID 22 (L): CA 59.170 59.170 57.314 1.856 RESID 22 (L): CB 40.030 40.030 41.703 -1.673 RESID 22 (L): H 8.370 8.370 8.135 0.235 RESID 23 (D): N 114.790 114.790 113.337 1.453 RESID 23 (D): CA 51.840 51.840 53.305 -1.465 RESID 23 (D): CB 37.730 37.730 41.012 -3.282 RESID 23 (D): H 8.210 8.210 8.200 0.010 RESID 24 (K): N 115.470 115.470 114.834 0.636 RESID 24 (K): CA 58.860 58.860 57.760 1.100 RESID 24 (K): CB 28.330 28.330 30.283 -1.953 RESID 24 (K): H 9.230 9.230 7.913 1.317 RESID 25 (N): N 121.610 121.610 119.598 2.012 RESID 25 (N): CA 54.430 54.430 49.794 4.636 RESID 25 (N): CB 42.500 42.500 39.070 3.430 RESID 25 (N): H 8.150 8.150 8.040 0.110 RESID 26 (P): CA 63.340 63.340 62.502 0.838 RESID 26 (P): CB 30.940 30.940 32.993 -2.053 RESID 27 (R): N 120.730 120.730 118.081 2.649 RESID 27 (R): CA 54.340 54.340 55.480 -1.140 RESID 27 (R): CB 33.500 33.500 32.406 1.094 RESID 27 (R): H 8.290 8.290 8.370 -0.080 RESID 28 (G): N 112.000 112.000 109.236 2.764 RESID 28 (G): CA 46.940 46.940 44.710 2.230 RESID 28 (G): H 8.810 8.810 8.135 0.675 RESID 29 (F): N 121.230 121.230 117.798 3.432 RESID 29 (F): CA 55.230 55.230 56.873 -1.643 RESID 29 (F): CB 43.700 43.700 43.653 0.047 RESID 29 (F): H 8.470 8.470 8.399 0.071 RESID 30 (N): N 117.250 117.250 121.369 -4.119 RESID 30 (N): CA 50.220 50.220 52.378 -2.158 RESID 30 (N): CB 45.810 45.810 41.314 4.496 RESID 30 (N): H 8.630 8.630 8.949 -0.319 RESID 31 (L): N 128.180 128.180 126.196 1.984 RESID 31 (L): CA 53.930 53.930 53.779 0.151 RESID 31 (L): CB 45.810 45.810 44.973 0.837 RESID 31 (L): H 9.080 9.080 8.403 0.677 RESID 32 (K): N 119.980 119.980 120.891 -0.911 RESID 32 (K): CA 55.730 55.730 54.762 0.968 RESID 32 (K): CB 36.070 36.070 36.718 -0.648 RESID 32 (K): H 8.780 8.780 8.360 0.420 RESID 33 (Y): N 121.500 121.500 123.761 -2.261 RESID 33 (Y): CA 55.830 55.830 56.863 -1.033 RESID 33 (Y): CB 42.110 42.110 42.528 -0.418 RESID 33 (Y): H 8.640 8.640 8.290 0.350 RESID 34 (R): N 128.980 128.980 128.688 0.292 RESID 34 (R): CA 52.690 52.690 54.019 -1.329 RESID 34 (R): CB 34.320 34.320 34.104 0.216 RESID 34 (R): H 8.830 8.830 7.812 1.018 RESID 35 (Y): N 124.820 124.820 127.334 -2.514 RESID 35 (Y): CA 56.640 56.640 57.109 -0.469 RESID 35 (Y): CB 41.980 41.980 41.347 0.633 RESID 35 (Y): H 8.840 8.840 8.097 0.743 RESID 39 (N): N 127.690 127.690 121.477 6.213 RESID 39 (N): CA 54.850 54.850 53.271 1.579 RESID 39 (N): CB 38.290 38.290 37.413 0.876 RESID 39 (N): H 7.990 7.990 8.497 -0.507 RESID 40 (D): N 115.200 115.200 121.656 -6.456 RESID 40 (D): CA 55.210 55.210 52.994 2.216 RESID 40 (D): CB 44.010 44.010 41.772 2.238 RESID 40 (D): H 8.370 8.370 8.106 0.264 RESID 41 (W): N 124.210 124.210 119.432 4.778 RESID 41 (W): CA 55.840 55.840 56.324 -0.484 RESID 41 (W): CB 33.540 33.540 30.397 3.143 RESID 41 (W): H 9.130 9.130 7.812 1.318 RESID 42 (G): N 107.800 107.800 110.714 -2.914 RESID 42 (G): CA 45.870 45.870 44.095 1.775 RESID 42 (G): H 8.610 8.610 8.097 0.513 RESID 43 (V): N 116.260 116.260 118.273 -2.013 RESID 43 (V): CA 58.980 58.980 61.411 -2.431 RESID 43 (V): CB 35.430 35.430 34.986 0.444 RESID 43 (V): H 8.880 8.880 7.758 1.122 RESID 44 (I): N 124.720 124.720 125.599 -0.879 RESID 44 (I): CA 58.390 58.390 58.546 -0.156 RESID 44 (I): CB 42.890 42.890 42.101 0.789 RESID 44 (I): H 9.110 9.110 8.110 1.000 RESID 45 (G): N 110.610 110.610 113.618 -3.008 RESID 45 (G): CA 43.150 43.150 43.711 -0.561 RESID 45 (G): H 8.910 8.910 8.141 0.769 RESID 46 (S): N 116.210 116.210 117.891 -1.681 RESID 46 (S): CA 56.250 56.250 56.129 0.121 RESID 46 (S): CB 63.720 63.720 64.883 -1.163 RESID 46 (S): H 9.250 9.250 7.823 1.427 RESID 47 (F): N 126.400 126.400 126.565 -0.165 RESID 47 (F): CA 55.090 55.090 56.245 -1.155 RESID 47 (F): CB 42.560 42.560 42.801 -0.241 RESID 47 (F): H 8.940 8.940 8.484 0.456 RESID 48 (A): N 131.930 131.930 124.419 7.511 RESID 48 (A): CA 50.350 50.350 50.531 -0.181 RESID 48 (A): CB 21.280 21.280 22.732 -1.452 RESID 48 (A): H 8.790 8.790 8.508 0.282 RESID 49 (Q): N 116.070 116.070 122.355 -6.285 RESID 49 (Q): CA 54.110 54.110 55.009 -0.899 RESID 49 (Q): CB 31.140 31.140 33.512 -2.372 RESID 49 (Q): H 7.720 7.720 8.345 -0.625 RESID 50 (T): N 115.990 115.990 116.031 -0.041 RESID 50 (T): CA 59.270 59.270 60.660 -1.389 RESID 50 (T): CB 70.980 70.980 70.907 0.073 RESID 50 (T): H 9.470 9.470 8.389 1.081 RESID 51 (R): N 117.600 117.600 121.926 -4.326 RESID 51 (R): CA 55.350 55.350 53.917 1.433 RESID 51 (R): CB 33.610 33.610 33.575 0.035 RESID 51 (R): H 8.600 8.600 8.023 0.577 RESID 52 (R): N 121.400 121.400 122.141 -0.741 RESID 52 (R): CA 56.910 56.910 56.665 0.245 RESID 52 (R): CB 29.370 29.370 30.679 -1.309 RESID 52 (R): H 8.380 8.380 8.115 0.265 RESID 53 (G): N 111.040 111.040 116.200 -5.160 RESID 53 (G): CA 45.190 45.190 46.759 -1.569 RESID 53 (G): H 8.330 8.330 9.098 -0.768 RESID 54 (F): N 119.210 119.210 118.061 1.149 RESID 54 (F): CA 55.670 55.670 57.299 -1.629 RESID 54 (F): CB 29.220 29.220 42.529 -13.309 RESID 54 (F): H 7.720 7.720 7.811 -0.091 RESID 55 (E): N 123.470 123.470 123.817 -0.347 RESID 55 (E): CA 55.580 55.580 55.551 0.029 RESID 55 (E): CB 32.920 32.920 30.069 2.851 RESID 55 (E): H 8.400 8.400 7.475 0.925 RESID 56 (E): N 121.950 121.950 124.537 -2.587 RESID 56 (E): CA 56.690 56.690 55.400 1.290 RESID 56 (E): CB 29.450 29.450 31.798 -2.348 RESID 56 (E): H 8.500 8.500 8.505 -0.005 RESID 57 (S): N 123.330 123.330 118.376 4.954 RESID 57 (S): CA 55.090 55.090 57.465 -2.375 RESID 57 (S): CB 64.890 64.890 64.165 0.725 RESID 57 (S): H 8.640 8.640 8.491 0.149 RESID 58 (V): N 122.060 122.060 124.415 -2.355 RESID 58 (V): CA 57.660 57.660 62.035 -4.375 RESID 58 (V): CB 31.640 31.640 34.605 -2.965 RESID 58 (V): H 8.480 8.480 8.398 0.082 RESID 59 (D): N 123.390 123.390 126.514 -3.124 RESID 59 (D): CA 54.960 54.960 53.966 0.994 RESID 59 (D): CB 42.840 42.840 41.446 1.395 RESID 59 (D): H 9.360 9.360 8.521 0.839 RESID 60 (G): N 105.230 105.230 106.696 -1.466 RESID 60 (G): CA 45.130 45.130 44.486 0.644 RESID 60 (G): H 8.210 8.210 7.677 0.533 RESID 61 (F): N 121.440 121.440 120.425 1.015 RESID 61 (F): CA 57.330 57.330 57.822 -0.492 RESID 61 (F): CB 39.420 39.420 39.260 0.160 RESID 61 (F): H 8.330 8.330 8.500 -0.170 RESID 62 (K): N 119.870 119.870 123.761 -3.891 RESID 62 (K): CA 56.340 56.340 54.534 1.806 RESID 62 (K): CB 33.850 33.850 35.741 -1.891 RESID 62 (K): H 8.480 8.480 8.261 0.219 RESID 63 (L): N 125.160 125.160 123.332 1.828 RESID 63 (L): CA 56.220 56.220 57.212 -0.992 RESID 63 (L): CB 41.520 41.520 41.158 0.362 RESID 63 (L): H 8.910 8.910 8.800 0.110 RESID 64 (I): N 119.660 119.660 120.710 -1.050 RESID 64 (I): CA 62.420 62.420 64.758 -2.338 RESID 64 (I): CB 37.700 37.700 37.757 -0.057 RESID 64 (I): H 8.210 8.210 7.805 0.405 RESID 65 (D): N 117.080 117.080 119.690 -2.610 RESID 65 (D): CA 57.420 57.420 56.324 1.096 RESID 65 (D): CB 38.350 38.350 40.534 -2.184 RESID 65 (D): H 7.710 7.710 8.448 -0.738 RESID 66 (G): N 106.440 106.440 106.104 0.336 RESID 66 (G): CA 45.170 45.170 45.274 -0.104 RESID 66 (G): H 7.920 7.920 7.428 0.492 RESID 67 (D): N 118.490 118.490 120.895 -2.405 RESID 67 (D): CA 57.340 57.340 55.045 2.295 RESID 67 (D): CB 29.870 29.870 41.410 -11.540 RESID 67 (D): H 7.820 7.820 7.898 -0.078 RESID 68 (F): N 125.320 125.320 122.740 2.580 RESID 68 (F): CA 56.090 56.090 57.763 -1.673 RESID 68 (F): CB 41.940 41.940 41.412 0.528 RESID 68 (F): H 8.310 8.310 8.496 -0.186 RESID 69 (K): N 124.770 124.770 129.151 -4.381 RESID 69 (K): CA 54.880 54.880 54.532 0.347 RESID 69 (K): CB 36.920 36.920 35.464 1.456 RESID 69 (K): H 8.730 8.730 7.797 0.933 RESID 70 (Y): N 123.740 123.740 127.864 -4.124 RESID 70 (Y): CA 55.540 55.540 56.075 -0.535 RESID 70 (Y): CB 40.150 40.150 41.963 -1.813 RESID 70 (Y): H 8.680 8.680 8.153 0.527 RESID 71 (Y): N 123.920 123.920 122.678 1.242 RESID 71 (Y): CA 54.500 54.500 55.330 -0.830 RESID 71 (Y): CB 42.420 42.420 41.675 0.745 RESID 71 (Y): H 8.620 8.620 8.146 0.474 RESID 72 (S): N 113.820 113.820 114.649 -0.829 RESID 72 (S): CA 56.320 56.320 56.840 -0.520 RESID 72 (S): CB 65.790 65.790 67.283 -1.493 RESID 72 (S): H 8.800 8.800 8.347 0.453 RESID 73 (V): N 119.260 119.260 116.874 2.386 RESID 73 (V): CA 60.730 60.730 59.723 1.007 RESID 73 (V): CB 33.870 33.870 34.894 -1.024 RESID 73 (V): H 8.170 8.170 8.044 0.126 RESID 74 (T): N 115.360 115.360 113.721 1.639 RESID 74 (T): CA 59.040 59.040 60.075 -1.035 RESID 74 (T): CB 73.250 73.250 72.112 1.138 RESID 74 (T): H 9.200 9.200 7.897 1.303 RESID 75 (A): N 119.330 119.330 122.234 -2.904 RESID 75 (A): CA 51.390 51.390 51.141 0.249 RESID 75 (A): CB 22.380 22.380 22.441 -0.061 RESID 75 (A): H 9.130 9.130 8.601 0.529 RESID 76 (G): N 103.130 103.130 106.905 -3.775 RESID 76 (G): CA 45.900 45.900 44.758 1.142 RESID 76 (G): H 8.760 8.760 7.969 0.791 RESID 77 (P): CA 61.250 61.250 62.538 -1.288 RESID 77 (P): CB 32.590 32.590 32.734 -0.144 RESID 78 (V): N 115.250 115.250 119.757 -4.507 RESID 78 (V): CA 58.430 58.430 61.720 -3.290 RESID 78 (V): CB 32.700 32.700 34.513 -1.813 RESID 78 (V): H 8.240 8.240 8.465 -0.225 RESID 79 (F): N 130.610 130.610 127.718 2.892 RESID 79 (F): CA 55.090 55.090 56.240 -1.150 RESID 79 (F): CB 41.590 41.590 43.195 -1.605 RESID 79 (F): H 9.540 9.540 8.491 1.049 RESID 80 (R): N 130.350 130.350 125.990 4.360 RESID 80 (R): CA 55.490 55.490 56.516 -1.026 RESID 80 (R): CB 29.520 29.520 30.616 -1.096 RESID 80 (R): H 8.810 8.810 8.176 0.634 RESID 81 (I): N 127.480 127.480 125.308 2.172 RESID 81 (I): CA 62.850 62.850 62.946 -0.096 RESID 81 (I): CB 37.650 37.650 39.170 -1.520 RESID 81 (I): H 8.260 8.260 9.023 -0.763 RESID 82 (N): N 113.110 113.110 116.474 -3.364 RESID 82 (N): CA 55.630 55.630 52.278 3.352 RESID 82 (N): CB 43.210 43.210 38.607 4.603 RESID 82 (N): H 7.970 7.970 7.805 0.165 RESID 85 (V): N 118.090 118.090 118.728 -0.638 RESID 85 (V): CA 61.120 61.120 60.807 0.313 RESID 85 (V): CB 34.910 34.910 34.910 0.000 RESID 85 (V): H 7.840 7.840 7.542 0.298 RESID 86 (S): N 119.050 119.050 121.029 -1.979 RESID 86 (S): CA 57.100 57.100 56.831 0.269 RESID 86 (S): CB 65.400 65.400 65.277 0.123 RESID 86 (S): H 8.240 8.240 8.704 -0.464 RESID 87 (L): N 124.640 124.640 125.537 -0.897 RESID 87 (L): CA 53.750 53.750 53.843 -0.093 RESID 87 (L): CB 46.320 46.320 44.590 1.730 RESID 87 (L): H 9.130 9.130 8.112 1.018 RESID 88 (Y): N 118.740 118.740 118.531 0.209 RESID 88 (Y): CA 55.080 55.080 56.071 -0.991 RESID 88 (Y): CB 42.630 42.630 40.995 1.635 RESID 88 (Y): H 8.740 8.740 7.908 0.832 RESID 89 (G): N 103.920 103.920 106.802 -2.882 RESID 89 (G): CA 43.250 43.250 43.259 -0.009 RESID 89 (G): H 7.720 7.720 8.275 -0.555 RESID 90 (L): N 117.530 117.530 121.343 -3.813 RESID 90 (L): CA 53.200 53.200 53.837 -0.637 RESID 90 (L): CB 45.810 45.810 44.645 1.165 RESID 90 (L): H 8.520 8.520 8.327 0.193 RESID 91 (L): N 120.670 120.670 124.442 -3.772 RESID 91 (L): CA 53.590 53.590 53.890 -0.300 RESID 91 (L): CB 46.330 46.330 45.584 0.746 RESID 91 (L): H 9.250 9.250 8.041 1.209 RESID 92 (G): N 108.770 108.770 112.529 -3.759 RESID 92 (G): CA 46.520 46.520 46.096 0.424 RESID 92 (G): H 8.480 8.480 8.536 -0.056 RESID 93 (A): N 126.760 126.760 120.487 6.273 RESID 93 (A): CA 49.890 49.890 51.093 -1.203 RESID 93 (A): CB 21.860 21.860 22.547 -0.687 RESID 93 (A): H 8.860 8.860 7.835 1.025 RESID 94 (G): N 107.510 107.510 106.626 0.884 RESID 94 (G): CA 42.760 42.760 44.056 -1.296 RESID 94 (G): H 8.880 8.880 8.086 0.794 RESID 95 (H): N 122.340 122.340 118.581 3.759 RESID 95 (H): CA 54.570 54.570 54.478 0.092 RESID 95 (H): CB 32.700 32.700 34.266 -1.566 RESID 95 (H): H 9.200 9.200 8.542 0.658 RESID 96 (G): N 112.170 112.170 107.554 4.616 RESID 96 (G): CA 43.150 43.150 43.899 -0.749 RESID 96 (G): H 8.620 8.620 8.723 -0.103 RESID 97 (K): N 120.580 120.580 122.234 -1.654 RESID 97 (K): CA 54.890 54.890 55.375 -0.485 RESID 97 (K): CB 35.560 35.560 36.321 -0.761 RESID 97 (K): H 9.010 9.010 8.512 0.498 RESID 98 (A): N 126.740 126.740 128.562 -1.822 RESID 98 (A): CA 50.020 50.020 51.362 -1.342 RESID 98 (A): CB 22.380 22.380 22.659 -0.279 RESID 98 (A): H 9.120 9.120 9.057 0.063 RESID 99 (K): N 122.360 122.360 122.799 -0.439 RESID 99 (K): CA 55.090 55.090 55.424 -0.334 RESID 99 (K): CB 34.970 34.970 36.535 -1.565 RESID 99 (K): H 8.580 8.580 8.415 0.165 RESID 100 (F): N 121.170 121.170 121.915 -0.745 RESID 100 (F): CA 56.390 56.390 57.797 -1.407 RESID 100 (F): CB 42.110 42.110 40.025 2.085 RESID 100 (F): H 8.750 8.750 8.240 0.510 RESID 101 (S): N 117.280 117.280 114.977 2.303 RESID 101 (S): CA 57.070 57.070 57.447 -0.377 RESID 101 (S): CB 65.830 65.830 64.962 0.868 RESID 101 (S): H 8.990 8.990 8.207 0.783 RESID 102 (S): N 117.600 117.600 116.149 1.451 RESID 102 (S): CA 56.500 56.500 58.105 -1.605 RESID 102 (S): CB 67.540 67.540 63.391 4.149 RESID 102 (S): H 8.680 8.680 8.561 0.119 RESID 103 (I): N 114.980 114.980 122.588 -7.608 RESID 103 (I): CA 59.180 59.180 60.309 -1.129 RESID 103 (I): CB 40.550 40.550 40.219 0.330 RESID 103 (I): H 7.700 7.700 8.042 -0.342 RESID 104 (F): N 123.710 123.710 122.195 1.515 RESID 104 (F): CA 53.190 53.190 57.763 -4.573 RESID 104 (F): CB 43.900 43.900 39.640 4.260 RESID 104 (F): H 8.590 8.590 8.534 0.056 RESID 105 (G): N 109.080 109.080 111.750 -2.670 RESID 105 (G): CA 45.420 45.420 44.354 1.066 RESID 105 (G): H 8.400 8.400 8.327 0.073 RESID 106 (Q): N 119.680 119.680 120.393 -0.713 RESID 106 (Q): CA 53.720 53.720 55.888 -2.168 RESID 106 (Q): CB 30.100 30.100 29.591 0.509 RESID 106 (Q): H 8.530 8.530 8.335 0.195 RESID 107 (S): N 119.160 119.160 114.500 4.660 RESID 107 (S): CA 57.360 57.360 57.724 -0.364 RESID 107 (S): CB 66.050 66.050 65.348 0.702 RESID 107 (S): H 8.800 8.800 8.302 0.498 RESID 108 (E): N 125.360 125.360 119.861 5.499 RESID 108 (E): CA 58.910 58.910 56.484 2.426 RESID 108 (E): CB 40.880 40.880 31.780 9.100 RESID 108 (E): H 8.960 8.960 8.194 0.766 RESID 109 (S): N 118.890 118.890 114.597 4.293 RESID 109 (S): CA 56.710 56.710 57.643 -0.933 RESID 109 (S): CB 66.180 66.180 64.395 1.785 RESID 109 (S): H 9.080 9.080 8.472 0.608 RESID 110 (R): N 119.830 119.830 123.191 -3.361 RESID 110 (R): CA 58.390 58.390 54.975 3.415 RESID 110 (R): CB 40.940 40.940 34.765 6.175 RESID 110 (R): H 8.850 8.850 8.915 -0.065 RESID 111 (S): N 114.870 114.870 114.760 0.110 RESID 111 (S): CA 57.290 57.290 56.983 0.307 RESID 111 (S): CB 66.110 66.110 66.351 -0.241 RESID 111 (S): H 8.740 8.740 8.423 0.317 RESID 112 (K): N 120.870 120.870 120.218 0.652 RESID 112 (K): CA 55.150 55.150 54.832 0.318 RESID 112 (K): CB 36.330 36.330 35.502 0.828 RESID 112 (K): H 8.520 8.520 8.260 0.260 RESID 113 (T): N 121.390 121.390 115.517 5.873 RESID 113 (T): CA 61.250 61.250 60.260 0.990 RESID 113 (T): CB 70.010 70.010 70.263 -0.253 RESID 113 (T): H 8.440 8.440 8.404 0.036 RESID 114 (S): N 120.730 120.730 120.426 0.304 RESID 114 (S): CA 56.190 56.190 56.535 -0.345 RESID 114 (S): CB 66.380 66.380 65.656 0.724 RESID 114 (S): H 9.350 9.350 8.449 0.901 RESID 115 (L): N 121.540 121.540 120.974 0.566 RESID 115 (L): CA 55.480 55.480 54.323 1.157 RESID 115 (L): CB 42.890 42.890 43.807 -0.917 RESID 115 (L): H 8.200 8.200 8.829 -0.629 RESID 116 (A): N 129.060 129.060 124.763 4.297 RESID 116 (A): CA 49.960 49.960 50.100 -0.140 RESID 116 (A): CB 20.310 20.310 22.276 -1.966 RESID 116 (A): H 8.600 8.600 8.744 -0.144 RESID 117 (Y): N 115.890 115.890 125.707 -9.817 RESID 117 (Y): CA 55.150 55.150 57.389 -2.240 RESID 117 (Y): CB 41.200 41.200 42.286 -1.086 RESID 117 (Y): H 8.450 8.450 8.183 0.267 RESID 118 (G): N 107.330 107.330 111.080 -3.750 RESID 118 (G): CA 45.940 45.940 45.239 0.701 RESID 118 (G): H 9.340 9.340 7.475 1.865 RESID 119 (A): N 118.880 118.880 119.266 -0.386 RESID 119 (A): CA 51.320 51.320 50.907 0.413 RESID 119 (A): CB 22.120 22.120 22.246 -0.126 RESID 119 (A): H 8.770 8.770 6.793 1.977 RESID 120 (G): N 105.730 105.730 105.576 0.154 RESID 120 (G): CA 45.650 45.650 44.263 1.387 RESID 120 (G): H 7.940 7.940 7.489 0.451 RESID 121 (L): N 115.480 115.480 119.747 -4.267 RESID 121 (L): CA 52.980 52.980 54.049 -1.069 RESID 121 (L): CB 46.460 46.460 45.606 0.854 RESID 121 (L): H 9.010 9.010 8.275 0.735 RESID 122 (Q): N 112.530 112.530 120.766 -8.236 RESID 122 (Q): CA 54.780 54.780 54.256 0.524 RESID 122 (Q): CB 31.400 31.400 32.520 -1.120 RESID 122 (Q): H 8.090 8.090 8.388 -0.298 RESID 123 (F): N 126.050 126.050 124.390 1.660 RESID 123 (F): CA 54.180 54.180 56.409 -2.229 RESID 123 (F): CB 42.560 42.560 43.081 -0.521 RESID 123 (F): H 10.020 10.020 8.664 1.356 RESID 124 (N): N 121.910 121.910 120.690 1.220 RESID 124 (N): CA 50.940 50.940 50.076 0.864 RESID 124 (N): CB 40.360 40.360 41.185 -0.825 RESID 124 (N): H 9.520 9.520 8.567 0.953 RESID 125 (P): CA 63.390 63.390 62.898 0.492 RESID 125 (P): CB 31.210 31.210 32.311 -1.101 RESID 126 (H): N 116.830 116.830 119.442 -2.612 RESID 126 (H): CA 54.110 54.110 56.209 -2.099 RESID 126 (H): CB 34.910 34.910 28.951 5.959 RESID 126 (H): H 7.630 7.630 8.074 -0.444 RESID 127 (P): CA 65.370 65.370 63.518 1.852 RESID 127 (P): CB 31.030 31.030 30.460 0.570 RESID 128 (N): N 114.680 114.680 117.113 -2.433 RESID 128 (N): CA 53.990 53.990 53.732 0.258 RESID 128 (N): CB 40.550 40.550 41.020 -0.470 RESID 128 (N): H 10.460 10.460 8.246 2.214 RESID 129 (F): N 119.630 119.630 117.139 2.491 RESID 129 (F): CA 56.530 56.530 57.051 -0.521 RESID 129 (F): CB 44.310 44.310 42.988 1.322 RESID 129 (F): H 8.340 8.340 7.554 0.786 RESID 130 (V): N 123.000 123.000 120.323 2.677 RESID 130 (V): CA 60.340 60.340 61.395 -1.055 RESID 130 (V): CB 34.970 34.970 35.291 -0.321 RESID 130 (V): H 7.820 7.820 8.736 -0.916 RESID 131 (I): N 124.470 124.470 127.173 -2.703 RESID 131 (I): CA 60.210 60.210 59.333 0.877 RESID 131 (I): CB 39.510 39.510 41.403 -1.893 RESID 131 (I): H 8.830 8.830 8.941 -0.111 RESID 132 (D): N 130.700 130.700 129.483 1.217 RESID 132 (D): CA 53.530 53.530 52.998 0.532 RESID 132 (D): CB 47.620 47.620 44.360 3.260 RESID 132 (D): H 9.040 9.040 8.372 0.668 RESID 133 (A): N 126.900 126.900 128.729 -1.829 RESID 133 (A): CA 51.390 51.390 50.350 1.040 RESID 133 (A): CB 21.730 21.730 22.069 -0.339 RESID 133 (A): H 8.800 8.800 8.154 0.646 RESID 134 (S): N 113.760 113.760 117.356 -3.596 RESID 134 (S): CA 58.140 58.140 57.150 0.990 RESID 134 (S): CB 67.020 67.020 66.236 0.784 RESID 134 (S): H 9.160 9.160 8.709 0.451 RESID 135 (Y): N 118.500 118.500 116.082 2.418 RESID 135 (Y): CA 55.690 55.690 56.152 -0.462 RESID 135 (Y): CB 43.150 43.150 41.343 1.808 RESID 135 (Y): H 8.820 8.820 7.808 1.012 RESID 136 (E): N 126.290 126.290 118.804 7.486 RESID 136 (E): CA 53.530 53.530 54.983 -1.453 RESID 136 (E): CB 34.450 34.450 34.699 -0.249 RESID 136 (E): H 8.380 8.380 8.744 -0.364 RESID 137 (Y): N 123.630 123.630 120.790 2.840 RESID 137 (Y): CA 55.670 55.670 56.919 -1.249 RESID 137 (Y): CB 43.150 43.150 42.742 0.408 RESID 137 (Y): H 9.300 9.300 8.899 0.401 RESID 138 (S): N 118.300 118.300 116.378 1.922 RESID 138 (S): CA 58.270 58.270 56.010 2.260 RESID 138 (S): CB 67.090 67.090 65.366 1.724 RESID 138 (S): H 7.980 7.980 9.007 -1.027 RESID 139 (K): N 127.450 127.450 128.785 -1.335 RESID 139 (K): CA 55.160 55.160 55.841 -0.681 RESID 139 (K): CB 32.640 32.640 32.959 -0.319 RESID 139 (K): H 8.630 8.630 8.506 0.124 RESID 140 (L): N 129.650 129.650 126.902 2.748 RESID 140 (L): CA 52.500 52.500 53.569 -1.069 RESID 140 (L): CB 40.000 40.000 44.468 -4.468 RESID 140 (L): H 9.060 9.060 7.971 1.089 RESID 141 (D): N 121.470 121.470 123.219 -1.749 RESID 141 (D): CA 57.190 57.190 56.812 0.378 RESID 141 (D): CB 39.730 39.730 40.910 -1.180 RESID 141 (D): H 8.590 8.590 8.650 -0.060 RESID 142 (D): N 121.510 121.510 118.685 2.825 RESID 142 (D): CA 55.180 55.180 55.167 0.013 RESID 142 (D): CB 41.090 41.090 41.326 -0.236 RESID 142 (D): H 8.430 8.430 8.391 0.039 RESID 143 (V): N 121.420 121.420 112.192 9.228 RESID 143 (V): CA 62.240 62.240 60.747 1.493 RESID 143 (V): CB 31.280 31.280 34.825 -3.545 RESID 143 (V): H 8.020 8.020 7.391 0.629 RESID 144 (K): N 127.950 127.950 123.875 4.075 RESID 144 (K): CA 55.440 55.440 55.795 -0.356 RESID 144 (K): CB 32.640 32.640 33.724 -1.084 RESID 144 (K): H 8.660 8.660 8.436 0.224 RESID 145 (V): N 124.120 124.120 126.483 -2.363 RESID 145 (V): CA 55.910 55.910 60.507 -4.597 RESID 145 (V): CB 32.570 32.570 34.563 -1.993 RESID 145 (V): H 8.720 8.720 7.905 0.815 RESID 146 (G): N 116.240 116.240 114.494 1.746 RESID 146 (G): CA 44.080 44.080 43.891 0.189 RESID 146 (G): H 8.400 8.400 8.467 -0.067 RESID 147 (T): N 124.620 124.620 120.293 4.327 RESID 147 (T): CA 61.450 61.450 61.237 0.213 RESID 147 (T): CB 70.260 70.260 70.788 -0.528 RESID 147 (T): H 9.080 9.080 8.294 0.786 RESID 148 (W): N 124.790 124.790 126.567 -1.777 RESID 148 (W): CA 54.770 54.770 56.346 -1.576 RESID 148 (W): CB 33.090 33.090 33.027 0.063 RESID 148 (W): H 8.510 8.510 9.016 -0.506 RESID 149 (M): N 118.880 118.880 120.348 -1.468 RESID 149 (M): CA 54.540 54.540 54.714 -0.174 RESID 149 (M): CB 34.640 34.640 36.035 -1.395 RESID 149 (M): H 9.150 9.150 9.332 -0.182 RESID 150 (L): N 122.830 122.830 125.673 -2.843 RESID 150 (L): CA 54.100 54.100 54.192 -0.092 RESID 150 (L): CB 45.800 45.800 46.072 -0.272 RESID 150 (L): H 8.480 8.480 8.154 0.326 RESID 151 (G): N 112.730 112.730 111.814 0.916 RESID 151 (G): CA 45.940 45.940 45.697 0.243 RESID 151 (G): H 9.820 9.820 8.195 1.625 RESID 152 (A): N 119.460 119.460 120.210 -0.750 RESID 152 (A): CA 49.760 49.760 50.662 -0.902 RESID 152 (A): CB 22.700 22.700 22.881 -0.181 RESID 152 (A): H 8.840 8.840 8.380 0.460 RESID 153 (G): N 104.360 104.360 107.040 -2.680 RESID 153 (G): CA 46.440 46.440 44.710 1.730 RESID 153 (G): H 8.540 8.540 8.926 -0.386 RESID 154 (Y): N 120.680 120.680 120.037 0.643 RESID 154 (Y): CA 55.370 55.370 56.476 -1.106 RESID 154 (Y): CB 44.250 44.250 42.592 1.658 RESID 154 (Y): H 8.310 8.310 8.137 0.173 RESID 155 (R): N 127.050 127.050 128.958 -1.908 RESID 155 (R): CA 53.480 53.480 55.434 -1.954 RESID 155 (R): CB 32.160 32.160 30.674 1.486 RESID 155 (R): H 7.640 7.640 7.969 -0.329 N HA C CA CB H RESID 3 (E): -2.801 ----- ----- 0.311 -0.310 -0.787 RESID 4 (S): 2.391 ----- ----- -0.134 -0.336 0.611 RESID 5 (S): 1.913 ----- ----- 0.004 -0.706 0.784 RESID 6 (I): 5.127 ----- ----- -5.415 -8.460 1.088 RESID 7 (S): -0.346 ----- ----- -0.160 0.124 0.416 RESID 8 (I): -4.400 ----- ----- -0.253 -0.999 -0.338 RESID 9 (G): 1.182 ----- ----- -0.218 ----- 1.205 RESID 10 (Y): 1.898 ----- ----- -0.086 -0.208 0.709 RESID 11 (A): 1.115 ----- ----- -1.319 -0.446 -0.882 RESID 12 (Q): -2.459 ----- ----- -0.071 -1.548 0.222 RESID 13 (S): 4.949 ----- ----- 0.821 -0.031 -0.141 RESID 14 (R): -8.297 ----- ----- -0.641 -0.469 -0.078 RESID 15 (V): -6.479 ----- ----- 0.286 -0.643 0.471 RESID 16 (K): 0.411 ----- ----- -0.954 1.786 0.159 RESID 17 (E): -5.339 ----- ----- -0.437 2.099 -0.577 RESID 18 (D): -0.472 ----- ----- 2.911 -6.540 -0.410 RESID 19 (G): 7.551 ----- ----- -0.886 ----- 0.741 RESID 20 (Y): -5.385 ----- ----- 2.854 4.399 0.096 RESID 21 (K): 3.769 ----- ----- -0.671 -3.335 -0.427 RESID 22 (L): 2.180 ----- ----- 1.856 -1.673 0.235 RESID 23 (D): 1.453 ----- ----- -1.465 -3.282 0.010 RESID 24 (K): 0.636 ----- ----- 1.100 -1.953 1.317 RESID 25 (N): 2.012 ----- ----- 4.636 3.430 0.110 RESID 26 (P): ----- ----- ----- 0.838 -2.053 ----- RESID 27 (R): 2.649 ----- ----- -1.140 1.094 -0.080 RESID 28 (G): 2.764 ----- ----- 2.230 ----- 0.675 RESID 29 (F): 3.432 ----- ----- -1.643 0.047 0.071 RESID 30 (N): -4.119 ----- ----- -2.158 4.496 -0.319 RESID 31 (L): 1.984 ----- ----- 0.151 0.837 0.677 RESID 32 (K): -0.911 ----- ----- 0.968 -0.648 0.420 RESID 33 (Y): -2.261 ----- ----- -1.033 -0.418 0.350 RESID 34 (R): 0.292 ----- ----- -1.329 0.216 1.018 RESID 35 (Y): -2.514 ----- ----- -0.469 0.633 0.743 RESID 39 (N): 6.213 ----- ----- 1.579 0.876 -0.507 RESID 40 (D): -6.456 ----- ----- 2.216 2.238 0.264 RESID 41 (W): 4.778 ----- ----- -0.484 3.143 1.318 RESID 42 (G): -2.914 ----- ----- 1.775 ----- 0.513 RESID 43 (V): -2.013 ----- ----- -2.431 0.444 1.122 RESID 44 (I): -0.879 ----- ----- -0.156 0.789 1.000 RESID 45 (G): -3.008 ----- ----- -0.561 ----- 0.769 RESID 46 (S): -1.681 ----- ----- 0.121 -1.163 1.427 RESID 47 (F): -0.165 ----- ----- -1.155 -0.241 0.456 RESID 48 (A): 7.511 ----- ----- -0.181 -1.452 0.282 RESID 49 (Q): -6.285 ----- ----- -0.899 -2.372 -0.625 RESID 50 (T): -0.041 ----- ----- -1.389 0.073 1.081 RESID 51 (R): -4.326 ----- ----- 1.433 0.035 0.577 RESID 52 (R): -0.741 ----- ----- 0.245 -1.309 0.265 RESID 53 (G): -5.160 ----- ----- -1.569 ----- -0.768 RESID 54 (F): 1.149 ----- ----- -1.629 -13.309 -0.091 RESID 55 (E): -0.347 ----- ----- 0.029 2.851 0.925 RESID 56 (E): -2.587 ----- ----- 1.290 -2.348 -0.005 RESID 57 (S): 4.954 ----- ----- -2.375 0.725 0.149 RESID 58 (V): -2.355 ----- ----- -4.375 -2.965 0.082 RESID 59 (D): -3.124 ----- ----- 0.994 1.395 0.839 RESID 60 (G): -1.466 ----- ----- 0.644 ----- 0.533 RESID 61 (F): 1.015 ----- ----- -0.492 0.160 -0.170 RESID 62 (K): -3.891 ----- ----- 1.806 -1.891 0.219 RESID 63 (L): 1.828 ----- ----- -0.992 0.362 0.110 RESID 64 (I): -1.050 ----- ----- -2.338 -0.057 0.405 RESID 65 (D): -2.610 ----- ----- 1.096 -2.184 -0.738 RESID 66 (G): 0.336 ----- ----- -0.104 ----- 0.492 RESID 67 (D): -2.405 ----- ----- 2.295 -11.540 -0.078 RESID 68 (F): 2.580 ----- ----- -1.673 0.528 -0.186 RESID 69 (K): -4.381 ----- ----- 0.347 1.456 0.933 RESID 70 (Y): -4.124 ----- ----- -0.535 -1.813 0.527 RESID 71 (Y): 1.242 ----- ----- -0.830 0.745 0.474 RESID 72 (S): -0.829 ----- ----- -0.520 -1.493 0.453 RESID 73 (V): 2.386 ----- ----- 1.007 -1.024 0.126 RESID 74 (T): 1.639 ----- ----- -1.035 1.138 1.303 RESID 75 (A): -2.904 ----- ----- 0.249 -0.061 0.529 RESID 76 (G): -3.775 ----- ----- 1.142 ----- 0.791 RESID 77 (P): ----- ----- ----- -1.288 -0.144 ----- RESID 78 (V): -4.507 ----- ----- -3.290 -1.813 -0.225 RESID 79 (F): 2.892 ----- ----- -1.150 -1.605 1.049 RESID 80 (R): 4.360 ----- ----- -1.026 -1.096 0.634 RESID 81 (I): 2.172 ----- ----- -0.096 -1.520 -0.763 RESID 82 (N): -3.364 ----- ----- 3.352 4.603 0.165 RESID 85 (V): -0.638 ----- ----- 0.313 0.000 0.298 RESID 86 (S): -1.979 ----- ----- 0.269 0.123 -0.464 RESID 87 (L): -0.897 ----- ----- -0.093 1.730 1.018 RESID 88 (Y): 0.209 ----- ----- -0.991 1.635 0.832 RESID 89 (G): -2.882 ----- ----- -0.009 ----- -0.555 RESID 90 (L): -3.813 ----- ----- -0.637 1.165 0.193 RESID 91 (L): -3.772 ----- ----- -0.300 0.746 1.209 RESID 92 (G): -3.759 ----- ----- 0.424 ----- -0.056 RESID 93 (A): 6.273 ----- ----- -1.203 -0.687 1.025 RESID 94 (G): 0.884 ----- ----- -1.296 ----- 0.794 RESID 95 (H): 3.759 ----- ----- 0.092 -1.566 0.658 RESID 96 (G): 4.616 ----- ----- -0.749 ----- -0.103 RESID 97 (K): -1.654 ----- ----- -0.485 -0.761 0.498 RESID 98 (A): -1.822 ----- ----- -1.342 -0.279 0.063 RESID 99 (K): -0.439 ----- ----- -0.334 -1.565 0.165 RESID 100 (F): -0.745 ----- ----- -1.407 2.085 0.510 RESID 101 (S): 2.303 ----- ----- -0.377 0.868 0.783 RESID 102 (S): 1.451 ----- ----- -1.605 4.149 0.119 RESID 103 (I): -7.608 ----- ----- -1.129 0.330 -0.342 RESID 104 (F): 1.515 ----- ----- -4.573 4.260 0.056 RESID 105 (G): -2.670 ----- ----- 1.066 ----- 0.073 RESID 106 (Q): -0.713 ----- ----- -2.168 0.509 0.195 RESID 107 (S): 4.660 ----- ----- -0.364 0.702 0.498 RESID 108 (E): 5.499 ----- ----- 2.426 9.100 0.766 RESID 109 (S): 4.293 ----- ----- -0.933 1.785 0.608 RESID 110 (R): -3.361 ----- ----- 3.415 6.175 -0.065 RESID 111 (S): 0.110 ----- ----- 0.307 -0.241 0.317 RESID 112 (K): 0.652 ----- ----- 0.318 0.828 0.260 RESID 113 (T): 5.873 ----- ----- 0.990 -0.253 0.036 RESID 114 (S): 0.304 ----- ----- -0.345 0.724 0.901 RESID 115 (L): 0.566 ----- ----- 1.157 -0.917 -0.629 RESID 116 (A): 4.297 ----- ----- -0.140 -1.966 -0.144 RESID 117 (Y): -9.817 ----- ----- -2.240 -1.086 0.267 RESID 118 (G): -3.750 ----- ----- 0.701 ----- 1.865 RESID 119 (A): -0.386 ----- ----- 0.413 -0.126 1.977 RESID 120 (G): 0.154 ----- ----- 1.387 ----- 0.451 RESID 121 (L): -4.267 ----- ----- -1.069 0.854 0.735 RESID 122 (Q): -8.236 ----- ----- 0.524 -1.120 -0.298 RESID 123 (F): 1.660 ----- ----- -2.229 -0.521 1.356 RESID 124 (N): 1.220 ----- ----- 0.864 -0.825 0.953 RESID 125 (P): ----- ----- ----- 0.492 -1.101 ----- RESID 126 (H): -2.612 ----- ----- -2.099 5.959 -0.444 RESID 127 (P): ----- ----- ----- 1.852 0.570 ----- RESID 128 (N): -2.433 ----- ----- 0.258 -0.470 2.214 RESID 129 (F): 2.491 ----- ----- -0.521 1.322 0.786 RESID 130 (V): 2.677 ----- ----- -1.055 -0.321 -0.916 RESID 131 (I): -2.703 ----- ----- 0.877 -1.893 -0.111 RESID 132 (D): 1.217 ----- ----- 0.532 3.260 0.668 RESID 133 (A): -1.829 ----- ----- 1.040 -0.339 0.646 RESID 134 (S): -3.596 ----- ----- 0.990 0.784 0.451 RESID 135 (Y): 2.418 ----- ----- -0.462 1.808 1.012 RESID 136 (E): 7.486 ----- ----- -1.453 -0.249 -0.364 RESID 137 (Y): 2.840 ----- ----- -1.249 0.408 0.401 RESID 138 (S): 1.922 ----- ----- 2.260 1.724 -1.027 RESID 139 (K): -1.335 ----- ----- -0.681 -0.319 0.124 RESID 140 (L): 2.748 ----- ----- -1.069 -4.468 1.089 RESID 141 (D): -1.749 ----- ----- 0.378 -1.180 -0.060 RESID 142 (D): 2.825 ----- ----- 0.013 -0.236 0.039 RESID 143 (V): 9.228 ----- ----- 1.493 -3.545 0.629 RESID 144 (K): 4.075 ----- ----- -0.356 -1.084 0.224 RESID 145 (V): -2.363 ----- ----- -4.597 -1.993 0.815 RESID 146 (G): 1.746 ----- ----- 0.189 ----- -0.067 RESID 147 (T): 4.327 ----- ----- 0.213 -0.528 0.786 RESID 148 (W): -1.777 ----- ----- -1.576 0.063 -0.506 RESID 149 (M): -1.468 ----- ----- -0.174 -1.395 -0.182 RESID 150 (L): -2.843 ----- ----- -0.092 -0.272 0.326 RESID 151 (G): 0.916 ----- ----- 0.243 ----- 1.625 RESID 152 (A): -0.750 ----- ----- -0.902 -0.181 0.460 RESID 153 (G): -2.680 ----- ----- 1.730 ----- -0.386 RESID 154 (Y): 0.643 ----- ----- -1.106 1.658 0.173 RESID 155 (R): -1.908 ----- ----- -1.954 1.486 -0.329 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 145 Average Difference: 0.164 +/- 3.491 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 149 Average Difference: 0.205 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 2.674 ppm Count: 129 Average Difference: 0.151 +/- 2.681 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 145 Average Difference: -0.337 +/- 0.604 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 109.885 2.395 RESID 2 (G): CA 44.830 44.830 45.524 -0.694 RESID 2 (G): H 8.460 8.460 8.439 0.021 RESID 3 (E): N 118.460 118.460 120.115 -1.655 RESID 3 (E): CA 56.840 56.840 56.689 0.151 RESID 3 (E): CB 29.980 29.980 30.911 -0.931 RESID 3 (E): H 7.630 7.630 8.431 -0.800 RESID 4 (S): N 119.000 119.000 117.298 1.702 RESID 4 (S): CA 57.280 57.280 56.983 0.297 RESID 4 (S): CB 65.860 65.860 66.576 -0.716 RESID 4 (S): H 8.820 8.820 8.264 0.556 RESID 5 (S): N 118.300 118.300 117.402 0.898 RESID 5 (S): CA 57.560 57.560 57.109 0.451 RESID 5 (S): CB 65.480 65.480 65.230 0.250 RESID 5 (S): H 8.700 8.700 8.021 0.679 RESID 6 (I): N 123.240 123.240 127.377 -4.137 RESID 6 (I): CA 54.110 54.110 60.544 -6.434 RESID 6 (I): CB 33.870 33.870 40.522 -6.652 RESID 6 (I): H 9.080 9.080 7.648 1.432 RESID 7 (S): N 116.100 116.100 121.531 -5.431 RESID 7 (S): CA 57.130 57.130 57.340 -0.210 RESID 7 (S): CB 65.710 65.710 65.926 -0.216 RESID 7 (S): H 8.570 8.570 8.146 0.424 RESID 8 (I): N 114.140 114.140 122.204 -8.064 RESID 8 (I): CA 58.460 58.460 59.138 -0.678 RESID 8 (I): CB 40.880 40.880 42.306 -1.426 RESID 8 (I): H 8.300 8.300 8.115 0.185 RESID 9 (G): N 109.200 109.200 111.390 -2.190 RESID 9 (G): CA 45.550 45.550 45.581 -0.032 RESID 9 (G): H 9.060 9.060 7.787 1.273 RESID 10 (Y): N 121.410 121.410 119.249 2.161 RESID 10 (Y): CA 56.970 56.970 56.943 0.027 RESID 10 (Y): CB 41.520 41.520 41.580 -0.060 RESID 10 (Y): H 8.870 8.870 7.948 0.922 RESID 11 (A): N 125.250 125.250 123.275 1.975 RESID 11 (A): CA 48.740 48.740 50.407 -1.667 RESID 11 (A): CB 21.610 21.610 22.566 -0.956 RESID 11 (A): H 7.210 7.210 8.131 -0.921 RESID 12 (Q): N 119.180 119.180 120.394 -1.214 RESID 12 (Q): CA 54.690 54.690 54.950 -0.260 RESID 12 (Q): CB 32.000 32.000 33.560 -1.560 RESID 12 (Q): H 8.330 8.330 8.167 0.163 RESID 13 (S): N 122.790 122.790 118.118 4.672 RESID 13 (S): CA 57.780 57.780 57.706 0.074 RESID 13 (S): CB 64.540 64.540 64.536 0.004 RESID 13 (S): H 8.610 8.610 8.784 -0.174 RESID 14 (R): N 121.140 121.140 126.192 -5.052 RESID 14 (R): CA 54.960 54.960 54.808 0.152 RESID 14 (R): CB 32.370 32.370 32.233 0.137 RESID 14 (R): H 8.520 8.520 9.107 -0.587 RESID 15 (V): N 115.890 115.890 120.876 -4.986 RESID 15 (V): CA 60.970 60.970 60.401 0.569 RESID 15 (V): CB 34.320 34.320 35.871 -1.551 RESID 15 (V): H 8.440 8.440 7.899 0.541 RESID 16 (K): N 126.010 126.010 125.287 0.723 RESID 16 (K): CA 55.120 55.120 55.964 -0.844 RESID 16 (K): CB 34.350 34.350 32.395 1.955 RESID 16 (K): H 8.850 8.850 8.650 0.200 RESID 17 (E): N 119.140 119.140 124.912 -5.772 RESID 17 (E): CA 54.460 54.460 54.809 -0.350 RESID 17 (E): CB 33.430 33.430 32.056 1.374 RESID 17 (E): H 8.030 8.030 8.453 -0.423 RESID 18 (D): N 120.280 120.280 120.202 0.078 RESID 18 (D): CA 56.500 56.500 55.275 1.225 RESID 18 (D): CB 33.780 33.780 41.188 -7.408 RESID 18 (D): H 8.120 8.120 8.464 -0.344 RESID 19 (G): N 118.750 118.750 108.640 10.110 RESID 19 (G): CA 44.130 44.130 44.452 -0.322 RESID 19 (G): H 8.430 8.430 8.281 0.149 RESID 20 (Y): N 117.080 117.080 124.306 -7.226 RESID 20 (Y): CA 60.940 60.940 58.517 2.423 RESID 20 (Y): CB 42.010 42.010 37.815 4.195 RESID 20 (Y): H 8.610 8.610 8.591 0.019 RESID 21 (K): N 127.240 127.240 123.892 3.348 RESID 21 (K): CA 56.760 56.760 56.661 0.099 RESID 21 (K): CB 29.100 29.100 32.495 -3.395 RESID 21 (K): H 7.970 7.970 8.557 -0.588 RESID 22 (L): N 122.270 122.270 120.800 1.470 RESID 22 (L): CA 59.170 59.170 57.004 2.166 RESID 22 (L): CB 40.030 40.030 41.423 -1.393 RESID 22 (L): H 8.370 8.370 8.011 0.359 RESID 23 (D): N 114.790 114.790 115.446 -0.656 RESID 23 (D): CA 51.840 51.840 53.884 -2.044 RESID 23 (D): CB 37.730 37.730 41.519 -3.789 RESID 23 (D): H 8.210 8.210 8.175 0.035 RESID 24 (K): N 115.470 115.470 114.961 0.509 RESID 24 (K): CA 58.860 58.860 57.851 1.009 RESID 24 (K): CB 28.330 28.330 30.373 -2.043 RESID 24 (K): H 9.230 9.230 7.733 1.497 RESID 25 (N): N 121.610 121.610 115.794 5.816 RESID 25 (N): CA 54.430 54.430 50.797 3.633 RESID 25 (N): CB 42.500 42.500 39.962 2.538 RESID 25 (N): H 8.150 8.150 8.021 0.129 RESID 26 (P): CA 63.340 63.340 62.638 0.702 RESID 26 (P): CB 30.940 30.940 33.692 -2.752 RESID 27 (R): N 120.730 120.730 119.242 1.488 RESID 27 (R): CA 54.340 54.340 55.712 -1.373 RESID 27 (R): CB 33.500 33.500 31.354 2.146 RESID 27 (R): H 8.290 8.290 8.396 -0.106 RESID 28 (G): N 112.000 112.000 112.115 -0.115 RESID 28 (G): CA 46.940 46.940 44.658 2.282 RESID 28 (G): H 8.810 8.810 7.713 1.097 RESID 29 (F): N 121.230 121.230 117.679 3.551 RESID 29 (F): CA 55.230 55.230 56.646 -1.416 RESID 29 (F): CB 43.700 43.700 43.463 0.237 RESID 29 (F): H 8.470 8.470 8.299 0.171 RESID 30 (N): N 117.250 117.250 121.224 -3.974 RESID 30 (N): CA 50.220 50.220 52.564 -2.344 RESID 30 (N): CB 45.810 45.810 41.834 3.976 RESID 30 (N): H 8.630 8.630 8.629 0.001 RESID 31 (L): N 128.180 128.180 128.159 0.021 RESID 31 (L): CA 53.930 53.930 53.850 0.080 RESID 31 (L): CB 45.810 45.810 45.615 0.195 RESID 31 (L): H 9.080 9.080 8.825 0.255 RESID 32 (K): N 119.980 119.980 126.094 -6.114 RESID 32 (K): CA 55.730 55.730 54.592 1.138 RESID 32 (K): CB 36.070 36.070 36.421 -0.351 RESID 32 (K): H 8.780 8.780 8.153 0.627 RESID 33 (Y): N 121.500 121.500 123.975 -2.475 RESID 33 (Y): CA 55.830 55.830 56.698 -0.868 RESID 33 (Y): CB 42.110 42.110 42.478 -0.368 RESID 33 (Y): H 8.640 8.640 8.320 0.320 RESID 34 (R): N 128.980 128.980 128.998 -0.018 RESID 34 (R): CA 52.690 52.690 54.054 -1.364 RESID 34 (R): CB 34.320 34.320 34.162 0.158 RESID 34 (R): H 8.830 8.830 7.744 1.086 RESID 35 (Y): N 124.820 124.820 128.655 -3.835 RESID 35 (Y): CA 56.640 56.640 56.387 0.253 RESID 35 (Y): CB 41.980 41.980 41.336 0.644 RESID 35 (Y): H 8.840 8.840 8.119 0.721 RESID 39 (N): N 127.690 127.690 122.382 5.308 RESID 39 (N): CA 54.850 54.850 53.290 1.560 RESID 39 (N): CB 38.290 38.290 37.361 0.930 RESID 39 (N): H 7.990 7.990 8.360 -0.370 RESID 40 (D): N 115.200 115.200 122.564 -7.364 RESID 40 (D): CA 55.210 55.210 53.313 1.897 RESID 40 (D): CB 44.010 44.010 41.907 2.103 RESID 40 (D): H 8.370 8.370 7.804 0.566 RESID 41 (W): N 124.210 124.210 119.235 4.975 RESID 41 (W): CA 55.840 55.840 56.219 -0.379 RESID 41 (W): CB 33.540 33.540 30.524 3.016 RESID 41 (W): H 9.130 9.130 8.159 0.971 RESID 42 (G): N 107.800 107.800 108.886 -1.086 RESID 42 (G): CA 45.870 45.870 44.430 1.440 RESID 42 (G): H 8.610 8.610 8.081 0.529 RESID 43 (V): N 116.260 116.260 118.551 -2.291 RESID 43 (V): CA 58.980 58.980 61.064 -2.084 RESID 43 (V): CB 35.430 35.430 35.127 0.303 RESID 43 (V): H 8.880 8.880 7.809 1.071 RESID 44 (I): N 124.720 124.720 125.724 -1.004 RESID 44 (I): CA 58.390 58.390 58.770 -0.381 RESID 44 (I): CB 42.890 42.890 42.123 0.767 RESID 44 (I): H 9.110 9.110 8.042 1.068 RESID 45 (G): N 110.610 110.610 114.175 -3.565 RESID 45 (G): CA 43.150 43.150 43.637 -0.487 RESID 45 (G): H 8.910 8.910 8.228 0.682 RESID 46 (S): N 116.210 116.210 118.313 -2.103 RESID 46 (S): CA 56.250 56.250 56.182 0.068 RESID 46 (S): CB 63.720 63.720 64.769 -1.049 RESID 46 (S): H 9.250 9.250 8.727 0.523 RESID 47 (F): N 126.400 126.400 126.380 0.020 RESID 47 (F): CA 55.090 55.090 56.282 -1.192 RESID 47 (F): CB 42.560 42.560 42.891 -0.331 RESID 47 (F): H 8.940 8.940 8.687 0.253 RESID 48 (A): N 131.930 131.930 123.913 8.017 RESID 48 (A): CA 50.350 50.350 51.035 -0.685 RESID 48 (A): CB 21.280 21.280 23.184 -1.904 RESID 48 (A): H 8.790 8.790 8.469 0.321 RESID 49 (Q): N 116.070 116.070 118.278 -2.208 RESID 49 (Q): CA 54.110 54.110 54.614 -0.504 RESID 49 (Q): CB 31.140 31.140 33.106 -1.966 RESID 49 (Q): H 7.720 7.720 8.433 -0.713 RESID 50 (T): N 115.990 115.990 114.402 1.588 RESID 50 (T): CA 59.270 59.270 61.330 -2.059 RESID 50 (T): CB 70.980 70.980 71.694 -0.714 RESID 50 (T): H 9.470 9.470 8.495 0.975 RESID 51 (R): N 117.600 117.600 123.845 -6.245 RESID 51 (R): CA 55.350 55.350 54.850 0.500 RESID 51 (R): CB 33.610 33.610 32.442 1.168 RESID 51 (R): H 8.600 8.600 8.053 0.547 RESID 52 (R): N 121.400 121.400 126.192 -4.792 RESID 52 (R): CA 56.910 56.910 55.563 1.347 RESID 52 (R): CB 29.370 29.370 31.098 -1.728 RESID 52 (R): H 8.380 8.380 7.819 0.561 RESID 53 (G): N 111.040 111.040 110.186 0.854 RESID 53 (G): CA 45.190 45.190 45.148 0.042 RESID 53 (G): H 8.330 8.330 8.660 -0.330 RESID 54 (F): N 119.210 119.210 122.282 -3.072 RESID 54 (F): CA 55.670 55.670 58.612 -2.942 RESID 54 (F): CB 29.220 29.220 38.118 -8.898 RESID 54 (F): H 7.720 7.720 8.125 -0.405 RESID 55 (E): N 123.470 123.470 125.214 -1.744 RESID 55 (E): CA 55.580 55.580 55.823 -0.243 RESID 55 (E): CB 32.920 32.920 31.607 1.313 RESID 55 (E): H 8.400 8.400 8.408 -0.008 RESID 56 (E): N 121.950 121.950 124.081 -2.131 RESID 56 (E): CA 56.690 56.690 56.757 -0.067 RESID 56 (E): CB 29.450 29.450 29.329 0.121 RESID 56 (E): H 8.500 8.500 8.593 -0.093 RESID 57 (S): N 123.330 123.330 120.463 2.867 RESID 57 (S): CA 55.090 55.090 57.636 -2.546 RESID 57 (S): CB 64.890 64.890 63.973 0.917 RESID 57 (S): H 8.640 8.640 8.206 0.434 RESID 58 (V): N 122.060 122.060 124.883 -2.823 RESID 58 (V): CA 57.660 57.660 62.516 -4.856 RESID 58 (V): CB 31.640 31.640 34.186 -2.546 RESID 58 (V): H 8.480 8.480 8.432 0.048 RESID 59 (D): N 123.390 123.390 127.710 -4.320 RESID 59 (D): CA 54.960 54.960 53.537 1.423 RESID 59 (D): CB 42.840 42.840 42.037 0.803 RESID 59 (D): H 9.360 9.360 8.928 0.432 RESID 60 (G): N 105.230 105.230 107.453 -2.223 RESID 60 (G): CA 45.130 45.130 45.051 0.079 RESID 60 (G): H 8.210 8.210 7.515 0.695 RESID 61 (F): N 121.440 121.440 122.387 -0.947 RESID 61 (F): CA 57.330 57.330 58.341 -1.011 RESID 61 (F): CB 39.420 39.420 38.978 0.442 RESID 61 (F): H 8.330 8.330 8.457 -0.127 RESID 62 (K): N 119.870 119.870 126.585 -6.715 RESID 62 (K): CA 56.340 56.340 54.371 1.969 RESID 62 (K): CB 33.850 33.850 35.574 -1.724 RESID 62 (K): H 8.480 8.480 7.700 0.780 RESID 63 (L): N 125.160 125.160 122.607 2.553 RESID 63 (L): CA 56.220 56.220 57.289 -1.069 RESID 63 (L): CB 41.520 41.520 41.813 -0.293 RESID 63 (L): H 8.910 8.910 8.711 0.199 RESID 64 (I): N 119.660 119.660 114.321 5.339 RESID 64 (I): CA 62.420 62.420 63.793 -1.373 RESID 64 (I): CB 37.700 37.700 36.955 0.745 RESID 64 (I): H 8.210 8.210 7.870 0.340 RESID 65 (D): N 117.080 117.080 120.226 -3.146 RESID 65 (D): CA 57.420 57.420 56.334 1.086 RESID 65 (D): CB 38.350 38.350 40.043 -1.693 RESID 65 (D): H 7.710 7.710 7.675 0.035 RESID 66 (G): N 106.440 106.440 106.096 0.344 RESID 66 (G): CA 45.170 45.170 45.170 -0.000 RESID 66 (G): H 7.920 7.920 7.502 0.418 RESID 67 (D): N 118.490 118.490 120.106 -1.616 RESID 67 (D): CA 57.340 57.340 55.168 2.172 RESID 67 (D): CB 29.870 29.870 40.254 -10.384 RESID 67 (D): H 7.820 7.820 7.798 0.022 RESID 68 (F): N 125.320 125.320 118.910 6.410 RESID 68 (F): CA 56.090 56.090 56.398 -0.308 RESID 68 (F): CB 41.940 41.940 41.813 0.127 RESID 68 (F): H 8.310 8.310 7.613 0.697 RESID 69 (K): N 124.770 124.770 119.609 5.161 RESID 69 (K): CA 54.880 54.880 55.123 -0.242 RESID 69 (K): CB 36.920 36.920 35.786 1.134 RESID 69 (K): H 8.730 8.730 8.507 0.223 RESID 70 (Y): N 123.740 123.740 125.513 -1.773 RESID 70 (Y): CA 55.540 55.540 56.329 -0.789 RESID 70 (Y): CB 40.150 40.150 42.123 -1.973 RESID 70 (Y): H 8.680 8.680 8.390 0.290 RESID 71 (Y): N 123.920 123.920 122.958 0.962 RESID 71 (Y): CA 54.500 54.500 55.099 -0.599 RESID 71 (Y): CB 42.420 42.420 41.563 0.857 RESID 71 (Y): H 8.620 8.620 7.404 1.216 RESID 72 (S): N 113.820 