For BMRB entry 18298: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.028 0.272 RESID 2 (A): CA 52.580 52.580 54.361 -1.781 RESID 2 (A): CB 19.520 19.520 18.740 0.780 RESID 5 (K): HA 4.020 4.020 4.451 -0.431 RESID 5 (K): CA 57.010 57.010 55.590 1.420 RESID 5 (K): CB 34.070 34.070 34.067 0.003 RESID 6 (K): N 121.780 121.780 120.998 0.782 RESID 6 (K): HA 4.610 4.610 4.622 -0.012 RESID 6 (K): CA 54.380 54.380 54.157 0.223 RESID 6 (K): CB 36.280 36.280 36.171 0.109 RESID 6 (K): H 8.200 8.200 7.936 0.264 RESID 7 (W): N 119.830 119.830 118.517 1.313 RESID 7 (W): HA 5.050 5.050 5.121 -0.071 RESID 7 (W): CA 57.360 57.360 56.490 0.870 RESID 7 (W): CB 31.110 31.110 30.859 0.251 RESID 7 (W): H 8.560 8.560 8.434 0.126 RESID 8 (Y): N 119.950 119.950 120.587 -0.637 RESID 8 (Y): HA 4.730 4.730 5.073 -0.343 RESID 8 (Y): CA 57.200 57.200 56.179 1.021 RESID 8 (Y): CB 42.050 42.050 42.498 -0.448 RESID 8 (Y): H 9.240 9.240 9.519 -0.279 RESID 9 (I): N 119.610 119.610 121.455 -1.845 RESID 9 (I): HA 4.100 4.100 5.273 -1.173 RESID 9 (I): CA 61.320 61.320 60.808 0.512 RESID 9 (I): CB 38.620 38.620 38.996 -0.376 RESID 9 (I): H 9.270 9.270 9.044 0.226 RESID 10 (V): N 128.380 128.380 127.586 0.794 RESID 10 (V): HA 3.800 3.800 4.516 -0.716 RESID 10 (V): CA 61.420 61.420 61.232 0.188 RESID 10 (V): CB 32.900 32.900 32.552 0.348 RESID 10 (V): H 9.000 9.000 8.915 0.085 RESID 11 (L): N 125.330 125.330 128.132 -2.802 RESID 11 (L): HA 5.080 5.080 5.085 -0.005 RESID 11 (L): CA 53.040 53.040 53.578 -0.538 RESID 11 (L): CB 44.240 44.240 42.751 1.489 RESID 11 (L): H 8.190 8.190 8.304 -0.114 RESID 12 (T): N 116.620 116.620 115.998 0.622 RESID 12 (T): HA 4.750 4.750 4.655 0.095 RESID 12 (T): CA 59.740 59.740 60.412 -0.672 RESID 12 (T): CB 70.740 70.740 70.662 0.078 RESID 12 (T): H 9.150 9.150 8.607 0.543 RESID 13 (M): N 120.640 120.640 120.948 -0.308 RESID 13 (M): HA 4.380 4.380 4.781 -0.401 RESID 13 (M): CA 55.650 55.650 54.599 1.051 RESID 13 (M): CB 33.480 33.480 34.468 -0.988 RESID 13 (M): H 8.280 8.280 8.818 -0.538 RESID 14 (S): HA 4.240 4.240 4.118 0.122 RESID 14 (S): CA 60.050 60.050 60.368 -0.318 RESID 14 (S): CB 62.840 62.840 63.303 -0.463 RESID 15 (G): N 116.580 116.580 114.846 1.734 RESID 15 (G): CA 45.310 45.310 45.046 0.264 RESID 15 (G): H 9.150 9.150 8.541 0.609 RESID 16 (Y): N 119.700 119.700 120.100 -0.400 RESID 16 (Y): HA 4.450 4.450 4.574 -0.124 RESID 16 (Y): CA 58.600 58.600 58.007 0.593 RESID 16 (Y): CB 38.030 38.030 38.657 -0.627 RESID 16 (Y): H 8.000 8.000 8.339 -0.339 RESID 17 (E): N 123.180 123.180 122.498 0.682 RESID 17 (E): HA 3.600 3.600 3.868 -0.268 RESID 17 (E): CA 62.540 62.540 60.698 1.842 RESID 17 (E): CB 28.630 28.630 28.511 0.119 RESID 17 (E): H 10.430 10.430 8.717 1.713 RESID 18 (E): N 116.360 116.360 118.042 -1.682 RESID 18 (E): HA 3.810 3.810 3.981 -0.171 RESID 18 (E): CA 60.820 60.820 59.476 1.344 RESID 18 (E): CB 28.410 28.410 29.077 -0.667 RESID 18 (E): H 9.090 9.090 8.790 0.300 RESID 19 (K): N 119.760 119.760 119.133 0.627 RESID 19 (K): HA 4.170 4.170 4.008 0.162 RESID 19 (K): CA 58.390 58.390 59.349 -0.959 RESID 19 (K): CB 31.870 31.870 32.273 -0.403 RESID 19 (K): H 7.460 7.460 7.888 -0.428 RESID 20 (V): N 121.290 121.290 120.642 0.648 RESID 20 (V): HA 3.680 3.680 3.631 0.049 RESID 20 (V): CA 68.080 68.080 67.087 0.993 RESID 20 (V): CB 31.380 31.380 31.634 -0.254 RESID 20 (V): H 8.310 8.310 8.465 -0.155 RESID 21 (K): N 119.620 119.620 119.802 -0.182 RESID 21 (K): HA 3.860 3.860 3.922 -0.062 RESID 21 (K): CA 60.830 60.830 60.133 0.697 RESID 21 (K): CB 33.590 33.590 32.189 1.401 RESID 21 (K): H 7.860 7.860 8.298 -0.438 RESID 22 (E): N 116.940 116.940 119.552 -2.612 RESID 22 (E): HA 4.200 4.200 4.016 0.184 RESID 22 (E): CA 59.100 59.100 59.455 -0.355 RESID 22 (E): CB 30.000 30.000 29.559 0.441 RESID 22 (E): H 8.160 8.160 7.870 0.290 RESID 23 (N): N 117.540 117.540 118.282 -0.742 RESID 23 (N): HA 4.530 4.530 4.491 0.039 RESID 23 (N): CA 56.150 56.150 56.243 -0.093 RESID 23 (N): CB 39.050 39.050 38.193 0.857 RESID 23 (N): H 8.540 8.540 8.572 -0.032 RESID 24 (I): N 121.520 121.520 120.905 0.615 RESID 24 (I): HA 3.660 3.660 3.704 -0.044 RESID 24 (I): CA 67.060 67.060 65.940 1.120 RESID 24 (I): CB 38.130 38.130 37.755 0.374 RESID 24 (I): H 8.800 8.800 8.389 0.411 RESID 25 (E): N 118.660 118.660 120.749 -2.089 RESID 25 (E): HA 3.890 3.890 3.865 0.025 RESID 25 (E): CA 60.510 60.510 59.914 0.596 RESID 25 (E): CB 29.360 29.360 29.564 -0.204 RESID 25 (E): H 8.290 8.290 7.878 0.412 RESID 26 (K): N 118.220 118.220 117.796 0.424 RESID 26 (K): HA 4.200 4.200 4.237 -0.037 RESID 26 (K): CA 59.100 59.100 58.586 0.514 RESID 26 (K): CB 32.570 32.570 32.698 -0.128 RESID 26 (K): H 8.650 8.650 7.930 0.720 RESID 27 (K): N 121.810 121.810 121.090 0.720 RESID 27 (K): HA 4.260 4.260 4.149 0.111 RESID 27 (K): CA 59.520 59.520 59.381 0.139 RESID 27 (K): CB 32.950 32.950 32.174 0.776 RESID 27 (K): H 8.000 8.000 8.454 -0.454 RESID 28 (V): N 122.370 122.370 118.090 4.280 RESID 28 (V): HA 3.660 3.660 4.151 -0.491 RESID 28 (V): CA 67.060 67.060 64.820 2.240 RESID 28 (V): CB 31.940 31.940 31.967 -0.027 RESID 28 (V): H 8.710 8.710 8.051 0.659 RESID 29 (E): N 118.960 118.960 121.755 -2.795 RESID 29 (E): HA 4.050 4.050 4.114 -0.064 RESID 29 (E): CA 59.150 59.150 59.715 -0.565 RESID 29 (E): CB 29.850 29.850 29.557 0.293 RESID 29 (E): H 7.640 7.640 7.517 0.123 RESID 30 (A): N 119.820 119.820 122.322 -2.502 RESID 30 (A): HA 4.260 4.260 4.181 0.079 RESID 30 (A): CA 54.570 54.570 55.118 -0.548 RESID 30 (A): CB 19.290 19.290 18.620 0.670 RESID 30 (A): H 8.250 8.250 8.234 0.016 RESID 31 (T): N 106.190 106.190 108.153 -1.963 RESID 31 (T): HA 4.400 4.400 4.393 0.007 RESID 31 (T): CA 62.780 62.780 61.181 1.599 RESID 31 (T): CB 71.500 71.500 69.277 2.223 RESID 31 (T): H 7.970 7.970 7.610 0.360 RESID 32 (G): CA 46.330 46.330 46.263 0.067 RESID 33 (I): N 119.090 119.090 120.242 -1.152 RESID 33 (I): HA 4.230 4.230 3.971 0.259 RESID 33 (I): CA 61.220 61.220 60.292 0.928 RESID 33 (I): CB 37.120 37.120 35.856 1.264 RESID 33 (I): H 7.490 7.490 7.680 -0.190 RESID 34 (K): N 123.550 123.550 123.937 -0.387 RESID 34 (K): HA 4.270 4.270 4.254 0.016 RESID 34 (K): CA 57.300 57.300 56.947 0.353 RESID 34 (K): CB 33.170 33.170 32.121 1.049 RESID 34 (K): H 7.880 7.880 7.661 0.219 RESID 35 (N): HA 4.540 4.540 4.741 -0.201 RESID 35 (N): CA 54.190 54.190 53.784 0.406 RESID 35 (N): CB 37.990 37.990 38.776 -0.786 RESID 36 (L): N 117.980 117.980 118.671 -0.691 RESID 36 (L): HA 4.370 4.370 4.271 0.099 RESID 36 (L): CA 56.410 56.410 56.629 -0.219 RESID 36 (L): CB 43.880 43.880 42.811 1.069 RESID 36 (L): H 7.640 7.640 7.387 0.253 RESID 37 (V): N 116.140 116.140 115.628 0.512 RESID 37 (V): HA 4.310 4.310 4.056 0.254 RESID 37 (V): CA 61.400 61.400 61.749 -0.349 RESID 37 (V): CB 34.360 34.360 33.232 1.128 RESID 37 (V): H 7.430 7.430 7.115 0.315 RESID 38 (G): N 116.760 116.760 113.245 3.515 RESID 38 (G): CA 44.770 44.770 44.345 0.425 RESID 38 (G): H 9.100 9.100 8.360 0.740 RESID 39 (R): N 126.690 126.690 120.858 5.832 RESID 39 (R): HA 4.220 4.220 4.571 -0.351 RESID 39 (R): CA 57.320 57.320 55.489 1.831 RESID 39 (R): CB 32.400 32.400 31.612 0.788 RESID 39 (R): H 8.600 8.600 8.065 0.535 RESID 40 (I): N 117.670 117.670 122.930 -5.260 RESID 40 (I): HA 5.310 5.310 4.312 0.998 RESID 40 (I): CA 60.750 60.750 60.664 0.086 RESID 40 (I): CB 41.290 41.290 39.466 1.824 RESID 40 (I): H 7.920 7.920 8.451 -0.531 RESID 41 (V): N 125.420 125.420 126.459 -1.039 RESID 41 (V): HA 4.640 4.640 4.591 0.049 RESID 41 (V): CA 61.130 61.130 60.218 0.912 RESID 41 (V): CB 36.670 36.670 36.498 0.172 RESID 41 (V): H 9.720 9.720 9.576 0.144 RESID 42 (I): N 125.680 125.680 120.626 5.054 RESID 42 (I): HA 4.820 4.820 4.550 0.270 RESID 42 (I): CA 58.340 58.340 58.214 0.126 RESID 42 (I): CB 40.300 40.300 40.653 -0.353 RESID 42 (I): H 8.610 8.610 8.505 0.105 RESID 43 (P): HA 4.600 4.600 4.570 0.030 RESID 43 (P): CA 63.130 63.130 65.051 -1.921 RESID 43 (P): CB 31.770 31.770 31.773 -0.002 RESID 44 (I): N 123.410 123.410 114.445 8.965 RESID 44 (I): HA 4.750 4.750 4.162 0.588 RESID 44 (I): CA 59.740 59.740 62.550 -2.811 RESID 44 (I): CB 41.360 41.360 38.199 3.162 RESID 44 (I): H 8.530 8.530 7.642 0.888 RESID 45 (R): N 122.390 122.390 121.663 0.727 RESID 45 (R): HA 4.380 4.380 4.084 0.296 RESID 45 (R): CA 56.360 56.360 57.562 -1.202 RESID 45 (R): CB 31.700 31.700 30.481 1.219 RESID 45 (R): H 8.440 8.440 7.602 0.838 RESID 52 (S): HA 4.510 4.510 4.215 0.295 RESID 52 (S): CA 58.340 58.340 59.792 -1.452 RESID 52 (S): CB 64.070 64.070 63.358 0.712 RESID 53 (E): N 122.640 122.640 119.556 3.084 RESID 53 (E): HA 4.430 4.430 4.102 0.328 RESID 53 (E): CA 55.810 55.810 57.061 -1.251 RESID 53 (E): CB 31.680 31.680 28.672 3.009 RESID 53 (E): H 8.200 8.200 8.358 -0.158 RESID 54 (K): N 123.670 123.670 115.249 8.421 RESID 54 (K): HA 4.390 4.390 3.934 0.456 RESID 54 (K): CA 56.710 56.710 56.828 -0.117 RESID 54 (K): CB 32.040 32.040 30.575 1.465 RESID 54 (K): H 8.480 8.480 8.333 0.147 RESID 55 (L): N 124.190 124.190 119.865 4.325 RESID 55 (L): HA 3.850 3.850 3.871 -0.021 RESID 55 (L): CA 57.230 57.230 56.860 0.370 RESID 55 (L): CB 43.730 43.730 42.559 1.171 RESID 55 (L): H 7.450 7.450 7.882 -0.432 RESID 56 (F): N 115.250 115.250 113.281 1.969 RESID 56 (F): HA 4.760 4.760 4.838 -0.078 RESID 56 (F): CA 53.950 53.950 54.679 -0.729 RESID 56 (F): CB 39.520 39.520 39.939 -0.419 RESID 56 (F): H 8.940 8.940 7.906 1.034 RESID 57 (P): HA 4.230 4.230 4.330 -0.100 RESID 57 (P): CA 64.460 64.460 63.109 1.351 RESID 57 (P): CB 31.570 31.570 31.942 -0.372 RESID 58 (G): N 114.370 114.370 111.027 3.343 RESID 58 (G): CA 45.470 45.470 45.799 -0.329 RESID 58 (G): H 10.660 10.660 8.608 2.052 RESID 59 (Y): N 118.230 118.230 121.346 -3.116 RESID 59 (Y): HA 5.220 5.220 4.930 0.290 RESID 59 (Y): CA 54.540 54.540 57.153 -2.613 RESID 59 (Y): CB 39.190 39.190 39.652 -0.462 RESID 59 (Y): H 7.760 7.760 7.338 0.422 RESID 60 (V): N 120.900 120.900 120.277 0.623 RESID 60 (V): HA 4.180 4.180 4.000 0.180 RESID 60 (V): CA 62.380 62.380 60.701 1.679 RESID 60 (V): CB 34.570 34.570 35.780 -1.210 RESID 60 (V): H 8.790 8.790 8.138 0.652 RESID 61 (F): N 127.100 127.100 124.191 2.909 RESID 61 (F): HA 5.090 5.090 5.590 -0.500 RESID 61 (F): CA 58.240 58.240 55.406 2.834 RESID 61 (F): CB 39.400 39.400 40.617 -1.217 RESID 61 (F): H 8.490 8.490 8.245 0.245 RESID 62 (V): N 123.500 123.500 121.376 2.124 RESID 62 (V): HA 4.950 4.950 4.701 0.249 RESID 62 (V): CA 61.300 61.300 59.659 1.641 RESID 62 (V): CB 35.450 35.450 35.938 -0.488 RESID 62 (V): H 9.430 9.430 9.578 -0.148 RESID 63 (E): N 132.530 132.530 127.991 4.539 RESID 63 (E): HA 4.390 4.390 5.070 -0.680 RESID 63 (E): CA 53.970 53.970 54.254 -0.284 RESID 63 (E): CB 29.750 29.750 31.362 -1.612 RESID 63 (E): H 8.410 8.410 8.091 0.319 RESID 64 (M): N 121.990 121.990 121.590 0.400 RESID 64 (M): HA 5.200 5.200 4.674 0.526 RESID 64 (M): CA 55.670 55.670 54.297 1.373 RESID 64 (M): CB 36.650 36.650 38.275 -1.625 RESID 64 (M): H 9.690 9.690 8.560 1.130 RESID 65 (I): N 121.320 121.320 117.825 3.495 RESID 65 (I): HA 4.200 4.200 4.482 -0.282 RESID 65 (I): CA 60.660 60.660 60.685 -0.025 RESID 65 (I): CB 38.520 38.520 38.751 -0.231 RESID 65 (I): H 8.040 8.040 8.011 0.029 RESID 66 (M): N 123.000 123.000 126.881 -3.881 RESID 66 (M): HA 4.800 4.800 4.335 0.465 RESID 66 (M): CA 52.940 52.940 56.621 -3.681 RESID 66 (M): CB 29.770 29.770 33.327 -3.557 RESID 66 (M): H 7.980 7.980 8.595 -0.615 RESID 67 (N): N 123.240 123.240 120.979 2.261 RESID 67 (N): HA 4.590 4.590 4.688 -0.098 RESID 67 (N): CA 51.180 51.180 53.335 -2.155 RESID 67 (N): CB 38.750 38.750 40.535 -1.785 RESID 67 (N): H 7.450 7.450 7.966 -0.516 RESID 68 (D): HA 4.320 4.320 4.487 -0.167 RESID 68 (D): CA 58.170 58.170 57.145 1.025 RESID 68 (D): CB 40.670 40.670 40.731 -0.062 RESID 69 (E): N 119.550 119.550 119.812 -0.262 RESID 69 (E): HA 4.050 4.050 4.232 -0.182 RESID 69 (E): CA 59.840 59.840 58.658 1.182 RESID 69 (E): CB 29.210 29.210 29.528 -0.318 RESID 69 (E): H 8.100 8.100 8.697 -0.597 RESID 70 (A): N 123.570 123.570 122.690 0.880 RESID 70 (A): HA 3.960 3.960 4.241 -0.281 RESID 70 (A): CA 55.460 55.460 54.822 0.638 RESID 70 (A): CB 20.210 20.210 17.880 2.330 RESID 70 (A): H 8.670 8.670 8.017 0.653 RESID 71 (Y): N 117.620 117.620 119.954 -2.334 RESID 71 (Y): HA 3.860 3.860 3.936 -0.076 RESID 71 (Y): CA 61.760 61.760 62.525 -0.765 RESID 71 (Y): CB 38.710 38.710 38.590 0.120 RESID 71 (Y): H 8.520 8.520 8.235 0.285 RESID 72 (N): N 116.000 116.000 116.970 -0.970 RESID 72 (N): HA 4.240 4.240 4.419 -0.179 RESID 72 (N): CA 56.370 56.370 55.927 0.443 RESID 72 (N): CB 38.560 38.560 38.053 0.507 RESID 72 (N): H 8.200 8.200 8.158 0.042 RESID 73 (F): N 121.670 121.670 121.118 0.552 RESID 73 (F): HA 4.100 4.100 4.446 -0.346 RESID 73 (F): CA 61.320 61.320 60.848 0.472 RESID 73 (F): CB 39.470 39.470 39.805 -0.335 RESID 73 (F): H 8.200 8.200 7.717 0.483 RESID 74 (V): N 117.970 117.970 119.324 -1.354 RESID 74 (V): HA 3.530 3.530 3.577 -0.047 RESID 74 (V): CA 66.510 66.510 67.015 -0.505 RESID 74 (V): CB 32.350 32.350 31.424 0.926 RESID 74 (V): H 7.980 7.980 8.776 -0.796 RESID 75 (R): N 115.600 115.600 121.477 -5.877 RESID 75 (R): HA 3.780 3.780 4.164 -0.384 RESID 75 (R): CA 57.780 57.780 58.330 -0.549 RESID 75 (R): CB 29.070 29.070 29.469 -0.399 RESID 75 (R): H 8.360 8.360 8.340 0.020 RESID 76 (S): N 109.450 109.450 112.293 -2.843 RESID 76 (S): HA 4.290 4.290 4.323 -0.033 RESID 76 (S): CA 58.560 58.560 58.336 0.224 RESID 76 (S): CB 63.860 63.860 63.053 0.807 RESID 76 (S): H 7.160 7.160 7.554 -0.394 RESID 77 (V): N 127.930 127.930 125.704 2.226 RESID 77 (V): HA 3.980 3.980 3.839 0.141 RESID 77 (V): CA 61.160 61.160 62.304 -1.144 RESID 77 (V): CB 32.100 32.100 31.675 0.424 RESID 77 (V): H 7.350 7.350 8.087 -0.737 RESID 78 (P): HA 3.940 3.940 4.244 -0.304 RESID 78 (P): CA 64.500 64.500 63.401 1.099 RESID 78 (P): CB 31.420 31.420 32.089 -0.669 RESID 79 (Y): N 110.660 110.660 114.156 -3.496 RESID 79 (Y): HA 3.810 3.810 4.007 -0.197 RESID 79 (Y): CA 60.350 60.350 59.178 1.173 RESID 79 (Y): CB 35.570 35.570 36.115 -0.545 RESID 79 (Y): H 7.820 7.820 8.034 -0.214 RESID 80 (V): N 121.530 121.530 119.537 1.993 RESID 80 (V): HA 3.800 3.800 4.057 -0.257 RESID 80 (V): CA 64.720 64.720 61.939 2.781 RESID 80 (V): CB 31.480 31.480 32.393 -0.913 RESID 80 (V): H 7.700 7.700 7.282 0.418 RESID 81 (M): N 126.560 126.560 123.818 2.742 RESID 81 (M): HA 4.550 4.550 4.410 0.140 RESID 81 (M): CA 55.450 55.450 53.451 1.999 RESID 81 (M): CB 33.710 33.710 31.695 2.015 RESID 81 (M): H 9.140 9.140 8.289 0.851 RESID 82 (G): N 104.840 104.840 106.802 -1.962 RESID 82 (G): CA 44.300 44.300 44.277 0.023 RESID 82 (G): H 7.170 7.170 7.070 0.100 RESID 83 (F): N 117.510 117.510 118.254 -0.744 RESID 83 (F): HA 5.530 5.530 5.009 0.521 RESID 83 (F): CA 56.240 56.240 56.787 -0.547 RESID 83 (F): CB 43.050 43.050 42.986 0.063 RESID 83 (F): H 8.540 8.540 8.130 0.410 RESID 84 (V): N 124.460 124.460 122.441 2.019 RESID 84 (V): HA 3.990 3.990 4.092 -0.102 RESID 84 (V): CA 66.380 66.380 63.854 2.526 RESID 84 (V): CB 31.200 31.200 32.013 -0.813 RESID 84 (V): H 8.670 8.670 8.204 0.466 RESID 85 (S): N 125.090 125.090 121.380 3.710 RESID 85 (S): HA 5.290 5.290 4.722 0.568 RESID 85 (S): CA 58.750 58.750 57.692 1.058 RESID 85 (S): CB 67.990 67.990 65.199 2.791 RESID 85 (S): H 8.610 8.610 8.062 0.548 RESID 86 (S): N 115.890 115.890 118.440 -2.550 RESID 86 (S): HA 5.290 5.290 4.629 0.661 RESID 86 (S): CA 57.760 57.760 60.152 -2.392 RESID 86 (S): CB 64.280 64.280 63.689 0.591 RESID 86 (S): H 8.580 8.580 8.915 -0.335 RESID 88 (G): CA 44.930 44.930 44.720 0.210 RESID 89 (Q): N 118.410 118.410 120.715 -2.305 RESID 89 (Q): HA 4.860 4.860 4.356 0.504 RESID 89 (Q): CA 52.360 52.360 55.889 -3.529 RESID 89 (Q): CB 30.650 30.650 27.400 3.250 RESID 89 (Q): H 7.470 7.470 8.098 -0.628 RESID 90 (P): HA 4.520 4.520 4.739 -0.219 RESID 90 (P): CA 62.940 62.940 62.449 0.491 RESID 90 (P): CB 31.710 31.710 32.609 -0.899 RESID 91 (V): N 120.070 120.070 115.276 4.794 RESID 91 (V): HA 4.200 4.200 4.888 -0.688 RESID 91 (V): CA 62.090 62.090 58.672 3.418 RESID 91 (V): CB 33.740 33.740 32.515 1.225 RESID 91 (V): H 8.110 8.110 7.980 0.130 RESID 92 (P): HA 4.420 4.420 4.311 0.109 RESID 92 (P): CA 61.770 61.770 62.153 -0.383 RESID 92 (P): CB 31.850 31.850 32.280 -0.430 RESID 93 (V): N 123.550 123.550 121.185 2.365 RESID 93 (V): HA 3.930 3.930 4.046 -0.116 RESID 93 (V): CA 62.560 62.560 61.768 0.792 RESID 93 (V): CB 32.400 