113.820 114.539 -0.719 RESID 72 (S): CA 56.320 56.320 57.638 -1.318 RESID 72 (S): CB 65.790 65.790 66.999 -1.209 RESID 72 (S): H 8.800 8.800 8.388 0.412 RESID 73 (V): N 119.260 119.260 122.671 -3.411 RESID 73 (V): CA 60.730 60.730 59.738 0.992 RESID 73 (V): CB 33.870 33.870 35.321 -1.450 RESID 73 (V): H 8.170 8.170 8.111 0.059 RESID 74 (T): N 115.360 115.360 122.854 -7.494 RESID 74 (T): CA 59.040 59.040 60.834 -1.794 RESID 74 (T): CB 73.250 73.250 70.957 2.293 RESID 74 (T): H 9.200 9.200 8.016 1.184 RESID 75 (A): N 119.330 119.330 125.997 -6.667 RESID 75 (A): CA 51.390 51.390 50.483 0.907 RESID 75 (A): CB 22.380 22.380 22.654 -0.274 RESID 75 (A): H 9.130 9.130 8.305 0.825 RESID 76 (G): N 103.130 103.130 105.726 -2.596 RESID 76 (G): CA 45.900 45.900 44.911 0.989 RESID 76 (G): H 8.760 8.760 7.960 0.800 RESID 77 (P): CA 61.250 61.250 62.355 -1.105 RESID 77 (P): CB 32.590 32.590 33.257 -0.667 RESID 78 (V): N 115.250 115.250 119.452 -4.202 RESID 78 (V): CA 58.430 58.430 61.326 -2.896 RESID 78 (V): CB 32.700 32.700 35.451 -2.751 RESID 78 (V): H 8.240 8.240 7.958 0.282 RESID 79 (F): N 130.610 130.610 128.598 2.012 RESID 79 (F): CA 55.090 55.090 56.150 -1.060 RESID 79 (F): CB 41.590 41.590 43.020 -1.430 RESID 79 (F): H 9.540 9.540 8.425 1.115 RESID 80 (R): N 130.350 130.350 126.367 3.983 RESID 80 (R): CA 55.490 55.490 56.800 -1.310 RESID 80 (R): CB 29.520 29.520 30.291 -0.771 RESID 80 (R): H 8.810 8.810 8.097 0.713 RESID 81 (I): N 127.480 127.480 124.540 2.940 RESID 81 (I): CA 62.850 62.850 61.748 1.102 RESID 81 (I): CB 37.650 37.650 38.408 -0.758 RESID 81 (I): H 8.260 8.260 9.007 -0.747 RESID 82 (N): N 113.110 113.110 117.738 -4.628 RESID 82 (N): CA 55.630 55.630 51.907 3.723 RESID 82 (N): CB 43.210 43.210 39.370 3.840 RESID 82 (N): H 7.970 7.970 7.568 0.402 RESID 85 (V): N 118.090 118.090 123.668 -5.578 RESID 85 (V): CA 61.120 61.120 61.232 -0.112 RESID 85 (V): CB 34.910 34.910 35.131 -0.221 RESID 85 (V): H 7.840 7.840 7.193 0.647 RESID 86 (S): N 119.050 119.050 120.794 -1.744 RESID 86 (S): CA 57.100 57.100 56.217 0.883 RESID 86 (S): CB 65.400 65.400 66.424 -1.024 RESID 86 (S): H 8.240 8.240 8.188 0.052 RESID 87 (L): N 124.640 124.640 123.549 1.091 RESID 87 (L): CA 53.750 53.750 54.613 -0.863 RESID 87 (L): CB 46.320 46.320 46.043 0.277 RESID 87 (L): H 9.130 9.130 8.091 1.039 RESID 88 (Y): N 118.740 118.740 122.737 -3.997 RESID 88 (Y): CA 55.080 55.080 55.965 -0.885 RESID 88 (Y): CB 42.630 42.630 41.011 1.619 RESID 88 (Y): H 8.740 8.740 8.070 0.670 RESID 89 (G): N 103.920 103.920 106.966 -3.046 RESID 89 (G): CA 43.250 43.250 43.583 -0.333 RESID 89 (G): H 7.720 7.720 8.313 -0.593 RESID 90 (L): N 117.530 117.530 122.665 -5.135 RESID 90 (L): CA 53.200 53.200 53.901 -0.701 RESID 90 (L): CB 45.810 45.810 44.675 1.135 RESID 90 (L): H 8.520 8.520 7.973 0.547 RESID 91 (L): N 120.670 120.670 117.577 3.093 RESID 91 (L): CA 53.590 53.590 53.919 -0.329 RESID 91 (L): CB 46.330 46.330 45.542 0.788 RESID 91 (L): H 9.250 9.250 7.967 1.283 RESID 92 (G): N 108.770 108.770 108.802 -0.032 RESID 92 (G): CA 46.520 46.520 46.232 0.288 RESID 92 (G): H 8.480 8.480 8.738 -0.258 RESID 93 (A): N 126.760 126.760 121.089 5.671 RESID 93 (A): CA 49.890 49.890 51.226 -1.336 RESID 93 (A): CB 21.860 21.860 22.611 -0.751 RESID 93 (A): H 8.860 8.860 7.916 0.944 RESID 94 (G): N 107.510 107.510 106.807 0.703 RESID 94 (G): CA 42.760 42.760 44.163 -1.403 RESID 94 (G): H 8.880 8.880 8.552 0.328 RESID 95 (H): N 122.340 122.340 117.610 4.730 RESID 95 (H): CA 54.570 54.570 54.487 0.083 RESID 95 (H): CB 32.700 32.700 34.362 -1.662 RESID 95 (H): H 9.200 9.200 7.367 1.833 RESID 96 (G): N 112.170 112.170 107.787 4.383 RESID 96 (G): CA 43.150 43.150 44.067 -0.917 RESID 96 (G): H 8.620 8.620 8.137 0.483 RESID 97 (K): N 120.580 120.580 119.168 1.412 RESID 97 (K): CA 54.890 54.890 54.848 0.042 RESID 97 (K): CB 35.560 35.560 36.828 -1.268 RESID 97 (K): H 9.010 9.010 8.430 0.580 RESID 98 (A): N 126.740 126.740 123.968 2.772 RESID 98 (A): CA 50.020 50.020 50.909 -0.889 RESID 98 (A): CB 22.380 22.380 21.752 0.628 RESID 98 (A): H 9.120 9.120 8.131 0.989 RESID 99 (K): N 122.360 122.360 121.495 0.865 RESID 99 (K): CA 55.090 55.090 55.374 -0.284 RESID 99 (K): CB 34.970 34.970 35.142 -0.172 RESID 99 (K): H 8.580 8.580 8.696 -0.116 RESID 100 (F): N 121.170 121.170 122.644 -1.474 RESID 100 (F): CA 56.390 56.390 56.683 -0.293 RESID 100 (F): CB 42.110 42.110 39.402 2.708 RESID 100 (F): H 8.750 8.750 8.591 0.159 RESID 101 (S): N 117.280 117.280 114.867 2.413 RESID 101 (S): CA 57.070 57.070 56.587 0.483 RESID 101 (S): CB 65.830 65.830 65.337 0.493 RESID 101 (S): H 8.990 8.990 8.276 0.714 RESID 102 (S): N 117.600 117.600 115.971 1.629 RESID 102 (S): CA 56.500 56.500 58.041 -1.540 RESID 102 (S): CB 67.540 67.540 63.422 4.118 RESID 102 (S): H 8.680 8.680 8.234 0.446 RESID 103 (I): N 114.980 114.980 122.882 -7.902 RESID 103 (I): CA 59.180 59.180 60.130 -0.950 RESID 103 (I): CB 40.550 40.550 40.701 -0.151 RESID 103 (I): H 7.700 7.700 8.247 -0.547 RESID 104 (F): N 123.710 123.710 122.621 1.089 RESID 104 (F): CA 53.190 53.190 57.948 -4.758 RESID 104 (F): CB 43.900 43.900 39.435 4.465 RESID 104 (F): H 8.590 8.590 8.652 -0.062 RESID 105 (G): N 109.080 109.080 111.302 -2.222 RESID 105 (G): CA 45.420 45.420 44.428 0.992 RESID 105 (G): H 8.400 8.400 8.431 -0.031 RESID 106 (Q): N 119.680 119.680 120.238 -0.558 RESID 106 (Q): CA 53.720 53.720 55.304 -1.584 RESID 106 (Q): CB 30.100 30.100 29.950 0.150 RESID 106 (Q): H 8.530 8.530 8.320 0.210 RESID 107 (S): N 119.160 119.160 117.457 1.703 RESID 107 (S): CA 57.360 57.360 57.753 -0.393 RESID 107 (S): CB 66.050 66.050 63.429 2.621 RESID 107 (S): H 8.800 8.800 8.249 0.551 RESID 108 (E): N 125.360 125.360 120.590 4.770 RESID 108 (E): CA 58.910 58.910 55.235 3.675 RESID 108 (E): CB 40.880 40.880 33.330 7.550 RESID 108 (E): H 8.960 8.960 7.762 1.198 RESID 109 (S): N 118.890 118.890 115.097 3.793 RESID 109 (S): CA 56.710 56.710 57.382 -0.672 RESID 109 (S): CB 66.180 66.180 66.087 0.093 RESID 109 (S): H 9.080 9.080 8.399 0.681 RESID 110 (R): N 119.830 119.830 120.187 -0.357 RESID 110 (R): CA 58.390 58.390 55.254 3.136 RESID 110 (R): CB 40.940 40.940 34.698 6.242 RESID 110 (R): H 8.850 8.850 8.381 0.469 RESID 111 (S): N 114.870 114.870 115.539 -0.669 RESID 111 (S): CA 57.290 57.290 57.132 0.158 RESID 111 (S): CB 66.110 66.110 66.612 -0.502 RESID 111 (S): H 8.740 8.740 8.499 0.241 RESID 112 (K): N 120.870 120.870 120.753 0.117 RESID 112 (K): CA 55.150 55.150 56.135 -0.985 RESID 112 (K): CB 36.330 36.330 36.206 0.124 RESID 112 (K): H 8.520 8.520 8.610 -0.090 RESID 113 (T): N 121.390 121.390 116.774 4.616 RESID 113 (T): CA 61.250 61.250 61.187 0.063 RESID 113 (T): CB 70.010 70.010 70.747 -0.737 RESID 113 (T): H 8.440 8.440 8.375 0.065 RESID 114 (S): N 120.730 120.730 121.161 -0.431 RESID 114 (S): CA 56.190 56.190 57.403 -1.213 RESID 114 (S): CB 66.380 66.380 65.407 0.973 RESID 114 (S): H 9.350 9.350 8.290 1.060 RESID 115 (L): N 121.540 121.540 125.202 -3.662 RESID 115 (L): CA 55.480 55.480 54.766 0.714 RESID 115 (L): CB 42.890 42.890 43.108 -0.218 RESID 115 (L): H 8.200 8.200 9.002 -0.802 RESID 116 (A): N 129.060 129.060 122.961 6.099 RESID 116 (A): CA 49.960 49.960 50.602 -0.642 RESID 116 (A): CB 20.310 20.310 22.367 -2.057 RESID 116 (A): H 8.600 8.600 8.523 0.077 RESID 117 (Y): N 115.890 115.890 119.325 -3.435 RESID 117 (Y): CA 55.150 55.150 56.105 -0.954 RESID 117 (Y): CB 41.200 41.200 41.287 -0.087 RESID 117 (Y): H 8.450 8.450 7.954 0.496 RESID 118 (G): N 107.330 107.330 106.390 0.940 RESID 118 (G): CA 45.940 45.940 45.858 0.082 RESID 118 (G): H 9.340 9.340 8.165 1.175 RESID 119 (A): N 118.880 118.880 119.742 -0.862 RESID 119 (A): CA 51.320 51.320 50.882 0.438 RESID 119 (A): CB 22.120 22.120 22.296 -0.176 RESID 119 (A): H 8.770 8.770 7.002 1.768 RESID 120 (G): N 105.730 105.730 105.694 0.036 RESID 120 (G): CA 45.650 45.650 45.166 0.484 RESID 120 (G): H 7.940 7.940 7.455 0.485 RESID 121 (L): N 115.480 115.480 113.432 2.048 RESID 121 (L): CA 52.980 52.980 53.713 -0.733 RESID 121 (L): CB 46.460 46.460 45.714 0.746 RESID 121 (L): H 9.010 9.010 8.054 0.956 RESID 122 (Q): N 112.530 112.530 118.569 -6.039 RESID 122 (Q): CA 54.780 54.780 54.521 0.259 RESID 122 (Q): CB 31.400 31.400 33.248 -1.848 RESID 122 (Q): H 8.090 8.090 7.858 0.232 RESID 123 (F): N 126.050 126.050 123.826 2.224 RESID 123 (F): CA 54.180 54.180 56.211 -2.031 RESID 123 (F): CB 42.560 42.560 41.302 1.258 RESID 123 (F): H 10.020 10.020 8.811 1.209 RESID 124 (N): N 121.910 121.910 121.407 0.503 RESID 124 (N): CA 50.940 50.940 49.575 1.365 RESID 124 (N): CB 40.360 40.360 39.557 0.803 RESID 124 (N): H 9.520 9.520 8.349 1.171 RESID 125 (P): CA 63.390 63.390 62.147 1.243 RESID 125 (P): CB 31.210 31.210 32.617 -1.407 RESID 126 (H): N 116.830 116.830 116.881 -0.051 RESID 126 (H): CA 54.110 54.110 57.173 -3.063 RESID 126 (H): CB 34.910 34.910 29.249 5.661 RESID 126 (H): H 7.630 7.630 8.331 -0.701 RESID 127 (P): CA 65.370 65.370 63.997 1.373 RESID 127 (P): CB 31.030 31.030 30.125 0.905 RESID 128 (N): N 114.680 114.680 117.572 -2.892 RESID 128 (N): CA 53.990 53.990 53.978 0.012 RESID 128 (N): CB 40.550 40.550 41.018 -0.468 RESID 128 (N): H 10.460 10.460 9.009 1.451 RESID 129 (F): N 119.630 119.630 117.958 1.672 RESID 129 (F): CA 56.530 56.530 57.719 -1.189 RESID 129 (F): CB 44.310 44.310 42.960 1.350 RESID 129 (F): H 8.340 8.340 7.579 0.761 RESID 130 (V): N 123.000 123.000 120.338 2.662 RESID 130 (V): CA 60.340 60.340 61.128 -0.788 RESID 130 (V): CB 34.970 34.970 35.033 -0.063 RESID 130 (V): H 7.820 7.820 8.931 -1.111 RESID 131 (I): N 124.470 124.470 128.016 -3.546 RESID 131 (I): CA 60.210 60.210 60.672 -0.463 RESID 131 (I): CB 39.510 39.510 40.159 -0.649 RESID 131 (I): H 8.830 8.830 8.313 0.517 RESID 132 (D): N 130.700 130.700 128.510 2.190 RESID 132 (D): CA 53.530 53.530 52.761 0.769 RESID 132 (D): CB 47.620 47.620 44.231 3.389 RESID 132 (D): H 9.040 9.040 8.242 0.798 RESID 133 (A): N 126.900 126.900 128.634 -1.734 RESID 133 (A): CA 51.390 51.390 50.503 0.887 RESID 133 (A): CB 21.730 21.730 21.900 -0.170 RESID 133 (A): H 8.800 8.800 8.021 0.779 RESID 134 (S): N 113.760 113.760 117.465 -3.705 RESID 134 (S): CA 58.140 58.140 57.288 0.852 RESID 134 (S): CB 67.020 67.020 66.131 0.889 RESID 134 (S): H 9.160 9.160 8.058 1.102 RESID 135 (Y): N 118.500 118.500 115.219 3.281 RESID 135 (Y): CA 55.690 55.690 56.237 -0.547 RESID 135 (Y): CB 43.150 43.150 41.293 1.857 RESID 135 (Y): H 8.820 8.820 7.530 1.290 RESID 136 (E): N 126.290 126.290 119.026 7.264 RESID 136 (E): CA 53.530 53.530 54.968 -1.438 RESID 136 (E): CB 34.450 34.450 34.525 -0.075 RESID 136 (E): H 8.380 8.380 8.168 0.212 RESID 137 (Y): N 123.630 123.630 120.500 3.130 RESID 137 (Y): CA 55.670 55.670 56.648 -0.978 RESID 137 (Y): CB 43.150 43.150 42.658 0.492 RESID 137 (Y): H 9.300 9.300 8.752 0.548 RESID 138 (S): N 118.300 118.300 115.947 2.353 RESID 138 (S): CA 58.270 58.270 57.305 0.965 RESID 138 (S): CB 67.090 67.090 66.474 0.616 RESID 138 (S): H 7.980 7.980 8.827 -0.847 RESID 139 (K): N 127.450 127.450 125.313 2.137 RESID 139 (K): CA 55.160 55.160 55.696 -0.536 RESID 139 (K): CB 32.640 32.640 34.329 -1.689 RESID 139 (K): H 8.630 8.630 8.662 -0.032 RESID 140 (L): N 129.650 129.650 128.068 1.582 RESID 140 (L): CA 52.500 52.500 53.732 -1.232 RESID 140 (L): CB 40.000 40.000 45.179 -5.179 RESID 140 (L): H 9.060 9.060 8.014 1.046 RESID 141 (D): N 121.470 121.470 120.385 1.085 RESID 141 (D): CA 57.190 57.190 55.746 1.444 RESID 141 (D): CB 39.730 39.730 41.073 -1.343 RESID 141 (D): H 8.590 8.590 8.446 0.144 RESID 142 (D): N 121.510 121.510 118.567 2.943 RESID 142 (D): CA 55.180 55.180 54.367 0.813 RESID 142 (D): CB 41.090 41.090 42.143 -1.053 RESID 142 (D): H 8.430 8.430 8.250 0.180 RESID 143 (V): N 121.420 121.420 114.118 7.302 RESID 143 (V): CA 62.240 62.240 59.914 2.326 RESID 143 (V): CB 31.280 31.280 34.877 -3.597 RESID 143 (V): H 8.020 8.020 7.477 0.543 RESID 144 (K): N 127.950 127.950 123.373 4.577 RESID 144 (K): CA 55.440 55.440 55.899 -0.459 RESID 144 (K): CB 32.640 32.640 33.796 -1.156 RESID 144 (K): H 8.660 8.660 8.416 0.244 RESID 145 (V): N 124.120 124.120 125.649 -1.529 RESID 145 (V): CA 55.910 55.910 59.787 -3.877 RESID 145 (V): CB 32.570 32.570 33.907 -1.337 RESID 145 (V): H 8.720 8.720 7.888 0.832 RESID 146 (G): N 116.240 116.240 114.403 1.837 RESID 146 (G): CA 44.080 44.080 43.778 0.302 RESID 146 (G): H 8.400 8.400 8.556 -0.156 RESID 147 (T): N 124.620 124.620 115.473 9.147 RESID 147 (T): CA 61.450 61.450 59.497 1.953 RESID 147 (T): CB 70.260 70.260 71.597 -1.337 RESID 147 (T): H 9.080 9.080 8.584 0.496 RESID 148 (W): N 124.790 124.790 127.640 -2.850 RESID 148 (W): CA 54.770 54.770 55.932 -1.162 RESID 148 (W): CB 33.090 33.090 33.645 -0.555 RESID 148 (W): H 8.510 8.510 8.629 -0.119 RESID 149 (M): N 118.880 118.880 126.632 -7.752 RESID 149 (M): CA 54.540 54.540 53.238 1.302 RESID 149 (M): CB 34.640 34.640 35.640 -1.000 RESID 149 (M): H 9.150 9.150 7.908 1.242 RESID 150 (L): N 122.830 122.830 122.201 0.629 RESID 150 (L): CA 54.100 54.100 54.243 -0.144 RESID 150 (L): CB 45.800 45.800 45.213 0.587 RESID 150 (L): H 8.480 8.480 8.139 0.341 RESID 151 (G): N 112.730 112.730 108.279 4.451 RESID 151 (G): CA 45.940 45.940 45.954 -0.014 RESID 151 (G): H 9.820 9.820 8.045 1.775 RESID 152 (A): N 119.460 119.460 120.437 -0.977 RESID 152 (A): CA 49.760 49.760 50.185 -0.425 RESID 152 (A): CB 22.700 22.700 22.944 -0.244 RESID 152 (A): H 8.840 8.840 7.937 0.903 RESID 153 (G): N 104.360 104.360 107.232 -2.872 RESID 153 (G): CA 46.440 46.440 44.674 1.766 RESID 153 (G): H 8.540 8.540 8.508 0.032 RESID 154 (Y): N 120.680 120.680 114.725 5.955 RESID 154 (Y): CA 55.370 55.370 55.943 -0.573 RESID 154 (Y): CB 44.250 44.250 41.179 3.071 RESID 154 (Y): H 8.310 8.310 7.713 0.597 RESID 155 (R): N 127.050 127.050 124.002 3.048 RESID 155 (R): CA 53.480 53.480 55.836 -2.356 RESID 155 (R): CB 32.160 32.160 31.240 0.920 RESID 155 (R): H 7.640 7.640 8.642 -1.002 N HA C CA CB H RESID 3 (E): -1.655 ----- ----- 0.151 -0.931 -0.800 RESID 4 (S): 1.702 ----- ----- 0.297 -0.716 0.556 RESID 5 (S): 0.898 ----- ----- 0.451 0.250 0.679 RESID 6 (I): -4.137 ----- ----- -6.434 -6.652 1.432 RESID 7 (S): -5.431 ----- ----- -0.210 -0.216 0.424 RESID 8 (I): -8.064 ----- ----- -0.678 -1.426 0.185 RESID 9 (G): -2.190 ----- ----- -0.032 ----- 1.273 RESID 10 (Y): 2.161 ----- ----- 0.027 -0.060 0.922 RESID 11 (A): 1.975 ----- ----- -1.667 -0.956 -0.921 RESID 12 (Q): -1.214 ----- ----- -0.260 -1.560 0.163 RESID 13 (S): 4.672 ----- ----- 0.074 0.004 -0.174 RESID 14 (R): -5.052 ----- ----- 0.152 0.137 -0.587 RESID 15 (V): -4.986 ----- ----- 0.569 -1.551 0.541 RESID 16 (K): 0.723 ----- ----- -0.844 1.955 0.200 RESID 17 (E): -5.772 ----- ----- -0.350 1.374 -0.423 RESID 18 (D): 0.078 ----- ----- 1.225 -7.408 -0.344 RESID 19 (G): 10.110 ----- ----- -0.322 ----- 0.149 RESID 20 (Y): -7.226 ----- ----- 2.423 4.195 0.019 RESID 21 (K): 3.348 ----- ----- 0.099 -3.395 -0.588 RESID 22 (L): 1.470 ----- ----- 2.166 -1.393 0.359 RESID 23 (D): -0.656 ----- ----- -2.044 -3.789 0.035 RESID 24 (K): 0.509 ----- ----- 1.009 -2.043 1.497 RESID 25 (N): 5.816 ----- ----- 3.633 2.538 0.129 RESID 26 (P): ----- ----- ----- 0.702 -2.752 ----- RESID 27 (R): 1.488 ----- ----- -1.373 2.146 -0.106 RESID 28 (G): -0.115 ----- ----- 2.282 ----- 1.097 RESID 29 (F): 3.551 ----- ----- -1.416 0.237 0.171 RESID 30 (N): -3.974 ----- ----- -2.344 3.976 0.001 RESID 31 (L): 0.021 ----- ----- 0.080 0.195 0.255 RESID 32 (K): -6.114 ----- ----- 1.138 -0.351 0.627 RESID 33 (Y): -2.475 ----- ----- -0.868 -0.368 0.320 RESID 34 (R): -0.018 ----- ----- -1.364 0.158 1.086 RESID 35 (Y): -3.835 ----- ----- 0.253 0.644 0.721 RESID 39 (N): 5.308 ----- ----- 1.560 0.930 -0.370 RESID 40 (D): -7.364 ----- ----- 1.897 2.103 0.566 RESID 41 (W): 4.975 ----- ----- -0.379 3.016 0.971 RESID 42 (G): -1.086 ----- ----- 1.440 ----- 0.529 RESID 43 (V): -2.291 ----- ----- -2.084 0.303 1.071 RESID 44 (I): -1.004 ----- ----- -0.381 0.767 1.068 RESID 45 (G): -3.565 ----- ----- -0.487 ----- 0.682 RESID 46 (S): -2.103 ----- ----- 0.068 -1.049 0.523 RESID 47 (F): 0.020 ----- ----- -1.192 -0.331 0.253 RESID 48 (A): 8.017 ----- ----- -0.685 -1.904 0.321 RESID 49 (Q): -2.208 ----- ----- -0.504 -1.966 -0.713 RESID 50 (T): 1.588 ----- ----- -2.059 -0.714 0.975 RESID 51 (R): -6.245 ----- ----- 0.500 1.168 0.547 RESID 52 (R): -4.792 ----- ----- 1.347 -1.728 0.561 RESID 53 (G): 0.854 ----- ----- 0.042 ----- -0.330 RESID 54 (F): -3.072 ----- ----- -2.942 -8.898 -0.405 RESID 55 (E): -1.744 ----- ----- -0.243 1.313 -0.008 RESID 56 (E): -2.131 ----- ----- -0.067 0.121 -0.093 RESID 57 (S): 2.867 ----- ----- -2.546 0.917 0.434 RESID 58 (V): -2.823 ----- ----- -4.856 -2.546 0.048 RESID 59 (D): -4.320 ----- ----- 1.423 0.803 0.432 RESID 60 (G): -2.223 ----- ----- 0.079 ----- 0.695 RESID 61 (F): -0.947 ----- ----- -1.011 0.442 -0.127 RESID 62 (K): -6.715 ----- ----- 1.969 -1.724 0.780 RESID 63 (L): 2.553 ----- ----- -1.069 -0.293 0.199 RESID 64 (I): 5.339 ----- ----- -1.373 0.745 0.340 RESID 65 (D): -3.146 ----- ----- 1.086 -1.693 0.035 RESID 66 (G): 0.344 ----- ----- -0.000 ----- 0.418 RESID 67 (D): -1.616 ----- ----- 2.172 -10.384 0.022 RESID 68 (F): 6.410 ----- ----- -0.308 0.127 0.697 RESID 69 (K): 5.161 ----- ----- -0.242 1.134 0.223 RESID 70 (Y): -1.773 ----- ----- -0.789 -1.973 0.290 RESID 71 (Y): 0.962 ----- ----- -0.599 0.857 1.216 RESID 72 (S): -0.719 ----- ----- -1.318 -1.209 0.412 RESID 73 (V): -3.411 ----- ----- 0.992 -1.450 0.059 RESID 74 (T): -7.494 ----- ----- -1.794 2.293 1.184 RESID 75 (A): -6.667 ----- ----- 0.907 -0.274 0.825 RESID 76 (G): -2.596 ----- ----- 0.989 ----- 0.800 RESID 77 (P): ----- ----- ----- -1.105 -0.667 ----- RESID 78 (V): -4.202 ----- ----- -2.896 -2.751 0.282 RESID 79 (F): 2.012 ----- ----- -1.060 -1.430 1.115 RESID 80 (R): 3.983 ----- ----- -1.310 -0.771 0.713 RESID 81 (I): 2.940 ----- ----- 1.102 -0.758 -0.747 RESID 82 (N): -4.628 ----- ----- 3.723 3.840 0.402 RESID 85 (V): -5.578 ----- ----- -0.112 -0.221 0.647 RESID 86 (S): -1.744 ----- ----- 0.883 -1.024 0.052 RESID 87 (L): 1.091 ----- ----- -0.863 0.277 1.039 RESID 88 (Y): -3.997 ----- ----- -0.885 1.619 0.670 RESID 89 (G): -3.046 ----- ----- -0.333 ----- -0.593 RESID 90 (L): -5.135 ----- ----- -0.701 1.135 0.547 RESID 91 (L): 3.093 ----- ----- -0.329 0.788 1.283 RESID 92 (G): -0.032 ----- ----- 0.288 ----- -0.258 RESID 93 (A): 5.671 ----- ----- -1.336 -0.751 0.944 RESID 94 (G): 0.703 ----- ----- -1.403 ----- 0.328 RESID 95 (H): 4.730 ----- ----- 0.083 -1.662 1.833 RESID 96 (G): 4.383 ----- ----- -0.917 ----- 0.483 RESID 97 (K): 1.412 ----- ----- 0.042 -1.268 0.580 RESID 98 (A): 2.772 ----- ----- -0.889 0.628 0.989 RESID 99 (K): 0.865 ----- ----- -0.284 -0.172 -0.116 RESID 100 (F): -1.474 ----- ----- -0.293 2.708 0.159 RESID 101 (S): 2.413 ----- ----- 0.483 0.493 0.714 RESID 102 (S): 1.629 ----- ----- -1.540 4.118 0.446 RESID 103 (I): -7.902 ----- ----- -0.950 -0.151 -0.547 RESID 104 (F): 1.089 ----- ----- -4.758 4.465 -0.062 RESID 105 (G): -2.222 ----- ----- 0.992 ----- -0.031 RESID 106 (Q): -0.558 ----- ----- -1.584 0.150 0.210 RESID 107 (S): 1.703 ----- ----- -0.393 2.621 0.551 RESID 108 (E): 4.770 ----- ----- 3.675 7.550 1.198 RESID 109 (S): 3.793 ----- ----- -0.672 0.093 0.681 RESID 110 (R): -0.357 ----- ----- 3.136 6.242 0.469 RESID 111 (S): -0.669 ----- ----- 0.158 -0.502 0.241 RESID 112 (K): 0.117 ----- ----- -0.985 0.124 -0.090 RESID 113 (T): 4.616 ----- ----- 0.063 -0.737 0.065 RESID 114 (S): -0.431 ----- ----- -1.213 0.973 1.060 RESID 115 (L): -3.662 ----- ----- 0.714 -0.218 -0.802 RESID 116 (A): 6.099 ----- ----- -0.642 -2.057 0.077 RESID 117 (Y): -3.435 ----- ----- -0.954 -0.087 0.496 RESID 118 (G): 0.940 ----- ----- 0.082 ----- 1.175 RESID 119 (A): -0.862 ----- ----- 0.438 -0.176 1.768 RESID 120 (G): 0.036 ----- ----- 0.484 ----- 0.485 RESID 121 (L): 2.048 ----- ----- -0.733 0.746 0.956 RESID 122 (Q): -6.039 ----- ----- 0.259 -1.848 0.232 RESID 123 (F): 2.224 ----- ----- -2.031 1.258 1.209 RESID 124 (N): 0.503 ----- ----- 1.365 0.803 1.171 RESID 125 (P): ----- ----- ----- 1.243 -1.407 ----- RESID 126 (H): -0.051 ----- ----- -3.063 5.661 -0.701 RESID 127 (P): ----- ----- ----- 1.373 0.905 ----- RESID 128 (N): -2.892 ----- ----- 0.012 -0.468 1.451 RESID 129 (F): 1.672 ----- ----- -1.189 1.350 0.761 RESID 130 (V): 2.662 ----- ----- -0.788 -0.063 -1.111 RESID 131 (I): -3.546 ----- ----- -0.463 -0.649 0.517 RESID 132 (D): 2.190 ----- ----- 0.769 3.389 0.798 RESID 133 (A): -1.734 ----- ----- 0.887 -0.170 0.779 RESID 134 (S): -3.705 ----- ----- 0.852 0.889 1.102 RESID 135 (Y): 3.281 ----- ----- -0.547 1.857 1.290 RESID 136 (E): 7.264 ----- ----- -1.438 -0.075 0.212 RESID 137 (Y): 3.130 ----- ----- -0.978 0.492 0.548 RESID 138 (S): 2.353 ----- ----- 0.965 0.616 -0.847 RESID 139 (K): 2.137 ----- ----- -0.536 -1.689 -0.032 RESID 140 (L): 1.582 ----- ----- -1.232 -5.179 1.046 RESID 141 (D): 1.085 ----- ----- 1.444 -1.343 0.144 RESID 142 (D): 2.943 ----- ----- 0.813 -1.053 0.180 RESID 143 (V): 7.302 ----- ----- 2.326 -3.597 0.543 RESID 144 (K): 4.577 ----- ----- -0.459 -1.156 0.244 RESID 145 (V): -1.529 ----- ----- -3.877 -1.337 0.832 RESID 146 (G): 1.837 ----- ----- 0.302 ----- -0.156 RESID 147 (T): 9.147 ----- ----- 1.953 -1.337 0.496 RESID 148 (W): -2.850 ----- ----- -1.162 -0.555 -0.119 RESID 149 (M): -7.752 ----- ----- 1.302 -1.000 1.242 RESID 150 (L): 0.629 ----- ----- -0.144 0.587 0.341 RESID 151 (G): 4.451 ----- ----- -0.014 ----- 1.775 RESID 152 (A): -0.977 ----- ----- -0.425 -0.244 0.903 RESID 153 (G): -2.872 ----- ----- 1.766 ----- 0.032 RESID 154 (Y): 5.955 ----- ----- -0.573 3.071 0.597 RESID 155 (R): 3.048 ----- ----- -2.356 0.920 -1.002 DATA CS_STAT_INFO N RMS: 3.804 ppm Count: 145 Average Difference: 0.073 +/- 3.816 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 149 Average Difference: 0.208 +/- 1.513 ppm DATA CS_STAT_INFO CB RMS: 2.425 ppm Count: 129 Average Difference: 0.132 +/- 2.431 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 145 Average Difference: -0.400 +/- 0.598 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 109.299 2.981 RESID 2 (G): CA 44.830 44.830 44.822 0.008 RESID 2 (G): H 8.460 8.460 8.052 0.408 RESID 3 (E): N 118.460 118.460 122.304 -3.844 RESID 3 (E): CA 56.840 56.840 55.960 0.880 RESID 3 (E): CB 29.980 29.980 31.717 -1.737 RESID 3 (E): H 7.630 7.630 8.386 -0.756 RESID 4 (S): N 119.000 119.000 116.921 2.079 RESID 4 (S): CA 57.280 57.280 57.689 -0.409 RESID 4 (S): CB 65.860 65.860 65.090 0.770 RESID 4 (S): H 8.820 8.820 8.567 0.253 RESID 5 (S): N 118.300 118.300 120.912 -2.612 RESID 5 (S): CA 57.560 57.560 57.990 -0.430 RESID 5 (S): CB 65.480 65.480 66.283 -0.803 RESID 5 (S): H 8.700 8.700 8.154 0.546 RESID 6 (I): N 123.240 123.240 117.801 5.439 RESID 6 (I): CA 54.110 54.110 59.350 -5.240 RESID 6 (I): CB 33.870 33.870 41.962 -8.092 RESID 6 (I): H 9.080 9.080 7.979 1.101 RESID 7 (S): N 116.100 116.100 115.074 1.026 RESID 7 (S): CA 57.130 57.130 57.409 -0.279 RESID 7 (S): CB 65.710 65.710 65.606 0.103 RESID 7 (S): H 8.570 8.570 7.974 0.596 RESID 8 (I): N 114.140 114.140 124.007 -9.867 RESID 8 (I): CA 58.460 58.460 59.737 -1.277 RESID 8 (I): CB 40.880 40.880 41.918 -1.038 RESID 8 (I): H 8.300 8.300 8.300 -0.000 RESID 9 (G): N 109.200 109.200 110.104 -0.904 RESID 9 (G): CA 45.550 45.550 45.479 0.071 RESID 9 (G): H 9.060 9.060 7.883 1.177 RESID 10 (Y): N 121.410 121.410 119.050 2.360 RESID 10 (Y): CA 56.970 56.970 56.923 0.047 RESID 10 (Y): CB 41.520 41.520 41.888 -0.368 RESID 10 (Y): H 8.870 8.870 8.125 0.745 RESID 11 (A): N 125.250 125.250 124.591 0.659 RESID 11 (A): CA 48.740 48.740 50.317 -1.577 RESID 11 (A): CB 21.610 21.610 21.492 0.118 RESID 11 (A): H 7.210 7.210 8.261 -1.051 RESID 12 (Q): N 119.180 119.180 122.787 -3.607 RESID 12 (Q): CA 54.690 54.690 54.627 0.063 RESID 12 (Q): CB 32.000 32.000 33.779 -1.779 RESID 12 (Q): H 8.330 8.330 8.144 0.186 RESID 13 (S): N 122.790 122.790 116.510 6.280 RESID 13 (S): CA 57.780 57.780 57.249 0.531 RESID 13 (S): CB 64.540 64.540 65.863 -1.323 RESID 13 (S): H 8.610 8.610 8.637 -0.027 RESID 14 (R): N 121.140 121.140 122.939 -1.799 RESID 14 (R): CA 54.960 54.960 55.787 -0.827 RESID 14 (R): CB 32.370 32.370 32.163 0.207 RESID 14 (R): H 8.520 8.520 8.246 0.274 RESID 15 (V): N 115.890 115.890 120.702 -4.812 RESID 15 (V): CA 60.970 60.970 60.012 0.958 RESID 15 (V): CB 34.320 34.320 36.161 -1.841 RESID 15 (V): H 8.440 8.440 7.924 0.516 RESID 16 (K): N 126.010 126.010 126.744 -0.734 RESID 16 (K): CA 55.120 55.120 55.811 -0.691 RESID 16 (K): CB 34.350 34.350 32.192 2.158 RESID 16 (K): H 8.850 8.850 8.582 0.268 RESID 17 (E): N 119.140 119.140 123.459 -4.319 RESID 17 (E): CA 54.460 54.460 55.286 -0.826 RESID 17 (E): CB 33.430 33.430 31.272 2.158 RESID 17 (E): H 8.030 8.030 8.385 -0.355 RESID 18 (D): N 120.280 120.280 120.301 -0.021 RESID 18 (D): CA 56.500 56.500 54.446 2.054 RESID 18 (D): CB 33.780 33.780 41.236 -7.456 RESID 18 (D): H 8.120 8.120 8.312 -0.192 RESID 19 (G): N 118.750 118.750 111.397 7.353 RESID 19 (G): CA 44.130 44.130 44.625 -0.495 RESID 19 (G): H 8.430 8.430 8.328 0.102 RESID 20 (Y): N 117.080 117.080 125.083 -8.003 RESID 20 (Y): CA 60.940 60.940 57.142 3.798 RESID 20 (Y): CB 42.010 42.010 38.141 3.869 RESID 20 (Y): H 8.610 8.610 8.666 -0.056 RESID 21 (K): N 127.240 127.240 123.389 3.851 RESID 21 (K): CA 56.760 56.760 57.398 -0.638 RESID 21 (K): CB 29.100 29.100 32.603 -3.503 RESID 21 (K): H 7.970 7.970 8.635 -0.665 RESID 22 (L): N 122.270 122.270 121.744 0.526 RESID 22 (L): CA 59.170 59.170 57.321 1.849 RESID 22 (L): CB 40.030 40.030 42.143 -2.113 RESID 22 (L): H 8.370 8.370 7.854 0.516 RESID 23 (D): N 114.790 114.790 114.776 0.014 RESID 23 (D): CA 51.840 51.840 53.607 -1.767 RESID 23 (D): CB 37.730 37.730 41.250 -3.520 RESID 23 (D): H 8.210 8.210 8.186 0.024 RESID 24 (K): N 115.470 115.470 114.593 0.877 RESID 24 (K): CA 58.860 58.860 57.693 1.167 RESID 24 (K): CB 28.330 28.330 30.133 -1.803 RESID 24 (K): H 9.230 9.230 8.053 1.177 RESID 25 (N): N 121.610 121.610 118.674 2.936 RESID 25 (N): CA 54.430 54.430 50.499 3.931 RESID 25 (N): CB 42.500 42.500 38.902 3.598 RESID 25 (N): H 8.150 8.150 7.901 0.249 RESID 26 (P): CA 63.340 63.340 62.673 0.667 RESID 26 (P): CB 30.940 30.940 34.057 -3.117 RESID 27 (R): N 120.730 120.730 117.957 2.773 RESID 27 (R): CA 54.340 54.340 55.327 -0.987 RESID 27 (R): CB 33.500 33.500 33.245 0.255 RESID 27 (R): H 8.290 8.290 8.386 -0.096 RESID 28 (G): N 112.000 112.000 109.761 2.239 RESID 28 (G): CA 46.940 46.940 44.778 2.162 RESID 28 (G): H 8.810 8.810 7.790 1.020 RESID 29 (F): N 121.230 121.230 117.276 3.954 RESID 29 (F): CA 55.230 55.230 57.038 -1.808 RESID 29 (F): CB 43.700 43.700 42.933 0.767 RESID 29 (F): H 8.470 8.470 8.037 0.433 RESID 30 (N): N 117.250 117.250 120.748 -3.498 RESID 30 (N): CA 50.220 50.220 52.230 -2.010 RESID 30 (N): CB 45.810 45.810 40.501 5.309 RESID 30 (N): H 8.630 8.630 8.563 0.067 RESID 31 (L): N 128.180 128.180 126.511 1.669 RESID 31 (L): CA 53.930 53.930 53.910 0.020 RESID 31 (L): CB 45.810 45.810 44.129 1.681 RESID 31 (L): H 9.080 9.080 9.073 0.007 RESID 32 (K): N 119.980 119.980 120.782 -0.802 RESID 32 (K): CA 55.730 55.730 54.814 0.916 RESID 32 (K): CB 36.070 36.070 36.811 -0.741 RESID 32 (K): H 8.780 8.780 7.930 0.850 RESID 33 (Y): N 121.500 121.500 120.022 1.478 RESID 33 (Y): CA 55.830 55.830 57.132 -1.302 RESID 33 (Y): CB 42.110 42.110 42.249 -0.139 RESID 33 (Y): H 8.640 8.640 8.809 -0.169 RESID 34 (R): N 128.980 128.980 120.819 8.161 RESID 34 (R): CA 52.690 52.690 55.003 -2.313 RESID 34 (R): CB 34.320 34.320 33.921 0.399 RESID 34 (R): H 8.830 8.830 8.723 0.107 RESID 35 (Y): N 124.820 124.820 125.241 -0.421 RESID 35 (Y): CA 56.640 56.640 57.135 -0.495 RESID 35 (Y): CB 41.980 41.980 41.684 0.296 RESID 35 (Y): H 8.840 8.840 8.119 0.721 RESID 39 (N): N 127.690 127.690 116.203 11.487 RESID 39 (N): CA 54.850 54.850 54.517 0.333 RESID 39 (N): CB 38.290 38.290 38.376 -0.086 RESID 39 (N): H 7.990 7.990 8.552 -0.562 RESID 40 (D): N 115.200 115.200 115.830 -0.630 RESID 40 (D): CA 55.210 55.210 52.782 2.428 RESID 40 (D): CB 44.010 44.010 42.447 1.563 RESID 40 (D): H 8.370 8.370 7.587 0.783 RESID 41 (W): N 124.210 124.210 120.451 3.759 RESID 41 (W): CA 55.840 55.840 56.659 -0.819 RESID 41 (W): CB 33.540 33.540 30.452 3.088 RESID 41 (W): H 9.130 9.130 8.432 0.698 RESID 42 (G): N 107.800 107.800 109.099 -1.299 RESID 42 (G): CA 45.870 45.870 44.776 1.094 RESID 42 (G): H 8.610 8.610 8.172 0.438 RESID 43 (V): N 116.260 116.260 118.960 -2.700 RESID 43 (V): CA 58.980 58.980 60.602 -1.623 RESID 43 (V): CB 35.430 35.430 35.609 -0.179 RESID 43 (V): H 8.880 8.880 7.806 1.074 RESID 44 (I): N 124.720 124.720 127.115 -2.395 RESID 44 (I): CA 58.390 58.390 59.910 -1.520 RESID 44 (I): CB 42.890 42.890 41.147 1.743 RESID 44 (I): H 9.110 9.110 8.105 1.005 RESID 45 (G): N 110.610 110.610 113.600 -2.990 RESID 45 (G): CA 43.150 43.150 43.669 -0.519 RESID 45 (G): H 8.910 8.910 8.366 0.544 RESID 46 (S): N 116.210 116.210 119.390 -3.180 RESID 46 (S): CA 56.250 56.250 57.576 -1.326 RESID 46 (S): CB 63.720 63.720 66.213 -2.493 RESID 46 (S): H 9.250 9.250 8.714 0.536 RESID 47 (F): N 126.400 126.400 122.832 3.568 RESID 47 (F): CA 55.090 55.090 56.600 -1.510 RESID 47 (F): CB 42.560 42.560 42.789 -0.229 RESID 47 (F): H 8.940 8.940 9.372 -0.432 RESID 48 (A): N 131.930 131.930 123.647 8.283 RESID 48 (A): CA 50.350 50.350 50.770 -0.420 RESID 48 (A): CB 21.280 21.280 23.189 -1.909 RESID 48 (A): H 8.790 8.790 8.737 0.053 RESID 49 (Q): N 116.070 116.070 118.567 -2.497 RESID 49 (Q): CA 54.110 54.110 53.947 0.163 RESID 49 (Q): CB 31.140 31.140 32.259 -1.119 RESID 49 (Q): H 7.720 7.720 8.336 -0.616 RESID 50 (T): N 115.990 115.990 111.369 4.621 RESID 50 (T): CA 59.270 59.270 60.379 -1.109 RESID 50 (T): CB 70.980 70.980 72.749 -1.769 RESID 50 (T): H 9.470 9.470 8.848 0.622 RESID 51 (R): N 117.600 117.600 121.523 -3.923 RESID 51 (R): CA 55.350 55.350 55.629 -0.279 RESID 51 (R): CB 33.610 33.610 33.983 -0.373 RESID 51 (R): H 8.600 8.600 8.101 0.499 RESID 52 (R): N 121.400 121.400 126.890 -5.490 RESID 52 (R): CA 56.910 56.910 55.428 1.482 RESID 52 (R): CB 29.370 29.370 30.825 -1.455 RESID 52 (R): H 8.380 8.380 8.136 0.244 RESID 53 (G): N 111.040 111.040 110.394 0.646 RESID 53 (G): CA 45.190 45.190 45.352 -0.162 RESID 53 (G): H 8.330 8.330 8.777 -0.447 RESID 54 (F): N 119.210 119.210 121.010 -1.800 RESID 54 (F): CA 55.670 55.670 59.568 -3.898 RESID 54 (F): CB 29.220 29.220 39.994 -10.774 RESID 54 (F): H 7.720 7.720 7.730 -0.010 RESID 55 (E): N 123.470 123.470 124.213 -0.743 RESID 55 (E): CA 55.580 55.580 55.687 -0.107 RESID 55 (E): CB 32.920 32.920 30.564 2.357 RESID 55 (E): H 8.400 8.400 7.545 0.855 RESID 56 (E): N 121.950 121.950 121.146 0.804 RESID 56 (E): CA 56.690 56.690 56.606 0.084 RESID 56 (E): CB 29.450 29.450 30.022 -0.572 RESID 56 (E): H 8.500 8.500 8.329 0.171 RESID 57 (S): N 123.330 123.330 117.536 5.794 RESID 57 (S): CA 55.090 55.090 57.444 -2.354 RESID 57 (S): CB 64.890 64.890 64.795 0.095 RESID 57 (S): H 8.640 8.640 8.261 0.379 RESID 58 (V): N 122.060 122.060 122.097 -0.037 RESID 58 (V): CA 57.660 57.660 61.956 -4.296 RESID 58 (V): CB 31.640 31.640 34.107 -2.467 RESID 58 (V): H 8.480 8.480 8.325 0.155 RESID 59 (D): N 123.390 123.390 124.880 -1.490 RESID 59 (D): CA 54.960 54.960 54.980 -0.020 RESID 59 (D): CB 42.840 42.840 41.357 1.483 RESID 59 (D): H 9.360 9.360 8.527 0.833 RESID 60 (G): N 105.230 105.230 106.269 -1.039 RESID 60 (G): CA 45.130 45.130 44.472 0.658 RESID 60 (G): H 8.210 8.210 7.450 0.760 RESID 61 (F): N 121.440 121.440 120.317 1.123 RESID 61 (F): CA 57.330 57.330 58.774 -1.444 RESID 61 (F): CB 39.420 39.420 40.003 -0.583 RESID 61 (F): H 8.330 8.330 8.273 0.057 RESID 62 (K): N 119.870 119.870 121.739 -1.869 RESID 62 (K): CA 56.340 56.340 55.219 1.121 RESID 62 (K): CB 33.850 33.850 34.566 -0.716 RESID 62 (K): H 8.480 8.480 8.128 0.352 RESID 63 (L): N 125.160 125.160 123.124 2.036 RESID 63 (L): CA 56.220 56.220 57.209 -0.989 RESID 63 (L): CB 41.520 41.520 41.572 -0.052 RESID 63 (L): H 8.910 8.910 9.008 -0.098 RESID 64 (I): N 119.660 119.660 113.755 5.905 RESID 64 (I): CA 62.420 62.420 63.211 -0.791 RESID 64 (I): CB 37.700 37.700 36.830 0.870 RESID 64 (I): H 8.210 8.210 8.005 0.205 RESID 65 (D): N 117.080 117.080 121.419 -4.339 RESID 65 (D): CA 57.420 57.420 56.698 0.722 RESID 65 (D): CB 38.350 38.350 40.659 -2.309 RESID 65 (D): H 7.710 7.710 7.741 -0.031 RESID 66 (G): N 106.440 106.440 106.092 0.348 RESID 66 (G): CA 45.170 45.170 45.145 0.025 RESID 66 (G): H 7.920 7.920 7.597 0.323 RESID 67 (D): N 118.490 118.490 121.400 -2.910 RESID 67 (D): CA 57.340 57.340 55.205 2.135 RESID 67 (D): CB 29.870 29.870 41.651 -11.781 RESID 67 (D): H 7.820 7.820 7.926 -0.106 RESID 68 (F): N 125.320 125.320 117.877 7.443 RESID 68 (F): CA 56.090 56.090 58.176 -2.086 RESID 68 (F): CB 41.940 41.940 40.919 1.021 RESID 68 (F): H 8.310 8.310 8.571 -0.261 RESID 69 (K): N 124.770 124.770 123.794 0.976 RESID 69 (K): CA 54.880 54.880 55.273 -0.392 RESID 69 (K): CB 36.920 36.920 35.772 1.148 RESID 69 (K): H 8.730 8.730 8.872 -0.142 RESID 70 (Y): N 123.740 123.740 128.262 -4.522 RESID 70 (Y): CA 55.540 55.540 56.693 -1.153 RESID 70 (Y): CB 40.150 40.150 42.161 -2.011 RESID 70 (Y): H 8.680 8.680 8.443 0.237 RESID 71 (Y): N 123.920 123.920 127.268 -3.348 RESID 71 (Y): CA 54.500 54.500 56.480 -1.980 RESID 71 (Y): CB 42.420 42.420 42.545 -0.125 RESID 71 (Y): H 8.620 8.620 8.095 0.525 RESID 72 (S): N 113.820 113.820 115.492 -1.672 RESID 72 (S): CA 56.320 56.320 56.741 -0.421 RESID 72 (S): CB 65.790 65.790 65.197 0.593 RESID 72 (S): H 8.800 8.800 8.552 0.248 RESID 73 (V): N 119.260 119.260 120.676 -1.416 RESID 73 (V): CA 60.730 60.730 59.505 1.225 RESID 73 (V): CB 33.870 33.870 35.209 -1.339 RESID 73 (V): H 8.170 8.170 8.065 0.105 RESID 74 (T): N 115.360 115.360 117.556 -2.196 RESID 74 (T): CA 59.040 59.040 61.401 -2.361 RESID 74 (T): CB 73.250 73.250 71.363 1.887 RESID 74 (T): H 9.200 9.200 8.246 0.954 RESID 75 (A): N 119.330 119.330 126.808 -7.478 RESID 75 (A): CA 51.390 51.390 50.903 0.487 RESID 75 (A): CB 22.380 22.380 22.585 -0.205 RESID 75 (A): H 9.130 9.130 8.743 0.387 RESID 76 (G): N 103.130 103.130 106.283 -3.153 RESID 76 (G): CA 45.900 45.900 44.718 1.182 RESID 76 (G): H 8.760 8.760 7.984 0.776 RESID 77 (P): CA 61.250 61.250 62.476 -1.226 RESID 77 (P): CB 32.590 32.590 33.431 -0.841 RESID 78 (V): N 115.250 115.250 118.675 -3.425 RESID 78 (V): CA 58.430 58.430 60.535 -2.105 RESID 78 (V): CB 32.700 32.700 35.074 -2.374 RESID 78 (V): H 8.240 8.240 8.022 0.218 RESID 79 (F): N 130.610 130.610 128.602 2.008 RESID 79 (F): CA 55.090 55.090 55.625 -0.535 RESID 79 (F): CB 41.590 41.590 43.108 -1.518 RESID 79 (F): H 9.540 9.540 8.438 1.102 RESID 80 (R): N 130.350 130.350 125.620 4.730 RESID 80 (R): CA 55.490 55.490 54.415 1.075 RESID 80 (R): CB 29.520 29.520 29.756 -0.236 RESID 80 (R): H 8.810 8.810 7.871 0.939 RESID 81 (I): N 127.480 127.480 122.954 4.526 RESID 81 (I): CA 62.850 62.850 62.390 0.460 RESID 81 (I): CB 37.650 37.650 39.229 -1.579 RESID 81 (I): H 8.260 8.260 8.717 -0.457 RESID 82 (N): N 113.110 113.110 114.334 -1.224 RESID 82 (N): CA 55.630 55.630 53.159 2.471 RESID 82 (N): CB 43.210 43.210 40.083 3.127 RESID 82 (N): H 7.970 7.970 7.551 0.419 RESID 85 (V): N 118.090 118.090 119.037 -0.947 RESID 85 (V): CA 61.120 61.120 61.321 -0.201 RESID 85 (V): CB 34.910 34.910 35.398 -0.488 RESID 85 (V): H 7.840 7.840 7.585 0.255 RESID 86 (S): N 119.050 119.050 122.164 -3.114 RESID 86 (S): CA 57.100 57.100 57.389 -0.289 RESID 86 (S): CB 65.400 65.400 66.397 -0.997 RESID 86 (S): H 8.240 8.240 8.094 0.146 RESID 87 (L): N 124.640 124.640 125.393 -0.753 RESID 87 (L): CA 53.750 53.750 54.232 -0.482 RESID 87 (L): CB 46.320 46.320 45.150 1.170 RESID 87 (L): H 9.130 9.130 8.272 0.858 RESID 88 (Y): N 118.740 118.740 122.640 -3.900 RESID 88 (Y): CA 55.080 55.080 56.086 -1.006 RESID 88 (Y): CB 42.630 42.630 40.954 1.676 RESID 88 (Y): H 8.740 8.740 7.983 0.757 RESID 89 (G): N 103.920 103.920 106.788 -2.868 RESID 89 (G): CA 43.250 43.250 43.502 -0.252 RESID 89 (G): H 7.720 7.720 8.219 -0.499 RESID 90 (L): N 117.530 117.530 117.223 0.307 RESID 90 (L): CA 53.200 53.200 54.339 -1.139 RESID 90 (L): CB 45.810 45.810 45.111 0.699 RESID 90 (L): H 8.520 8.520 8.059 0.461 RESID 91 (L): N 120.670 120.670 115.513 5.157 RESID 91 (L): CA 53.590 53.590 53.910 -0.320 RESID 91 (L): CB 46.330 46.330 45.787 0.543 RESID 91 (L): H 9.250 9.250 7.996 1.254 RESID 92 (G): N 108.770 108.770 106.667 2.103 RESID 92 (G): CA 46.520 46.520 46.172 0.348 RESID 92 (G): H 8.480 8.480 8.356 0.124 RESID 93 (A): N 126.760 126.760 121.263 5.497 RESID 93 (A): CA 49.890 49.890 51.286 -1.396 RESID 93 (A): CB 21.860 21.860 22.391 -0.531 RESID 93 (A): H 8.860 8.860 7.774 1.086 RESID 94 (G): N 107.510 107.510 106.681 0.829 RESID 94 (G): CA 42.760 42.760 44.598 -1.838 RESID 94 (G): H 8.880 8.880 7.830 1.050 RESID 95 (H): N 122.340 122.340 118.603 3.737 RESID 95 (H): CA 54.570 54.570 54.612 -0.042 RESID 95 (H): CB 32.700 32.700 34.445 -1.745 RESID 95 (H): H 9.200 9.200 8.113 1.087 RESID 96 (G): N 112.170 112.170 108.478 3.692 RESID 96 (G): CA 43.150 43.150 44.343 -1.193 RESID 96 (G): H 8.620 8.620 8.475 0.145 RESID 97 (K): N 120.580 120.580 123.097 -2.517 RESID 97 (K): CA 54.890 54.890 54.740 0.150 RESID 97 (K): CB 35.560 35.560 37.699 -2.139 RESID 97 (K): H 9.010 9.010 9.266 -0.256 RESID 98 (A): N 126.740 126.740 124.373 2.367 RESID 98 (A): CA 50.020 50.020 50.910 -0.890 RESID 98 (A): CB 22.380 22.380 22.768 -0.388 RESID 98 (A): H 9.120 9.120 8.514 0.606 RESID 99 (K): N 122.360 122.360 120.957 1.403 RESID 99 (K): CA 55.090 55.090 54.882 0.208 RESID 99 (K): CB 34.970 34.970 35.963 -0.993 RESID 99 (K): H 8.580 8.580 8.636 -0.056 RESID 100 (F): N 121.170 121.170 122.273 -1.103 RESID 100 (F): CA 56.390 56.390 56.204 0.186 RESID 100 (F): CB 42.110 42.110 39.508 2.602 RESID 100 (F): H 8.750 8.750 8.560 0.190 RESID 101 (S): N 117.280 117.280 114.968 2.312 RESID 101 (S): CA 57.070 57.070 56.360 0.710 RESID 101 (S): CB 65.830 65.830 65.151 0.679 RESID 101 (S): H 8.990 8.990 7.993 0.997 RESID 102 (S): N 117.600 117.600 115.430 2.170 RESID 102 (S): CA 56.500 56.500 57.769 -1.269 RESID 102 (S): CB 67.540 67.540 63.235 4.305 RESID 102 (S): H 8.680 8.680 8.155 0.525 RESID 103 (I): N 114.980 114.980 124.967 -9.987 RESID 103 (I): CA 59.180 59.180 59.904 -0.724 RESID 103 (I): CB 40.550 40.550 40.647 -0.097 RESID 103 (I): H 7.700 7.700 8.102 -0.402 RESID 104 (F): N 123.710 123.710 122.539 1.171 RESID 104 (F): CA 53.190 53.190 57.907 -4.717 RESID 104 (F): CB 43.900 43.900 39.418 4.482 RESID 104 (F): H 8.590 8.590 8.645 -0.055 RESID 105 (G): N 109.080 109.080 111.283 -2.203 RESID 105 (G): CA 45.420 45.420 44.389 1.031 RESID 105 (G): H 8.400 8.400 8.454 -0.054 RESID 106 (Q): N 119.680 119.680 118.928 0.752 RESID 106 (Q): CA 53.720 53.720 55.372 -1.652 RESID 106 (Q): CB 30.100 30.100 29.570 0.530 RESID 106 (Q): H 8.530 8.530 8.315 0.215 RESID 107 (S): N 119.160 119.160 117.768 1.392 RESID 107 (S): CA 57.360 57.360 57.165 0.195 RESID 107 (S): CB 66.050 66.050 63.769 2.281 RESID 107 (S): H 8.800 8.800 8.195 0.605 RESID 108 (E): N 125.360 125.360 120.222 5.138 RESID 108 (E): CA 58.910 58.910 55.732 3.178 RESID 108 (E): CB 40.880 40.880 33.233 7.647 RESID 108 (E): H 8.960 8.960 7.849 1.111 RESID 109 (S): N 118.890 118.890 117.018 1.872 RESID 109 (S): CA 56.710 56.710 57.389 -0.679 RESID 109 (S): CB 66.180 66.180 65.853 0.327 RESID 109 (S): H 9.080 9.080 8.441 0.639 RESID 110 (R): N 119.830 119.830 124.220 -4.390 RESID 110 (R): CA 58.390 58.390 55.975 2.415 RESID 110 (R): CB 40.940 40.940 33.556 7.384 RESID 110 (R): H 8.850 8.850 8.318 0.532 RESID 111 (S): N 114.870 114.870 118.208 -3.338 RESID 111 (S): CA 57.290 57.290 56.976 0.314 RESID 111 (S): CB 66.110 66.110 65.502 0.608 RESID 111 (S): H 8.740 8.740 8.593 0.147 RESID 112 (K): N 120.870 120.870 125.434 -4.564 RESID 112 (K): CA 55.150 55.150 55.298 -0.148 RESID 112 (K): CB 36.330 36.330 36.427 -0.097 RESID 112 (K): H 8.520 8.520 8.906 -0.386 RESID 113 (T): N 121.390 121.390 117.660 3.730 RESID 113 (T): CA 61.250 61.250 61.637 -0.387 RESID 113 (T): CB 70.010 70.010 70.539 -0.529 RESID 113 (T): H 8.440 8.440 8.594 -0.154 RESID 114 (S): N 120.730 120.730 120.547 0.183 RESID 114 (S): CA 56.190 56.190 57.238 -1.048 RESID 114 (S): CB 66.380 66.380 65.962 0.418 RESID 114 (S): H 9.350 9.350 8.352 0.998 RESID 115 (L): N 121.540 121.540 122.135 -0.595 RESID 115 (L): CA 55.480 55.480 54.216 1.264 RESID 115 (L): CB 42.890 42.890 45.394 -2.504 RESID 115 (L): H 8.200 8.200 8.081 0.119 RESID 116 (A): N 129.060 129.060 126.428 2.632 RESID 116 (A): CA 49.960 49.960 50.433 -0.473 RESID 116 (A): CB 20.310 20.310 21.539 -1.229 RESID 116 (A): H 8.600 8.600 8.322 0.278 RESID 117 (Y): N 115.890 115.890 125.645 -9.755 RESID 117 (Y): CA 55.150 55.150 57.324 -2.174 RESID 117 (Y): CB 41.200 41.200 41.958 -0.758 RESID 117 (Y): H 8.450 8.450 7.819 0.631 RESID 118 (G): N 107.330 107.330 110.745 -3.415 RESID 118 (G): CA 45.940 45.940 45.097 0.843 RESID 118 (G): H 9.340 9.340 7.660 1.680 RESID 119 (A): N 118.880 118.880 119.237 -0.357 RESID 119 (A): CA 51.320 51.320 50.704 0.616 RESID 119 (A): CB 22.120 22.120 22.215 -0.095 RESID 119 (A): H 8.770 8.770 6.994 1.776 RESID 120 (G): N 105.730 105.730 105.555 0.175 RESID 120 (G): CA 45.650 45.650 44.380 1.270 RESID 120 (G): H 7.940 7.940 7.490 0.450 RESID 121 (L): N 115.480 115.480 119.308 -3.828 