32.400 32.439 -0.039 RESID 93 (V): H 8.790 8.790 8.240 0.550 RESID 94 (K): N 127.710 127.710 126.281 1.429 RESID 94 (K): CA 57.100 57.100 56.636 0.464 RESID 94 (K): CB 33.260 33.260 33.227 0.033 RESID 94 (K): H 8.970 8.970 8.408 0.562 RESID 96 (R): HA 4.090 4.090 3.976 0.114 RESID 96 (R): CA 58.850 58.850 58.502 0.348 RESID 96 (R): CB 30.120 30.120 29.875 0.245 RESID 97 (E): N 115.180 115.180 116.032 -0.852 RESID 97 (E): HA 4.160 4.160 4.166 -0.006 RESID 97 (E): CA 58.800 58.800 57.704 1.096 RESID 97 (E): CB 30.040 30.040 29.922 0.118 RESID 97 (E): H 7.040 7.040 8.089 -1.049 RESID 98 (M): N 112.910 112.910 117.930 -5.020 RESID 98 (M): HA 4.650 4.650 4.167 0.483 RESID 98 (M): CA 53.180 53.180 57.690 -4.510 RESID 98 (M): CB 30.440 30.440 32.520 -2.080 RESID 98 (M): H 7.410 7.410 7.627 -0.217 RESID 99 (R): N 120.580 120.580 120.316 0.264 RESID 99 (R): HA 3.930 3.930 3.854 0.076 RESID 99 (R): CA 62.380 62.380 62.202 0.178 RESID 99 (R): CB 28.580 28.580 27.624 0.956 RESID 99 (R): H 7.330 7.330 8.084 -0.754 RESID 100 (P): HA 3.870 3.870 4.406 -0.536 RESID 100 (P): CA 65.550 65.550 65.379 0.171 RESID 100 (P): CB 30.480 30.480 31.443 -0.963 RESID 101 (I): N 114.020 114.020 118.636 -4.616 RESID 101 (I): HA 3.250 3.250 4.055 -0.805 RESID 101 (I): CA 62.640 62.640 62.291 0.349 RESID 101 (I): CB 34.990 34.990 37.034 -2.044 RESID 101 (I): H 6.300 6.300 7.994 -1.694 RESID 102 (L): N 117.890 117.890 121.452 -3.562 RESID 102 (L): HA 3.720 3.720 3.959 -0.239 RESID 102 (L): CA 57.900 57.900 57.564 0.336 RESID 102 (L): CB 41.350 41.350 40.065 1.285 RESID 102 (L): H 8.050 8.050 8.802 -0.752 RESID 103 (R): N 118.240 118.240 120.050 -1.810 RESID 103 (R): HA 4.420 4.420 4.468 -0.048 RESID 103 (R): CA 60.080 60.080 58.274 1.806 RESID 103 (R): CB 30.460 30.460 29.738 0.722 RESID 103 (R): H 8.330 8.330 8.067 0.263 RESID 104 (L): N 121.960 121.960 119.171 2.789 RESID 104 (L): HA 4.100 4.100 4.143 -0.043 RESID 104 (L): CA 58.130 58.130 57.126 1.004 RESID 104 (L): CB 42.470 42.470 42.242 0.228 RESID 104 (L): H 8.550 8.550 7.489 1.061 RESID 105 (A): N 117.500 117.500 118.026 -0.526 RESID 105 (A): HA 4.480 4.480 4.274 0.206 RESID 105 (A): CA 52.210 52.210 52.523 -0.313 RESID 105 (A): CB 20.010 20.010 19.275 0.735 RESID 105 (A): H 7.810 7.810 8.000 -0.190 RESID 106 (G): N 105.720 105.720 106.118 -0.398 RESID 106 (G): CA 45.840 45.840 45.915 -0.075 RESID 106 (G): H 7.610 7.610 7.530 0.080 RESID 107 (L): N 118.210 118.210 118.935 -0.725 RESID 107 (L): HA 4.420 4.420 4.285 0.136 RESID 107 (L): CA 55.310 55.310 55.773 -0.463 RESID 107 (L): CB 43.160 43.160 42.633 0.527 RESID 107 (L): H 8.140 8.140 8.032 0.108 RESID 108 (E): N 118.980 118.980 118.652 0.328 RESID 108 (E): HA 4.370 4.370 4.523 -0.153 RESID 108 (E): CA 55.640 55.640 55.710 -0.070 RESID 108 (E): CB 33.760 33.760 32.890 0.870 RESID 108 (E): H 7.000 7.000 7.630 -0.630 RESID 109 (E): N 126.820 126.820 126.307 0.513 RESID 109 (E): H 8.650 8.650 8.733 -0.083 RESID 110 (Y): N 117.680 117.680 124.538 -6.858 RESID 110 (Y): HA 4.830 4.830 4.888 -0.058 RESID 110 (Y): CA 56.080 56.080 56.568 -0.488 RESID 110 (Y): CB 39.420 39.420 39.566 -0.146 RESID 110 (Y): H 7.920 7.920 8.073 -0.153 RESID 111 (E): N 120.850 120.850 120.714 0.136 RESID 111 (E): HA 4.430 4.430 4.204 0.226 RESID 111 (E): CA 54.840 54.840 56.196 -1.356 RESID 111 (E): CB 31.770 31.770 30.547 1.223 RESID 111 (E): H 8.500 8.500 8.682 -0.182 RESID 112 (E): N 125.130 125.130 120.870 4.260 RESID 112 (E): HA 4.330 4.330 4.161 0.169 RESID 112 (E): CA 57.150 57.150 57.016 0.134 RESID 112 (E): CB 30.920 30.920 29.245 1.675 RESID 112 (E): H 8.660 8.660 8.597 0.063 RESID 113 (K): N 125.310 125.310 117.749 7.561 RESID 113 (K): HA 4.540 4.540 4.490 0.050 RESID 113 (K): CA 55.470 55.470 56.416 -0.945 RESID 113 (K): CB 33.290 33.290 32.131 1.159 RESID 113 (K): H 8.600 8.600 8.326 0.274 RESID 114 (K): N 120.070 120.070 119.916 0.154 RESID 114 (K): HA 4.290 4.290 4.464 -0.174 RESID 114 (K): CA 56.700 56.700 55.758 0.942 RESID 114 (K): CB 33.650 33.650 32.812 0.838 RESID 114 (K): H 7.670 7.670 8.080 -0.410 RESID 115 (K): N 123.550 123.550 121.932 1.618 RESID 115 (K): HA 4.700 4.700 4.613 0.087 RESID 115 (K): CA 53.880 53.880 53.760 0.120 RESID 115 (K): CB 33.340 33.340 32.704 0.636 RESID 115 (K): H 8.650 8.650 8.098 0.552 RESID 116 (P): HA 4.620 4.620 4.471 0.149 RESID 116 (P): CA 63.190 63.190 62.960 0.230 RESID 116 (P): CB 33.720 33.720 30.655 3.065 RESID 117 (V): N 123.520 123.520 123.472 0.048 RESID 117 (V): HA 4.890 4.890 4.266 0.624 RESID 117 (V): CA 58.080 58.080 61.307 -3.227 RESID 117 (V): CB 34.620 34.620 34.978 -0.358 RESID 117 (V): H 8.240 8.240 7.954 0.286 RESID 118 (K): N 126.560 126.560 126.757 -0.197 RESID 118 (K): HA 4.500 4.500 4.379 0.121 RESID 118 (K): CA 55.410 55.410 56.008 -0.598 RESID 118 (K): CB 33.540 33.540 32.933 0.607 RESID 118 (K): H 9.140 9.140 8.390 0.750 RESID 119 (V): N 119.320 119.320 123.929 -4.609 RESID 119 (V): HA 4.150 4.150 4.205 -0.055 RESID 119 (V): CA 62.170 62.170 61.785 0.385 RESID 119 (V): CB 33.410 33.410 32.956 0.454 RESID 119 (V): H 7.850 7.850 8.298 -0.448 RESID 120 (E): N 122.780 122.780 124.674 -1.894 RESID 120 (E): HA 4.280 4.280 4.325 -0.045 RESID 120 (E): CA 56.130 56.130 55.068 1.062 RESID 120 (E): CB 30.150 30.150 33.054 -2.904 RESID 120 (E): H 8.250 8.250 8.329 -0.079 RESID 121 (L): N 124.100 124.100 118.805 5.295 RESID 121 (L): HA 4.220 4.220 4.385 -0.165 RESID 121 (L): CA 55.410 55.410 55.491 -0.081 RESID 121 (L): CB 42.390 42.390 43.348 -0.958 RESID 121 (L): H 8.150 8.150 8.499 -0.349 RESID 122 (G): CA 45.750 45.750 46.278 -0.528 RESID 123 (F): N 117.520 117.520 117.654 -0.134 RESID 123 (F): HA 4.700 4.700 4.713 -0.013 RESID 123 (F): CA 57.200 57.200 56.130 1.070 RESID 123 (F): CB 42.130 42.130 40.421 1.709 RESID 123 (F): H 7.140 7.140 7.465 -0.325 RESID 124 (K): N 120.210 120.210 122.474 -2.264 RESID 124 (K): HA 4.590 4.590 4.362 0.228 RESID 124 (K): CA 54.380 54.380 54.409 -0.029 RESID 124 (K): CB 35.890 35.890 36.370 -0.480 RESID 124 (K): H 8.910 8.910 8.483 0.427 RESID 125 (V): N 120.870 120.870 120.800 0.070 RESID 125 (V): HA 3.260 3.260 3.693 -0.433 RESID 125 (V): CA 65.800 65.800 63.876 1.924 RESID 125 (V): CB 31.390 31.390 31.669 -0.279 RESID 125 (V): H 8.280 8.280 8.231 0.049 RESID 126 (G): N 116.260 116.260 116.872 -0.612 RESID 126 (G): CA 44.670 44.670 45.062 -0.392 RESID 126 (G): H 8.930 8.930 9.406 -0.476 RESID 127 (D): N 121.210 121.210 122.429 -1.219 RESID 127 (D): HA 4.640 4.640 4.489 0.151 RESID 127 (D): CA 55.500 55.500 55.875 -0.375 RESID 127 (D): CB 41.760 41.760 41.362 0.397 RESID 127 (D): H 7.970 7.970 7.788 0.182 RESID 128 (M): N 120.470 120.470 119.498 0.972 RESID 128 (M): HA 5.190 5.190 4.543 0.647 RESID 128 (M): CA 54.540 54.540 55.963 -1.423 RESID 128 (M): CB 33.620 33.620 34.294 -0.674 RESID 128 (M): H 8.650 8.650 8.522 0.128 RESID 129 (V): N 114.560 114.560 125.082 -10.522 RESID 129 (V): HA 5.110 5.110 4.795 0.315 RESID 129 (V): CA 58.300 58.300 59.720 -1.420 RESID 129 (V): CB 35.920 35.920 36.405 -0.485 RESID 129 (V): H 8.880 8.880 9.154 -0.274 RESID 130 (K): N 120.350 120.350 127.607 -7.257 RESID 130 (K): HA 4.740 4.740 4.981 -0.241 RESID 130 (K): CA 54.570 54.570 54.394 0.176 RESID 130 (K): CB 34.950 34.950 35.788 -0.838 RESID 130 (K): H 9.050 9.050 9.276 -0.226 RESID 131 (I): N 127.180 127.180 123.857 3.323 RESID 131 (I): HA 4.330 4.330 4.077 0.253 RESID 131 (I): CA 62.590 62.590 62.671 -0.081 RESID 131 (I): CB 37.370 37.370 39.194 -1.824 RESID 131 (I): H 8.980 8.980 9.176 -0.196 RESID 132 (I): N 120.530 120.530 116.865 3.665 RESID 132 (I): HA 4.770 4.770 4.689 0.081 RESID 132 (I): CA 60.670 60.670 60.896 -0.226 RESID 132 (I): CB 39.030 39.030 40.527 -1.497 RESID 132 (I): H 8.670 8.670 8.444 0.226 RESID 133 (S): N 112.190 112.190 115.727 -3.537 RESID 133 (S): HA 4.910 4.910 4.820 0.090 RESID 133 (S): CA 56.580 56.580 57.577 -0.997 RESID 133 (S): CB 64.760 64.760 66.337 -1.577 RESID 133 (S): H 7.250 7.250 7.822 -0.572 RESID 134 (G): N 111.110 111.110 111.660 -0.550 RESID 134 (G): CA 44.850 44.850 44.861 -0.012 RESID 134 (G): H 9.220 9.220 9.054 0.166 RESID 135 (P): HA 3.380 3.380 4.485 -1.105 RESID 135 (P): CA 65.420 65.420 64.454 0.966 RESID 135 (P): CB 31.410 31.410 32.021 -0.611 RESID 136 (F): N 111.160 111.160 116.299 -5.139 RESID 136 (F): HA 4.000 4.000 4.807 -0.807 RESID 136 (F): CA 58.190 58.190 57.194 0.996 RESID 136 (F): CB 38.040 38.040 38.666 -0.626 RESID 136 (F): H 8.850 8.850 8.147 0.703 RESID 137 (E): N 120.490 120.490 121.290 -0.800 RESID 137 (E): HA 3.360 3.360 4.021 -0.661 RESID 137 (E): CA 58.850 58.850 58.736 0.114 RESID 137 (E): CB 30.110 30.110 29.818 0.292 RESID 137 (E): H 7.020 7.020 7.494 -0.474 RESID 138 (D): N 120.360 120.360 115.269 5.091 RESID 138 (D): HA 2.960 2.960 4.218 -1.258 RESID 138 (D): CA 58.280 58.280 55.727 2.553 RESID 138 (D): CB 40.260 40.260 38.638 1.622 RESID 138 (D): H 9.180 9.180 8.525 0.655 RESID 139 (F): N 120.410 120.410 121.157 -0.747 RESID 139 (F): HA 4.500 4.500 4.694 -0.194 RESID 139 (F): CA 59.230 59.230 56.510 2.720 RESID 139 (F): CB 39.830 39.830 41.654 -1.824 RESID 139 (F): H 8.550 8.550 7.668 0.882 RESID 140 (A): N 121.810 121.810 129.341 -7.531 RESID 140 (A): HA 5.450 5.450 4.512 0.938 RESID 140 (A): CA 50.380 50.380 51.642 -1.262 RESID 140 (A): CB 21.920 21.920 20.237 1.683 RESID 140 (A): H 8.300 8.300 8.846 -0.546 RESID 141 (G): N 105.320 105.320 109.144 -3.824 RESID 141 (G): CA 45.850 45.850 44.148 1.702 RESID 141 (G): H 8.760 8.760 9.081 -0.321 RESID 142 (V): N 117.750 117.750 120.152 -2.402 RESID 142 (V): HA 4.950 4.950 4.648 0.302 RESID 142 (V): CA 59.900 59.900 60.999 -1.099 RESID 142 (V): CB 35.140 35.140 34.419 0.721 RESID 142 (V): H 7.710 7.710 8.024 -0.314 RESID 143 (I): N 125.750 125.750 128.125 -2.375 RESID 143 (I): HA 3.830 3.830 4.198 -0.368 RESID 143 (I): CA 63.850 63.850 60.487 3.363 RESID 143 (I): CB 38.010 38.010 35.320 2.690 RESID 143 (I): H 8.950 8.950 8.990 -0.040 RESID 144 (K): N 129.890 129.890 130.025 -0.135 RESID 144 (K): HA 4.550 4.550 4.327 0.223 RESID 144 (K): CA 55.470 55.470 56.691 -1.221 RESID 144 (K): CB 33.700 33.700 34.053 -0.353 RESID 144 (K): H 9.460 9.460 8.838 0.622 RESID 145 (E): N 116.400 116.400 117.381 -0.981 RESID 145 (E): HA 4.510 4.510 4.598 -0.088 RESID 145 (E): CA 55.370 55.370 55.324 0.046 RESID 145 (E): CB 34.530 34.530 34.386 0.144 RESID 145 (E): H 7.690 7.690 7.749 -0.059 RESID 146 (I): N 121.680 121.680 120.956 0.724 RESID 146 (I): HA 4.390 4.390 4.441 -0.051 RESID 146 (I): CA 61.130 61.130 59.900 1.230 RESID 146 (I): CB 41.670 41.670 40.144 1.526 RESID 146 (I): H 8.600 8.600 8.689 -0.089 RESID 147 (D): N 126.170 126.170 129.045 -2.875 RESID 147 (D): HA 5.280 5.280 5.182 0.098 RESID 147 (D): CA 50.150 50.150 50.575 -0.425 RESID 147 (D): CB 42.160 42.160 42.513 -0.353 RESID 147 (D): H 8.750 8.750 8.710 0.040 RESID 148 (P): HA 4.280 4.280 4.409 -0.129 RESID 148 (P): CA 64.430 64.430 62.884 1.546 RESID 148 (P): CB 32.390 32.390 32.583 -0.193 RESID 149 (E): N 118.410 118.410 116.136 2.274 RESID 149 (E): HA 4.200 4.200 4.015 0.185 RESID 149 (E): CA 59.100 59.100 58.061 1.039 RESID 149 (E): CB 29.750 29.750 29.307 0.443 RESID 149 (E): H 8.040 8.040 8.778 -0.738 RESID 150 (R): N 116.020 116.020 117.910 -1.890 RESID 150 (R): HA 4.290 4.290 4.515 -0.225 RESID 150 (R): CA 56.190 56.190 55.566 0.624 RESID 150 (R): CB 30.960 30.960 31.645 -0.686 RESID 150 (R): H 7.280 7.280 7.608 -0.328 RESID 151 (Q): N 114.990 114.990 115.019 -0.029 RESID 151 (Q): HA 3.590 3.590 3.910 -0.320 RESID 151 (Q): CA 57.040 57.040 56.719 0.320 RESID 151 (Q): CB 26.010 26.010 26.323 -0.313 RESID 151 (Q): H 7.890 7.890 8.220 -0.330 RESID 152 (E): N 113.990 113.990 117.486 -3.496 RESID 152 (E): HA 5.040 5.040 4.936 0.104 RESID 152 (E): CA 53.950 53.950 54.941 -0.992 RESID 152 (E): CB 35.060 35.060 34.300 0.760 RESID 152 (E): H 7.340 7.340 7.741 -0.401 RESID 153 (L): N 121.100 121.100 123.141 -2.041 RESID 153 (L): HA 4.830 4.830 4.874 -0.044 RESID 153 (L): CA 52.880 52.880 54.035 -1.155 RESID 153 (L): CB 45.660 45.660 45.751 -0.091 RESID 153 (L): H 9.300 9.300 8.217 1.083 RESID 154 (K): N 121.320 121.320 124.920 -3.600 RESID 154 (K): HA 4.940 4.940 4.729 0.211 RESID 154 (K): CA 55.500 55.500 56.442 -0.942 RESID 154 (K): CB 34.010 34.010 33.536 0.474 RESID 154 (K): H 8.460 8.460 8.814 -0.354 RESID 155 (V): N 127.860 127.860 123.008 4.852 RESID 155 (V): HA 4.550 4.550 4.910 -0.360 RESID 155 (V): CA 59.870 59.870 59.196 0.674 RESID 155 (V): CB 34.630 34.630 35.236 -0.606 RESID 155 (V): H 9.180 9.180 8.291 0.889 RESID 156 (N): N 125.400 125.400 123.132 2.268 RESID 156 (N): HA 5.160 5.160 5.019 0.141 RESID 156 (N): CA 51.840 51.840 52.270 -0.430 RESID 156 (N): CB 39.030 39.030 39.223 -0.193 RESID 156 (N): H 8.780 8.780 8.776 0.004 RESID 157 (V): N 124.660 124.660 126.603 -1.943 RESID 157 (V): HA 4.550 4.550 4.082 0.468 RESID 157 (V): CA 60.210 60.210 61.873 -1.663 RESID 157 (V): CB 34.310 34.310 33.319 0.991 RESID 157 (V): H 8.640 8.640 9.019 -0.379 RESID 158 (T): N 122.050 122.050 123.333 -1.283 RESID 158 (T): HA 4.910 4.910 4.927 -0.017 RESID 158 (T): CA 62.610 62.610 62.741 -0.131 RESID 158 (T): CB 68.790 68.790 68.064 0.726 RESID 158 (T): H 8.940 8.940 8.865 0.075 RESID 159 (I): N 126.810 126.810 124.904 1.906 RESID 159 (I): HA 4.400 4.400 4.515 -0.115 RESID 159 (I): CA 60.610 60.610 60.611 -0.001 RESID 159 (I): CB 40.440 40.440 40.785 -0.345 RESID 159 (I): H 8.650 8.650 8.702 -0.052 RESID 160 (F): N 124.300 124.300 124.103 0.197 RESID 160 (F): HA 4.510 4.510 4.264 0.246 RESID 160 (F): CA 57.650 57.650 58.476 -0.826 RESID 160 (F): CB 37.160 37.160 36.854 0.306 RESID 160 (F): H 8.820 8.820 8.711 0.109 RESID 161 (G): N 103.930 103.930 104.469 -0.539 RESID 161 (G): CA 45.840 45.840 45.653 0.187 RESID 161 (G): H 8.770 8.770 8.815 -0.045 RESID 162 (R): N 120.370 120.370 119.554 0.816 RESID 162 (R): HA 4.800 4.800 4.679 0.121 RESID 162 (R): CA 54.440 54.440 54.505 -0.065 RESID 162 (R): CB 33.230 33.230 33.327 -0.097 RESID 162 (R): H 8.130 8.130 7.872 0.258 RESID 163 (E): N 124.060 124.060 121.745 2.315 RESID 163 (E): HA 4.630 4.630 4.921 -0.291 RESID 163 (E): CA 57.060 57.060 56.228 0.832 RESID 163 (E): CB 30.500 30.500 31.283 -0.783 RESID 163 (E): H 8.570 8.570 8.551 0.019 RESID 164 (T): N 124.450 124.450 119.341 5.109 RESID 164 (T): HA 4.760 4.760 4.747 0.013 RESID 164 (T): CA 59.940 59.940 59.820 0.120 RESID 164 (T): CB 72.470 72.470 70.858 1.613 RESID 164 (T): H 9.240 9.240 9.017 0.223 RESID 165 (P): HA 4.990 4.990 4.856 0.134 RESID 165 (P): CA 61.870 61.870 62.403 -0.533 RESID 165 (P): CB 32.190 32.190 32.189 0.001 RESID 166 (V): N 123.880 123.880 123.674 0.206 RESID 166 (V): HA 3.980 3.980 4.377 -0.397 RESID 166 (V): CA 61.220 61.220 59.932 1.288 RESID 166 (V): CB 34.640 34.640 35.680 -1.040 RESID 166 (V): H 9.080 9.080 9.106 -0.026 RESID 167 (V): N 126.090 126.090 125.486 0.604 RESID 167 (V): HA 4.800 4.800 4.226 0.574 RESID 167 (V): CA 62.160 62.160 61.413 0.748 RESID 167 (V): CB 31.990 31.990 31.511 0.479 RESID 167 (V): H 8.090 8.090 8.211 -0.121 RESID 168 (L): N 129.390 129.390 125.948 3.442 RESID 168 (L): HA 4.820 4.820 4.761 0.059 RESID 168 (L): CA 53.320 53.320 53.158 0.162 RESID 168 (L): CB 45.750 45.750 44.905 0.845 RESID 168 (L): H 8.910 8.910 7.820 1.090 RESID 169 (H): N 122.080 122.080 119.211 2.869 RESID 169 (H): HA 4.960 4.960 4.635 0.325 RESID 169 (H): CA 57.680 57.680 55.229 2.451 RESID 169 (H): CB 32.810 32.810 30.534 2.276 RESID 169 (H): H 9.530 9.530 9.402 0.128 RESID 170 (V): N 120.580 120.580 125.475 -4.895 RESID 170 (V): HA 3.640 3.640 3.642 -0.002 RESID 170 (V): CA 65.250 65.250 66.523 -1.273 RESID 170 (V): CB 31.630 31.630 30.832 0.798 RESID 170 (V): H 7.340 7.340 8.741 -1.401 RESID 171 (S): N 115.320 115.320 112.663 2.657 RESID 171 (S): HA 4.460 4.460 4.340 0.120 RESID 171 (S): CA 60.240 60.240 60.691 -0.451 RESID 171 (S): CB 64.180 64.180 62.905 1.275 RESID 171 (S): H 8.680 8.680 8.533 0.147 RESID 172 (E): N 119.030 119.030 119.821 -0.791 RESID 172 (E): HA 4.300 4.300 4.461 -0.161 RESID 172 (E): CA 57.180 57.180 56.749 0.431 RESID 172 (E): CB 31.500 31.500 30.831 0.669 RESID 172 (E): H 8.290 8.290 8.367 -0.077 RESID 173 (V): N 108.830 108.830 113.602 -4.772 RESID 173 (V): HA 5.510 5.510 4.838 0.672 RESID 173 (V): CA 58.440 58.440 58.780 -0.340 RESID 173 (V): CB 36.250 36.250 35.242 1.008 RESID 173 (V): H 7.240 7.240 7.363 -0.123 RESID 174 (E): N 118.050 118.050 120.103 -2.053 RESID 174 (E): HA 4.810 4.810 4.742 0.068 RESID 174 (E): CA 54.810 54.810 54.287 0.523 RESID 174 (E): CB 34.430 34.430 33.705 0.725 RESID 174 (E): H 8.900 8.900 9.258 -0.358 RESID 175 (K): N 124.160 124.160 126.033 -1.873 RESID 175 (K): HA 4.460 4.460 4.572 -0.112 RESID 175 (K): CA 58.020 58.020 55.916 2.104 RESID 175 (K): CB 33.560 33.560 31.746 1.814 RESID 175 (K): H 8.960 8.960 8.701 0.259 RESID 176 (I): N 124.620 124.620 116.647 7.973 RESID 176 (I): HA 4.220 4.220 3.603 0.617 RESID 176 (I): CA 61.780 61.780 63.954 -2.174 RESID 176 (I): CB 39.030 39.030 37.258 1.772 RESID 176 (I): H 8.140 8.140 7.900 0.240 N HA C CA CB H RESID 5 (K): ----- -0.431 ----- 1.420 0.003 ----- RESID 6 (K): 0.782 -0.012 ----- 0.223 0.109 0.264 RESID 7 (W): 1.313 -0.071 ----- 0.870 0.251 0.126 RESID 8 (Y): -0.637 -0.343 ----- 1.021 -0.448 -0.279 RESID 9 (I): -1.845 -1.173 ----- 0.512 -0.376 0.226 RESID 10 (V): 0.794 -0.716 ----- 0.188 0.348 0.085 RESID 11 (L): -2.802 -0.005 ----- -0.538 1.489 -0.114 RESID 12 (T): 0.622 0.095 ----- -0.672 0.078 0.543 RESID 13 (M): -0.308 -0.401 ----- 1.051 -0.988 -0.538 RESID 14 (S): ----- 0.122 ----- -0.318 -0.463 ----- RESID 15 (G): 1.734 ----- ----- 0.264 ----- 0.609 RESID 16 (Y): -0.400 -0.124 ----- 0.593 -0.627 -0.339 RESID 17 (E): 0.682 -0.268 ----- 1.842 0.119 1.713 RESID 18 (E): -1.682 -0.171 ----- 1.344 -0.667 0.300 RESID 19 (K): 0.627 0.162 ----- -0.959 -0.403 -0.428 RESID 20 (V): 0.648 0.049 ----- 0.993 -0.254 -0.155 RESID 21 (K): -0.182 -0.062 ----- 0.697 1.401 -0.438 RESID 22 (E): -2.612 0.184 ----- -0.355 0.441 0.290 RESID 23 (N): -0.742 0.039 ----- -0.093 0.857 -0.032 RESID 24 (I): 0.615 -0.044 ----- 1.120 0.374 0.411 RESID 25 (E): -2.089 0.025 ----- 0.596 -0.204 0.412 RESID 26 (K): 0.424 -0.037 ----- 0.514 -0.128 0.720 RESID 27 (K): 0.720 0.111 ----- 0.139 0.776 -0.454 RESID 28 (V): 4.280 -0.491 ----- 2.240 -0.027 0.659 RESID 29 (E): -2.795 -0.064 ----- -0.565 0.293 0.123 RESID 30 (A): -2.502 0.079 ----- -0.548 0.670 0.016 RESID 31 (T): -1.963 0.007 ----- 1.599 2.223 0.360 RESID 32 (G): ----- ----- ----- 0.067 ----- ----- RESID 33 (I): -1.152 0.259 ----- 0.928 1.264 -0.190 RESID 34 (K): -0.387 0.016 ----- 0.353 1.049 0.219 RESID 35 (N): ----- -0.201 ----- 0.406 -0.786 ----- RESID 36 (L): -0.691 0.099 ----- -0.219 1.069 0.253 RESID 37 (V): 0.512 0.254 ----- -0.349 1.128 0.315 RESID 38 (G): 3.515 ----- ----- 0.425 ----- 0.740 RESID 39 (R): 5.832 -0.351 ----- 1.831 0.788 0.535 RESID 40 (I): -5.260 0.998 ----- 0.086 1.824 -0.531 RESID 41 (V): -1.039 0.049 ----- 0.912 0.172 0.144 RESID 42 (I): 5.054 0.270 ----- 0.126 -0.353 0.105 RESID 43 (P): ----- 0.030 ----- -1.921 -0.002 ----- RESID 44 (I): 8.965 0.588 ----- -2.811 3.162 0.888 RESID 45 (R): 0.727 0.296 ----- -1.202 1.219 0.838 RESID 52 (S): ----- 0.295 ----- -1.452 0.712 ----- RESID 53 (E): 3.084 0.328 ----- -1.251 3.009 -0.158 RESID 54 (K): 8.421 0.456 ----- -0.117 1.465 0.147 RESID 55 (L): 4.325 -0.021 ----- 0.370 1.171 -0.432 RESID 56 (F): 1.969 -0.078 ----- -0.729 -0.419 1.034 RESID 57 (P): ----- -0.100 ----- 1.351 -0.372 ----- RESID 58 (G): 3.343 ----- ----- -0.329 ----- 2.052 RESID 59 (Y): -3.116 0.290 ----- -2.613 -0.462 0.422 RESID 60 (V): 0.623 0.180 ----- 1.679 -1.210 0.652 RESID 61 (F): 2.909 -0.500 ----- 2.834 -1.217 0.245 RESID 62 (V): 2.124 0.249 ----- 1.641 -0.488 -0.148 RESID 63 (E): 4.539 -0.680 ----- -0.284 -1.612 0.319 RESID 64 (M): 0.400 0.526 ----- 1.373 -1.625 1.130 RESID 65 (I): 3.495 -0.282 ----- -0.025 -0.231 0.029 RESID 66 (M): -3.881 0.465 ----- -3.681 -3.557 -0.615 RESID 67 (N): 2.261 -0.098 ----- -2.155 -1.785 -0.516 RESID 68 (D): ----- -0.167 ----- 1.025 -0.062 ----- RESID 69 (E): -0.262 -0.182 ----- 1.182 -0.318 -0.597 RESID 70 (A): 0.880 -0.281 ----- 0.638 2.330 0.653 RESID 71 (Y): -2.334 -0.076 ----- -0.765 0.120 0.285 RESID 72 (N): -0.970 -0.179 ----- 0.443 0.507 0.042 RESID 73 (F): 0.552 -0.346 ----- 0.472 -0.335 0.483 RESID 74 (V): -1.354 -0.047 ----- -0.505 0.926 -0.796 RESID 75 (R): -5.877 -0.384 ----- -0.549 -0.399 0.020 RESID 76 (S): -2.843 -0.033 ----- 0.224 0.807 -0.394 RESID 77 (V): 2.226 0.141 ----- -1.144 0.424 -0.737 RESID 78 (P): ----- -0.304 ----- 1.099 -0.669 ----- RESID 79 (Y): -3.496 -0.197 ----- 1.173 -0.545 -0.214 RESID 80 (V): 1.993 -0.257 ----- 2.781 -0.913 0.418 RESID 81 (M): 2.742 0.140 ----- 1.999 2.015 0.851 RESID 82 (G): -1.962 ----- ----- 0.023 ----- 0.100 RESID 83 (F): -0.744 0.521 ----- -0.547 0.063 0.410 RESID 84 (V): 2.019 -0.102 ----- 2.526 -0.813 0.466 RESID 85 (S): 3.710 0.568 ----- 1.058 2.791 0.548 RESID 86 (S): -2.550 0.661 ----- -2.392 0.591 -0.335 RESID 88 (G): ----- ----- ----- 0.210 ----- ----- RESID 89 (Q): -2.305 0.504 ----- -3.529 3.250 -0.628 RESID 90 (P): ----- -0.219 ----- 0.491 -0.899 ----- RESID 91 (V): 4.794 -0.688 ----- 3.418 1.225 0.130 RESID 92 (P): ----- 0.109 ----- -0.383 -0.430 ----- RESID 93 (V): 2.365 -0.116 ----- 0.792 -0.039 0.550 RESID 94 (K): 1.429 ----- ----- 0.464 0.033 0.562 RESID 96 (R): ----- 0.114 ----- 0.348 0.245 ----- RESID 97 (E): -0.852 -0.006 ----- 1.096 0.118 -1.049 RESID 98 (M): -5.020 0.483 ----- -4.510 -2.080 -0.217 RESID 99 (R): 0.264 0.076 ----- 0.178 0.956 -0.754 RESID 100 (P): ----- -0.536 ----- 0.171 -0.963 ----- RESID 101 (I): -4.616 -0.805 ----- 0.349 -2.044 -1.694 RESID 102 (L): -3.562 -0.239 ----- 0.336 1.285 -0.752 RESID 103 (R): -1.810 -0.048 ----- 1.806 0.722 0.263 RESID 104 (L): 2.789 -0.043 ----- 1.004 0.228 1.061 RESID 105 (A): -0.526 0.206 ----- -0.313 0.735 -0.190 RESID 106 (G): -0.398 ----- ----- -0.075 ----- 0.080 RESID 107 (L): -0.725 0.136 ----- -0.463 0.527 0.108 RESID 108 (E): 0.328 -0.153 ----- -0.070 0.870 -0.630 RESID 109 (E): 0.513 ----- ----- ----- ----- -0.083 RESID 110 (Y): -6.858 -0.058 ----- -0.488 -0.146 -0.153 RESID 111 (E): 0.136 0.226 ----- -1.356 1.223 -0.182 RESID 112 (E): 4.260 0.169 ----- 0.134 1.675 0.063 RESID 113 (K): 7.561 0.050 ----- -0.945 1.159 0.274 RESID 114 (K): 0.154 -0.174 ----- 0.942 0.838 -0.410 RESID 115 (K): 1.618 0.087 ----- 0.120 0.636 0.552 RESID 116 (P): ----- 0.149 ----- 0.230 3.065 ----- RESID 117 (V): 0.048 0.624 ----- -3.227 -0.358 0.286 RESID 118 (K): -0.197 0.121 ----- -0.598 0.607 0.750 RESID 119 (V): -4.609 -0.055 ----- 0.385 0.454 -0.448 RESID 120 (E): -1.894 -0.045 ----- 1.062 -2.904 -0.079 RESID 121 (L): 5.295 -0.165 ----- -0.081 -0.958 -0.349 RESID 122 (G): ----- ----- ----- -0.528 ----- ----- RESID 123 (F): -0.134 -0.013 ----- 1.070 1.709 -0.325 RESID 124 (K): -2.264 0.228 ----- -0.029 -0.480 0.427 RESID 125 (V): 0.070 -0.433 ----- 1.924 -0.279 0.049 RESID 126 (G): -0.612 ----- ----- -0.392 ----- -0.476 RESID 127 (D): -1.219 0.151 ----- -0.375 0.397 0.182 RESID 128 (M): 0.972 0.647 ----- -1.423 -0.674 0.128 RESID 129 (V): -10.522 0.315 ----- -1.420 -0.485 -0.274 RESID 130 (K): -7.257 -0.241 ----- 0.176 -0.838 -0.226 RESID 131 (I): 3.323 0.253 ----- -0.081 -1.824 -0.196 RESID 132 (I): 3.665 0.081 ----- -0.226 -1.497 0.226 RESID 133 (S): -3.537 0.090 ----- -0.997 -1.577 -0.572 RESID 134 (G): -0.550 ----- ----- -0.012 ----- 0.166 RESID 135 (P): ----- -1.105 ----- 0.966 -0.611 ----- RESID 136 (F): -5.139 -0.807 ----- 0.996 -0.626 0.703 RESID 137 (E): -0.800 -0.661 ----- 0.114 0.292 -0.474 RESID 138 (D): 5.091 -1.258 ----- 2.553 1.622 0.655 RESID 139 (F): -0.747 -0.194 ----- 2.720 -1.824 0.882 RESID 140 (A): -7.531 0.938 ----- -1.262 1.683 -0.546 RESID 141 (G): -3.824 ----- ----- 1.702 ----- -0.321 RESID 142 (V): -2.402 0.302 ----- -1.099 0.721 -0.314 RESID 143 (I): -2.375 -0.368 ----- 3.363 2.690 -0.040 RESID 144 (K): -0.135 0.223 ----- -1.221 -0.353 0.622 RESID 145 (E): -0.981 -0.088 ----- 0.046 0.144 -0.059 RESID 146 (I): 0.724 -0.051 ----- 1.230 1.526 -0.089 RESID 147 (D): -2.875 0.098 ----- -0.425 -0.353 0.040 RESID 148 (P): ----- -0.129 ----- 1.546 -0.193 ----- RESID 149 (E): 2.274 0.185 ----- 1.039 0.443 -0.738 RESID 150 (R): -1.890 -0.225 ----- 0.624 -0.686 -0.328 RESID 151 (Q): -0.029 -0.320 ----- 0.320 -0.313 -0.330 RESID 152 (E): -3.496 0.104 ----- -0.992 0.760 -0.401 RESID 153 (L): -2.041 -0.044 ----- -1.155 -0.091 1.083 RESID 154 (K): -3.600 0.211 ----- -0.942 0.474 -0.354 RESID 155 (V): 4.852 -0.360 ----- 0.674 -0.606 0.889 RESID 156 (N): 2.268 0.141 ----- -0.430 -0.193 0.004 RESID 157 (V): -1.943 0.468 ----- -1.663 0.991 -0.379 RESID 158 (T): -1.283 -0.017 ----- -0.131 0.726 0.075 RESID 159 (I): 1.906 -0.115 ----- -0.001 -0.345 -0.052 RESID 160 (F): 0.197 0.246 ----- -0.826 0.306 0.109 RESID 161 (G): -0.539 ----- ----- 0.187 ----- -0.045 RESID 162 (R): 0.816 0.121 ----- -0.065 -0.097 0.258 RESID 163 (E): 2.315 -0.291 ----- 0.832 -0.783 0.019 RESID 164 (T): 5.109 0.013 ----- 0.120 1.613 0.223 RESID 165 (P): ----- 0.134 ----- -0.533 0.001 ----- RESID 166 (V): 0.206 -0.397 ----- 1.288 -1.040 -0.026 RESID 167 (V): 0.604 0.574 ----- 0.748 0.479 -0.121 RESID 168 (L): 3.442 0.059 ----- 0.162 0.845 1.090 RESID 169 (H): 2.869 0.325 ----- 2.451 2.276 0.128 RESID 170 (V): -4.895 -0.002 ----- -1.273 0.798 -1.401 RESID 171 (S): 2.657 0.120 ----- -0.451 1.275 0.147 RESID 172 (E): -0.791 -0.161 ----- 0.431 0.669 -0.077 RESID 173 (V): -4.772 0.672 ----- -0.340 1.008 -0.123 RESID 174 (E): -2.053 0.068 ----- 0.523 0.725 -0.358 RESID 175 (K): -1.873 -0.112 ----- 2.104 1.814 0.259 RESID 176 (I): 7.973 0.617 ----- -2.174 1.772 0.240 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 145 Average Difference: 0.011 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 174 Average Difference: -0.012 +/- 0.391 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: 1.291 ppm Count: 164 Average Difference: -0.136 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 152 Average Difference: -0.244 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 145 Average Difference: -0.067 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.094 0.206 RESID 2 (A): CA 52.580 52.580 54.022 -1.442 RESID 2 (A): CB 19.520 19.520 18.988 0.532 RESID 5 (K): HA 4.020 4.020 4.649 -0.629 RESID 5 (K): CA 57.010 57.010 55.028 1.982 RESID 5 (K): CB 34.070 34.070 35.881 -1.811 RESID 6 (K): N 121.780 121.780 119.552 2.228 RESID 6 (K): HA 4.610 4.610 4.697 -0.087 RESID 6 (K): CA 54.380 54.380 53.685 0.695 RESID 6 (K): CB 36.280 36.280 35.979 0.301 RESID 6 (K): H 8.200 8.200 8.027 0.173 RESID 7 (W): N 119.830 119.830 119.131 0.699 RESID 7 (W): HA 5.050 5.050 5.220 -0.170 RESID 7 (W): CA 57.360 57.360 56.541 0.819 RESID 7 (W): CB 31.110 31.110 30.540 0.570 RESID 7 (W): H 8.560 8.560 8.540 0.020 RESID 8 (Y): N 119.950 119.950 120.657 -0.707 RESID 8 (Y): HA 4.730 4.730 5.012 -0.282 RESID 8 (Y): CA 57.200 57.200 56.363 0.837 RESID 8 (Y): CB 42.050 42.050 42.430 -0.380 RESID 8 (Y): H 9.240 9.240 9.510 -0.270 RESID 9 (I): N 119.610 119.610 121.318 -1.708 RESID 9 (I): HA 4.100 4.100 5.269 -1.169 RESID 9 (I): CA 61.320 61.320 60.695 0.625 RESID 9 (I): CB 38.620 38.620 38.888 -0.268 RESID 9 (I): H 9.270 9.270 9.054 0.216 RESID 10 (V): N 128.380 128.380 127.713 0.667 RESID 10 (V): HA 3.800 3.800 4.372 -0.572 RESID 10 (V): CA 61.420 61.420 61.639 -0.219 RESID 10 (V): CB 32.900 32.900 33.166 -0.266 RESID 10 (V): H 9.000 9.000 8.768 0.232 RESID 11 (L): N 125.330 125.330 127.035 -1.705 RESID 11 (L): HA 5.080 5.080 5.137 -0.057 RESID 11 (L): CA 53.040 53.040 53.875 -0.835 RESID 11 (L): CB 44.240 44.240 41.828 2.412 RESID 11 (L): H 8.190 8.190 8.666 -0.476 RESID 12 (T): N 116.620 116.620 111.005 5.615 RESID 12 (T): HA 4.750 4.750 4.738 0.012 RESID 12 (T): CA 59.740 59.740 60.443 -0.703 RESID 12 (T): CB 70.740 70.740 71.566 -0.826 RESID 12 (T): H 9.150 9.150 8.601 0.549 RESID 13 (M): N 120.640 120.640 120.809 -0.169 RESID 13 (M): HA 4.380 4.380 4.724 -0.344 RESID 13 (M): CA 55.650 55.650 54.595 1.055 RESID 13 (M): CB 33.480 33.480 33.948 -0.468 RESID 13 (M): H 8.280 8.280 8.952 -0.672 RESID 14 (S): HA 4.240 4.240 4.148 0.092 RESID 14 (S): CA 60.050 60.050 60.518 -0.468 RESID 14 (S): CB 62.840 62.840 63.375 -0.535 RESID 15 (G): N 116.580 116.580 115.254 1.326 RESID 15 (G): CA 45.310 45.310 45.073 0.237 RESID 15 (G): H 9.150 9.150 8.824 0.326 RESID 16 (Y): N 119.700 119.700 119.399 0.301 RESID 16 (Y): HA 4.450 4.450 4.607 -0.157 RESID 16 (Y): CA 58.600 58.600 58.479 0.121 RESID 16 (Y): CB 38.030 38.030 39.708 -1.678 RESID 16 (Y): H 8.000 8.000 8.450 -0.450 RESID 17 (E): N 123.180 123.180 120.770 2.410 RESID 17 (E): HA 3.600 3.600 3.768 -0.168 RESID 17 (E): CA 62.540 62.540 61.383 1.157 RESID 17 (E): CB 28.630 28.630 29.050 -0.420 RESID 17 (E): H 10.430 10.430 8.008 2.422 RESID 18 (E): N 116.360 116.360 118.557 -2.197 RESID 18 (E): HA 3.810 3.810 3.981 -0.171 RESID 18 (E): CA 60.820 60.820 59.470 1.350 RESID 18 (E): CB 28.410 28.410 28.962 -0.552 RESID 18 (E): H 9.090 9.090 8.695 0.395 RESID 19 (K): N 119.760 119.760 119.360 0.400 RESID 19 (K): HA 4.170 4.170 4.016 0.154 RESID 19 (K): CA 58.390 58.390 59.178 -0.788 RESID 19 (K): CB 31.870 31.870 32.136 -0.266 RESID 19 (K): H 7.460 7.460 7.351 0.109 RESID 20 (V): N 121.290 121.290 120.092 1.198 RESID 20 (V): HA 3.680 3.680 3.972 -0.292 RESID 20 (V): CA 68.080 68.080 65.926 2.154 RESID 20 (V): CB 31.380 31.380 31.025 0.355 RESID 20 (V): H 8.310 8.310 8.434 -0.124 RESID 21 (K): N 119.620 119.620 120.849 -1.229 RESID 21 (K): HA 3.860 3.860 3.904 -0.044 RESID 21 (K): CA 60.830 60.830 60.370 0.460 RESID 21 (K): CB 33.590 33.590 32.293 1.297 RESID 21 (K): H 7.860 7.860 8.474 -0.614 RESID 22 (E): N 116.940 116.940 117.691 -0.751 RESID 22 (E): HA 4.200 4.200 4.061 0.139 RESID 22 (E): CA 59.100 59.100 59.361 -0.261 RESID 22 (E): CB 30.000 30.000 29.466 0.534 RESID 22 (E): H 8.160 8.160 7.822 0.338 RESID 23 (N): N 117.540 117.540 118.867 -1.327 RESID 23 (N): HA 4.530 4.530 4.536 -0.006 RESID 23 (N): CA 56.150 56.150 56.353 -0.203 RESID 23 (N): CB 39.050 39.050 38.551 0.499 RESID 23 (N): H 8.540 8.540 7.867 0.673 RESID 24 (I): N 121.520 121.520 121.224 0.296 RESID 24 (I): HA 3.660 3.660 3.600 0.060 RESID 24 (I): CA 67.060 67.060 65.774 1.286 RESID 24 (I): CB 38.130 38.130 37.734 0.396 RESID 24 (I): H 8.800 8.800 8.216 0.584 RESID 25 (E): N 118.660 118.660 120.603 -1.943 RESID 25 (E): HA 3.890 3.890 3.846 0.044 RESID 25 (E): CA 60.510 60.510 59.947 0.563 RESID 25 (E): CB 29.360 29.360 29.526 -0.166 RESID 25 (E): H 8.290 8.290 7.915 0.375 RESID 26 (K): N 118.220 118.220 118.099 0.121 RESID 26 (K): HA 4.200 4.200 4.201 -0.001 RESID 26 (K): CA 59.100 59.100 58.830 0.270 RESID 26 (K): CB 32.570 32.570 32.641 -0.071 RESID 26 (K): H 8.650 8.650 7.684 0.966 RESID 27 (K): N 121.810 121.810 120.513 1.297 RESID 27 (K): HA 4.260 4.260 4.123 0.137 RESID 27 (K): CA 59.520 59.520 59.639 -0.119 RESID 27 (K): CB 32.950 32.950 32.498 0.452 RESID 27 (K): H 8.000 8.000 8.172 -0.172 RESID 28 (V): N 122.370 122.370 117.692 4.678 RESID 28 (V): HA 3.660 3.660 4.171 -0.511 RESID 28 (V): CA 67.060 67.060 64.706 2.354 RESID 28 (V): CB 31.940 31.940 32.080 -0.140 RESID 28 (V): H 8.710 8.710 7.832 0.878 RESID 29 (E): N 118.960 118.960 121.858 -2.898 RESID 29 (E): HA 4.050 4.050 4.122 -0.072 RESID 29 (E): CA 59.150 59.150 59.455 -0.305 RESID 29 (E): CB 29.850 29.850 29.542 0.308 RESID 29 (E): H 7.640 7.640 7.474 0.166 RESID 30 (A): N 119.820 119.820 121.595 -1.775 RESID 30 (A): HA 4.260 4.260 4.213 0.047 RESID 30 (A): CA 54.570 54.570 54.704 -0.134 RESID 30 (A): CB 19.290 19.290 19.055 0.235 RESID 30 (A): H 8.250 8.250 8.112 0.138 RESID 31 (T): N 106.190 106.190 107.634 -1.444 RESID 31 (T): HA 4.400 4.400 4.304 0.096 RESID 31 (T): CA 62.780 62.780 61.446 1.334 RESID 31 (T): CB 71.500 71.500 69.508 1.992 RESID 31 (T): H 7.970 7.970 7.459 0.511 RESID 32 (G): CA 46.330 46.330 45.874 0.456 RESID 33 (I): N 119.090 119.090 120.562 -1.472 RESID 33 (I): HA 4.230 4.230 4.009 0.221 RESID 33 (I): CA 61.220 61.220 60.608 0.613 RESID 33 (I): CB 37.120 37.120 36.129 0.991 RESID 33 (I): H 7.490 7.490 7.303 0.187 RESID 34 (K): N 123.550 123.550 125.376 -1.826 RESID 34 (K): HA 4.270 4.270 4.287 -0.017 RESID 34 (K): CA 57.300 57.300 56.799 0.501 RESID 34 (K): CB 33.170 33.170 32.238 0.932 RESID 34 (K): H 7.880 7.880 7.829 0.051 RESID 35 (N): HA 4.540 4.540 4.860 -0.320 RESID 35 (N): CA 54.190 54.190 53.431 0.759 RESID 35 (N): CB 37.990 37.990 39.105 -1.115 RESID 36 (L): N 117.980 117.980 118.949 -0.969 RESID 36 (L): HA 4.370 4.370 4.436 -0.066 RESID 36 (L): CA 56.410 56.410 56.728 -0.318 RESID 36 (L): CB 43.880 43.880 43.421 0.459 RESID 36 (L): H 7.640 7.640 7.344 0.296 RESID 37 (V): N 116.140 116.140 116.236 -0.096 RESID 37 (V): HA 4.310 