RESID 121 (L): CA 52.980 52.980 53.446 -0.466 RESID 121 (L): CB 46.460 46.460 45.992 0.468 RESID 121 (L): H 9.010 9.010 8.399 0.611 RESID 122 (Q): N 112.530 112.530 121.426 -8.896 RESID 122 (Q): CA 54.780 54.780 54.301 0.479 RESID 122 (Q): CB 31.400 31.400 32.422 -1.022 RESID 122 (Q): H 8.090 8.090 8.103 -0.013 RESID 123 (F): N 126.050 126.050 124.848 1.202 RESID 123 (F): CA 54.180 54.180 55.938 -1.758 RESID 123 (F): CB 42.560 42.560 42.689 -0.129 RESID 123 (F): H 10.020 10.020 8.478 1.542 RESID 124 (N): N 121.910 121.910 120.426 1.484 RESID 124 (N): CA 50.940 50.940 50.470 0.470 RESID 124 (N): CB 40.360 40.360 38.500 1.860 RESID 124 (N): H 9.520 9.520 8.397 1.123 RESID 125 (P): CA 63.390 63.390 63.338 0.052 RESID 125 (P): CB 31.210 31.210 32.103 -0.893 RESID 126 (H): N 116.830 116.830 118.653 -1.823 RESID 126 (H): CA 54.110 54.110 56.056 -1.946 RESID 126 (H): CB 34.910 34.910 28.758 6.152 RESID 126 (H): H 7.630 7.630 7.891 -0.261 RESID 127 (P): CA 65.370 65.370 63.228 2.142 RESID 127 (P): CB 31.030 31.030 31.054 -0.024 RESID 128 (N): N 114.680 114.680 117.461 -2.781 RESID 128 (N): CA 53.990 53.990 52.781 1.209 RESID 128 (N): CB 40.550 40.550 39.824 0.726 RESID 128 (N): H 10.460 10.460 7.932 2.528 RESID 129 (F): N 119.630 119.630 117.276 2.354 RESID 129 (F): CA 56.530 56.530 57.172 -0.642 RESID 129 (F): CB 44.310 44.310 43.122 1.188 RESID 129 (F): H 8.340 8.340 7.374 0.966 RESID 130 (V): N 123.000 123.000 114.995 8.005 RESID 130 (V): CA 60.340 60.340 60.893 -0.553 RESID 130 (V): CB 34.970 34.970 35.587 -0.617 RESID 130 (V): H 7.820 7.820 8.444 -0.624 RESID 131 (I): N 124.470 124.470 122.372 2.098 RESID 131 (I): CA 60.210 60.210 59.180 1.030 RESID 131 (I): CB 39.510 39.510 39.276 0.234 RESID 131 (I): H 8.830 8.830 8.807 0.023 RESID 132 (D): N 130.700 130.700 128.265 2.435 RESID 132 (D): CA 53.530 53.530 53.136 0.394 RESID 132 (D): CB 47.620 47.620 43.739 3.881 RESID 132 (D): H 9.040 9.040 8.577 0.463 RESID 133 (A): N 126.900 126.900 127.195 -0.295 RESID 133 (A): CA 51.390 51.390 50.893 0.497 RESID 133 (A): CB 21.730 21.730 22.322 -0.592 RESID 133 (A): H 8.800 8.800 8.269 0.531 RESID 134 (S): N 113.760 113.760 118.213 -4.453 RESID 134 (S): CA 58.140 58.140 57.592 0.548 RESID 134 (S): CB 67.020 67.020 66.475 0.544 RESID 134 (S): H 9.160 9.160 8.372 0.788 RESID 135 (Y): N 118.500 118.500 115.544 2.956 RESID 135 (Y): CA 55.690 55.690 56.409 -0.719 RESID 135 (Y): CB 43.150 43.150 41.345 1.805 RESID 135 (Y): H 8.820 8.820 7.777 1.043 RESID 136 (E): N 126.290 126.290 118.161 8.129 RESID 136 (E): CA 53.530 53.530 54.998 -1.468 RESID 136 (E): CB 34.450 34.450 33.867 0.583 RESID 136 (E): H 8.380 8.380 8.897 -0.517 RESID 137 (Y): N 123.630 123.630 117.459 6.171 RESID 137 (Y): CA 55.670 55.670 55.910 -0.241 RESID 137 (Y): CB 43.150 43.150 41.542 1.607 RESID 137 (Y): H 9.300 9.300 8.406 0.894 RESID 138 (S): N 118.300 118.300 114.949 3.351 RESID 138 (S): CA 58.270 58.270 56.111 2.159 RESID 138 (S): CB 67.090 67.090 65.530 1.560 RESID 138 (S): H 7.980 7.980 8.453 -0.473 RESID 139 (K): N 127.450 127.450 126.690 0.760 RESID 139 (K): CA 55.160 55.160 55.835 -0.675 RESID 139 (K): CB 32.640 32.640 33.289 -0.649 RESID 139 (K): H 8.630 8.630 8.599 0.031 RESID 140 (L): N 129.650 129.650 126.584 3.066 RESID 140 (L): CA 52.500 52.500 52.536 -0.036 RESID 140 (L): CB 40.000 40.000 45.367 -5.367 RESID 140 (L): H 9.060 9.060 8.058 1.002 RESID 141 (D): N 121.470 121.470 123.801 -2.331 RESID 141 (D): CA 57.190 57.190 56.733 0.457 RESID 141 (D): CB 39.730 39.730 40.632 -0.902 RESID 141 (D): H 8.590 8.590 8.786 -0.196 RESID 142 (D): N 121.510 121.510 118.320 3.190 RESID 142 (D): CA 55.180 55.180 55.026 0.153 RESID 142 (D): CB 41.090 41.090 41.808 -0.718 RESID 142 (D): H 8.430 8.430 8.142 0.288 RESID 143 (V): N 121.420 121.420 119.265 2.155 RESID 143 (V): CA 62.240 62.240 61.306 0.934 RESID 143 (V): CB 31.280 31.280 34.174 -2.894 RESID 143 (V): H 8.020 8.020 7.957 0.063 RESID 144 (K): N 127.950 127.950 126.200 1.750 RESID 144 (K): CA 55.440 55.440 55.590 -0.151 RESID 144 (K): CB 32.640 32.640 34.006 -1.366 RESID 144 (K): H 8.660 8.660 8.514 0.146 RESID 145 (V): N 124.120 124.120 124.783 -0.663 RESID 145 (V): CA 55.910 55.910 59.511 -3.600 RESID 145 (V): CB 32.570 32.570 36.017 -3.446 RESID 145 (V): H 8.720 8.720 7.799 0.921 RESID 146 (G): N 116.240 116.240 114.862 1.378 RESID 146 (G): CA 44.080 44.080 44.395 -0.315 RESID 146 (G): H 8.400 8.400 8.297 0.103 RESID 147 (T): N 124.620 124.620 121.195 3.425 RESID 147 (T): CA 61.450 61.450 61.741 -0.291 RESID 147 (T): CB 70.260 70.260 70.990 -0.730 RESID 147 (T): H 9.080 9.080 8.922 0.158 RESID 148 (W): N 124.790 124.790 127.832 -3.042 RESID 148 (W): CA 54.770 54.770 56.422 -1.652 RESID 148 (W): CB 33.090 33.090 32.587 0.503 RESID 148 (W): H 8.510 8.510 9.109 -0.599 RESID 149 (M): N 118.880 118.880 120.209 -1.329 RESID 149 (M): CA 54.540 54.540 54.664 -0.124 RESID 149 (M): CB 34.640 34.640 36.770 -2.131 RESID 149 (M): H 9.150 9.150 9.239 -0.089 RESID 150 (L): N 122.830 122.830 124.474 -1.644 RESID 150 (L): CA 54.100 54.100 54.215 -0.115 RESID 150 (L): CB 45.800 45.800 46.248 -0.448 RESID 150 (L): H 8.480 8.480 8.176 0.304 RESID 151 (G): N 112.730 112.730 111.827 0.903 RESID 151 (G): CA 45.940 45.940 45.894 0.046 RESID 151 (G): H 9.820 9.820 8.285 1.535 RESID 152 (A): N 119.460 119.460 119.997 -0.537 RESID 152 (A): CA 49.760 49.760 50.977 -1.217 RESID 152 (A): CB 22.700 22.700 22.828 -0.128 RESID 152 (A): H 8.840 8.840 8.151 0.689 RESID 153 (G): N 104.360 104.360 106.754 -2.394 RESID 153 (G): CA 46.440 46.440 44.509 1.931 RESID 153 (G): H 8.540 8.540 8.080 0.460 RESID 154 (Y): N 120.680 120.680 120.186 0.494 RESID 154 (Y): CA 55.370 55.370 56.601 -1.231 RESID 154 (Y): CB 44.250 44.250 42.344 1.905 RESID 154 (Y): H 8.310 8.310 8.059 0.251 RESID 155 (R): N 127.050 127.050 126.896 0.154 RESID 155 (R): CA 53.480 53.480 54.968 -1.488 RESID 155 (R): CB 32.160 32.160 30.803 1.357 RESID 155 (R): H 7.640 7.640 7.907 -0.267 N HA C CA CB H RESID 3 (E): -3.844 ----- ----- 0.880 -1.737 -0.756 RESID 4 (S): 2.079 ----- ----- -0.409 0.770 0.253 RESID 5 (S): -2.612 ----- ----- -0.430 -0.803 0.546 RESID 6 (I): 5.439 ----- ----- -5.240 -8.092 1.101 RESID 7 (S): 1.026 ----- ----- -0.279 0.103 0.596 RESID 8 (I): -9.867 ----- ----- -1.277 -1.038 -0.000 RESID 9 (G): -0.904 ----- ----- 0.071 ----- 1.177 RESID 10 (Y): 2.360 ----- ----- 0.047 -0.368 0.745 RESID 11 (A): 0.659 ----- ----- -1.577 0.118 -1.051 RESID 12 (Q): -3.607 ----- ----- 0.063 -1.779 0.186 RESID 13 (S): 6.280 ----- ----- 0.531 -1.323 -0.027 RESID 14 (R): -1.799 ----- ----- -0.827 0.207 0.274 RESID 15 (V): -4.812 ----- ----- 0.958 -1.841 0.516 RESID 16 (K): -0.734 ----- ----- -0.691 2.158 0.268 RESID 17 (E): -4.319 ----- ----- -0.826 2.158 -0.355 RESID 18 (D): -0.021 ----- ----- 2.054 -7.456 -0.192 RESID 19 (G): 7.353 ----- ----- -0.495 ----- 0.102 RESID 20 (Y): -8.003 ----- ----- 3.798 3.869 -0.056 RESID 21 (K): 3.851 ----- ----- -0.638 -3.503 -0.665 RESID 22 (L): 0.526 ----- ----- 1.849 -2.113 0.516 RESID 23 (D): 0.014 ----- ----- -1.767 -3.520 0.024 RESID 24 (K): 0.877 ----- ----- 1.167 -1.803 1.177 RESID 25 (N): 2.936 ----- ----- 3.931 3.598 0.249 RESID 26 (P): ----- ----- ----- 0.667 -3.117 ----- RESID 27 (R): 2.773 ----- ----- -0.987 0.255 -0.096 RESID 28 (G): 2.239 ----- ----- 2.162 ----- 1.020 RESID 29 (F): 3.954 ----- ----- -1.808 0.767 0.433 RESID 30 (N): -3.498 ----- ----- -2.010 5.309 0.067 RESID 31 (L): 1.669 ----- ----- 0.020 1.681 0.007 RESID 32 (K): -0.802 ----- ----- 0.916 -0.741 0.850 RESID 33 (Y): 1.478 ----- ----- -1.302 -0.139 -0.169 RESID 34 (R): 8.161 ----- ----- -2.313 0.399 0.107 RESID 35 (Y): -0.421 ----- ----- -0.495 0.296 0.721 RESID 39 (N): 11.487 ----- ----- 0.333 -0.086 -0.562 RESID 40 (D): -0.630 ----- ----- 2.428 1.563 0.783 RESID 41 (W): 3.759 ----- ----- -0.819 3.088 0.698 RESID 42 (G): -1.299 ----- ----- 1.094 ----- 0.438 RESID 43 (V): -2.700 ----- ----- -1.623 -0.179 1.074 RESID 44 (I): -2.395 ----- ----- -1.520 1.743 1.005 RESID 45 (G): -2.990 ----- ----- -0.519 ----- 0.544 RESID 46 (S): -3.180 ----- ----- -1.326 -2.493 0.536 RESID 47 (F): 3.568 ----- ----- -1.510 -0.229 -0.432 RESID 48 (A): 8.283 ----- ----- -0.420 -1.909 0.053 RESID 49 (Q): -2.497 ----- ----- 0.163 -1.119 -0.616 RESID 50 (T): 4.621 ----- ----- -1.109 -1.769 0.622 RESID 51 (R): -3.923 ----- ----- -0.279 -0.373 0.499 RESID 52 (R): -5.490 ----- ----- 1.482 -1.455 0.244 RESID 53 (G): 0.646 ----- ----- -0.162 ----- -0.447 RESID 54 (F): -1.800 ----- ----- -3.898 -10.774 -0.010 RESID 55 (E): -0.743 ----- ----- -0.107 2.357 0.855 RESID 56 (E): 0.804 ----- ----- 0.084 -0.572 0.171 RESID 57 (S): 5.794 ----- ----- -2.354 0.095 0.379 RESID 58 (V): -0.037 ----- ----- -4.296 -2.467 0.155 RESID 59 (D): -1.490 ----- ----- -0.020 1.483 0.833 RESID 60 (G): -1.039 ----- ----- 0.658 ----- 0.760 RESID 61 (F): 1.123 ----- ----- -1.444 -0.583 0.057 RESID 62 (K): -1.869 ----- ----- 1.121 -0.716 0.352 RESID 63 (L): 2.036 ----- ----- -0.989 -0.052 -0.098 RESID 64 (I): 5.905 ----- ----- -0.791 0.870 0.205 RESID 65 (D): -4.339 ----- ----- 0.722 -2.309 -0.031 RESID 66 (G): 0.348 ----- ----- 0.025 ----- 0.323 RESID 67 (D): -2.910 ----- ----- 2.135 -11.781 -0.106 RESID 68 (F): 7.443 ----- ----- -2.086 1.021 -0.261 RESID 69 (K): 0.976 ----- ----- -0.392 1.148 -0.142 RESID 70 (Y): -4.522 ----- ----- -1.153 -2.011 0.237 RESID 71 (Y): -3.348 ----- ----- -1.980 -0.125 0.525 RESID 72 (S): -1.672 ----- ----- -0.421 0.593 0.248 RESID 73 (V): -1.416 ----- ----- 1.225 -1.339 0.105 RESID 74 (T): -2.196 ----- ----- -2.361 1.887 0.954 RESID 75 (A): -7.478 ----- ----- 0.487 -0.205 0.387 RESID 76 (G): -3.153 ----- ----- 1.182 ----- 0.776 RESID 77 (P): ----- ----- ----- -1.226 -0.841 ----- RESID 78 (V): -3.425 ----- ----- -2.105 -2.374 0.218 RESID 79 (F): 2.008 ----- ----- -0.535 -1.518 1.102 RESID 80 (R): 4.730 ----- ----- 1.075 -0.236 0.939 RESID 81 (I): 4.526 ----- ----- 0.460 -1.579 -0.457 RESID 82 (N): -1.224 ----- ----- 2.471 3.127 0.419 RESID 85 (V): -0.947 ----- ----- -0.201 -0.488 0.255 RESID 86 (S): -3.114 ----- ----- -0.289 -0.997 0.146 RESID 87 (L): -0.753 ----- ----- -0.482 1.170 0.858 RESID 88 (Y): -3.900 ----- ----- -1.006 1.676 0.757 RESID 89 (G): -2.868 ----- ----- -0.252 ----- -0.499 RESID 90 (L): 0.307 ----- ----- -1.139 0.699 0.461 RESID 91 (L): 5.157 ----- ----- -0.320 0.543 1.254 RESID 92 (G): 2.103 ----- ----- 0.348 ----- 0.124 RESID 93 (A): 5.497 ----- ----- -1.396 -0.531 1.086 RESID 94 (G): 0.829 ----- ----- -1.838 ----- 1.050 RESID 95 (H): 3.737 ----- ----- -0.042 -1.745 1.087 RESID 96 (G): 3.692 ----- ----- -1.193 ----- 0.145 RESID 97 (K): -2.517 ----- ----- 0.150 -2.139 -0.256 RESID 98 (A): 2.367 ----- ----- -0.890 -0.388 0.606 RESID 99 (K): 1.403 ----- ----- 0.208 -0.993 -0.056 RESID 100 (F): -1.103 ----- ----- 0.186 2.602 0.190 RESID 101 (S): 2.312 ----- ----- 0.710 0.679 0.997 RESID 102 (S): 2.170 ----- ----- -1.269 4.305 0.525 RESID 103 (I): -9.987 ----- ----- -0.724 -0.097 -0.402 RESID 104 (F): 1.171 ----- ----- -4.717 4.482 -0.055 RESID 105 (G): -2.203 ----- ----- 1.031 ----- -0.054 RESID 106 (Q): 0.752 ----- ----- -1.652 0.530 0.215 RESID 107 (S): 1.392 ----- ----- 0.195 2.281 0.605 RESID 108 (E): 5.138 ----- ----- 3.178 7.647 1.111 RESID 109 (S): 1.872 ----- ----- -0.679 0.327 0.639 RESID 110 (R): -4.390 ----- ----- 2.415 7.384 0.532 RESID 111 (S): -3.338 ----- ----- 0.314 0.608 0.147 RESID 112 (K): -4.564 ----- ----- -0.148 -0.097 -0.386 RESID 113 (T): 3.730 ----- ----- -0.387 -0.529 -0.154 RESID 114 (S): 0.183 ----- ----- -1.048 0.418 0.998 RESID 115 (L): -0.595 ----- ----- 1.264 -2.504 0.119 RESID 116 (A): 2.632 ----- ----- -0.473 -1.229 0.278 RESID 117 (Y): -9.755 ----- ----- -2.174 -0.758 0.631 RESID 118 (G): -3.415 ----- ----- 0.843 ----- 1.680 RESID 119 (A): -0.357 ----- ----- 0.616 -0.095 1.776 RESID 120 (G): 0.175 ----- ----- 1.270 ----- 0.450 RESID 121 (L): -3.828 ----- ----- -0.466 0.468 0.611 RESID 122 (Q): -8.896 ----- ----- 0.479 -1.022 -0.013 RESID 123 (F): 1.202 ----- ----- -1.758 -0.129 1.542 RESID 124 (N): 1.484 ----- ----- 0.470 1.860 1.123 RESID 125 (P): ----- ----- ----- 0.052 -0.893 ----- RESID 126 (H): -1.823 ----- ----- -1.946 6.152 -0.261 RESID 127 (P): ----- ----- ----- 2.142 -0.024 ----- RESID 128 (N): -2.781 ----- ----- 1.209 0.726 2.528 RESID 129 (F): 2.354 ----- ----- -0.642 1.188 0.966 RESID 130 (V): 8.005 ----- ----- -0.553 -0.617 -0.624 RESID 131 (I): 2.098 ----- ----- 1.030 0.234 0.023 RESID 132 (D): 2.435 ----- ----- 0.394 3.881 0.463 RESID 133 (A): -0.295 ----- ----- 0.497 -0.592 0.531 RESID 134 (S): -4.453 ----- ----- 0.548 0.544 0.788 RESID 135 (Y): 2.956 ----- ----- -0.719 1.805 1.043 RESID 136 (E): 8.129 ----- ----- -1.468 0.583 -0.517 RESID 137 (Y): 6.171 ----- ----- -0.241 1.607 0.894 RESID 138 (S): 3.351 ----- ----- 2.159 1.560 -0.473 RESID 139 (K): 0.760 ----- ----- -0.675 -0.649 0.031 RESID 140 (L): 3.066 ----- ----- -0.036 -5.367 1.002 RESID 141 (D): -2.331 ----- ----- 0.457 -0.902 -0.196 RESID 142 (D): 3.190 ----- ----- 0.153 -0.718 0.288 RESID 143 (V): 2.155 ----- ----- 0.934 -2.894 0.063 RESID 144 (K): 1.750 ----- ----- -0.151 -1.366 0.146 RESID 145 (V): -0.663 ----- ----- -3.600 -3.446 0.921 RESID 146 (G): 1.378 ----- ----- -0.315 ----- 0.103 RESID 147 (T): 3.425 ----- ----- -0.291 -0.730 0.158 RESID 148 (W): -3.042 ----- ----- -1.652 0.503 -0.599 RESID 149 (M): -1.329 ----- ----- -0.124 -2.131 -0.089 RESID 150 (L): -1.644 ----- ----- -0.115 -0.448 0.304 RESID 151 (G): 0.903 ----- ----- 0.046 ----- 1.535 RESID 152 (A): -0.537 ----- ----- -1.217 -0.128 0.689 RESID 153 (G): -2.394 ----- ----- 1.931 ----- 0.460 RESID 154 (Y): 0.494 ----- ----- -1.231 1.905 0.251 RESID 155 (R): 0.154 ----- ----- -1.488 1.357 -0.267 DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 145 Average Difference: -0.179 +/- 3.780 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 149 Average Difference: 0.257 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 2.656 ppm Count: 129 Average Difference: 0.176 +/- 2.661 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 145 Average Difference: -0.356 +/- 0.563 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 108.274 4.006 RESID 2 (G): CA 44.830 44.830 44.746 0.084 RESID 2 (G): H 8.460 8.460 7.982 0.478 RESID 3 (E): N 118.460 118.460 120.935 -2.475 RESID 3 (E): CA 56.840 56.840 56.505 0.335 RESID 3 (E): CB 29.980 29.980 30.214 -0.234 RESID 3 (E): H 7.630 7.630 8.249 -0.619 RESID 4 (S): N 119.000 119.000 116.263 2.737 RESID 4 (S): CA 57.280 57.280 57.088 0.192 RESID 4 (S): CB 65.860 65.860 66.552 -0.692 RESID 4 (S): H 8.820 8.820 8.355 0.465 RESID 5 (S): N 118.300 118.300 114.757 3.543 RESID 5 (S): CA 57.560 57.560 57.361 0.199 RESID 5 (S): CB 65.480 65.480 66.153 -0.673 RESID 5 (S): H 8.700 8.700 8.273 0.427 RESID 6 (I): N 123.240 123.240 120.726 2.514 RESID 6 (I): CA 54.110 54.110 60.521 -6.411 RESID 6 (I): CB 33.870 33.870 41.092 -7.222 RESID 6 (I): H 9.080 9.080 7.671 1.409 RESID 7 (S): N 116.100 116.100 121.042 -4.942 RESID 7 (S): CA 57.130 57.130 56.252 0.878 RESID 7 (S): CB 65.710 65.710 65.356 0.354 RESID 7 (S): H 8.570 8.570 8.428 0.142 RESID 8 (I): N 114.140 114.140 118.881 -4.741 RESID 8 (I): CA 58.460 58.460 58.631 -0.171 RESID 8 (I): CB 40.880 40.880 42.043 -1.163 RESID 8 (I): H 8.300 8.300 9.132 -0.832 RESID 9 (G): N 109.200 109.200 107.989 1.211 RESID 9 (G): CA 45.550 45.550 45.757 -0.207 RESID 9 (G): H 9.060 9.060 7.967 1.093 RESID 10 (Y): N 121.410 121.410 119.450 1.960 RESID 10 (Y): CA 56.970 56.970 57.116 -0.146 RESID 10 (Y): CB 41.520 41.520 41.609 -0.089 RESID 10 (Y): H 8.870 8.870 8.127 0.743 RESID 11 (A): N 125.250 125.250 124.229 1.021 RESID 11 (A): CA 48.740 48.740 50.245 -1.505 RESID 11 (A): CB 21.610 21.610 21.486 0.124 RESID 11 (A): H 7.210 7.210 8.221 -1.011 RESID 12 (Q): N 119.180 119.180 122.248 -3.068 RESID 12 (Q): CA 54.690 54.690 55.099 -0.409 RESID 12 (Q): CB 32.000 32.000 33.454 -1.454 RESID 12 (Q): H 8.330 8.330 8.221 0.109 RESID 13 (S): N 122.790 122.790 117.546 5.244 RESID 13 (S): CA 57.780 57.780 56.705 1.075 RESID 13 (S): CB 64.540 64.540 64.629 -0.090 RESID 13 (S): H 8.610 8.610 8.643 -0.033 RESID 14 (R): N 121.140 121.140 126.903 -5.763 RESID 14 (R): CA 54.960 54.960 54.398 0.562 RESID 14 (R): CB 32.370 32.370 32.218 0.152 RESID 14 (R): H 8.520 8.520 8.356 0.164 RESID 15 (V): N 115.890 115.890 119.833 -3.943 RESID 15 (V): CA 60.970 60.970 60.909 0.061 RESID 15 (V): CB 34.320 34.320 35.490 -1.170 RESID 15 (V): H 8.440 8.440 7.836 0.604 RESID 16 (K): N 126.010 126.010 126.433 -0.423 RESID 16 (K): CA 55.120 55.120 56.044 -0.924 RESID 16 (K): CB 34.350 34.350 32.434 1.915 RESID 16 (K): H 8.850 8.850 8.516 0.334 RESID 17 (E): N 119.140 119.140 124.492 -5.352 RESID 17 (E): CA 54.460 54.460 55.164 -0.704 RESID 17 (E): CB 33.430 33.430 31.491 1.939 RESID 17 (E): H 8.030 8.030 8.282 -0.252 RESID 18 (D): N 120.280 120.280 120.667 -0.387 RESID 18 (D): CA 56.500 56.500 54.435 2.065 RESID 18 (D): CB 33.780 33.780 41.448 -7.668 RESID 18 (D): H 8.120 8.120 8.439 -0.319 RESID 19 (G): N 118.750 118.750 109.307 9.443 RESID 19 (G): CA 44.130 44.130 44.522 -0.391 RESID 19 (G): H 8.430 8.430 8.217 0.213 RESID 20 (Y): N 117.080 117.080 124.809 -7.729 RESID 20 (Y): CA 60.940 60.940 57.282 3.658 RESID 20 (Y): CB 42.010 42.010 37.888 4.122 RESID 20 (Y): H 8.610 8.610 8.552 0.058 RESID 21 (K): N 127.240 127.240 123.184 4.056 RESID 21 (K): CA 56.760 56.760 57.182 -0.423 RESID 21 (K): CB 29.100 29.100 32.535 -3.434 RESID 21 (K): H 7.970 7.970 8.473 -0.503 RESID 22 (L): N 122.270 122.270 119.968 2.302 RESID 22 (L): CA 59.170 59.170 57.278 1.892 RESID 22 (L): CB 40.030 40.030 41.671 -1.641 RESID 22 (L): H 8.370 8.370 8.077 0.293 RESID 23 (D): N 114.790 114.790 113.310 1.480 RESID 23 (D): CA 51.840 51.840 53.267 -1.427 RESID 23 (D): CB 37.730 37.730 41.036 -3.306 RESID 23 (D): H 8.210 8.210 8.122 0.088 RESID 24 (K): N 115.470 115.470 114.321 1.149 RESID 24 (K): CA 58.860 58.860 57.936 0.924 RESID 24 (K): CB 28.330 28.330 30.067 -1.737 RESID 24 (K): H 9.230 9.230 7.936 1.294 RESID 25 (N): N 121.610 121.610 118.424 3.186 RESID 25 (N): CA 54.430 54.430 50.277 4.153 RESID 25 (N): CB 42.500 42.500 38.424 4.076 RESID 25 (N): H 8.150 8.150 7.860 0.290 RESID 26 (P): CA 63.340 63.340 62.799 0.541 RESID 26 (P): CB 30.940 30.940 32.885 -1.945 RESID 27 (R): N 120.730 120.730 119.495 1.235 RESID 27 (R): CA 54.340 54.340 54.878 -0.538 RESID 27 (R): CB 33.500 33.500 31.997 1.503 RESID 27 (R): H 8.290 8.290 8.091 0.199 RESID 28 (G): N 112.000 112.000 109.326 2.674 RESID 28 (G): CA 46.940 46.940 44.907 2.033 RESID 28 (G): H 8.810 8.810 7.835 0.975 RESID 29 (F): N 121.230 121.230 118.043 3.187 RESID 29 (F): CA 55.230 55.230 56.950 -1.720 RESID 29 (F): CB 43.700 43.700 43.095 0.605 RESID 29 (F): H 8.470 8.470 8.096 0.374 RESID 30 (N): N 117.250 117.250 121.416 -4.166 RESID 30 (N): CA 50.220 50.220 52.414 -2.195 RESID 30 (N): CB 45.810 45.810 41.025 4.785 RESID 30 (N): H 8.630 8.630 8.925 -0.295 RESID 31 (L): N 128.180 128.180 126.532 1.648 RESID 31 (L): CA 53.930 53.930 53.888 0.042 RESID 31 (L): CB 45.810 45.810 44.421 1.389 RESID 31 (L): H 9.080 9.080 9.313 -0.233 RESID 32 (K): N 119.980 119.980 121.808 -1.828 RESID 32 (K): CA 55.730 55.730 54.780 0.950 RESID 32 (K): CB 36.070 36.070 36.692 -0.622 RESID 32 (K): H 8.780 8.780 8.579 0.201 RESID 33 (Y): N 121.500 121.500 119.331 2.169 RESID 33 (Y): CA 55.830 55.830 55.406 0.425 RESID 33 (Y): CB 42.110 42.110 42.069 0.041 RESID 33 (Y): H 8.640 8.640 8.000 0.640 RESID 34 (R): N 128.980 128.980 123.798 5.182 RESID 34 (R): CA 52.690 52.690 54.572 -1.882 RESID 34 (R): CB 34.320 34.320 34.177 0.143 RESID 34 (R): H 8.830 8.830 8.205 0.625 RESID 35 (Y): N 124.820 124.820 127.902 -3.082 RESID 35 (Y): CA 56.640 56.640 56.760 -0.120 RESID 35 (Y): CB 41.980 41.980 41.856 0.124 RESID 35 (Y): H 8.840 8.840 8.368 0.472 RESID 39 (N): N 127.690 127.690 120.912 6.778 RESID 39 (N): CA 54.850 54.850 54.195 0.655 RESID 39 (N): CB 38.290 38.290 36.916 1.374 RESID 39 (N): H 7.990 7.990 8.811 -0.821 RESID 40 (D): N 115.200 115.200 114.511 0.689 RESID 40 (D): CA 55.210 55.210 53.084 2.126 RESID 40 (D): CB 44.010 44.010 41.394 2.616 RESID 40 (D): H 8.370 8.370 7.495 0.875 RESID 41 (W): N 124.210 124.210 119.074 5.136 RESID 41 (W): CA 55.840 55.840 56.358 -0.518 RESID 41 (W): CB 33.540 33.540 30.712 2.828 RESID 41 (W): H 9.130 9.130 7.803 1.327 RESID 42 (G): N 107.800 107.800 106.660 1.140 RESID 42 (G): CA 45.870 45.870 45.047 0.823 RESID 42 (G): H 8.610 8.610 8.135 0.475 RESID 43 (V): N 116.260 116.260 114.880 1.380 RESID 43 (V): CA 58.980 58.980 59.006 -0.026 RESID 43 (V): CB 35.430 35.430 35.303 0.127 RESID 43 (V): H 8.880 8.880 7.993 0.887 RESID 44 (I): N 124.720 124.720 121.363 3.357 RESID 44 (I): CA 58.390 58.390 58.882 -0.492 RESID 44 (I): CB 42.890 42.890 41.556 1.334 RESID 44 (I): H 9.110 9.110 7.918 1.192 RESID 45 (G): N 110.610 110.610 112.989 -2.379 RESID 45 (G): CA 43.150 43.150 43.399 -0.249 RESID 45 (G): H 8.910 8.910 7.207 1.703 RESID 46 (S): N 116.210 116.210 117.791 -1.581 RESID 46 (S): CA 56.250 56.250 56.256 -0.006 RESID 46 (S): CB 63.720 63.720 65.570 -1.849 RESID 46 (S): H 9.250 9.250 8.792 0.458 RESID 47 (F): N 126.400 126.400 129.478 -3.078 RESID 47 (F): CA 55.090 55.090 55.665 -0.575 RESID 47 (F): CB 42.560 42.560 43.046 -0.486 RESID 47 (F): H 8.940 8.940 9.306 -0.366 RESID 48 (A): N 131.930 131.930 128.685 3.245 RESID 48 (A): CA 50.350 50.350 50.336 0.014 RESID 48 (A): CB 21.280 21.280 22.960 -1.680 RESID 48 (A): H 8.790 8.790 7.651 1.139 RESID 49 (Q): N 116.070 116.070 118.264 -2.194 RESID 49 (Q): CA 54.110 54.110 54.068 0.042 RESID 49 (Q): CB 31.140 31.140 32.465 -1.325 RESID 49 (Q): H 7.720 7.720 7.939 -0.219 RESID 50 (T): N 115.990 115.990 114.918 1.072 RESID 50 (T): CA 59.270 59.270 60.709 -1.439 RESID 50 (T): CB 70.980 70.980 70.503 0.477 RESID 50 (T): H 9.470 9.470 8.247 1.223 RESID 51 (R): N 117.600 117.600 121.697 -4.097 RESID 51 (R): CA 55.350 55.350 54.397 0.953 RESID 51 (R): CB 33.610 33.610 34.416 -0.806 RESID 51 (R): H 8.600 8.600 7.987 0.613 RESID 52 (R): N 121.400 121.400 123.236 -1.836 RESID 52 (R): CA 56.910 56.910 56.522 0.388 RESID 52 (R): CB 29.370 29.370 30.717 -1.347 RESID 52 (R): H 8.380 8.380 8.412 -0.032 RESID 53 (G): N 111.040 111.040 114.246 -3.206 RESID 53 (G): CA 45.190 45.190 45.129 0.061 RESID 53 (G): H 8.330 8.330 8.844 -0.514 RESID 54 (F): N 119.210 119.210 115.209 4.001 RESID 54 (F): CA 55.670 55.670 55.426 0.244 RESID 54 (F): CB 29.220 29.220 40.453 -11.233 RESID 54 (F): H 7.720 7.720 7.139 0.581 RESID 55 (E): N 123.470 123.470 121.886 1.584 RESID 55 (E): CA 55.580 55.580 55.832 -0.252 RESID 55 (E): CB 32.920 32.920 31.565 1.355 RESID 55 (E): H 8.400 8.400 8.616 -0.216 RESID 56 (E): N 121.950 121.950 125.900 -3.950 RESID 56 (E): CA 56.690 56.690 55.709 0.981 RESID 56 (E): CB 29.450 29.450 31.690 -2.240 RESID 56 (E): H 8.500 8.500 8.750 -0.250 RESID 57 (S): N 123.330 123.330 120.033 3.297 RESID 57 (S): CA 55.090 55.090 57.752 -2.662 RESID 57 (S): CB 64.890 64.890 63.269 1.621 RESID 57 (S): H 8.640 8.640 8.580 0.060 RESID 58 (V): N 122.060 122.060 121.782 0.278 RESID 58 (V): CA 57.660 57.660 60.243 -2.583 RESID 58 (V): CB 31.640 31.640 34.053 -2.413 RESID 58 (V): H 8.480 8.480 8.230 0.250 RESID 59 (D): N 123.390 123.390 122.787 0.603 RESID 59 (D): CA 54.960 54.960 54.609 0.351 RESID 59 (D): CB 42.840 42.840 41.269 1.571 RESID 59 (D): H 9.360 9.360 8.612 0.748 RESID 60 (G): N 105.230 105.230 106.614 -1.384 RESID 60 (G): CA 45.130 45.130 44.651 0.479 RESID 60 (G): H 8.210 8.210 7.454 0.756 RESID 61 (F): N 121.440 121.440 119.610 1.830 RESID 61 (F): CA 57.330 57.330 58.010 -0.680 RESID 61 (F): CB 39.420 39.420 40.495 -1.075 RESID 61 (F): H 8.330 8.330 8.504 -0.174 RESID 62 (K): N 119.870 119.870 122.729 -2.859 RESID 62 (K): CA 56.340 56.340 54.965 1.375 RESID 62 (K): CB 33.850 33.850 35.540 -1.690 RESID 62 (K): H 8.480 8.480 8.484 -0.004 RESID 63 (L): N 125.160 125.160 122.959 2.201 RESID 63 (L): CA 56.220 56.220 57.315 -1.095 RESID 63 (L): CB 41.520 41.520 42.031 -0.510 RESID 63 (L): H 8.910 8.910 8.772 0.138 RESID 64 (I): N 119.660 119.660 118.760 0.900 RESID 64 (I): CA 62.420 62.420 64.803 -2.383 RESID 64 (I): CB 37.700 37.700 37.015 0.685 RESID 64 (I): H 8.210 8.210 7.884 0.326 RESID 65 (D): N 117.080 117.080 119.184 -2.104 RESID 65 (D): CA 57.420 57.420 56.770 0.649 RESID 65 (D): CB 38.350 38.350 39.610 -1.260 RESID 65 (D): H 7.710 7.710 8.753 -1.043 RESID 66 (G): N 106.440 106.440 107.598 -1.158 RESID 66 (G): CA 45.170 45.170 45.965 -0.795 RESID 66 (G): H 7.920 7.920 7.687 0.233 RESID 67 (D): N 118.490 118.490 121.962 -3.472 RESID 67 (D): CA 57.340 57.340 57.536 -0.196 RESID 67 (D): CB 29.870 29.870 41.037 -11.167 RESID 67 (D): H 7.820 7.820 7.828 -0.008 RESID 68 (F): N 125.320 125.320 115.943 9.377 RESID 68 (F): CA 56.090 56.090 57.156 -1.066 RESID 68 (F): CB 41.940 41.940 41.234 0.706 RESID 68 (F): H 8.310 8.310 8.091 0.219 RESID 69 (K): N 124.770 124.770 125.099 -0.329 RESID 69 (K): CA 54.880 54.880 55.586 -0.706 RESID 69 (K): CB 36.920 36.920 36.809 0.111 RESID 69 (K): H 8.730 8.730 8.441 0.289 RESID 70 (Y): N 123.740 123.740 128.274 -4.534 RESID 70 (Y): CA 55.540 55.540 56.451 -0.911 RESID 70 (Y): CB 40.150 40.150 41.691 -1.541 RESID 70 (Y): H 8.680 8.680 8.437 0.243 RESID 71 (Y): N 123.920 123.920 128.020 -4.100 RESID 71 (Y): CA 54.500 54.500 55.911 -1.411 RESID 71 (Y): CB 42.420 42.420 41.701 0.719 RESID 71 (Y): H 8.620 8.620 7.608 1.012 RESID 72 (S): N 113.820 113.820 116.144 -2.324 RESID 72 (S): CA 56.320 56.320 56.931 -0.611 RESID 72 (S): CB 65.790 65.790 66.431 -0.641 RESID 72 (S): H 8.800 8.800 8.135 0.665 RESID 73 (V): N 119.260 119.260 115.841 3.419 RESID 73 (V): CA 60.730 60.730 59.745 0.985 RESID 73 (V): CB 33.870 33.870 35.623 -1.753 RESID 73 (V): H 8.170 8.170 8.068 0.102 RESID 74 (T): N 115.360 115.360 117.365 -2.005 RESID 74 (T): CA 59.040 59.040 61.544 -2.505 RESID 74 (T): CB 73.250 73.250 71.191 2.059 RESID 74 (T): H 9.200 9.200 8.182 1.018 RESID 75 (A): N 119.330 119.330 127.219 -7.889 RESID 75 (A): CA 51.390 51.390 50.878 0.512 RESID 75 (A): CB 22.380 22.380 22.616 -0.236 RESID 75 (A): H 9.130 9.130 8.559 0.571 RESID 76 (G): N 103.130 103.130 106.113 -2.983 RESID 76 (G): CA 45.900 45.900 44.600 1.300 RESID 76 (G): H 8.760 8.760 7.947 0.813 RESID 77 (P): CA 61.250 61.250 62.515 -1.265 RESID 77 (P): CB 32.590 32.590 32.532 0.058 RESID 78 (V): N 115.250 115.250 119.816 -4.566 RESID 78 (V): CA 58.430 58.430 61.510 -3.080 RESID 78 (V): CB 32.700 32.700 34.270 -1.569 RESID 78 (V): H 8.240 8.240 8.240 -0.000 RESID 79 (F): N 130.610 130.610 126.214 4.396 RESID 79 (F): CA 55.090 55.090 56.358 -1.268 RESID 79 (F): CB 41.590 41.590 43.078 -1.488 RESID 79 (F): H 9.540 9.540 8.634 0.906 RESID 80 (R): N 130.350 130.350 124.815 5.535 RESID 80 (R): CA 55.490 55.490 56.537 -1.047 RESID 80 (R): CB 29.520 29.520 30.997 -1.477 RESID 80 (R): H 8.810 8.810 8.854 -0.044 RESID 81 (I): N 127.480 127.480 127.893 -0.413 RESID 81 (I): CA 62.850 62.850 62.586 0.264 RESID 81 (I): CB 37.650 37.650 39.130 -1.480 RESID 81 (I): H 8.260 8.260 9.140 -0.880 RESID 82 (N): N 113.110 113.110 117.167 -4.057 RESID 82 (N): CA 55.630 55.630 52.284 3.346 RESID 82 (N): CB 43.210 43.210 39.582 3.628 RESID 82 (N): H 7.970 7.970 7.649 0.321 RESID 85 (V): N 118.090 118.090 120.640 -2.550 RESID 85 (V): CA 61.120 61.120 61.167 -0.047 RESID 85 (V): CB 34.910 34.910 35.315 -0.404 RESID 85 (V): H 7.840 7.840 7.317 0.523 RESID 86 (S): N 119.050 119.050 121.720 -2.670 RESID 86 (S): CA 57.100 57.100 56.694 0.406 RESID 86 (S): CB 65.400 65.400 65.718 -0.318 RESID 86 (S): H 8.240 8.240 8.054 0.186 RESID 87 (L): N 124.640 124.640 128.926 -4.286 RESID 87 (L): CA 53.750 53.750 54.094 -0.344 RESID 87 (L): CB 46.320 46.320 44.696 1.624 RESID 87 (L): H 9.130 9.130 8.640 0.490 RESID 88 (Y): N 118.740 118.740 122.433 -3.693 RESID 88 (Y): CA 55.080 55.080 55.576 -0.496 RESID 88 (Y): CB 42.630 42.630 41.197 1.433 RESID 88 (Y): H 8.740 8.740 7.704 1.036 RESID 89 (G): N 103.920 103.920 106.923 -3.003 RESID 89 (G): CA 43.250 43.250 43.304 -0.054 RESID 89 (G): H 7.720 7.720 8.245 -0.525 RESID 90 (L): N 117.530 117.530 121.320 -3.790 RESID 90 (L): CA 53.200 53.200 54.176 -0.976 RESID 90 (L): CB 45.810 45.810 45.917 -0.107 RESID 90 (L): H 8.520 8.520 8.699 -0.179 RESID 91 (L): N 120.670 120.670 125.352 -4.682 RESID 91 (L): CA 53.590 53.590 53.815 -0.225 RESID 91 (L): CB 46.330 46.330 46.017 0.314 RESID 91 (L): H 9.250 9.250 7.939 1.311 RESID 92 (G): N 108.770 108.770 112.868 -4.098 RESID 92 (G): CA 46.520 46.520 46.085 0.435 RESID 92 (G): H 8.480 8.480 8.348 0.132 RESID 93 (A): N 126.760 126.760 120.272 6.488 RESID 93 (A): CA 49.890 49.890 51.347 -1.458 RESID 93 (A): CB 21.860 21.860 22.539 -0.679 RESID 93 (A): H 8.860 8.860 7.834 1.026 RESID 94 (G): N 107.510 107.510 106.693 0.817 RESID 94 (G): CA 42.760 42.760 44.562 -1.802 RESID 94 (G): H 8.880 8.880 8.095 0.785 RESID 95 (H): N 122.340 122.340 116.790 5.550 RESID 95 (H): CA 54.570 54.570 53.870 0.700 RESID 95 (H): CB 32.700 32.700 33.158 -0.459 RESID 95 (H): H 9.200 9.200 8.089 1.111 RESID 96 (G): N 112.170 112.170 105.835 6.335 RESID 96 (G): CA 43.150 43.150 44.844 -1.694 RESID 96 (G): H 8.620 8.620 8.659 -0.039 RESID 97 (K): N 120.580 120.580 119.836 0.744 RESID 97 (K): CA 54.890 54.890 54.986 -0.096 RESID 97 (K): CB 35.560 35.560 36.902 -1.342 RESID 97 (K): H 9.010 9.010 8.529 0.481 RESID 98 (A): N 126.740 126.740 123.098 3.642 RESID 98 (A): CA 50.020 50.020 50.102 -0.082 RESID 98 (A): CB 22.380 22.380 22.249 0.131 RESID 98 (A): H 9.120 9.120 8.472 0.648 RESID 99 (K): N 122.360 122.360 125.331 -2.971 RESID 99 (K): CA 55.090 55.090 54.913 0.177 RESID 99 (K): CB 34.970 34.970 36.267 -1.296 RESID 99 (K): H 8.580 8.580 7.939 0.641 RESID 100 (F): N 121.170 121.170 126.390 -5.220 RESID 100 (F): CA 56.390 56.390 55.242 1.148 RESID 100 (F): CB 42.110 42.110 39.783 2.327 RESID 100 (F): H 8.750 8.750 8.319 0.431 RESID 101 (S): N 117.280 117.280 114.352 2.928 RESID 101 (S): CA 57.070 57.070 56.343 0.728 RESID 101 (S): CB 65.830 65.830 64.615 1.214 RESID 101 (S): H 8.990 8.990 8.139 0.851 RESID 102 (S): N 117.600 117.600 116.071 1.529 RESID 102 (S): CA 56.500 56.500 57.982 -1.482 RESID 102 (S): CB 67.540 67.540 63.189 4.351 RESID 102 (S): H 8.680 8.680 8.148 0.532 RESID 103 (I): N 114.980 114.980 120.770 -5.790 RESID 103 (I): CA 59.180 59.180 59.485 -0.305 RESID 103 (I): CB 40.550 40.550 40.289 0.261 RESID 103 (I): H 7.700 7.700 8.161 -0.461 RESID 104 (F): N 123.710 123.710 121.517 2.193 RESID 104 (F): CA 53.190 53.190 58.053 -4.863 RESID 104 (F): CB 43.900 43.900 39.530 4.370 RESID 104 (F): H 8.590 8.590 8.642 -0.052 RESID 105 (G): N 109.080 109.080 111.814 -2.734 RESID 105 (G): CA 45.420 45.420 44.343 1.077 RESID 105 (G): H 8.400 8.400 8.436 -0.036 RESID 106 (Q): N 119.680 119.680 120.517 -0.837 RESID 106 (Q): CA 53.720 53.720 55.740 -2.020 RESID 106 (Q): CB 30.100 30.100 29.628 0.472 RESID 106 (Q): H 8.530 8.530 8.349 0.181 RESID 107 (S): N 119.160 119.160 120.747 -1.587 RESID 107 (S): CA 57.360 57.360 57.740 -0.380 RESID 107 (S): CB 66.050 66.050 63.305 2.745 RESID 107 (S): H 8.800 8.800 8.317 0.483 RESID 108 (E): N 125.360 125.360 121.542 3.818 RESID 108 (E): CA 58.910 58.910 55.463 3.447 RESID 108 (E): CB 40.880 40.880 31.717 9.163 RESID 108 (E): H 8.960 8.960 7.932 1.028 RESID 109 (S): N 118.890 118.890 119.498 -0.608 RESID 109 (S): CA 56.710 56.710 57.788 -1.078 RESID 109 (S): CB 66.180 66.180 64.763 1.417 RESID 109 (S): H 9.080 9.080 8.444 0.636 RESID 110 (R): N 119.830 119.830 124.885 -5.055 RESID 110 (R): CA 58.390 58.390 55.326 3.064 RESID 110 (R): CB 40.940 40.940 33.737 7.203 RESID 110 (R): H 8.850 8.850 8.466 0.384 RESID 111 (S): N 114.870 114.870 116.189 -1.319 RESID 111 (S): CA 57.290 57.290 57.515 -0.225 RESID 111 (S): CB 66.110 66.110 66.142 -0.033 RESID 111 (S): H 8.740 8.740 8.549 0.191 RESID 112 (K): N 120.870 120.870 123.207 -2.337 RESID 112 (K): CA 55.150 55.150 55.642 -0.492 RESID 112 (K): CB 36.330 36.330 35.534 0.796 RESID 112 (K): H 8.520 8.520 8.939 -0.419 RESID 113 (T): N 121.390 121.390 116.529 4.861 RESID 113 (T): CA 61.250 61.250 60.706 0.544 RESID 113 (T): CB 70.010 70.010 70.652 -0.642 RESID 113 (T): H 8.440 8.440 8.479 -0.039 RESID 114 (S): N 120.730 120.730 117.797 2.933 RESID 114 (S): CA 56.190 56.190 57.358 -1.168 RESID 114 (S): CB 66.380 66.380 65.399 0.981 RESID 114 (S): H 9.350 9.350 8.520 0.830 RESID 115 (L): N 121.540 121.540 116.638 4.902 RESID 115 (L): CA 55.480 55.480 53.911 1.569 RESID 115 (L): CB 42.890 42.890 45.079 -2.189 RESID 115 (L): H 8.200 8.200 8.471 -0.271 RESID 116 (A): N 129.060 129.060 121.548 7.512 RESID 116 (A): CA 49.960 49.960 50.458 -0.498 RESID 116 (A): CB 20.310 20.310 22.203 -1.893 RESID 116 (A): H 8.600 8.600 8.361 0.239 RESID 117 (Y): N 115.890 115.890 124.721 -8.831 RESID 117 (Y): CA 55.150 55.150 57.118 -1.968 RESID 117 (Y): CB 41.200 41.200 42.104 -0.904 RESID 117 (Y): H 8.450 8.450 7.911 0.539 RESID 118 (G): N 107.330 107.330 110.764 -3.434 RESID 118 (G): CA 45.940 45.940 45.184 0.756 RESID 118 (G): H 9.340 9.340 7.627 1.713 RESID 119 (A): N 118.880 118.880 119.348 -0.468 RESID 119 (A): CA 51.320 51.320 50.875 0.445 RESID 119 (A): CB 22.120 22.120 22.217 -0.097 RESID 119 (A): H 8.770 8.770 7.204 1.566 RESID 120 (G): N 105.730 105.730 105.104 0.626 RESID 120 (G): CA 45.650 45.650 44.589 1.061 RESID 120 (G): H 7.940 7.940 7.383 0.557 RESID 121 (L): N 115.480 115.480 118.827 -3.347 RESID 121 (L): CA 52.980 52.980 53.781 -0.801 RESID 121 (L): CB 46.460 46.460 45.778 0.682 RESID 121 (L): H 9.010 9.010 7.939 1.071 RESID 122 (Q): N 112.530 112.530 121.269 -8.739 RESID 122 (Q): CA 54.780 54.780 54.053 0.727 RESID 122 (Q): CB 31.400 31.400 32.449 -1.048 RESID 122 (Q): H 8.090 8.090 8.000 0.090 RESID 123 (F): N 126.050 126.050 124.136 1.914 RESID 123 (F): CA 54.180 54.180 56.278 -2.098 RESID 123 (F): CB 42.560 42.560 42.890 -0.330 RESID 123 (F): H 10.020 10.020 8.621 1.399 RESID 124 (N): N 121.910 121.910 120.612 1.298 RESID 124 (N): CA 50.940 50.940 49.919 1.021 RESID 124 (N): CB 40.360 40.360 40.916 -0.556 RESID 124 (N): H 9.520 9.520 8.455 1.065 RESID 125 (P): CA 63.390 63.390 62.694 0.696 RESID 125 (P): CB 31.210 31.210 32.105 -0.895 RESID 126 (H): N 116.830 116.830 118.917 -2.087 RESID 126 (H): CA 54.110 54.110 56.130 -2.020 RESID 126 (H): CB 34.910 34.910 28.326 6.584 RESID 126 (H): H 7.630 7.630 7.792 -0.162 RESID 127 (P): CA 65.370 65.370 63.737 1.633 RESID 127 (P): CB 31.030 31.030 30.965 0.065 RESID 128 (N): N 114.680 114.680 117.392 -2.712 RESID 128 (N): CA 53.990 53.990 53.306 0.684 RESID 128 (N): CB 40.550 40.550 41.238 -0.688 RESID 128 (N): H 10.460 10.460 8.248 2.212 RESID 129 (F): N 119.630 119.630 118.467 1.163 RESID 129 (F): CA 56.530 56.530 57.454 -0.924 RESID 129 (F): CB 44.310 44.310 42.735 1.575 RESID 129 (F): H 8.340 8.340 7.581 0.759 RESID 130 (V): N 123.000 123.000 120.236 2.764 RESID 130 (V): CA 60.340 60.340 61.063 -0.723 RESID 130 (V): CB 34.970 34.970 35.278 -0.308 RESID 130 (V): H 7.820 7.820 8.992 -1.172 RESID 131 (I): N 124.470 124.470 126.459 -1.989 RESID 131 (I): CA 60.210 60.210 59.263 0.947 RESID 131 (I): CB 39.510 39.510 41.739 -2.229 RESID 131 (I): H 8.830 8.830 8.894 -0.064 RESID 132 (D): N 130.700 130.700 129.169 1.531 RESID 132 (D): CA 53.530 53.530 53.051 0.479 RESID 132 (D): CB 47.620 47.620 44.367 3.253 RESID 132 (D): H 9.040 9.040 8.172 0.868 RESID 133 (A): N 126.900 126.900 128.636 -1.736 RESID 133 (A): CA 51.390 51.390 50.276 1.113 RESID 133 (A): CB 21.730 21.730 22.181 -0.451 RESID 133 (A): H 8.800 8.800 8.130 0.670 RESID 134 (S): N 113.760 113.760 117.007 -3.247 RESID 134 (S): CA 58.140 58.140 57.308 0.832 RESID 134 (S): CB 67.020 67.020 66.361 0.659 RESID 134 (S): H 9.160 9.160 8.112 1.048 RESID 135 (Y): N 118.500 118.500 115.557 2.943 RESID 135 (Y): CA 55.690 55.690 56.613 -0.923 RESID 135 (Y): CB 43.150 43.150 41.743 1.407 RESID 135 (Y): H 8.820 8.820 7.700 1.120 RESID 136 (E): N 126.290 126.290 118.182 8.108 RESID 136 (E): CA 53.530 53.530 55.050 -1.520 RESID 136 (E): CB 34.450 34.450 33.982 0.468 RESID 136 (E): H 8.380 8.380 9.123 -0.743 RESID 137 (Y): N 123.630 123.630 117.136 6.494 RESID 137 (Y): CA 55.670 55.670 56.106 -0.436 RESID 137 (Y): CB 43.150 43.150 41.274 1.876 RESID 137 (Y): H 9.300 9.300 8.385 0.915 RESID 138 (S): N 118.300 118.300 115.916 2.384 RESID 138 (S): CA 58.270 58.270 56.936 1.334 RESID 138 (S): CB 67.090 67.090 66.179 0.911 RESID 138 (S): H 7.980 7.980 8.697 -0.717 RESID 139 (K): N 127.450 127.450 125.099 2.351 RESID 139 (K): CA 55.160 55.160 55.950 -0.790 RESID 139 (K): CB 32.640 32.640 33.418 -0.778 RESID 139 (K): H 8.630 8.630 8.605 0.025 RESID 140 (L): N 129.650 129.650 128.350 1.300 RESID 140 (L): CA 52.500 52.500 53.822 -1.322 RESID 140 (L): CB 40.000 40.000 44.478 -4.478 RESID 140 (L): H 9.060 9.060 8.325 0.735 RESID 141 (D): N 121.470 121.470 125.226 -3.756 RESID 141 (D): CA 57.190 57.190 57.238 -0.048 RESID 141 (D): CB 39.730 39.730 40.857 -1.127 RESID 141 (D): H 8.590 8.590 8.846 -0.256 RESID 142 (D): N 121.510 121.510 118.009 3.501 RESID 142 (D): CA 55.180 55.180 55.353 -0.173 RESID 142 (D): CB 41.090 41.090 41.324 -0.234 RESID 142 (D): H 8.430 8.430 8.372 0.058 RESID 143 (V): N 121.420 121.420 118.772 2.648 RESID 143 (V): CA 62.240 62.240 60.429 1.810 RESID 143 (V): CB 31.280 31.280 34.572 -3.292 RESID 143 (V): H 8.020 8.020 7.476 0.544 RESID 144 (K): N 127.950 127.950 125.900 2.050 RESID 144 (K): CA 55.440 55.440 55.681 -0.241 RESID 144 (K): CB 32.640 32.640 33.913 -1.273 RESID 144 (K): H 8.660 8.660 8.391 0.269 RESID 145 (V): N 124.120 124.120 124.208 -0.088 RESID 145 (V): CA 55.910 55.910 59.549 -3.639 RESID 145 (V): CB 32.570 32.570 35.969 -3.400 RESID 145 (V): H 8.720 8.720 7.830 0.890 RESID 146 (G): N 116.240 116.240 115.019 1.221 RESID 146 (G): CA 44.080 44.080 44.375 -0.295 RESID 146 (G): H 8.400 8.400 8.712 -0.312 RESID 147 (T): N 124.620 124.620 120.703 3.917 RESID 147 (T): CA 61.450 61.450 62.141 -0.691 RESID 147 (T): CB 70.260 70.260 70.903 -0.643 RESID 147 (T): H 9.080 9.080 9.190 -0.110 RESID 148 (W): N 124.790 124.790 129.621 -4.831 RESID 148 (W): CA 54.770 54.770 56.082 -1.312 RESID 148 (W): CB 33.090 33.090 33.248 -0.158 RESID 148 (W): H 8.510 8.510 9.095 -0.585 RESID 149 (M): N 118.880 118.880 125.113 -6.233 RESID 149 (M): CA 54.540 54.540 54.285 0.255 RESID 149 (M): CB 34.640 34.640 36.173 -1.533 RESID 149 (M): H 9.150 9.150 8.246 0.904 RESID 150 (L): N 122.830 122.830 124.739 -1.909 RESID 150 (L): CA 54.100 54.100 54.167 -0.067 RESID 150 (L): CB 45.800 45.800 46.195 -0.395 RESID 150 (L): H 8.480 8.480 8.071 0.409 RESID 151 (G): N 112.730 112.730 111.643 1.087 RESID 151 (G): CA 45.940 45.940 45.260 0.680 RESID 151 (G): H 9.820 9.820 8.124 1.696 RESID 152 (A): N 119.460 119.460 120.053 -0.593 RESID 152 (A): CA 49.760 49.760 50.474 -0.714 RESID 152 (A): CB 22.700 22.700 22.828 -0.128 RESID 152 (A): H 8.840 8.840 8.949 -0.109 RESID 153 (G): N 104.360 104.360 106.668 -2.308 RESID 153 (G): CA 46.440 46.440 45.038 1.402 RESID 153 (G): H 8.540 8.540 9.051 -0.511 RESID 154 (Y): N 120.680 120.680 114.957 5.723 RESID 154 (Y): CA 55.370 55.370 56.019 -0.649 RESID 154 (Y): CB 44.250 44.250 41.351 2.899 RESID 154 (Y): H 8.310 8.310 7.651 0.659 RESID 155 (R): N 127.050 127.050 121.519 5.531 RESID 155 (R): CA 53.480 53.480 55.278 -1.798 RESID 155 (R): CB 32.160 32.160 30.870 1.290 RESID 155 (R): H 7.640 7.640 8.257 -0.617 N HA C CA CB H RESID 3 (E): -2.475 ----- ----- 0.335 -0.234 -0.619 RESID 4 (S): 2.737 ----- ----- 0.192 -0.692 0.465 RESID 5 (S): 3.543 ----- ----- 0.199 -0.673 0.427 RESID 6 (I): 2.514 ----- ----- -6.411 -7.222 1.409 RESID 7 (S): -4.942 ----- ----- 0.878 0.354 0.142 RESID 8 (I): -4.741 ----- ----- -0.171 -1.163 -0.832 RESID 9 (G): 1.211 ----- ----- -0.207 ----- 1.093 RESID 10 (Y): 1.960 ----- ----- -0.146 -0.089 0.743 RESID 11 (A): 1.021 ----- ----- -1.505 0.124 -1.011 RESID 12 (Q): -3.068 ----- ----- -0.409 -1.454 0.109 RESID 13 (S): 5.244 ----- ----- 1.075 -0.090 -0.033 RESID 14 (R): -5.763 ----- ----- 0.562 0.152 0.164 RESID 15 (V): -3.943 ----- ----- 0.061 -1.170 0.604 RESID 16 (K): -0.423 ----- ----- -0.924 1.915 0.334 RESID 17 (E): -5.352 ----- ----- -0.704 1.939 -0.252 RESID 18 (D): -0.387 ----- ----- 2.065 -7.668 -0.319 RESID 19 (G): 9.443 ----- ----- -0.391 ----- 0.213 RESID 20 (Y): -7.729 ----- ----- 3.658 4.122 0.058 RESID 21 (K): 4.056 ----- ----- -0.423 -3.434 -0.503 RESID 22 (L): 2.302 ----- ----- 1.892 -1.641 0.293 RESID 23 (D): 1.480 ----- ----- -1.427 -3.306 0.088 RESID 24 (K): 1.149 ----- ----- 0.924 -1.737 1.294 RESID 25 (N): 3.186 ----- ----- 4.153 4.076 0.290 RESID 26 (P): ----- ----- ----- 0.541 -1.945 ----- RESID 27 (R): 1.235 ----- ----- -0.538 1.503 0.199 RESID 28 (G): 2.674 ----- ----- 2.033 ----- 0.975 RESID 29 (F): 3.187 ----- ----- -1.720 0.605 0.374 RESID 30 (N): -4.166 ----- ----- -2.195 4.785 -0.295 RESID 31 (L): 1.648 ----- ----- 0.042 1.389 -0.233 RESID 32 (K): -1.828 ----- ----- 0.950 -0.622 0.201 RESID 33 (Y): 2.169 ----- ----- 0.425 0.041 0.640 RESID 34 (R): 5.182 ----- ----- -1.882 0.143 0.625 RESID 35 (Y): -3.082 ----- ----- -0.120 0.124 0.472 RESID 39 (N): 6.778 ----- ----- 0.655 1.374 -0.821 RESID 40 (D): 0.689 ----- ----- 2.126 2.616 0.875 RESID 41 (W): 5.136 ----- ----- -0.518 2.828 1.327 RESID 42 (G): 1.140 ----- ----- 0.823 ----- 0.475 RESID 43 (V): 1.380 ----- ----- -0.026 