4.310 3.986 0.325 RESID 37 (V): CA 61.400 61.400 62.376 -0.976 RESID 37 (V): CB 34.360 34.360 32.597 1.763 RESID 37 (V): H 7.430 7.430 7.296 0.134 RESID 38 (G): N 116.760 116.760 113.629 3.131 RESID 38 (G): CA 44.770 44.770 44.283 0.487 RESID 38 (G): H 9.100 9.100 8.691 0.409 RESID 39 (R): N 126.690 126.690 120.964 5.726 RESID 39 (R): HA 4.220 4.220 4.572 -0.352 RESID 39 (R): CA 57.320 57.320 55.547 1.774 RESID 39 (R): CB 32.400 32.400 31.590 0.811 RESID 39 (R): H 8.600 8.600 7.948 0.652 RESID 40 (I): N 117.670 117.670 123.005 -5.335 RESID 40 (I): HA 5.310 5.310 4.405 0.905 RESID 40 (I): CA 60.750 60.750 60.627 0.123 RESID 40 (I): CB 41.290 41.290 39.469 1.821 RESID 40 (I): H 7.920 7.920 8.523 -0.603 RESID 41 (V): N 125.420 125.420 127.859 -2.439 RESID 41 (V): HA 4.640 4.640 4.575 0.065 RESID 41 (V): CA 61.130 61.130 61.321 -0.191 RESID 41 (V): CB 36.670 36.670 35.787 0.883 RESID 41 (V): H 9.720 9.720 9.599 0.121 RESID 42 (I): N 125.680 125.680 124.798 0.882 RESID 42 (I): HA 4.820 4.820 4.539 0.281 RESID 42 (I): CA 58.340 58.340 57.924 0.416 RESID 42 (I): CB 40.300 40.300 40.205 0.095 RESID 42 (I): H 8.610 8.610 8.765 -0.155 RESID 43 (P): HA 4.600 4.600 4.605 -0.005 RESID 43 (P): CA 63.130 63.130 64.594 -1.464 RESID 43 (P): CB 31.770 31.770 32.026 -0.256 RESID 44 (I): N 123.410 123.410 120.050 3.360 RESID 44 (I): HA 4.750 4.750 3.951 0.799 RESID 44 (I): CA 59.740 59.740 64.307 -4.567 RESID 44 (I): CB 41.360 41.360 37.456 3.904 RESID 44 (I): H 8.530 8.530 7.857 0.673 RESID 45 (R): N 122.390 122.390 120.469 1.921 RESID 45 (R): HA 4.380 4.380 3.928 0.452 RESID 45 (R): CA 56.360 56.360 58.638 -2.277 RESID 45 (R): CB 31.700 31.700 30.038 1.662 RESID 45 (R): H 8.440 8.440 7.652 0.788 RESID 52 (S): HA 4.510 4.510 4.336 0.174 RESID 52 (S): CA 58.340 58.340 59.586 -1.246 RESID 52 (S): CB 64.070 64.070 64.115 -0.045 RESID 53 (E): N 122.640 122.640 118.246 4.394 RESID 53 (E): HA 4.430 4.430 4.337 0.093 RESID 53 (E): CA 55.810 55.810 55.910 -0.100 RESID 53 (E): CB 31.680 31.680 32.732 -1.052 RESID 53 (E): H 8.200 8.200 8.261 -0.061 RESID 54 (K): N 123.670 123.670 117.984 5.686 RESID 54 (K): HA 4.390 4.390 3.942 0.448 RESID 54 (K): CA 56.710 56.710 57.099 -0.389 RESID 54 (K): CB 32.040 32.040 29.721 2.319 RESID 54 (K): H 8.480 8.480 8.539 -0.059 RESID 55 (L): N 124.190 124.190 120.091 4.099 RESID 55 (L): HA 3.850 3.850 3.823 0.027 RESID 55 (L): CA 57.230 57.230 56.846 0.384 RESID 55 (L): CB 43.730 43.730 42.237 1.493 RESID 55 (L): H 7.450 7.450 7.732 -0.282 RESID 56 (F): N 115.250 115.250 114.403 0.847 RESID 56 (F): HA 4.760 4.760 4.816 -0.056 RESID 56 (F): CA 53.950 53.950 54.196 -0.246 RESID 56 (F): CB 39.520 39.520 40.009 -0.489 RESID 56 (F): H 8.940 8.940 7.601 1.339 RESID 57 (P): HA 4.230 4.230 4.300 -0.070 RESID 57 (P): CA 64.460 64.460 63.243 1.217 RESID 57 (P): CB 31.570 31.570 32.013 -0.443 RESID 58 (G): N 114.370 114.370 110.730 3.640 RESID 58 (G): CA 45.470 45.470 45.646 -0.176 RESID 58 (G): H 10.660 10.660 8.851 1.809 RESID 59 (Y): N 118.230 118.230 121.436 -3.206 RESID 59 (Y): HA 5.220 5.220 4.740 0.480 RESID 59 (Y): CA 54.540 54.540 57.539 -2.999 RESID 59 (Y): CB 39.190 39.190 39.242 -0.052 RESID 59 (Y): H 7.760 7.760 7.498 0.262 RESID 60 (V): N 120.900 120.900 122.356 -1.456 RESID 60 (V): HA 4.180 4.180 3.902 0.278 RESID 60 (V): CA 62.380 62.380 61.157 1.222 RESID 60 (V): CB 34.570 34.570 35.609 -1.039 RESID 60 (V): H 8.790 8.790 8.326 0.464 RESID 61 (F): N 127.100 127.100 124.236 2.864 RESID 61 (F): HA 5.090 5.090 5.627 -0.537 RESID 61 (F): CA 58.240 58.240 54.933 3.307 RESID 61 (F): CB 39.400 39.400 40.262 -0.862 RESID 61 (F): H 8.490 8.490 8.497 -0.007 RESID 62 (V): N 123.500 123.500 121.693 1.807 RESID 62 (V): HA 4.950 4.950 4.530 0.419 RESID 62 (V): CA 61.300 61.300 61.361 -0.061 RESID 62 (V): CB 35.450 35.450 36.878 -1.428 RESID 62 (V): H 9.430 9.430 9.457 -0.027 RESID 63 (E): N 132.530 132.530 125.211 7.319 RESID 63 (E): HA 4.390 4.390 5.186 -0.796 RESID 63 (E): CA 53.970 53.970 54.091 -0.121 RESID 63 (E): CB 29.750 29.750 31.220 -1.470 RESID 63 (E): H 8.410 8.410 8.001 0.409 RESID 64 (M): N 121.990 121.990 122.424 -0.434 RESID 64 (M): HA 5.200 5.200 5.021 0.179 RESID 64 (M): CA 55.670 55.670 54.207 1.463 RESID 64 (M): CB 36.650 36.650 38.073 -1.423 RESID 64 (M): H 9.690 9.690 8.523 1.167 RESID 65 (I): N 121.320 121.320 119.075 2.245 RESID 65 (I): HA 4.200 4.200 4.433 -0.233 RESID 65 (I): CA 60.660 60.660 61.055 -0.395 RESID 65 (I): CB 38.520 38.520 38.592 -0.071 RESID 65 (I): H 8.040 8.040 8.186 -0.146 RESID 66 (M): N 123.000 123.000 125.408 -2.408 RESID 66 (M): HA 4.800 4.800 4.452 0.348 RESID 66 (M): CA 52.940 52.940 55.197 -2.257 RESID 66 (M): CB 29.770 29.770 32.390 -2.620 RESID 66 (M): H 7.980 7.980 8.556 -0.576 RESID 67 (N): N 123.240 123.240 119.290 3.950 RESID 67 (N): HA 4.590 4.590 4.778 -0.188 RESID 67 (N): CA 51.180 51.180 52.840 -1.660 RESID 67 (N): CB 38.750 38.750 41.278 -2.528 RESID 67 (N): H 7.450 7.450 8.099 -0.649 RESID 68 (D): HA 4.320 4.320 4.496 -0.176 RESID 68 (D): CA 58.170 58.170 57.093 1.077 RESID 68 (D): CB 40.670 40.670 40.906 -0.236 RESID 69 (E): N 119.550 119.550 119.372 0.178 RESID 69 (E): HA 4.050 4.050 4.207 -0.157 RESID 69 (E): CA 59.840 59.840 58.764 1.076 RESID 69 (E): CB 29.210 29.210 29.487 -0.277 RESID 69 (E): H 8.100 8.100 8.643 -0.543 RESID 70 (A): N 123.570 123.570 122.995 0.575 RESID 70 (A): HA 3.960 3.960 4.302 -0.342 RESID 70 (A): CA 55.460 55.460 54.853 0.607 RESID 70 (A): CB 20.210 20.210 17.955 2.255 RESID 70 (A): H 8.670 8.670 7.951 0.719 RESID 71 (Y): N 117.620 117.620 119.714 -2.094 RESID 71 (Y): HA 3.860 3.860 3.938 -0.078 RESID 71 (Y): CA 61.760 61.760 62.830 -1.070 RESID 71 (Y): CB 38.710 38.710 38.540 0.170 RESID 71 (Y): H 8.520 8.520 8.530 -0.010 RESID 72 (N): N 116.000 116.000 117.155 -1.155 RESID 72 (N): HA 4.240 4.240 4.378 -0.138 RESID 72 (N): CA 56.370 56.370 56.104 0.266 RESID 72 (N): CB 38.560 38.560 38.440 0.120 RESID 72 (N): H 8.200 8.200 7.963 0.237 RESID 73 (F): N 121.670 121.670 119.334 2.336 RESID 73 (F): HA 4.100 4.100 4.373 -0.273 RESID 73 (F): CA 61.320 61.320 59.906 1.415 RESID 73 (F): CB 39.470 39.470 39.996 -0.526 RESID 73 (F): H 8.200 8.200 7.572 0.628 RESID 74 (V): N 117.970 117.970 117.386 0.584 RESID 74 (V): HA 3.530 3.530 3.447 0.083 RESID 74 (V): CA 66.510 66.510 65.986 0.524 RESID 74 (V): CB 32.350 32.350 31.625 0.725 RESID 74 (V): H 7.980 7.980 8.372 -0.392 RESID 75 (R): N 115.600 115.600 120.940 -5.340 RESID 75 (R): HA 3.780 3.780 4.082 -0.302 RESID 75 (R): CA 57.780 57.780 58.181 -0.401 RESID 75 (R): CB 29.070 29.070 29.616 -0.546 RESID 75 (R): H 8.360 8.360 8.311 0.049 RESID 76 (S): N 109.450 109.450 110.495 -1.045 RESID 76 (S): HA 4.290 4.290 4.366 -0.076 RESID 76 (S): CA 58.560 58.560 57.926 0.634 RESID 76 (S): CB 63.860 63.860 63.049 0.811 RESID 76 (S): H 7.160 7.160 7.562 -0.402 RESID 77 (V): N 127.930 127.930 125.533 2.397 RESID 77 (V): HA 3.980 3.980 3.820 0.160 RESID 77 (V): CA 61.160 61.160 62.247 -1.087 RESID 77 (V): CB 32.100 32.100 31.758 0.342 RESID 77 (V): H 7.350 7.350 8.128 -0.778 RESID 78 (P): HA 3.940 3.940 4.175 -0.235 RESID 78 (P): CA 64.500 64.500 63.276 1.224 RESID 78 (P): CB 31.420 31.420 32.025 -0.605 RESID 79 (Y): N 110.660 110.660 114.402 -3.742 RESID 79 (Y): HA 3.810 3.810 3.995 -0.185 RESID 79 (Y): CA 60.350 60.350 58.900 1.450 RESID 79 (Y): CB 35.570 35.570 36.176 -0.606 RESID 79 (Y): H 7.820 7.820 7.947 -0.127 RESID 80 (V): N 121.530 121.530 119.495 2.035 RESID 80 (V): HA 3.800 3.800 3.873 -0.073 RESID 80 (V): CA 64.720 64.720 62.117 2.603 RESID 80 (V): CB 31.480 31.480 32.417 -0.937 RESID 80 (V): H 7.700 7.700 7.200 0.500 RESID 81 (M): N 126.560 126.560 124.474 2.086 RESID 81 (M): HA 4.550 4.550 4.367 0.183 RESID 81 (M): CA 55.450 55.450 53.885 1.565 RESID 81 (M): CB 33.710 33.710 31.804 1.906 RESID 81 (M): H 9.140 9.140 8.735 0.405 RESID 82 (G): N 104.840 104.840 106.253 -1.413 RESID 82 (G): CA 44.300 44.300 44.159 0.141 RESID 82 (G): H 7.170 7.170 7.160 0.010 RESID 83 (F): N 117.510 117.510 118.414 -0.904 RESID 83 (F): HA 5.530 5.530 5.225 0.305 RESID 83 (F): CA 56.240 56.240 56.252 -0.012 RESID 83 (F): CB 43.050 43.050 42.786 0.264 RESID 83 (F): H 8.540 8.540 8.292 0.248 RESID 84 (V): N 124.460 124.460 121.765 2.695 RESID 84 (V): HA 3.990 3.990 4.214 -0.224 RESID 84 (V): CA 66.380 66.380 63.102 3.278 RESID 84 (V): CB 31.200 31.200 32.709 -1.509 RESID 84 (V): H 8.670 8.670 8.239 0.431 RESID 85 (S): N 125.090 125.090 120.301 4.789 RESID 85 (S): HA 5.290 5.290 4.779 0.511 RESID 85 (S): CA 58.750 58.750 57.939 0.811 RESID 85 (S): CB 67.990 67.990 65.254 2.736 RESID 85 (S): H 8.610 8.610 8.153 0.457 RESID 86 (S): N 115.890 115.890 117.961 -2.071 RESID 86 (S): HA 5.290 5.290 4.625 0.665 RESID 86 (S): CA 57.760 57.760 60.013 -2.253 RESID 86 (S): CB 64.280 64.280 63.568 0.712 RESID 86 (S): H 8.580 8.580 8.921 -0.341 RESID 88 (G): CA 44.930 44.930 44.466 0.464 RESID 89 (Q): N 118.410 118.410 120.574 -2.164 RESID 89 (Q): HA 4.860 4.860 4.112 0.748 RESID 89 (Q): CA 52.360 52.360 56.323 -3.963 RESID 89 (Q): CB 30.650 30.650 28.642 2.008 RESID 89 (Q): H 7.470 7.470 7.994 -0.524 RESID 90 (P): HA 4.520 4.520 4.494 0.026 RESID 90 (P): CA 62.940 62.940 62.646 0.294 RESID 90 (P): CB 31.710 31.710 32.570 -0.860 RESID 91 (V): N 120.070 120.070 123.801 -3.731 RESID 91 (V): HA 4.200 4.200 4.462 -0.262 RESID 91 (V): CA 62.090 62.090 58.466 3.624 RESID 91 (V): CB 33.740 33.740 32.514 1.226 RESID 91 (V): H 8.110 8.110 8.323 -0.213 RESID 92 (P): HA 4.420 4.420 4.459 -0.039 RESID 92 (P): CA 61.770 61.770 62.206 -0.436 RESID 92 (P): CB 31.850 31.850 32.336 -0.486 RESID 93 (V): N 123.550 123.550 120.987 2.563 RESID 93 (V): HA 3.930 3.930 3.951 -0.021 RESID 93 (V): CA 62.560 62.560 62.170 0.390 RESID 93 (V): CB 32.400 32.400 31.950 0.451 RESID 93 (V): H 8.790 8.790 8.260 0.530 RESID 94 (K): N 127.710 127.710 127.001 0.709 RESID 94 (K): CA 57.100 57.100 56.408 0.692 RESID 94 (K): CB 33.260 33.260 33.382 -0.122 RESID 94 (K): H 8.970 8.970 8.381 0.589 RESID 96 (R): HA 4.090 4.090 4.052 0.038 RESID 96 (R): CA 58.850 58.850 58.438 0.412 RESID 96 (R): CB 30.120 30.120 29.822 0.298 RESID 97 (E): N 115.180 115.180 117.828 -2.648 RESID 97 (E): HA 4.160 4.160 4.120 0.040 RESID 97 (E): CA 58.800 58.800 58.334 0.466 RESID 97 (E): CB 30.040 30.040 30.061 -0.021 RESID 97 (E): H 7.040 7.040 8.273 -1.233 RESID 98 (M): N 112.910 112.910 117.959 -5.049 RESID 98 (M): HA 4.650 4.650 4.258 0.392 RESID 98 (M): CA 53.180 53.180 56.187 -3.007 RESID 98 (M): CB 30.440 30.440 31.929 -1.489 RESID 98 (M): H 7.410 7.410 7.909 -0.499 RESID 99 (R): N 120.580 120.580 121.784 -1.204 RESID 99 (R): HA 3.930 3.930 3.972 -0.042 RESID 99 (R): CA 62.380 62.380 62.019 0.361 RESID 99 (R): CB 28.580 28.580 28.330 0.250 RESID 99 (R): H 7.330 7.330 8.340 -1.010 RESID 100 (P): HA 3.870 3.870 4.392 -0.522 RESID 100 (P): CA 65.550 65.550 65.342 0.208 RESID 100 (P): CB 30.480 30.480 31.708 -1.228 RESID 101 (I): N 114.020 114.020 118.992 -4.972 RESID 101 (I): HA 3.250 3.250 4.059 -0.809 RESID 101 (I): CA 62.640 62.640 62.868 -0.228 RESID 101 (I): CB 34.990 34.990 37.251 -2.261 RESID 101 (I): H 6.300 6.300 7.272 -0.972 RESID 102 (L): N 117.890 117.890 120.680 -2.790 RESID 102 (L): HA 3.720 3.720 3.788 -0.068 RESID 102 (L): CA 57.900 57.900 58.771 -0.871 RESID 102 (L): CB 41.350 41.350 41.099 0.251 RESID 102 (L): H 8.050 8.050 8.947 -0.897 RESID 103 (R): N 118.240 118.240 119.154 -0.914 RESID 103 (R): HA 4.420 4.420 3.950 0.470 RESID 103 (R): CA 60.080 60.080 59.431 0.650 RESID 103 (R): CB 30.460 30.460 29.930 0.530 RESID 103 (R): H 8.330 8.330 7.629 0.701 RESID 104 (L): N 121.960 121.960 119.105 2.855 RESID 104 (L): HA 4.100 4.100 4.237 -0.137 RESID 104 (L): CA 58.130 58.130 56.974 1.156 RESID 104 (L): CB 42.470 42.470 42.455 0.016 RESID 104 (L): H 8.550 8.550 7.519 1.031 RESID 105 (A): N 117.500 117.500 118.133 -0.633 RESID 105 (A): HA 4.480 4.480 4.277 0.203 RESID 105 (A): CA 52.210 52.210 52.571 -0.361 RESID 105 (A): CB 20.010 20.010 19.190 0.820 RESID 105 (A): H 7.810 7.810 8.065 -0.255 RESID 106 (G): N 105.720 105.720 107.283 -1.563 RESID 106 (G): CA 45.840 45.840 45.596 0.244 RESID 106 (G): H 7.610 7.610 7.491 0.119 RESID 107 (L): N 118.210 118.210 120.028 -1.818 RESID 107 (L): HA 4.420 4.420 4.313 0.107 RESID 107 (L): CA 55.310 55.310 56.219 -0.909 RESID 107 (L): CB 43.160 43.160 41.734 1.426 RESID 107 (L): H 8.140 8.140 8.047 0.093 RESID 108 (E): N 118.980 118.980 118.300 0.680 RESID 108 (E): HA 4.370 4.370 4.500 -0.130 RESID 108 (E): CA 55.640 55.640 55.324 0.316 RESID 108 (E): CB 33.760 33.760 31.337 2.423 RESID 108 (E): H 7.000 7.000 7.517 -0.517 RESID 109 (E): N 126.820 126.820 121.575 5.245 RESID 109 (E): H 8.650 8.650 8.656 -0.006 RESID 110 (Y): N 117.680 117.680 121.729 -4.049 RESID 110 (Y): HA 4.830 4.830 4.877 -0.047 RESID 110 (Y): CA 56.080 56.080 56.996 -0.916 RESID 110 (Y): CB 39.420 39.420 39.319 0.101 RESID 110 (Y): H 7.920 7.920 8.007 -0.087 RESID 111 (E): N 120.850 120.850 121.178 -0.328 RESID 111 (E): HA 4.430 4.430 4.297 0.133 RESID 111 (E): CA 54.840 54.840 56.264 -1.424 RESID 111 (E): CB 31.770 31.770 30.669 1.101 RESID 111 (E): H 8.500 8.500 8.908 -0.408 RESID 112 (E): N 125.130 125.130 119.530 5.600 RESID 112 (E): HA 4.330 4.330 4.559 -0.229 RESID 112 (E): CA 57.150 57.150 55.722 1.428 RESID 112 (E): CB 30.920 30.920 31.957 -1.037 RESID 112 (E): H 8.660 8.660 8.069 0.591 RESID 113 (K): N 125.310 125.310 122.780 2.530 RESID 113 (K): HA 4.540 4.540 4.186 0.354 RESID 113 (K): CA 55.470 55.470 56.758 -1.288 RESID 113 (K): CB 33.290 33.290 33.065 0.225 RESID 113 (K): H 8.600 8.600 8.456 0.144 RESID 114 (K): N 120.070 120.070 121.935 -1.865 RESID 114 (K): HA 4.290 4.290 3.949 0.341 RESID 114 (K): CA 56.700 56.700 58.504 -1.804 RESID 114 (K): CB 33.650 33.650 32.848 0.802 RESID 114 (K): H 7.670 7.670 8.758 -1.088 RESID 115 (K): N 123.550 123.550 113.889 9.661 RESID 115 (K): HA 4.700 4.700 4.538 0.162 RESID 115 (K): CA 53.880 53.880 54.159 -0.279 RESID 115 (K): CB 33.340 33.340 33.446 -0.106 RESID 115 (K): H 8.650 8.650 7.761 0.889 RESID 116 (P): HA 4.620 4.620 4.484 0.136 RESID 116 (P): CA 63.190 63.190 63.057 0.133 RESID 116 (P): CB 33.720 33.720 32.100 1.620 RESID 117 (V): N 123.520 123.520 119.240 4.280 RESID 117 (V): HA 4.890 4.890 4.497 0.393 RESID 117 (V): CA 58.080 58.080 59.508 -1.428 RESID 117 (V): CB 34.620 34.620 34.720 -0.100 RESID 117 (V): H 8.240 8.240 8.182 0.058 RESID 118 (K): N 126.560 126.560 124.206 2.354 RESID 118 (K): HA 4.500 4.500 4.676 -0.176 RESID 118 (K): CA 55.410 55.410 56.051 -0.641 RESID 118 (K): CB 33.540 33.540 33.099 0.441 RESID 118 (K): H 9.140 9.140 8.398 0.742 RESID 119 (V): N 119.320 119.320 120.624 -1.304 RESID 119 (V): HA 4.150 4.150 4.394 -0.244 RESID 119 (V): CA 62.170 62.170 61.116 1.054 RESID 119 (V): CB 33.410 33.410 31.953 1.457 RESID 119 (V): H 7.850 7.850 8.555 -0.705 RESID 120 (E): N 122.780 122.780 122.900 -0.120 RESID 120 (E): HA 4.280 4.280 4.267 0.013 RESID 120 (E): CA 56.130 56.130 58.280 -2.150 RESID 120 (E): CB 30.150 30.150 30.113 0.036 RESID 120 (E): H 8.250 8.250 8.299 -0.049 RESID 121 (L): N 124.100 124.100 116.502 7.598 RESID 121 (L): HA 4.220 4.220 4.237 -0.017 RESID 121 (L): CA 55.410 55.410 54.060 1.349 RESID 121 (L): CB 42.390 42.390 41.474 0.916 RESID 121 (L): H 8.150 8.150 8.012 0.138 RESID 122 (G): CA 45.750 45.750 45.648 0.102 RESID 123 (F): N 117.520 117.520 118.969 -1.449 RESID 123 (F): HA 4.700 4.700 4.979 -0.279 RESID 123 (F): CA 57.200 57.200 55.275 1.925 RESID 123 (F): CB 42.130 42.130 41.398 0.732 RESID 123 (F): H 7.140 7.140 6.964 0.176 RESID 124 (K): N 120.210 120.210 120.607 -0.397 RESID 124 (K): HA 4.590 4.590 4.565 0.025 RESID 124 (K): CA 54.380 54.380 54.194 0.186 RESID 124 (K): CB 35.890 35.890 35.913 -0.023 RESID 124 (K): H 8.910 8.910 8.611 0.299 RESID 125 (V): N 120.870 120.870 119.977 0.893 RESID 125 (V): HA 3.260 3.260 3.700 -0.440 RESID 125 (V): CA 65.800 65.800 64.838 0.962 RESID 125 (V): CB 31.390 31.390 32.247 -0.857 RESID 125 (V): H 8.280 8.280 8.283 -0.003 RESID 126 (G): N 116.260 116.260 115.870 0.390 RESID 126 (G): CA 44.670 44.670 44.936 -0.266 RESID 126 (G): H 8.930 8.930 9.439 -0.509 RESID 127 (D): N 121.210 121.210 122.377 -1.167 RESID 127 (D): HA 4.640 4.640 4.535 0.105 RESID 127 (D): CA 55.500 55.500 55.717 -0.217 RESID 127 (D): CB 41.760 41.760 41.421 0.339 RESID 127 (D): H 7.970 7.970 7.816 0.154 RESID 128 (M): N 120.470 120.470 120.220 0.250 RESID 128 (M): HA 5.190 5.190 4.697 0.493 RESID 128 (M): CA 54.540 54.540 56.064 -1.524 RESID 128 (M): CB 33.620 33.620 34.503 -0.883 RESID 128 (M): H 8.650 8.650 8.445 0.205 RESID 129 (V): N 114.560 114.560 125.263 -10.703 RESID 129 (V): HA 5.110 5.110 4.534 0.576 RESID 129 (V): CA 58.300 58.300 60.697 -2.397 RESID 129 (V): CB 35.920 35.920 35.941 -0.021 RESID 129 (V): H 8.880 8.880 9.182 -0.302 RESID 130 (K): N 120.350 120.350 126.299 -5.949 RESID 130 (K): HA 4.740 4.740 4.965 -0.225 RESID 130 (K): CA 54.570 54.570 54.631 -0.061 RESID 130 (K): CB 34.950 34.950 35.627 -0.676 RESID 130 (K): H 9.050 9.050 8.475 0.575 RESID 131 (I): N 127.180 127.180 123.884 3.296 RESID 131 (I): HA 4.330 4.330 3.961 0.369 RESID 131 (I): CA 62.590 62.590 62.676 -0.086 RESID 131 (I): CB 37.370 37.370 39.296 -1.926 RESID 131 (I): H 8.980 8.980 9.079 -0.099 RESID 132 (I): N 120.530 120.530 114.726 5.804 RESID 132 (I): HA 4.770 4.770 4.718 0.052 RESID 132 (I): CA 60.670 60.670 60.561 0.109 RESID 132 (I): CB 39.030 39.030 40.625 -1.595 RESID 132 (I): H 8.670 8.670 8.386 0.284 RESID 133 (S): N 112.190 112.190 115.849 -3.659 RESID 133 (S): HA 4.910 4.910 4.713 0.197 RESID 133 (S): CA 56.580 56.580 57.445 -0.865 RESID 133 (S): CB 64.760 64.760 66.387 -1.627 RESID 133 (S): H 7.250 7.250 7.672 -0.422 RESID 134 (G): N 111.110 111.110 112.452 -1.342 RESID 134 (G): CA 44.850 44.850 44.700 0.150 RESID 134 (G): H 9.220 9.220 8.337 0.883 RESID 135 (P): HA 3.380 3.380 4.105 -0.725 RESID 135 (P): CA 65.420 65.420 64.358 1.062 RESID 135 (P): CB 31.410 31.410 31.766 -0.356 RESID 136 (F): N 111.160 111.160 115.120 -3.960 RESID 136 (F): HA 4.000 4.000 4.795 -0.795 RESID 136 (F): CA 58.190 58.190 56.123 2.067 RESID 136 (F): CB 38.040 38.040 38.911 -0.871 RESID 136 (F): H 8.850 8.850 7.957 0.893 RESID 137 (E): N 120.490 120.490 121.365 -0.875 RESID 137 (E): HA 3.360 3.360 3.999 -0.639 RESID 137 (E): CA 58.850 58.850 58.648 0.202 RESID 137 (E): CB 30.110 30.110 29.882 0.228 RESID 137 (E): H 7.020 7.020 7.299 -0.279 RESID 138 (D): N 120.360 120.360 118.159 2.201 RESID 138 (D): HA 2.960 2.960 4.302 -1.342 RESID 138 (D): CA 58.280 58.280 55.827 2.453 RESID 138 (D): CB 40.260 40.260 38.992 1.268 RESID 138 (D): H 9.180 9.180 8.496 0.684 RESID 139 (F): N 120.410 120.410 120.234 0.176 RESID 139 (F): HA 4.500 4.500 4.704 -0.204 RESID 139 (F): CA 59.230 59.230 56.435 2.795 RESID 139 (F): CB 39.830 39.830 42.275 -2.445 RESID 139 (F): H 8.550 8.550 7.557 0.993 RESID 140 (A): N 121.810 121.810 128.978 -7.168 RESID 140 (A): HA 5.450 5.450 4.471 0.979 RESID 140 (A): CA 50.380 50.380 51.731 -1.351 RESID 140 (A): CB 21.920 21.920 20.072 1.848 RESID 140 (A): H 8.300 8.300 8.772 -0.472 RESID 141 (G): N 105.320 105.320 109.003 -3.683 RESID 141 (G): CA 45.850 45.850 44.469 1.381 RESID 141 (G): H 8.760 8.760 8.964 -0.204 RESID 142 (V): N 117.750 117.750 120.193 -2.443 RESID 142 (V): HA 4.950 4.950 4.707 0.243 RESID 142 (V): CA 59.900 59.900 59.868 0.032 RESID 142 (V): CB 35.140 35.140 34.075 1.065 RESID 142 (V): H 7.710 7.710 7.949 -0.239 RESID 143 (I): N 125.750 125.750 128.149 -2.399 RESID 143 (I): HA 3.830 3.830 4.174 -0.344 RESID 143 (I): CA 63.850 63.850 60.980 2.870 RESID 143 (I): CB 38.010 38.010 35.814 2.196 RESID 143 (I): H 8.950 8.950 9.126 -0.176 RESID 144 (K): N 129.890 129.890 129.883 0.007 RESID 144 (K): HA 4.550 4.550 4.328 0.222 RESID 144 (K): CA 55.470 55.470 56.607 -1.137 RESID 144 (K): CB 33.700 33.700 34.110 -0.410 RESID 144 (K): H 9.460 9.460 9.040 0.420 RESID 145 (E): N 116.400 116.400 116.971 -0.571 RESID 145 (E): HA 4.510 4.510 4.556 -0.046 RESID 145 (E): CA 55.370 55.370 55.396 -0.026 RESID 145 (E): CB 34.530 34.530 34.239 0.291 RESID 145 (E): H 7.690 7.690 7.811 -0.121 RESID 146 (I): N 121.680 121.680 121.064 0.616 RESID 146 (I): HA 4.390 4.390 4.536 -0.146 RESID 146 (I): CA 61.130 61.130 59.103 2.027 RESID 146 (I): CB 41.670 41.670 39.559 2.111 RESID 146 (I): H 8.600 8.600 8.697 -0.097 RESID 147 (D): N 126.170 126.170 128.678 -2.508 RESID 147 (D): HA 5.280 5.280 5.173 0.107 RESID 147 (D): CA 50.150 50.150 50.752 -0.602 RESID 147 (D): CB 42.160 42.160 42.971 -0.811 RESID 147 (D): H 8.750 8.750 8.787 -0.037 RESID 148 (P): HA 4.280 4.280 4.434 -0.154 RESID 148 (P): CA 64.430 64.430 63.310 1.120 RESID 148 (P): CB 32.390 32.390 32.276 0.114 RESID 149 (E): N 118.410 118.410 115.261 3.149 RESID 149 (E): HA 4.200 4.200 4.069 0.131 RESID 149 (E): CA 59.100 59.100 58.354 0.746 RESID 149 (E): CB 29.750 29.750 28.425 1.325 RESID 149 (E): H 8.040 8.040 8.964 -0.924 RESID 150 (R): N 116.020 116.020 118.060 -2.040 RESID 150 (R): HA 4.290 4.290 4.524 -0.234 RESID 150 (R): CA 56.190 56.190 55.477 0.712 RESID 150 (R): CB 30.960 30.960 31.705 -0.745 RESID 150 (R): H 7.280 7.280 7.599 -0.319 RESID 151 (Q): N 114.990 114.990 116.237 -1.247 RESID 151 (Q): HA 3.590 3.590 3.995 -0.405 RESID 151 (Q): CA 57.040 57.040 56.484 0.556 RESID 151 (Q): CB 26.010 26.010 26.221 -0.211 RESID 151 (Q): H 7.890 7.890 8.218 -0.328 RESID 152 (E): N 113.990 113.990 119.233 -5.243 RESID 152 (E): HA 5.040 5.040 4.878 0.162 RESID 152 (E): CA 53.950 53.950 54.558 -0.608 RESID 152 (E): CB 35.060 35.060 33.954 1.106 RESID 152 (E): H 7.340 7.340 7.642 -0.302 RESID 153 (L): N 121.100 121.100 124.852 -3.752 RESID 153 (L): HA 4.830 4.830 4.909 -0.079 RESID 153 (L): CA 52.880 52.880 53.536 -0.656 RESID 153 (L): CB 45.660 45.660 44.696 0.964 RESID 153 (L): H 9.300 9.300 8.236 1.064 RESID 154 (K): N 121.320 121.320 123.209 -1.889 RESID 154 (K): HA 4.940 4.940 4.871 0.069 RESID 154 (K): CA 55.500 55.500 55.748 -0.248 RESID 154 (K): CB 34.010 34.010 34.310 -0.300 RESID 154 (K): H 8.460 8.460 8.874 -0.414 RESID 155 (V): N 127.860 127.860 123.424 4.436 RESID 155 (V): HA 4.550 4.550 5.074 -0.524 RESID 155 (V): CA 59.870 59.870 58.809 1.061 RESID 155 (V): CB 34.630 34.630 36.223 -1.593 RESID 155 (V): H 9.180 9.180 8.292 0.888 RESID 156 (N): N 125.400 125.400 125.588 -0.188 RESID 156 (N): HA 5.160 5.160 4.968 0.192 RESID 156 (N): CA 51.840 51.840 52.117 -0.277 RESID 156 (N): CB 39.030 39.030 39.343 -0.313 RESID 156 (N): H 8.780 8.780 8.683 0.097 RESID 157 (V): N 124.660 124.660 125.834 -1.174 RESID 157 (V): HA 4.550 4.550 4.076 0.474 RESID 157 (V): CA 60.210 60.210 61.777 -1.567 RESID 157 (V): CB 34.310 34.310 33.521 0.789 RESID 157 (V): H 8.640 8.640 9.065 -0.425 RESID 158 (T): N 122.050 122.050 123.113 -1.063 RESID 158 (T): HA 4.910 4.910 5.064 -0.154 RESID 158 (T): CA 62.610 62.610 62.419 0.191 RESID 158 (T): CB 68.790 68.790 67.987 0.803 RESID 158 (T): H 8.940 8.940 8.832 0.108 RESID 159 (I): N 126.810 126.810 124.776 2.034 RESID 159 (I): HA 4.400 4.400 4.447 -0.047 RESID 159 (I): CA 60.610 60.610 60.552 0.058 RESID 159 (I): CB 40.440 40.440 40.518 -0.078 RESID 159 (I): H 8.650 8.650 8.459 0.191 RESID 160 (F): N 124.300 124.300 121.448 2.852 RESID 160 (F): HA 4.510 4.510 4.178 0.332 RESID 160 (F): CA 57.650 57.650 58.334 -0.683 RESID 160 (F): CB 37.160 37.160 36.739 0.421 RESID 160 (F): H 8.820 8.820 8.980 -0.160 RESID 161 (G): N 103.930 103.930 104.047 -0.117 RESID 161 (G): CA 45.840 45.840 45.638 0.202 RESID 161 (G): H 8.770 8.770 8.826 -0.056 RESID 162 (R): N 120.370 120.370 119.462 0.908 RESID 162 (R): HA 4.800 4.800 4.667 0.133 RESID 162 (R): CA 54.440 54.440 54.416 0.024 RESID 162 (R): CB 33.230 33.230 33.352 -0.123 RESID 162 (R): H 8.130 8.130 7.827 0.303 RESID 163 (E): N 124.060 124.060 121.256 2.804 RESID 163 (E): HA 4.630 4.630 4.901 -0.271 RESID 163 (E): CA 57.060 57.060 55.973 1.087 RESID 163 (E): CB 30.500 30.500 31.397 -0.897 RESID 163 (E): H 8.570 8.570 8.527 0.043 RESID 164 (T): N 124.450 124.450 119.540 4.910 RESID 164 (T): HA 4.760 4.760 4.705 0.055 RESID 164 (T): CA 59.940 59.940 59.725 0.215 RESID 164 (T): CB 72.470 72.470 70.597 1.873 RESID 164 (T): H 9.240 9.240 9.016 0.224 RESID 165 (P): HA 4.990 4.990 4.740 0.250 RESID 165 (P): CA 61.870 61.870 62.824 -0.954 RESID 165 (P): CB 32.190 32.190 31.930 0.260 RESID 166 (V): N 123.880 123.880 124.807 -0.927 RESID 166 (V): HA 3.980 3.980 4.266 -0.286 RESID 166 (V): CA 61.220 61.220 61.096 0.124 RESID 166 (V): CB 34.640 34.640 35.679 -1.039 RESID 166 (V): H 9.080 9.080 9.183 -0.103 RESID 167 (V): N 126.090 126.090 126.171 -0.081 RESID 167 (V): HA 4.800 4.800 4.033 0.767 RESID 167 (V): CA 62.160 62.160 62.784 -0.624 RESID 167 (V): CB 31.990 31.990 32.186 -0.196 RESID 167 (V): H 8.090 8.090 8.368 -0.278 RESID 168 (L): N 129.390 129.390 125.723 3.667 RESID 168 (L): HA 4.820 4.820 4.824 -0.004 RESID 168 (L): CA 53.320 53.320 53.019 0.301 RESID 168 (L): CB 45.750 45.750 45.768 -0.018 RESID 168 (L): H 8.910 8.910 8.070 0.840 RESID 169 (H): N 122.080 122.080 118.511 3.569 RESID 169 (H): HA 4.960 4.960 4.657 0.303 RESID 169 (H): CA 57.680 57.680 55.397 2.284 RESID 169 (H): CB 32.810 32.810 30.521 2.289 RESID 169 (H): H 9.530 9.530 9.502 0.028 RESID 170 (V): N 120.580 120.580 125.582 -5.002 RESID 170 (V): HA 3.640 3.640 3.556 0.084 RESID 170 (V): CA 65.250 65.250 65.365 -0.115 RESID 170 (V): CB 31.630 31.630 32.047 -0.417 RESID 170 (V): H 7.340 7.340 8.105 -0.765 RESID 171 (S): N 115.320 115.320 112.644 2.676 RESID 171 (S): HA 4.460 4.460 4.240 0.220 RESID 171 (S): CA 60.240 60.240 60.249 -0.009 RESID 171 (S): CB 64.180 64.180 62.730 1.450 RESID 171 (S): H 8.680 8.680 8.599 0.081 RESID 172 (E): N 119.030 119.030 120.314 -1.284 RESID 172 (E): HA 4.300 4.300 4.363 -0.063 RESID 172 (E): CA 57.180 57.180 57.235 -0.055 RESID 172 (E): CB 31.500 31.500 30.416 1.084 RESID 172 (E): H 8.290 8.290 8.213 0.077 RESID 173 (V): N 108.830 108.830 112.025 -3.195 RESID 173 (V): HA 5.510 5.510 4.549 0.961 RESID 173 (V): CA 58.440 58.440 59.430 -0.990 RESID 173 (V): CB 36.250 36.250 35.622 0.628 RESID 173 (V): H 7.240 7.240 7.310 -0.070 RESID 174 (E): N 118.050 118.050 117.872 0.178 RESID 174 (E): HA 4.810 4.810 4.799 0.011 RESID 174 (E): CA 54.810 54.810 53.713 1.097 RESID 174 (E): CB 34.430 34.430 34.009 0.421 RESID 174 (E): H 8.900 8.900 8.349 0.551 RESID 175 (K): N 124.160 124.160 123.201 0.959 RESID 175 (K): HA 4.460 4.460 4.385 0.075 RESID 175 (K): CA 58.020 58.020 56.762 1.258 RESID 175 (K): CB 33.560 33.560 32.648 0.913 RESID 175 (K): H 8.960 8.960 8.832 0.128 RESID 176 (I): N 124.620 124.620 115.063 9.557 RESID 176 (I): HA 4.220 4.220 3.633 0.587 RESID 176 (I): CA 61.780 61.780 64.050 -2.270 RESID 176 (I): CB 39.030 39.030 36.482 2.548 RESID 176 (I): H 8.140 8.140 8.075 0.065 N HA C CA CB H RESID 5 (K): ----- -0.629 ----- 1.982 -1.811 ----- RESID 6 (K): 2.228 -0.087 ----- 0.695 0.301 0.173 RESID 7 (W): 0.699 -0.170 ----- 0.819 0.570 0.020 RESID 8 (Y): -0.707 -0.282 ----- 0.837 -0.380 -0.270 RESID 9 (I): -1.708 -1.169 ----- 0.625 -0.268 0.216 RESID 10 (V): 0.667 -0.572 ----- -0.219 -0.266 0.232 RESID 11 (L): -1.705 -0.057 ----- -0.835 2.412 -0.476 RESID 12 (T): 5.615 0.012 ----- -0.703 -0.826 0.549 RESID 13 (M): -0.169 -0.344 ----- 1.055 -0.468 -0.672 RESID 14 (S): ----- 0.092 ----- -0.468 -0.535 ----- RESID 15 (G): 1.326 ----- ----- 0.237 ----- 0.326 RESID 16 (Y): 0.301 -0.157 ----- 0.121 -1.678 -0.450 RESID 17 (E): 2.410 -0.168 ----- 1.157 -0.420 2.422 RESID 18 (E): -2.197 -0.171 ----- 1.350 -0.552 0.395 RESID 19 (K): 0.400 0.154 ----- -0.788 -0.266 0.109 RESID 20 (V): 1.198 -0.292 ----- 2.154 0.355 -0.124 RESID 21 (K): -1.229 -0.044 ----- 0.460 1.297 -0.614 RESID 22 (E): -0.751 0.139 ----- -0.261 0.534 0.338 RESID 23 (N): -1.327 -0.006 ----- -0.203 0.499 0.673 RESID 24 (I): 0.296 0.060 ----- 1.286 0.396 0.584 RESID 25 (E): -1.943 0.044 ----- 0.563 -0.166 0.375 RESID 26 (K): 0.121 -0.001 ----- 0.270 -0.071 0.966 RESID 27 (K): 1.297 0.137 ----- -0.119 0.452 -0.172 RESID 28 (V): 4.678 -0.511 ----- 2.354 -0.140 0.878 RESID 29 (E): -2.898 -0.072 ----- -0.305 0.308 0.166 RESID 30 (A): -1.775 0.047 ----- -0.134 0.235 0.138 RESID 31 (T): -1.444 0.096 ----- 1.334 1.992 0.511 RESID 32 (G): ----- ----- ----- 0.456 ----- ----- RESID 33 (I): -1.472 0.221 ----- 0.613 0.991 0.187 RESID 34 (K): -1.826 -0.017 ----- 0.501 0.932 0.051 RESID 35 (N): ----- -0.320 ----- 0.759 -1.115 ----- RESID 36 (L): -0.969 -0.066 ----- -0.318 0.459 0.296 RESID 37 (V): -0.096 0.325 ----- -0.976 1.763 0.134 RESID 38 (G): 3.131 ----- ----- 0.487 ----- 0.409 RESID 39 (R): 5.726 -0.352 ----- 1.774 0.811 0.652 RESID 40 (I): -5.335 0.905 ----- 0.123 1.821 -0.603 RESID 41 (V): -2.439 0.065 ----- -0.191 0.883 0.121 RESID 42 (I): 0.882 0.281 ----- 0.416 0.095 -0.155 RESID 43 (P): ----- -0.005 ----- -1.464 -0.256 ----- RESID 44 (I): 3.360 0.799 ----- -4.567 3.904 0.673 RESID 45 (R): 1.921 0.452 ----- -2.277 1.662 0.788 RESID 52 (S): ----- 0.174 ----- -1.246 -0.045 ----- RESID 53 (E): 4.394 0.093 ----- -0.100 -1.052 -0.061 RESID 54 (K): 5.686 0.448 ----- -0.389 2.319 -0.059 RESID 55 (L): 4.099 0.027 ----- 0.384 1.493 -0.282 RESID 56 (F): 0.847 -0.056 ----- -0.246 -0.489 1.339 RESID 57 (P): ----- -0.070 ----- 1.217 -0.443 ----- RESID 58 (G): 3.640 ----- ----- -0.176 ----- 1.809 RESID 59 (Y): -3.206 0.480 ----- -2.999 -0.052 0.262 RESID 60 (V): -1.456 0.278 ----- 1.222 -1.039 0.464 RESID 61 (F): 2.864 -0.537 ----- 3.307 -0.862 -0.007 RESID 62 (V): 1.807 0.419 ----- -0.061 -1.428 -0.027 RESID 63 (E): 7.319 -0.796 ----- -0.121 -1.470 0.409 RESID 64 (M): -0.434 0.179 ----- 1.463 -1.423 1.167 RESID 65 (I): 2.245 -0.233 ----- -0.395 -0.071 -0.146 RESID 66 (M): -2.408 0.348 ----- -2.257 -2.620 -0.576 RESID 67 (N): 3.950 -0.188 ----- -1.660 -2.528 -0.649 RESID 68 (D): ----- -0.176 ----- 1.077 -0.236 ----- RESID 69 (E): 0.178 -0.157 ----- 1.076 -0.277 -0.543 RESID 70 (A): 0.575 -0.342 ----- 0.607 2.255 0.719 RESID 71 (Y): -2.094 -0.078 ----- -1.070 0.170 -0.010 RESID 72 (N): -1.155 -0.138 ----- 0.266 0.120 0.237 RESID 73 (F): 2.336 -0.273 ----- 1.415 -0.526 0.628 RESID 74 (V): 0.584 0.083 ----- 0.524 0.725 -0.392 RESID 75 (R): -5.340 -0.302 ----- -0.401 -0.546 0.049 RESID 76 (S): -1.045 -0.076 ----- 0.634 0.811 -0.402 RESID 77 (V): 2.397 0.160 ----- -1.087 0.342 -0.778 RESID 78 (P): ----- -0.235 ----- 1.224 -0.605 ----- RESID 79 (Y): -3.742 -0.185 ----- 1.450 -0.606 -0.127 RESID 80 (V): 2.035 -0.073 ----- 2.603 -0.937 0.500 RESID 81 (M): 2.086 0.183 ----- 1.565 1.906 0.405 RESID 82 (G): -1.413 ----- ----- 0.141 ----- 0.010 RESID 83 (F): -0.904 0.305 ----- -0.012 0.264 0.248 RESID 84 (V): 2.695 -0.224 ----- 3.278 -1.509 0.431 RESID 85 (S): 4.789 0.511 ----- 0.811 2.736 0.457 RESID 86 (S): -2.071 0.665 ----- -2.253 0.712 -0.341 RESID 88 (G): ----- ----- ----- 0.464 ----- ----- RESID 89 (Q): -2.164 0.748 ----- -3.963 2.008 -0.524 RESID 90 (P): ----- 0.026 ----- 0.294 -0.860 ----- RESID 91 (V): -3.731 -0.262 ----- 3.624 1.226 -0.213 RESID 92 (P): ----- -0.039 ----- -0.436 -0.486 ----- RESID 93 (V): 2.563 -0.021 ----- 0.390 0.451 0.530 RESID 94 (K): 0.709 ----- ----- 0.692 -0.122 0.589 RESID 96 (R): ----- 0.038 ----- 0.412 0.298 ----- RESID 97 (E): -2.648 0.040 ----- 0.466 -0.021 -1.233 RESID 98 (M): -5.049 0.392 ----- -3.007 -1.489 -0.499 RESID 99 (R): -1.204 -0.042 ----- 0.361 0.250 -1.010 RESID 100 (P): ----- -0.522 ----- 0.208 -1.228 ----- RESID 101 (I): -4.972 -0.809 ----- -0.228 -2.261 -0.972 RESID 102 (L): -2.790 -0.068 ----- -0.871 0.251 -0.897 RESID 103 (R): -0.914 0.470 ----- 0.650 0.530 0.701 RESID 104 (L): 2.855 -0.137 ----- 1.156 0.016 1.031 RESID 105 (A): -0.633 0.203 ----- -0.361 0.820 -0.255 RESID 106 (G): -1.563 ----- ----- 0.244 ----- 0.119 RESID 107 (L): -1.818 0.107 ----- -0.909 1.426 0.093 RESID 108 (E): 0.680 -0.130 ----- 0.316 2.423 -0.517 RESID 109 (E): 5.245 ----- ----- ----- ----- -0.006 RESID 110 (Y): -4.049 -0.047 ----- -0.916 0.101 -0.087 RESID 111 (E): -0.328 0.133 ----- -1.424 1.101 -0.408 RESID 112 (E): 5.600 -0.229 ----- 1.428 -1.037 0.591 RESID 113 (K): 2.530 0.354 ----- -1.288 0.225 0.144 RESID 114 (K): -1.865 0.341 ----- -1.804 0.802 -1.088 RESID 115 (K): 9.661 0.162 ----- -0.279 -0.106 0.889 RESID 116 (P): ----- 0.136 ----- 0.133 1.620 ----- RESID 117 (V): 4.280 0.393 ----- -1.428 -0.100 0.058 RESID 118 (K): 2.354 -0.176 ----- -0.641 0.441 0.742 RESID 119 (V): -1.304 -0.244 ----- 1.054 1.457 -0.705 RESID 120 (E): -0.120 0.013 ----- -2.150 0.036 -0.049 RESID 121 (L): 7.598 -0.017 ----- 1.349 0.916 0.138 RESID 122 (G): ----- ----- ----- 0.102 ----- ----- RESID 123 (F): -1.449 -0.279 ----- 1.925 0.732 0.176 RESID 124 (K): -0.397 0.025 ----- 0.186 -0.023 0.299 RESID 125 (V): 0.893 -0.440 ----- 0.962 -0.857 -0.003 RESID 126 (G): 0.390 ----- ----- -0.266 ----- -0.509 RESID 127 (D): -1.167 0.105 ----- -0.217 0.339 0.154 RESID 128 (M): 0.250 0.493 ----- -1.524 -0.883 0.205 RESID 129 (V): -10.703 0.576 ----- -2.397 -0.021 -0.302 RESID 130 (K): -5.949 -0.225 ----- -0.061 -0.676 0.575 RESID 131 (I): 3.296 0.369 ----- -0.086 -1.926 -0.099 RESID 132 (I): 5.804 0.052 ----- 0.109 -1.595 0.284 RESID 133 (S): -3.659 0.197 ----- -0.865 -1.627 -0.422 RESID 134 (G): -1.342 ----- ----- 0.150 ----- 0.883 RESID 135 (P): ----- -0.725 ----- 1.062 -0.356 ----- RESID 136 (F): -3.960 -0.795 ----- 2.067 -0.871 0.893 RESID 137 (E): -0.875 -0.639 ----- 0.202 0.228 -0.279 RESID 138 (D): 2.201 -1.342 ----- 2.453 1.268 0.684 RESID 139 (F): 0.176 -0.204 ----- 2.795 -2.445 0.993 RESID 140 (A): -7.168 0.979 ----- -1.351 1.848 -0.472 RESID 141 (G): -3.683 ----- ----- 1.381 ----- -0.204 RESID 142 (V): -2.443 0.243 ----- 0.032 1.065 -0.239 RESID 143 (I): -2.399 -0.344 ----- 2.870 2.196 -0.176 RESID 144 (K): 0.007 0.222 ----- -1.137 -0.410 0.420 RESID 145 (E): -0.571 -0.046 ----- -0.026 0.291 -0.121 RESID 146 (I): 0.616 -0.146 ----- 2.027 2.111 -0.097 RESID 147 (D): -2.508 0.107 ----- -0.602 -0.811 -0.037 RESID 148 (P): ----- -0.154 ----- 1.120 0.114 ----- RESID 149 (E): 3.149 0.131 ----- 0.746 1.325 -0.924 RESID 150 (R): -2.040 -0.234 ----- 0.712 -0.745 -0.319 RESID 151 (Q): -1.247 -0.405 ----- 0.556 -0.211 -0.328 RESID 152 (E): -5.243 0.162 ----- -0.608 1.106 -0.302 RESID 153 (L): -3.752 -0.079 ----- -0.656 0.964 1.064 RESID 154 (K): -1.889 0.069 ----- -0.248 -0.300 -0.414 RESID 155 (V): 4.436 -0.524 ----- 1.061 -1.593 0.888 RESID 156 (N): -0.188 0.192 ----- -0.277 -0.313 0.097 RESID 157 (V): -1.174 0.474 ----- -1.567 0.789 -0.425 RESID 158 (T): -1.063 -0.154 ----- 0.191 0.803 0.108 RESID 159 (I): 2.034 -0.047 ----- 0.058 -0.078 0.191 RESID 160 (F): 2.852 0.332 ----- -0.683 0.421 -0.160 RESID 161 (G): -0.117 ----- ----- 0.202 ----- -0.056 RESID 162 (R): 0.908 0.133 ----- 0.024 -0.123 0.303 RESID 163 (E): 2.804 -0.271 ----- 1.087 -0.897 0.043 RESID 164 (T): 4.910 0.055 ----- 0.215 1.873 0.224 RESID 165 (P): ----- 0.250 ----- -0.954 0.260 ----- RESID 166 (V): -0.927 -0.286 ----- 0.124 -1.039 -0.103 RESID 167 (V): -0.081 0.767 ----- -0.624 -0.196 -0.278 RESID 168 (L): 3.667 -0.004 ----- 0.301 -0.018 0.840 RESID 169 (H): 3.569 0.303 ----- 2.284 2.289 0.028 RESID 170 (V): -5.002 0.084 ----- -0.115 -0.417 -0.765 RESID 171 (S): 2.676 0.220 ----- -0.009 1.450 0.081 RESID 172 (E): -1.284 -0.063 ----- -0.055 1.084 0.077 RESID 173 (V): -3.195 0.961 ----- -0.990 0.628 -0.070 RESID 174 (E): 0.178 0.011 ----- 1.097 0.421 0.551 RESID 175 (K): 0.959 0.075 ----- 1.258 0.913 0.128 RESID 176 (I): 9.557 0.587 ----- -2.270 2.548 0.065 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 145 Average Difference: -0.168 +/- 3.197 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 174 Average Difference: -0.020 +/- 0.390 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: 1.293 ppm Count: 164 Average Difference: -0.136 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 152 Average Difference: -0.174 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 145 Average Difference: -0.096 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.261 0.039 RESID 2 (A): CA 52.580 52.580 53.135 -0.555 RESID 2 (A): CB 19.520 19.520 19.206 0.314 RESID 5 (K): HA 4.020 4.020 4.178 -0.158 RESID 5 (K): CA 57.010 57.010 56.722 0.288 RESID 5 (K): CB 34.070 34.070 33.280 0.790 RESID 6 (K): N 121.780 121.780 120.313 1.467 RESID 6 (K): HA 4.610 4.610 4.618 -0.008 RESID 6 (K): CA 54.380 54.380 54.510 -0.130 RESID 6 (K): CB 36.280 36.280 36.182 0.098 RESID 6 (K): H 8.200 8.200 7.921 0.279 RESID 7 (W): N 119.830 119.830 118.456 1.374 RESID 7 (W): HA 5.050 5.050 5.013 0.037 RESID 7 (W): CA 57.360 57.360 56.515 0.845 RESID 7 (W): CB 31.110 31.110 30.917 0.193 RESID 7 (W): H 8.560 8.560 8.576 -0.016 RESID 8 (Y): N 119.950 119.950 120.746 -0.796 RESID 8 (Y): HA 4.730 4.730 4.963 -0.233 RESID 8 (Y): CA 57.200 57.200 56.144 1.056 RESID 8 (Y): CB 42.050 42.050 42.375 -0.325 RESID 8 (Y): H 9.240 9.240 9.308 -0.068 RESID 9 (I): N 119.610 119.610 120.931 -1.321 RESID 9 (I): HA 4.100 4.100 4.429 -0.329 RESID 9 (I): CA 61.320 61.320 60.062 1.258 RESID 9 (I): CB 38.620 38.620 38.684 -0.064 RESID 9 (I): H 9.270 9.270 8.789 0.481 RESID 10 (V): N 128.380 128.380 126.684 1.696 RESID 10 (V): HA 3.800 3.800 4.219 -0.419 RESID 10 (V): CA 61.420 61.420 60.745 0.675 RESID 10 (V): CB 32.900 32.900 34.131 -1.231 RESID 10 (V): H 9.000 9.000 8.289 0.711 RESID 11 (L): N 125.330 125.330 128.373 -3.043 RESID 11 (L): HA 5.080 5.080 5.015 0.065 RESID 11 (L): CA 53.040 53.040 53.527 -0.487 RESID 11 (L): CB 44.240 44.240 42.701 1.539 RESID 11 (L): H 8.190 8.190 9.083 -0.893 RESID 12 (T): N 116.620 116.620 116.289 0.331 RESID 12 (T): HA 4.750 4.750 4.683 0.067 RESID 12 (T): CA 59.740 59.740 60.519 -0.779 RESID 12 (T): CB 70.740 70.740 70.834 -0.094 RESID 12 (T): H 9.150 9.150 8.744 0.406 RESID 13 (M): N 120.640 120.640 121.602 -0.962 RESID 13 (M): HA 4.380 4.380 4.816 -0.436 RESID 13 (M): CA 55.650 55.650 55.339 0.311 RESID 13 (M): CB 33.480 33.480 34.819 -1.339 RESID 13 (M): H 8.280 8.280 8.845 -0.565 RESID 14 (S): HA 4.240 4.240 4.216 0.024 RESID 14 (S): CA 60.050 60.050 60.309 -0.259 RESID 14 (S): CB 62.840 62.840 63.083 -0.243 RESID 15 (G): N 116.580 116.580 112.975 3.605 RESID 15 (G): CA 45.310 45.310 45.117 0.193 RESID 15 (G): H 9.150 9.150 8.555 0.595 RESID 16 (Y): N 119.700 119.700 120.116 -0.416 RESID 16 (Y): HA 4.450 4.450 4.576 -0.126 RESID 16 (Y): CA 58.600 58.600 58.643 -0.043 RESID 16 (Y): CB 38.030 38.030 39.103 -1.073 RESID 16 (Y): H 8.000 8.000 8.328 -0.328 RESID 17 (E): N 123.180 123.180 121.902 1.278 RESID 17 (E): HA 3.600 3.600 3.902 -0.302 RESID 17 (E): CA 62.540 62.540 60.813 1.726 RESID 17 (E): CB 28.630 28.630 28.837 -0.207 RESID 17 (E): H 10.430 10.430 8.653 1.777 RESID 18 (E): N 116.360 116.360 118.013 -1.653 RESID 18 (E): HA 3.810 3.810 4.075 -0.265 RESID 18 (E): CA 60.820 60.820 59.547 1.272 RESID 18 (E): CB 28.410 28.410 29.071 -0.661 RESID 18 (E): H 9.090 9.090 8.877 0.213 RESID 19 (K): N 119.760 119.760 119.047 0.713 RESID 19 (K): HA 4.170 4.170 4.039 0.131 RESID 19 (K): CA 58.390 58.390 59.178 -0.789 RESID 19 (K): CB 31.870 31.870 32.262 -0.392 RESID 19 (K): H 7.460 7.460 7.311 0.149 RESID 20 (V): N 121.290 121.290 120.772 0.518 RESID 20 (V): HA 3.680 3.680 3.776 -0.096 RESID 20 (V): CA 68.080 68.080 66.797 1.283 RESID 20 (V): CB 31.380 31.380 31.216 0.164 RESID 20 (V): H 8.310 8.310 8.615 -0.305 RESID 21 (K): N 119.620 119.620 120.590 -0.970 RESID 21 (K): HA 3.860 3.860 3.936 -0.076 RESID 21 (K): CA 60.830 60.830 60.410 0.420 RESID 21 (K): CB 33.590 33.590 32.310 1.280 RESID 21 (K): H 7.860 7.860 8.537 -0.677 RESID 22 (E): N 116.940 116.940 118.529 -1.589 RESID 22 (E): HA 4.200 4.200 4.050 0.150 RESID 22 (E): CA 59.100 59.100 59.602 -0.502 RESID 22 (E): CB 30.000 30.000 29.639 0.361 RESID 22 (E): H 8.160 8.160 7.857 0.303 RESID 23 (N): N 117.540 117.540 118.807 -1.267 RESID 23 (N): HA 4.530 4.530 4.533 -0.003 RESID 23 (N): CA 56.150 56.150 56.235 -0.085 RESID 23 (N): CB 39.050 39.050 38.224 0.826 RESID 23 (N): H 8.540 8.540 8.249 0.291 RESID 24 (I): N 121.520 121.520 121.371 0.149 RESID 24 (I): HA 3.660 3.660 3.616 0.044 RESID 24 (I): CA 67.060 67.060 65.941 1.119 RESID 24 (I): CB 38.130 38.130 37.723 0.407 RESID 24 (I): H 8.800 8.800 8.607 0.193 RESID 25 (E): N 118.660 118.660 119.472 -0.812 RESID 25 (E): HA 3.890 3.890 3.901 -0.011 RESID 25 (E): CA 60.510 60.510 59.697 0.813 RESID 25 (E): CB 29.360 29.360 29.445 -0.085 RESID 25 (E): H 8.290 8.290 8.070 0.220 RESID 26 (K): N 118.220 118.220 119.373 -1.153 RESID 26 (K): HA 4.200 4.200 4.174 0.026 RESID 26 (K): CA 59.100 59.100 58.870 0.230 RESID 26 (K): CB 32.570 32.570 32.712 -0.142 RESID 26 (K): H 8.650 8.650 8.122 0.528 RESID 27 (K): N 121.810 121.810 119.707 2.103 RESID 27 (K): HA 4.260 4.260 4.171 0.089 RESID 27 (K): CA 59.520 59.520 59.463 0.057 RESID 27 (K): CB 32.950 32.950 32.555 0.395 RESID 27 (K): H 8.000 8.000 8.508 -0.508 RESID 28 (V): N 122.370 122.370 118.150 4.220 RESID 28 (V): HA 3.660 3.660 3.820 -0.160 RESID 28 (V): CA 67.060 67.060 65.696 1.364 RESID 28 (V): CB 31.940 31.940 32.309 -0.369 RESID 28 (V): H 8.710 8.710 7.856 0.854 RESID 29 (E): N 118.960 118.960 120.608 -1.648 RESID 29 (E): HA 4.050 4.050 4.014 0.036 RESID 29 (E): CA 59.150 59.150 59.604 -0.454 RESID 29 (E): CB 29.850 29.850 29.341 0.509 RESID 29 (E): H 7.640 7.640 7.526 0.114 RESID 30 (A): N 119.820 119.820 121.729 -1.909 RESID 30 (A): HA 4.260 4.260 4.187 0.073 RESID 30 (A): CA 54.570 54.570 54.922 -0.352 RESID 30 (A): CB 19.290 19.290 18.429 0.861 RESID 30 (A): H 8.250 8.250 7.990 0.260 RESID 31 (T): N 106.190 106.190 106.999 -0.809 RESID 31 (T): HA 4.400 4.400 4.255 0.145 RESID 31 (T): CA 62.780 62.780 61.777 1.003 RESID 31 (T): CB 71.500 71.500 69.644 1.856 RESID 31 (T): H 7.970 7.970 7.549 0.421 RESID 32 (G): CA 46.330 46.330 46.053 0.277 RESID 33 (I): N 119.090 119.090 120.468 -1.378 RESID 33 (I): HA 4.230 4.230 4.047 0.183 RESID 33 (I): CA 61.220 61.220 60.279 0.941 RESID 33 (I): CB 37.120 37.120 35.811 1.309 RESID 33 (I): H 7.490 7.490 7.469 0.021 RESID 34 (K): N 123.550 123.550 123.317 0.233 RESID 34 (K): HA 4.270 4.270 4.192 0.078 RESID 34 (K): CA 57.300 57.300 58.326 -1.026 RESID 34 (K): CB 33.170 33.170 32.467 0.703 RESID 34 (K): H 7.880 7.880 7.638 0.242 RESID 35 (N): HA 4.540 4.540 4.717 -0.177 RESID 35 (N): CA 54.190 54.190 53.843 0.347 RESID 35 (N): CB 37.990 37.990 38.314 -0.324 RESID 36 (L): N 117.980 117.980 119.644 -1.664 RESID 36 (L): HA 4.370 4.370 4.461 -0.091 RESID 36 (L): CA 56.410 56.410 56.247 0.163 RESID 36 (L): CB 43.880 43.880 43.026 0.854 RESID 36 (L): H 7.640 7.640 7.281 0.359 RESID 37 (V): N 116.140 116.140 116.825 -0.685 RESID 37 (V): HA 4.310 4.310 3.966 0.344 RESID 37 (V): CA 61.400 61.400 61.631 -0.231 RESID 37 (V): CB 34.360 34.360 33.084 1.276 RESID 37 (V): H 7.430 7.430 7.123 0.307 RESID 38 (G): N 116.760 116.760 114.755 2.005 RESID 38 (G): CA 44.770 44.770 44.487 0.283 RESID 38 (G): H 9.100 9.100 8.723 0.377 RESID 39 (R): N 126.690 126.690 120.752 5.938 RESID 39 (R): HA 4.220 4.220 4.599 -0.379 RESID 39 (R): CA 57.320 57.320 55.512 1.808 RESID 39 (R): CB 32.400 32.400 32.107 0.293 RESID 39 (R): H 8.600 8.600 7.890 0.710 RESID 40 (I): N 117.670 117.670 122.391 -4.721 RESID 40 (I): HA 5.310 5.310 4.351 0.959 RESID 40 (I): CA 60.750 60.750 60.759 -0.009 RESID 40 (I): CB 41.290 41.290 39.923 1.367 RESID 40 (I): H 7.920 7.920 8.481 -0.561 RESID 41 (V): N 125.420 125.420 124.542 0.878 RESID 41 (V): HA 4.640 4.640 4.648 -0.008 RESID 41 (V): CA 61.130 61.130 60.224 0.906 RESID 41 (V): CB 36.670 36.670 36.782 -0.112 RESID 41 (V): H 9.720 9.720 9.392 0.328 RESID 42 (I): N 125.680 125.680 121.160 4.520 RESID 42 (I): HA 4.820 4.820 4.832 -0.012 RESID 42 (I): CA 58.340 58.340 58.674 -0.334 RESID 42 (I): CB 40.300 40.300 40.778 -0.478 RESID 42 (I): H 8.610 8.610 8.388 0.222 RESID 43 (P): HA 4.600 4.600 4.471 0.129 RESID 43 (P): CA 63.130 63.130 64.830 -1.700 RESID 43 (P): CB 31.770 31.770 32.059 -0.289 RESID 44 (I): N 123.410 123.410 119.843 3.567 RESID 44 (I): HA 4.750 4.750 4.123 0.627 RESID 44 (I): CA 59.740 59.740 63.141 -3.401 RESID 44 (I): CB 41.360 41.360 37.930 3.430 RESID 44 (I): H 8.530 8.530 7.936 0.594 RESID 45 (R): N 122.390 122.390 120.448 1.942 RESID 45 (R): HA 4.380 4.380 4.076 0.304 RESID 45 (R): CA 56.360 56.360 56.947 -0.587 RESID 45 (R): CB 31.700 31.700 30.111 1.589 RESID 45 (R): H 8.440 8.440 7.547 0.893 RESID 52 (S): HA 4.510 4.510 4.331 0.179 RESID 52 (S): CA 58.340 58.340 60.005 -1.665 RESID 52 (S): CB 64.070 64.070 64.044 0.026 RESID 53 (E): N 122.640 122.640 120.729 1.911 RESID 53 (E): HA 4.430 4.430 4.382 0.048 RESID 53 (E): CA 55.810 55.810 56.703 -0.893 RESID 53 (E): CB 31.680 31.680 30.867 0.813 RESID 53 (E): H 8.200 8.200 8.546 -0.346 RESID 54 (K): N 123.670 123.670 116.301 7.369 RESID 54 (K): HA 4.390 4.390 4.055 0.335 RESID 54 (K): CA 56.710 56.710 56.557 0.153 RESID 54 (K): CB 32.040 32.040 30.252 1.788 RESID 54 (K): H 8.480 8.480 7.885 0.595 RESID 55 (L): N 124.190 124.190 120.573 3.617 RESID 55 (L): HA 3.850 3.850 4.018 -0.168 RESID 55 (L): CA 57.230 57.230 56.205 1.025 RESID 55 (L): CB 43.730 43.730 42.874 0.856 RESID 55 (L): H 7.450 7.450 7.976 -0.526 RESID 56 (F): N 115.250 115.250 115.424 -0.174 RESID 56 (F): HA 4.760 4.760 4.837 -0.077 RESID 56 (F): CA 53.950 53.950 54.329 -0.379 RESID 56 (F): CB 39.520 39.520 40.290 -0.770 RESID 56 (F): H 8.940 8.940 7.704 1.236 RESID 57 (P): HA 4.230 4.230 4.490 -0.260 RESID 57 (P): CA 64.460 64.460 63.241 1.219 RESID 57 (P): CB 31.570 31.570 32.258 -0.688 RESID 58 (G): N 114.370 114.370 110.290 4.080 RESID 58 (G): CA 45.470 45.470 45.886 -0.416 RESID 58 (G): H 10.660 10.660 8.578 2.082 RESID 59 (Y): N 118.230 118.230 120.166 -1.936 RESID 59 (Y): HA 5.220 5.220 5.063 0.157 RESID 59 (Y): CA 54.540 54.540 57.154 -2.614 RESID 59 (Y): CB 39.190 39.190 40.535 -1.345 RESID 59 (Y): H 7.760 7.760 7.686 0.074 RESID 60 (V): N 120.900 120.900 120.465 0.435 RESID 60 (V): HA 4.180 4.180 4.666 -0.486 RESID 60 (V): CA 62.380 62.380 60.024 2.356 RESID 60 (V): CB 34.570 34.570 36.113 -1.543 RESID 60 (V): H 8.790 8.790 8.236 0.554 RESID 61 (F): N 127.100 127.100 124.867 2.233 RESID 61 (F): HA 5.090 5.090 5.611 -0.521 RESID 61 (F): CA 58.240 58.240 55.916 2.324 RESID 61 (F): CB 39.400 39.400 41.330 -1.930 RESID 61 (F): H 8.490 8.490 8.586 -0.096 RESID 62 (V): N 123.500 123.500 122.200 1.300 RESID 62 (V): HA 4.950 4.950 4.440 0.510 RESID 62 (V): CA 61.300 61.300 60.550 0.750 RESID 62 (V): CB 35.450 35.450 36.010 -0.560 RESID 62 (V): H 9.430 9.430 9.250 0.180 RESID 63 (E): N 132.530 132.530 126.319 6.211 RESID 63 (E): HA 4.390 4.390 5.127 -0.737 RESID 63 (E): CA 53.970 53.970 54.291 -0.321 RESID 63 (E): CB 29.750 29.750 30.706 -0.956 RESID 63 (E): H 8.410 8.410 8.179 0.231 RESID 64 (M): N 121.990 121.990 122.191 -0.201 RESID 64 (M): HA 5.200 5.200 4.914 0.286 RESID 64 (M): CA 55.670 55.670 54.377 1.293 RESID 64 (M): CB 36.650 36.650 37.969 -1.319 RESID 64 (M): H 9.690 9.690 8.460 1.230 RESID 65 (I): N 121.320 121.320 117.041 4.279 RESID 65 (I): HA 4.200 4.200 4.541 -0.341 RESID 65 (I): CA 60.660 60.660 60.498 0.162 RESID 65 (I): CB 38.520 38.520 39.240 -0.720 RESID 65 (I): H 8.040 8.040 8.206 -0.166 RESID 66 (M): N 123.000 123.000 126.551 -3.551 RESID 66 (M): HA 4.800 4.800 4.360 0.440 RESID 66 (M): CA 52.940 52.940 56.181 -3.241 RESID 66 (M): CB 29.770 29.770 33.381 -3.611 RESID 66 (M): H 7.980 7.980 8.598 -0.618 RESID 67 (N): N 123.240 123.240 120.873 2.367 RESID 67 (N): HA 4.590 4.590 4.680 -0.090 RESID 67 (N): CA 51.180 51.180 53.336 -2.156 RESID 67 (N): CB 38.750 38.750 40.477 -1.727 RESID 67 (N): H 7.450 7.450 8.151 -0.701 RESID 68 (D): HA 4.320 4.320 4.448 -0.128 RESID 68 (D): CA 58.170 58.170 57.041 1.129 RESID 68 (D): CB 40.670 40.670 40.582 0.088 RESID 69 (E): N 119.550 119.550 119.265 0.285 RESID 69 (E): HA 4.050 4.050 4.183 -0.133 RESID 69 (E): CA 59.840 59.840 58.962 0.878 RESID 69 (E): CB 29.210 29.210 28.887 0.323 RESID 69 (E): H 8.100 8.100 8.805 -0.705 RESID 70 (A): N 123.570 123.570 122.808 0.762 RESID 70 (A): HA 3.960 3.960 4.175 -0.215 RESID 70 (A): CA 55.460 55.460 54.926 0.534 RESID 70 (A): CB 20.210 20.210 18.042 2.168 RESID 70 (A): H 8.670 8.670 8.066 0.604 RESID 71 (Y): N 117.620 117.620 119.793 -2.173 RESID 71 (Y): HA 3.860 3.860 3.957 -0.097 RESID 71 (Y): CA 61.760 61.760 62.062 -0.302 RESID 71 (Y): CB 38.710 38.710 38.457 0.253 RESID 71 (Y): H 8.520 8.520 8.153 0.367 RESID 72 (N): N 116.000 116.000 116.708 -0.708 RESID 72 (N): HA 4.240 4.240 4.259 -0.019 RESID 72 (N): CA 56.370 56.370 55.853 0.517 RESID 72 (N): CB 38.560 38.560 37.941 0.619 RESID 72 (N): H 8.200 8.200 8.070 0.130 RESID 73 (F): N 121.670 121.670 121.175 0.495 RESID 73 (F): HA 4.100 4.100 4.339 -0.239 RESID 73 (F): CA 61.320 61.320 60.399 0.921 RESID 73 (F): CB 39.470 39.470 39.701 -0.231 RESID 73 (F): H 8.200 8.200 7.666 0.534 RESID 74 (V): N 117.970 117.970 119.060 -1.090 RESID 74 (V): HA 3.530 3.530 3.247 0.283 RESID 74 (V): CA 66.510 66.510 66.614 -0.104 RESID 74 (V): CB 32.350 32.350 31.311 1.039 RESID 74 (V): H 7.980 7.980 8.526 -0.546 RESID 75 (R): N 115.600 115.600 119.846 -4.246 RESID 75 (R): HA 3.780 3.780 3.907 -0.127 RESID 75 (R): CA 57.780 57.780 58.178 -0.398 RESID 75 (R): CB 29.070 29.070 29.250 -0.180 RESID 75 (R): H 8.360 8.360 7.677 0.683 RESID 76 (S): N 109.450 109.450 112.107 -2.657 