0.127 0.887 RESID 44 (I): 3.357 ----- ----- -0.492 1.334 1.192 RESID 45 (G): -2.379 ----- ----- -0.249 ----- 1.703 RESID 46 (S): -1.581 ----- ----- -0.006 -1.849 0.458 RESID 47 (F): -3.078 ----- ----- -0.575 -0.486 -0.366 RESID 48 (A): 3.245 ----- ----- 0.014 -1.680 1.139 RESID 49 (Q): -2.194 ----- ----- 0.042 -1.325 -0.219 RESID 50 (T): 1.072 ----- ----- -1.439 0.477 1.223 RESID 51 (R): -4.097 ----- ----- 0.953 -0.806 0.613 RESID 52 (R): -1.836 ----- ----- 0.388 -1.347 -0.032 RESID 53 (G): -3.206 ----- ----- 0.061 ----- -0.514 RESID 54 (F): 4.001 ----- ----- 0.244 -11.233 0.581 RESID 55 (E): 1.584 ----- ----- -0.252 1.355 -0.216 RESID 56 (E): -3.950 ----- ----- 0.981 -2.240 -0.250 RESID 57 (S): 3.297 ----- ----- -2.662 1.621 0.060 RESID 58 (V): 0.278 ----- ----- -2.583 -2.413 0.250 RESID 59 (D): 0.603 ----- ----- 0.351 1.571 0.748 RESID 60 (G): -1.384 ----- ----- 0.479 ----- 0.756 RESID 61 (F): 1.830 ----- ----- -0.680 -1.075 -0.174 RESID 62 (K): -2.859 ----- ----- 1.375 -1.690 -0.004 RESID 63 (L): 2.201 ----- ----- -1.095 -0.510 0.138 RESID 64 (I): 0.900 ----- ----- -2.383 0.685 0.326 RESID 65 (D): -2.104 ----- ----- 0.649 -1.260 -1.043 RESID 66 (G): -1.158 ----- ----- -0.795 ----- 0.233 RESID 67 (D): -3.472 ----- ----- -0.196 -11.167 -0.008 RESID 68 (F): 9.377 ----- ----- -1.066 0.706 0.219 RESID 69 (K): -0.329 ----- ----- -0.706 0.111 0.289 RESID 70 (Y): -4.534 ----- ----- -0.911 -1.541 0.243 RESID 71 (Y): -4.100 ----- ----- -1.411 0.719 1.012 RESID 72 (S): -2.324 ----- ----- -0.611 -0.641 0.665 RESID 73 (V): 3.419 ----- ----- 0.985 -1.753 0.102 RESID 74 (T): -2.005 ----- ----- -2.505 2.059 1.018 RESID 75 (A): -7.889 ----- ----- 0.512 -0.236 0.571 RESID 76 (G): -2.983 ----- ----- 1.300 ----- 0.813 RESID 77 (P): ----- ----- ----- -1.265 0.058 ----- RESID 78 (V): -4.566 ----- ----- -3.080 -1.569 -0.000 RESID 79 (F): 4.396 ----- ----- -1.268 -1.488 0.906 RESID 80 (R): 5.535 ----- ----- -1.047 -1.477 -0.044 RESID 81 (I): -0.413 ----- ----- 0.264 -1.480 -0.880 RESID 82 (N): -4.057 ----- ----- 3.346 3.628 0.321 RESID 85 (V): -2.550 ----- ----- -0.047 -0.404 0.523 RESID 86 (S): -2.670 ----- ----- 0.406 -0.318 0.186 RESID 87 (L): -4.286 ----- ----- -0.344 1.624 0.490 RESID 88 (Y): -3.693 ----- ----- -0.496 1.433 1.036 RESID 89 (G): -3.003 ----- ----- -0.054 ----- -0.525 RESID 90 (L): -3.790 ----- ----- -0.976 -0.107 -0.179 RESID 91 (L): -4.682 ----- ----- -0.225 0.314 1.311 RESID 92 (G): -4.098 ----- ----- 0.435 ----- 0.132 RESID 93 (A): 6.488 ----- ----- -1.458 -0.679 1.026 RESID 94 (G): 0.817 ----- ----- -1.802 ----- 0.785 RESID 95 (H): 5.550 ----- ----- 0.700 -0.459 1.111 RESID 96 (G): 6.335 ----- ----- -1.694 ----- -0.039 RESID 97 (K): 0.744 ----- ----- -0.096 -1.342 0.481 RESID 98 (A): 3.642 ----- ----- -0.082 0.131 0.648 RESID 99 (K): -2.971 ----- ----- 0.177 -1.296 0.641 RESID 100 (F): -5.220 ----- ----- 1.148 2.327 0.431 RESID 101 (S): 2.928 ----- ----- 0.728 1.214 0.851 RESID 102 (S): 1.529 ----- ----- -1.482 4.351 0.532 RESID 103 (I): -5.790 ----- ----- -0.305 0.261 -0.461 RESID 104 (F): 2.193 ----- ----- -4.863 4.370 -0.052 RESID 105 (G): -2.734 ----- ----- 1.077 ----- -0.036 RESID 106 (Q): -0.837 ----- ----- -2.020 0.472 0.181 RESID 107 (S): -1.587 ----- ----- -0.380 2.745 0.483 RESID 108 (E): 3.818 ----- ----- 3.447 9.163 1.028 RESID 109 (S): -0.608 ----- ----- -1.078 1.417 0.636 RESID 110 (R): -5.055 ----- ----- 3.064 7.203 0.384 RESID 111 (S): -1.319 ----- ----- -0.225 -0.033 0.191 RESID 112 (K): -2.337 ----- ----- -0.492 0.796 -0.419 RESID 113 (T): 4.861 ----- ----- 0.544 -0.642 -0.039 RESID 114 (S): 2.933 ----- ----- -1.168 0.981 0.830 RESID 115 (L): 4.902 ----- ----- 1.569 -2.189 -0.271 RESID 116 (A): 7.512 ----- ----- -0.498 -1.893 0.239 RESID 117 (Y): -8.831 ----- ----- -1.968 -0.904 0.539 RESID 118 (G): -3.434 ----- ----- 0.756 ----- 1.713 RESID 119 (A): -0.468 ----- ----- 0.445 -0.097 1.566 RESID 120 (G): 0.626 ----- ----- 1.061 ----- 0.557 RESID 121 (L): -3.347 ----- ----- -0.801 0.682 1.071 RESID 122 (Q): -8.739 ----- ----- 0.727 -1.048 0.090 RESID 123 (F): 1.914 ----- ----- -2.098 -0.330 1.399 RESID 124 (N): 1.298 ----- ----- 1.021 -0.556 1.065 RESID 125 (P): ----- ----- ----- 0.696 -0.895 ----- RESID 126 (H): -2.087 ----- ----- -2.020 6.584 -0.162 RESID 127 (P): ----- ----- ----- 1.633 0.065 ----- RESID 128 (N): -2.712 ----- ----- 0.684 -0.688 2.212 RESID 129 (F): 1.163 ----- ----- -0.924 1.575 0.759 RESID 130 (V): 2.764 ----- ----- -0.723 -0.308 -1.172 RESID 131 (I): -1.989 ----- ----- 0.947 -2.229 -0.064 RESID 132 (D): 1.531 ----- ----- 0.479 3.253 0.868 RESID 133 (A): -1.736 ----- ----- 1.113 -0.451 0.670 RESID 134 (S): -3.247 ----- ----- 0.832 0.659 1.048 RESID 135 (Y): 2.943 ----- ----- -0.923 1.407 1.120 RESID 136 (E): 8.108 ----- ----- -1.520 0.468 -0.743 RESID 137 (Y): 6.494 ----- ----- -0.436 1.876 0.915 RESID 138 (S): 2.384 ----- ----- 1.334 0.911 -0.717 RESID 139 (K): 2.351 ----- ----- -0.790 -0.778 0.025 RESID 140 (L): 1.300 ----- ----- -1.322 -4.478 0.735 RESID 141 (D): -3.756 ----- ----- -0.048 -1.127 -0.256 RESID 142 (D): 3.501 ----- ----- -0.173 -0.234 0.058 RESID 143 (V): 2.648 ----- ----- 1.810 -3.292 0.544 RESID 144 (K): 2.050 ----- ----- -0.241 -1.273 0.269 RESID 145 (V): -0.088 ----- ----- -3.639 -3.400 0.890 RESID 146 (G): 1.221 ----- ----- -0.295 ----- -0.312 RESID 147 (T): 3.917 ----- ----- -0.691 -0.643 -0.110 RESID 148 (W): -4.831 ----- ----- -1.312 -0.158 -0.585 RESID 149 (M): -6.233 ----- ----- 0.255 -1.533 0.904 RESID 150 (L): -1.909 ----- ----- -0.067 -0.395 0.409 RESID 151 (G): 1.087 ----- ----- 0.680 ----- 1.696 RESID 152 (A): -0.593 ----- ----- -0.714 -0.128 -0.109 RESID 153 (G): -2.308 ----- ----- 1.402 ----- -0.511 RESID 154 (Y): 5.723 ----- ----- -0.649 2.899 0.659 RESID 155 (R): 5.531 ----- ----- -1.798 1.290 -0.617 DATA CS_STAT_INFO N RMS: 3.768 ppm Count: 145 Average Difference: -0.035 +/- 3.781 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 149 Average Difference: 0.169 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 2.638 ppm Count: 129 Average Difference: 0.106 +/- 2.646 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 145 Average Difference: -0.350 +/- 0.625 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 109.571 2.709 RESID 2 (G): CA 44.830 44.830 44.961 -0.131 RESID 2 (G): H 8.460 8.460 8.115 0.345 RESID 3 (E): N 118.460 118.460 121.417 -2.957 RESID 3 (E): CA 56.840 56.840 56.846 -0.006 RESID 3 (E): CB 29.980 29.980 30.170 -0.190 RESID 3 (E): H 7.630 7.630 8.099 -0.469 RESID 4 (S): N 119.000 119.000 118.430 0.570 RESID 4 (S): CA 57.280 57.280 57.276 0.004 RESID 4 (S): CB 65.860 65.860 66.402 -0.542 RESID 4 (S): H 8.820 8.820 8.278 0.542 RESID 5 (S): N 118.300 118.300 116.540 1.760 RESID 5 (S): CA 57.560 57.560 57.397 0.163 RESID 5 (S): CB 65.480 65.480 65.081 0.399 RESID 5 (S): H 8.700 8.700 7.965 0.735 RESID 6 (I): N 123.240 123.240 120.402 2.838 RESID 6 (I): CA 54.110 54.110 59.435 -5.325 RESID 6 (I): CB 33.870 33.870 41.562 -7.692 RESID 6 (I): H 9.080 9.080 7.874 1.206 RESID 7 (S): N 116.100 116.100 116.208 -0.108 RESID 7 (S): CA 57.130 57.130 57.537 -0.407 RESID 7 (S): CB 65.710 65.710 66.511 -0.801 RESID 7 (S): H 8.570 8.570 8.024 0.546 RESID 8 (I): N 114.140 114.140 121.734 -7.594 RESID 8 (I): CA 58.460 58.460 59.014 -0.554 RESID 8 (I): CB 40.880 40.880 42.173 -1.293 RESID 8 (I): H 8.300 8.300 8.091 0.209 RESID 9 (G): N 109.200 109.200 111.680 -2.480 RESID 9 (G): CA 45.550 45.550 45.549 0.001 RESID 9 (G): H 9.060 9.060 7.787 1.273 RESID 10 (Y): N 121.410 121.410 119.032 2.378 RESID 10 (Y): CA 56.970 56.970 56.977 -0.007 RESID 10 (Y): CB 41.520 41.520 41.621 -0.101 RESID 10 (Y): H 8.870 8.870 7.969 0.901 RESID 11 (A): N 125.250 125.250 124.340 0.910 RESID 11 (A): CA 48.740 48.740 49.806 -1.066 RESID 11 (A): CB 21.610 21.610 21.228 0.382 RESID 11 (A): H 7.210 7.210 8.276 -1.066 RESID 12 (Q): N 119.180 119.180 123.654 -4.474 RESID 12 (Q): CA 54.690 54.690 54.818 -0.128 RESID 12 (Q): CB 32.000 32.000 31.836 0.164 RESID 12 (Q): H 8.330 8.330 8.638 -0.308 RESID 13 (S): N 122.790 122.790 119.167 3.623 RESID 13 (S): CA 57.780 57.780 57.125 0.655 RESID 13 (S): CB 64.540 64.540 66.680 -2.140 RESID 13 (S): H 8.610 8.610 8.429 0.181 RESID 14 (R): N 121.140 121.140 121.559 -0.419 RESID 14 (R): CA 54.960 54.960 55.224 -0.264 RESID 14 (R): CB 32.370 32.370 34.132 -1.762 RESID 14 (R): H 8.520 8.520 8.488 0.032 RESID 15 (V): N 115.890 115.890 120.225 -4.335 RESID 15 (V): CA 60.970 60.970 61.636 -0.666 RESID 15 (V): CB 34.320 34.320 35.589 -1.269 RESID 15 (V): H 8.440 8.440 8.721 -0.281 RESID 16 (K): N 126.010 126.010 125.636 0.374 RESID 16 (K): CA 55.120 55.120 56.106 -0.986 RESID 16 (K): CB 34.350 34.350 32.862 1.488 RESID 16 (K): H 8.850 8.850 8.589 0.261 RESID 17 (E): N 119.140 119.140 124.560 -5.420 RESID 17 (E): CA 54.460 54.460 55.100 -0.640 RESID 17 (E): CB 33.430 33.430 32.675 0.755 RESID 17 (E): H 8.030 8.030 8.402 -0.372 RESID 18 (D): N 120.280 120.280 120.251 0.029 RESID 18 (D): CA 56.500 56.500 53.587 2.913 RESID 18 (D): CB 33.780 33.780 41.027 -7.247 RESID 18 (D): H 8.120 8.120 8.331 -0.211 RESID 19 (G): N 118.750 118.750 113.972 4.778 RESID 19 (G): CA 44.130 44.130 45.115 -0.985 RESID 19 (G): H 8.430 8.430 7.670 0.760 RESID 20 (Y): N 117.080 117.080 122.709 -5.629 RESID 20 (Y): CA 60.940 60.940 58.874 2.066 RESID 20 (Y): CB 42.010 42.010 38.270 3.740 RESID 20 (Y): H 8.610 8.610 8.533 0.077 RESID 21 (K): N 127.240 127.240 123.653 3.587 RESID 21 (K): CA 56.760 56.760 57.209 -0.449 RESID 21 (K): CB 29.100 29.100 32.576 -3.476 RESID 21 (K): H 7.970 7.970 8.648 -0.678 RESID 22 (L): N 122.270 122.270 120.932 1.338 RESID 22 (L): CA 59.170 59.170 57.905 1.265 RESID 22 (L): CB 40.030 40.030 41.828 -1.798 RESID 22 (L): H 8.370 8.370 8.005 0.365 RESID 23 (D): N 114.790 114.790 114.727 0.063 RESID 23 (D): CA 51.840 51.840 53.979 -2.139 RESID 23 (D): CB 37.730 37.730 41.298 -3.568 RESID 23 (D): H 8.210 8.210 8.378 -0.168 RESID 24 (K): N 115.470 115.470 115.191 0.279 RESID 24 (K): CA 58.860 58.860 57.346 1.514 RESID 24 (K): CB 28.330 28.330 31.164 -2.834 RESID 24 (K): H 9.230 9.230 7.752 1.478 RESID 25 (N): N 121.610 121.610 117.774 3.836 RESID 25 (N): CA 54.430 54.430 49.809 4.622 RESID 25 (N): CB 42.500 42.500 39.048 3.452 RESID 25 (N): H 8.150 8.150 7.882 0.268 RESID 26 (P): CA 63.340 63.340 62.676 0.664 RESID 26 (P): CB 30.940 30.940 32.993 -2.053 RESID 27 (R): N 120.730 120.730 118.496 2.234 RESID 27 (R): CA 54.340 54.340 54.602 -0.262 RESID 27 (R): CB 33.500 33.500 32.258 1.242 RESID 27 (R): H 8.290 8.290 7.961 0.329 RESID 28 (G): N 112.000 112.000 107.032 4.968 RESID 28 (G): CA 46.940 46.940 45.149 1.791 RESID 28 (G): H 8.810 8.810 7.737 1.073 RESID 29 (F): N 121.230 121.230 117.788 3.442 RESID 29 (F): CA 55.230 55.230 56.869 -1.639 RESID 29 (F): CB 43.700 43.700 42.907 0.793 RESID 29 (F): H 8.470 8.470 8.072 0.398 RESID 30 (N): N 117.250 117.250 121.407 -4.157 RESID 30 (N): CA 50.220 50.220 52.664 -2.444 RESID 30 (N): CB 45.810 45.810 41.178 4.632 RESID 30 (N): H 8.630 8.630 8.439 0.191 RESID 31 (L): N 128.180 128.180 126.523 1.657 RESID 31 (L): CA 53.930 53.930 53.455 0.475 RESID 31 (L): CB 45.810 45.810 45.014 0.796 RESID 31 (L): H 9.080 9.080 9.256 -0.176 RESID 32 (K): N 119.980 119.980 122.471 -2.491 RESID 32 (K): CA 55.730 55.730 54.684 1.046 RESID 32 (K): CB 36.070 36.070 36.594 -0.524 RESID 32 (K): H 8.780 8.780 7.917 0.863 RESID 33 (Y): N 121.500 121.500 120.224 1.276 RESID 33 (Y): CA 55.830 55.830 57.036 -1.206 RESID 33 (Y): CB 42.110 42.110 42.432 -0.322 RESID 33 (Y): H 8.640 8.640 8.412 0.228 RESID 34 (R): N 128.980 128.980 119.953 9.027 RESID 34 (R): CA 52.690 52.690 54.774 -2.084 RESID 34 (R): CB 34.320 34.320 33.585 0.735 RESID 34 (R): H 8.830 8.830 8.524 0.306 RESID 35 (Y): N 124.820 124.820 121.536 3.284 RESID 35 (Y): CA 56.640 56.640 56.882 -0.242 RESID 35 (Y): CB 41.980 41.980 42.475 -0.495 RESID 35 (Y): H 8.840 8.840 8.144 0.696 RESID 39 (N): N 127.690 127.690 117.684 10.006 RESID 39 (N): CA 54.850 54.850 53.423 1.427 RESID 39 (N): CB 38.290 38.290 38.403 -0.113 RESID 39 (N): H 7.990 7.990 8.333 -0.343 RESID 40 (D): N 115.200 115.200 119.166 -3.966 RESID 40 (D): CA 55.210 55.210 53.230 1.980 RESID 40 (D): CB 44.010 44.010 42.121 1.889 RESID 40 (D): H 8.370 8.370 7.867 0.503 RESID 41 (W): N 124.210 124.210 118.978 5.232 RESID 41 (W): CA 55.840 55.840 56.355 -0.515 RESID 41 (W): CB 33.540 33.540 29.974 3.566 RESID 41 (W): H 9.130 9.130 7.971 1.159 RESID 42 (G): N 107.800 107.800 107.721 0.079 RESID 42 (G): CA 45.870 45.870 44.105 1.765 RESID 42 (G): H 8.610 8.610 8.096 0.514 RESID 43 (V): N 116.260 116.260 114.733 1.527 RESID 43 (V): CA 58.980 58.980 60.201 -1.221 RESID 43 (V): CB 35.430 35.430 34.835 0.595 RESID 43 (V): H 8.880 8.880 7.701 1.179 RESID 44 (I): N 124.720 124.720 116.896 7.824 RESID 44 (I): CA 58.390 58.390 58.721 -0.331 RESID 44 (I): CB 42.890 42.890 41.948 0.942 RESID 44 (I): H 9.110 9.110 8.037 1.073 RESID 45 (G): N 110.610 110.610 108.306 2.304 RESID 45 (G): CA 43.150 43.150 44.559 -1.409 RESID 45 (G): H 8.910 8.910 8.199 0.711 RESID 46 (S): N 116.210 116.210 117.614 -1.404 RESID 46 (S): CA 56.250 56.250 57.049 -0.799 RESID 46 (S): CB 63.720 63.720 65.260 -1.540 RESID 46 (S): H 9.250 9.250 8.777 0.473 RESID 47 (F): N 126.400 126.400 125.156 1.244 RESID 47 (F): CA 55.090 55.090 56.587 -1.497 RESID 47 (F): CB 42.560 42.560 42.003 0.557 RESID 47 (F): H 8.940 8.940 9.379 -0.439 RESID 48 (A): N 131.930 131.930 125.204 6.726 RESID 48 (A): CA 50.350 50.350 51.166 -0.816 RESID 48 (A): CB 21.280 21.280 23.331 -2.051 RESID 48 (A): H 8.790 8.790 8.545 0.245 RESID 49 (Q): N 116.070 116.070 118.476 -2.406 RESID 49 (Q): CA 54.110 54.110 54.428 -0.319 RESID 49 (Q): CB 31.140 31.140 32.707 -1.567 RESID 49 (Q): H 7.720 7.720 8.393 -0.673 RESID 50 (T): N 115.990 115.990 111.314 4.676 RESID 50 (T): CA 59.270 59.270 59.814 -0.544 RESID 50 (T): CB 70.980 70.980 72.037 -1.058 RESID 50 (T): H 9.470 9.470 8.682 0.788 RESID 51 (R): N 117.600 117.600 119.959 -2.359 RESID 51 (R): CA 55.350 55.350 54.960 0.390 RESID 51 (R): CB 33.610 33.610 35.026 -1.416 RESID 51 (R): H 8.600 8.600 8.552 0.048 RESID 52 (R): N 121.400 121.400 123.176 -1.776 RESID 52 (R): CA 56.910 56.910 55.991 0.919 RESID 52 (R): CB 29.370 29.370 31.446 -2.076 RESID 52 (R): H 8.380 8.380 8.180 0.200 RESID 53 (G): N 111.040 111.040 114.155 -3.115 RESID 53 (G): CA 45.190 45.190 45.213 -0.023 RESID 53 (G): H 8.330 8.330 8.983 -0.653 RESID 54 (F): N 119.210 119.210 123.229 -4.019 RESID 54 (F): CA 55.670 55.670 58.963 -3.293 RESID 54 (F): CB 29.220 29.220 37.733 -8.513 RESID 54 (F): H 7.720 7.720 7.903 -0.183 RESID 55 (E): N 123.470 123.470 126.270 -2.800 RESID 55 (E): CA 55.580 55.580 55.114 0.466 RESID 55 (E): CB 32.920 32.920 32.451 0.469 RESID 55 (E): H 8.400 8.400 8.162 0.238 RESID 56 (E): N 121.950 121.950 124.736 -2.786 RESID 56 (E): CA 56.690 56.690 56.785 -0.095 RESID 56 (E): CB 29.450 29.450 29.488 -0.038 RESID 56 (E): H 8.500 8.500 8.344 0.156 RESID 57 (S): N 123.330 123.330 119.496 3.834 RESID 57 (S): CA 55.090 55.090 57.477 -2.388 RESID 57 (S): CB 64.890 64.890 64.735 0.155 RESID 57 (S): H 8.640 8.640 8.296 0.344 RESID 58 (V): N 122.060 122.060 121.642 0.418 RESID 58 (V): CA 57.660 57.660 62.126 -4.465 RESID 58 (V): CB 31.640 31.640 33.102 -1.462 RESID 58 (V): H 8.480 8.480 8.462 0.018 RESID 59 (D): N 123.390 123.390 127.153 -3.763 RESID 59 (D): CA 54.960 54.960 53.849 1.111 RESID 59 (D): CB 42.840 42.840 41.458 1.382 RESID 59 (D): H 9.360 9.360 8.597 0.763 RESID 60 (G): N 105.230 105.230 108.886 -3.656 RESID 60 (G): CA 45.130 45.130 44.677 0.453 RESID 60 (G): H 8.210 8.210 8.006 0.204 RESID 61 (F): N 121.440 121.440 124.651 -3.211 RESID 61 (F): CA 57.330 57.330 57.890 -0.560 RESID 61 (F): CB 39.420 39.420 38.697 0.723 RESID 61 (F): H 8.330 8.330 8.419 -0.089 RESID 62 (K): N 119.870 119.870 126.078 -6.208 RESID 62 (K): CA 56.340 56.340 54.115 2.225 RESID 62 (K): CB 33.850 33.850 35.091 -1.241 RESID 62 (K): H 8.480 8.480 7.800 0.680 RESID 63 (L): N 125.160 125.160 122.643 2.517 RESID 63 (L): CA 56.220 56.220 57.678 -1.458 RESID 63 (L): CB 41.520 41.520 41.376 0.144 RESID 63 (L): H 8.910 8.910 8.552 0.358 RESID 64 (I): N 119.660 119.660 115.088 4.572 RESID 64 (I): CA 62.420 62.420 63.582 -1.162 RESID 64 (I): CB 37.700 37.700 36.743 0.957 RESID 64 (I): H 8.210 8.210 7.950 0.260 RESID 65 (D): N 117.080 117.080 122.262 -5.182 RESID 65 (D): CA 57.420 57.420 55.438 1.982 RESID 65 (D): CB 38.350 38.350 39.614 -1.264 RESID 65 (D): H 7.710 7.710 7.637 0.073 RESID 66 (G): N 106.440 106.440 108.195 -1.755 RESID 66 (G): CA 45.170 45.170 44.969 0.201 RESID 66 (G): H 7.920 7.920 7.583 0.337 RESID 67 (D): N 118.490 118.490 119.117 -0.627 RESID 67 (D): CA 57.340 57.340 55.303 2.037 RESID 67 (D): CB 29.870 29.870 40.850 -10.980 RESID 67 (D): H 7.820 7.820 7.627 0.193 RESID 68 (F): N 125.320 125.320 117.501 7.819 RESID 68 (F): CA 56.090 56.090 57.284 -1.194 RESID 68 (F): CB 41.940 41.940 42.917 -0.977 RESID 68 (F): H 8.310 8.310 8.607 -0.297 RESID 69 (K): N 124.770 124.770 120.398 4.372 RESID 69 (K): CA 54.880 54.880 55.212 -0.332 RESID 69 (K): CB 36.920 36.920 36.454 0.466 RESID 69 (K): H 8.730 8.730 8.512 0.218 RESID 70 (Y): N 123.740 123.740 123.548 0.192 RESID 70 (Y): CA 55.540 55.540 56.481 -0.941 RESID 70 (Y): CB 40.150 40.150 42.130 -1.980 RESID 70 (Y): H 8.680 8.680 7.994 0.686 RESID 71 (Y): N 123.920 123.920 125.891 -1.971 RESID 71 (Y): CA 54.500 54.500 56.014 -1.514 RESID 71 (Y): CB 42.420 42.420 41.967 0.453 RESID 71 (Y): H 8.620 8.620 8.494 0.126 RESID 72 (S): N 113.820 113.820 115.712 -1.892 RESID 72 (S): CA 56.320 56.320 57.593 -1.274 RESID 72 (S): CB 65.790 65.790 66.710 -0.920 RESID 72 (S): H 8.800 8.800 8.747 0.053 RESID 73 (V): N 119.260 119.260 124.231 -4.971 RESID 73 (V): CA 60.730 60.730 60.148 0.583 RESID 73 (V): CB 33.870 33.870 34.876 -1.006 RESID 73 (V): H 8.170 8.170 8.144 0.026 RESID 74 (T): N 115.360 115.360 119.032 -3.672 RESID 74 (T): CA 59.040 59.040 59.798 -0.758 RESID 74 (T): CB 73.250 73.250 72.204 1.046 RESID 74 (T): H 9.200 9.200 8.116 1.084 RESID 75 (A): N 119.330 119.330 122.023 -2.693 RESID 75 (A): CA 51.390 51.390 51.602 -0.213 RESID 75 (A): CB 22.380 22.380 22.084 0.296 RESID 75 (A): H 9.130 9.130 8.817 0.313 RESID 76 (G): N 103.130 103.130 106.673 -3.543 RESID 76 (G): CA 45.900 45.900 44.814 1.086 RESID 76 (G): H 8.760 8.760 8.009 0.751 RESID 77 (P): CA 61.250 61.250 62.307 -1.058 RESID 77 (P): CB 32.590 32.590 33.562 -0.972 RESID 78 (V): N 115.250 115.250 118.326 -3.076 RESID 78 (V): CA 58.430 58.430 60.343 -1.913 RESID 78 (V): CB 32.700 32.700 34.467 -1.767 RESID 78 (V): H 8.240 8.240 7.583 0.657 RESID 79 (F): N 130.610 130.610 125.979 4.631 RESID 79 (F): CA 55.090 55.090 56.398 -1.308 RESID 79 (F): CB 41.590 41.590 42.757 -1.167 RESID 79 (F): H 9.540 9.540 8.534 1.006 RESID 80 (R): N 130.350 130.350 123.813 6.537 RESID 80 (R): CA 55.490 55.490 56.855 -1.365 RESID 80 (R): CB 29.520 29.520 30.654 -1.134 RESID 80 (R): H 8.810 8.810 8.758 0.052 RESID 81 (I): N 127.480 127.480 123.427 4.053 RESID 81 (I): CA 62.850 62.850 62.283 0.567 RESID 81 (I): CB 37.650 37.650 39.076 -1.426 RESID 81 (I): H 8.260 8.260 9.142 -0.882 RESID 82 (N): N 113.110 113.110 117.452 -4.342 RESID 82 (N): CA 55.630 55.630 52.178 3.452 RESID 82 (N): CB 43.210 43.210 39.698 3.512 RESID 82 (N): H 7.970 7.970 7.777 0.193 RESID 85 (V): N 118.090 118.090 120.837 -2.747 RESID 85 (V): CA 61.120 61.120 61.127 -0.007 RESID 85 (V): CB 34.910 34.910 35.337 -0.427 RESID 85 (V): H 7.840 7.840 7.166 0.674 RESID 86 (S): N 119.050 119.050 120.626 -1.576 RESID 86 (S): CA 57.100 57.100 56.663 0.437 RESID 86 (S): CB 65.400 65.400 66.864 -1.464 RESID 86 (S): H 8.240 8.240 8.076 0.164 RESID 87 (L): N 124.640 124.640 123.023 1.617 RESID 87 (L): CA 53.750 53.750 54.423 -0.673 RESID 87 (L): CB 46.320 46.320 45.896 0.424 RESID 87 (L): H 9.130 9.130 8.240 0.890 RESID 88 (Y): N 118.740 118.740 122.762 -4.022 RESID 88 (Y): CA 55.080 55.080 55.885 -0.805 RESID 88 (Y): CB 42.630 42.630 41.087 1.543 RESID 88 (Y): H 8.740 8.740 8.078 0.662 RESID 89 (G): N 103.920 103.920 106.676 -2.756 RESID 89 (G): CA 43.250 43.250 43.587 -0.337 RESID 89 (G): H 7.720 7.720 8.357 -0.637 RESID 90 (L): N 117.530 117.530 122.222 -4.692 RESID 90 (L): CA 53.200 53.200 53.475 -0.275 RESID 90 (L): CB 45.810 45.810 42.908 2.902 RESID 90 (L): H 8.520 8.520 7.800 0.720 RESID 91 (L): N 120.670 120.670 120.975 -0.305 RESID 91 (L): CA 53.590 53.590 53.596 -0.006 RESID 91 (L): CB 46.330 46.330 45.475 0.855 RESID 91 (L): H 9.250 9.250 8.005 1.245 RESID 92 (G): N 108.770 108.770 109.624 -0.854 RESID 92 (G): CA 46.520 46.520 46.302 0.218 RESID 92 (G): H 8.480 8.480 8.601 -0.121 RESID 93 (A): N 126.760 126.760 120.699 6.061 RESID 93 (A): CA 49.890 49.890 51.368 -1.478 RESID 93 (A): CB 21.860 21.860 22.477 -0.617 RESID 93 (A): H 8.860 8.860 7.830 1.030 RESID 94 (G): N 107.510 107.510 106.729 0.781 RESID 94 (G): CA 42.760 42.760 44.393 -1.633 RESID 94 (G): H 8.880 8.880 8.172 0.708 RESID 95 (H): N 122.340 122.340 117.595 4.745 RESID 95 (H): CA 54.570 54.570 53.967 0.603 RESID 95 (H): CB 32.700 32.700 33.185 -0.485 RESID 95 (H): H 9.200 9.200 8.602 0.598 RESID 96 (G): N 112.170 112.170 105.738 6.432 RESID 96 (G): CA 43.150 43.150 44.725 -1.575 RESID 96 (G): H 8.620 8.620 8.283 0.337 RESID 97 (K): N 120.580 120.580 119.394 1.186 RESID 97 (K): CA 54.890 54.890 55.135 -0.245 RESID 97 (K): CB 35.560 35.560 36.889 -1.329 RESID 97 (K): H 9.010 9.010 8.437 0.573 RESID 98 (A): N 126.740 126.740 123.949 2.791 RESID 98 (A): CA 50.020 50.020 50.643 -0.623 RESID 98 (A): CB 22.380 22.380 22.377 0.003 RESID 98 (A): H 9.120 9.120 8.490 0.630 RESID 99 (K): N 122.360 122.360 120.491 1.869 RESID 99 (K): CA 55.090 55.090 55.365 -0.275 RESID 99 (K): CB 34.970 34.970 35.068 -0.098 RESID 99 (K): H 8.580 8.580 8.412 0.168 RESID 100 (F): N 121.170 121.170 121.343 -0.173 RESID 100 (F): CA 56.390 56.390 57.970 -1.580 RESID 100 (F): CB 42.110 42.110 40.418 1.692 RESID 100 (F): H 8.750 8.750 8.213 0.537 RESID 101 (S): N 117.280 117.280 116.310 0.970 RESID 101 (S): CA 57.070 57.070 57.693 -0.623 RESID 101 (S): CB 65.830 65.830 64.311 1.519 RESID 101 (S): H 8.990 8.990 8.174 0.816 RESID 102 (S): N 117.600 117.600 116.886 0.714 RESID 102 (S): CA 56.500 56.500 58.436 -1.936 RESID 102 (S): CB 67.540 67.540 63.376 4.165 RESID 102 (S): H 8.680 8.680 8.403 0.277 RESID 103 (I): N 114.980 114.980 120.241 -5.261 RESID 103 (I): CA 59.180 59.180 59.874 -0.694 RESID 103 (I): CB 40.550 40.550 40.295 0.254 RESID 103 (I): H 7.700 7.700 8.082 -0.382 RESID 104 (F): N 123.710 123.710 121.626 2.084 RESID 104 (F): CA 53.190 53.190 58.104 -4.914 RESID 104 (F): CB 43.900 43.900 39.476 4.424 RESID 104 (F): H 8.590 8.590 8.622 -0.032 RESID 105 (G): N 109.080 109.080 112.032 -2.952 RESID 105 (G): CA 45.420 45.420 44.399 1.021 RESID 105 (G): H 8.400 8.400 8.429 -0.029 RESID 106 (Q): N 119.680 119.680 120.197 -0.517 RESID 106 (Q): CA 53.720 53.720 55.695 -1.975 RESID 106 (Q): CB 30.100 30.100 29.774 0.326 RESID 106 (Q): H 8.530 8.530 8.377 0.153 RESID 107 (S): N 119.160 119.160 117.587 1.573 RESID 107 (S): CA 57.360 57.360 58.231 -0.871 RESID 107 (S): CB 66.050 66.050 64.081 1.969 RESID 107 (S): H 8.800 8.800 8.376 0.424 RESID 108 (E): N 125.360 125.360 121.627 3.733 RESID 108 (E): CA 58.910 58.910 55.129 3.781 RESID 108 (E): CB 40.880 40.880 31.271 9.609 RESID 108 (E): H 8.960 8.960 8.451 0.509 RESID 109 (S): N 118.890 118.890 116.839 2.051 RESID 109 (S): CA 56.710 56.710 57.354 -0.644 RESID 109 (S): CB 66.180 66.180 65.860 0.320 RESID 109 (S): H 9.080 9.080 8.350 0.730 RESID 110 (R): N 119.830 119.830 118.420 1.410 RESID 110 (R): CA 58.390 58.390 55.486 2.904 RESID 110 (R): CB 40.940 40.940 33.522 7.418 RESID 110 (R): H 8.850 8.850 8.547 0.303 RESID 111 (S): N 114.870 114.870 115.452 -0.582 RESID 111 (S): CA 57.290 57.290 57.087 0.203 RESID 111 (S): CB 66.110 66.110 66.809 -0.699 RESID 111 (S): H 8.740 8.740 8.444 0.296 RESID 112 (K): N 120.870 120.870 120.910 -0.040 RESID 112 (K): CA 55.150 55.150 55.609 -0.459 RESID 112 (K): CB 36.330 36.330 35.996 0.334 RESID 112 (K): H 8.520 8.520 8.541 -0.021 RESID 113 (T): N 121.390 121.390 117.853 3.537 RESID 113 (T): CA 61.250 61.250 61.955 -0.705 RESID 113 (T): CB 70.010 70.010 70.158 -0.148 RESID 113 (T): H 8.440 8.440 8.506 -0.066 RESID 114 (S): N 120.730 120.730 121.062 -0.332 RESID 114 (S): CA 56.190 56.190 57.500 -1.310 RESID 114 (S): CB 66.380 66.380 66.687 -0.307 RESID 114 (S): H 9.350 9.350 8.407 0.943 RESID 115 (L): N 121.540 121.540 122.400 -0.860 RESID 115 (L): CA 55.480 55.480 54.192 1.288 RESID 115 (L): CB 42.890 42.890 44.063 -1.173 RESID 115 (L): H 8.200 8.200 8.862 -0.662 RESID 116 (A): N 129.060 129.060 123.996 5.064 RESID 116 (A): CA 49.960 49.960 50.049 -0.089 RESID 116 (A): CB 20.310 20.310 22.529 -2.220 RESID 116 (A): H 8.600 8.600 8.768 -0.168 RESID 117 (Y): N 115.890 115.890 118.618 -2.728 RESID 117 (Y): CA 55.150 55.150 55.984 -0.834 RESID 117 (Y): CB 41.200 41.200 41.431 -0.231 RESID 117 (Y): H 8.450 8.450 7.803 0.647 RESID 118 (G): N 107.330 107.330 106.525 0.805 RESID 118 (G): CA 45.940 45.940 45.762 0.178 RESID 118 (G): H 9.340 9.340 8.065 1.275 RESID 119 (A): N 118.880 118.880 119.933 -1.053 RESID 119 (A): CA 51.320 51.320 50.720 0.600 RESID 119 (A): CB 22.120 22.120 22.361 -0.241 RESID 119 (A): H 8.770 8.770 7.030 1.740 RESID 120 (G): N 105.730 105.730 105.969 -0.239 RESID 120 (G): CA 45.650 45.650 44.557 1.093 RESID 120 (G): H 7.940 7.940 7.769 0.171 RESID 121 (L): N 115.480 115.480 114.513 0.967 RESID 121 (L): CA 52.980 52.980 53.399 -0.419 RESID 121 (L): CB 46.460 46.460 46.125 0.335 RESID 121 (L): H 9.010 9.010 8.575 0.435 RESID 122 (Q): N 112.530 112.530 119.569 -7.039 RESID 122 (Q): CA 54.780 54.780 55.061 -0.281 RESID 122 (Q): CB 31.400 31.400 33.328 -1.927 RESID 122 (Q): H 8.090 8.090 8.087 0.003 RESID 123 (F): N 126.050 126.050 124.139 1.911 RESID 123 (F): CA 54.180 54.180 55.839 -1.659 RESID 123 (F): CB 42.560 42.560 42.928 -0.368 RESID 123 (F): H 10.020 10.020 8.741 1.279 RESID 124 (N): N 121.910 121.910 120.489 1.421 RESID 124 (N): CA 50.940 50.940 50.289 0.650 RESID 124 (N): CB 40.360 40.360 38.798 1.562 RESID 124 (N): H 9.520 9.520 8.433 1.087 RESID 125 (P): CA 63.390 63.390 63.076 0.314 RESID 125 (P): CB 31.210 31.210 32.252 -1.042 RESID 126 (H): N 116.830 116.830 117.178 -0.348 RESID 126 (H): CA 54.110 54.110 56.054 -1.944 RESID 126 (H): CB 34.910 34.910 28.545 6.365 RESID 126 (H): H 7.630 7.630 8.362 -0.732 RESID 127 (P): CA 65.370 65.370 65.246 0.124 RESID 127 (P): CB 31.030 31.030 31.971 -0.941 RESID 128 (N): N 114.680 114.680 114.763 -0.083 RESID 128 (N): CA 53.990 53.990 55.419 -1.429 RESID 128 (N): CB 40.550 40.550 38.952 1.598 RESID 128 (N): H 10.460 10.460 8.451 2.009 RESID 129 (F): N 119.630 119.630 116.371 3.259 RESID 129 (F): CA 56.530 56.530 57.094 -0.565 RESID 129 (F): CB 44.310 44.310 42.912 1.398 RESID 129 (F): H 8.340 8.340 8.176 0.164 RESID 130 (V): N 123.000 123.000 120.670 2.330 RESID 130 (V): CA 60.340 60.340 61.287 -0.947 RESID 130 (V): CB 34.970 34.970 35.284 -0.314 RESID 130 (V): H 7.820 7.820 8.263 -0.443 RESID 131 (I): N 124.470 124.470 127.733 -3.263 RESID 131 (I): CA 60.210 60.210 60.574 -0.364 RESID 131 (I): CB 39.510 39.510 40.241 -0.731 RESID 131 (I): H 8.830 8.830 9.064 -0.234 RESID 132 (D): N 130.700 130.700 127.824 2.876 RESID 132 (D): CA 53.530 53.530 53.203 0.327 RESID 132 (D): CB 47.620 47.620 44.672 2.948 RESID 132 (D): H 9.040 9.040 8.698 0.342 RESID 133 (A): N 126.900 126.900 125.763 1.137 RESID 133 (A): CA 51.390 51.390 51.082 0.308 RESID 133 (A): CB 21.730 21.730 22.759 -1.029 RESID 133 (A): H 8.800 8.800 8.327 0.473 RESID 134 (S): N 113.760 113.760 118.022 -4.262 RESID 134 (S): CA 58.140 58.140 57.531 0.609 RESID 134 (S): CB 67.020 67.020 66.454 0.566 RESID 134 (S): H 9.160 9.160 8.737 0.423 RESID 135 (Y): N 118.500 118.500 116.028 2.472 RESID 135 (Y): CA 55.690 55.690 56.188 -0.498 RESID 135 (Y): CB 43.150 43.150 41.179 1.971 RESID 135 (Y): H 8.820 8.820 7.834 0.986 RESID 136 (E): N 126.290 126.290 116.763 9.527 RESID 136 (E): CA 53.530 53.530 54.725 -1.196 RESID 136 (E): CB 34.450 34.450 33.608 0.842 RESID 136 (E): H 8.380 8.380 8.099 0.281 RESID 137 (Y): N 123.630 123.630 118.315 5.315 RESID 137 (Y): CA 55.670 55.670 56.351 -0.681 RESID 137 (Y): CB 43.150 43.150 42.653 0.497 RESID 137 (Y): H 9.300 9.300 8.286 1.014 RESID 138 (S): N 118.300 118.300 115.952 2.348 RESID 138 (S): CA 58.270 58.270 56.539 1.731 RESID 138 (S): CB 67.090 67.090 65.256 1.834 RESID 138 (S): H 7.980 7.980 9.060 -1.080 RESID 139 (K): N 127.450 127.450 128.921 -1.471 RESID 139 (K): CA 55.160 55.160 55.921 -0.761 RESID 139 (K): CB 32.640 32.640 33.208 -0.568 RESID 139 (K): H 8.630 8.630 8.438 0.192 RESID 140 (L): N 129.650 129.650 126.897 2.753 RESID 140 (L): CA 52.500 52.500 53.764 -1.264 RESID 140 (L): CB 40.000 40.000 44.741 -4.741 RESID 140 (L): H 9.060 9.060 8.031 1.029 RESID 141 (D): N 121.470 121.470 123.316 -1.846 RESID 141 (D): CA 57.190 57.190 57.154 0.036 RESID 141 (D): CB 39.730 39.730 41.038 -1.308 RESID 141 (D): H 8.590 8.590 8.686 -0.096 RESID 142 (D): N 121.510 121.510 118.468 3.042 RESID 142 (D): CA 55.180 55.180 55.193 -0.013 RESID 142 (D): CB 41.090 41.090 41.260 -0.170 RESID 142 (D): H 8.430 8.430 8.350 0.080 RESID 143 (V): N 121.420 121.420 113.064 8.356 RESID 143 (V): CA 62.240 62.240 60.187 2.053 RESID 143 (V): CB 31.280 31.280 34.672 -3.392 RESID 143 (V): H 8.020 8.020 7.473 0.547 RESID 144 (K): N 127.950 127.950 122.294 5.656 RESID 144 (K): CA 55.440 55.440 55.816 -0.376 RESID 144 (K): CB 32.640 32.640 33.937 -1.297 RESID 144 (K): H 8.660 8.660 8.298 0.362 RESID 145 (V): N 124.120 124.120 123.657 0.463 RESID 145 (V): CA 55.910 55.910 60.435 -4.525 RESID 145 (V): CB 32.570 32.570 34.407 -1.837 RESID 145 (V): H 8.720 8.720 7.885 0.835 RESID 146 (G): N 116.240 116.240 113.754 2.486 RESID 146 (G): CA 44.080 44.080 44.003 0.077 RESID 146 (G): H 8.400 8.400 8.298 0.102 RESID 147 (T): N 124.620 124.620 115.648 8.972 RESID 147 (T): CA 61.450 61.450 59.744 1.706 RESID 147 (T): CB 70.260 70.260 71.685 -1.425 RESID 147 (T): H 9.080 9.080 8.329 0.751 RESID 148 (W): N 124.790 124.790 124.995 -0.205 RESID 148 (W): CA 54.770 54.770 56.102 -1.332 RESID 148 (W): CB 33.090 33.090 33.031 0.059 RESID 148 (W): H 8.510 8.510 9.176 -0.666 RESID 149 (M): N 118.880 118.880 121.136 -2.256 RESID 149 (M): CA 54.540 54.540 55.068 -0.528 RESID 149 (M): CB 34.640 34.640 35.059 -0.419 RESID 149 (M): H 9.150 9.150 9.131 0.019 RESID 150 (L): N 122.830 122.830 123.862 -1.032 RESID 150 (L): CA 54.100 54.100 53.480 0.620 RESID 150 (L): CB 45.800 45.800 44.999 0.801 RESID 150 (L): H 8.480 8.480 8.042 0.438 RESID 151 (G): N 112.730 112.730 109.388 3.342 RESID 151 (G): CA 45.940 45.940 46.126 -0.186 RESID 151 (G): H 9.820 9.820 8.194 1.626 RESID 152 (A): N 119.460 119.460 120.071 -0.611 RESID 152 (A): CA 49.760 49.760 50.769 -1.009 RESID 152 (A): CB 22.700 22.700 22.829 -0.129 RESID 152 (A): H 8.840 8.840 7.926 0.914 RESID 153 (G): N 104.360 104.360 107.034 -2.674 RESID 153 (G): CA 46.440 46.440 43.681 2.759 RESID 153 (G): H 8.540 8.540 8.010 0.530 RESID 154 (Y): N 120.680 120.680 116.384 4.296 RESID 154 (Y): CA 55.370 55.370 57.173 -1.803 RESID 154 (Y): CB 44.250 44.250 42.077 2.173 RESID 154 (Y): H 8.310 8.310 7.790 0.520 RESID 155 (R): N 127.050 127.050 121.006 6.044 RESID 155 (R): CA 53.480 53.480 54.700 -1.220 RESID 155 (R): CB 32.160 32.160 30.941 1.219 RESID 155 (R): H 7.640 7.640 8.912 -1.272 N HA C CA CB H RESID 3 (E): -2.957 ----- ----- -0.006 -0.190 -0.469 RESID 4 (S): 0.570 ----- ----- 0.004 -0.542 0.542 RESID 5 (S): 1.760 ----- ----- 0.163 0.399 0.735 RESID 6 (I): 2.838 ----- ----- -5.325 -7.692 1.206 RESID 7 (S): -0.108 ----- ----- -0.407 -0.801 0.546 RESID 8 (I): -7.594 ----- ----- -0.554 -1.293 0.209 RESID 9 (G): -2.480 ----- ----- 0.001 ----- 1.273 RESID 10 (Y): 2.378 ----- ----- -0.007 -0.101 0.901 RESID 11 (A): 0.910 ----- ----- -1.066 0.382 -1.066 RESID 12 (Q): -4.474 ----- ----- -0.128 0.164 -0.308 RESID 13 (S): 3.623 ----- ----- 0.655 -2.140 0.181 RESID 14 (R): -0.419 ----- ----- -0.264 -1.762 0.032 RESID 15 (V): -4.335 ----- ----- -0.666 -1.269 -0.281 RESID 16 (K): 0.374 ----- ----- -0.986 1.488 0.261 RESID 17 (E): -5.420 ----- ----- -0.640 0.755 -0.372 RESID 18 (D): 0.029 ----- ----- 2.913 -7.247 -0.211 RESID 19 (G): 4.778 ----- ----- -0.985 ----- 0.760 RESID 20 (Y): -5.629 ----- ----- 2.066 3.740 0.077 RESID 21 (K): 3.587 ----- ----- -0.449 -3.476 -0.678 RESID 22 (L): 1.338 ----- ----- 1.265 -1.798 0.365 RESID 23 (D): 0.063 ----- ----- -2.139 -3.568 -0.168 RESID 24 (K): 0.279 ----- ----- 1.514 -2.834 1.478 RESID 25 (N): 3.836 ----- ----- 4.622 3.452 0.268 RESID 26 (P): ----- ----- ----- 0.664 -2.053 ----- RESID 27 (R): 2.234 ----- ----- -0.262 1.242 0.329 RESID 28 (G): 4.968 ----- ----- 1.791 ----- 1.073 RESID 29 (F): 3.442 ----- ----- -1.639 0.793 0.398 RESID 30 (N): -4.157 ----- ----- -2.444 4.632 0.191 RESID 31 (L): 1.657 ----- ----- 0.475 0.796 -0.176 RESID 32 (K): -2.491 ----- ----- 1.046 -0.524 0.863 RESID 33 (Y): 1.276 ----- ----- -1.206 -0.322 0.228 RESID 34 (R): 9.027 ----- ----- -2.084 0.735 0.306 RESID 35 (Y): 3.284 ----- ----- -0.242 -0.495 0.696 RESID 39 (N): 10.006 ----- ----- 1.427 -0.113 -0.343 RESID 40 (D): -3.966 ----- ----- 1.980 1.889 0.503 RESID 41 (W): 5.232 ----- ----- -0.515 3.566 1.159 RESID 42 (G): 0.079 ----- ----- 1.765 ----- 0.514 RESID 43 (V): 1.527 ----- ----- -1.221 0.595 1.179 RESID 44 (I): 7.824 ----- ----- -0.331 0.942 1.073 RESID 45 (G): 2.304 ----- ----- -1.409 ----- 0.711 RESID 46 (S): -1.404 ----- ----- -0.799 -1.540 0.473 RESID 47 (F): 1.244 ----- ----- -1.497 0.557 -0.439 RESID 48 (A): 6.726 ----- ----- -0.816 -2.051 0.245 RESID 49 (Q): -2.406 ----- ----- -0.319 -1.567 -0.673 RESID 50 (T): 4.676 ----- ----- -0.544 -1.058 0.788 RESID 51 (R): -2.359 ----- ----- 0.390 -1.416 0.048 RESID 52 (R): -1.776 ----- ----- 0.919 -2.076 0.200 RESID 53 (G): -3.115 ----- ----- -0.023 ----- -0.653 RESID 54 (F): -4.019 ----- ----- -3.293 -8.513 -0.183 RESID 55 (E): -2.800 ----- ----- 0.466 0.469 0.238 RESID 56 (E): -2.786 ----- ----- -0.095 -0.038 0.156 RESID 57 (S): 3.834 ----- ----- -2.388 0.155 0.344 RESID 58 (V): 0.418 ----- ----- -4.465 -1.462 0.018 RESID 59 (D): -3.763 ----- ----- 1.111 1.382 0.763 RESID 60 (G): -3.656 ----- ----- 0.453 ----- 0.204 RESID 61 (F): -3.211 ----- ----- -0.560 0.723 -0.089 RESID 62 (K): -6.208 ----- ----- 2.225 -1.241 0.680 RESID 63 (L): 2.517 ----- ----- -1.458 0.144 0.358 RESID 64 (I): 4.572 ----- ----- -1.162 0.957 0.260 RESID 65 (D): -5.182 ----- ----- 1.982 -1.264 0.073 RESID 66 (G): -1.755 ----- ----- 0.201 ----- 0.337 RESID 67 (D): -0.627 ----- ----- 2.037 -10.980 0.193 RESID 68 (F): 7.819 ----- ----- -1.194 -0.977 -0.297 RESID 69 (K): 4.372 ----- ----- -0.332 0.466 0.218 RESID 70 (Y): 0.192 ----- ----- -0.941 -1.980 0.686 RESID 71 (Y): -1.971 ----- ----- -1.514 0.453 0.126 RESID 72 (S): -1.892 ----- ----- -1.274 -0.920 0.053 RESID 73 (V): -4.971 ----- ----- 0.583 -1.006 0.026 RESID 74 (T): -3.672 ----- ----- -0.758 1.046 1.084 RESID 75 (A): -2.693 ----- ----- -0.213 0.296 0.313 RESID 76 (G): -3.543 ----- ----- 1.086 ----- 0.751 RESID 77 (P): ----- ----- ----- -1.058 -0.972 ----- RESID 78 (V): -3.076 ----- ----- -1.913 -1.767 0.657 RESID 79 (F): 4.631 ----- ----- -1.308 -1.167 1.006 RESID 80 (R): 6.537 ----- ----- -1.365 -1.134 0.052 RESID 81 (I): 4.053 ----- ----- 0.567 -1.426 -0.882 RESID 82 (N): -4.342 ----- ----- 3.452 3.512 0.193 RESID 85 (V): -2.747 ----- ----- -0.007 -0.427 0.674 RESID 86 (S): -1.576 ----- ----- 0.437 -1.464 0.164 RESID 87 (L): 1.617 ----- ----- -0.673 0.424 0.890 RESID 88 (Y): -4.022 ----- ----- -0.805 1.543 0.662 RESID 89 (G): -2.756 ----- ----- -0.337 ----- -0.637 RESID 90 (L): -4.692 ----- ----- -0.275 2.902 0.720 RESID 91 (L): -0.305 ----- ----- -0.006 0.855 1.245 RESID 92 (G): -0.854 ----- ----- 0.218 ----- -0.121 RESID 93 (A): 6.061 ----- ----- -1.478 -0.617 1.030 RESID 94 (G): 0.781 ----- ----- -1.633 ----- 0.708 RESID 95 (H): 4.745 ----- ----- 0.603 -0.485 0.598 RESID 96 (G): 6.432 ----- ----- -1.575 ----- 0.337 RESID 97 (K): 1.186 ----- ----- -0.245 -1.329 0.573 RESID 98 (A): 2.791 ----- ----- -0.623 0.003 0.630 RESID 99 (K): 1.869 ----- ----- -0.275 -0.098 0.168 RESID 100 (F): -0.173 ----- ----- -1.580 1.692 0.537 RESID 101 (S): 0.970 ----- ----- -0.623 1.519 0.816 RESID 102 (S): 0.714 ----- ----- -1.936 4.165 0.277 RESID 103 (I): -5.261 ----- ----- -0.694 0.254 -0.382 RESID 104 (F): 2.084 ----- ----- -4.914 4.424 -0.032 RESID 105 (G): -2.952 ----- ----- 1.021 ----- -0.029 RESID 106 (Q): -0.517 ----- ----- -1.975 0.326 0.153 RESID 107 (S): 1.573 ----- ----- -0.871 1.969 0.424 RESID 108 (E): 3.733 ----- ----- 3.781 9.609 0.509 RESID 109 (S): 2.051 ----- ----- -0.644 0.320 0.730 RESID 110 (R): 1.410 ----- ----- 2.904 7.418 0.303 RESID 111 (S): -0.582 ----- ----- 0.203 -0.699 0.296 RESID 112 (K): -0.040 ----- ----- -0.459 0.334 -0.021 RESID 113 (T): 3.537 ----- ----- -0.705 -0.148 -0.066 RESID 114 (S): -0.332 ----- ----- -1.310 -0.307 0.943 RESID 115 (L): -0.860 ----- ----- 1.288 -1.173 -0.662 RESID 116 (A): 5.064 ----- ----- -0.089 -2.220 -0.168 RESID 117 (Y): -2.728 ----- ----- -0.834 -0.231 0.647 RESID 118 (G): 0.805 ----- ----- 0.178 ----- 1.275 RESID 119 (A): -1.053 ----- ----- 0.600 -0.241 1.740 RESID 120 (G): -0.239 ----- ----- 1.093 ----- 0.171 RESID 121 (L): 0.967 ----- ----- -0.419 0.335 0.435 RESID 122 (Q): -7.039 ----- ----- -0.281 -1.927 0.003 RESID 123 (F): 1.911 ----- ----- -1.659 -0.368 1.279 RESID 124 (N): 1.421 ----- ----- 0.650 1.562 1.087 RESID 125 (P): ----- ----- ----- 0.314 -1.042 ----- RESID 126 (H): -0.348 ----- ----- -1.944 6.365 -0.732 RESID 127 (P): ----- ----- ----- 0.124 -0.941 ----- RESID 128 (N): -0.083 ----- ----- -1.429 1.598 2.009 RESID 129 (F): 3.259 ----- ----- -0.565 1.398 0.164 RESID 130 (V): 2.330 ----- ----- -0.947 -0.314 -0.443 RESID 131 (I): -3.263 ----- ----- -0.364 -0.731 -0.234 RESID 132 (D): 2.876 ----- ----- 0.327 2.948 0.342 RESID 133 (A): 1.137 ----- ----- 0.308 -1.029 0.473 RESID 134 (S): -4.262 ----- ----- 0.609 0.566 0.423 RESID 135 (Y): 2.472 ----- ----- -0.498 1.971 0.986 RESID 136 (E): 9.527 ----- ----- -1.196 0.842 0.281 RESID 137 (Y): 5.315 ----- ----- -0.681 0.497 1.014 RESID 138 (S): 2.348 ----- ----- 1.731 1.834 -1.080 RESID 139 (K): -1.471 ----- ----- -0.761 -0.568 0.192 RESID 140 (L): 2.753 ----- ----- -1.264 -4.741 1.029 RESID 141 (D): -1.846 ----- ----- 0.036 -1.308 -0.096 RESID 142 (D): 3.042 ----- ----- -0.013 -0.170 0.080 RESID 143 (V): 8.356 ----- ----- 2.053 -3.392 0.547 RESID 144 (K): 5.656 ----- ----- -0.376 -1.297 0.362 RESID 145 (V): 0.463 ----- ----- -4.525 -1.837 0.835 RESID 146 (G): 2.486 ----- ----- 0.077 ----- 0.102 RESID 147 (T): 8.972 ----- ----- 1.706 -1.425 0.751 RESID 148 (W): -0.205 ----- ----- -1.332 0.059 -0.666 RESID 149 (M): -2.256 ----- ----- -0.528 -0.419 0.019 RESID 150 (L): -1.032 ----- ----- 0.620 0.801 0.438 RESID 151 (G): 3.342 ----- ----- -0.186 ----- 1.626 RESID 152 (A): -0.611 ----- ----- -1.009 -0.129 0.914 RESID 153 (G): -2.674 ----- ----- 2.759 ----- 0.530 RESID 154 (Y): 4.296 ----- ----- -1.803 2.173 0.520 RESID 155 (R): 6.044 ----- ----- -1.220 1.219 -1.272 DATA CS_STAT_INFO N RMS: 3.701 ppm Count: 145 Average Difference: -0.606 +/- 3.664 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 149 Average Difference: 0.272 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 2.527 ppm Count: 129 Average Difference: 0.126 +/- 2.534 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 145 Average Difference: -0.336 +/- 0.571 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 108.799 3.481 RESID 2 (G): CA 44.830 44.830 44.662 0.168 RESID 2 (G): H 8.460 8.460 8.315 0.145 RESID 3 (E): N 118.460 118.460 122.024 -3.564 RESID 3 (E): CA 56.840 56.840 57.336 -0.496 RESID 3 (E): CB 29.980 29.980 30.797 -0.817 RESID 3 (E): H 7.630 7.630 8.181 -0.551 RESID 4 (S): N 119.000 119.000 118.566 0.434 RESID 4 (S): CA 57.280 57.280 57.358 -0.078 RESID 4 (S): CB 65.860 65.860 66.192 -0.332 RESID 4 (S): H 8.820 8.820 8.674 0.146 RESID 5 (S): N 118.300 118.300 116.638 1.662 RESID 5 (S): CA 57.560 57.560 56.925 0.635 RESID 5 (S): CB 65.480 65.480 66.553 -1.073 RESID 5 (S): H 8.700 8.700 8.429 0.271 RESID 6 (I): N 123.240 123.240 121.051 2.189 RESID 6 (I): CA 54.110 54.110 60.100 -5.990 RESID 6 (I): CB 33.870 33.870 42.122 -8.252 RESID 6 (I): H 9.080 9.080 7.539 1.541 RESID 7 (S): N 116.100 116.100 120.590 -4.490 RESID 7 (S): CA 57.130 57.130 57.203 -0.073 RESID 7 (S): CB 65.710 65.710 66.677 -0.966 RESID 7 (S): H 8.570 8.570 8.233 0.337 RESID 8 (I): N 114.140 114.140 120.512 -6.372 RESID 8 (I): CA 58.460 58.460 59.321 -0.861 RESID 8 (I): CB 40.880 40.880 42.175 -1.294 RESID 8 (I): H 8.300 8.300 8.641 -0.341 RESID 9 (G): N 109.200 109.200 111.677 -2.477 RESID 9 (G): CA 45.550 45.550 45.285 0.265 RESID 9 (G): H 9.060 9.060 7.889 1.171 RESID 10 (Y): N 121.410 121.410 119.267 2.143 RESID 10 (Y): CA 56.970 56.970 57.286 -0.316 RESID 10 (Y): CB 41.520 41.520 41.090 0.430 RESID 10 (Y): H 8.870 8.870 8.392 0.478 RESID 11 (A): N 125.250 125.250 125.518 -0.268 RESID 11 (A): CA 48.740 48.740 50.261 -1.521 RESID 11 (A): CB 21.610 21.610 21.252 0.358 RESID 11 (A): H 7.210 7.210 8.322 -1.112 RESID 12 (Q): N 119.180 119.180 122.780 -3.600 RESID 12 (Q): CA 54.690 54.690 54.754 -0.064 RESID 12 (Q): CB 32.000 32.000 33.463 -1.463 RESID 12 (Q): H 8.330 8.330 8.170 0.160 RESID 13 (S): N 122.790 122.790 118.971 3.819 RESID 13 (S): CA 57.780 57.780 56.789 0.991 RESID 13 (S): CB 64.540 64.540 64.487 0.053 RESID 13 (S): H 8.610 8.610 8.726 -0.116 RESID 14 (R): N 121.140 121.140 127.932 -6.792 RESID 14 (R): CA 54.960 54.960 55.450 -0.490 RESID 14 (R): CB 32.370 32.370 32.388 -0.018 RESID 14 (R): H 8.520 8.520 8.492 0.028 RESID 15 (V): N 115.890 115.890 122.509 -6.619 RESID 15 (V): CA 60.970 60.970 61.407 -0.437 RESID 15 (V): CB 34.320 34.320 35.306 -0.987 RESID 15 (V): H 8.440 8.440 7.910 0.530 RESID 16 (K): N 126.010 126.010 125.622 0.388 RESID 16 (K): CA 55.120 55.120 56.225 -1.105 RESID 16 (K): CB 34.350 34.350 33.002 1.348 RESID 16 (K): H 8.850 8.850 8.686 0.164 RESID 17 (E): N 119.140 119.140 123.197 -4.057 RESID 17 (E): CA 54.460 54.460 54.779 -0.319 RESID 17 (E): CB 33.430 33.430 33.175 0.255 RESID 17 (E): H 8.030 8.030 8.484 -0.454 RESID 18 (D): N 120.280 120.280 119.969 0.311 RESID 18 (D): CA 56.500 56.500 54.804 1.696 RESID 18 (D): CB 33.780 33.780 41.493 -7.713 RESID 18 (D): H 8.120 8.120 8.514 -0.394 RESID 19 (G): N 118.750 118.750 110.437 8.313 RESID 19 (G): CA 44.130 44.130 44.643 -0.513 RESID 19 (G): H 8.430 8.430 8.324 0.106 RESID 20 (Y): N 117.080 117.080 124.612 -7.532 RESID 20 (Y): CA 60.940 60.940 57.755 3.185 RESID 20 (Y): CB 42.010 42.010 37.872 4.138 RESID 20 (Y): H 8.610 8.610 8.661 -0.051 RESID 21 (K): N 127.240 127.240 122.771 4.469 RESID 21 (K): CA 56.760 56.760 56.491 0.269 RESID 21 (K): CB 29.100 29.100 32.498 -3.398 RESID 21 (K): H 7.970 7.970 8.482 -0.512 RESID 22 (L): N 122.270 122.270 120.315 1.955 RESID 22 (L): CA 59.170 59.170 56.775 2.395 RESID 22 (L): CB 40.030 40.030 41.667 -1.637 RESID 22 (L): H 8.370 8.370 7.828 0.542 RESID 23 (D): N 114.790 114.790 115.494 -0.704 RESID 23 (D): CA 51.840 51.840 53.791 -1.951 RESID 23 (D): CB 37.730 37.730 41.197 -3.467 RESID 23 (D): H 8.210 8.210 8.141 0.069 RESID 24 (K): N 115.470 115.470 115.439 0.031 RESID 24 (K): CA 58.860 58.860 57.634 1.226 RESID 24 (K): CB 28.330 28.330 31.214 -2.884 RESID 24 (K): H 9.230 9.230 7.699 1.531 RESID 25 (N): N 121.610 121.610 115.498 6.112 RESID 25 (N): CA 54.430 54.430 50.138 4.293 RESID 25 (N): CB 42.500 42.500 39.238 3.262 RESID 25 (N): H 8.150 8.150 8.064 0.086 RESID 26 (P): CA 63.340 63.340 62.550 0.790 RESID 26 (P): CB 30.940 30.940 33.265 -2.325 RESID 27 (R): N 120.730 120.730 117.814 2.916 RESID 27 (R): CA 54.340 54.340 55.384 -1.044 RESID 27 (R): CB 33.500 33.500 32.573 0.927 RESID 27 (R): H 8.290 8.290 7.941 0.349 RESID 28 (G): N 112.000 112.000 109.758 2.242 RESID 28 (G): CA 46.940 46.940 44.973 1.967 RESID 28 (G): H 8.810 8.810 7.761 1.049 RESID 29 (F): N 121.230 121.230 116.746 4.484 RESID 29 (F): CA 55.230 55.230 56.934 -1.704 RESID 29 (F): CB 43.700 43.700 43.612 0.088 RESID 29 (F): H 8.470 8.470 8.280 0.190 RESID 30 (N): N 117.250 117.250 120.215 -2.965 RESID 30 (N): CA 50.220 50.220 52.593 -2.373 RESID 30 (N): CB 45.810 45.810 41.653 4.157 RESID 30 (N): H 8.630 8.630 8.484 0.146 RESID 31 (L): N 128.180 128.180 127.917 0.263 RESID 31 (L): CA 53.930 53.930 53.893 0.037 RESID 31 (L): CB 45.810 45.810 45.309 0.501 RESID 31 (L): H 9.080 9.080 8.417 0.663 RESID 32 (K): N 119.980 119.980 126.489 -6.509 RESID 32 (K): CA 55.730 55.730 54.710 1.020 RESID 32 (K): CB 36.070 36.070 35.532 0.538 RESID 32 (K): H 8.780 8.780 8.136 0.644 RESID 33 (Y): N 121.500 121.500 124.673 -3.173 RESID 33 (Y): CA 55.830 55.830 56.877 -1.048 RESID 33 (Y): CB 42.110 42.110 42.445 -0.335 RESID 33 (Y): H 8.640 8.640 8.295 0.345 RESID 34 (R): N 128.980 128.980 129.048 -0.068 RESID 34 (R): CA 52.690 52.690 54.171 -1.481 RESID 34 (R): CB 34.320 34.320 34.179 0.141 RESID 34 (R): H 8.830 8.830 7.744 1.086 RESID 35 (Y): N 124.820 124.820 128.157 -3.337 RESID 35 (Y): CA 56.640 56.640 56.552 0.088 RESID 35 (Y): CB 41.980 41.980 42.052 -0.072 RESID 35 (Y): H 8.840 8.840 8.099 0.741 RESID 39 (N): N 127.690 127.690 120.966 6.724 RESID 39 (N): CA 54.850 54.850 54.341 0.509 RESID 39 (N): CB 38.290 38.290 37.898 0.392 RESID 39 (N): H 7.990 7.990 8.781 -0.791 RESID 40 (D): N 115.200 115.200 117.018 -1.818 RESID 40 (D): CA 55.210 55.210 52.774 2.436 RESID 40 (D): CB 44.010 44.010 41.933 2.077 RESID 40 (D): H 8.370 8.370 7.683 0.687 RESID 41 (W): N 124.210 124.210 120.750 3.460 RESID 41 (W): CA 55.840 55.840 56.057 -0.217 RESID 41 (W): CB 33.540 33.540 29.874 3.666 RESID 41 (W): H 9.130 9.130 7.735 1.395 RESID 42 (G): N 107.800 107.800 109.072 -1.272 RESID 42 (G): CA 45.870 45.870 43.864 2.006 RESID 42 (G): H 8.610 8.610 7.923 0.687 RESID 43 (V): N 116.260 116.260 118.478 -2.218 RESID 43 (V): CA 58.980 58.980 61.331 -2.351 RESID 43 (V): CB 35.430 35.430 35.236 0.194 RESID 43 (V): H 8.880 8.880 7.781 1.099 RESID 44 (I): N 124.720 124.720 125.756 -1.036 RESID 44 (I): CA 58.390 58.390 58.623 -0.233 RESID 44 (I): CB 42.890 42.890 42.076 0.814 RESID 44 (I): H 9.110 9.110 8.098 1.012 RESID 45 (G): N 110.610 110.610 114.234 -3.624 RESID 45 (G): CA 43.150 43.150 43.863 -0.713 RESID 45 (G): H 8.910 8.910 8.234 0.676 RESID 46 (S): N 116.210 116.210 118.781 -2.571 RESID 46 (S): CA 56.250 56.250 57.292 -1.042 RESID 46 (S): CB 63.720 63.720 66.231 -2.510 RESID 46 (S): H 9.250 9.250 8.466 0.784 RESID 47 (F): N 126.400 126.400 123.573 2.827 RESID 47 (F): CA 55.090 55.090 56.339 -1.248 RESID 47 (F): CB 42.560 42.560 42.844 -0.284 RESID 47 (F): H 8.940 8.940 8.402 0.538 RESID 48 (A): N 131.930 131.930 123.673 8.257 RESID 48 (A): CA 50.350 50.350 50.711 -0.361 RESID 48 (A): CB 21.280 21.280 23.208 -1.928 RESID 48 (A): H 8.790 8.790 8.484 0.306 RESID 49 (Q): N 116.070 116.070 118.824 -2.754 RESID 49 (Q): CA 54.110 54.110 54.316 -0.206 RESID 49 (Q): CB 31.140 31.140 33.298 -2.158 RESID 49 (Q): H 7.720 7.720 8.393 -0.673 RESID 50 (T): N 115.990 115.990 115.127 0.863 RESID 50 (T): CA 59.270 59.270 61.148 -1.878 RESID 50 (T): CB 70.980 70.980 71.190 -0.210 RESID 50 (T): H 9.470 9.470 8.170 1.300 RESID 51 (R): N 117.600 117.600 120.500 -2.900 RESID 51 (R): CA 55.350 55.350 54.078 1.272 RESID 51 (R): CB 33.610 33.610 32.934 0.676 RESID 51 (R): H 8.600 8.600 8.000 0.600 RESID 52 (R): N 121.400 121.400 121.715 -0.315 RESID 52 (R): CA 56.910 56.910 55.516 1.394 RESID 52 (R): CB 29.370 29.370 29.900 -0.530 RESID 52 (R): H 8.380 8.380 8.423 -0.043 RESID 53 (G): N 111.040 111.040 115.647 -4.607 RESID 53 (G): CA 45.190 45.190 46.662 -1.472 RESID 53 (G): H 8.330 8.330 8.862 -0.532 RESID 54 (F): N 119.210 119.210 119.715 -0.505 RESID 54 (F): CA 55.670 55.670 57.141 -1.471 RESID 54 (F): CB 29.220 29.220 41.451 -12.231 RESID 54 (F): H 7.720 7.720 7.753 -0.033 RESID 55 (E): N 123.470 123.470 121.231 2.239 RESID 55 (E): CA 55.580 55.580 56.523 -0.943 RESID 55 (E): CB 32.920 32.920 30.448 2.472 RESID 55 (E): H 8.400 8.400 8.641 -0.241 RESID 56 (E): N 121.950 121.950 120.535 1.415 RESID 56 (E): CA 56.690 56.690 57.423 -0.733 RESID 56 (E): CB 29.450 29.450 29.228 0.222 RESID 56 (E): H 8.500 8.500 8.694 -0.194 RESID 57 (S): N 123.330 123.330 119.733 3.597 RESID 57 (S): CA 55.090 55.090 57.858 -2.768 RESID 57 (S): CB 64.890 64.890 65.003 -0.113 RESID 57 (S): H 8.640 8.640 8.259 0.381 RESID 58 (V): N 122.060 122.060 119.417 2.643 RESID 58 (V): CA 57.660 57.660 60.799 -3.139 RESID 58 (V): CB 31.640 31.640 34.647 -3.007 RESID 58 (V): H 8.480 8.480 8.158 0.322 RESID 59 (D): N 123.390 123.390 123.938 -0.548 RESID 59 (D): CA 54.960 54.960 54.222 0.738 RESID 59 (D): CB 42.840 42.840 41.518 1.322 RESID 59 (D): H 9.360 9.360 8.703 0.657 RESID 60 (G): N 105.230 105.230 107.972 -2.742 RESID 60 (G): CA 45.130 45.130 45.176 -0.046 RESID 60 (G): H 8.210 8.210 7.504 0.706 RESID 61 (F): N 121.440 121.440 122.796 -1.356 RESID 61 (F): CA 57.330 57.330 58.134 -0.804 RESID 61 (F): CB 39.420 39.420 38.716 0.704 RESID 61 (F): H 8.330 8.330 8.531 -0.201 RESID 62 (K): N 119.870 119.870 126.535 -6.665 RESID 62 (K): CA 56.340 56.340 54.361 1.979 RESID 62 (K): CB 33.850 33.850 35.538 -1.688 RESID 62 (K): H 8.480 8.480 8.431 0.049 RESID 63 (L): N 125.160 125.160 122.441 2.719 RESID 63 (L): CA 56.220 56.220 57.469 -1.249 RESID 63 (L): CB 41.520 41.520 41.345 0.175 RESID 63 (L): H 8.910 8.910 8.666 0.244 RESID 64 (I): N 119.660 119.660 120.227 -0.567 RESID 64 (I): CA 62.420 62.420 64.490 -2.070 RESID 64 (I): CB 37.700 37.700 36.708 0.992 RESID 64 (I): H 8.210 8.210 7.888 0.322 RESID 65 (D): N 117.080 117.080 118.252 -1.172 RESID 65 (D): CA 57.420 57.420 55.670 1.750 RESID 65 (D): CB 38.350 38.350 38.944 -0.594 RESID 65 (D): H 7.710 7.710 8.510 -0.800 RESID 66 (G): N 106.440 106.440 107.147 -0.707 RESID 66 (G): CA 45.170 45.170 45.326 -0.156 RESID 66 (G): H 7.920 7.920 7.483 0.437 RESID 67 (D): N 118.490 118.490 119.922 -1.432 RESID 67 (D): CA 57.340 57.340 55.885 1.455 RESID 67 (D): CB 29.870 29.870 40.968 -11.098 RESID 67 (D): H 7.820 7.820 7.947 -0.127 RESID 68 (F): N 125.320 125.320 112.841 12.479 RESID 68 (F): CA 56.090 56.090 56.041 0.049 RESID 68 (F): CB 41.940 41.940 42.275 -0.335 RESID 68 (F): H 8.310 8.310 7.872 0.438 RESID 69 (K): N 124.770 124.770 119.435 5.335 RESID 69 (K): CA 54.880 54.880 54.921 -0.041 RESID 69 (K): CB 36.920 36.920 35.908 1.012 RESID 69 (K): H 8.730 8.730 8.370 0.360 RESID 70 (Y): N 123.740 123.740 124.558 -0.818 RESID 70 (Y): CA 55.540 55.540 56.582 -1.042 RESID 70 (Y): CB 40.150 40.150 41.825 -1.675 RESID 70 (Y): H 8.680 8.680 7.918 0.762 RESID 71 (Y): N 123.920 123.920 126.019 -2.099 RESID 71 (Y): CA 54.500 54.500 55.690 -1.190 RESID 71 (Y): CB 42.420 42.420 42.746 -0.326 RESID 71 (Y): H 8.620 8.620 8.957 -0.337 RESID 72 (S): N 113.820 113.820 116.093 -2.273 RESID 72 (S): CA 56.320 56.320 57.234 -0.914 RESID 72 (S): CB 65.790 65.790 65.449 0.341 RESID 72 (S): H 8.800 8.800 8.459 0.341 RESID 73 (V): N 119.260 119.260 127.223 -7.963 RESID 73 (V): CA 60.730 60.730 61.262 -0.532 RESID 73 (V): CB 33.870 33.870 34.842 -0.972 RESID 73 (V): H 8.170 8.170 8.118 0.052 RESID 74 (T): N 115.360 115.360 121.694 -6.334 RESID 74 (T): CA 59.040 59.040 60.650 -1.610 RESID 74 (T): CB 73.250 73.250 71.295 1.955 RESID 74 (T): H 9.200 9.200 8.006 1.194 RESID 75 (A): N 119.330 119.330 127.157 -7.827 RESID 75 (A): CA 51.390 51.390 50.952 0.438 RESID 75 (A): CB 22.380 22.380 22.639 -0.259 RESID 75 (A): H 9.130 9.130 8.800 0.330 RESID 76 (G): N 103.130 103.130 106.391 -3.261 RESID 76 (G): CA 45.900 45.900 44.638 1.262 RESID 76 (G): H 8.760 8.760 8.089 0.671 RESID 77 (P): CA 61.250 61.250 62.469 -1.219 RESID 77 (P): CB 32.590 32.590 32.921 -0.331 RESID 78 (V): N 115.250 115.250 118.790 -3.540 RESID 78 (V): CA 58.430 58.430 61.431 -3.001 RESID 78 (V): CB 32.700 32.700 34.202 -1.502 RESID 78 (V): H 8.240 8.240 8.173 0.067 RESID 79 (F): N 130.610 130.610 125.519 5.091 RESID 79 (F): CA 55.090 55.090 56.469 -1.379 RESID 79 (F): CB 41.590 41.590 42.551 -0.961 RESID 79 (F): H 9.540 9.540 8.564 0.976 RESID 80 (R): N 130.350 130.350 123.721 6.629 RESID 80 (R): CA 55.490 55.490 56.913 -1.423 RESID 80 (R): CB 29.520 29.520 30.972 -1.452 RESID 80 (R): H 8.810 8.810 8.815 -0.005 RESID 81 (I): N 127.480 127.480 124.772 2.708 RESID 81 (I): CA 62.850 62.850 61.787 1.063 RESID 81 (I): CB 37.650 37.650 38.795 -1.145 RESID 81 (I): H 8.260 8.260 9.107 -0.847 RESID 82 (N): N 113.110 113.110 116.678 -3.568 RESID 82 (N): CA 55.630 55.630 52.891 2.739 RESID 82 (N): CB 43.210 43.210 39.965 3.245 RESID 82 (N): H 7.970 7.970 7.911 0.059 RESID 85 (V): N 118.090 118.090 118.935 -0.845 RESID 85 (V): CA 61.120 61.120 61.316 -0.196 RESID 85 (V): CB 34.910 34.910 35.238 -0.328 RESID 85 (V): H 7.840 7.840 7.689 0.151 RESID 86 (S): N 119.050 119.050 121.878 -2.828 RESID 86 (S): CA 57.100 57.100 56.820 0.280 RESID 86 (S): CB 65.400 65.400 65.433 -0.033 RESID 86 (S): H 8.240 8.240 8.143 0.097 RESID 87 (L): N 124.640 124.640 126.102 -1.462 RESID 87 (L): CA 53.750 53.750 53.787 -0.037 RESID 87 (L): CB 46.320 46.320 44.396 1.924 RESID 87 (L): H 9.130 9.130 8.203 0.927 RESID 88 (Y): N 118.740 118.740 118.985 -0.245 RESID 88 (Y): CA 55.080 55.080 56.120 -1.040 RESID 88 (Y): CB 42.630 42.630 41.102 1.528 RESID 88 (Y): H 8.740 8.740 7.891 0.849 RESID 89 (G): N 103.920 103.920 107.096 -3.176 RESID 89 (G): CA 43.250 43.250 43.506 -0.256 RESID 89 (G): H 7.720 7.720 8.385 -0.665 RESID 90 (L): N 117.530 117.530 122.535 -5.005 RESID 90 (L): CA 53.200 53.200 53.970 -0.770 RESID 90 (L): CB 45.810 45.810 44.609 1.201 RESID 90 (L): H 8.520 8.520 8.640 -0.120 RESID 91 (L): N 120.670 120.670 121.533 -0.863 RESID 91 (L): CA 53.590 53.590 53.531 0.059 RESID 91 (L): CB 46.330 46.330 45.350 0.980 RESID 91 (L): H 9.250 9.250 7.969 1.281 RESID 92 (G): N 108.770 108.770 109.754 -0.984 RESID 92 (G): CA 46.520 46.520 46.269 0.251 RESID 92 (G): H 8.480 8.480 8.530 -0.050 RESID 93 (A): N 126.760 126.760 120.796 5.964 RESID 93 (A): CA 49.890 49.890 50.900 -1.010 RESID 93 (A): CB 21.860 21.860 22.654 -0.794 RESID 93 (A): H 8.860 8.860 8.009 0.851 RESID 94 (G): N 107.510 107.510 106.374 1.136 RESID 94 (G): CA 42.760 42.760 43.940 -1.180 RESID 94 (G): H 8.880 8.880 7.811 1.069 RESID 95 (H): N 122.340 122.340 120.439 1.901 RESID 95 (H): CA 54.570 54.570 54.480 0.090 RESID 95 (H): CB 32.700 32.700 34.295 -1.595 RESID 95 (H): H 9.200 9.200 8.880 0.320 RESID 96 (G): N 112.170 112.170 107.585 4.585 RESID 96 (G): CA 43.150 43.150 44.892 -1.742 RESID 96 (G): H 8.620 8.620 8.272 0.348 RESID 97 (K): N 120.580 120.580 118.727 1.853 RESID 97 (K): CA 54.890 54.890 54.865 0.025 RESID 97 (K): CB 35.560 35.560 36.932 -1.372 RESID 97 (K): H 9.010 9.010 8.536 0.474 RESID 98 (A): N 126.740 126.740 123.335 3.405 RESID 98 (A): CA 50.020 50.020 50.757 -0.737 RESID 98 (A): CB 22.380 22.380 21.519 0.861 RESID 98 (A): H 9.120 9.120 8.352 0.768 RESID 99 (K): N 122.360 122.360 125.599 -3.239 RESID 99 (K): CA 55.090 55.090 55.563 -0.473 RESID 99 (K): CB 34.970 34.970 35.509 -0.539 RESID 99 (K): H 8.580 8.580 8.767 -0.187 RESID 100 (F): N 121.170 121.170 124.955 -3.785 RESID 100 (F): CA 56.390 56.390 55.744 0.646 RESID 100 (F): CB 42.110 42.110 39.469 2.641 RESID 100 (F): H 8.750 8.750 8.535 0.215 RESID 101 (S): N 117.280 117.280 115.002 2.278 RESID 101 (S): CA 57.070 57.070 57.151 -0.081 RESID 101 (S): CB 65.830 65.830 64.895 0.935 RESID 101 (S): H 8.990 8.990 8.173 0.817 RESID 102 (S): N 117.600 117.600 117.189 0.411 RESID 102 (S): CA 56.500 56.500 58.438 -1.938 RESID 102 (S): CB 67.540 67.540 63.352 4.189 RESID 102 (S): H 8.680 8.680 8.279 0.401 RESID 103 (I): N 114.980 114.980 121.578 -6.598 RESID 103 (I): CA 59.180 59.180 59.658 -0.478 RESID 103 (I): CB 40.550 40.550 40.322 0.228 RESID 103 (I): H 7.700 7.700 8.359 -0.659 RESID 104 (F): N 123.710 123.710 122.115 1.595 RESID 104 (F): CA 53.190 53.190 57.736 -4.546 RESID 104 (F): CB 43.900 43.900 39.608 4.292 RESID 104 (F): H 8.590 8.590 8.508 0.082 RESID 105 (G): N 109.080 109.080 113.121 -4.041 RESID 105 (G): CA 45.420 45.420 44.116 1.304 RESID 105 (G): H 8.400 8.400 7.745 0.655 RESID 106 (Q): N 119.680 119.680 120.635 -0.955 RESID 106 (Q): CA 53.720 53.720 55.613 -1.893 RESID 106 (Q): CB 30.100 30.100 29.639 0.461 RESID 106 (Q): H 8.530 8.530 8.256 0.274 RESID 107 (S): N 119.160 119.160 118.009 1.151 RESID 107 (S): CA 57.360 57.360 57.096 0.264 RESID 107 (S): CB 66.050 66.050 63.416 2.634 RESID 107 (S): H 8.800 8.800 8.208 0.592 RESID 108 (E): N 125.360 125.360 119.672 5.688 RESID 108 (E): CA 58.910 58.910 55.726 3.184 RESID 108 (E): CB 40.880 40.880 31.892 8.988 RESID 108 (E): H 8.960 8.960 7.983 0.977 RESID 109 (S): N 118.890 118.890 118.552 0.338 RESID 109 (S): CA 56.710 56.710 57.499 -0.789 RESID 109 (S): CB 66.180 66.180 64.566 1.614 RESID 109 (S): H 9.080 9.080 8.468 0.612 RESID 110 (R): N 119.830 119.830 125.384 -5.554 RESID 110 (R): CA 58.390 58.390 55.043 3.347 RESID 110 (R): CB 40.940 40.940 34.688 6.252 RESID 110 (R): H 8.850 8.850 8.321 0.529 RESID 111 (S): N 114.870 114.870 116.109 -1.239 RESID 111 (S): CA 57.290 57.290 57.310 -0.020 RESID 111 (S): CB 66.110 66.110 66.490 -0.380 RESID 111 (S): H 8.740 8.740 8.412 0.328 RESID 112 (K): N 120.870 120.870 121.177 -0.307 RESID 112 (K): CA 55.150 55.150 55.160 -0.010 RESID 112 (K): CB 36.330 36.330 36.075 0.256 RESID 112 (K): H 8.520 8.520 8.557 -0.037 RESID 113 (T): N 121.390 121.390 116.583 4.807 RESID 113 (T): CA 61.250 61.250 61.506 -0.256 RESID 113 (T): CB 70.010 70.010 70.349 -0.339 RESID 113 (T): H 8.440 8.440 8.470 -0.030 RESID 114 (S): N 120.730 120.730 119.915 0.815 RESID 114 (S): CA 56.190 56.190 57.392 -1.202 RESID 114 (S): CB 66.380 66.380 65.502 0.878 RESID 114 (S): H 9.350 9.350 8.046 1.304 RESID 115 (L): N 121.540 121.540 122.133 -0.593 RESID 115 (L): CA 55.480 55.480 54.564 0.916 RESID 115 (L): CB 42.890 42.890 45.344 -2.454 RESID 115 (L): H 8.200 8.200 8.757 -0.557 RESID 116 (A): N 129.060 129.060 124.924 4.136 RESID 116 (A): CA 49.960 49.960 50.130 -0.170 RESID 116 (A): CB 20.310 20.310 22.043 -1.733 RESID 116 (A): H 8.600 8.600 8.789 -0.189 RESID 117 (Y): N 115.890 115.890 118.872 -2.982 RESID 117 (Y): CA 55.150 55.150 55.936 -0.786 RESID 117 (Y): CB 41.200 41.200 41.469 -0.269 RESID 117 (Y): H 8.450 8.450 7.779 0.671 RESID 118 (G): N 107.330 107.330 106.821 0.509 RESID 118 (G): CA 45.940 45.940 46.062 -0.122 RESID 118 (G): H 9.340 9.340 8.179 1.161 RESID 119 (A): N 118.880 118.880 120.881 -2.001 RESID 119 (A): CA 51.320 51.320 50.948 0.372 RESID 119 (A): CB 22.120 22.120 22.635 -0.515 RESID 119 (A): H 8.770 8.770 7.873 0.897 RESID 120 (G): N 105.730 105.730 106.382 -0.652 RESID 120 (G): CA 45.650 45.650 43.851 1.799 RESID 120 (G): H 7.940 7.940 7.676 0.264 RESID 121 (L): N 115.480 115.480 120.149 -4.669 RESID 121 (L): CA 52.980 52.980 53.964 -0.984 RESID 121 (L): CB 46.460 46.460 46.325 0.135 RESID 121 (L): H 9.010 9.010 8.041 0.969 RESID 122 (Q): N 112.530 112.530 121.149 -8.619 RESID 122 (Q): CA 54.780 54.780 54.240 0.540 RESID 122 (Q): CB 31.400 31.400 32.528 -1.128 RESID 122 (Q): H 8.090 8.090 8.058 0.032 RESID 123 (F): N 126.050 126.050 124.293 1.757 RESID 123 (F): CA 54.180 54.180 56.600 -2.420 RESID 123 (F): CB 42.560 42.560 42.406 0.155 RESID 123 (F): H 10.020 10.020 8.591 1.429 RESID 124 (N): N 121.910 121.910 121.644 0.266 RESID 124 (N): CA 50.940 50.940 49.744 1.196 RESID 124 (N): CB 40.360 40.360 39.510 0.850 RESID 124 (N): H 9.520 9.520 8.387 1.133 RESID 125 (P): CA 63.390 63.390 62.780 0.610 RESID 125 (P): CB 31.210 31.210 32.672 -1.462 RESID 126 (H): N 116.830 116.830 119.463 -2.633 RESID 126 (H): CA 54.110 54.110 59.059 -4.949 RESID 126 (H): CB 34.910 34.910 28.817 6.093 RESID 126 (H): H 7.630 7.630 8.778 -1.148 RESID 127 (P): CA 65.370 65.370 63.206 2.164 RESID 127 (P): CB 31.030 31.030 32.266 -1.236 RESID 128 (N): N 114.680 114.680 115.758 -1.078 RESID 128 (N): CA 53.990 53.990 53.012 0.978 RESID 128 (N): CB 40.550 40.550 38.232 2.318 RESID 128 (N): H 10.460 10.460 8.357 2.103 RESID 129 (F): N 119.630 119.630 117.978 1.652 RESID 129 (F): CA 56.530 56.530 56.750 -0.220 RESID 129 (F): CB 44.310 44.310 42.326 1.984 RESID 129 (F): H 8.340 8.340 7.488 0.852 RESID 130 (V): N 123.000 123.000 121.264 1.736 RESID 130 (V): CA 60.340 60.340 61.232 -0.892 RESID 130 (V): CB 34.970 34.970 35.318 -0.348 RESID 130 (V): H 7.820 7.820 9.412 -1.592 RESID 131 (I): N 124.470 124.470 127.950 -3.480 RESID 131 (I): CA 60.210 60.210 60.810 -0.600 RESID 131 (I): CB 39.510 39.510 39.650 -0.140 RESID 131 (I): H 8.830 8.830 8.253 0.577 RESID 132 (D): N 130.700 130.700 128.911 1.789 RESID 132 (D): CA 53.530 53.530 53.016 0.514 RESID 132 (D): CB 47.620 47.620 44.402 3.218 RESID 132 (D): H 9.040 9.040 8.211 0.829 RESID 133 (A): N 126.900 126.900 125.915 0.985 RESID 133 (A): CA 51.390 51.390 51.028 0.362 RESID 133 (A): CB 21.730 21.730 22.746 -1.016 RESID 133 (A): H 8.800 8.800 8.261 0.539 RESID 134 (S): N 113.760 113.760 116.924 -3.164 RESID 134 (S): CA 58.140 58.140 56.732 1.408 RESID 134 (S): CB 67.020 67.020 66.793 0.227 RESID 134 (S): H 9.160 9.160 7.958 1.202 RESID 135 (Y): N 118.500 118.500 120.598 -2.098 RESID 135 (Y): CA 55.690 55.690 56.139 -0.449 RESID 135 (Y): CB 43.150 43.150 40.982 2.168 RESID 135 (Y): H 8.820 8.820 8.069 0.751 RESID 136 (E): N 126.290 126.290 121.463 4.827 RESID 136 (E): CA 53.530 53.530 54.584 -1.054 RESID 136 (E): CB 34.450 34.450 34.580 -0.130 RESID 136 (E): H 8.380 8.380 8.510 -0.130 RESID 137 (Y): N 123.630 123.630 123.801 -0.171 RESID 137 (Y): CA 55.670 55.670 56.507 -0.837 RESID 137 (Y): CB 43.150 43.150 42.388 0.762 RESID 137 (Y): H 9.300 9.300 8.560 0.740 RESID 138 (S): N 118.300 118.300 120.454 -2.154 RESID 138 (S): CA 58.270 58.270 55.701 2.569 RESID 138 (S): CB 67.090 67.090 65.429 1.661 RESID 138 (S): H 7.980 7.980 7.794 0.186 RESID 139 (K): N 127.450 127.450 126.887 0.563 RESID 139 (K): CA 55.160 55.160 55.338 -0.178 RESID 139 (K): CB 32.640 32.640 32.620 0.020 RESID 139 (K): H 8.630 8.630 8.232 0.398 RESID 140 (L): N 129.650 129.650 127.440 2.210 RESID 140 (L): CA 52.500 52.500 53.220 -0.720 RESID 140 (L): CB 40.000 40.000 45.160 -5.160 RESID 140 (L): H 9.060 9.060 7.994 1.066 RESID 141 (D): N 121.470 121.470 125.016 -3.546 RESID 141 (D): CA 57.190 57.190 56.714 0.476 RESID 141 (D): CB 39.730 39.730 40.480 -0.750 RESID 141 (D): H 8.590 8.590 8.766 -0.176 RESID 142 (D): N 121.510 121.510 120.064 1.446 RESID 142 (D): CA 55.180 55.180 55.896 -0.716 RESID 142 (D): CB 41.090 41.090 41.090 -0.000 RESID 142 (D): H 8.430 8.430 8.673 -0.243 RESID 143 (V): N 121.420 121.420 111.865 9.555 RESID 143 (V): CA 62.240 62.240 59.751 2.489 RESID 143 (V): CB 31.280 31.280 35.716 -4.436 RESID 143 (V): H 8.020 8.020 7.285 0.735 RESID 144 (K): N 127.950 127.950 121.482 6.468 RESID 144 (K): CA 55.440 55.440 54.549 0.891 RESID 144 (K): CB 32.640 32.640 33.788 -1.148 RESID 144 (K): H 8.660 8.660 8.183 0.477 RESID 145 (V): N 124.120 124.120 122.652 1.468 RESID 145 (V): CA 55.910 55.910 60.098 -4.188 RESID 145 (V): CB 32.570 32.570 34.184 -1.615 RESID 145 (V): H 8.720 8.720 7.592 1.128 RESID 146 (G): N 116.240 116.240 114.549 1.691 RESID 146 (G): CA 44.080 44.080 43.809 0.271 RESID 146 (G): H 8.400 8.400 8.600 -0.200 RESID 147 (T): N 124.620 124.620 122.337 2.283 RESID 147 (T): CA 61.450 61.450 61.680 -0.230 RESID 147 (T): CB 70.260 70.260 71.087 -0.827 RESID 147 (T): H 9.080 9.080 8.751 0.329 RESID 148 (W): N 124.790 124.790 128.190 -3.400 RESID 148 (W): CA 54.770 54.770 56.363 -1.593 RESID 148 (W): CB 33.090 33.090 32.545 0.544 RESID 148 (W): H 8.510 8.510 9.139 -0.629 RESID 149 (M): N 118.880 118.880 120.708 -1.828 RESID 149 (M): CA 54.540 54.540 53.801 0.739 RESID 149 (M): CB 34.640 34.640 35.294 -0.654 RESID 149 (M): H 9.150 9.150 8.831 0.319 RESID 150 (L): N 122.830 122.830 126.135 -3.305 RESID 150 (L): CA 54.100 54.100 54.161 -0.061 RESID 150 (L): CB 45.800 45.800 46.101 -0.301 RESID 150 (L): H 8.480 8.480 8.249 0.231 RESID 151 (G): N 112.730 112.730 111.956 0.774 RESID 151 (G): CA 45.940 45.940 45.755 0.185 RESID 151 (G): H 9.820 9.820 8.267 1.553 RESID 152 (A): N 119.460 119.460 120.140 -0.680 RESID 152 (A): CA 49.760 49.760 50.368 -0.608 RESID 152 (A): CB 22.700 22.700 23.009 -0.309 RESID 152 (A): H 8.840 8.840 8.449 0.391 RESID 153 (G): N 104.360 104.360 106.425 -2.065 RESID 153 (G): CA 46.440 46.440 45.095 1.345 RESID 153 (G): H 8.540 8.540 8.810 -0.270 RESID 154 (Y): N 120.680 120.680 115.661 5.019 RESID 154 (Y): CA 55.370 55.370 55.526 -0.156 RESID 154 (Y): CB 44.250 44.250 41.437 2.813 RESID 154 (Y): H 8.310 8.310 7.770 0.540 RESID 155 (R): N 127.050 127.050 123.758 3.292 RESID 155 (R): CA 53.480 53.480 55.821 -2.341 RESID 155 (R): CB 32.160 32.160 31.057 1.103 RESID 155 (R): H 7.640 7.640 8.619 -0.979 N HA C CA CB H RESID 3 (E): -3.564 ----- ----- -0.496 -0.817 -0.551 RESID 4 (S): 0.434 ----- ----- -0.078 -0.332 0.146 RESID 5 (S): 1.662 ----- ----- 0.635 -1.073 0.271 RESID 6 (I): 2.189 ----- ----- -5.990 -8.252 1.541 RESID 7 (S): -4.490 ----- ----- -0.073 -0.966 0.337 RESID 8 (I): -6.372 ----- ----- -0.861 -1.294 -0.341 RESID 9 (G): -2.477 ----- ----- 0.265 ----- 1.171 RESID 10 (Y): 2.143 ----- ----- -0.316 0.430 0.478 RESID 11 (A): -0.268 ----- ----- -1.521 0.358 -1.112 RESID 12 (Q): -3.600 ----- ----- -0.064 -1.463 0.160 RESID 13 (S): 3.819 ----- ----- 0.991 0.053 -0.116 RESID 14 (R): -6.792 ----- ----- -0.490 -0.018 0.028 RESID 15 (V): -6.619 ----- ----- -0.437 -0.987 0.530 RESID 16 (K): 0.388 ----- ----- -1.105 1.348 0.164 RESID 17 (E): -4.057 ----- ----- -0.319 0.255 -0.454 RESID 18 (D): 0.311 ----- ----- 1.696 -7.713 -0.394 RESID 19 (G): 8.313 ----- ----- -0.513 ----- 0.106 RESID 20 (Y): -7.532 ----- ----- 3.185 4.138 -0.051 RESID 21 (K): 4.469 ----- ----- 0.269 -3.398 -0.512 RESID 22 (L): 1.955 ----- ----- 2.395 -1.637 0.542 RESID 23 (D): -0.704 ----- ----- -1.951 -3.467 0.069 RESID 24 (K): 0.031 ----- ----- 1.226 -2.884 1.531 RESID 25 (N): 6.112 ----- ----- 4.293 3.262 0.086 RESID 26 (P): ----- ----- ----- 0.790 -2.325 ----- RESID 27 (R): 2.916 ----- ----- -1.044 0.927 0.349 RESID 28 (G): 2.242 ----- ----- 1.967 ----- 1.049 RESID 29 (F): 4.484 ----- ----- -1.704 0.088 0.190 RESID 30 (N): -2.965 ----- ----- -2.373 4.157 0.146 RESID 31 (L): 0.263 ----- ----- 0.037 0.501 0.663 RESID 32 (K): -6.509 ----- ----- 1.020 0.538 0.644 RESID 33 (Y): -3.173 ----- ----- -1.048 -0.335 0.345 RESID 34 (R): -0.068 ----- ----- -1.481 0.141 1.086 RESID 35 (Y): -3.337 ----- ----- 0.088 -0.072 0.741 RESID 39 (N): 6.724 ----- ----- 0.509 0.392 -0.791 RESID 40 (D): -1.818 ----- ----- 2.436 2.077 0.687 RESID 41 (W): 3.460 ----- ----- -0.217 3.666 1.395 RESID 42 (G): -1.272 ----- ----- 2.006 ----- 0.687 RESID 43 (V): -2.218 ----- ----- -2.351 0.194 1.099 RESID 44 (I): -1.036 ----- ----- -0.233 0.814 1.012 RESID 45 (G): -3.624 ----- ----- -0.713 ----- 0.676 RESID 46 (S): -2.571 ----- ----- -1.042 -2.510 0.784 RESID 47 (F): 2.827 ----- ----- -1.248 -0.284 0.538 RESID 48 (A): 8.257 ----- ----- -0.361 -1.928 0.306 RESID 49 (Q): -2.754 ----- ----- -0.206 -2.158 -0.673 RESID 50 (T): 0.863 ----- ----- -1.878 -0.210 1.300 RESID 51 (R): -2.900 ----- ----- 1.272 0.676 0.600 RESID 52 (R): -0.315 ----- ----- 1.394 -0.530 -0.043 RESID 53 (G): -4.607 ----- ----- -1.472 ----- -0.532 RESID 54 (F): -0.505 ----- ----- -1.471 -12.231 -0.033 RESID 55 (E): 2.239 ----- ----- -0.943 2.472 -0.241 RESID 56 (E): 1.415 ----- ----- -0.733 0.222 -0.194 RESID 57 (S): 3.597 ----- ----- -2.768 -0.113 0.381 RESID 58 (V): 2.643 ----- ----- -3.139 -3.007 0.322 RESID 59 (D): -0.548 ----- ----- 0.738 1.322 0.657 RESID 60 (G): -2.742 ----- ----- -0.046 ----- 0.706 RESID 61 (F): -1.356 ----- ----- -0.804 0.704 -0.201 RESID 62 (K): -6.665 ----- ----- 1.979 -1.688 0.049 RESID 63 (L): 2.719 ----- ----- -1.249 0.175 0.244 RESID 64 (I): -0.567 ----- ----- -2.070 0.992 0.322 RESID 65 (D): -1.172 ----- ----- 1.750 -0.594 -0.800 RESID 66 (G): -0.707 ----- ----- -0.156 ----- 0.437 RESID 67 (D): -1.432 ----- ----- 1.455 -11.098 -0.127 RESID 68 (F): 12.479 ----- ----- 0.049 -0.335 0.438 RESID 69 (K): 5.335 ----- ----- -0.041 1.012 0.360 RESID 70 (Y): -0.818 ----- ----- -1.042 -1.675 0.762 RESID 71 (Y): -2.099 ----- ----- -1.190 -0.326 -0.337 RESID 72 (S): -2.273 ----- ----- -0.914 0.341 0.341 RESID 73 (V): -7.963 ----- ----- -0.532 -0.972 0.052 RESID 74 (T): -6.334 ----- ----- -1.610 1.955 1.194 RESID 75 (A): -7.827 ----- ----- 0.438 -0.259 0.330 RESID 76 (G): -3.261 ----- ----- 1.262 ----- 0.671 RESID 77 (P): ----- ----- ----- -1.219 -0.331 ----- RESID 78 (V): -3.540 ----- ----- -3.001 -1.502 0.067 RESID 79 (F): 5.091 ----- ----- -1.379 -0.961 0.976 RESID 80 (R): 6.629 ----- ----- -1.423 -1.452 -0.005 RESID 81 (I): 2.708 ----- ----- 1.063 -1.145 -0.847 RESID 82 (N): -3.568 ----- ----- 2.739 3.245 0.059 RESID 85 (V): -0.845 ----- ----- -0.196 -0.328 0.151 RESID 86 (S): -2.828 ----- ----- 0.280 -0.033 0.097 RESID 87 (L): -1.462 ----- ----- -0.037 1.924 0.927 RESID 88 (Y): -0.245 ----- ----- -1.040 1.528 0.849 RESID 89 (G): -3.176 ----- ----- -0.256 ----- -0.665 RESID 90 (L): -5.005 ----- ----- -0.770 1.201 -0.120 RESID 91 (L): -0.863 ----- ----- 0.059 0.980 1.281 RESID 92 (G): -0.984 ----- ----- 0.251 ----- -0.050 RESID 93 (A): 5.964 ----- ----- -1.010 -0.794 0.851 RESID 94 (G): 1.136 ----- ----- -1.180 ----- 1.069 RESID 95 (H): 1.901 ----- ----- 0.090 -1.595 0.320 RESID 96 (G): 4.585 ----- ----- -1.742 ----- 0.348 RESID 97 (K): 1.853 ----- ----- 0.025 -1.372 0.474 RESID 98 (A): 3.405 ----- ----- -0.737 0.861 0.768 RESID 99 (K): -3.239 ----- ----- -0.473 -0.539 -0.187 RESID 100 (F): -3.785 ----- ----- 0.646 2.641 0.215 RESID 101 (S): 2.278 ----- ----- -0.081 0.935 0.817 RESID 102 (S): 0.411 ----- ----- -1.938 4.189 0.401 RESID 103 (I): -6.598 ----- ----- -0.478 0.228 -0.659 RESID 104 (F): 1.595 ----- ----- -4.546 4.292 0.082 RESID 105 (G): -4.041 ----- ----- 1.304 ----- 0.655 RESID 106 (Q): -0.955 ----- ----- -1.893 0.461 0.274 RESID 107 (S): 1.151 ----- ----- 0.264 2.634 0.592 RESID 108 (E): 5.688 ----- ----- 3.184 8.988 0.977 RESID 109 (S): 0.338 ----- ----- -0.789 1.614 0.612 RESID 110 (R): -5.554 ----- ----- 3.347 6.252 0.529 RESID 111 (S): -1.239 ----- ----- -0.020 -0.380 0.328 RESID 112 (K): -0.307 ----- ----- -0.010 0.256 -0.037 RESID 113 (T): 4.807 ----- ----- -0.256 -0.339 -0.030 RESID 114 (S): 0.815 ----- ----- -1.202 0.878 1.304 RESID 115 (L): -0.593 ----- ----- 0.916 -2.454 -0.557 RESID 116 (A): 4.136 ----- ----- -0.170 -1.733 -0.189 RESID 117 (Y): -2.982 ----- ----- -0.786 -0.269 0.671 RESID 118 (G): 0.509 ----- ----- -0.122 ----- 1.161 RESID 119 (A): -2.001 ----- ----- 0.372 -0.515 0.897 RESID 120 (G): -0.652 ----- ----- 1.799 ----- 0.264 RESID 121 (L): -4.669 ----- ----- -0.984 0.135 0.969 RESID 122 (Q): -8.619 ----- ----- 0.540 -1.128 0.032 RESID 123 (F): 1.757 ----- ----- -2.420 0.155 1.429 RESID 124 (N): 0.266 ----- ----- 1.196 0.850 1.133 RESID 125 (P): ----- ----- ----- 0.610 -1.462 ----- RESID 126 (H): -2.633 ----- ----- -4.949 6.093 -1.148 RESID 127 (P): ----- ----- ----- 2.164 -1.236 ----- RESID 128 (N): -1.078 ----- ----- 0.978 2.318 2.103 RESID 129 (F): 1.652 ----- ----- -0.220 1.984 0.852 RESID 130 (V): 1.736 ----- ----- -0.892 -0.348 -1.592 RESID 131 (I): -3.480 ----- ----- -0.600 -0.140 0.577 RESID 132 (D): 1.789 ----- ----- 0.514 3.218 0.829 RESID 133 (A): 0.985 ----- ----- 0.362 -1.016 0.539 RESID 134 (S): -3.164 ----- ----- 1.408 0.227 1.202 RESID 135 (Y): -2.098 ----- ----- -0.449 2.168 0.751 RESID 136 (E): 4.827 ----- ----- -1.054 -0.130 -0.130 RESID 137 (Y): -0.171 ----- ----- -0.837 0.762 0.740 RESID 138 (S): -2.154 ----- ----- 2.569 1.661 0.186 RESID 139 (K): 0.563 ----- ----- -0.178 0.020 0.398 RESID 140 (L): 2.210 ----- ----- -0.720 -5.160 1.066 RESID 141 (D): -3.546 ----- ----- 0.476 -0.750 -0.176 RESID 142 (D): 1.446 ----- ----- -0.716 -0.000 -0.243 RESID 143 (V): 9.555 ----- ----- 2.489 -4.436 0.735 RESID 144 (K): 6.468 ----- ----- 0.891 -1.148 0.477 RESID 145 (V): 1.468 ----- ----- -4.188 -1.615 1.128 RESID 146 (G): 1.691 ----- ----- 0.271 ----- -0.200 RESID 147 (T): 2.283 ----- ----- -0.230 -0.827 0.329 RESID 148 (W): -3.400 ----- ----- -1.593 0.544 -0.629 RESID 149 (M): -1.828 ----- ----- 0.739 -0.654 0.319 RESID 150 (L): -3.305 ----- ----- -0.061 -0.301 0.231 RESID 151 (G): 0.774 ----- ----- 0.185 ----- 1.553 RESID 152 (A): -0.680 ----- ----- -0.608 -0.309 0.391 RESID 153 (G): -2.065 ----- ----- 1.345 ----- -0.270 RESID 154 (Y): 5.019 ----- ----- -0.156 2.813 0.540 RESID 155 (R): 3.292 ----- ----- -2.341 1.103 -0.979 DATA CS_STAT_INFO N RMS: 3.751 ppm Count: 145 Average Difference: 0.198 +/- 3.759 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 149 Average Difference: 0.220 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 2.657 ppm Count: 129 Average Difference: 0.101 +/- 2.665 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 145 Average Difference: -0.339 +/- 0.614 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 109.775 2.505 RESID 2 (G): CA 44.830 44.830 44.523 0.307 RESID 2 (G): H 8.460 8.460 7.930 0.530 RESID 3 (E): N 118.460 118.460 120.560 -2.100 RESID 3 (E): CA 56.840 56.840 56.489 0.351 RESID 3 (E): CB 29.980 29.980 30.248 -0.268 RESID 3 (E): H 7.630 7.630 8.349 -0.719 RESID 4 (S): N 119.000 119.000 116.728 2.272 RESID 4 (S): CA 57.280 57.280 57.618 -0.338 RESID 4 (S): CB 65.860 65.860 65.268 0.592 RESID 4 (S): H 8.820 8.820 8.234 0.586 RESID 5 (S): N 118.300 118.300 120.215 -1.915 RESID 5 (S): CA 57.560 57.560 57.375 0.185 RESID 5 (S): CB 65.480 65.480 65.804 -0.324 RESID 5 (S): H 8.700 8.700 8.135 0.565 RESID 6 (I): N 123.240 123.240 124.203 -0.963 RESID 6 (I): CA 54.110 54.110 59.606 -5.496 RESID 6 (I): CB 33.870 33.870 41.784 -7.914 RESID 6 (I): H 9.080 9.080 7.623 1.457 RESID 7 (S): N 116.100 116.100 120.580 -4.480 RESID 7 (S): CA 57.130 57.130 56.544 0.586 RESID 7 (S): CB 65.710 65.710 65.366 0.344 RESID 7 (S): H 8.570 8.570 7.866 0.704 RESID 8 (I): N 114.140 114.140 122.896 -8.756 RESID 8 (I): CA 58.460 58.460 59.728 -1.268 RESID 8 (I): CB 40.880 40.880 42.106 -1.226 RESID 8 (I): H 8.300 8.300 8.140 0.160 RESID 9 (G): N 109.200 109.200 110.105 -0.905 RESID 9 (G): CA 45.550 45.550 45.370 0.180 RESID 9 (G): H 9.060 9.060 8.377 0.683 RESID 10 (Y): N 121.410 121.410 119.004 2.406 RESID 10 (Y): CA 56.970 56.970 57.097 -0.127 RESID 10 (Y): CB 41.520 41.520 41.580 -0.060 RESID 10 (Y): H 8.870 8.870 7.983 0.887 RESID 11 (A): N 125.250 125.250 124.370 0.880 RESID 11 (A): CA 48.740 48.740 49.825 -1.085 RESID 11 (A): CB 21.610 21.610 21.385 0.225 RESID 11 (A): H 7.210 7.210 8.364 -1.154 RESID 12 (Q): N 119.180 119.180 122.151 -2.971 RESID 12 (Q): CA 54.690 54.690 54.007 0.683 RESID 12 (Q): CB 32.000 32.000 33.821 -1.821 RESID 12 (Q): H 8.330 8.330 7.309 1.021 RESID 13 (S): N 122.790 122.790 116.037 6.753 RESID 13 (S): CA 57.780 57.780 56.849 0.931 RESID 13 (S): CB 64.540 64.540 66.116 -1.576 RESID 13 (S): H 8.610 8.610 8.424 0.186 RESID 14 (R): N 121.140 121.140 123.560 -2.420 RESID 14 (R): CA 54.960 54.960 55.870 -0.910 RESID 14 (R): CB 32.370 32.370 32.002 0.368 RESID 14 (R): H 8.520 8.520 8.316 0.204 RESID 15 (V): N 115.890 115.890 120.125 -4.235 RESID 15 (V): CA 60.970 60.970 61.152 -0.182 RESID 15 (V): CB 34.320 34.320 36.173 -1.853 RESID 15 (V): H 8.440 8.440 7.889 0.551 RESID 16 (K): N 126.010 126.010 126.506 -0.496 RESID 16 (K): CA 55.120 55.120 55.528 -0.408 RESID 16 (K): CB 34.350 34.350 32.827 1.523 RESID 16 (K): H 8.850 8.850 8.537 0.313 RESID 17 (E): N 119.140 119.140 124.190 -5.050 RESID 17 (E): CA 54.460 54.460 55.326 -0.866 RESID 17 (E): CB 33.430 33.430 32.668 0.762 RESID 17 (E): H 8.030 8.030 8.446 -0.416 RESID 18 (D): N 120.280 120.280 121.843 -1.563 RESID 18 (D): CA 56.500 56.500 54.599 1.901 RESID 18 (D): CB 33.780 33.780 41.289 -7.509 RESID 18 (D): H 8.120 8.120 8.462 -0.342 RESID 19 (G): N 118.750 118.750 111.192 7.558 RESID 19 (G): CA 44.130 44.130 44.636 -0.506 RESID 19 (G): H 8.430 8.430 8.327 0.103 RESID 20 (Y): N 117.080 117.080 124.848 -7.768 RESID 20 (Y): CA 60.940 60.940 57.574 3.366 RESID 20 (Y): CB 42.010 42.010 37.946 4.064 RESID 20 (Y): H 8.610 8.610 8.684 -0.074 RESID 21 (K): N 127.240 127.240 123.732 3.508 RESID 21 (K): CA 56.760 56.760 57.416 -0.656 RESID 21 (K): CB 29.100 29.100 32.582 -3.482 RESID 21 (K): H 7.970 7.970 8.618 -0.648 RESID 22 (L): N 122.270 122.270 119.851 2.419 RESID 22 (L): CA 59.170 59.170 57.538 1.632 RESID 22 (L): CB 40.030 40.030 41.860 -1.830 RESID 22 (L): H 8.370 8.370 8.070 0.300 RESID 23 (D): N 114.790 114.790 113.950 0.840 RESID 23 (D): CA 51.840 51.840 53.291 -1.452 RESID 23 (D): CB 37.730 37.730 41.222 -3.492 RESID 23 (D): H 8.210 8.210 8.272 -0.062 RESID 24 (K): N 115.470 115.470 114.499 0.971 RESID 24 (K): CA 58.860 58.860 57.922 0.938 RESID 24 (K): CB 28.330 28.330 30.190 -1.860 RESID 24 (K): H 9.230 9.230 8.047 1.183 RESID 25 (N): N 121.610 121.610 117.417 4.193 RESID 25 (N): CA 54.430 54.430 50.989 3.441 RESID 25 (N): CB 42.500 42.500 38.910 3.590 RESID 25 (N): H 8.150 8.150 7.973 0.177 RESID 26 (P): CA 63.340 63.340 62.539 0.801 RESID 26 (P): CB 30.940 30.940 33.008 -2.068 RESID 27 (R): N 120.730 120.730 118.023 2.707 RESID 27 (R): CA 54.340 54.340 54.696 -0.356 RESID 27 (R): CB 33.500 33.500 31.617 1.883 RESID 27 (R): H 8.290 8.290 8.312 -0.022 RESID 28 (G): N 112.000 112.000 109.903 2.097 RESID 28 (G): CA 46.940 46.940 44.732 2.208 RESID 28 (G): H 8.810 8.810 7.905 0.905 RESID 29 (F): N 121.230 121.230 118.194 3.036 RESID 29 (F): CA 55.230 55.230 56.955 -1.725 RESID 29 (F): CB 43.700 43.700 43.061 0.639 RESID 29 (F): H 8.470 8.470 8.474 -0.004 RESID 30 (N): N 117.250 117.250 121.572 -4.322 RESID 30 (N): CA 50.220 50.220 52.271 -2.051 RESID 30 (N): CB 45.810 45.810 41.532 4.278 RESID 30 (N): H 8.630 8.630 8.582 0.048 RESID 31 (L): N 128.180 128.180 122.038 6.142 RESID 31 (L): CA 53.930 53.930 53.543 0.387 RESID 31 (L): CB 45.810 45.810 45.476 0.334 RESID 31 (L): H 9.080 9.080 8.431 0.649 RESID 32 (K): N 119.980 119.980 116.993 2.987 RESID 32 (K): CA 55.730 55.730 55.212 0.517 RESID 32 (K): CB 36.070 36.070 36.375 -0.305 RESID 32 (K): H 8.780 8.780 7.981 0.799 RESID 33 (Y): N 121.500 121.500 118.374 3.126 RESID 33 (Y): CA 55.830 55.830 57.000 -1.170 RESID 33 (Y): CB 42.110 42.110 42.635 -0.525 RESID 33 (Y): H 8.640 8.640 8.179 0.461 RESID 34 (R): N 128.980 128.980 122.837 6.143 RESID 34 (R): CA 52.690 52.690 55.003 -2.313 RESID 34 (R): CB 34.320 34.320 33.928 0.392 RESID 34 (R): H 8.830 8.830 8.669 0.161 RESID 35 (Y): N 124.820 124.820 127.841 -3.021 RESID 35 (Y): CA 56.640 56.640 56.842 -0.202 RESID 35 (Y): CB 41.980 41.980 40.842 1.139 RESID 35 (Y): H 8.840 8.840 8.166 0.674 RESID 39 (N): N 127.690 127.690 117.637 10.053 RESID 39 (N): CA 54.850 54.850 54.597 0.253 RESID 39 (N): CB 38.290 38.290 37.075 1.215 RESID 39 (N): H 7.990 7.990 8.954 -0.964 RESID 40 (D): N 115.200 115.200 117.227 -2.027 RESID 40 (D): CA 55.210 55.210 53.122 2.088 RESID 40 (D): CB 44.010 44.010 43.068 0.942 RESID 40 (D): H 8.370 8.370 7.731 0.639 RESID 41 (W): N 124.210 124.210 119.392 4.818 RESID 41 (W): CA 55.840 55.840 55.893 -0.053 RESID 41 (W): CB 33.540 33.540 30.932 2.608 RESID 41 (W): H 9.130 9.130 8.148 0.982 RESID 42 (G): N 107.800 107.800 104.998 2.802 RESID 42 (G): CA 45.870 45.870 45.046 0.824 RESID 42 (G): H 8.610 8.610 8.065 0.545 RESID 43 (V): N 116.260 116.260 118.910 -2.650 RESID 43 (V): CA 58.980 58.980 59.325 -0.345 RESID 43 (V): CB 35.430 35.430 35.561 -0.131 RESID 43 (V): H 8.880 8.880 7.935 0.945 RESID 44 (I): N 124.720 124.720 121.179 3.541 RESID 44 (I): CA 58.390 58.390 58.510 -0.120 RESID 44 (I): CB 42.890 42.890 41.422 1.468 RESID 44 (I): H 9.110 9.110 8.038 1.072 RESID 45 (G): N 110.610 110.610 108.671 1.939 RESID 45 (G): CA 43.150 43.150 43.983 -0.833 RESID 45 (G): H 8.910 8.910 8.070 0.840 RESID 46 (S): N 116.210 116.210 119.512 -3.302 RESID 46 (S): CA 56.250 56.250 57.349 -1.099 RESID 46 (S): CB 63.720 63.720 65.956 -2.236 RESID 46 (S): H 9.250 9.250 8.670 0.580 RESID 47 (F): N 126.400 126.400 123.035 3.365 RESID 47 (F): CA 55.090 55.090 56.303 -1.213 RESID 47 (F): CB 42.560 42.560 42.778 -0.218 RESID 47 (F): H 8.940 8.940 8.980 -0.040 RESID 48 (A): N 131.930 131.930 123.641 8.289 RESID 48 (A): CA 50.350 50.350 50.497 -0.147 RESID 48 (A): CB 21.280 21.280 23.165 -1.885 RESID 48 (A): H 8.790 8.790 8.265 0.525 RESID 49 (Q): N 116.070 116.070 119.380 -3.310 RESID 49 (Q): CA 54.110 54.110 54.702 -0.592 RESID 49 (Q): CB 31.140 31.140 33.205 -2.065 RESID 49 (Q): H 7.720 7.720 8.361 -0.641 RESID 50 (T): N 115.990 115.990 115.315 0.675 RESID 50 (T): CA 59.270 59.270 61.006 -1.736 RESID 50 (T): CB 70.980 70.980 71.136 -0.156 RESID 50 (T): H 9.470 9.470 8.504 0.966 RESID 51 (R): N 117.600 117.600 124.337 -6.737 RESID 51 (R): CA 55.350 55.350 54.739 0.611 RESID 51 (R): CB 33.610 33.610 33.135 0.475 RESID 51 (R): H 8.600 8.600 8.028 0.572 RESID 52 (R): N 121.400 121.400 126.588 -5.188 RESID 52 (R): CA 56.910 56.910 56.199 0.711 RESID 52 (R): CB 29.370 29.370 31.105 -1.736 RESID 52 (R): H 8.380 8.380 8.110 0.270 RESID 53 (G): N 111.040 111.040 111.400 -0.360 RESID 53 (G): CA 45.190 45.190 45.362 -0.172 RESID 53 (G): H 8.330 8.330 8.937 -0.607 RESID 54 (F): N 119.210 119.210 117.707 1.503 RESID 54 (F): CA 55.670 55.670 55.845 -0.175 RESID 54 (F): CB 29.220 29.220 42.509 -13.289 RESID 54 (F): H 7.720 7.720 7.762 -0.042 RESID 55 (E): N 123.470 123.470 120.965 2.505 RESID 55 (E): CA 55.580 55.580 55.965 -0.385 RESID 55 (E): CB 32.920 32.920 30.186 2.734 RESID 55 (E): H 8.400 8.400 7.339 1.061 RESID 56 (E): N 121.950 121.950 120.905 1.045 RESID 56 (E): CA 56.690 56.690 57.454 -0.764 RESID 56 (E): CB 29.450 29.450 29.425 0.025 RESID 56 (E): H 8.500 8.500 8.715 -0.215 RESID 57 (S): N 123.330 123.330 120.297 3.033 RESID 57 (S): CA 55.090 55.090 57.518 -2.428 RESID 57 (S): CB 64.890 64.890 64.882 0.008 RESID 57 (S): H 8.640 8.640 8.518 0.122 RESID 58 (V): N 122.060 122.060 125.146 -3.086 RESID 58 (V): CA 57.660 57.660 61.612 -3.952 RESID 58 (V): CB 31.640 31.640 34.474 -2.834 RESID 58 (V): H 8.480 8.480 8.679 -0.199 RESID 59 (D): N 123.390 123.390 125.985 -2.595 RESID 59 (D): CA 54.960 54.960 54.541 0.419 RESID 59 (D): CB 42.840 42.840 42.754 0.086 RESID 59 (D): H 9.360 9.360 8.927 0.433 RESID 60 (G): N 105.230 105.230 107.730 -2.500 RESID 60 (G): CA 45.130 45.130 45.245 -0.114 RESID 60 (G): H 8.210 8.210 7.710 0.500 RESID 61 (F): N 121.440 121.440 121.450 -0.010 RESID 61 (F): CA 57.330 57.330 57.440 -0.110 RESID 61 (F): CB 39.420 39.420 38.524 0.896 RESID 61 (F): H 8.330 8.330 8.356 -0.026 RESID 62 (K): N 119.870 119.870 126.211 -6.341 RESID 