RESID 76 (S): HA 4.290 4.290 4.229 0.061 RESID 76 (S): CA 58.560 58.560 58.800 -0.240 RESID 76 (S): CB 63.860 63.860 63.045 0.815 RESID 76 (S): H 7.160 7.160 7.412 -0.252 RESID 77 (V): N 127.930 127.930 123.986 3.944 RESID 77 (V): HA 3.980 3.980 3.807 0.173 RESID 77 (V): CA 61.160 61.160 61.412 -0.252 RESID 77 (V): CB 32.100 32.100 31.826 0.273 RESID 77 (V): H 7.350 7.350 7.692 -0.342 RESID 78 (P): HA 3.940 3.940 4.236 -0.296 RESID 78 (P): CA 64.500 64.500 63.491 1.009 RESID 78 (P): CB 31.420 31.420 31.964 -0.544 RESID 79 (Y): N 110.660 110.660 114.231 -3.571 RESID 79 (Y): HA 3.810 3.810 3.978 -0.168 RESID 79 (Y): CA 60.350 60.350 59.107 1.243 RESID 79 (Y): CB 35.570 35.570 36.655 -1.085 RESID 79 (Y): H 7.820 7.820 8.088 -0.268 RESID 80 (V): N 121.530 121.530 119.249 2.281 RESID 80 (V): HA 3.800 3.800 4.023 -0.223 RESID 80 (V): CA 64.720 64.720 62.548 2.171 RESID 80 (V): CB 31.480 31.480 32.074 -0.594 RESID 80 (V): H 7.700 7.700 7.297 0.403 RESID 81 (M): N 126.560 126.560 125.409 1.151 RESID 81 (M): HA 4.550 4.550 4.389 0.161 RESID 81 (M): CA 55.450 55.450 56.641 -1.191 RESID 81 (M): CB 33.710 33.710 33.481 0.229 RESID 81 (M): H 9.140 9.140 8.275 0.865 RESID 82 (G): N 104.840 104.840 105.630 -0.790 RESID 82 (G): CA 44.300 44.300 45.011 -0.711 RESID 82 (G): H 7.170 7.170 7.502 -0.332 RESID 83 (F): N 117.510 117.510 116.970 0.540 RESID 83 (F): HA 5.530 5.530 5.048 0.482 RESID 83 (F): CA 56.240 56.240 55.345 0.895 RESID 83 (F): CB 43.050 43.050 42.107 0.943 RESID 83 (F): H 8.540 8.540 7.146 1.394 RESID 84 (V): N 124.460 124.460 123.320 1.140 RESID 84 (V): HA 3.990 3.990 4.121 -0.131 RESID 84 (V): CA 66.380 66.380 62.627 3.753 RESID 84 (V): CB 31.200 31.200 30.460 0.740 RESID 84 (V): H 8.670 8.670 8.034 0.636 RESID 85 (S): N 125.090 125.090 121.741 3.349 RESID 85 (S): HA 5.290 5.290 4.832 0.458 RESID 85 (S): CA 58.750 58.750 57.422 1.328 RESID 85 (S): CB 67.990 67.990 65.636 2.354 RESID 85 (S): H 8.610 8.610 8.187 0.423 RESID 86 (S): N 115.890 115.890 117.947 -2.057 RESID 86 (S): HA 5.290 5.290 4.592 0.698 RESID 86 (S): CA 57.760 57.760 60.281 -2.521 RESID 86 (S): CB 64.280 64.280 63.648 0.632 RESID 86 (S): H 8.580 8.580 8.945 -0.365 RESID 88 (G): CA 44.930 44.930 44.366 0.564 RESID 89 (Q): N 118.410 118.410 120.645 -2.235 RESID 89 (Q): HA 4.860 4.860 3.609 1.251 RESID 89 (Q): CA 52.360 52.360 55.902 -3.542 RESID 89 (Q): CB 30.650 30.650 28.648 2.002 RESID 89 (Q): H 7.470 7.470 8.021 -0.551 RESID 90 (P): HA 4.520 4.520 4.522 -0.002 RESID 90 (P): CA 62.940 62.940 62.602 0.338 RESID 90 (P): CB 31.710 31.710 32.377 -0.667 RESID 91 (V): N 120.070 120.070 122.127 -2.057 RESID 91 (V): HA 4.200 4.200 4.663 -0.463 RESID 91 (V): CA 62.090 62.090 59.029 3.061 RESID 91 (V): CB 33.740 33.740 33.633 0.107 RESID 91 (V): H 8.110 8.110 7.949 0.161 RESID 92 (P): HA 4.420 4.420 4.069 0.351 RESID 92 (P): CA 61.770 61.770 62.290 -0.520 RESID 92 (P): CB 31.850 31.850 32.200 -0.350 RESID 93 (V): N 123.550 123.550 121.633 1.917 RESID 93 (V): HA 3.930 3.930 4.106 -0.176 RESID 93 (V): CA 62.560 62.560 61.396 1.164 RESID 93 (V): CB 32.400 32.400 31.949 0.451 RESID 93 (V): H 8.790 8.790 8.811 -0.021 RESID 94 (K): N 127.710 127.710 127.711 -0.001 RESID 94 (K): CA 57.100 57.100 56.660 0.440 RESID 94 (K): CB 33.260 33.260 33.189 0.071 RESID 94 (K): H 8.970 8.970 8.630 0.340 RESID 96 (R): HA 4.090 4.090 4.003 0.087 RESID 96 (R): CA 58.850 58.850 59.161 -0.311 RESID 96 (R): CB 30.120 30.120 29.934 0.186 RESID 97 (E): N 115.180 115.180 118.960 -3.780 RESID 97 (E): HA 4.160 4.160 4.235 -0.075 RESID 97 (E): CA 58.800 58.800 58.478 0.322 RESID 97 (E): CB 30.040 30.040 29.760 0.280 RESID 97 (E): H 7.040 7.040 7.954 -0.914 RESID 98 (M): N 112.910 112.910 118.722 -5.812 RESID 98 (M): HA 4.650 4.650 4.240 0.410 RESID 98 (M): CA 53.180 53.180 58.056 -4.876 RESID 98 (M): CB 30.440 30.440 32.592 -2.152 RESID 98 (M): H 7.410 7.410 7.936 -0.526 RESID 99 (R): N 120.580 120.580 121.470 -0.890 RESID 99 (R): HA 3.930 3.930 4.294 -0.364 RESID 99 (R): CA 62.380 62.380 61.923 0.457 RESID 99 (R): CB 28.580 28.580 28.122 0.459 RESID 99 (R): H 7.330 7.330 8.589 -1.259 RESID 100 (P): HA 3.870 3.870 4.316 -0.446 RESID 100 (P): CA 65.550 65.550 65.368 0.182 RESID 100 (P): CB 30.480 30.480 31.124 -0.644 RESID 101 (I): N 114.020 114.020 118.853 -4.833 RESID 101 (I): HA 3.250 3.250 3.793 -0.543 RESID 101 (I): CA 62.640 62.640 62.532 0.108 RESID 101 (I): CB 34.990 34.990 36.822 -1.832 RESID 101 (I): H 6.300 6.300 7.771 -1.471 RESID 102 (L): N 117.890 117.890 119.878 -1.988 RESID 102 (L): HA 3.720 3.720 3.817 -0.097 RESID 102 (L): CA 57.900 57.900 58.583 -0.683 RESID 102 (L): CB 41.350 41.350 41.130 0.220 RESID 102 (L): H 8.050 8.050 8.735 -0.685 RESID 103 (R): N 118.240 118.240 120.025 -1.785 RESID 103 (R): HA 4.420 4.420 4.416 0.004 RESID 103 (R): CA 60.080 60.080 59.106 0.974 RESID 103 (R): CB 30.460 30.460 30.442 0.018 RESID 103 (R): H 8.330 8.330 7.955 0.375 RESID 104 (L): N 121.960 121.960 118.410 3.550 RESID 104 (L): HA 4.100 4.100 4.106 -0.006 RESID 104 (L): CA 58.130 58.130 57.140 0.990 RESID 104 (L): CB 42.470 42.470 42.187 0.283 RESID 104 (L): H 8.550 8.550 7.452 1.098 RESID 105 (A): N 117.500 117.500 118.209 -0.709 RESID 105 (A): HA 4.480 4.480 4.256 0.224 RESID 105 (A): CA 52.210 52.210 52.358 -0.148 RESID 105 (A): CB 20.010 20.010 19.462 0.548 RESID 105 (A): H 7.810 7.810 7.946 -0.136 RESID 106 (G): N 105.720 105.720 106.216 -0.496 RESID 106 (G): CA 45.840 45.840 45.980 -0.140 RESID 106 (G): H 7.610 7.610 7.539 0.071 RESID 107 (L): N 118.210 118.210 119.258 -1.048 RESID 107 (L): HA 4.420 4.420 4.394 0.026 RESID 107 (L): CA 55.310 55.310 55.583 -0.273 RESID 107 (L): CB 43.160 43.160 43.028 0.132 RESID 107 (L): H 8.140 8.140 8.126 0.014 RESID 108 (E): N 118.980 118.980 118.709 0.271 RESID 108 (E): HA 4.370 4.370 4.482 -0.112 RESID 108 (E): CA 55.640 55.640 55.328 0.312 RESID 108 (E): CB 33.760 33.760 32.231 1.529 RESID 108 (E): H 7.000 7.000 7.810 -0.810 RESID 109 (E): N 126.820 126.820 127.588 -0.768 RESID 109 (E): H 8.650 8.650 8.783 -0.133 RESID 110 (Y): N 117.680 117.680 124.498 -6.818 RESID 110 (Y): HA 4.830 4.830 4.871 -0.041 RESID 110 (Y): CA 56.080 56.080 56.383 -0.303 RESID 110 (Y): CB 39.420 39.420 38.850 0.570 RESID 110 (Y): H 7.920 7.920 8.154 -0.234 RESID 111 (E): N 120.850 120.850 120.032 0.818 RESID 111 (E): HA 4.430 4.430 4.315 0.115 RESID 111 (E): CA 54.840 54.840 55.827 -0.987 RESID 111 (E): CB 31.770 31.770 30.695 1.075 RESID 111 (E): H 8.500 8.500 8.760 -0.260 RESID 112 (E): N 125.130 125.130 117.714 7.416 RESID 112 (E): HA 4.330 4.330 4.438 -0.108 RESID 112 (E): CA 57.150 57.150 56.452 0.699 RESID 112 (E): CB 30.920 30.920 31.950 -1.030 RESID 112 (E): H 8.660 8.660 8.329 0.331 RESID 113 (K): N 125.310 125.310 120.426 4.884 RESID 113 (K): HA 4.540 4.540 4.037 0.503 RESID 113 (K): CA 55.470 55.470 57.534 -2.064 RESID 113 (K): CB 33.290 33.290 30.672 2.618 RESID 113 (K): H 8.600 8.600 8.750 -0.150 RESID 114 (K): N 120.070 120.070 117.229 2.841 RESID 114 (K): HA 4.290 4.290 4.199 0.091 RESID 114 (K): CA 56.700 56.700 57.404 -0.704 RESID 114 (K): CB 33.650 33.650 32.828 0.822 RESID 114 (K): H 7.670 7.670 8.328 -0.658 RESID 115 (K): N 123.550 123.550 121.163 2.387 RESID 115 (K): HA 4.700 4.700 4.584 0.116 RESID 115 (K): CA 53.880 53.880 53.096 0.784 RESID 115 (K): CB 33.340 33.340 32.961 0.379 RESID 115 (K): H 8.650 8.650 7.924 0.726 RESID 116 (P): HA 4.620 4.620 4.384 0.236 RESID 116 (P): CA 63.190 63.190 63.188 0.002 RESID 116 (P): CB 33.720 33.720 31.749 1.971 RESID 117 (V): N 123.520 123.520 120.210 3.310 RESID 117 (V): HA 4.890 4.890 4.056 0.834 RESID 117 (V): CA 58.080 58.080 61.597 -3.517 RESID 117 (V): CB 34.620 34.620 32.512 2.108 RESID 117 (V): H 8.240 8.240 7.506 0.734 RESID 118 (K): N 126.560 126.560 128.911 -2.351 RESID 118 (K): HA 4.500 4.500 4.260 0.240 RESID 118 (K): CA 55.410 55.410 56.339 -0.929 RESID 118 (K): CB 33.540 33.540 33.132 0.408 RESID 118 (K): H 9.140 9.140 8.361 0.779 RESID 119 (V): N 119.320 119.320 122.275 -2.955 RESID 119 (V): HA 4.150 4.150 4.330 -0.180 RESID 119 (V): CA 62.170 62.170 60.482 1.688 RESID 119 (V): CB 33.410 33.410 33.673 -0.264 RESID 119 (V): H 7.850 7.850 8.238 -0.388 RESID 120 (E): N 122.780 122.780 124.975 -2.195 RESID 120 (E): HA 4.280 4.280 4.356 -0.076 RESID 120 (E): CA 56.130 56.130 56.021 0.109 RESID 120 (E): CB 30.150 30.150 32.452 -2.302 RESID 120 (E): H 8.250 8.250 8.293 -0.043 RESID 121 (L): N 124.100 124.100 118.979 5.121 RESID 121 (L): HA 4.220 4.220 4.414 -0.194 RESID 121 (L): CA 55.410 55.410 55.404 0.007 RESID 121 (L): CB 42.390 42.390 42.224 0.167 RESID 121 (L): H 8.150 8.150 8.651 -0.501 RESID 122 (G): CA 45.750 45.750 45.872 -0.122 RESID 123 (F): N 117.520 117.520 116.156 1.364 RESID 123 (F): HA 4.700 4.700 4.800 -0.100 RESID 123 (F): CA 57.200 57.200 56.049 1.151 RESID 123 (F): CB 42.130 42.130 40.534 1.596 RESID 123 (F): H 7.140 7.140 7.184 -0.044 RESID 124 (K): N 120.210 120.210 122.840 -2.630 RESID 124 (K): HA 4.590 4.590 4.396 0.194 RESID 124 (K): CA 54.380 54.380 54.535 -0.155 RESID 124 (K): CB 35.890 35.890 36.377 -0.487 RESID 124 (K): H 8.910 8.910 7.988 0.922 RESID 125 (V): N 120.870 120.870 121.385 -0.515 RESID 125 (V): HA 3.260 3.260 3.655 -0.395 RESID 125 (V): CA 65.800 65.800 64.733 1.067 RESID 125 (V): CB 31.390 31.390 31.848 -0.458 RESID 125 (V): H 8.280 8.280 8.386 -0.106 RESID 126 (G): N 116.260 116.260 116.798 -0.538 RESID 126 (G): CA 44.670 44.670 45.303 -0.633 RESID 126 (G): H 8.930 8.930 9.234 -0.304 RESID 127 (D): N 121.210 121.210 121.321 -0.111 RESID 127 (D): HA 4.640 4.640 4.436 0.204 RESID 127 (D): CA 55.500 55.500 55.844 -0.344 RESID 127 (D): CB 41.760 41.760 41.185 0.575 RESID 127 (D): H 7.970 7.970 7.426 0.544 RESID 128 (M): N 120.470 120.470 119.410 1.060 RESID 128 (M): HA 5.190 5.190 4.540 0.650 RESID 128 (M): CA 54.540 54.540 55.812 -1.272 RESID 128 (M): CB 33.620 33.620 34.284 -0.664 RESID 128 (M): H 8.650 8.650 8.566 0.084 RESID 129 (V): N 114.560 114.560 124.762 -10.202 RESID 129 (V): HA 5.110 5.110 4.969 0.141 RESID 129 (V): CA 58.300 58.300 58.939 -0.639 RESID 129 (V): CB 35.920 35.920 36.072 -0.152 RESID 129 (V): H 8.880 8.880 9.006 -0.126 RESID 130 (K): N 120.350 120.350 128.070 -7.720 RESID 130 (K): HA 4.740 4.740 4.947 -0.207 RESID 130 (K): CA 54.570 54.570 54.459 0.111 RESID 130 (K): CB 34.950 34.950 35.586 -0.636 RESID 130 (K): H 9.050 9.050 9.228 -0.178 RESID 131 (I): N 127.180 127.180 123.522 3.658 RESID 131 (I): HA 4.330 4.330 4.103 0.227 RESID 131 (I): CA 62.590 62.590 62.523 0.067 RESID 131 (I): CB 37.370 37.370 39.251 -1.881 RESID 131 (I): H 8.980 8.980 9.224 -0.244 RESID 132 (I): N 120.530 120.530 116.114 4.416 RESID 132 (I): HA 4.770 4.770 4.732 0.038 RESID 132 (I): CA 60.670 60.670 60.774 -0.104 RESID 132 (I): CB 39.030 39.030 40.704 -1.674 RESID 132 (I): H 8.670 8.670 8.456 0.214 RESID 133 (S): N 112.190 112.190 115.264 -3.074 RESID 133 (S): HA 4.910 4.910 4.871 0.039 RESID 133 (S): CA 56.580 56.580 57.248 -0.668 RESID 133 (S): CB 64.760 64.760 66.337 -1.577 RESID 133 (S): H 7.250 7.250 7.628 -0.378 RESID 134 (G): N 111.110 111.110 112.472 -1.362 RESID 134 (G): CA 44.850 44.850 44.843 0.007 RESID 134 (G): H 9.220 9.220 8.518 0.702 RESID 135 (P): HA 3.380 3.380 4.418 -1.038 RESID 135 (P): CA 65.420 65.420 64.526 0.894 RESID 135 (P): CB 31.410 31.410 31.958 -0.548 RESID 136 (F): N 111.160 111.160 115.690 -4.530 RESID 136 (F): HA 4.000 4.000 4.775 -0.775 RESID 136 (F): CA 58.190 58.190 57.159 1.031 RESID 136 (F): CB 38.040 38.040 38.840 -0.800 RESID 136 (F): H 8.850 8.850 8.078 0.772 RESID 137 (E): N 120.490 120.490 121.334 -0.844 RESID 137 (E): HA 3.360 3.360 4.046 -0.686 RESID 137 (E): CA 58.850 58.850 58.556 0.293 RESID 137 (E): CB 30.110 30.110 29.763 0.347 RESID 137 (E): H 7.020 7.020 7.433 -0.413 RESID 138 (D): N 120.360 120.360 117.508 2.852 RESID 138 (D): HA 2.960 2.960 4.192 -1.232 RESID 138 (D): CA 58.280 58.280 55.705 2.575 RESID 138 (D): CB 40.260 40.260 38.517 1.743 RESID 138 (D): H 9.180 9.180 8.625 0.555 RESID 139 (F): N 120.410 120.410 120.363 0.047 RESID 139 (F): HA 4.500 4.500 4.735 -0.235 RESID 139 (F): CA 59.230 59.230 56.529 2.701 RESID 139 (F): CB 39.830 39.830 42.297 -2.467 RESID 139 (F): H 8.550 8.550 7.698 0.852 RESID 140 (A): N 121.810 121.810 128.360 -6.550 RESID 140 (A): HA 5.450 5.450 4.489 0.961 RESID 140 (A): CA 50.380 50.380 51.627 -1.247 RESID 140 (A): CB 21.920 21.920 20.057 1.863 RESID 140 (A): H 8.300 8.300 8.714 -0.414 RESID 141 (G): N 105.320 105.320 109.371 -4.051 RESID 141 (G): CA 45.850 45.850 44.408 1.442 RESID 141 (G): H 8.760 8.760 9.018 -0.258 RESID 142 (V): N 117.750 117.750 119.680 -1.930 RESID 142 (V): HA 4.950 4.950 4.655 0.295 RESID 142 (V): CA 59.900 59.900 60.041 -0.141 RESID 142 (V): CB 35.140 35.140 34.661 0.479 RESID 142 (V): H 7.710 7.710 7.967 -0.257 RESID 143 (I): N 125.750 125.750 128.173 -2.423 RESID 143 (I): HA 3.830 3.830 4.055 -0.225 RESID 143 (I): CA 63.850 63.850 63.044 0.806 RESID 143 (I): CB 38.010 38.010 36.946 1.064 RESID 143 (I): H 8.950 8.950 9.010 -0.060 RESID 144 (K): N 129.890 129.890 129.812 0.078 RESID 144 (K): HA 4.550 4.550 4.313 0.237 RESID 144 (K): CA 55.470 55.470 57.132 -1.662 RESID 144 (K): CB 33.700 33.700 33.729 -0.029 RESID 144 (K): H 9.460 9.460 8.856 0.604 RESID 145 (E): N 116.400 116.400 117.407 -1.007 RESID 145 (E): HA 4.510 4.510 4.614 -0.104 RESID 145 (E): CA 55.370 55.370 55.245 0.125 RESID 145 (E): CB 34.530 34.530 34.085 0.445 RESID 145 (E): H 7.690 7.690 7.748 -0.058 RESID 146 (I): N 121.680 121.680 117.388 4.292 RESID 146 (I): HA 4.390 4.390 4.702 -0.312 RESID 146 (I): CA 61.130 61.130 59.467 1.663 RESID 146 (I): CB 41.670 41.670 41.098 0.572 RESID 146 (I): H 8.600 8.600 8.528 0.072 RESID 147 (D): N 126.170 126.170 127.972 -1.802 RESID 147 (D): HA 5.280 5.280 5.117 0.163 RESID 147 (D): CA 50.150 50.150 51.471 -1.321 RESID 147 (D): CB 42.160 42.160 42.886 -0.726 RESID 147 (D): H 8.750 8.750 8.736 0.014 RESID 148 (P): HA 4.280 4.280 4.471 -0.191 RESID 148 (P): CA 64.430 64.430 62.790 1.640 RESID 148 (P): CB 32.390 32.390 32.440 -0.050 RESID 149 (E): N 118.410 118.410 116.051 2.359 RESID 149 (E): HA 4.200 4.200 4.033 0.167 RESID 149 (E): CA 59.100 59.100 58.565 0.535 RESID 149 (E): CB 29.750 29.750 28.381 1.369 RESID 149 (E): H 8.040 8.040 8.895 -0.855 RESID 150 (R): N 116.020 116.020 118.155 -2.135 RESID 150 (R): HA 4.290 4.290 4.536 -0.246 RESID 150 (R): CA 56.190 56.190 55.472 0.717 RESID 150 (R): CB 30.960 30.960 31.697 -0.737 RESID 150 (R): H 7.280 7.280 7.568 -0.288 RESID 151 (Q): N 114.990 114.990 114.982 0.008 RESID 151 (Q): HA 3.590 3.590 3.895 -0.305 RESID 151 (Q): CA 57.040 57.040 56.691 0.349 RESID 151 (Q): CB 26.010 26.010 26.344 -0.334 RESID 151 (Q): H 7.890 7.890 8.209 -0.319 RESID 152 (E): N 113.990 113.990 117.409 -3.419 RESID 152 (E): HA 5.040 5.040 4.860 0.180 RESID 152 (E): CA 53.950 53.950 54.861 -0.911 RESID 152 (E): CB 35.060 35.060 34.068 0.992 RESID 152 (E): H 7.340 7.340 7.660 -0.320 RESID 153 (L): N 121.100 121.100 122.984 -1.884 RESID 153 (L): HA 4.830 4.830 4.879 -0.049 RESID 153 (L): CA 52.880 52.880 53.905 -1.025 RESID 153 (L): CB 45.660 45.660 44.319 1.341 RESID 153 (L): H 9.300 9.300 8.177 1.123 RESID 154 (K): N 121.320 121.320 124.558 -3.238 RESID 154 (K): HA 4.940 4.940 4.826 0.114 RESID 154 (K): CA 55.500 55.500 56.566 -1.066 RESID 154 (K): CB 34.010 34.010 33.525 0.485 RESID 154 (K): H 8.460 8.460 8.685 -0.225 RESID 155 (V): N 127.860 127.860 123.034 4.826 RESID 155 (V): HA 4.550 4.550 4.795 -0.245 RESID 155 (V): CA 59.870 59.870 60.616 -0.746 RESID 155 (V): CB 34.630 34.630 35.891 -1.261 RESID 155 (V): H 9.180 9.180 8.463 0.717 RESID 156 (N): N 125.400 125.400 122.502 2.898 RESID 156 (N): HA 5.160 5.160 4.998 0.162 RESID 156 (N): CA 51.840 51.840 51.901 -0.061 RESID 156 (N): CB 39.030 39.030 39.444 -0.414 RESID 156 (N): H 8.780 8.780 8.788 -0.008 RESID 157 (V): N 124.660 124.660 126.940 -2.280 RESID 157 (V): HA 4.550 4.550 4.118 0.432 RESID 157 (V): CA 60.210 60.210 61.472 -1.262 RESID 157 (V): CB 34.310 34.310 33.923 0.387 RESID 157 (V): H 8.640 8.640 8.941 -0.301 RESID 158 (T): N 122.050 122.050 122.904 -0.854 RESID 158 (T): HA 4.910 4.910 4.795 0.115 RESID 158 (T): CA 62.610 62.610 63.086 -0.476 RESID 158 (T): CB 68.790 68.790 67.859 0.931 RESID 158 (T): H 8.940 8.940 8.811 0.129 RESID 159 (I): N 126.810 126.810 125.832 0.978 RESID 159 (I): HA 4.400 4.400 4.269 0.131 RESID 159 (I): CA 60.610 60.610 60.355 0.255 