62 (K): CA 56.340 56.340 54.503 1.837 RESID 62 (K): CB 33.850 33.850 35.546 -1.696 RESID 62 (K): H 8.480 8.480 7.766 0.714 RESID 63 (L): N 125.160 125.160 122.503 2.657 RESID 63 (L): CA 56.220 56.220 57.449 -1.229 RESID 63 (L): CB 41.520 41.520 41.484 0.036 RESID 63 (L): H 8.910 8.910 8.313 0.597 RESID 64 (I): N 119.660 119.660 118.231 1.429 RESID 64 (I): CA 62.420 62.420 64.151 -1.731 RESID 64 (I): CB 37.700 37.700 37.215 0.485 RESID 64 (I): H 8.210 8.210 7.723 0.487 RESID 65 (D): N 117.080 117.080 119.969 -2.889 RESID 65 (D): CA 57.420 57.420 56.523 0.897 RESID 65 (D): CB 38.350 38.350 40.178 -1.828 RESID 65 (D): H 7.710 7.710 8.120 -0.410 RESID 66 (G): N 106.440 106.440 105.951 0.489 RESID 66 (G): CA 45.170 45.170 45.665 -0.495 RESID 66 (G): H 7.920 7.920 7.512 0.408 RESID 67 (D): N 118.490 118.490 119.461 -0.971 RESID 67 (D): CA 57.340 57.340 55.990 1.350 RESID 67 (D): CB 29.870 29.870 39.947 -10.077 RESID 67 (D): H 7.820 7.820 7.491 0.329 RESID 68 (F): N 125.320 125.320 118.507 6.813 RESID 68 (F): CA 56.090 56.090 57.541 -1.451 RESID 68 (F): CB 41.940 41.940 42.745 -0.805 RESID 68 (F): H 8.310 8.310 8.256 0.054 RESID 69 (K): N 124.770 124.770 122.074 2.696 RESID 69 (K): CA 54.880 54.880 54.873 0.007 RESID 69 (K): CB 36.920 36.920 35.581 1.339 RESID 69 (K): H 8.730 8.730 8.643 0.087 RESID 70 (Y): N 123.740 123.740 128.849 -5.109 RESID 70 (Y): CA 55.540 55.540 56.554 -1.014 RESID 70 (Y): CB 40.150 40.150 41.957 -1.807 RESID 70 (Y): H 8.680 8.680 8.429 0.251 RESID 71 (Y): N 123.920 123.920 130.173 -6.253 RESID 71 (Y): CA 54.500 54.500 56.263 -1.763 RESID 71 (Y): CB 42.420 42.420 42.378 0.042 RESID 71 (Y): H 8.620 8.620 8.207 0.413 RESID 72 (S): N 113.820 113.820 119.679 -5.859 RESID 72 (S): CA 56.320 56.320 56.775 -0.455 RESID 72 (S): CB 65.790 65.790 66.653 -0.863 RESID 72 (S): H 8.800 8.800 8.027 0.773 RESID 73 (V): N 119.260 119.260 121.547 -2.287 RESID 73 (V): CA 60.730 60.730 61.363 -0.633 RESID 73 (V): CB 33.870 33.870 34.742 -0.872 RESID 73 (V): H 8.170 8.170 7.932 0.238 RESID 74 (T): N 115.360 115.360 116.998 -1.638 RESID 74 (T): CA 59.040 59.040 59.537 -0.497 RESID 74 (T): CB 73.250 73.250 72.100 1.150 RESID 74 (T): H 9.200 9.200 8.584 0.616 RESID 75 (A): N 119.330 119.330 122.980 -3.650 RESID 75 (A): CA 51.390 51.390 51.682 -0.292 RESID 75 (A): CB 22.380 22.380 22.256 0.124 RESID 75 (A): H 9.130 9.130 8.793 0.337 RESID 76 (G): N 103.130 103.130 105.609 -2.479 RESID 76 (G): CA 45.900 45.900 44.724 1.176 RESID 76 (G): H 8.760 8.760 7.983 0.777 RESID 77 (P): CA 61.250 61.250 62.540 -1.290 RESID 77 (P): CB 32.590 32.590 32.937 -0.347 RESID 78 (V): N 115.250 115.250 118.862 -3.612 RESID 78 (V): CA 58.430 58.430 61.763 -3.333 RESID 78 (V): CB 32.700 32.700 34.835 -2.135 RESID 78 (V): H 8.240 8.240 8.124 0.116 RESID 79 (F): N 130.610 130.610 125.876 4.734 RESID 79 (F): CA 55.090 55.090 56.743 -1.653 RESID 79 (F): CB 41.590 41.590 42.904 -1.314 RESID 79 (F): H 9.540 9.540 8.405 1.135 RESID 80 (R): N 130.350 130.350 123.165 7.185 RESID 80 (R): CA 55.490 55.490 55.256 0.234 RESID 80 (R): CB 29.520 29.520 31.766 -2.246 RESID 80 (R): H 8.810 8.810 8.652 0.158 RESID 81 (I): N 127.480 127.480 123.438 4.042 RESID 81 (I): CA 62.850 62.850 61.968 0.882 RESID 81 (I): CB 37.650 37.650 38.478 -0.828 RESID 81 (I): H 8.260 8.260 9.202 -0.942 RESID 82 (N): N 113.110 113.110 115.918 -2.808 RESID 82 (N): CA 55.630 55.630 52.405 3.225 RESID 82 (N): CB 43.210 43.210 39.467 3.743 RESID 82 (N): H 7.970 7.970 7.897 0.073 RESID 85 (V): N 118.090 118.090 117.003 1.087 RESID 85 (V): CA 61.120 61.120 61.385 -0.265 RESID 85 (V): CB 34.910 34.910 34.372 0.538 RESID 85 (V): H 7.840 7.840 7.830 0.010 RESID 86 (S): N 119.050 119.050 121.961 -2.911 RESID 86 (S): CA 57.100 57.100 56.994 0.106 RESID 86 (S): CB 65.400 65.400 66.467 -1.067 RESID 86 (S): H 8.240 8.240 8.058 0.182 RESID 87 (L): N 124.640 124.640 125.011 -0.371 RESID 87 (L): CA 53.750 53.750 54.467 -0.717 RESID 87 (L): CB 46.320 46.320 45.289 1.031 RESID 87 (L): H 9.130 9.130 8.607 0.523 RESID 88 (Y): N 118.740 118.740 122.212 -3.472 RESID 88 (Y): CA 55.080 55.080 55.983 -0.903 RESID 88 (Y): CB 42.630 42.630 41.086 1.544 RESID 88 (Y): H 8.740 8.740 7.964 0.776 RESID 89 (G): N 103.920 103.920 107.107 -3.187 RESID 89 (G): CA 43.250 43.250 43.317 -0.067 RESID 89 (G): H 7.720 7.720 8.451 -0.731 RESID 90 (L): N 117.530 117.530 123.550 -6.020 RESID 90 (L): CA 53.200 53.200 53.953 -0.753 RESID 90 (L): CB 45.810 45.810 45.444 0.366 RESID 90 (L): H 8.520 8.520 8.312 0.208 RESID 91 (L): N 120.670 120.670 121.219 -0.549 RESID 91 (L): CA 53.590 53.590 53.478 0.112 RESID 91 (L): CB 46.330 46.330 45.844 0.486 RESID 91 (L): H 9.250 9.250 7.978 1.272 RESID 92 (G): N 108.770 108.770 107.153 1.617 RESID 92 (G): CA 46.520 46.520 46.171 0.349 RESID 92 (G): H 8.480 8.480 8.347 0.133 RESID 93 (A): N 126.760 126.760 121.063 5.697 RESID 93 (A): CA 49.890 49.890 51.147 -1.257 RESID 93 (A): CB 21.860 21.860 22.781 -0.921 RESID 93 (A): H 8.860 8.860 7.838 1.022 RESID 94 (G): N 107.510 107.510 107.378 0.132 RESID 94 (G): CA 42.760 42.760 44.110 -1.350 RESID 94 (G): H 8.880 8.880 8.326 0.554 RESID 95 (H): N 122.340 122.340 119.257 3.083 RESID 95 (H): CA 54.570 54.570 54.679 -0.109 RESID 95 (H): CB 32.700 32.700 34.635 -1.935 RESID 95 (H): H 9.200 9.200 8.218 0.982 RESID 96 (G): N 112.170 112.170 108.234 3.936 RESID 96 (G): CA 43.150 43.150 44.426 -1.276 RESID 96 (G): H 8.620 8.620 8.433 0.187 RESID 97 (K): N 120.580 120.580 123.711 -3.131 RESID 97 (K): CA 54.890 54.890 54.887 0.003 RESID 97 (K): CB 35.560 35.560 36.024 -0.464 RESID 97 (K): H 9.010 9.010 9.135 -0.125 RESID 98 (A): N 126.740 126.740 125.655 1.085 RESID 98 (A): CA 50.020 50.020 51.643 -1.623 RESID 98 (A): CB 22.380 22.380 21.959 0.421 RESID 98 (A): H 9.120 9.120 8.329 0.791 RESID 99 (K): N 122.360 122.360 125.250 -2.890 RESID 99 (K): CA 55.090 55.090 56.127 -1.037 RESID 99 (K): CB 34.970 34.970 35.080 -0.109 RESID 99 (K): H 8.580 8.580 8.441 0.139 RESID 100 (F): N 121.170 121.170 122.564 -1.394 RESID 100 (F): CA 56.390 56.390 56.988 -0.598 RESID 100 (F): CB 42.110 42.110 39.975 2.135 RESID 100 (F): H 8.750 8.750 8.293 0.457 RESID 101 (S): N 117.280 117.280 115.432 1.848 RESID 101 (S): CA 57.070 57.070 57.543 -0.473 RESID 101 (S): CB 65.830 65.830 64.706 1.124 RESID 101 (S): H 8.990 8.990 8.192 0.798 RESID 102 (S): N 117.600 117.600 116.217 1.383 RESID 102 (S): CA 56.500 56.500 57.676 -1.177 RESID 102 (S): CB 67.540 67.540 63.358 4.181 RESID 102 (S): H 8.680 8.680 8.456 0.224 RESID 103 (I): N 114.980 114.980 124.779 -9.799 RESID 103 (I): CA 59.180 59.180 60.015 -0.835 RESID 103 (I): CB 40.550 40.550 40.517 0.033 RESID 103 (I): H 7.700 7.700 8.146 -0.446 RESID 104 (F): N 123.710 123.710 122.580 1.130 RESID 104 (F): CA 53.190 53.190 57.905 -4.715 RESID 104 (F): CB 43.900 43.900 39.437 4.463 RESID 104 (F): H 8.590 8.590 8.680 -0.090 RESID 105 (G): N 109.080 109.080 111.305 -2.225 RESID 105 (G): CA 45.420 45.420 44.402 1.018 RESID 105 (G): H 8.400 8.400 8.413 -0.013 RESID 106 (Q): N 119.680 119.680 120.299 -0.619 RESID 106 (Q): CA 53.720 53.720 55.475 -1.755 RESID 106 (Q): CB 30.100 30.100 29.864 0.236 RESID 106 (Q): H 8.530 8.530 8.366 0.164 RESID 107 (S): N 119.160 119.160 117.835 1.325 RESID 107 (S): CA 57.360 57.360 57.940 -0.580 RESID 107 (S): CB 66.050 66.050 64.432 1.618 RESID 107 (S): H 8.800 8.800 8.438 0.362 RESID 108 (E): N 125.360 125.360 120.552 4.808 RESID 108 (E): CA 58.910 58.910 55.118 3.792 RESID 108 (E): CB 40.880 40.880 32.444 8.435 RESID 108 (E): H 8.960 8.960 8.450 0.510 RESID 109 (S): N 118.890 118.890 115.896 2.994 RESID 109 (S): CA 56.710 56.710 57.717 -1.006 RESID 109 (S): CB 66.180 66.180 64.939 1.241 RESID 109 (S): H 9.080 9.080 8.357 0.723 RESID 110 (R): N 119.830 119.830 126.272 -6.442 RESID 110 (R): CA 58.390 58.390 55.803 2.587 RESID 110 (R): CB 40.940 40.940 33.525 7.415 RESID 110 (R): H 8.850 8.850 8.314 0.536 RESID 111 (S): N 114.870 114.870 117.753 -2.883 RESID 111 (S): CA 57.290 57.290 56.903 0.387 RESID 111 (S): CB 66.110 66.110 66.385 -0.274 RESID 111 (S): H 8.740 8.740 8.462 0.278 RESID 112 (K): N 120.870 120.870 121.271 -0.401 RESID 112 (K): CA 55.150 55.150 55.774 -0.624 RESID 112 (K): CB 36.330 36.330 35.496 0.834 RESID 112 (K): H 8.520 8.520 8.284 0.236 RESID 113 (T): N 121.390 121.390 120.225 1.165 RESID 113 (T): CA 61.250 61.250 61.996 -0.746 RESID 113 (T): CB 70.010 70.010 69.894 0.116 RESID 113 (T): H 8.440 8.440 8.478 -0.038 RESID 114 (S): N 120.730 120.730 121.032 -0.302 RESID 114 (S): CA 56.190 56.190 57.123 -0.933 RESID 114 (S): CB 66.380 66.380 64.346 2.034 RESID 114 (S): H 9.350 9.350 8.220 1.130 RESID 115 (L): N 121.540 121.540 124.002 -2.462 RESID 115 (L): CA 55.480 55.480 53.883 1.597 RESID 115 (L): CB 42.890 42.890 45.231 -2.341 RESID 115 (L): H 8.200 8.200 8.438 -0.238 RESID 116 (A): N 129.060 129.060 123.407 5.653 RESID 116 (A): CA 49.960 49.960 50.239 -0.279 RESID 116 (A): CB 20.310 20.310 22.182 -1.872 RESID 116 (A): H 8.600 8.600 8.449 0.151 RESID 117 (Y): N 115.890 115.890 125.427 -9.537 RESID 117 (Y): CA 55.150 55.150 57.229 -2.079 RESID 117 (Y): CB 41.200 41.200 42.040 -0.840 RESID 117 (Y): H 8.450 8.450 7.809 0.641 RESID 118 (G): N 107.330 107.330 111.067 -3.737 RESID 118 (G): CA 45.940 45.940 45.342 0.598 RESID 118 (G): H 9.340 9.340 7.819 1.521 RESID 119 (A): N 118.880 118.880 119.516 -0.636 RESID 119 (A): CA 51.320 51.320 50.587 0.733 RESID 119 (A): CB 22.120 22.120 22.300 -0.180 RESID 119 (A): H 8.770 8.770 7.029 1.741 RESID 120 (G): N 105.730 105.730 105.131 0.599 RESID 120 (G): CA 45.650 45.650 44.132 1.518 RESID 120 (G): H 7.940 7.940 7.432 0.508 RESID 121 (L): N 115.480 115.480 119.755 -4.275 RESID 121 (L): CA 52.980 52.980 53.124 -0.144 RESID 121 (L): CB 46.460 46.460 45.839 0.621 RESID 121 (L): H 9.010 9.010 7.955 1.055 RESID 122 (Q): N 112.530 112.530 121.619 -9.089 RESID 122 (Q): CA 54.780 54.780 54.183 0.597 RESID 122 (Q): CB 31.400 31.400 32.310 -0.910 RESID 122 (Q): H 8.090 8.090 7.956 0.134 RESID 123 (F): N 126.050 126.050 123.737 2.313 RESID 123 (F): CA 54.180 54.180 55.940 -1.760 RESID 123 (F): CB 42.560 42.560 42.745 -0.185 RESID 123 (F): H 10.020 10.020 8.594 1.426 RESID 124 (N): N 121.910 121.910 120.546 1.364 RESID 124 (N): CA 50.940 50.940 50.049 0.891 RESID 124 (N): CB 40.360 40.360 40.733 -0.373 RESID 124 (N): H 9.520 9.520 8.276 1.244 RESID 125 (P): CA 63.390 63.390 63.038 0.352 RESID 125 (P): CB 31.210 31.210 32.490 -1.280 RESID 126 (H): N 116.830 116.830 119.922 -3.092 RESID 126 (H): CA 54.110 54.110 57.009 -2.899 RESID 126 (H): CB 34.910 34.910 29.756 5.154 RESID 126 (H): H 7.630 7.630 8.566 -0.936 RESID 127 (P): CA 65.370 65.370 63.796 1.574 RESID 127 (P): CB 31.030 31.030 31.381 -0.351 RESID 128 (N): N 114.680 114.680 116.647 -1.967 RESID 128 (N): CA 53.990 53.990 53.498 0.492 RESID 128 (N): CB 40.550 40.550 40.421 0.129 RESID 128 (N): H 10.460 10.460 7.572 2.888 RESID 129 (F): N 119.630 119.630 118.557 1.073 RESID 129 (F): CA 56.530 56.530 57.499 -0.969 RESID 129 (F): CB 44.310 44.310 42.805 1.505 RESID 129 (F): H 8.340 8.340 7.601 0.739 RESID 130 (V): N 123.000 123.000 120.101 2.899 RESID 130 (V): CA 60.340 60.340 61.527 -1.187 RESID 130 (V): CB 34.970 34.970 35.496 -0.526 RESID 130 (V): H 7.820 7.820 8.899 -1.079 RESID 131 (I): N 124.470 124.470 127.266 -2.796 RESID 131 (I): CA 60.210 60.210 59.248 0.962 RESID 131 (I): CB 39.510 39.510 41.544 -2.034 RESID 131 (I): H 8.830 8.830 8.858 -0.028 RESID 132 (D): N 130.700 130.700 129.239 1.461 RESID 132 (D): CA 53.530 53.530 53.461 0.069 RESID 132 (D): CB 47.620 47.620 44.788 2.832 RESID 132 (D): H 9.040 9.040 8.491 0.549 RESID 133 (A): N 126.900 126.900 128.374 -1.474 RESID 133 (A): CA 51.390 51.390 50.249 1.141 RESID 133 (A): CB 21.730 21.730 22.671 -0.941 RESID 133 (A): H 8.800 8.800 8.235 0.565 RESID 134 (S): N 113.760 113.760 117.677 -3.917 RESID 134 (S): CA 58.140 58.140 57.227 0.912 RESID 134 (S): CB 67.020 67.020 65.265 1.755 RESID 134 (S): H 9.160 9.160 8.293 0.867 RESID 135 (Y): N 118.500 118.500 121.431 -2.931 RESID 135 (Y): CA 55.690 55.690 56.009 -0.319 RESID 135 (Y): CB 43.150 43.150 41.566 1.584 RESID 135 (Y): H 8.820 8.820 7.886 0.934 RESID 136 (E): N 126.290 126.290 120.476 5.814 RESID 136 (E): CA 53.530 53.530 55.278 -1.748 RESID 136 (E): CB 34.450 34.450 33.786 0.664 RESID 136 (E): H 8.380 8.380 9.515 -1.135 RESID 137 (Y): N 123.630 123.630 117.409 6.221 RESID 137 (Y): CA 55.670 55.670 56.245 -0.575 RESID 137 (Y): CB 43.150 43.150 41.054 2.096 RESID 137 (Y): H 9.300 9.300 8.015 1.285 RESID 138 (S): N 118.300 118.300 115.651 2.649 RESID 138 (S): CA 58.270 58.270 57.089 1.181 RESID 138 (S): CB 67.090 67.090 65.967 1.123 RESID 138 (S): H 7.980 7.980 8.736 -0.756 RESID 139 (K): N 127.450 127.450 125.922 1.528 RESID 139 (K): CA 55.160 55.160 55.973 -0.813 RESID 139 (K): CB 32.640 32.640 33.301 -0.661 RESID 139 (K): H 8.630 8.630 8.556 0.074 RESID 140 (L): N 129.650 129.650 127.955 1.695 RESID 140 (L): CA 52.500 52.500 54.085 -1.585 RESID 140 (L): CB 40.000 40.000 44.261 -4.261 RESID 140 (L): H 9.060 9.060 8.086 0.974 RESID 141 (D): N 121.470 121.470 122.652 -1.182 RESID 141 (D): CA 57.190 57.190 57.063 0.127 RESID 141 (D): CB 39.730 39.730 41.058 -1.328 RESID 141 (D): H 8.590 8.590 8.659 -0.069 RESID 142 (D): N 121.510 121.510 118.988 2.522 RESID 142 (D): CA 55.180 55.180 55.213 -0.033 RESID 142 (D): CB 41.090 41.090 41.297 -0.207 RESID 142 (D): H 8.430 8.430 8.397 0.033 RESID 143 (V): N 121.420 121.420 118.005 3.415 RESID 143 (V): CA 62.240 62.240 61.476 0.764 RESID 143 (V): CB 31.280 31.280 35.290 -4.010 RESID 143 (V): H 8.020 8.020 7.567 0.453 RESID 144 (K): N 127.950 127.950 126.552 1.398 RESID 144 (K): CA 55.440 55.440 55.800 -0.360 RESID 144 (K): CB 32.640 32.640 33.825 -1.185 RESID 144 (K): H 8.660 8.660 8.503 0.157 RESID 145 (V): N 124.120 124.120 126.850 -2.730 RESID 145 (V): CA 55.910 55.910 59.703 -3.793 RESID 145 (V): CB 32.570 32.570 35.918 -3.348 RESID 145 (V): H 8.720 8.720 7.846 0.874 RESID 146 (G): N 116.240 116.240 114.420 1.820 RESID 146 (G): CA 44.080 44.080 44.353 -0.273 RESID 146 (G): H 8.400 8.400 8.446 -0.046 RESID 147 (T): N 124.620 124.620 115.735 8.885 RESID 147 (T): CA 61.450 61.450 60.092 1.358 RESID 147 (T): CB 70.260 70.260 71.323 -1.063 RESID 147 (T): H 9.080 9.080 9.126 -0.046 RESID 148 (W): N 124.790 124.790 122.105 2.685 RESID 148 (W): CA 54.770 54.770 55.831 -1.061 RESID 148 (W): CB 33.090 33.090 32.801 0.289 RESID 148 (W): H 8.510 8.510 8.067 0.443 RESID 149 (M): N 118.880 118.880 115.915 2.965 RESID 149 (M): CA 54.540 54.540 54.182 0.358 RESID 149 (M): CB 34.640 34.640 36.306 -1.667 RESID 149 (M): H 9.150 9.150 8.976 0.174 RESID 150 (L): N 122.830 122.830 123.130 -0.300 RESID 150 (L): CA 54.100 54.100 54.273 -0.173 RESID 150 (L): CB 45.800 45.800 45.746 0.054 RESID 150 (L): H 8.480 8.480 8.177 0.303 RESID 151 (G): N 112.730 112.730 112.128 0.602 RESID 151 (G): CA 45.940 45.940 45.434 0.506 RESID 151 (G): H 9.820 9.820 8.216 1.604 RESID 152 (A): N 119.460 119.460 120.154 -0.694 RESID 152 (A): CA 49.760 49.760 50.916 -1.156 RESID 152 (A): CB 22.700 22.700 22.840 -0.140 RESID 152 (A): H 8.840 8.840 8.077 0.763 RESID 153 (G): N 104.360 104.360 107.337 -2.977 RESID 153 (G): CA 46.440 46.440 43.919 2.521 RESID 153 (G): H 8.540 8.540 8.824 -0.284 RESID 154 (Y): N 120.680 120.680 115.807 4.873 RESID 154 (Y): CA 55.370 55.370 55.514 -0.144 RESID 154 (Y): CB 44.250 44.250 40.665 3.585 RESID 154 (Y): H 8.310 8.310 7.553 0.757 RESID 155 (R): N 127.050 127.050 122.248 4.802 RESID 155 (R): CA 53.480 53.480 55.691 -2.212 RESID 155 (R): CB 32.160 32.160 31.047 1.113 RESID 155 (R): H 7.640 7.640 8.523 -0.883 N HA C CA CB H RESID 3 (E): -2.100 ----- ----- 0.351 -0.268 -0.719 RESID 4 (S): 2.272 ----- ----- -0.338 0.592 0.586 RESID 5 (S): -1.915 ----- ----- 0.185 -0.324 0.565 RESID 6 (I): -0.963 ----- ----- -5.496 -7.914 1.457 RESID 7 (S): -4.480 ----- ----- 0.586 0.344 0.704 RESID 8 (I): -8.756 ----- ----- -1.268 -1.226 0.160 RESID 9 (G): -0.905 ----- ----- 0.180 ----- 0.683 RESID 10 (Y): 2.406 ----- ----- -0.127 -0.060 0.887 RESID 11 (A): 0.880 ----- ----- -1.085 0.225 -1.154 RESID 12 (Q): -2.971 ----- ----- 0.683 -1.821 1.021 RESID 13 (S): 6.753 ----- ----- 0.931 -1.576 0.186 RESID 14 (R): -2.420 ----- ----- -0.910 0.368 0.204 RESID 15 (V): -4.235 ----- ----- -0.182 -1.853 0.551 RESID 16 (K): -0.496 ----- ----- -0.408 1.523 0.313 RESID 17 (E): -5.050 ----- ----- -0.866 0.762 -0.416 RESID 18 (D): -1.563 ----- ----- 1.901 -7.509 -0.342 RESID 19 (G): 7.558 ----- ----- -0.506 ----- 0.103 RESID 20 (Y): -7.768 ----- ----- 3.366 4.064 -0.074 RESID 21 (K): 3.508 ----- ----- -0.656 -3.482 -0.648 RESID 22 (L): 2.419 ----- ----- 1.632 -1.830 0.300 RESID 23 (D): 0.840 ----- ----- -1.452 -3.492 -0.062 RESID 24 (K): 0.971 ----- ----- 0.938 -1.860 1.183 RESID 25 (N): 4.193 ----- ----- 3.441 3.590 0.177 RESID 26 (P): ----- ----- ----- 0.801 -2.068 ----- RESID 27 (R): 2.707 ----- ----- -0.356 1.883 -0.022 RESID 28 (G): 2.097 ----- ----- 2.208 ----- 0.905 RESID 29 (F): 3.036 ----- ----- -1.725 0.639 -0.004 RESID 30 (N): -4.322 ----- ----- -2.051 4.278 0.048 RESID 31 (L): 6.142 ----- ----- 0.387 0.334 0.649 RESID 32 (K): 2.987 ----- ----- 0.517 -0.305 0.799 RESID 33 (Y): 3.126 ----- ----- -1.170 -0.525 0.461 RESID 34 (R): 6.143 ----- ----- -2.313 0.392 0.161 RESID 35 (Y): -3.021 ----- ----- -0.202 1.139 0.674 RESID 39 (N): 10.053 ----- ----- 0.253 1.215 -0.964 RESID 40 (D): -2.027 ----- ----- 2.088 0.942 0.639 RESID 41 (W): 4.818 ----- ----- -0.053 2.608 0.982 RESID 42 (G): 2.802 ----- ----- 0.824 ----- 0.545 RESID 43 (V): -2.650 ----- ----- -0.345 -0.131 0.945 RESID 44 (I): 3.541 ----- ----- -0.120 1.468 1.072 RESID 45 (G): 1.939 ----- ----- -0.833 ----- 0.840 RESID 46 (S): -3.302 ----- ----- -1.099 -2.236 0.580 RESID 47 (F): 3.365 ----- ----- -1.213 -0.218 -0.040 RESID 48 (A): 8.289 ----- ----- -0.147 -1.885 0.525 RESID 49 (Q): -3.310 ----- ----- -0.592 -2.065 -0.641 RESID 50 (T): 0.675 ----- ----- -1.736 -0.156 0.966 RESID 51 (R): -6.737 ----- ----- 0.611 0.475 0.572 RESID 52 (R): -5.188 ----- ----- 0.711 -1.736 0.270 RESID 53 (G): -0.360 ----- ----- -0.172 ----- -0.607 RESID 54 (F): 1.503 ----- ----- -0.175 -13.289 -0.042 RESID 55 (E): 2.505 ----- ----- -0.385 2.734 1.061 RESID 56 (E): 1.045 ----- ----- -0.764 0.025 -0.215 RESID 57 (S): 3.033 ----- ----- -2.428 0.008 0.122 RESID 58 (V): -3.086 ----- ----- -3.952 -2.834 -0.199 RESID 59 (D): -2.595 ----- ----- 0.419 0.086 0.433 RESID 60 (G): -2.500 ----- ----- -0.114 ----- 0.500 RESID 61 (F): -0.010 ----- ----- -0.110 0.896 -0.026 RESID 62 (K): -6.341 ----- ----- 1.837 -1.696 0.714 RESID 63 (L): 2.657 ----- ----- -1.229 0.036 0.597 RESID 64 (I): 1.429 ----- ----- -1.731 0.485 0.487 RESID 65 (D): -2.889 ----- ----- 0.897 -1.828 -0.410 RESID 66 (G): 0.489 ----- ----- -0.495 ----- 0.408 RESID 67 (D): -0.971 ----- ----- 1.350 -10.077 0.329 RESID 68 (F): 6.813 ----- ----- -1.451 -0.805 0.054 RESID 69 (K): 2.696 ----- ----- 0.007 1.339 0.087 RESID 70 (Y): -5.109 ----- ----- -1.014 -1.807 0.251 RESID 71 (Y): -6.253 ----- ----- -1.763 0.042 0.413 RESID 72 (S): -5.859 ----- ----- -0.455 -0.863 0.773 RESID 73 (V): -2.287 ----- ----- -0.633 -0.872 0.238 RESID 74 (T): -1.638 ----- ----- -0.497 1.150 0.616 RESID 75 (A): -3.650 ----- ----- -0.292 0.124 0.337 RESID 76 (G): -2.479 ----- ----- 1.176 ----- 0.777 RESID 77 (P): ----- ----- ----- -1.290 -0.347 ----- RESID 78 (V): -3.612 ----- ----- -3.333 -2.135 0.116 RESID 79 (F): 4.734 ----- ----- -1.653 -1.314 1.135 RESID 80 (R): 7.185 ----- ----- 0.234 -2.246 0.158 RESID 81 (I): 4.042 ----- ----- 0.882 -0.828 -0.942 RESID 82 (N): -2.808 ----- ----- 3.225 3.743 0.073 RESID 85 (V): 1.087 ----- ----- -0.265 0.538 0.010 RESID 86 (S): -2.911 ----- ----- 0.106 -1.067 0.182 RESID 87 (L): -0.371 ----- ----- -0.717 1.031 0.523 RESID 88 (Y): -3.472 ----- ----- -0.903 1.544 0.776 RESID 89 (G): -3.187 ----- ----- -0.067 ----- -0.731 RESID 90 (L): -6.020 ----- ----- -0.753 0.366 0.208 RESID 91 (L): -0.549 ----- ----- 0.112 0.486 1.272 RESID 92 (G): 1.617 ----- ----- 0.349 ----- 0.133 RESID 93 (A): 5.697 ----- ----- -1.257 -0.921 1.022 RESID 94 (G): 0.132 ----- ----- -1.350 ----- 0.554 RESID 95 (H): 3.083 ----- ----- -0.109 -1.935 0.982 RESID 96 (G): 3.936 ----- ----- -1.276 ----- 0.187 RESID 97 (K): -3.131 ----- ----- 0.003 -0.464 -0.125 RESID 98 (A): 1.085 ----- ----- -1.623 0.421 0.791 RESID 99 (K): -2.890 ----- ----- -1.037 -0.109 0.139 RESID 100 (F): -1.394 ----- ----- -0.598 2.135 0.457 RESID 101 (S): 1.848 ----- ----- -0.473 1.124 0.798 RESID 102 (S): 1.383 ----- ----- -1.177 4.181 0.224 RESID 103 (I): -9.799 ----- ----- -0.835 0.033 -0.446 RESID 104 (F): 1.130 ----- ----- -4.715 4.463 -0.090 RESID 105 (G): -2.225 ----- ----- 1.018 ----- -0.013 RESID 106 (Q): -0.619 ----- ----- -1.755 0.236 0.164 RESID 107 (S): 1.325 ----- ----- -0.580 1.618 0.362 RESID 108 (E): 4.808 ----- ----- 3.792 8.435 0.510 RESID 109 (S): 2.994 ----- ----- -1.006 1.241 0.723 RESID 110 (R): -6.442 ----- ----- 2.587 7.415 0.536 RESID 111 (S): -2.883 ----- ----- 0.387 -0.274 0.278 RESID 112 (K): -0.401 ----- ----- -0.624 0.834 0.236 RESID 113 (T): 1.165 ----- ----- -0.746 0.116 -0.038 RESID 114 (S): -0.302 ----- ----- -0.933 2.034 1.130 RESID 115 (L): -2.462 ----- ----- 1.597 -2.341 -0.238 RESID 116 (A): 5.653 ----- ----- -0.279 -1.872 0.151 RESID 117 (Y): -9.537 ----- ----- -2.079 -0.840 0.641 RESID 118 (G): -3.737 ----- ----- 0.598 ----- 1.521 RESID 119 (A): -0.636 ----- ----- 0.733 -0.180 1.741 RESID 120 (G): 0.599 ----- ----- 1.518 ----- 0.508 RESID 121 (L): -4.275 ----- ----- -0.144 0.621 1.055 RESID 122 (Q): -9.089 ----- ----- 0.597 -0.910 0.134 RESID 123 (F): 2.313 ----- ----- -1.760 -0.185 1.426 RESID 124 (N): 1.364 ----- ----- 0.891 -0.373 1.244 RESID 125 (P): ----- ----- ----- 0.352 -1.280 ----- RESID 126 (H): -3.092 ----- ----- -2.899 5.154 -0.936 RESID 127 (P): ----- ----- ----- 1.574 -0.351 ----- RESID 128 (N): -1.967 ----- ----- 0.492 0.129 2.888 RESID 129 (F): 1.073 ----- ----- -0.969 1.505 0.739 RESID 130 (V): 2.899 ----- ----- -1.187 -0.526 -1.079 RESID 131 (I): -2.796 ----- ----- 0.962 -2.034 -0.028 RESID 132 (D): 1.461 ----- ----- 0.069 2.832 0.549 RESID 133 (A): -1.474 ----- ----- 1.141 -0.941 0.565 RESID 134 (S): -3.917 ----- ----- 0.912 1.755 0.867 RESID 135 (Y): -2.931 ----- ----- -0.319 1.584 0.934 RESID 136 (E): 5.814 ----- ----- -1.748 0.664 -1.135 RESID 137 (Y): 6.221 ----- ----- -0.575 2.096 1.285 RESID 138 (S): 2.649 ----- ----- 1.181 1.123 -0.756 RESID 139 (K): 1.528 ----- ----- -0.813 -0.661 0.074 RESID 140 (L): 1.695 ----- ----- -1.585 -4.261 0.974 RESID 141 (D): -1.182 ----- ----- 0.127 -1.328 -0.069 RESID 142 (D): 2.522 ----- ----- -0.033 -0.207 0.033 RESID 143 (V): 3.415 ----- ----- 0.764 -4.010 0.453 RESID 144 (K): 1.398 ----- ----- -0.360 -1.185 0.157 RESID 145 (V): -2.730 ----- ----- -3.793 -3.348 0.874 RESID 146 (G): 1.820 ----- ----- -0.273 ----- -0.046 RESID 147 (T): 8.885 ----- ----- 1.358 -1.063 -0.046 RESID 148 (W): 2.685 ----- ----- -1.061 0.289 0.443 RESID 149 (M): 2.965 ----- ----- 0.358 -1.667 0.174 RESID 150 (L): -0.300 ----- ----- -0.173 0.054 0.303 RESID 151 (G): 0.602 ----- ----- 0.506 ----- 1.604 RESID 152 (A): -0.694 ----- ----- -1.156 -0.140 0.763 RESID 153 (G): -2.977 ----- ----- 2.521 ----- -0.284 RESID 154 (Y): 4.873 ----- ----- -0.144 3.585 0.757 RESID 155 (R): 4.802 ----- ----- -2.212 1.113 -0.883 DATA CS_STAT_INFO N RMS: 3.875 ppm Count: 145 Average Difference: -0.039 +/- 3.888 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 149 Average Difference: 0.255 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 2.653 ppm Count: 129 Average Difference: 0.168 +/- 2.658 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 145 Average Difference: -0.355 +/- 0.615 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 109.047 3.233 RESID 2 (G): CA 44.830 44.830 44.714 0.116 RESID 2 (G): H 8.460 8.460 7.971 0.489 RESID 3 (E): N 118.460 118.460 120.700 -2.240 RESID 3 (E): CA 56.840 56.840 56.822 0.019 RESID 3 (E): CB 29.980 29.980 30.576 -0.596 RESID 3 (E): H 7.630 7.630 8.491 -0.861 RESID 4 (S): N 119.000 119.000 116.814 2.186 RESID 4 (S): CA 57.280 57.280 57.679 -0.400 RESID 4 (S): CB 65.860 65.860 66.417 -0.557 RESID 4 (S): H 8.820 8.820 8.482 0.338 RESID 5 (S): N 118.300 118.300 116.094 2.206 RESID 5 (S): CA 57.560 57.560 57.268 0.292 RESID 5 (S): CB 65.480 65.480 64.893 0.587 RESID 5 (S): H 8.700 8.700 7.974 0.726 RESID 6 (I): N 123.240 123.240 120.176 3.064 RESID 6 (I): CA 54.110 54.110 59.103 -4.993 RESID 6 (I): CB 33.870 33.870 42.149 -8.279 RESID 6 (I): H 9.080 9.080 7.894 1.186 RESID 7 (S): N 116.100 116.100 114.683 1.417 RESID 7 (S): CA 57.130 57.130 57.369 -0.239 RESID 7 (S): CB 65.710 65.710 66.308 -0.598 RESID 7 (S): H 8.570 8.570 7.974 0.596 RESID 8 (I): N 114.140 114.140 114.559 -0.419 RESID 8 (I): CA 58.460 58.460 58.890 -0.430 RESID 8 (I): CB 40.880 40.880 42.320 -1.440 RESID 8 (I): H 8.300 8.300 8.364 -0.064 RESID 9 (G): N 109.200 109.200 107.761 1.439 RESID 9 (G): CA 45.550 45.550 45.749 -0.199 RESID 9 (G): H 9.060 9.060 7.729 1.331 RESID 10 (Y): N 121.410 121.410 119.059 2.351 RESID 10 (Y): CA 56.970 56.970 56.990 -0.020 RESID 10 (Y): CB 41.520 41.520 41.819 -0.299 RESID 10 (Y): H 8.870 8.870 7.982 0.888 RESID 11 (A): N 125.250 125.250 123.851 1.399 RESID 11 (A): CA 48.740 48.740 49.962 -1.222 RESID 11 (A): CB 21.610 21.610 21.539 0.071 RESID 11 (A): H 7.210 7.210 8.322 -1.112 RESID 12 (Q): N 119.180 119.180 123.064 -3.884 RESID 12 (Q): CA 54.690 54.690 54.684 0.006 RESID 12 (Q): CB 32.000 32.000 33.053 -1.053 RESID 12 (Q): H 8.330 8.330 8.660 -0.330 RESID 13 (S): N 122.790 122.790 117.279 5.511 RESID 13 (S): CA 57.780 57.780 57.001 0.779 RESID 13 (S): CB 64.540 64.540 67.211 -2.671 RESID 13 (S): H 8.610 8.610 8.347 0.263 RESID 14 (R): N 121.140 121.140 118.167 2.973 RESID 14 (R): CA 54.960 54.960 54.823 0.137 RESID 14 (R): CB 32.370 32.370 33.560 -1.190 RESID 14 (R): H 8.520 8.520 8.677 -0.157 RESID 15 (V): N 115.890 115.890 120.396 -4.506 RESID 15 (V): CA 60.970 60.970 61.391 -0.421 RESID 15 (V): CB 34.320 34.320 35.809 -1.489 RESID 15 (V): H 8.440 8.440 8.577 -0.137 RESID 16 (K): N 126.010 126.010 126.999 -0.989 RESID 16 (K): CA 55.120 55.120 56.211 -1.091 RESID 16 (K): CB 34.350 34.350 32.776 1.574 RESID 16 (K): H 8.850 8.850 8.571 0.279 RESID 17 (E): N 119.140 119.140 122.516 -3.376 RESID 17 (E): CA 54.460 54.460 55.082 -0.622 RESID 17 (E): CB 33.430 33.430 31.727 1.703 RESID 17 (E): H 8.030 8.030 8.393 -0.363 RESID 18 (D): N 120.280 120.280 120.389 -0.109 RESID 18 (D): CA 56.500 56.500 53.369 3.131 RESID 18 (D): CB 33.780 33.780 40.376 -6.596 RESID 18 (D): H 8.120 8.120 8.506 -0.386 RESID 19 (G): N 118.750 118.750 112.862 5.888 RESID 19 (G): CA 44.130 44.130 44.972 -0.842 RESID 19 (G): H 8.430 8.430 7.689 0.741 RESID 20 (Y): N 117.080 117.080 122.080 -5.000 RESID 20 (Y): CA 60.940 60.940 59.049 1.891 RESID 20 (Y): CB 42.010 42.010 38.177 3.833 RESID 20 (Y): H 8.610 8.610 8.670 -0.060 RESID 21 (K): N 127.240 127.240 123.606 3.634 RESID 21 (K): CA 56.760 56.760 57.260 -0.500 RESID 21 (K): CB 29.100 29.100 32.647 -3.547 RESID 21 (K): H 7.970 7.970 8.792 -0.822 RESID 22 (L): N 122.270 122.270 121.158 1.112 RESID 22 (L): CA 59.170 59.170 57.917 1.253 RESID 22 (L): CB 40.030 40.030 41.809 -1.779 RESID 22 (L): H 8.370 8.370 7.978 0.392 RESID 23 (D): N 114.790 114.790 113.775 1.015 RESID 23 (D): CA 51.840 51.840 53.529 -1.689 RESID 23 (D): CB 37.730 37.730 40.866 -3.136 RESID 23 (D): H 8.210 8.210 8.267 -0.057 RESID 24 (K): N 115.470 115.470 114.464 1.006 RESID 24 (K): CA 58.860 58.860 57.846 1.014 RESID 24 (K): CB 28.330 28.330 29.980 -1.650 RESID 24 (K): H 9.230 9.230 7.957 1.273 RESID 25 (N): N 121.610 121.610 118.167 3.443 RESID 25 (N): CA 54.430 54.430 50.167 4.263 RESID 25 (N): CB 42.500 42.500 40.220 2.280 RESID 25 (N): H 8.150 8.150 8.054 0.096 RESID 26 (P): CA 63.340 63.340 62.564 0.776 RESID 26 (P): CB 30.940 30.940 33.200 -2.260 RESID 27 (R): N 120.730 120.730 117.025 3.705 RESID 27 (R): CA 54.340 54.340 54.409 -0.069 RESID 27 (R): CB 33.500 33.500 33.506 -0.006 RESID 27 (R): H 8.290 8.290 8.400 -0.110 RESID 28 (G): N 112.000 112.000 106.416 5.584 RESID 28 (G): CA 46.940 46.940 45.341 1.599 RESID 28 (G): H 8.810 8.810 7.734 1.076 RESID 29 (F): N 121.230 121.230 116.917 4.313 RESID 29 (F): CA 55.230 55.230 57.043 -1.813 RESID 29 (F): CB 43.700 43.700 42.998 0.702 RESID 29 (F): H 8.470 8.470 8.441 0.029 RESID 30 (N): N 117.250 117.250 120.922 -3.672 RESID 30 (N): CA 50.220 50.220 52.657 -2.437 RESID 30 (N): CB 45.810 45.810 40.605 5.205 RESID 30 (N): H 8.630 8.630 8.441 0.189 RESID 31 (L): N 128.180 128.180 126.402 1.778 RESID 31 (L): CA 53.930 53.930 53.815 0.115 RESID 31 (L): CB 45.810 45.810 45.159 0.651 RESID 31 (L): H 9.080 9.080 8.335 0.745 RESID 32 (K): N 119.980 119.980 120.267 -0.287 RESID 32 (K): CA 55.730 55.730 54.609 1.121 RESID 32 (K): CB 36.070 36.070 36.995 -0.925 RESID 32 (K): H 8.780 8.780 7.816 0.964 RESID 33 (Y): N 121.500 121.500 119.711 1.789 RESID 33 (Y): CA 55.830 55.830 57.065 -1.235 RESID 33 (Y): CB 42.110 42.110 42.132 -0.022 RESID 33 (Y): H 8.640 8.640 8.275 0.365 RESID 34 (R): N 128.980 128.980 120.050 8.930 RESID 34 (R): CA 52.690 52.690 54.527 -1.837 RESID 34 (R): CB 34.320 34.320 33.953 0.367 RESID 34 (R): H 8.830 8.830 8.499 0.331 RESID 35 (Y): N 124.820 124.820 121.657 3.163 RESID 35 (Y): CA 56.640 56.640 57.066 -0.426 RESID 35 (Y): CB 41.980 41.980 41.982 -0.002 RESID 35 (Y): H 8.840 8.840 8.029 0.811 RESID 39 (N): N 127.690 127.690 114.419 13.271 RESID 39 (N): CA 54.850 54.850 54.292 0.558 RESID 39 (N): CB 38.290 38.290 37.519 0.771 RESID 39 (N): H 7.990 7.990 8.747 -0.757 RESID 40 (D): N 115.200 115.200 115.756 -0.556 RESID 40 (D): CA 55.210 55.210 53.158 2.052 RESID 40 (D): CB 44.010 44.010 41.152 2.858 RESID 40 (D): H 8.370 8.370 7.372 0.998 RESID 41 (W): N 124.210 124.210 118.488 5.722 RESID 41 (W): CA 55.840 55.840 55.838 0.002 RESID 41 (W): CB 33.540 33.540 30.129 3.411 RESID 41 (W): H 9.130 9.130 7.613 1.517 RESID 42 (G): N 107.800 107.800 109.078 -1.278 RESID 42 (G): CA 45.870 45.870 43.893 1.977 RESID 42 (G): H 8.610 8.610 8.374 0.236 RESID 43 (V): N 116.260 116.260 118.602 -2.342 RESID 43 (V): CA 58.980 58.980 61.055 -2.075 RESID 43 (V): CB 35.430 35.430 34.710 0.720 RESID 43 (V): H 8.880 8.880 7.704 1.176 RESID 44 (I): N 124.720 124.720 125.113 -0.393 RESID 44 (I): CA 58.390 58.390 59.896 -1.506 RESID 44 (I): CB 42.890 42.890 41.084 1.806 RESID 44 (I): H 9.110 9.110 8.129 0.981 RESID 45 (G): N 110.610 110.610 113.680 -3.070 RESID 45 (G): CA 43.150 43.150 43.828 -0.678 RESID 45 (G): H 8.910 8.910 8.427 0.483 RESID 46 (S): N 116.210 116.210 120.111 -3.901 RESID 46 (S): CA 56.250 56.250 56.945 -0.695 RESID 46 (S): CB 63.720 63.720 65.348 -1.628 RESID 46 (S): H 9.250 9.250 8.866 0.384 RESID 47 (F): N 126.400 126.400 129.500 -3.100 RESID 47 (F): CA 55.090 55.090 56.167 -1.077 RESID 47 (F): CB 42.560 42.560 42.939 -0.379 RESID 47 (F): H 8.940 8.940 8.670 0.270 RESID 48 (A): N 131.930 131.930 129.430 2.500 RESID 48 (A): CA 50.350 50.350 49.690 0.660 RESID 48 (A): CB 21.280 21.280 22.668 -1.387 RESID 48 (A): H 8.790 8.790 7.910 0.880 RESID 49 (Q): N 116.070 116.070 123.532 -7.462 RESID 49 (Q): CA 54.110 54.110 54.535 -0.425 RESID 49 (Q): CB 31.140 31.140 32.909 -1.769 RESID 49 (Q): H 7.720 7.720 8.244 -0.524 RESID 50 (T): N 115.990 115.990 117.356 -1.366 RESID 50 (T): CA 59.270 59.270 60.007 -0.737 RESID 50 (T): CB 70.980 70.980 72.200 -1.220 RESID 50 (T): H 9.470 9.470 9.269 0.201 RESID 51 (R): N 117.600 117.600 119.553 -1.953 RESID 51 (R): CA 55.350 55.350 53.961 1.389 RESID 51 (R): CB 33.610 33.610 32.748 0.862 RESID 51 (R): H 8.600 8.600 8.089 0.511 RESID 52 (R): N 121.400 121.400 121.279 0.121 RESID 52 (R): CA 56.910 56.910 55.044 1.866 RESID 52 (R): CB 29.370 29.370 30.783 -1.413 RESID 52 (R): H 8.380 8.380 8.178 0.202 RESID 53 (G): N 111.040 111.040 117.232 -6.192 RESID 53 (G): CA 45.190 45.190 46.629 -1.439 RESID 53 (G): H 8.330 8.330 9.071 -0.741 RESID 54 (F): N 119.210 119.210 119.280 -0.070 RESID 54 (F): CA 55.670 55.670 56.937 -1.267 RESID 54 (F): CB 29.220 29.220 41.403 -12.183 RESID 54 (F): H 7.720 7.720 7.994 -0.274 RESID 55 (E): N 123.470 123.470 120.882 2.588 RESID 55 (E): CA 55.580 55.580 56.062 -0.481 RESID 55 (E): CB 32.920 32.920 30.188 2.732 RESID 55 (E): H 8.400 8.400 7.016 1.384 RESID 56 (E): N 121.950 121.950 122.401 -0.451 RESID 56 (E): CA 56.690 56.690 57.637 -0.947 RESID 56 (E): CB 29.450 29.450 29.609 -0.159 RESID 56 (E): H 8.500 8.500 8.633 -0.133 RESID 57 (S): N 123.330 123.330 122.253 1.077 RESID 57 (S): CA 55.090 55.090 57.771 -2.681 RESID 57 (S): CB 64.890 64.890 66.181 -1.291 RESID 57 (S): H 8.640 8.640 8.456 0.184 RESID 58 (V): N 122.060 122.060 120.192 1.868 RESID 58 (V): CA 57.660 57.660 61.276 -3.616 RESID 58 (V): CB 31.640 31.640 34.519 -2.879 RESID 58 (V): H 8.480 8.480 8.364 0.116 RESID 59 (D): N 123.390 123.390 127.030 -3.640 RESID 59 (D): CA 54.960 54.960 53.612 1.348 RESID 59 (D): CB 42.840 42.840 41.847 0.993 RESID 59 (D): H 9.360 9.360 8.888 0.472 RESID 60 (G): N 105.230 105.230 106.733 -1.503 RESID 60 (G): CA 45.130 45.130 44.483 0.646 RESID 60 (G): H 8.210 8.210 7.503 0.707 RESID 61 (F): N 121.440 121.440 120.727 0.713 RESID 61 (F): CA 57.330 57.330 58.425 -1.095 RESID 61 (F): CB 39.420 39.420 38.678 0.742 RESID 61 (F): H 8.330 8.330 8.543 -0.213 RESID 62 (K): N 119.870 119.870 122.830 -2.960 RESID 62 (K): CA 56.340 56.340 54.776 1.563 RESID 62 (K): CB 33.850 33.850 35.545 -1.695 RESID 62 (K): H 8.480 8.480 7.836 0.644 RESID 63 (L): N 125.160 125.160 123.251 1.909 RESID 63 (L): CA 56.220 56.220 57.166 -0.946 RESID 63 (L): CB 41.520 41.520 41.735 -0.215 RESID 63 (L): H 8.910 8.910 8.571 0.339 RESID 64 (I): N 119.660 119.660 118.875 0.785 RESID 64 (I): CA 62.420 62.420 64.262 -1.842 RESID 64 (I): CB 37.700 37.700 36.929 0.771 RESID 64 (I): H 8.210 8.210 7.921 0.289 RESID 65 (D): N 117.080 117.080 119.074 -1.994 RESID 65 (D): CA 57.420 57.420 56.419 1.001 RESID 65 (D): CB 38.350 38.350 40.327 -1.977 RESID 65 (D): H 7.710 7.710 8.365 -0.655 RESID 66 (G): N 106.440 106.440 106.912 -0.472 RESID 66 (G): CA 45.170 45.170 45.180 -0.010 RESID 66 (G): H 7.920 7.920 7.432 0.488 RESID 67 (D): N 118.490 118.490 118.818 -0.328 RESID 67 (D): CA 57.340 57.340 55.790 1.550 RESID 67 (D): CB 29.870 29.870 40.856 -10.986 RESID 67 (D): H 7.820 7.820 7.889 -0.069 RESID 68 (F): N 125.320 125.320 116.893 8.427 RESID 68 (F): CA 56.090 56.090 57.398 -1.308 RESID 68 (F): CB 41.940 41.940 43.460 -1.520 RESID 68 (F): H 8.310 8.310 8.604 -0.294 RESID 69 (K): N 124.770 124.770 120.030 4.740 RESID 69 (K): CA 54.880 54.880 55.309 -0.430 RESID 69 (K): CB 36.920 36.920 35.982 0.938 RESID 69 (K): H 8.730 8.730 8.899 -0.169 RESID 70 (Y): N 123.740 123.740 125.873 -2.133 RESID 70 (Y): CA 55.540 55.540 56.734 -1.194 RESID 70 (Y): CB 40.150 40.150 42.261 -2.111 RESID 70 (Y): H 8.680 8.680 8.386 0.294 RESID 71 (Y): N 123.920 123.920 123.206 0.714 RESID 71 (Y): CA 54.500 54.500 55.264 -0.764 RESID 71 (Y): CB 42.420 42.420 41.616 0.804 RESID 71 (Y): H 8.620 8.620 8.313 0.307 RESID 72 (S): N 113.820 113.820 114.072 -0.252 RESID 72 (S): CA 56.320 56.320 56.801 -0.481 RESID 72 (S): CB 65.790 65.790 66.536 -0.746 RESID 72 (S): H 8.800 8.800 8.173 0.627 RESID 73 (V): N 119.260 119.260 114.867 4.393 RESID 73 (V): CA 60.730 60.730 60.375 0.355 RESID 73 (V): CB 33.870 33.870 35.723 -1.853 RESID 73 (V): H 8.170 8.170 7.949 0.221 RESID 74 (T): N 115.360 115.360 117.793 -2.433 RESID 74 (T): CA 59.040 59.040 61.571 -2.531 RESID 74 (T): CB 73.250 73.250 71.287 1.963 RESID 74 (T): H 9.200 9.200 8.188 1.012 RESID 75 (A): N 119.330 119.330 126.096 -6.766 RESID 75 (A): CA 51.390 51.390 50.726 0.664 RESID 75 (A): CB 22.380 22.380 22.761 -0.381 RESID 75 (A): H 9.130 9.130 8.604 0.526 RESID 76 (G): N 103.130 103.130 106.081 -2.951 RESID 76 (G): CA 45.900 45.900 44.750 1.150 RESID 76 (G): H 8.760 8.760 8.002 0.758 RESID 77 (P): CA 61.250 61.250 62.347 -1.097 RESID 77 (P): CB 32.590 32.590 33.230 -0.640 RESID 78 (V): N 115.250 115.250 120.426 -5.176 RESID 78 (V): CA 58.430 58.430 60.021 -1.591 RESID 78 (V): CB 32.700 32.700 35.124 -2.424 RESID 78 (V): H 8.240 8.240 7.949 0.291 RESID 79 (F): N 130.610 130.610 124.369 6.241 RESID 79 (F): CA 55.090 55.090 55.170 -0.080 RESID 79 (F): CB 41.590 41.590 41.925 -0.335 RESID 79 (F): H 9.540 9.540 8.023 1.517 RESID 80 (R): N 130.350 130.350 124.320 6.030 RESID 80 (R): CA 55.490 55.490 56.631 -1.141 RESID 80 (R): CB 29.520 29.520 30.576 -1.056 RESID 80 (R): H 8.810 8.810 8.607 0.203 RESID 81 (I): N 127.480 127.480 123.600 3.880 RESID 81 (I): CA 62.850 62.850 61.038 1.812 RESID 81 (I): CB 37.650 37.650 38.412 -0.762 RESID 81 (I): H 8.260 8.260 8.940 -0.680 RESID 82 (N): N 113.110 113.110 116.969 -3.859 RESID 82 (N): CA 55.630 55.630 52.023 3.607 RESID 82 (N): CB 43.210 43.210 40.601 2.609 RESID 82 (N): H 7.970 7.970 7.584 0.386 RESID 85 (V): N 118.090 118.090 120.397 -2.307 RESID 85 (V): CA 61.120 61.120 60.956 0.164 RESID 85 (V): CB 34.910 34.910 34.894 0.016 RESID 85 (V): H 7.840 7.840 7.215 0.625 RESID 86 (S): N 119.050 119.050 121.847 -2.797 RESID 86 (S): CA 57.100 57.100 57.104 -0.004 RESID 86 (S): CB 65.400 65.400 65.019 0.382 RESID 86 (S): H 8.240 8.240 8.046 0.194 RESID 87 (L): N 124.640 124.640 126.929 -2.289 RESID 87 (L): CA 53.750 53.750 54.088 -0.338 RESID 87 (L): CB 46.320 46.320 45.784 0.536 RESID 87 (L): H 9.130 9.130 7.678 1.452 RESID 88 (Y): N 118.740 118.740 118.814 -0.074 RESID 88 (Y): CA 55.080 55.080 56.126 -1.046 RESID 88 (Y): CB 42.630 42.630 40.990 1.640 RESID 88 (Y): H 8.740 8.740 7.941 0.799 RESID 89 (G): N 103.920 103.920 106.896 -2.976 RESID 89 (G): CA 43.250 43.250 43.573 -0.323 RESID 89 (G): H 7.720 7.720 8.341 -0.621 RESID 90 (L): N 117.530 117.530 122.419 -4.889 RESID 90 (L): CA 53.200 53.200 53.821 -0.621 RESID 90 (L): CB 45.810 45.810 44.794 1.016 RESID 90 (L): H 8.520 8.520 8.311 0.209 RESID 91 (L): N 120.670 120.670 118.463 2.207 RESID 91 (L): CA 53.590 53.590 53.593 -0.003 RESID 91 (L): CB 46.330 46.330 45.644 0.686 RESID 91 (L): H 9.250 9.250 7.976 1.274 RESID 92 (G): N 108.770 108.770 108.663 0.107 RESID 92 (G): CA 46.520 46.520 46.136 0.384 RESID 92 (G): H 8.480 8.480 8.681 -0.201 RESID 93 (A): N 126.760 126.760 121.087 5.673 RESID 93 (A): CA 49.890 49.890 51.049 -1.159 RESID 93 (A): CB 21.860 21.860 22.819 -0.959 RESID 93 (A): H 8.860 8.860 7.926 0.934 RESID 94 (G): N 107.510 107.510 107.194 0.316 RESID 94 (G): CA 42.760 42.760 44.218 -1.458 RESID 94 (G): H 8.880 8.880 8.388 0.492 RESID 95 (H): N 122.340 122.340 120.161 2.179 RESID 95 (H): CA 54.570 54.570 54.758 -0.188 RESID 95 (H): CB 32.700 32.700 33.206 -0.506 RESID 95 (H): H 9.200 9.200 8.465 0.735 RESID 96 (G): N 112.170 112.170 111.531 0.639 RESID 96 (G): CA 43.150 43.150 43.870 -0.720 RESID 96 (G): H 8.620 8.620 7.822 0.798 RESID 97 (K): N 120.580 120.580 123.517 -2.937 RESID 97 (K): CA 54.890 54.890 55.249 -0.359 RESID 97 (K): CB 35.560 35.560 37.199 -1.639 RESID 97 (K): H 9.010 9.010 8.964 0.046 RESID 98 (A): N 126.740 126.740 127.972 -1.232 RESID 98 (A): CA 50.020 50.020 50.585 -0.565 RESID 98 (A): CB 22.380 22.380 22.255 0.126 RESID 98 (A): H 9.120 9.120 8.786 0.334 RESID 99 (K): N 122.360 122.360 124.529 -2.169 RESID 99 (K): CA 55.090 55.090 55.516 -0.426 RESID 99 (K): CB 34.970 34.970 34.987 -0.017 RESID 99 (K): H 8.580 8.580 8.535 0.045 RESID 100 (F): N 121.170 121.170 124.443 -3.273 RESID 100 (F): CA 56.390 56.390 57.339 -0.949 RESID 100 (F): CB 42.110 42.110 40.770 1.340 RESID 100 (F): H 8.750 8.750 8.260 0.490 RESID 101 (S): N 117.280 117.280 116.045 1.235 RESID 101 (S): CA 57.070 57.070 57.293 -0.223 RESID 101 (S): CB 65.830 65.830 64.462 1.369 RESID 101 (S): H 8.990 8.990 7.092 1.898 RESID 102 (S): N 117.600 117.600 116.398 1.202 RESID 102 (S): CA 56.500 56.500 58.720 -2.220 RESID 102 (S): CB 67.540 67.540 63.813 3.727 RESID 102 (S): H 8.680 8.680 8.545 0.135 RESID 103 (I): N 114.980 114.980 123.886 -8.906 RESID 103 (I): CA 59.180 59.180 60.281 -1.101 RESID 103 (I): CB 40.550 40.550 40.709 -0.159 RESID 103 (I): H 7.700 7.700 8.372 -0.672 RESID 104 (F): N 123.710 123.710 122.520 1.190 RESID 104 (F): CA 53.190 53.190 57.576 -4.386 RESID 104 (F): CB 43.900 43.900 39.513 4.387 RESID 104 (F): H 8.590 8.590 8.499 0.091 RESID 105 (G): N 109.080 109.080 113.499 -4.419 RESID 105 (G): CA 45.420 45.420 44.422 0.998 RESID 105 (G): H 8.400 8.400 7.904 0.496 RESID 106 (Q): N 119.680 119.680 120.458 -0.778 RESID 106 (Q): CA 53.720 53.720 55.320 -1.600 RESID 106 (Q): CB 30.100 30.100 29.424 0.676 RESID 106 (Q): H 8.530 8.530 8.233 0.297 RESID 107 (S): N 119.160 119.160 117.825 1.335 RESID 107 (S): CA 57.360 57.360 57.919 -0.559 RESID 107 (S): CB 66.050 66.050 64.445 1.605 RESID 107 (S): H 8.800 8.800 8.462 0.338 RESID 108 (E): N 125.360 125.360 119.677 5.683 RESID 108 (E): CA 58.910 58.910 55.467 3.443 RESID 108 (E): CB 40.880 40.880 32.453 8.427 RESID 108 (E): H 8.960 8.960 8.616 0.344 RESID 109 (S): N 118.890 118.890 116.084 2.806 RESID 109 (S): CA 56.710 56.710 57.283 -0.573 RESID 109 (S): CB 66.180 66.180 65.061 1.119 RESID 109 (S): H 9.080 9.080 8.476 0.604 RESID 110 (R): N 119.830 119.830 124.632 -4.802 RESID 110 (R): CA 58.390 58.390 54.795 3.595 RESID 110 (R): CB 40.940 40.940 33.067 7.873 RESID 110 (R): H 8.850 8.850 8.309 0.541 RESID 111 (S): N 114.870 114.870 119.403 -4.533 RESID 111 (S): CA 57.290 57.290 56.696 0.594 RESID 111 (S): CB 66.110 66.110 66.176 -0.066 RESID 111 (S): H 8.740 8.740 8.574 0.166 RESID 112 (K): N 120.870 120.870 122.760 -1.890 RESID 112 (K): CA 55.150 55.150 54.823 0.327 RESID 112 (K): CB 36.330 36.330 35.929 0.401 RESID 112 (K): H 8.520 8.520 8.087 0.433 RESID 113 (T): N 121.390 121.390 113.633 7.757 RESID 113 (T): CA 61.250 61.250 60.812 0.438 RESID 113 (T): CB 70.010 70.010 70.523 -0.513 RESID 113 (T): H 8.440 8.440 8.341 0.099 RESID 114 (S): N 120.730 120.730 118.003 2.727 RESID 114 (S): CA 56.190 56.190 57.588 -1.398 RESID 114 (S): CB 66.380 66.380 65.571 0.809 RESID 114 (S): H 9.350 9.350 8.122 1.228 RESID 115 (L): N 121.540 121.540 126.235 -4.695 RESID 115 (L): CA 55.480 55.480 54.413 1.067 RESID 115 (L): CB 42.890 42.890 43.029 -0.139 RESID 115 (L): H 8.200 8.200 9.050 -0.850 RESID 116 (A): N 129.060 129.060 127.797 1.263 RESID 116 (A): CA 49.960 49.960 50.264 -0.304 RESID 116 (A): CB 20.310 20.310 22.551 -2.241 RESID 116 (A): H 8.600 8.600 8.823 -0.223 RESID 117 (Y): N 115.890 115.890 125.181 -9.291 RESID 117 (Y): CA 55.150 55.150 57.393 -2.243 RESID 117 (Y): CB 41.200 41.200 42.338 -1.138 RESID 117 (Y): H 8.450 8.450 8.173 0.277 RESID 118 (G): N 107.330 107.330 110.790 -3.460 RESID 118 (G): CA 45.940 45.940 44.513 1.427 RESID 118 (G): H 9.340 9.340 7.766 1.574 RESID 119 (A): N 118.880 118.880 119.283 -0.403 RESID 119 (A): CA 51.320 51.320 50.855 0.465 RESID 119 (A): CB 22.120 22.120 22.162 -0.042 RESID 119 (A): H 8.770 8.770 6.958 1.812 RESID 120 (G): N 105.730 105.730 105.529 0.201 RESID 120 (G): CA 45.650 45.650 45.131 0.519 RESID 120 (G): H 7.940 7.940 7.517 0.423 RESID 121 (L): N 115.480 115.480 114.290 1.190 RESID 121 (L): CA 52.980 52.980 53.395 -0.415 RESID 121 (L): CB 46.460 46.460 45.975 0.485 RESID 121 (L): H 9.010 9.010 8.238 0.772 RESID 122 (Q): N 112.530 112.530 119.709 -7.179 RESID 122 (Q): CA 54.780 54.780 54.831 -0.051 RESID 122 (Q): CB 31.400 31.400 33.420 -2.020 RESID 122 (Q): H 8.090 8.090 8.860 -0.770 RESID 123 (F): N 126.050 126.050 124.520 1.530 RESID 123 (F): CA 54.180 54.180 56.389 -2.209 RESID 123 (F): CB 42.560 42.560 42.728 -0.168 RESID 123 (F): H 10.020 10.020 8.786 1.234 RESID 124 (N): N 121.910 121.910 121.470 0.440 RESID 124 (N): CA 50.940 50.940 50.059 0.881 RESID 124 (N): CB 40.360 40.360 40.664 -0.304 RESID 124 (N): H 9.520 9.520 8.638 0.882 RESID 125 (P): CA 63.390 63.390 63.035 0.355 RESID 125 (P): CB 31.210 31.210 32.210 -1.000 RESID 126 (H): N 116.830 116.830 119.955 -3.125 RESID 126 (H): CA 54.110 54.110 56.987 -2.877 RESID 126 (H): CB 34.910 34.910 29.674 5.236 RESID 126 (H): H 7.630 7.630 8.284 -0.654 RESID 127 (P): CA 65.370 65.370 63.692 1.678 RESID 127 (P): CB 31.030 31.030 30.614 0.416 RESID 128 (N): N 114.680 114.680 117.605 -2.925 RESID 128 (N): CA 53.990 53.990 53.998 -0.008 RESID 128 (N): CB 40.550 40.550 41.051 -0.501 RESID 128 (N): H 10.460 10.460 8.160 2.300 RESID 129 (F): N 119.630 119.630 117.556 2.074 RESID 129 (F): CA 56.530 56.530 57.071 -0.541 RESID 129 (F): CB 44.310 44.310 42.944 1.367 RESID 129 (F): H 8.340 8.340 7.437 0.903 RESID 130 (V): N 123.000 123.000 120.094 2.906 RESID 130 (V): CA 60.340 60.340 61.670 -1.330 RESID 130 (V): CB 34.970 34.970 35.452 -0.482 RESID 130 (V): H 7.820 7.820 8.458 -0.638 RESID 131 (I): N 124.470 124.470 127.307 -2.837 RESID 131 (I): CA 60.210 60.210 59.268 0.942 RESID 131 (I): CB 39.510 39.510 41.703 -2.193 RESID 131 (I): H 8.830 8.830 8.920 -0.090 RESID 132 (D): N 130.700 130.700 129.575 1.125 RESID 132 (D): CA 53.530 53.530 53.046 0.484 RESID 132 (D): CB 47.620 47.620 44.571 3.049 RESID 132 (D): H 9.040 9.040 8.493 0.547 RESID 133 (A): N 126.900 126.900 128.845 -1.945 RESID 133 (A): CA 51.390 51.390 50.484 0.906 RESID 133 (A): CB 21.730 21.730 22.127 -0.397 RESID 133 (A): H 8.800 8.800 8.274 0.526 RESID 134 (S): N 113.760 113.760 118.173 -4.413 RESID 134 (S): CA 58.140 58.140 57.307 0.833 RESID 134 (S): CB 67.020 67.020 65.885 1.135 RESID 134 (S): H 9.160 9.160 8.404 0.756 RESID 135 (Y): N 118.500 118.500 119.762 -1.262 RESID 135 (Y): CA 55.690 55.690 55.630 0.060 RESID 135 (Y): CB 43.150 43.150 41.227 1.923 RESID 135 (Y): H 8.820 8.820 7.923 0.897 RESID 136 (E): N 126.290 126.290 118.377 7.913 RESID 136 (E): CA 53.530 53.530 54.673 -1.143 RESID 136 (E): CB 34.450 34.450 34.676 -0.226 RESID 136 (E): H 8.380 8.380 8.913 -0.533 RESID 137 (Y): N 123.630 123.630 123.565 0.065 RESID 137 (Y): CA 55.670 55.670 56.678 -1.008 RESID 137 (Y): CB 43.150 43.150 42.780 0.370 RESID 137 (Y): H 9.300 9.300 8.940 0.360 RESID 138 (S): N 118.300 118.300 121.540 -3.240 RESID 138 (S): CA 58.270 58.270 56.017 2.253 RESID 138 (S): CB 67.090 67.090 65.648 1.442 RESID 138 (S): H 7.980 7.980 8.471 -0.491 RESID 139 (K): N 127.450 127.450 127.200 0.250 RESID 139 (K): CA 55.160 55.160 55.839 -0.679 RESID 139 (K): CB 32.640 32.640 32.924 -0.284 RESID 139 (K): H 8.630 8.630 7.942 0.688 RESID 140 (L): N 129.650 129.650 126.106 3.544 RESID 140 (L): CA 52.500 52.500 53.417 -0.917 RESID 140 (L): CB 40.000 40.000 44.937 -4.937 RESID 140 (L): H 9.060 9.060 7.899 1.161 RESID 141 (D): N 121.470 121.470 124.190 -2.720 RESID 141 (D): CA 57.190 57.190 56.935 0.255 RESID 141 (D): CB 39.730 39.730 40.740 -1.010 RESID 141 (D): H 8.590 8.590 8.752 -0.162 RESID 142 (D): N 121.510 121.510 119.286 2.224 RESID 142 (D): CA 55.180 55.180 55.401 -0.221 RESID 142 (D): CB 41.090 41.090 41.183 -0.093 RESID 142 (D): H 8.430 8.430 8.357 0.073 RESID 143 (V): N 121.420 121.420 110.582 10.838 RESID 143 (V): CA 62.240 62.240 60.328 1.911 RESID 143 (V): CB 31.280 31.280 35.108 -3.829 RESID 143 (V): H 8.020 8.020 7.489 0.531 RESID 144 (K): N 127.950 127.950 122.305 5.645 RESID 144 (K): CA 55.440 55.440 54.612 0.828 RESID 144 (K): CB 32.640 32.640 33.521 -0.881 RESID 144 (K): H 8.660 8.660 8.206 0.454 RESID 145 (V): N 124.120 124.120 123.071 1.049 RESID 145 (V): CA 55.910 55.910 60.332 -4.422 RESID 145 (V): CB 32.570 32.570 33.861 -1.291 RESID 145 (V): H 8.720 8.720 7.462 1.258 RESID 146 (G): N 116.240 116.240 114.977 1.263 RESID 146 (G): CA 44.080 44.080 44.340 -0.260 RESID 146 (G): H 8.400 8.400 8.450 -0.050 RESID 147 (T): N 124.620 124.620 115.677 8.943 RESID 147 (T): CA 61.450 61.450 59.601 1.849 RESID 147 (T): CB 70.260 70.260 71.260 -1.000 RESID 147 (T): H 9.080 9.080 8.724 0.356 RESID 148 (W): N 124.790 124.790 124.816 -0.026 RESID 148 (W): CA 54.770 54.770 56.310 -1.540 RESID 148 (W): CB 33.090 33.090 33.886 -0.796 RESID 148 (W): H 8.510 8.510 9.507 -0.997 RESID 149 (M): N 118.880 118.880 120.965 -2.085 RESID 149 (M): CA 54.540 54.540 54.719 -0.179 RESID 149 (M): CB 34.640 34.640 36.139 -1.499 RESID 149 (M): H 9.150 9.150 9.426 -0.276 RESID 150 (L): N 122.830 122.830 125.051 -2.221 RESID 150 (L): CA 54.100 54.100 53.778 0.322 RESID 150 (L): CB 45.800 45.800 45.575 0.225 RESID 150 (L): H 8.480 8.480 8.136 0.344 RESID 151 (G): N 112.730 112.730 111.585 1.145 RESID 151 (G): CA 45.940 45.940 45.747 0.193 RESID 151 (G): H 9.820 9.820 8.129 1.691 RESID 152 (A): N 119.460 119.460 119.974 -0.514 RESID 152 (A): CA 49.760 49.760 50.849 -1.089 RESID 152 (A): CB 22.700 22.700 22.840 -0.140 RESID 152 (A): H 8.840 8.840 8.129 0.711 RESID 153 (G): N 104.360 104.360 106.738 -2.378 RESID 153 (G): CA 46.440 46.440 44.450 1.990 RESID 153 (G): H 8.540 8.540 8.510 0.030 RESID 154 (Y): N 120.680 120.680 119.905 0.775 RESID 154 (Y): CA 55.370 55.370 56.381 -1.011 RESID 154 (Y): CB 44.250 44.250 42.259 1.991 RESID 154 (Y): H 8.310 8.310 7.952 0.358 RESID 155 (R): N 127.050 127.050 126.385 0.665 RESID 155 (R): CA 53.480 53.480 55.064 -1.584 RESID 155 (R): CB 32.160 32.160 30.871 1.289 RESID 155 (R): H 7.640 7.640 7.604 0.036 N HA C CA CB H RESID 3 (E): -2.240 ----- ----- 0.019 -0.596 -0.861 RESID 4 (S): 2.186 ----- ----- -0.400 -0.557 0.338 RESID 5 (S): 2.206 ----- ----- 0.292 0.587 0.726 RESID 6 (I): 3.064 ----- ----- -4.993 -8.279 1.186 RESID 7 (S): 1.417 ----- ----- -0.239 -0.598 0.596 RESID 8 (I): -0.419 ----- ----- -0.430 -1.440 -0.064 RESID 9 (G): 1.439 ----- ----- -0.199 ----- 1.331 RESID 10 (Y): 2.351 ----- ----- -0.020 -0.299 0.888 RESID 11 (A): 1.399 ----- ----- -1.222 0.071 -1.112 RESID 12 (Q): -3.884 ----- ----- 0.006 -1.053 -0.330 RESID 13 (S): 5.511 ----- ----- 0.779 -2.671 0.263 RESID 14 (R): 2.973 ----- ----- 0.137 -1.190 -0.157 RESID 15 (V): -4.506 ----- ----- -0.421 -1.489 -0.137 RESID 16 (K): -0.989 ----- ----- -1.091 1.574 0.279 RESID 17 (E): -3.376 ----- ----- -0.622 1.703 -0.363 RESID 18 (D): -0.109 ----- ----- 3.131 -6.596 -0.386 RESID 19 (G): 5.888 ----- ----- -0.842 ----- 0.741 RESID 20 (Y): -5.000 ----- ----- 1.891 3.833 -0.060 RESID 21 (K): 3.634 ----- ----- -0.500 -3.547 -0.822 RESID 22 (L): 1.112 ----- ----- 1.253 -1.779 0.392 RESID 23 (D): 1.015 ----- ----- -1.689 -3.136 -0.057 RESID 24 (K): 1.006 ----- ----- 1.014 -1.650 1.273 RESID 25 (N): 3.443 ----- ----- 4.263 2.280 0.096 RESID 26 (P): ----- ----- ----- 0.776 -2.260 ----- RESID 27 (R): 3.705 ----- ----- -0.069 -0.006 -0.110 RESID 28 (G): 5.584 ----- ----- 1.599 ----- 1.076 RESID 29 (F): 4.313 ----- ----- -1.813 0.702 0.029 RESID 30 (N): -3.672 ----- ----- -2.437 5.205 0.189 RESID 31 (L): 1.778 ----- ----- 0.115 0.651 0.745 RESID 32 (K): -0.287 ----- ----- 1.121 -0.925 0.964 RESID 33 (Y): 1.789 ----- ----- -1.235 -0.022 0.365 RESID 34 (R): 8.930 ----- ----- -1.837 0.367 0.331 RESID 35 (Y): 3.163 ----- ----- -0.426 -0.002 0.811 RESID 39 (N): 13.271 ----- ----- 0.558 0.771 -0.757 RESID 40 (D): -0.556 ----- ----- 2.052 2.858 0.998 RESID 41 (W): 5.722 ----- ----- 0.002 3.411 1.517 RESID 42 (G): -1.278 ----- ----- 1.977 ----- 0.236 RESID 43 (V): -2.342 ----- ----- -2.075 0.720 1.176 RESID 44 (I): -0.393 ----- ----- -1.506 1.806 0.981 RESID 45 (G): -3.070 ----- ----- -0.678 ----- 0.483 RESID 46 (S): -3.901 ----- ----- -0.695 -1.628 0.384 RESID 47 (F): -3.100 ----- ----- -1.077 -0.379 0.270 RESID 48 (A): 2.500 ----- ----- 0.660 -1.387 0.880 RESID 49 (Q): -7.462 ----- ----- -0.425 -1.769 -0.524 RESID 50 (T): -1.366 ----- ----- -0.737 -1.220 0.201 RESID 51 (R): -1.953 ----- ----- 1.389 0.862 0.511 RESID 52 (R): 0.121 ----- ----- 1.866 -1.413 0.202 RESID 53 (G): -6.192 ----- ----- -1.439 ----- -0.741 RESID 54 (F): -0.070 ----- ----- -1.267 -12.183 -0.274 RESID 55 (E): 2.588 ----- ----- -0.481 2.732 1.384 RESID 56 (E): -0.451 ----- ----- -0.947 -0.159 -0.133 RESID 57 (S): 1.077 ----- ----- -2.681 -1.291 0.184 RESID 58 (V): 1.868 ----- ----- -3.616 -2.879 0.116 RESID 59 (D): -3.640 ----- ----- 1.348 0.993 0.472 RESID 60 (G): -1.503 ----- ----- 0.646 ----- 0.707 RESID 61 (F): 0.713 ----- ----- -1.095 0.742 -0.213 RESID 62 (K): -2.960 ----- ----- 1.563 -1.695 0.644 RESID 63 (L): 1.909 ----- ----- -0.946 -0.215 0.339 RESID 64 (I): 0.785 ----- ----- -1.842 0.771 0.289 RESID 65 (D): -1.994 ----- ----- 1.001 -1.977 -0.655 RESID 66 (G): -0.472 ----- ----- -0.010 ----- 0.488 RESID 67 (D): -0.328 ----- ----- 1.550 -10.986 -0.069 RESID 68 (F): 8.427 ----- ----- -1.308 -1.520 -0.294 RESID 69 (K): 4.740 ----- ----- -0.430 0.938 -0.169 RESID 70 (Y): -2.133 ----- ----- -1.194 -2.111 0.294 RESID 71 (Y): 0.714 ----- ----- -0.764 0.804 0.307 RESID 72 (S): -0.252 ----- ----- -0.481 -0.746 0.627 RESID 73 (V): 4.393 ----- ----- 0.355 -1.853 0.221 RESID 74 (T): -2.433 ----- ----- -2.531 1.963 1.012 RESID 75 (A): -6.766 ----- ----- 0.664 -0.381 0.526 RESID 76 (G): -2.951 ----- ----- 1.150 ----- 0.758 RESID 77 (P): ----- ----- ----- -1.097 -0.640 ----- RESID 78 (V): -5.176 ----- ----- -1.591 -2.424 0.291 RESID 79 (F): 6.241 ----- ----- -0.080 -0.335 1.517 RESID 80 (R): 6.030 ----- ----- -1.141 -1.056 0.203 RESID 81 (I): 3.880 ----- ----- 1.812 -0.762 -0.680 RESID 82 (N): -3.859 ----- ----- 3.607 2.609 0.386 RESID 85 (V): -2.307 ----- ----- 0.164 0.016 0.625 RESID 86 (S): -2.797 ----- ----- -0.004 0.382 0.194 RESID 87 (L): -2.289 ----- ----- -0.338 0.536 1.452 RESID 88 (Y): -0.074 ----- ----- -1.046 1.640 0.799 RESID 89 (G): -2.976 ----- ----- -0.323 ----- -0.621 RESID 90 (L): -4.889 ----- ----- -0.621 1.016 0.209 RESID 91 (L): 2.207 ----- ----- -0.003 0.686 1.274 RESID 92 (G): 0.107 ----- ----- 0.384 ----- -0.201 RESID 93 (A): 5.673 ----- ----- -1.159 -0.959 0.934 RESID 94 (G): 0.316 ----- ----- -1.458 ----- 0.492 RESID 95 (H): 2.179 ----- ----- -0.188 -0.506 0.735 RESID 96 (G): 0.639 ----- ----- -0.720 ----- 0.798 RESID 97 (K): -2.937 ----- ----- -0.359 -1.639 0.046 RESID 98 (A): -1.232 ----- ----- -0.565 0.126 0.334 RESID 99 (K): -2.169 ----- ----- -0.426 -0.017 0.045 RESID 100 (F): -3.273 ----- ----- -0.949 1.340 0.490 RESID 101 (S): 1.235 ----- ----- -0.223 1.369 1.898 RESID 102 (S): 1.202 ----- ----- -2.220 3.727 0.135 RESID 103 (I): -8.906 ----- ----- -1.101 -0.159 -0.672 RESID 104 (F): 1.190 ----- ----- -4.386 4.387 0.091 RESID 105 (G): -4.419 ----- ----- 0.998 ----- 0.496 RESID 106 (Q): -0.778 ----- ----- -1.600 0.676 0.297 RESID 107 (S): 1.335 ----- ----- -0.559 1.605 0.338 RESID 108 (E): 5.683 ----- ----- 3.443 8.427 0.344 RESID 109 (S): 2.806 ----- ----- -0.573 1.119 0.604 RESID 110 (R): -4.802 ----- ----- 3.595 7.873 0.541 RESID 111 (S): -4.533 ----- ----- 0.594 -0.066 0.166 RESID 112 (K): -1.890 ----- ----- 0.327 0.401 0.433 RESID 113 (T): 7.757 ----- ----- 0.438 -0.513 0.099 RESID 114 (S): 2.727 ----- ----- -1.398 0.809 1.228 RESID 115 (L): -4.695 ----- ----- 1.067 -0.139 -0.850 RESID 116 (A): 1.263 ----- ----- -0.304 -2.241 -0.223 RESID 117 (Y): -9.291 ----- ----- -2.243 -1.138 0.277 RESID 118 (G): -3.460 ----- ----- 1.427 ----- 1.574 RESID 119 (A): -0.403 ----- ----- 0.465 -0.042 1.812 RESID 120 (G): 0.201 ----- ----- 0.519 ----- 0.423 RESID 121 (L): 1.190 ----- ----- -0.415 0.485 0.772 RESID 122 (Q): -7.179 ----- ----- -0.051 -2.020 -0.770 RESID 123 (F): 1.530 ----- ----- -2.209 -0.168 1.234 RESID 124 (N): 0.440 ----- ----- 0.881 -0.304 0.882 RESID 125 (P): ----- ----- ----- 0.355 -1.000 ----- RESID 126 (H): -3.125 ----- ----- -2.877 5.236 -0.654 RESID 127 (P): ----- ----- ----- 1.678 0.416 ----- RESID 128 (N): -2.925 ----- ----- -0.008 -0.501 2.300 RESID 129 (F): 2.074 ----- ----- -0.541 1.367 0.903 RESID 130 (V): 2.906 ----- ----- -1.330 -0.482 -0.638 RESID 131 (I): -2.837 ----- ----- 0.942 -2.193 -0.090 RESID 132 (D): 1.125 ----- ----- 0.484 3.049 0.547 RESID 133 (A): -1.945 ----- ----- 0.906 -0.397 0.526 RESID 134 (S): -4.413 ----- ----- 0.833 1.135 0.756 RESID 135 (Y): -1.262 ----- ----- 0.060 1.923 0.897 RESID 136 (E): 7.913 ----- ----- -1.143 -0.226 -0.533 RESID 137 (Y): 0.065 ----- ----- -1.008 0.370 0.360 RESID 138 (S): -3.240 ----- ----- 2.253 1.442 -0.491 RESID 139 (K): 0.250 ----- ----- -0.679 -0.284 0.688 RESID 140 (L): 3.544 ----- ----- -0.917 -4.937 1.161 RESID 141 (D): -2.720 ----- ----- 0.255 -1.010 -0.162 RESID 142 (D): 2.224 ----- ----- -0.221 -0.093 0.073 RESID 143 (V): 10.838 ----- ----- 1.911 -3.829 0.531 RESID 144 (K): 5.645 ----- ----- 0.828 -0.881 0.454 RESID 145 (V): 1.049 ----- ----- -4.422 -1.291 1.258 RESID 146 (G): 1.263 ----- ----- -0.260 ----- -0.050 RESID 147 (T): 8.943 ----- ----- 1.849 -1.000 0.356 RESID 148 (W): -0.026 ----- ----- -1.540 -0.796 -0.997 RESID 149 (M): -2.085 ----- ----- -0.179 -1.499 -0.276 RESID 150 (L): -2.221 ----- ----- 0.322 0.225 0.344 RESID 151 (G): 1.145 ----- ----- 0.193 ----- 1.691 RESID 152 (A): -0.514 ----- ----- -1.089 -0.140 0.711 RESID 153 (G): -2.378 ----- ----- 1.990 ----- 0.030 RESID 154 (Y): 0.775 ----- ----- -1.011 1.991 0.358 RESID 155 (R): 0.665 ----- ----- -1.584 1.289 0.036 DATA CS_STAT_INFO N RMS: 3.784 ppm Count: 145 Average Difference: -0.208 +/- 3.792 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 149 Average Difference: 0.195 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 2.608 ppm Count: 129 Average Difference: 0.198 +/- 2.610 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 145 Average Difference: -0.356 +/- 0.635 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 108.845 3.435 RESID 2 (G): CA 44.830 44.830 44.591 0.239 RESID 2 (G): H 8.460 8.460 7.910 0.550 RESID 3 (E): N 118.460 118.460 120.763 -2.303 RESID 3 (E): CA 56.840 56.840 56.924 -0.084 RESID 3 (E): CB 29.980 29.980 30.349 -0.369 RESID 3 (E): H 7.630 7.630 8.347 -0.717 RESID 4 (S): N 119.000 119.000 117.436 1.564 RESID 4 (S): CA 57.280 57.280 57.222 0.058 RESID 4 (S): CB 65.860 65.860 65.037 0.823 RESID 4 (S): H 8.820 8.820 8.367 0.453 RESID 5 (S): N 118.300 118.300 118.738 -0.438 RESID 5 (S): CA 57.560 57.560 57.247 0.313 RESID 5 (S): CB 65.480 65.480 65.150 0.331 RESID 5 (S): H 8.700 8.700 8.142 0.558 RESID 6 (I): N 123.240 123.240 125.622 -2.382 RESID 6 (I): CA 54.110 54.110 59.451 -5.341 RESID 6 (I): CB 33.870 33.870 39.241 -5.371 RESID 6 (I): H 9.080 9.080 8.065 1.015 RESID 7 (S): N 116.100 116.100 121.680 -5.580 RESID 7 (S): CA 57.130 57.130 57.625 -0.495 RESID 7 (S): CB 65.710 65.710 65.666 0.044 RESID 7 (S): H 8.570 8.570 8.927 -0.357 RESID 8 (I): N 114.140 114.140 117.569 -3.429 RESID 8 (I): CA 58.460 58.460 58.588 -0.128 RESID 8 (I): CB 40.880 40.880 42.428 -1.548 RESID 8 (I): H 8.300 8.300 8.506 -0.206 RESID 9 (G): N 109.200 109.200 107.949 1.251 RESID 9 (G): CA 45.550 45.550 45.730 -0.180 RESID 9 (G): H 9.060 9.060 7.786 1.274 RESID 10 (Y): N 121.410 121.410 119.110 2.300 RESID 10 (Y): CA 56.970 56.970 57.239 -0.269 RESID 10 (Y): CB 41.520 41.520 41.583 -0.063 RESID 10 (Y): H 8.870 8.870 7.962 0.908 RESID 11 (A): N 125.250 125.250 123.192 2.058 RESID 11 (A): CA 48.740 48.740 50.032 -1.292 RESID 11 (A): CB 21.610 21.610 22.042 -0.432 RESID 11 (A): H 7.210 7.210 8.327 -1.117 RESID 12 (Q): N 119.180 119.180 120.817 -1.637 RESID 12 (Q): CA 54.690 54.690 54.120 0.570 RESID 12 (Q): CB 32.000 32.000 33.041 -1.042 RESID 12 (Q): H 8.330 8.330 8.650 -0.320 RESID 13 (S): N 122.790 122.790 116.210 6.580 RESID 13 (S): CA 57.780 57.780 57.265 0.515 RESID 13 (S): CB 64.540 64.540 66.960 -2.420 RESID 13 (S): H 8.610 8.610 8.831 -0.221 RESID 14 (R): N 121.140 121.140 120.135 1.005 RESID 14 (R): CA 54.960 54.960 55.258 -0.298 RESID 14 (R): CB 32.370 32.370 33.584 -1.214 RESID 14 (R): H 8.520 8.520 8.577 -0.057 RESID 15 (V): N 115.890 115.890 119.803 -3.913 RESID 15 (V): CA 60.970 60.970 61.550 -0.580 RESID 15 (V): CB 34.320 34.320 34.895 -0.575 RESID 15 (V): H 8.440 8.440 8.570 -0.130 RESID 16 (K): N 126.010 126.010 125.498 0.512 RESID 16 (K): CA 55.120 55.120 55.832 -0.712 RESID 16 (K): CB 34.350 34.350 32.327 2.023 RESID 16 (K): H 8.850 8.850 8.433 0.417 RESID 17 (E): N 119.140 119.140 123.633 -4.493 RESID 17 (E): CA 54.460 54.460 54.701 -0.241 RESID 17 (E): CB 33.430 33.430 31.385 2.045 RESID 17 (E): H 8.030 8.030 8.612 -0.582 RESID 18 (D): N 120.280 120.280 120.446 -0.166 RESID 18 (D): CA 56.500 56.500 54.641 1.859 RESID 18 (D): CB 33.780 33.780 41.142 -7.362 RESID 18 (D): H 8.120 8.120 8.612 -0.492 RESID 19 (G): N 118.750 118.750 109.837 8.913 RESID 19 (G): CA 44.130 44.130 44.743 -0.613 RESID 19 (G): H 8.430 8.430 8.378 0.052 RESID 20 (Y): N 117.080 117.080 124.268 -7.188 RESID 20 (Y): CA 60.940 60.940 58.120 2.820 RESID 20 (Y): CB 42.010 42.010 38.109 3.901 RESID 20 (Y): H 8.610 8.610 8.682 -0.072 RESID 21 (K): N 127.240 127.240 125.619 1.621 RESID 21 (K): CA 56.760 56.760 57.285 -0.525 RESID 21 (K): CB 29.100 29.100 32.501 -3.401 RESID 21 (K): H 7.970 7.970 8.914 -0.944 RESID 22 (L): N 122.270 122.270 122.138 0.132 RESID 22 (L): CA 59.170 59.170 57.654 1.516 RESID 22 (L): CB 40.030 40.030 41.019 -0.989 RESID 22 (L): H 8.370 8.370 8.205 0.165 RESID 23 (D): N 114.790 114.790 113.851 0.939 RESID 23 (D): CA 51.840 51.840 53.351 -1.511 RESID 23 (D): CB 37.730 37.730 40.927 -3.197 RESID 23 (D): H 8.210 8.210 8.194 0.016 RESID 24 (K): N 115.470 115.470 114.122 1.348 RESID 24 (K): CA 58.860 58.860 57.805 1.055 RESID 24 (K): CB 28.330 28.330 30.531 -2.201 RESID 24 (K): H 9.230 9.230 8.033 1.197 RESID 25 (N): N 121.610 121.610 118.605 3.005 RESID 25 (N): CA 54.430 54.430 49.958 4.472 RESID 25 (N): CB 42.500 42.500 39.579 2.921 RESID 25 (N): H 8.150 8.150 7.987 0.163 RESID 26 (P): CA 63.340 63.340 62.861 0.479 RESID 26 (P): CB 30.940 30.940 33.296 -2.356 RESID 27 (R): N 120.730 120.730 117.855 2.875 RESID 27 (R): CA 54.340 54.340 55.021 -0.681 RESID 27 (R): CB 33.500 33.500 33.595 -0.095 RESID 27 (R): H 8.290 8.290 8.154 0.136 RESID 28 (G): N 112.000 112.000 107.540 4.460 RESID 28 (G): CA 46.940 46.940 45.057 1.883 RESID 28 (G): H 8.810 8.810 7.849 0.961 RESID 29 (F): N 121.230 121.230 116.655 4.575 RESID 29 (F): CA 55.230 55.230 57.100 -1.870 RESID 29 (F): CB 43.700 43.700 43.045 0.655 RESID 29 (F): H 8.470 8.470 8.429 0.041 RESID 30 (N): N 117.250 117.250 120.307 -3.057 RESID 30 (N): CA 50.220 50.220 52.716 -2.496 RESID 30 (N): CB 45.810 45.810 40.544 5.266 RESID 30 (N): H 8.630 8.630 8.380 0.250 RESID 31 (L): N 128.180 128.180 126.817 1.363 RESID 31 (L): CA 53.930 53.930 53.917 0.013 RESID 31 (L): CB 45.810 45.810 44.456 1.354 RESID 31 (L): H 9.080 9.080 8.807 0.273 RESID 32 (K): N 119.980 119.980 121.829 -1.849 RESID 32 (K): CA 55.730 55.730 54.734 0.996 RESID 32 (K): CB 36.070 36.070 36.933 -0.863 RESID 32 (K): H 8.780 8.780 8.565 0.215 RESID 33 (Y): N 121.500 121.500 119.657 1.843 RESID 33 (Y): CA 55.830 55.830 55.449 0.381 RESID 33 (Y): CB 42.110 42.110 41.724 0.386 RESID 33 (Y): H 8.640 8.640 7.916 0.724 RESID 34 (R): N 128.980 128.980 121.185 7.795 RESID 34 (R): CA 52.690 52.690 54.861 -2.171 RESID 34 (R): CB 34.320 34.320 33.777 0.543 RESID 34 (R): H 8.830 8.830 8.467 0.363 RESID 35 (Y): N 124.820 124.820 126.415 -1.595 RESID 35 (Y): CA 56.640 56.640 56.935 -0.295 RESID 35 (Y): CB 41.980 41.980 40.853 1.127 RESID 35 (Y): H 8.840 8.840 8.174 0.666 RESID 39 (N): N 127.690 127.690 118.108 9.582 RESID 39 (N): CA 54.850 54.850 54.354 0.496 RESID 39 (N): CB 38.290 38.290 38.049 0.241 RESID 39 (N): H 7.990 7.990 8.763 -0.773 RESID 40 (D): N 115.200 115.200 116.766 -1.566 RESID 40 (D): CA 55.210 55.210 53.011 2.199 RESID 40 (D): CB 44.010 44.010 42.112 1.898 RESID 40 (D): H 8.370 8.370 7.945 0.425 RESID 41 (W): N 124.210 124.210 118.681 5.529 RESID 41 (W): CA 55.840 55.840 56.178 -0.338 RESID 41 (W): CB 33.540 33.540 30.365 3.175 RESID 41 (W): H 9.130 9.130 7.298 1.832 RESID 42 (G): N 107.800 107.800 105.870 1.930 RESID 42 (G): CA 45.870 45.870 44.986 0.884 RESID 42 (G): H 8.610 8.610 8.105 0.505 RESID 43 (V): N 116.260 116.260 119.205 -2.945 RESID 43 (V): CA 58.980 58.980 59.339 -0.359 RESID 43 (V): CB 35.430 35.430 35.373 0.056 RESID 43 (V): H 8.880 8.880 7.891 0.989 RESID 44 (I): N 124.720 124.720 121.178 3.542 RESID 44 (I): CA 58.390 58.390 58.453 -0.063 RESID 44 (I): CB 42.890 42.890 40.935 1.954 RESID 44 (I): H 9.110 9.110 8.053 1.057 RESID 45 (G): N 110.610 110.610 108.420 2.190 RESID 45 (G): CA 43.150 43.150 43.784 -0.634 RESID 45 (G): H 8.910 8.910 7.259 1.651 RESID 46 (S): N 116.210 116.210 118.649 -2.439 RESID 46 (S): CA 56.250 56.250 56.169 0.081 RESID 46 (S): CB 63.720 63.720 64.960 -1.240 RESID 46 (S): H 9.250 9.250 8.536 0.714 RESID 47 (F): N 126.400 126.400 127.609 -1.209 RESID 47 (F): CA 55.090 55.090 56.408 -1.318 RESID 47 (F): CB 42.560 42.560 43.253 -0.693 RESID 47 (F): H 8.940 8.940 8.821 0.119 RESID 48 (A): N 131.930 131.930 123.981 7.949 RESID 48 (A): CA 50.350 50.350 51.046 -0.696 RESID 48 (A): CB 21.280 21.280 23.097 -1.817 RESID 48 (A): H 8.790 8.790 8.608 0.182 RESID 49 (Q): N 116.070 116.070 119.454 -3.384 RESID 49 (Q): CA 54.110 54.110 54.937 -0.827 RESID 49 (Q): CB 31.140 31.140 33.424 -2.284 RESID 49 (Q): H 7.720 7.720 8.415 -0.695 RESID 50 (T): N 115.990 115.990 113.576 2.414 RESID 50 (T): CA 59.270 59.270 59.887 -0.617 RESID 50 (T): CB 70.980 70.980 71.734 -0.754 RESID 50 (T): H 9.470 9.470 9.328 0.142 RESID 51 (R): N 117.600 117.600 119.925 -2.325 RESID 51 (R): CA 55.350 55.350 55.212 0.137 RESID 51 (R): CB 33.610 33.610 33.541 0.069 RESID 51 (R): H 8.600 8.600 8.308 0.292 RESID 52 (R): N 121.400 121.400 122.776 -1.376 RESID 52 (R): CA 56.910 56.910 55.236 1.674 RESID 52 (R): CB 29.370 29.370 30.793 -1.423 RESID 52 (R): H 8.380 8.380 8.046 0.334 RESID 53 (G): N 111.040 111.040 116.053 -5.013 RESID 53 (G): CA 45.190 45.190 46.817 -1.627 RESID 53 (G): H 8.330 8.330 8.917 -0.587 RESID 54 (F): N 119.210 119.210 115.511 3.699 RESID 54 (F): CA 55.670 55.670 56.093 -0.423 RESID 54 (F): CB 29.220 29.220 40.241 -11.021 RESID 54 (F): H 7.720 7.720 7.680 0.040 RESID 55 (E): N 123.470 123.470 119.977 3.493 RESID 55 (E): CA 55.580 55.580 57.310 -1.730 RESID 55 (E): CB 32.920 32.920 30.389 2.531 RESID 55 (E): H 8.400 8.400 8.552 -0.152 RESID 56 (E): N 121.950 121.950 120.244 1.706 RESID 56 (E): CA 56.690 56.690 55.943 0.747 RESID 56 (E): CB 29.450 29.450 29.734 -0.284 RESID 56 (E): H 8.500 8.500 8.521 -0.021 RESID 57 (S): N 123.330 123.330 120.558 2.772 RESID 57 (S): CA 55.090 55.090 57.342 -2.252 RESID 57 (S): CB 64.890 64.890 65.617 -0.727 RESID 57 (S): H 8.640 8.640 8.689 -0.049 RESID 58 (V): N 122.060 122.060 121.493 0.567 RESID 58 (V): CA 57.660 57.660 62.168 -4.508 RESID 58 (V): CB 31.640 31.640 34.414 -2.774 RESID 58 (V): H 8.480 8.480 8.408 0.072 RESID 59 (D): N 123.390 123.390 125.441 -2.051 RESID 59 (D): CA 54.960 54.960 53.489 1.471 RESID 59 (D): CB 42.840 42.840 41.628 1.212 RESID 59 (D): H 9.360 9.360 8.759 0.601 RESID 60 (G): N 105.230 105.230 105.500 -0.270 RESID 60 (G): CA 45.130 45.130 44.139 0.991 RESID 60 (G): H 8.210 8.210 7.288 0.922 RESID 61 (F): N 121.440 121.440 118.283 3.157 RESID 61 (F): CA 57.330 57.330 56.411 0.919 RESID 61 (F): CB 39.420 39.420 37.741 1.679 RESID 61 (F): H 8.330 8.330 8.279 0.051 RESID 62 (K): N 119.870 119.870 124.077 -4.207 RESID 62 (K): CA 56.340 56.340 54.715 1.625 RESID 62 (K): CB 33.850 33.850 35.438 -1.588 RESID 62 (K): H 8.480 8.480 8.160 0.320 RESID 63 (L): N 125.160 125.160 123.165 1.995 RESID 63 (L): CA 56.220 56.220 57.334 -1.114 RESID 63 (L): CB 41.520 41.520 41.883 -0.363 RESID 63 (L): H 8.910 8.910 8.535 0.375 RESID 64 (I): N 119.660 119.660 119.854 -0.194 RESID 64 (I): CA 62.420 62.420 64.368 -1.948 RESID 64 (I): CB 37.700 37.700 36.868 0.832 RESID 64 (I): H 8.210 8.210 8.025 0.185 RESID 65 (D): N 117.080 117.080 117.659 -0.579 RESID 65 (D): CA 57.420 57.420 55.366 2.054 RESID 65 (D): CB 38.350 38.350 39.205 -0.855 RESID 65 (D): H 7.710 7.710 7.931 -0.221 RESID 66 (G): N 106.440 106.440 107.071 -0.631 RESID 66 (G): CA 45.170 45.170 44.595 0.575 RESID 66 (G): H 7.920 7.920 7.546 0.374 RESID 67 (D): N 118.490 118.490 120.421 -1.931 RESID 67 (D): CA 57.340 57.340 54.552 2.788 RESID 67 (D): CB 29.870 29.870 40.803 -10.933 RESID 67 (D): H 7.820 7.820 7.752 0.068 RESID 68 (F): N 125.320 125.320 116.204 9.116 RESID 68 (F): CA 56.090 56.090 57.108 -1.018 RESID 68 (F): CB 41.940 41.940 43.193 -1.253 RESID 68 (F): H 8.310 8.310 8.119 0.191 RESID 69 (K): N 124.770 124.770 120.051 4.719 RESID 69 (K): CA 54.880 54.880 55.307 -0.427 RESID 69 (K): CB 36.920 36.920 35.527 1.393 RESID 69 (K): H 8.730 8.730 8.606 0.124 RESID 70 (Y): N 123.740 123.740 125.467 -1.727 RESID 70 (Y): CA 55.540 55.540 56.651 -1.111 RESID 70 (Y): CB 40.150 40.150 42.603 -2.453 RESID 70 (Y): H 8.680 8.680 8.367 0.313 RESID 71 (Y): N 123.920 123.920 121.775 2.145 RESID 71 (Y): CA 54.500 54.500 55.560 -1.060 RESID 71 (Y): CB 42.420 42.420 41.301 1.119 RESID 71 (Y): H 8.620 8.620 7.535 1.085 RESID 72 (S): N 113.820 113.820 114.380 -0.560 RESID 72 (S): CA 56.320 56.320 57.292 -0.972 RESID 72 (S): CB 65.790 65.790 66.977 -1.187 RESID 72 (S): H 8.800 8.800 8.378 0.422 RESID 73 (V): N 119.260 119.260 122.975 -3.715 RESID 73 (V): CA 60.730 60.730 59.822 0.908 RESID 73 (V): CB 33.870 33.870 34.588 -0.718 RESID 73 (V): H 8.170 8.170 8.055 0.115 RESID 74 (T): N 115.360 115.360 119.496 -4.136 RESID 74 (T): CA 59.040 59.040 59.582 -0.542 RESID 74 (T): CB 73.250 73.250 72.077 1.173 RESID 74 (T): H 9.200 9.200 8.218 0.982 RESID 75 (A): N 119.330 119.330 122.437 -3.107 RESID 75 (A): CA 51.390 51.390 51.520 -0.130 RESID 75 (A): CB 22.380 22.380 22.092 0.288 RESID 75 (A): H 9.130 9.130 8.503 0.627 RESID 76 (G): N 103.130 103.130 106.627 -3.497 RESID 76 (G): CA 45.900 45.900 44.710 1.190 RESID 76 (G): H 8.760 8.760 7.916 0.844 RESID 77 (P): CA 61.250 61.250 62.590 -1.340 RESID 77 (P): CB 32.590 32.590 33.088 -0.498 RESID 78 (V): N 115.250 115.250 119.014 -3.764 RESID 78 (V): CA 58.430 58.430 61.543 -3.113 RESID 78 (V): CB 32.700 32.700 34.958 -2.258 RESID 78 (V): H 8.240 8.240 8.335 -0.095 RESID 79 (F): N 130.610 130.610 128.253 2.357 RESID 79 (F): CA 55.090 55.090 56.168 -1.078 RESID 79 (F): CB 41.590 41.590 43.179 -1.589 RESID 79 (F): H 9.540 9.540 8.460 1.080 RESID 80 (R): N 130.350 130.350 127.835 2.515 RESID 80 (R): CA 55.490 55.490 56.696 -1.206 RESID 80 (R): CB 29.520 29.520 30.400 -0.880 RESID 80 (R): H 8.810 8.810 8.234 0.576 RESID 81 (I): N 127.480 127.480 127.352 0.128 RESID 81 (I): CA 62.850 62.850 62.281 0.570 RESID 81 (I): CB 37.650 37.650 39.154 -1.504 RESID 81 (I): H 8.260 8.260 9.004 -0.744 RESID 82 (N): N 113.110 113.110 117.435 -4.325 RESID 82 (N): CA 55.630 55.630 51.524 4.106 RESID 82 (N): CB 43.210 43.210 39.797 3.413 RESID 82 (N): H 7.970 7.970 7.579 0.391 RESID 85 (V): N 118.090 118.090 120.907 -2.817 RESID 85 (V): CA 61.120 61.120 61.297 -0.177 RESID 85 (V): CB 34.910 34.910 34.966 -0.056 RESID 85 (V): H 7.840 7.840 7.165 0.675 RESID 86 (S): N 119.050 119.050 122.355 -3.305 RESID 86 (S): CA 57.100 57.100 56.879 0.221 RESID 86 (S): CB 65.400 65.400 65.577 -0.177 RESID 86 (S): H 8.240 8.240 8.125 0.115 RESID 87 (L): N 124.640 124.640 128.872 -4.232 RESID 87 (L): CA 53.750 53.750 53.882 -0.132 RESID 87 (L): CB 46.320 46.320 45.100 1.220 RESID 87 (L): H 9.130 9.130 8.148 0.982 RESID 88 (Y): N 118.740 118.740 123.036 -4.296 RESID 88 (Y): CA 55.080 55.080 55.471 -0.391 RESID 88 (Y): CB 42.630 42.630 41.200 1.431 RESID 88 (Y): H 8.740 8.740 7.868 0.872 RESID 89 (G): N 103.920 103.920 106.864 -2.944 RESID 89 (G): CA 43.250 43.250 43.318 -0.068 RESID 89 (G): H 7.720 7.720 8.289 -0.569 RESID 90 (L): N 117.530 117.530 121.193 -3.663 RESID 90 (L): CA 53.200 53.200 53.920 -0.720 RESID 90 (L): CB 45.810 45.810 44.752 1.058 RESID 90 (L): H 8.520 8.520 8.861 -0.341 RESID 91 (L): N 120.670 120.670 124.506 -3.836 RESID 91 (L): CA 53.590 53.590 53.903 -0.313 RESID 91 (L): CB 46.330 46.330 45.927 0.403 RESID 91 (L): H 9.250 9.250 7.963 1.287 RESID 92 (G): N 108.770 108.770 112.786 -4.016 RESID 92 (G): CA 46.520 46.520 46.055 0.465 RESID 92 (G): H 8.480 8.480 8.566 -0.086 RESID 93 (A): N 126.760 126.760 119.711 7.049 RESID 93 (A): CA 49.890 49.890 51.354 -1.464 RESID 93 (A): CB 21.860 21.860 22.354 -0.494 RESID 93 (A): H 8.860 8.860 7.777 1.083 RESID 94 (G): N 107.510 107.510 106.234 1.276 RESID 94 (G): CA 42.760 42.760 43.721 -0.961 RESID 94 (G): H 8.880 8.880 7.988 0.892 RESID 95 (H): N 122.340 122.340 118.774 3.566 RESID 95 (H): CA 54.570 54.570 54.444 0.126 RESID 95 (H): CB 32.700 32.700 34.377 -1.677 RESID 95 (H): H 9.200 9.200 7.644 1.556 RESID 96 (G): N 112.170 112.170 107.523 4.647 RESID 96 (G): CA 43.150 43.150 44.033 -0.883 RESID 96 (G): H 8.620 8.620 8.445 0.175 RESID 97 (K): N 120.580 120.580 124.255 -3.675 RESID 97 (K): CA 54.890 54.890 55.153 -0.263 RESID 97 (K): CB 35.560 35.560 36.134 -0.574 RESID 97 (K): H 9.010 9.010 9.014 -0.004 RESID 98 (A): N 126.740 126.740 127.954 -1.214 RESID 98 (A): CA 50.020 50.020 51.349 -1.329 RESID 98 (A): CB 22.380 22.380 22.604 -0.224 RESID 98 (A): H 9.120 9.120 8.284 0.836 RESID 99 (K): N 122.360 122.360 123.573 -1.213 RESID 99 (K): CA 55.090 55.090 55.520 -0.430 RESID 99 (K): CB 34.970 34.970 35.730 -0.760 RESID 99 (K): H 8.580 8.580 8.441 0.139 RESID 100 (F): N 121.170 121.170 123.874 -2.704 RESID 100 (F): CA 56.390 56.390 56.107 0.283 RESID 100 (F): CB 42.110 42.110 39.312 2.798 RESID 100 (F): H 8.750 8.750 8.629 0.121 RESID 101 (S): N 117.280 117.280 114.992 2.288 RESID 101 (S): CA 57.070 57.070 56.042 1.028 RESID 101 (S): CB 65.830 65.830 64.772 1.058 RESID 101 (S): H 8.990 8.990 7.975 1.015 RESID 102 (S): N 117.600 117.600 117.054 0.546 RESID 102 (S): CA 56.500 56.500 58.042 -1.542 RESID 102 (S): CB 67.540 67.540 63.244 4.296 RESID 102 (S): H 8.680 8.680 8.085 0.595 RESID 103 (I): N 114.980 114.980 119.579 -4.599 RESID 103 (I): CA 59.180 59.180 59.594 -0.414 RESID 103 (I): CB 40.550 40.550 39.695 0.855 RESID 103 (I): H 7.700 7.700 7.717 -0.017 RESID 104 (F): N 123.710 123.710 121.552 2.158 RESID 104 (F): CA 53.190 53.190 57.865 -4.675 RESID 104 (F): CB 43.900 43.900 39.716 4.184 RESID 104 (F): H 8.590 8.590 8.602 -0.012 RESID 105 (G): N 109.080 109.080 111.824 -2.744 RESID 105 (G): CA 45.420 45.420 44.396 1.024 RESID 105 (G): H 8.400 8.400 8.369 0.031 RESID 106 (Q): N 119.680 119.680 119.893 -0.213 RESID 106 (Q): CA 53.720 53.720 55.311 -1.591 RESID 106 (Q): CB 30.100 30.100 29.752 0.348 RESID 106 (Q): H 8.530 8.530 8.223 0.307 RESID 107 (S): N 119.160 119.160 117.224 1.936 RESID 107 (S): CA 57.360 57.360 57.224 0.137 RESID 107 (S): CB 66.050 66.050 63.651 2.399 RESID 107 (S): H 8.800 8.800 8.269 0.531 RESID 108 (E): N 125.360 125.360 122.358 3.002 RESID 108 (E): CA 58.910 58.910 55.396 3.514 RESID 108 (E): CB 40.880 40.880 33.021 7.859 RESID 108 (E): H 8.960 8.960 7.567 1.393 RESID 109 (S): N 118.890 118.890 117.288 1.602 RESID 109 (S): CA 56.710 56.710 57.311 -0.601 RESID 109 (S): CB 66.180 66.180 65.841 0.339 RESID 109 (S): H 9.080 9.080 8.463 0.617 RESID 110 (R): N 119.830 119.830 123.123 -3.293 RESID 110 (R): CA 58.390 58.390 55.434 2.956 RESID 110 (R): CB 40.940 40.940 33.866 7.074 RESID 110 (R): H 8.850 8.850 8.288 0.562 RESID 111 (S): N 114.870 114.870 116.188 -1.318 RESID 111 (S): CA 57.290 57.290 57.201 0.089 RESID 111 (S): CB 66.110 66.110 65.271 0.839 RESID 111 (S): H 8.740 8.740 8.516 0.224 RESID 112 (K): N 120.870 120.870 124.777 -3.907 RESID 112 (K): CA 55.150 55.150 55.236 -0.086 RESID 112 (K): CB 36.330 36.330 35.357 0.973 RESID 112 (K): H 8.520 8.520 8.242 0.278 RESID 113 (T): N 121.390 121.390 117.572 3.818 RESID 113 (T): CA 61.250 61.250 61.638 -0.388 RESID 113 (T): CB 70.010 70.010 70.019 -0.009 RESID 113 (T): H 8.440 8.440 8.551 -0.111 RESID 114 (S): N 120.730 120.730 120.061 0.669 RESID 114 (S): CA 56.190 56.190 56.615 -0.425 RESID 114 (S): CB 66.380 66.380 65.094 1.286 RESID 114 (S): H 9.350 9.350 8.105 1.245 RESID 115 (L): N 121.540 121.540 125.257 -3.717 RESID 115 (L): CA 55.480 55.480 54.052 1.428 RESID 115 (L): CB 42.890 42.890 44.670 -1.780 RESID 115 (L): H 8.200 8.200 8.888 -0.688 RESID 116 (A): N 129.060 129.060 123.458 5.602 RESID 116 (A): CA 49.960 49.960 50.432 -0.472 RESID 116 (A): CB 20.310 20.310 23.042 -2.732 RESID 116 (A): H 8.600 8.600 8.664 -0.064 RESID 117 (Y): N 115.890 115.890 117.421 -1.531 RESID 117 (Y): CA 55.150 55.150 56.042 -0.892 RESID 117 (Y): CB 41.200 41.200 41.253 -0.053 RESID 117 (Y): H 8.450 8.450 7.819 0.631 RESID 118 (G): N 107.330 107.330 106.218 1.112 RESID 118 (G): CA 45.940 45.940 45.757 0.183 RESID 118 (G): H 9.340 9.340 8.367 0.973 RESID 119 (A): N 118.880 118.880 119.794 -0.914 RESID 119 (A): CA 51.320 51.320 50.924 0.396 RESID 119 (A): CB 22.120 22.120 22.358 -0.238 RESID 119 (A): H 8.770 8.770 7.039 1.731 RESID 120 (G): N 105.730 105.730 105.532 0.198 RESID 120 (G): CA 45.650 45.650 44.529 1.121 RESID 120 (G): H 7.940 7.940 7.463 0.477 RESID 121 (L): N 115.480 115.480 119.568 -4.088 RESID 121 (L): CA 52.980 52.980 53.762 -0.782 RESID 121 (L): CB 46.460 46.460 45.609 0.851 RESID 121 (L): H 9.010 9.010 8.053 0.957 RESID 122 (Q): N 112.530 112.530 120.696 -8.166 RESID 122 (Q): CA 54.780 54.780 54.377 0.403 RESID 122 (Q): CB 31.400 31.400 32.799 -1.399 RESID 122 (Q): H 8.090 8.090 8.304 -0.214 RESID 123 (F): N 126.050 126.050 124.288 1.762 RESID 123 (F): CA 54.180 54.180 56.248 -2.068 RESID 123 (F): CB 42.560 42.560 41.670 0.890 RESID 123 (F): H 10.020 10.020 8.986 1.034 RESID 124 (N): N 121.910 121.910 122.331 -0.421 RESID 124 (N): CA 50.940 50.940 50.447 0.493 RESID 124 (N): CB 40.360 40.360 38.837 1.523 RESID 124 (N): H 9.520 9.520 8.196 1.324 RESID 125 (P): CA 63.390 63.390 61.992 1.398 RESID 125 (P): CB 31.210 31.210 31.864 -0.654 RESID 126 (H): N 116.830 116.830 116.689 0.141 RESID 126 (H): CA 54.110 54.110 56.618 -2.508 RESID 126 (H): CB 34.910 34.910 28.961 5.949 RESID 126 (H): H 7.630 7.630 8.152 -0.522 RESID 127 (P): CA 65.370 65.370 64.116 1.254 RESID 127 (P): CB 31.030 31.030 30.032 0.998 RESID 128 (N): N 114.680 114.680 118.313 -3.633 RESID 128 (N): CA 53.990 53.990 54.205 -0.215 RESID 128 (N): CB 40.550 40.550 41.038 -0.488 RESID 128 (N): H 10.460 10.460 9.000 1.460 RESID 129 (F): N 119.630 119.630 115.272 4.358 RESID 129 (F): CA 56.530 56.530 56.910 -0.380 RESID 129 (F): CB 44.310 44.310 41.185 3.125 RESID 129 (F): H 8.340 8.340 7.233 1.107 RESID 130 (V): N 123.000 123.000 119.577 3.423 RESID 130 (V): CA 60.340 60.340 61.347 -1.007 RESID 130 (V): CB 34.970 34.970 35.457 -0.487 RESID 130 (V): H 7.820 7.820 8.622 -0.802 RESID 131 (I): N 124.470 124.470 127.904 -3.434 RESID 131 (I): CA 60.210 60.210 59.254 0.956 RESID 131 (I): CB 39.510 39.510 41.426 -1.916 RESID 131 (I): H 8.830 8.830 8.279 0.551 RESID 132 (D): N 130.700 130.700 127.950 2.750 RESID 132 (D): CA 53.530 53.530 52.158 1.372 RESID 132 (D): CB 47.620 47.620 44.688 2.933 RESID 132 (D): H 9.040 9.040 8.666 0.374 RESID 133 (A): N 126.900 126.900 120.490 6.410 RESID 133 (A): CA 51.390 51.390 51.407 -0.017 RESID 133 (A): CB 21.730 21.730 22.501 -0.771 RESID 133 (A): H 8.800 8.800 8.245 0.555 RESID 134 (S): N 113.760 113.760 116.495 -2.735 RESID 134 (S): CA 58.140 58.140 57.639 0.501 RESID 134 (S): CB 67.020 67.020 66.477 0.543 RESID 134 (S): H 9.160 9.160 8.623 0.537 RESID 135 (Y): N 118.500 118.500 115.726 2.774 RESID 135 (Y): CA 55.690 55.690 55.927 -0.237 RESID 135 (Y): CB 43.150 43.150 41.188 1.962 RESID 135 (Y): H 8.820 8.820 7.605 1.215 RESID 136 (E): N 126.290 126.290 117.154 9.136 RESID 136 (E): CA 53.530 53.530 54.605 -1.075 RESID 136 (E): CB 34.450 34.450 33.668 0.782 RESID 136 (E): H 8.380 8.380 8.180 0.200 RESID 137 (Y): N 123.630 123.630 118.531 5.099 RESID 137 (Y): CA 55.670 55.670 56.271 -0.601 RESID 137 (Y): CB 43.150 43.150 42.548 0.602 RESID 137 (Y): H 9.300 9.300 8.184 1.116 RESID 138 (S): N 118.300 118.300 116.638 1.662 RESID 138 (S): CA 58.270 58.270 56.498 1.772 RESID 138 (S): CB 67.090 67.090 65.606 1.484 RESID 138 (S): H 7.980 7.980 9.034 -1.054 RESID 139 (K): N 127.450 127.450 128.383 -0.933 RESID 139 (K): CA 55.160 55.160 55.898 -0.738 RESID 139 (K): CB 32.640 32.640 33.201 -0.561 RESID 139 (K): H 8.630 8.630 7.947 0.683 RESID 140 (L): N 129.650 129.650 127.946 1.704 RESID 140 (L): CA 52.500 52.500 53.664 -1.164 RESID 140 (L): CB 40.000 40.000 44.590 -4.590 RESID 140 (L): H 9.060 9.060 8.103 0.957 RESID 141 (D): N 121.470 121.470 122.938 -1.468 RESID 141 (D): CA 57.190 57.190 56.519 0.671 RESID 141 (D): CB 39.730 39.730 40.830 -1.099 RESID 141 (D): H 8.590 8.590 8.736 -0.146 RESID 142 (D): N 121.510 121.510 118.409 3.101 RESID 142 (D): CA 55.180 55.180 55.372 -0.192 RESID 142 (D): CB 41.090 41.090 41.229 -0.139 RESID 142 (D): H 8.430 8.430 8.527 -0.097 RESID 143 (V): N 121.420 121.420 112.793 8.627 RESID 143 (V): CA 62.240 62.240 59.645 2.595 RESID 143 (V): CB 31.280 31.280 34.901 -3.621 RESID 143 (V): H 8.020 8.020 7.500 0.520 RESID 144 (K): N 127.950 127.950 122.440 5.510 RESID 144 (K): CA 55.440 55.440 55.765 -0.325 RESID 144 (K): CB 32.640 32.640 32.979 -0.339 RESID 144 (K): H 8.660 8.660 8.394 0.266 RESID 145 (V): N 124.120 124.120 126.373 -2.253 RESID 145 (V): CA 55.910 55.910 60.337 -4.427 RESID 145 (V): CB 32.570 32.570 33.766 -1.196 RESID 145 (V): H 8.720 8.720 7.881 0.839 RESID 146 (G): N 116.240 116.240 115.547 0.693 RESID 146 (G): CA 44.080 44.080 44.498 -0.418 RESID 146 (G): H 8.400 8.400 8.494 -0.094 RESID 147 (T): N 124.620 124.620 121.960 2.660 RESID 147 (T): CA 61.450 61.450 61.996 -0.546 RESID 147 (T): CB 70.260 70.260 71.090 -0.830 RESID 147 (T): H 9.080 9.080 8.568 0.512 RESID 148 (W): N 124.790 124.790 127.761 -2.971 RESID 148 (W): CA 54.770 54.770 56.088 -1.318 RESID 148 (W): CB 33.090 33.090 32.475 0.615 RESID 148 (W): H 8.510 8.510 9.477 -0.967 RESID 149 (M): N 118.880 118.880 120.613 -1.733 RESID 149 (M): CA 54.540 54.540 54.989 -0.448 RESID 149 (M): CB 34.640 34.640 36.285 -1.645 RESID 149 (M): H 9.150 9.150 8.890 0.260 RESID 150 (L): N 122.830 122.830 122.640 0.190 RESID 150 (L): CA 54.100 54.100 53.531 0.569 RESID 150 (L): CB 45.800 45.800 45.409 0.391 RESID 150 (L): H 8.480 8.480 8.102 0.378 RESID 151 (G): N 112.730 112.730 108.775 3.955 RESID 151 (G): CA 45.940 45.940 46.048 -0.108 RESID 151 (G): H 9.820 9.820 8.154 1.666 RESID 152 (A): N 119.460 119.460 119.782 -0.322 RESID 152 (A): CA 49.760 49.760 51.024 -1.264 RESID 152 (A): CB 22.700 22.700 22.796 -0.096 RESID 152 (A): H 8.840 8.840 8.230 0.610 RESID 153 (G): N 104.360 104.360 105.991 -1.631 RESID 153 (G): CA 46.440 46.440 44.130 2.310 RESID 153 (G): H 8.540 8.540 8.392 0.148 RESID 154 (Y): N 120.680 120.680 117.242 3.438 RESID 154 (Y): CA 55.370 55.370 56.566 -1.196 RESID 154 (Y): CB 44.250 44.250 42.519 1.732 RESID 154 (Y): H 8.310 8.310 8.020 0.290 RESID 155 (R): N 127.050 127.050 121.654 5.396 RESID 155 (R): CA 53.480 53.480 55.862 -2.382 RESID 155 (R): CB 32.160 32.160 30.367 1.793 RESID 155 (R): H 7.640 7.640 8.579 -0.939 N HA C CA CB H RESID 3 (E): -2.303 ----- ----- -0.084 -0.369 -0.717 RESID 4 (S): 1.564 ----- ----- 0.058 0.823 0.453 RESID 5 (S): -0.438 ----- ----- 0.313 0.331 0.558 RESID 6 (I): -2.382 ----- ----- -5.341 -5.371 1.015 RESID 7 (S): -5.580 ----- ----- -0.495 0.044 -0.357 RESID 8 (I): -3.429 ----- ----- -0.128 -1.548 -0.206 RESID 9 (G): 1.251 ----- ----- -0.180 ----- 1.274 RESID 10 (Y): 2.300 ----- ----- -0.269 -0.063 0.908 RESID 11 (A): 2.058 ----- ----- -1.292 -0.432 -1.117 RESID 12 (Q): -1.637 ----- ----- 0.570 -1.042 -0.320 RESID 13 (S): 6.580 ----- ----- 0.515 -2.420 -0.221 RESID 14 (R): 1.005 ----- ----- -0.298 -1.214 -0.057 RESID 15 (V): -3.913 ----- ----- -0.580 -0.575 -0.130 RESID 16 (K): 0.512 ----- ----- -0.712 2.023 0.417 RESID 17 (E): -4.493 ----- ----- -0.241 2.045 -0.582 RESID 18 (D): -0.166 ----- ----- 1.859 -7.362 -0.492 RESID 19 (G): 8.913 ----- ----- -0.613 ----- 0.052 RESID 20 (Y): -7.188 ----- ----- 2.820 3.901 -0.072 RESID 21 (K): 1.621 ----- ----- -0.525 -3.401 -0.944 RESID 22 (L): 0.132 ----- ----- 1.516 -0.989 0.165 RESID 23 (D): 0.939 ----- ----- -1.511 -3.197 0.016 RESID 24 (K): 1.348 ----- ----- 1.055 -2.201 1.197 RESID 25 (N): 3.005 ----- ----- 4.472 2.921 0.163 RESID 26 (P): ----- ----- ----- 0.479 -2.356 ----- RESID 27 (R): 2.875 ----- ----- -0.681 -0.095 0.136 RESID 28 (G): 4.460 ----- ----- 1.883 ----- 0.961 RESID 29 (F): 4.575 ----- ----- -1.870 0.655 0.041 RESID 30 (N): -3.057 ----- ----- -2.496 5.266 0.250 RESID 31 (L): 1.363 ----- ----- 0.013 1.354 0.273 RESID 32 (K): -1.849 ----- ----- 0.996 -0.863 0.215 RESID 33 (Y): 1.843 ----- ----- 0.381 0.386 0.724 RESID 34 (R): 7.795 ----- ----- -2.171 0.543 0.363 RESID 35 (Y): -1.595 ----- ----- -0.295 1.127 0.666 RESID 39 (N): 9.582 ----- ----- 0.496 0.241 -0.773 RESID 40 (D): -1.566 ----- ----- 2.199 1.898 0.425 RESID 41 (W): 5.529 ----- ----- -0.338 3.175 1.832 RESID 42 (G): 1.930 ----- ----- 0.884 ----- 0.505 RESID 43 (V): -2.945 ----- ----- -0.359 0.056 0.989 RESID 44 (I): 3.542 ----- ----- -0.063 1.954 1.057 RESID 45 (G): 2.190 ----- ----- -0.634 ----- 1.651 RESID 46 (S): -2.439 ----- ----- 0.081 -1.240 0.714 RESID 47 (F): -1.209 ----- ----- -1.318 -0.693 0.119 RESID 48 (A): 7.949 ----- ----- -0.696 -1.817 0.182 RESID 49 (Q): -3.384 ----- ----- -0.827 -2.284 -0.695 RESID 50 (T): 2.414 ----- ----- -0.617 -0.754 0.142 RESID 51 (R): -2.325 ----- ----- 0.137 0.069 0.292 RESID 52 (R): -1.376 ----- ----- 1.674 -1.423 0.334 RESID 53 (G): -5.013 ----- ----- -1.627 ----- -0.587 RESID 54 (F): 3.699 ----- ----- -0.423 -11.021 0.040 RESID 55 (E): 3.493 ----- ----- -1.730 2.531 -0.152 RESID 56 (E): 1.706 ----- ----- 0.747 -0.284 -0.021 RESID 57 (S): 2.772 ----- ----- -2.252 -0.727 -0.049 RESID 58 (V): 0.567 ----- ----- -4.508 -2.774 0.072 RESID 59 (D): -2.051 ----- ----- 1.471 1.212 0.601 RESID 60 (G): -0.270 ----- ----- 0.991 ----- 0.922 RESID 61 (F): 3.157 ----- ----- 0.919 1.679 0.051 RESID 62 (K): -4.207 ----- ----- 1.625 -1.588 0.320 RESID 63 (L): 1.995 ----- ----- -1.114 -0.363 0.375 RESID 64 (I): -0.194 ----- ----- -1.948 0.832 0.185 RESID 65 (D): -0.579 ----- ----- 2.054 -0.855 -0.221 RESID 66 (G): -0.631 ----- ----- 0.575 ----- 0.374 RESID 67 (D): -1.931 ----- ----- 2.788 -10.933 0.068 RESID 68 (F): 9.116 ----- ----- -1.018 -1.253 0.191 RESID 69 (K): 4.719 ----- ----- -0.427 1.393 0.124 RESID 70 (Y): -1.727 ----- ----- -1.111 -2.453 0.313 RESID 71 (Y): 2.145 ----- ----- -1.060 1.119 1.085 RESID 72 (S): -0.560 ----- ----- -0.972 -1.187 0.422 RESID 73 (V): -3.715 ----- ----- 0.908 -0.718 0.115 RESID 74 (T): -4.136 ----- ----- -0.542 1.173 0.982 RESID 75 (A): -3.107 ----- ----- -0.130 0.288 0.627 RESID 76 (G): -3.497 ----- ----- 1.190 ----- 0.844 RESID 77 (P): ----- ----- ----- -1.340 -0.498 ----- RESID 78 (V): -3.764 ----- ----- -3.113 -2.258 -0.095 RESID 79 (F): 2.357 ----- ----- -1.078 -1.589 1.080 RESID 80 (R): 2.515 ----- ----- -1.206 -0.880 0.576 RESID 81 (I): 0.128 ----- ----- 0.570 -1.504 -0.744 RESID 82 (N): -4.325 ----- ----- 4.106 3.413 0.391 RESID 85 (V): -2.817 ----- ----- -0.177 -0.056 0.675 RESID 86 (S): -3.305 ----- ----- 0.221 -0.177 0.115 RESID 87 (L): -4.232 ----- ----- -0.132 1.220 0.982 RESID 88 (Y): -4.296 ----- ----- -0.391 1.431 0.872 RESID 89 (G): -2.944 ----- ----- -0.068 ----- -0.569 RESID 90 (L): -3.663 ----- ----- -0.720 1.058 -0.341 RESID 91 (L): -3.836 ----- ----- -0.313 0.403 1.287 RESID 92 (G): -4.016 ----- ----- 0.465 ----- -0.086 RESID 93 (A): 7.049 ----- ----- -1.464 -0.494 1.083 RESID 94 (G): 1.276 ----- ----- -0.961 ----- 0.892 RESID 95 (H): 3.566 ----- ----- 0.126 -1.677 1.556 RESID 96 (G): 4.647 ----- ----- -0.883 ----- 0.175 RESID 97 (K): -3.675 ----- ----- -0.263 -0.574 -0.004 RESID 98 (A): -1.214 ----- ----- -1.329 -0.224 0.836 RESID 99 (K): -1.213 ----- ----- -0.430 -0.760 0.139 RESID 100 (F): -2.704 ----- ----- 0.283 2.798 0.121 RESID 101 (S): 2.288 ----- ----- 1.028 1.058 1.015 RESID 102 (S): 0.546 ----- ----- -1.542 4.296 0.595 RESID 103 (I): -4.599 ----- ----- -0.414 0.855 -0.017 RESID 104 (F): 2.158 ----- ----- -4.675 4.184 -0.012 RESID 105 (G): -2.744 ----- ----- 1.024 ----- 0.031 RESID 106 (Q): -0.213 ----- ----- -1.591 0.348 0.307 RESID 107 (S): 1.936 ----- ----- 0.137 2.399 0.531 RESID 108 (E): 3.002 ----- ----- 3.514 7.859 1.393 RESID 109 (S): 1.602 ----- ----- -0.601 0.339 0.617 RESID 110 (R): -3.293 ----- ----- 2.956 7.074 0.562 RESID 111 (S): -1.318 ----- ----- 0.089 0.839 0.224 RESID 112 (K): -3.907 ----- ----- -0.086 0.973 0.278 RESID 113 (T): 3.818 ----- ----- -0.388 -0.009 -0.111 RESID 114 (S): 0.669 ----- ----- -0.425 1.286 1.245 RESID 115 (L): -3.717 ----- ----- 1.428 -1.780 -0.688 RESID 116 (A): 5.602 ----- ----- -0.472 -2.732 -0.064 RESID 117 (Y): -1.531 ----- ----- -0.892 -0.053 0.631 RESID 118 (G): 1.112 ----- ----- 0.183 ----- 0.973 RESID 119 (A): -0.914 ----- ----- 0.396 -0.238 1.731 RESID 120 (G): 0.198 ----- ----- 1.121 ----- 0.477 RESID 121 (L): -4.088 ----- ----- -0.782 0.851 0.957 RESID 122 (Q): -8.166 ----- ----- 0.403 -1.399 -0.214 RESID 123 (F): 1.762 ----- ----- -2.068 0.890 1.034 RESID 124 (N): -0.421 ----- ----- 0.493 1.523 1.324 RESID 125 (P): ----- ----- ----- 1.398 -0.654 ----- RESID 126 (H): 0.141 ----- ----- -2.508 5.949 -0.522 RESID 127 (P): ----- ----- ----- 1.254 0.998 ----- RESID 128 (N): -3.633 ----- ----- -0.215 -0.488 1.460 RESID 129 (F): 4.358 ----- ----- -0.380 3.125 1.107 RESID 130 (V): 3.423 ----- ----- -1.007 -0.487 -0.802 RESID 131 (I): -3.434 ----- ----- 0.956 -1.916 0.551 RESID 132 (D): 2.750 ----- ----- 1.372 2.933 0.374 RESID 133 (A): 6.410 ----- ----- -0.017 -0.771 0.555 RESID 134 (S): -2.735 ----- ----- 0.501 0.543 0.537 RESID 135 (Y): 2.774 ----- ----- -0.237 1.962 1.215 RESID 136 (E): 9.136 ----- ----- -1.075 0.782 0.200 RESID 137 (Y): 5.099 ----- ----- -0.601 0.602 1.116 RESID 138 (S): 1.662 ----- ----- 1.772 1.484 -1.054 RESID 139 (K): -0.933 ----- ----- -0.738 -0.561 0.683 RESID 140 (L): 1.704 ----- ----- -1.164 -4.590 0.957 RESID 141 (D): -1.468 ----- ----- 0.671 -1.099 -0.146 RESID 142 (D): 3.101 ----- ----- -0.192 -0.139 -0.097 RESID 143 (V): 8.627 ----- ----- 2.595 -3.621 0.520 RESID 144 (K): 5.510 ----- ----- -0.325 -0.339 0.266 RESID 145 (V): -2.253 ----- ----- -4.427 -1.196 0.839 RESID 146 (G): 0.693 ----- ----- -0.418 ----- -0.094 RESID 147 (T): 2.660 ----- ----- -0.546 -0.830 0.512 RESID 148 (W): -2.971 ----- ----- -1.318 0.615 -0.967 RESID 149 (M): -1.733 ----- ----- -0.448 -1.645 0.260 RESID 150 (L): 0.190 ----- ----- 0.569 0.391 0.378 RESID 151 (G): 3.955 ----- ----- -0.108 ----- 1.666 RESID 152 (A): -0.322 ----- ----- -1.264 -0.096 0.610 RESID 153 (G): -1.631 ----- ----- 2.310 ----- 0.148 RESID 154 (Y): 3.438 ----- ----- -1.196 1.732 0.290 RESID 155 (R): 5.396 ----- ----- -2.382 1.793 -0.939 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 145 Average Difference: -0.375 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 149 Average Difference: 0.161 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 2.538 ppm Count: 129 Average Difference: 0.032 +/- 2.548 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 145 Average Difference: -0.345 +/- 0.615 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 112.280 112.280 110.456 1.824 RESID 2 (G): CA 44.830 44.830 44.373 0.457 RESID 2 (G): H 8.460 8.460 8.408 0.052 RESID 3 (E): N 118.460 118.460 119.821 -1.361 RESID 3 (E): CA 56.840 56.840 57.056 -0.215 RESID 3 (E): CB 29.980 29.980 30.450 -0.470 RESID 3 (E): H 7.630 7.630 8.428 -0.798 RESID 4 (S): N 119.000 119.000 117.130 1.870 RESID 4 (S): CA 57.280 57.280 57.516 -0.236 RESID 4 (S): CB 65.860 65.860 66.487 -0.627 RESID 4 (S): H 8.820 8.820 8.627 0.193 RESID 5 (S): N 118.300 118.300 116.181 2.119 RESID 5 (S): CA 57.560 57.560 56.952 0.608 RESID 5 (S): CB 65.480 65.480 65.098 0.382 RESID 5 (S): H 8.700 8.700 8.080 0.620 RESID 6 (I): N 123.240 123.240 123.966 -0.726 RESID 6 (I): CA 54.110 54.110 60.152 -6.042 RESID 6 (I): CB 33.870 33.870 41.037 -7.167 RESID 6 (I): H 9.080 9.080 7.570 1.510 RESID 7 (S): N 116.100 116.100 120.482 -4.382 RESID 7 (S): CA 57.130 57.130 56.236 0.894 RESID 7 (S): CB 65.710 65.710 65.352 0.358 RESID 7 (S): H 8.570 8.570 7.930 0.640 RESID 8 (I): N 114.140 114.140 124.435 -10.295 RESID 8 (I): CA 58.460 58.460 59.868 -1.409 RESID 8 (I): CB 40.880 40.880 42.119 -1.239 RESID 8 (I): H 8.300 8.300 8.746 -0.446 RESID 9 (G): N 109.200 109.200 110.342 -1.142 RESID 9 (G): CA 45.550 45.550 45.556 -0.006 RESID 9 (G): H 9.060 9.060 8.225 0.835 RESID 10 (Y): N 121.410 121.410 118.846 2.564 RESID 10 (Y): CA 56.970 56.970 56.900 0.070 RESID 10 (Y): CB 41.520 41.520 42.252 -0.732 RESID 10 (Y): H 8.870 8.870 8.132 0.738 RESID 11 (A): N 125.250 125.250 123.037 2.213 RESID 11 (A): CA 48.740 48.740 50.117 -1.377 RESID 11 (A): CB 21.610 21.610 22.218 -0.608 RESID 11 (A): H 7.210 7.210 8.154 -0.944 RESID 12 (Q): N 119.180 119.180 122.143 -2.963 RESID 12 (Q): CA 54.690 54.690 54.959 -0.269 RESID 12 (Q): CB 32.000 32.000 33.831 -1.831 RESID 12 (Q): H 8.330 8.330 8.235 0.095 RESID 13 (S): N 122.790 122.790 118.308 4.482 RESID 13 (S): CA 57.780 57.780 57.137 0.643 RESID 13 (S): CB 64.540 64.540 64.381 0.159 RESID 13 (S): H 8.610 8.610 8.690 -0.080 RESID 14 (R): N 121.140 121.140 125.109 -3.969 RESID 14 (R): CA 54.960 54.960 54.772 0.188 RESID 14 (R): CB 32.370 32.370 32.156 0.214 RESID 14 (R): H 8.520 8.520 8.584 -0.064 RESID 15 (V): N 115.890 115.890 120.782 -4.892 RESID 15 (V): CA 60.970 60.970 61.325 -0.355 RESID 15 (V): CB 34.320 34.320 35.955 -1.635 RESID 15 (V): H 8.440 8.440 7.891 0.549 RESID 16 (K): N 126.010 126.010 126.481 -0.471 RESID 16 (K): CA 55.120 55.120 56.176 -1.056 RESID 16 (K): CB 34.350 34.350 32.659 1.691 RESID 16 (K): H 8.850 8.850 8.684 0.166 RESID 17 (E): N 119.140 119.140 124.460 -5.320 RESID 17 (E): CA 54.460 54.460 54.905 -0.445 RESID 17 (E): CB 33.430 33.430 31.290 2.140 RESID 17 (E): H 8.030 8.030 8.601 -0.571 RESID 18 (D): N 120.280 120.280 120.994 -0.714 RESID 18 (D): CA 56.500 56.500 53.634 2.866 RESID 18 (D): CB 33.780 33.780 39.904 -6.125 RESID 18 (D): H 8.120 8.120 8.414 -0.294 RESID 19 (G): N 118.750 118.750 111.025 7.725 RESID 19 (G): CA 44.130 44.130 44.851 -0.721 RESID 19 (G): H 8.430 8.430 7.860 0.570 RESID 20 (Y): N 117.080 117.080 122.730 -5.650 RESID 20 (Y): CA 60.940 60.940 57.931 3.009 RESID 20 (Y): CB 42.010 42.010 37.627 4.383 RESID 20 (Y): H 8.610 8.610 8.509 0.101 RESID 21 (K): N 127.240 127.240 123.758 3.482 RESID 21 (K): CA 56.760 56.760 57.410 -0.650 RESID 21 (K): CB 29.100 29.100 32.583 -3.483 RESID 21 (K): H 7.970 7.970 8.465 -0.495 RESID 22 (L): N 122.270 122.270 122.486 -0.216 RESID 22 (L): CA 59.170 59.170 57.248 1.921 RESID 22 (L): CB 40.030 40.030 41.512 -1.482 RESID 22 (L): H 8.370 8.370 7.937 0.433 RESID 23 (D): N 114.790 114.790 115.304 -0.514 RESID 23 (D): CA 51.840 51.840 53.916 -2.076 RESID 23 (D): CB 37.730 37.730 41.276 -3.546 RESID 23 (D): H 8.210 8.210 8.231 -0.021 RESID 24 (K): N 115.470 115.470 115.054 0.416 RESID 24 (K): CA 58.860 58.860 57.555 1.305 RESID 24 (K): CB 28.330 28.330 30.773 -2.443 RESID 24 (K): H 9.230 9.230 7.821 1.409 RESID 25 (N): N 121.610 121.610 117.450 4.160 RESID 25 (N): CA 54.430 54.430 50.257 4.173 RESID 25 (N): CB 42.500 42.500 38.550 3.950 RESID 25 (N): H 8.150 8.150 7.985 0.165 RESID 26 (P): CA 63.340 63.340 62.800 0.540 RESID 26 (P): CB 30.940 30.940 33.641 -2.701 RESID 27 (R): N 120.730 120.730 119.199 1.531 RESID 27 (R): CA 54.340 54.340 54.565 -0.225 RESID 27 (R): CB 33.500 33.500 31.738 1.762 RESID 27 (R): H 8.290 8.290 8.400 -0.110 RESID 28 (G): N 112.000 112.000 108.349 3.651 RESID 28 (G): CA 46.940 46.940 44.818 2.122 RESID 28 (G): H 8.810 8.810 8.178 0.632 RESID 29 (F): N 121.230 121.230 118.239 2.991 RESID 29 (F): CA 55.230 55.230 56.973 -1.743 RESID 29 (F): CB 43.700 43.700 43.152 0.548 RESID 29 (F): H 8.470 8.470 8.033 0.437 RESID 30 (N): N 117.250 117.250 121.840 -4.590 RESID 30 (N): CA 50.220 50.220 52.330 -2.110 RESID 30 (N): CB 45.810 45.810 41.357 4.453 RESID 30 (N): H 8.630 8.630 8.862 -0.232 RESID 31 (L): N 128.180 128.180 126.867 1.313 RESID 31 (L): CA 53.930 53.930 54.036 -0.106 RESID 31 (L): CB 45.810 45.810 45.758 0.052 RESID 31 (L): H 9.080 9.080 8.660 0.420 RESID 32 (K): N 119.980 119.980 121.409 -1.429 RESID 32 (K): CA 55.730 55.730 54.566 1.164 RESID 32 (K): CB 36.070 36.070 36.410 -0.341 RESID 32 (K): H 8.780 8.780 7.924 0.856 RESID 33 (Y): N 121.500 121.500 120.819 0.681 RESID 33 (Y): CA 55.830 55.830 57.201 -1.371 RESID 33 (Y): CB 42.110 42.110 41.562 0.548 RESID 33 (Y): H 8.640 8.640 8.438 0.202 RESID 34 (R): N 128.980 128.980 121.289 7.691 RESID 34 (R): CA 52.690 52.690 54.997 -2.307 RESID 34 (R): CB 34.320 34.320 33.735 0.585 RESID 34 (R): H 8.830 8.830 8.471 0.359 RESID 35 (Y): N 124.820 124.820 127.361 -2.541 RESID 35 (Y): CA 56.640 56.640 57.058 -0.418 RESID 35 (Y): CB 41.980 41.980 41.751 0.229 RESID 35 (Y): H 8.840 8.840 8.268 0.572 RESID 39 (N): N 127.690 127.690 118.549 9.141 RESID 39 (N): CA 54.850 54.850 54.411 0.439 RESID 39 (N): CB 38.290 38.290 38.184 0.106 RESID 39 (N): H 7.990 7.990 8.757 -0.767 RESID 40 (D): N 115.200 115.200 117.469 -2.269 RESID 40 (D): CA 55.210 55.210 52.644 2.566 RESID 40 (D): CB 44.010 44.010 42.357 1.653 RESID 40 (D): H 8.370 8.370 7.701 0.669 RESID 41 (W): N 124.210 124.210 120.960 3.250 RESID 41 (W): CA 55.840 55.840 56.407 -0.567 RESID 41 (W): CB 33.540 33.540 30.320 3.220 RESID 41 (W): H 9.130 9.130 7.877 1.253 RESID 42 (G): N 107.800 107.800 108.363 -0.563 RESID 42 (G): CA 45.870 45.870 44.310 1.560 RESID 42 (G): H 8.610 8.610 8.200 0.410 RESID 43 (V): N 116.260 116.260 118.777 -2.517 RESID 43 (V): CA 58.980 58.980 61.546 -2.566 RESID 43 (V): CB 35.430 35.430 35.120 0.310 RESID 43 (V): H 8.880 8.880 7.957 0.923 RESID 44 (I): N 124.720 124.720 125.858 -1.138 RESID 44 (I): CA 58.390 58.390 58.668 -0.278 RESID 44 (I): CB 42.890 42.890 42.071 0.819 RESID 44 (I): H 9.110 9.110 8.039 1.071 RESID 45 (G): N 110.610 110.610 114.055 -3.445 RESID 45 (G): CA 43.150 43.150 43.836 -0.686 RESID 45 (G): H 8.910 8.910 8.226 0.684 RESID 46 (S): N 116.210 116.210 118.630 -2.420 RESID 46 (S): CA 56.250 56.250 57.391 -1.141 RESID 46 (S): CB 63.720 63.720 66.055 -2.335 RESID 46 (S): H 9.250 9.250 8.165 1.085 RESID 47 (F): N 126.400 126.400 123.966 2.434 RESID 47 (F): CA 55.090 55.090 56.511 -1.421 RESID 47 (F): CB 42.560 42.560 42.917 -0.357 RESID 47 (F): H 8.940 8.940 9.041 -0.101 RESID 48 (A): N 131.930 131.930 123.944 7.986 RESID 48 (A): CA 50.350 50.350 50.475 -0.125 RESID 48 (A): CB 21.280 21.280 22.953 -1.673 RESID 48 (A): H 8.790 8.790 8.555 0.235 RESID 49 (Q): N 116.070 116.070 121.727 -5.657 RESID 49 (Q): CA 54.110 54.110 55.106 -0.996 RESID 49 (Q): CB 31.140 31.140 33.312 -2.172 RESID 49 (Q): H 7.720 7.720 8.427 -0.707 RESID 50 (T): N 115.990 115.990 120.001 -4.011 RESID 50 (T): CA 59.270 59.270 61.558 -2.288 RESID 50 (T): CB 70.980 70.980 71.454 -0.474 RESID 50 (T): H 9.470 9.470 9.052 0.418 RESID 51 (R): N 117.600 117.600 125.013 -7.413 RESID 51 (R): CA 55.350 55.350 55.126 0.224 RESID 51 (R): CB 33.610 33.610 32.761 0.849 RESID 51 (R): H 8.600 8.600 8.222 0.378 RESID 52 (R): N 121.400 121.400 124.700 -3.300 RESID 52 (R): CA 56.910 56.910 54.820 2.090 RESID 52 (R): CB 29.370 29.370 30.957 -1.587 RESID 52 (R): H 8.380 8.380 8.047 0.333 RESID 53 (G): N 111.040 111.040 111.273 -0.233 RESID 53 (G): CA 45.190 45.190 45.497 -0.307 RESID 53 (G): H 8.330 8.330 9.059 -0.729 RESID 54 (F): N 119.210 119.210 123.126 -3.916 RESID 54 (F): CA 55.670 55.670 58.735 -3.065 RESID 54 (F): CB 29.220 29.220 37.510 -8.290 RESID 54 (F): H 7.720 7.720 8.046 -0.326 RESID 55 (E): N 123.470 123.470 125.833 -2.363 RESID 55 (E): CA 55.580 55.580 55.706 -0.126 RESID 55 (E): CB 32.920 32.920 32.151 0.769 RESID 55 (E): H 8.400 8.400 8.139 0.261 RESID 56 (E): N 121.950 121.950 125.145 -3.195 RESID 56 (E): CA 56.690 56.690 56.782 -0.092 RESID 56 (E): CB 29.450 29.450 29.603 -0.153 RESID 56 (E): H 8.500 8.500 8.613 -0.113 RESID 57 (S): N 123.330 123.330 121.076 2.254 RESID 57 (S): CA 55.090 55.090 57.241 -2.151 RESID 57 (S): CB 64.890 64.890 63.985 0.905 RESID 57 (S): H 8.640 8.640 8.341 0.299 RESID 58 (V): N 122.060 122.060 124.782 -2.722 RESID 58 (V): CA 57.660 57.660 61.992 -4.332 RESID 58 (V): CB 31.640 31.640 33.527 -1.887 RESID 58 (V): H 8.480 8.480 8.551 -0.071 RESID 59 (D): N 123.390 123.390 124.951 -1.561 RESID 59 (D): CA 54.960 54.960 53.961 0.999 RESID 59 (D): CB 42.840 42.840 42.415 0.425 RESID 59 (D): H 9.360 9.360 8.819 0.541 RESID 60 (G): N 105.230 105.230 107.780 -2.550 RESID 60 (G): CA 45.130 45.130 44.370 0.760 RESID 60 (G): H 8.210 8.210 7.654 0.556 RESID 61 (F): N 121.440 121.440 122.409 -0.969 RESID 61 (F): CA 57.330 57.330 58.190 -0.860 RESID 61 (F): CB 39.420 39.420 38.742 0.678 RESID 61 (F): H 8.330 8.330 8.443 -0.113 RESID 62 (K): N 119.870 119.870 123.294 -3.424 RESID 62 (K): CA 56.340 56.340 54.979 1.361 RESID 62 (K): CB 33.850 33.850 35.733 -1.883 RESID 62 (K): H 8.480 8.480 7.827 0.653 RESID 63 (L): N 125.160 125.160 123.331 1.829 RESID 63 (L): CA 56.220 56.220 56.921 -0.701 RESID 63 (L): CB 41.520 41.520 41.837 -0.317 RESID 63 (L): H 8.910 8.910 8.954 -0.044 RESID 64 (I): N 119.660 119.660 121.643 -1.983 RESID 64 (I): CA 62.420 62.420 63.694 -1.274 RESID 64 (I): CB 37.700 37.700 37.703 -0.003 RESID 64 (I): H 8.210 8.210 7.905 0.305 RESID 65 (D): N 117.080 117.080 119.747 -2.667 RESID 65 (D): CA 57.420 57.420 55.279 2.141 RESID 65 (D): CB 38.350 38.350 39.620 -1.270 RESID 65 (D): H 7.710 7.710 8.012 -0.302 RESID 66 (G): N 106.440 106.440 108.318 -1.878 RESID 66 (G): CA 45.170 45.170 45.157 0.013 RESID 66 (G): H 7.920 7.920 7.718 0.202 RESID 67 (D): N 118.490 118.490 118.795 -0.305 RESID 67 (D): CA 57.340 57.340 55.300 2.040 RESID 67 (D): CB 29.870 29.870 40.786 -10.916 RESID 67 (D): H 7.820 7.820 7.500 0.320 RESID 68 (F): N 125.320 125.320 118.467 6.853 RESID 68 (F): CA 56.090 56.090 57.359 -1.269 RESID 68 (F): CB 41.940 41.940 43.146 -1.206 RESID 68 (F): H 8.310 8.310 8.438 -0.128 RESID 69 (K): N 124.770 124.770 120.808 3.962 RESID 69 (K): CA 54.880 54.880 55.388 -0.508 RESID 69 (K): CB 36.920 36.920 35.763 1.157 RESID 69 (K): H 8.730 8.730 8.887 -0.157 RESID 70 (Y): N 123.740 123.740 126.453 -2.713 RESID 70 (Y): CA 55.540 55.540 56.711 -1.171 RESID 70 (Y): CB 40.150 40.150 42.449 -2.299 RESID 70 (Y): H 8.680 8.680 8.459 0.221 RESID 71 (Y): N 123.920 123.920 121.860 2.060 RESID 71 (Y): CA 54.500 54.500 55.758 -1.258 RESID 71 (Y): CB 42.420 42.420 41.267 1.153 RESID 71 (Y): H 8.620 8.620 7.527 1.093 RESID 72 (S): N 113.820 113.820 114.845 -1.025 RESID 72 (S): CA 56.320 56.320 57.704 -1.384 RESID 72 (S): CB 65.790 65.790 66.397 -0.607 RESID 72 (S): H 8.800 8.800 8.175 0.625 RESID 73 (V): N 119.260 119.260 123.687 -4.427 RESID 73 (V): CA 60.730 60.730 60.940 -0.210 RESID 73 (V): CB 33.870 33.870 34.034 -0.164 RESID 73 (V): H 8.170 8.170 8.064 0.106 RESID 74 (T): N 115.360 115.360 117.034 -1.674 RESID 74 (T): CA 59.040 59.040 59.626 -0.586 RESID 74 (T): CB 73.250 73.250 72.109 1.141 RESID 74 (T): H 9.200 9.200 8.185 1.015 RESID 75 (A): N 119.330 119.330 122.440 -3.110 RESID 75 (A): CA 51.390 51.390 51.343 0.047 RESID 75 (A): CB 22.380 22.380 22.323 0.057 RESID 75 (A): H 9.130 9.130 8.648 0.482 RESID 76 (G): N 103.130 103.130 106.325 -3.195 RESID 76 (G): CA 45.900 45.900 45.001 0.900 RESID 76 (G): H 8.760 8.760 7.981 0.779 RESID 77 (P): CA 61.250 61.250 62.331 -1.081 RESID 77 (P): CB 32.590 32.590 33.369 -0.779 RESID 78 (V): N 115.250 115.250 119.805 -4.555 RESID 78 (V): CA 58.430 58.430 60.921 -2.491 RESID 78 (V): CB 32.700 32.700 35.207 -2.507 RESID 78 (V): H 8.240 8.240 8.008 0.232 RESID 79 (F): N 130.610 130.610 124.370 6.240 RESID 79 (F): CA 55.090 55.090 55.271 -0.181 RESID 79 (F): CB 41.590 41.590 41.983 -0.393 RESID 79 (F): H 9.540 9.540 7.832 1.708 RESID 80 (R): N 130.350 130.350 123.742 6.608 RESID 80 (R): CA 55.490 55.490 56.562 -1.072 RESID 80 (R): CB 29.520 29.520 30.344 -0.824 RESID 80 (R): H 8.810 8.810 8.762 0.048 RESID 81 (I): N 127.480 127.480 126.606 0.874 RESID 81 (I): CA 62.850 62.850 63.922 -1.072 RESID 81 (I): CB 37.650 37.650 38.588 -0.938 RESID 81 (I): H 8.260 8.260 8.951 -0.691 RESID 82 (N): N 113.110 113.110 114.797 -1.687 RESID 82 (N): CA 55.630 55.630 53.276 2.354 RESID 82 (N): CB 43.210 43.210 38.694 4.516 RESID 82 (N): H 7.970 7.970 7.850 0.120 RESID 85 (V): N 118.090 118.090 113.335 4.755 RESID 85 (V): CA 61.120 61.120 59.941 1.179 RESID 85 (V): CB 34.910 34.910 35.151 -0.241 RESID 85 (V): H 7.840 7.840 7.627 0.213 RESID 86 (S): N 119.050 119.050 120.641 -1.591 RESID 86 (S): CA 57.100 57.100 57.533 -0.433 RESID 86 (S): CB 65.400 65.400 65.825 -0.425 RESID 86 (S): H 8.240 8.240 8.068 0.172 RESID 87 (L): N 124.640 124.640 124.903 -0.263 RESID 87 (L): CA 53.750 53.750 53.627 0.123 RESID 87 (L): CB 46.320 46.320 44.905 1.415 RESID 87 (L): H 9.130 9.130 7.618 1.512 RESID 88 (Y): N 118.740 118.740 122.475 -3.735 RESID 88 (Y): CA 55.080 55.080 55.497 -0.417 RESID 88 (Y): CB 42.630 42.630 41.137 1.493 RESID 88 (Y): H 8.740 8.740 7.704 1.036 RESID 89 (G): N 103.920 103.920 106.991 -3.071 RESID 89 (G): CA 43.250 43.250 43.402 -0.152 RESID 89 (G): H 7.720 7.720 8.282 -0.562 RESID 90 (L): N 117.530 117.530 122.612 -5.082 RESID 90 (L): CA 53.200 53.200 54.182 -0.982 RESID 90 (L): CB 45.810 45.810 45.222 0.588 RESID 90 (L): H 8.520 8.520 8.119 0.401 RESID 91 (L): N 120.670 120.670 118.796 1.874 RESID 91 (L): CA 53.590 53.590 53.659 -0.069 RESID 91 (L): CB 46.330 46.330 45.747 0.583 RESID 91 (L): H 9.250 9.250 7.869 1.381 RESID 92 (G): N 108.770 108.770 108.515 0.255 RESID 92 (G): CA 46.520 46.520 46.125 0.395 RESID 92 (G): H 8.480 8.480 8.117 0.363 RESID 93 (A): N 126.760 126.760 121.323 5.437 RESID 93 (A): CA 49.890 49.890 51.068 -1.178 RESID 93 (A): CB 21.860 21.860 22.517 -0.657 RESID 93 (A): H 8.860 8.860 7.803 1.057 RESID 94 (G): N 107.510 107.510 106.828 0.682 RESID 94 (G): CA 42.760 42.760 43.890 -1.130 RESID 94 (G): H 8.880 8.880 7.815 1.065 RESID 95 (H): N 122.340 122.340 118.846 3.494 RESID 95 (H): CA 54.570 54.570 54.282 0.288 RESID 95 (H): CB 32.700 32.700 34.264 -1.564 RESID 95 (H): H 9.200 9.200 7.562 1.638 RESID 96 (G): N 112.170 112.170 107.908 4.262 RESID 96 (G): CA 43.150 43.150 44.388 -1.238 RESID 96 (G): H 8.620 8.620 8.281 0.339 RESID 97 (K): N 120.580 120.580 122.643 -2.063 RESID 97 (K): CA 54.890 54.890 54.744 0.146 RESID 97 (K): CB 35.560 35.560 37.933 -2.373 RESID 97 (K): H 9.010 9.010 8.889 0.121 RESID 98 (A): N 126.740 126.740 124.116 2.624 RESID 98 (A): CA 50.020 50.020 50.663 -0.643 RESID 98 (A): CB 22.380 22.380 22.204 0.176 RESID 98 (A): H 9.120 9.120 8.415 0.705 RESID 99 (K): N 122.360 122.360 124.092 -1.732 RESID 99 (K): CA 55.090 55.090 55.413 -0.323 RESID 99 (K): CB 34.970 34.970 35.135 -0.165 RESID 99 (K): H 8.580 8.580 8.427 0.153 RESID 100 (F): N 121.170 121.170 124.844 -3.674 RESID 100 (F): CA 56.390 56.390 57.754 -1.364 RESID 100 (F): CB 42.110 42.110 40.490 1.620 RESID 100 (F): H 8.750 8.750 8.371 0.379 RESID 101 (S): N 117.280 117.280 116.125 1.155 RESID 101 (S): CA 57.070 57.070 57.440 -0.370 RESID 101 (S): CB 65.830 65.830 64.765 1.065 RESID 101 (S): H 8.990 8.990 7.160 1.830 RESID 102 (S): N 117.600 117.600 116.617 0.983 RESID 102 (S): CA 56.500 56.500 58.171 -1.671 RESID 102 (S): CB 67.540 67.540 63.288 4.252 RESID 102 (S): H 8.680 8.680 8.334 0.346 RESID 103 (I): N 114.980 114.980 122.748 -7.768 RESID 103 (I): CA 59.180 59.180 60.306 -1.126 RESID 103 (I): CB 40.550 40.550 40.321 0.229 RESID 103 (I): H 7.700 7.700 8.120 -0.420 RESID 104 (F): N 123.710 123.710 122.598 1.112 RESID 104 (F): CA 53.190 53.190 57.920 -4.730 RESID 104 (F): CB 43.900 43.900 39.379 4.521 RESID 104 (F): H 8.590 8.590 8.615 -0.025 RESID 105 (G): N 109.080 109.080 111.246 -2.166 RESID 105 (G): CA 45.420 45.420 44.391 1.029 RESID 105 (G): H 8.400 8.400 8.455 -0.055 RESID 106 (Q): N 119.680 119.680 119.416 0.264 RESID 106 (Q): CA 53.720 53.720 55.370 -1.650 RESID 106 (Q): CB 30.100 30.100 29.784 0.317 RESID 106 (Q): H 8.530 8.530 8.195 0.335 RESID 107 (S): N 119.160 119.160 118.203 0.957 RESID 107 (S): CA 57.360 57.360 58.132 -0.772 RESID 107 (S): CB 66.050 66.050 64.256 1.794 RESID 107 (S): H 8.800 8.800 8.415 0.385 RESID 108 (E): N 125.360 125.360 120.638 4.722 RESID 108 (E): CA 58.910 58.910 55.479 3.431 RESID 108 (E): CB 40.880 40.880 32.600 8.280 RESID 108 (E): H 8.960 8.960 8.506 0.454 RESID 109 (S): N 118.890 118.890 115.880 3.010 RESID 109 (S): CA 56.710 56.710 57.306 -0.597 RESID 109 (S): CB 66.180 66.180 65.372 0.808 RESID 109 (S): H 9.080 9.080 8.448 0.632 RESID 110 (R): N 119.830 119.830 123.946 -4.116 RESID 110 (R): CA 58.390 58.390 55.191 3.199 RESID 110 (R): CB 40.940 40.940 33.746 7.194 RESID 110 (R): H 8.850 8.850 8.404 0.446 RESID 111 (S): N 114.870 114.870 116.251 -1.381 RESID 111 (S): CA 57.290 57.290 57.090 0.200 RESID 111 (S): CB 66.110 66.110 66.470 -0.360 RESID 111 (S): H 8.740 8.740 8.416 0.324 RESID 112 (K): N 120.870 120.870 120.495 0.375 RESID 112 (K): CA 55.150 55.150 55.663 -0.513 RESID 112 (K): CB 36.330 36.330 36.165 0.165 RESID 112 (K): H 8.520 8.520 8.474 0.046 RESID 113 (T): N 121.390 121.390 116.057 5.333 RESID 113 (T): CA 61.250 61.250 60.741 0.509 RESID 113 (T): CB 70.010 70.010 70.664 -0.654 RESID 113 (T): H 8.440 8.440 8.437 0.003 RESID 114 (S): N 120.730 120.730 118.342 2.388 RESID 114 (S): CA 56.190 56.190 57.676 -1.486 RESID 114 (S): CB 66.380 66.380 64.493 1.887 RESID 114 (S): H 9.350 9.350 8.319 1.031 RESID 115 (L): N 121.540 121.540 124.466 -2.926 RESID 115 (L): CA 55.480 55.480 54.002 1.478 RESID 115 (L): CB 42.890 42.890 44.643 -1.753 RESID 115 (L): H 8.200 8.200 8.729 -0.529 RESID 116 (A): N 129.060 129.060 123.835 5.225 RESID 116 (A): CA 49.960 49.960 50.202 -0.242 RESID 116 (A): CB 20.310 20.310 22.441 -2.131 RESID 116 (A): H 8.600 8.600 8.130 0.470 RESID 117 (Y): N 115.890 115.890 124.646 -8.756 RESID 117 (Y): CA 55.150 55.150 57.229 -2.079 RESID 117 (Y): CB 41.200 41.200 42.119 -0.919 RESID 117 (Y): H 8.450 8.450 7.896 0.554 RESID 118 (G): N 107.330 107.330 110.581 -3.251 RESID 118 (G): CA 45.940 45.940 45.084 0.856 RESID 118 (G): H 9.340 9.340 7.632 1.708 RESID 119 (A): N 118.880 118.880 119.056 -0.176 RESID 119 (A): CA 51.320 51.320 50.765 0.555 RESID 119 (A): CB 22.120 22.120 22.184 -0.064 RESID 119 (A): H 8.770 8.770 6.527 2.243 RESID 120 (G): N 105.730 105.730 105.083 0.647 RESID 120 (G): CA 45.650 45.650 44.479 1.171 RESID 120 (G): H 7.940 7.940 7.402 0.538 RESID 121 (L): N 115.480 115.480 119.239 -3.759 RESID 121 (L): CA 52.980 52.980 53.665 -0.685 RESID 121 (L): CB 46.460 46.460 45.742 0.718 RESID 121 (L): H 9.010 9.010 8.463 0.547 RESID 122 (Q): N 112.530 112.530 120.699 -8.169 RESID 122 (Q): CA 54.780 54.780 54.260 0.520 RESID 122 (Q): CB 31.400 31.400 32.439 -1.039 RESID 122 (Q): H 8.090 8.090 8.017 0.073 RESID 123 (F): N 126.050 126.050 125.098 0.952 RESID 123 (F): CA 54.180 54.180 56.695 -2.515 RESID 123 (F): CB 42.560 42.560 41.285 1.275 RESID 123 (F): H 10.020 10.020 8.840 1.180 RESID 124 (N): N 121.910 121.910 122.305 -0.395 RESID 124 (N): CA 50.940 50.940 50.467 0.473 RESID 124 (N): CB 40.360 40.360 38.547 1.813 RESID 124 (N): H 9.520 9.520 8.206 1.314 RESID 125 (P): CA 63.390 63.390 62.157 1.233 RESID 125 (P): CB 31.210 31.210 32.512 -1.302 RESID 126 (H): N 116.830 116.830 116.816 0.014 RESID 126 (H): CA 54.110 54.110 58.309 -4.199 RESID 126 (H): CB 34.910 34.910 28.178 6.732 RESID 126 (H): H 7.630 7.630 8.518 -0.888 RESID 127 (P): CA 65.370 65.370 63.367 2.003 RESID 127 (P): CB 31.030 31.030 32.218 -1.188 RESID 128 (N): N 114.680 114.680 117.243 -2.563 RESID 128 (N): CA 53.990 53.990 53.345 0.645 RESID 128 (N): CB 40.550 40.550 38.120 2.429 RESID 128 (N): H 10.460 10.460 8.599 1.861 RESID 129 (F): N 119.630 119.630 117.196 2.434 RESID 129 (F): CA 56.530 56.530 56.935 -0.405 RESID 129 (F): CB 44.310 44.310 42.267 2.043 RESID 129 (F): H 8.340 8.340 7.510 0.830 RESID 130 (V): N 123.000 123.000 121.085 1.915 RESID 130 (V): CA 60.340 60.340 60.700 -0.360 RESID 130 (V): CB 34.970 34.970 35.111 -0.141 RESID 130 (V): H 7.820 7.820 9.468 -1.648 RESID 131 (I): N 124.470 124.470 128.185 -3.715 RESID 131 (I): CA 60.210 60.210 60.872 -0.662 RESID 131 (I): CB 39.510 39.510 39.472 0.038 RESID 131 (I): H 8.830 8.830 8.313 0.517 RESID 132 (D): N 130.700 130.700 128.665 2.035 RESID 132 (D): CA 53.530 53.530 53.402 0.128 RESID 132 (D): CB 47.620 47.620 44.112 3.508 RESID 132 (D): H 9.040 9.040 8.564 0.476 RESID 133 (A): N 126.900 126.900 126.541 0.359 RESID 133 (A): CA 51.390 51.390 50.893 0.497 RESID 133 (A): CB 21.730 21.730 23.052 -1.322 RESID 133 (A): H 8.800 8.800 8.631 0.169 RESID 134 (S): N 113.760 113.760 118.214 -4.454 RESID 134 (S): CA 58.140 58.140 57.194 0.945 RESID 134 (S): CB 67.020 67.020 66.062 0.958 RESID 134 (S): H 9.160 9.160 8.516 0.644 RESID 135 (Y): N 118.500 118.500 119.512 -1.012 RESID 135 (Y): CA 55.690 55.690 55.416 0.274 RESID 135 (Y): CB 43.150 43.150 41.550 1.600 RESID 135 (Y): H 8.820 8.820 8.144 0.676 RESID 136 (E): N 126.290 126.290 121.708 4.582 RESID 136 (E): CA 53.530 53.530 55.019 -1.488 RESID 136 (E): CB 34.450 34.450 34.447 0.003 RESID 136 (E): H 8.380 8.380 8.925 -0.545 RESID 137 (Y): N 123.630 123.630 121.304 2.326 RESID 137 (Y): CA 55.670 55.670 55.918 -0.248 RESID 137 (Y): CB 43.150 43.150 41.218 1.932 RESID 137 (Y): H 9.300 9.300 8.105 1.195 RESID 138 (S): N 118.300 118.300 115.778 2.522 RESID 138 (S): CA 58.270 58.270 56.904 1.366 RESID 138 (S): CB 67.090 67.090 66.269 0.821 RESID 138 (S): H 7.980 7.980 8.883 -0.903 RESID 139 (K): N 127.450 127.450 125.191 2.259 RESID 139 (K): CA 55.160 55.160 55.874 -0.715 RESID 139 (K): CB 32.640 32.640 33.120 -0.480 RESID 139 (K): H 8.630 8.630 8.614 0.016 RESID 140 (L): N 129.650 129.650 127.255 2.395 RESID 140 (L): CA 52.500 52.500 53.805 -1.305 RESID 140 (L): CB 40.000 40.000 43.996 -3.996 RESID 140 (L): H 9.060 9.060 8.050 1.010 RESID 141 (D): N 121.470 121.470 122.269 -0.799 RESID 141 (D): CA 57.190 57.190 56.430 0.760 RESID 141 (D): CB 39.730 39.730 40.740 -1.010 RESID 141 (D): H 8.590 8.590 8.653 -0.063 RESID 142 (D): N 121.510 121.510 119.843 1.667 RESID 142 (D): CA 55.180 55.180 55.451 -0.271 RESID 142 (D): CB 41.090 41.090 41.095 -0.005 RESID 142 (D): H 8.430 8.430 8.441 -0.011 RESID 143 (V): N 121.420 121.420 112.709 8.711 RESID 143 (V): CA 62.240 62.240 60.204 2.036 RESID 143 (V): CB 31.280 31.280 34.474 -3.194 RESID 143 (V): H 8.020 8.020 7.707 0.313 RESID 144 (K): N 127.950 127.950 122.806 5.144 RESID 144 (K): CA 55.440 55.440 55.922 -0.482 RESID 144 (K): CB 32.640 32.640 33.695 -1.055 RESID 144 (K): H 8.660 8.660 8.402 0.258 RESID 145 (V): N 124.120 124.120 126.071 -1.951 RESID 145 (V): CA 55.910 55.910 59.972 -4.062 RESID 145 (V): CB 32.570 32.570 33.983 -1.413 RESID 145 (V): H 8.720 8.720 7.877 0.843 RESID 146 (G): N 116.240 116.240 115.104 1.136 RESID 146 (G): CA 44.080 44.080 44.263 -0.183 RESID 146 (G): H 8.400 8.400 8.442 -0.042 RESID 147 (T): N 124.620 124.620 121.827 2.793 RESID 147 (T): CA 61.450 61.450 61.535 -0.085 RESID 147 (T): CB 70.260 70.260 71.225 -0.965 RESID 147 (T): H 9.080 9.080 8.977 0.103 RESID 148 (W): N 124.790 124.790 127.704 -2.914 RESID 148 (W): CA 54.770 54.770 56.273 -1.502 RESID 148 (W): CB 33.090 33.090 32.373 0.717 RESID 148 (W): H 8.510 8.510 8.865 -0.355 RESID 149 (M): N 118.880 118.880 121.104 -2.224 RESID 149 (M): CA 54.540 54.540 54.930 -0.390 RESID 149 (M): CB 34.640 34.640 35.271 -0.631 RESID 149 (M): H 9.150 9.150 9.333 -0.183 RESID 150 (L): N 122.830 122.830 123.494 -0.664 RESID 150 (L): CA 54.100 54.100 53.390 0.710 RESID 150 (L): CB 45.800 45.800 45.064 0.736 RESID 150 (L): H 8.480 8.480 8.074 0.406 RESID 151 (G): N 112.730 112.730 109.017 3.713 RESID 151 (G): CA 45.940 45.940 45.997 -0.057 RESID 151 (G): H 9.820 9.820 8.176 1.644 RESID 152 (A): N 119.460 119.460 120.045 -0.585 RESID 152 (A): CA 49.760 49.760 50.798 -1.038 RESID 152 (A): CB 22.700 22.700 23.020 -0.320 RESID 152 (A): H 8.840 8.840 8.508 0.332 RESID 153 (G): N 104.360 104.360 106.289 -1.929 RESID 153 (G): CA 46.440 46.440 44.489 1.951 RESID 153 (G): H 8.540 8.540 8.745 -0.205 RESID 154 (Y): N 120.680 120.680 115.129 5.551 RESID 154 (Y): CA 55.370 55.370 55.527 -0.157 RESID 154 (Y): CB 44.250 44.250 41.408 2.841 RESID 154 (Y): H 8.310 8.310 7.655 0.655 RESID 155 (R): N 127.050 127.050 123.564 3.486 RESID 155 (R): CA 53.480 53.480 55.532 -2.051 RESID 155 (R): CB 32.160 32.160 31.182 0.978 RESID 155 (R): H 7.640 7.640 8.613 -0.973 N HA C CA CB H RESID 3 (E): -1.361 ----- ----- -0.215 -0.470 -0.798 RESID 4 (S): 1.870 ----- ----- -0.236 -0.627 0.193 RESID 5 (S): 2.119 ----- ----- 0.608 0.382 0.620 RESID 6 (I): -0.726 ----- ----- -6.042 -7.167 1.510 RESID 7 (S): -4.382 ----- ----- 0.894 0.358 0.640 RESID 8 (I): -10.295 ----- ----- -1.409 -1.239 -0.446 RESID 9 (G): -1.142 ----- ----- -0.006 ----- 0.835 RESID 10 (Y): 2.564 ----- ----- 0.070 -0.732 0.738 RESID 11 (A): 2.213 ----- ----- -1.377 -0.608 -0.944 RESID 12 (Q): -2.963 ----- ----- -0.269 -1.831 0.095 RESID 13 (S): 4.482 ----- ----- 0.643 0.159 -0.080 RESID 14 (R): -3.969 ----- ----- 0.188 0.214 -0.064 RESID 15 (V): -4.892 ----- ----- -0.355 -1.635 0.549 RESID 16 (K): -0.471 ----- ----- -1.056 1.691 0.166 RESID 17 (E): -5.320 ----- ----- -0.445 2.140 -0.571 RESID 18 (D): -0.714 ----- ----- 2.866 -6.125 -0.294 RESID 19 (G): 7.725 ----- ----- -0.721 ----- 0.570 RESID 20 (Y): -5.650 ----- ----- 3.009 4.383 0.101 RESID 21 (K): 3.482 ----- ----- -0.650 -3.483 -0.495 RESID 22 (L): -0.216 ----- ----- 1.921 -1.482 0.433 RESID 23 (D): -0.514 ----- ----- -2.076 -3.546 -0.021 RESID 24 (K): 0.416 ----- ----- 1.305 -2.443 1.409 RESID 25 (N): 4.160 ----- ----- 4.173 3.950 0.165 RESID 26 (P): ----- ----- ----- 0.540 -2.701 ----- RESID 27 (R): 1.531 ----- ----- -0.225 1.762 -0.110 RESID 28 (G): 3.651 ----- ----- 2.122 ----- 0.632 RESID 29 (F): 2.991 ----- ----- -1.743 0.548 0.437 RESID 30 (N): -4.590 ----- ----- -2.110 4.453 -0.232 RESID 31 (L): 1.313 ----- ----- -0.106 0.052 0.420 RESID 32 (K): -1.429 ----- ----- 1.164 -0.341 0.856 RESID 33 (Y): 0.681 ----- ----- -1.371 0.548 0.202 RESID 34 (R): 7.691 ----- ----- -2.307 0.585 0.359 RESID 35 (Y): -2.541 ----- ----- -0.418 0.229 0.572 RESID 39 (N): 9.141 ----- ----- 0.439 0.106 -0.767 RESID 40 (D): -2.269 ----- ----- 2.566 1.653 0.669 RESID 41 (W): 3.250 ----- ----- -0.567 3.220 1.253 RESID 42 (G): -0.563 ----- ----- 1.560 ----- 0.410 RESID 43 (V): -2.517 ----- ----- -2.566 0.310 0.923 RESID 44 (I): -1.138 ----- ----- -0.278 0.819 1.071 RESID 45 (G): -3.445 ----- ----- -0.686 ----- 0.684 RESID 46 (S): -2.420 ----- ----- -1.141 -2.335 1.085 RESID 47 (F): 2.434 ----- ----- -1.421 -0.357 -0.101 RESID 48 (A): 7.986 ----- ----- -0.125 -1.673 0.235 RESID 49 (Q): -5.657 ----- ----- -0.996 -2.172 -0.707 RESID 50 (T): -4.011 ----- ----- -2.288 -0.474 0.418 RESID 51 (R): -7.413 ----- ----- 0.224 0.849 0.378 RESID 52 (R): -3.300 ----- ----- 2.090 -1.587 0.333 RESID 53 (G): -0.233 ----- ----- -0.307 ----- -0.729 RESID 54 (F): -3.916 ----- ----- -3.065 -8.290 -0.326 RESID 55 (E): -2.363 ----- ----- -0.126 0.769 0.261 RESID 56 (E): -3.195 ----- ----- -0.092 -0.153 -0.113 RESID 57 (S): 2.254 ----- ----- -2.151 0.905 0.299 RESID 58 (V): -2.722 ----- ----- -4.332 -1.887 -0.071 RESID 59 (D): -1.561 ----- ----- 0.999 0.425 0.541 RESID 60 (G): -2.550 ----- ----- 0.760 ----- 0.556 RESID 61 (F): -0.969 ----- ----- -0.860 0.678 -0.113 RESID 62 (K): -3.424 ----- ----- 1.361 -1.883 0.653 RESID 63 (L): 1.829 ----- ----- -0.701 -0.317 -0.044 RESID 64 (I): -1.983 ----- ----- -1.274 -0.003 0.305 RESID 65 (D): -2.667 ----- ----- 2.141 -1.270 -0.302 RESID 66 (G): -1.878 ----- ----- 0.013 ----- 0.202 RESID 67 (D): -0.305 ----- ----- 2.040 -10.916 0.320 RESID 68 (F): 6.853 ----- ----- -1.269 -1.206 -0.128 RESID 69 (K): 3.962 ----- ----- -0.508 1.157 -0.157 RESID 70 (Y): -2.713 ----- ----- -1.171 -2.299 0.221 RESID 71 (Y): 2.060 ----- ----- -1.258 1.153 1.093 RESID 72 (S): -1.025 ----- ----- -1.384 -0.607 0.625 RESID 73 (V): -4.427 ----- ----- -0.210 -0.164 0.106 RESID 74 (T): -1.674 ----- ----- -0.586 1.141 1.015 RESID 75 (A): -3.110 ----- ----- 0.047 0.057 0.482 RESID 76 (G): -3.195 ----- ----- 0.900 ----- 0.779 RESID 77 (P): ----- ----- ----- -1.081 -0.779 ----- RESID 78 (V): -4.555 ----- ----- -2.491 -2.507 0.232 RESID 79 (F): 6.240 ----- ----- -0.181 -0.393 1.708 RESID 80 (R): 6.608 ----- ----- -1.072 -0.824 0.048 RESID 81 (I): 0.874 ----- ----- -1.072 -0.938 -0.691 RESID 82 (N): -1.687 ----- ----- 2.354 4.516 0.120 RESID 85 (V): 4.755 ----- ----- 1.179 -0.241 0.213 RESID 86 (S): -1.591 ----- ----- -0.433 -0.425 0.172 RESID 87 (L): -0.263 ----- ----- 0.123 1.415 1.512 RESID 88 (Y): -3.735 ----- ----- -0.417 1.493 1.036 RESID 89 (G): -3.071 ----- ----- -0.152 ----- -0.562 RESID 90 (L): -5.082 ----- ----- -0.982 0.588 0.401 RESID 91 (L): 1.874 ----- ----- -0.069 0.583 1.381 RESID 92 (G): 0.255 ----- ----- 0.395 ----- 0.363 RESID 93 (A): 5.437 ----- ----- -1.178 -0.657 1.057 RESID 94 (G): 0.682 ----- ----- -1.130 ----- 1.065 RESID 95 (H): 3.494 ----- ----- 0.288 -1.564 1.638 RESID 96 (G): 4.262 ----- ----- -1.238 ----- 0.339 RESID 97 (K): -2.063 ----- ----- 0.146 -2.373 0.121 RESID 98 (A): 2.624 ----- ----- -0.643 0.176 0.705 RESID 99 (K): -1.732 ----- ----- -0.323 -0.165 0.153 RESID 100 (F): -3.674 ----- ----- -1.364 1.620 0.379 RESID 101 (S): 1.155 ----- ----- -0.370 1.065 1.830 RESID 102 (S): 0.983 ----- ----- -1.671 4.252 0.346 RESID 103 (I): -7.768 ----- ----- -1.126 0.229 -0.420 RESID 104 (F): 1.112 ----- ----- -4.730 4.521 -0.025 RESID 105 (G): -2.166 ----- ----- 1.029 ----- -0.055 RESID 106 (Q): 0.264 ----- ----- -1.650 0.317 0.335 RESID 107 (S): 0.957 ----- ----- -0.772 1.794 0.385 RESID 108 (E): 4.722 ----- ----- 3.431 8.280 0.454 RESID 109 (S): 3.010 ----- ----- -0.597 0.808 0.632 RESID 110 (R): -4.116 ----- ----- 3.199 7.194 0.446 RESID 111 (S): -1.381 ----- ----- 0.200 -0.360 0.324 RESID 112 (K): 0.375 ----- ----- -0.513 0.165 0.046 RESID 113 (T): 5.333 ----- ----- 0.509 -0.654 0.003 RESID 114 (S): 2.388 ----- ----- -1.486 1.887 1.031 RESID 115 (L): -2.926 ----- ----- 1.478 -1.753 -0.529 RESID 116 (A): 5.225 ----- ----- -0.242 -2.131 0.470 RESID 117 (Y): -8.756 ----- ----- -2.079 -0.919 0.554 RESID 118 (G): -3.251 ----- ----- 0.856 ----- 1.708 RESID 119 (A): -0.176 ----- ----- 0.555 -0.064 2.243 RESID 120 (G): 0.647 ----- ----- 1.171 ----- 0.538 RESID 121 (L): -3.759 ----- ----- -0.685 0.718 0.547 RESID 122 (Q): -8.169 ----- ----- 0.520 -1.039 0.073 RESID 123 (F): 0.952 ----- ----- -2.515 1.275 1.180 RESID 124 (N): -0.395 ----- ----- 0.473 1.813 1.314 RESID 125 (P): ----- ----- ----- 1.233 -1.302 ----- RESID 126 (H): 0.014 ----- ----- -4.199 6.732 -0.888 RESID 127 (P): ----- ----- ----- 2.003 -1.188 ----- RESID 128 (N): -2.563 ----- ----- 0.645 2.429 1.861 RESID 129 (F): 2.434 ----- ----- -0.405 2.043 0.830 RESID 130 (V): 1.915 ----- ----- -0.360 -0.141 -1.648 RESID 131 (I): -3.715 ----- ----- -0.662 0.038 0.517 RESID 132 (D): 2.035 ----- ----- 0.128 3.508 0.476 RESID 133 (A): 0.359 ----- ----- 0.497 -1.322 0.169 RESID 134 (S): -4.454 ----- ----- 0.945 0.958 0.644 RESID 135 (Y): -1.012 ----- ----- 0.274 1.600 0.676 RESID 136 (E): 4.582 ----- ----- -1.488 0.003 -0.545 RESID 137 (Y): 2.326 ----- ----- -0.248 1.932 1.195 RESID 138 (S): 2.522 ----- ----- 1.366 0.821 -0.903 RESID 139 (K): 2.259 ----- ----- -0.715 -0.480 0.016 RESID 140 (L): 2.395 ----- ----- -1.305 -3.996 1.010 RESID 141 (D): -0.799 ----- ----- 0.760 -1.010 -0.063 RESID 142 (D): 1.667 ----- ----- -0.271 -0.005 -0.011 RESID 143 (V): 8.711 ----- ----- 2.036 -3.194 0.313 RESID 144 (K): 5.144 ----- ----- -0.482 -1.055 0.258 RESID 145 (V): -1.951 ----- ----- -4.062 -1.413 0.843 RESID 146 (G): 1.136 ----- ----- -0.183 ----- -0.042 RESID 147 (T): 2.793 ----- ----- -0.085 -0.965 0.103 RESID 148 (W): -2.914 ----- ----- -1.502 0.717 -0.355 RESID 149 (M): -2.224 ----- ----- -0.390 -0.631 -0.183 RESID 150 (L): -0.664 ----- ----- 0.710 0.736 0.406 RESID 151 (G): 3.713 ----- ----- -0.057 ----- 1.644 RESID 152 (A): -0.585 ----- ----- -1.038 -0.320 0.332 RESID 153 (G): -1.929 ----- ----- 1.951 ----- -0.205 RESID 154 (Y): 5.551 ----- ----- -0.157 2.841 0.655 RESID 155 (R): 3.486 ----- ----- -2.051 0.978 -0.973 DATA CS_STAT_INFO N RMS: 3.639 ppm Count: 145 Average Difference: 0.105 +/- 3.650 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 149 Average Difference: 0.261 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 2.484 ppm Count: 129 Average Difference: 0.016 +/- 2.494 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 145 Average Difference: -0.344 +/- 0.642 ppm