RESID 159 (I): CB 40.440 40.440 39.593 0.848 RESID 159 (I): H 8.650 8.650 8.372 0.278 RESID 160 (F): N 124.300 124.300 122.337 1.963 RESID 160 (F): HA 4.510 4.510 4.278 0.232 RESID 160 (F): CA 57.650 57.650 58.092 -0.442 RESID 160 (F): CB 37.160 37.160 36.143 1.017 RESID 160 (F): H 8.820 8.820 8.934 -0.114 RESID 161 (G): N 103.930 103.930 104.242 -0.312 RESID 161 (G): CA 45.840 45.840 45.667 0.173 RESID 161 (G): H 8.770 8.770 8.839 -0.069 RESID 162 (R): N 120.370 120.370 119.711 0.659 RESID 162 (R): HA 4.800 4.800 4.662 0.138 RESID 162 (R): CA 54.440 54.440 54.509 -0.069 RESID 162 (R): CB 33.230 33.230 33.244 -0.014 RESID 162 (R): H 8.130 8.130 7.885 0.245 RESID 163 (E): N 124.060 124.060 122.175 1.885 RESID 163 (E): HA 4.630 4.630 4.932 -0.302 RESID 163 (E): CA 57.060 57.060 56.104 0.956 RESID 163 (E): CB 30.500 30.500 31.290 -0.790 RESID 163 (E): H 8.570 8.570 8.532 0.038 RESID 164 (T): N 124.450 124.450 119.098 5.352 RESID 164 (T): HA 4.760 4.760 4.665 0.095 RESID 164 (T): CA 59.940 59.940 59.835 0.105 RESID 164 (T): CB 72.470 72.470 70.408 2.062 RESID 164 (T): H 9.240 9.240 8.708 0.532 RESID 165 (P): HA 4.990 4.990 4.817 0.173 RESID 165 (P): CA 61.870 61.870 62.261 -0.391 RESID 165 (P): CB 32.190 32.190 32.391 -0.201 RESID 166 (V): N 123.880 123.880 121.891 1.989 RESID 166 (V): HA 3.980 3.980 4.358 -0.378 RESID 166 (V): CA 61.220 61.220 58.731 2.489 RESID 166 (V): CB 34.640 34.640 35.684 -1.044 RESID 166 (V): H 9.080 9.080 9.102 -0.022 RESID 167 (V): N 126.090 126.090 127.323 -1.233 RESID 167 (V): HA 4.800 4.800 4.043 0.757 RESID 167 (V): CA 62.160 62.160 62.484 -0.324 RESID 167 (V): CB 31.990 31.990 31.672 0.319 RESID 167 (V): H 8.090 8.090 8.394 -0.304 RESID 168 (L): N 129.390 129.390 125.718 3.672 RESID 168 (L): HA 4.820 4.820 4.653 0.167 RESID 168 (L): CA 53.320 53.320 52.496 0.824 RESID 168 (L): CB 45.750 45.750 46.286 -0.536 RESID 168 (L): H 8.910 8.910 8.138 0.772 RESID 169 (H): N 122.080 122.080 118.164 3.916 RESID 169 (H): HA 4.960 4.960 4.690 0.270 RESID 169 (H): CA 57.680 57.680 56.807 0.873 RESID 169 (H): CB 32.810 32.810 30.195 2.615 RESID 169 (H): H 9.530 9.530 8.584 0.946 RESID 170 (V): N 120.580 120.580 125.311 -4.731 RESID 170 (V): HA 3.640 3.640 3.682 -0.042 RESID 170 (V): CA 65.250 65.250 65.698 -0.448 RESID 170 (V): CB 31.630 31.630 32.105 -0.475 RESID 170 (V): H 7.340 7.340 8.026 -0.686 RESID 171 (S): N 115.320 115.320 112.528 2.792 RESID 171 (S): HA 4.460 4.460 4.362 0.098 RESID 171 (S): CA 60.240 60.240 60.653 -0.412 RESID 171 (S): CB 64.180 64.180 62.589 1.591 RESID 171 (S): H 8.680 8.680 8.673 0.007 RESID 172 (E): N 119.030 119.030 119.828 -0.798 RESID 172 (E): HA 4.300 4.300 4.523 -0.223 RESID 172 (E): CA 57.180 57.180 56.703 0.477 RESID 172 (E): CB 31.500 31.500 31.231 0.269 RESID 172 (E): H 8.290 8.290 8.088 0.202 RESID 173 (V): N 108.830 108.830 111.997 -3.167 RESID 173 (V): HA 5.510 5.510 4.848 0.662 RESID 173 (V): CA 58.440 58.440 58.842 -0.402 RESID 173 (V): CB 36.250 36.250 35.413 0.837 RESID 173 (V): H 7.240 7.240 7.379 -0.139 RESID 174 (E): N 118.050 118.050 120.248 -2.198 RESID 174 (E): HA 4.810 4.810 4.676 0.134 RESID 174 (E): CA 54.810 54.810 53.769 1.041 RESID 174 (E): CB 34.430 34.430 33.881 0.549 RESID 174 (E): H 8.900 8.900 9.090 -0.190 RESID 175 (K): N 124.160 124.160 124.622 -0.462 RESID 175 (K): HA 4.460 4.460 4.474 -0.014 RESID 175 (K): CA 58.020 58.020 56.033 1.986 RESID 175 (K): CB 33.560 33.560 31.756 1.804 RESID 175 (K): H 8.960 8.960 8.755 0.205 RESID 176 (I): N 124.620 124.620 117.446 7.174 RESID 176 (I): HA 4.220 4.220 3.577 0.643 RESID 176 (I): CA 61.780 61.780 64.090 -2.310 RESID 176 (I): CB 39.030 39.030 37.088 1.942 RESID 176 (I): H 8.140 8.140 7.899 0.241 N HA C CA CB H RESID 5 (K): ----- -0.158 ----- 0.288 0.790 ----- RESID 6 (K): 1.467 -0.008 ----- -0.130 0.098 0.279 RESID 7 (W): 1.374 0.037 ----- 0.845 0.193 -0.016 RESID 8 (Y): -0.796 -0.233 ----- 1.056 -0.325 -0.068 RESID 9 (I): -1.321 -0.329 ----- 1.258 -0.064 0.481 RESID 10 (V): 1.696 -0.419 ----- 0.675 -1.231 0.711 RESID 11 (L): -3.043 0.065 ----- -0.487 1.539 -0.893 RESID 12 (T): 0.331 0.067 ----- -0.779 -0.094 0.406 RESID 13 (M): -0.962 -0.436 ----- 0.311 -1.339 -0.565 RESID 14 (S): ----- 0.024 ----- -0.259 -0.243 ----- RESID 15 (G): 3.605 ----- ----- 0.193 ----- 0.595 RESID 16 (Y): -0.416 -0.126 ----- -0.043 -1.073 -0.328 RESID 17 (E): 1.278 -0.302 ----- 1.726 -0.207 1.777 RESID 18 (E): -1.653 -0.265 ----- 1.272 -0.661 0.213 RESID 19 (K): 0.713 0.131 ----- -0.789 -0.392 0.149 RESID 20 (V): 0.518 -0.096 ----- 1.283 0.164 -0.305 RESID 21 (K): -0.970 -0.076 ----- 0.420 1.280 -0.677 RESID 22 (E): -1.589 0.150 ----- -0.502 0.361 0.303 RESID 23 (N): -1.267 -0.003 ----- -0.085 0.826 0.291 RESID 24 (I): 0.149 0.044 ----- 1.119 0.407 0.193 RESID 25 (E): -0.812 -0.011 ----- 0.813 -0.085 0.220 RESID 26 (K): -1.153 0.026 ----- 0.230 -0.142 0.528 RESID 27 (K): 2.103 0.089 ----- 0.057 0.395 -0.508 RESID 28 (V): 4.220 -0.160 ----- 1.364 -0.369 0.854 RESID 29 (E): -1.648 0.036 ----- -0.454 0.509 0.114 RESID 30 (A): -1.909 0.073 ----- -0.352 0.861 0.260 RESID 31 (T): -0.809 0.145 ----- 1.003 1.856 0.421 RESID 32 (G): ----- ----- ----- 0.277 ----- ----- RESID 33 (I): -1.378 0.183 ----- 0.941 1.309 0.021 RESID 34 (K): 0.233 0.078 ----- -1.026 0.703 0.242 RESID 35 (N): ----- -0.177 ----- 0.347 -0.324 ----- RESID 36 (L): -1.664 -0.091 ----- 0.163 0.854 0.359 RESID 37 (V): -0.685 0.344 ----- -0.231 1.276 0.307 RESID 38 (G): 2.005 ----- ----- 0.283 ----- 0.377 RESID 39 (R): 5.938 -0.379 ----- 1.808 0.293 0.710 RESID 40 (I): -4.721 0.959 ----- -0.009 1.367 -0.561 RESID 41 (V): 0.878 -0.008 ----- 0.906 -0.112 0.328 RESID 42 (I): 4.520 -0.012 ----- -0.334 -0.478 0.222 RESID 43 (P): ----- 0.129 ----- -1.700 -0.289 ----- RESID 44 (I): 3.567 0.627 ----- -3.401 3.430 0.594 RESID 45 (R): 1.942 0.304 ----- -0.587 1.589 0.893 RESID 52 (S): ----- 0.179 ----- -1.665 0.026 ----- RESID 53 (E): 1.911 0.048 ----- -0.893 0.813 -0.346 RESID 54 (K): 7.369 0.335 ----- 0.153 1.788 0.595 RESID 55 (L): 3.617 -0.168 ----- 1.025 0.856 -0.526 RESID 56 (F): -0.174 -0.077 ----- -0.379 -0.770 1.236 RESID 57 (P): ----- -0.260 ----- 1.219 -0.688 ----- RESID 58 (G): 4.080 ----- ----- -0.416 ----- 2.082 RESID 59 (Y): -1.936 0.157 ----- -2.614 -1.345 0.074 RESID 60 (V): 0.435 -0.486 ----- 2.356 -1.543 0.554 RESID 61 (F): 2.233 -0.521 ----- 2.324 -1.930 -0.096 RESID 62 (V): 1.300 0.510 ----- 0.750 -0.560 0.180 RESID 63 (E): 6.211 -0.737 ----- -0.321 -0.956 0.231 RESID 64 (M): -0.201 0.286 ----- 1.293 -1.319 1.230 RESID 65 (I): 4.279 -0.341 ----- 0.162 -0.720 -0.166 RESID 66 (M): -3.551 0.440 ----- -3.241 -3.611 -0.618 RESID 67 (N): 2.367 -0.090 ----- -2.156 -1.727 -0.701 RESID 68 (D): ----- -0.128 ----- 1.129 0.088 ----- RESID 69 (E): 0.285 -0.133 ----- 0.878 0.323 -0.705 RESID 70 (A): 0.762 -0.215 ----- 0.534 2.168 0.604 RESID 71 (Y): -2.173 -0.097 ----- -0.302 0.253 0.367 RESID 72 (N): -0.708 -0.019 ----- 0.517 0.619 0.130 RESID 73 (F): 0.495 -0.239 ----- 0.921 -0.231 0.534 RESID 74 (V): -1.090 0.283 ----- -0.104 1.039 -0.546 RESID 75 (R): -4.246 -0.127 ----- -0.398 -0.180 0.683 RESID 76 (S): -2.657 0.061 ----- -0.240 0.815 -0.252 RESID 77 (V): 3.944 0.173 ----- -0.252 0.273 -0.342 RESID 78 (P): ----- -0.296 ----- 1.009 -0.544 ----- RESID 79 (Y): -3.571 -0.168 ----- 1.243 -1.085 -0.268 RESID 80 (V): 2.281 -0.223 ----- 2.171 -0.594 0.403 RESID 81 (M): 1.151 0.161 ----- -1.191 0.229 0.865 RESID 82 (G): -0.790 ----- ----- -0.711 ----- -0.332 RESID 83 (F): 0.540 0.482 ----- 0.895 0.943 1.394 RESID 84 (V): 1.140 -0.131 ----- 3.753 0.740 0.636 RESID 85 (S): 3.349 0.458 ----- 1.328 2.354 0.423 RESID 86 (S): -2.057 0.698 ----- -2.521 0.632 -0.365 RESID 88 (G): ----- ----- ----- 0.564 ----- ----- RESID 89 (Q): -2.235 1.251 ----- -3.542 2.002 -0.551 RESID 90 (P): ----- -0.002 ----- 0.338 -0.667 ----- RESID 91 (V): -2.057 -0.463 ----- 3.061 0.107 0.161 RESID 92 (P): ----- 0.351 ----- -0.520 -0.350 ----- RESID 93 (V): 1.917 -0.176 ----- 1.164 0.451 -0.021 RESID 94 (K): -0.001 ----- ----- 0.440 0.071 0.340 RESID 96 (R): ----- 0.087 ----- -0.311 0.186 ----- RESID 97 (E): -3.780 -0.075 ----- 0.322 0.280 -0.914 RESID 98 (M): -5.812 0.410 ----- -4.876 -2.152 -0.526 RESID 99 (R): -0.890 -0.364 ----- 0.457 0.459 -1.259 RESID 100 (P): ----- -0.446 ----- 0.182 -0.644 ----- RESID 101 (I): -4.833 -0.543 ----- 0.108 -1.832 -1.471 RESID 102 (L): -1.988 -0.097 ----- -0.683 0.220 -0.685 RESID 103 (R): -1.785 0.004 ----- 0.974 0.018 0.375 RESID 104 (L): 3.550 -0.006 ----- 0.990 0.283 1.098 RESID 105 (A): -0.709 0.224 ----- -0.148 0.548 -0.136 RESID 106 (G): -0.496 ----- ----- -0.140 ----- 0.071 RESID 107 (L): -1.048 0.026 ----- -0.273 0.132 0.014 RESID 108 (E): 0.271 -0.112 ----- 0.312 1.529 -0.810 RESID 109 (E): -0.768 ----- ----- ----- ----- -0.133 RESID 110 (Y): -6.818 -0.041 ----- -0.303 0.570 -0.234 RESID 111 (E): 0.818 0.115 ----- -0.987 1.075 -0.260 RESID 112 (E): 7.416 -0.108 ----- 0.699 -1.030 0.331 RESID 113 (K): 4.884 0.503 ----- -2.064 2.618 -0.150 RESID 114 (K): 2.841 0.091 ----- -0.704 0.822 -0.658 RESID 115 (K): 2.387 0.116 ----- 0.784 0.379 0.726 RESID 116 (P): ----- 0.236 ----- 0.002 1.971 ----- RESID 117 (V): 3.310 0.834 ----- -3.517 2.108 0.734 RESID 118 (K): -2.351 0.240 ----- -0.929 0.408 0.779 RESID 119 (V): -2.955 -0.180 ----- 1.688 -0.264 -0.388 RESID 120 (E): -2.195 -0.076 ----- 0.109 -2.302 -0.043 RESID 121 (L): 5.121 -0.194 ----- 0.007 0.167 -0.501 RESID 122 (G): ----- ----- ----- -0.122 ----- ----- RESID 123 (F): 1.364 -0.100 ----- 1.151 1.596 -0.044 RESID 124 (K): -2.630 0.194 ----- -0.155 -0.487 0.922 RESID 125 (V): -0.515 -0.395 ----- 1.067 -0.458 -0.106 RESID 126 (G): -0.538 ----- ----- -0.633 ----- -0.304 RESID 127 (D): -0.111 0.204 ----- -0.344 0.575 0.544 RESID 128 (M): 1.060 0.650 ----- -1.272 -0.664 0.084 RESID 129 (V): -10.202 0.141 ----- -0.639 -0.152 -0.126 RESID 130 (K): -7.720 -0.207 ----- 0.111 -0.636 -0.178 RESID 131 (I): 3.658 0.227 ----- 0.067 -1.881 -0.244 RESID 132 (I): 4.416 0.038 ----- -0.104 -1.674 0.214 RESID 133 (S): -3.074 0.039 ----- -0.668 -1.577 -0.378 RESID 134 (G): -1.362 ----- ----- 0.007 ----- 0.702 RESID 135 (P): ----- -1.038 ----- 0.894 -0.548 ----- RESID 136 (F): -4.530 -0.775 ----- 1.031 -0.800 0.772 RESID 137 (E): -0.844 -0.686 ----- 0.293 0.347 -0.413 RESID 138 (D): 2.852 -1.232 ----- 2.575 1.743 0.555 RESID 139 (F): 0.047 -0.235 ----- 2.701 -2.467 0.852 RESID 140 (A): -6.550 0.961 ----- -1.247 1.863 -0.414 RESID 141 (G): -4.051 ----- ----- 1.442 ----- -0.258 RESID 142 (V): -1.930 0.295 ----- -0.141 0.479 -0.257 RESID 143 (I): -2.423 -0.225 ----- 0.806 1.064 -0.060 RESID 144 (K): 0.078 0.237 ----- -1.662 -0.029 0.604 RESID 145 (E): -1.007 -0.104 ----- 0.125 0.445 -0.058 RESID 146 (I): 4.292 -0.312 ----- 1.663 0.572 0.072 RESID 147 (D): -1.802 0.163 ----- -1.321 -0.726 0.014 RESID 148 (P): ----- -0.191 ----- 1.640 -0.050 ----- RESID 149 (E): 2.359 0.167 ----- 0.535 1.369 -0.855 RESID 150 (R): -2.135 -0.246 ----- 0.717 -0.737 -0.288 RESID 151 (Q): 0.008 -0.305 ----- 0.349 -0.334 -0.319 RESID 152 (E): -3.419 0.180 ----- -0.911 0.992 -0.320 RESID 153 (L): -1.884 -0.049 ----- -1.025 1.341 1.123 RESID 154 (K): -3.238 0.114 ----- -1.066 0.485 -0.225 RESID 155 (V): 4.826 -0.245 ----- -0.746 -1.261 0.717 RESID 156 (N): 2.898 0.162 ----- -0.061 -0.414 -0.008 RESID 157 (V): -2.280 0.432 ----- -1.262 0.387 -0.301 RESID 158 (T): -0.854 0.115 ----- -0.476 0.931 0.129 RESID 159 (I): 0.978 0.131 ----- 0.255 0.848 0.278 RESID 160 (F): 1.963 0.232 ----- -0.442 1.017 -0.114 RESID 161 (G): -0.312 ----- ----- 0.173 ----- -0.069 RESID 162 (R): 0.659 0.138 ----- -0.069 -0.014 0.245 RESID 163 (E): 1.885 -0.302 ----- 0.956 -0.790 0.038 RESID 164 (T): 5.352 0.095 ----- 0.105 2.062 0.532 RESID 165 (P): ----- 0.173 ----- -0.391 -0.201 ----- RESID 166 (V): 1.989 -0.378 ----- 2.489 -1.044 -0.022 RESID 167 (V): -1.233 0.757 ----- -0.324 0.319 -0.304 RESID 168 (L): 3.672 0.167 ----- 0.824 -0.536 0.772 RESID 169 (H): 3.916 0.270 ----- 0.873 2.615 0.946 RESID 170 (V): -4.731 -0.042 ----- -0.448 -0.475 -0.686 RESID 171 (S): 2.792 0.098 ----- -0.412 1.591 0.007 RESID 172 (E): -0.798 -0.223 ----- 0.477 0.269 0.202 RESID 173 (V): -3.167 0.662 ----- -0.402 0.837 -0.139 RESID 174 (E): -2.198 0.134 ----- 1.041 0.549 -0.190 RESID 175 (K): -0.462 -0.014 ----- 1.986 1.804 0.205 RESID 176 (I): 7.174 0.643 ----- -2.310 1.942 0.241 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 145 Average Difference: -0.058 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 174 Average Difference: -0.022 +/- 0.375 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: 1.242 ppm Count: 164 Average Difference: -0.086 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 152 Average Difference: -0.174 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 145 Average Difference: -0.102 +/- 0.561 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.192 0.108 RESID 2 (A): CA 52.580 52.580 53.796 -1.216 RESID 2 (A): CB 19.520 19.520 18.855 0.665 RESID 5 (K): HA 4.020 4.020 4.603 -0.583 RESID 5 (K): CA 57.010 57.010 55.096 1.913 RESID 5 (K): CB 34.070 34.070 34.965 -0.895 RESID 6 (K): N 121.780 121.780 119.346 2.434 RESID 6 (K): HA 4.610 4.610 4.691 -0.081 RESID 6 (K): CA 54.380 54.380 53.690 0.690 RESID 6 (K): CB 36.280 36.280 35.827 0.453 RESID 6 (K): H 8.200 8.200 8.123 0.077 RESID 7 (W): N 119.830 119.830 118.918 0.912 RESID 7 (W): HA 5.050 5.050 5.097 -0.047 RESID 7 (W): CA 57.360 57.360 56.542 0.818 RESID 7 (W): CB 31.110 31.110 30.840 0.270 RESID 7 (W): H 8.560 8.560 8.512 0.048 RESID 8 (Y): N 119.950 119.950 120.707 -0.757 RESID 8 (Y): HA 4.730 4.730 4.897 -0.167 RESID 8 (Y): CA 57.200 57.200 56.074 1.127 RESID 8 (Y): CB 42.050 42.050 42.342 -0.292 RESID 8 (Y): H 9.240 9.240 9.360 -0.120 RESID 9 (I): N 119.610 119.610 121.534 -1.924 RESID 9 (I): HA 4.100 4.100 4.459 -0.359 RESID 9 (I): CA 61.320 61.320 60.298 1.022 RESID 9 (I): CB 38.620 38.620 38.070 0.550 RESID 9 (I): H 9.270 9.270 8.738 0.532 RESID 10 (V): N 128.380 128.380 127.201 1.179 RESID 10 (V): HA 3.800 3.800 4.691 -0.891 RESID 10 (V): CA 61.420 61.420 61.484 -0.065 RESID 10 (V): CB 32.900 32.900 32.959 -0.059 RESID 10 (V): H 9.000 9.000 8.842 0.158 RESID 11 (L): N 125.330 125.330 126.699 -1.369 RESID 11 (L): HA 5.080 5.080 5.015 0.065 RESID 11 (L): CA 53.040 53.040 54.068 -1.028 RESID 11 (L): CB 44.240 44.240 41.858 2.382 RESID 11 (L): H 8.190 8.190 9.253 -1.063 RESID 12 (T): N 116.620 116.620 115.072 1.548 RESID 12 (T): HA 4.750 4.750 4.765 -0.015 RESID 12 (T): CA 59.740 59.740 60.753 -1.013 RESID 12 (T): CB 70.740 70.740 71.627 -0.887 RESID 12 (T): H 9.150 9.150 8.712 0.438 RESID 13 (M): N 120.640 120.640 121.771 -1.131 RESID 13 (M): HA 4.380 4.380 4.872 -0.492 RESID 13 (M): CA 55.650 55.650 55.064 0.586 RESID 13 (M): CB 33.480 33.480 34.371 -0.891 RESID 13 (M): H 8.280 8.280 8.886 -0.606 RESID 14 (S): HA 4.240 4.240 4.229 0.011 RESID 14 (S): CA 60.050 60.050 60.573 -0.523 RESID 14 (S): CB 62.840 62.840 63.119 -0.279 RESID 15 (G): N 116.580 116.580 112.893 3.687 RESID 15 (G): CA 45.310 45.310 45.157 0.153 RESID 15 (G): H 9.150 9.150 8.551 0.599 RESID 16 (Y): N 119.700 119.700 119.650 0.050 RESID 16 (Y): HA 4.450 4.450 4.601 -0.151 RESID 16 (Y): CA 58.600 58.600 58.439 0.161 RESID 16 (Y): CB 38.030 38.030 39.395 -1.365 RESID 16 (Y): H 8.000 8.000 8.310 -0.310 RESID 17 (E): N 123.180 123.180 121.270 1.910 RESID 17 (E): HA 3.600 3.600 3.911 -0.311 RESID 17 (E): CA 62.540 62.540 61.105 1.435 RESID 17 (E): CB 28.630 28.630 28.968 -0.339 RESID 17 (E): H 10.430 10.430 8.258 2.172 RESID 18 (E): N 116.360 116.360 118.082 -1.722 RESID 18 (E): HA 3.810 3.810 4.130 -0.320 RESID 18 (E): CA 60.820 60.820 59.226 1.594 RESID 18 (E): CB 28.410 28.410 29.138 -0.728 RESID 18 (E): H 9.090 9.090 8.716 0.374 RESID 19 (K): N 119.760 119.760 120.219 -0.459 RESID 19 (K): HA 4.170 4.170 4.093 0.077 RESID 19 (K): CA 58.390 58.390 59.182 -0.792 RESID 19 (K): CB 31.870 31.870 32.586 -0.716 RESID 19 (K): H 7.460 7.460 8.211 -0.751 RESID 20 (V): N 121.290 121.290 121.718 -0.428 RESID 20 (V): HA 3.680 3.680 3.782 -0.102 RESID 20 (V): CA 68.080 68.080 66.389 1.691 RESID 20 (V): CB 31.380 31.380 31.852 -0.472 RESID 20 (V): H 8.310 8.310 8.316 -0.006 RESID 21 (K): N 119.620 119.620 119.060 0.560 RESID 21 (K): HA 3.860 3.860 3.970 -0.110 RESID 21 (K): CA 60.830 60.830 60.050 0.781 RESID 21 (K): CB 33.590 33.590 32.222 1.368 RESID 21 (K): H 7.860 7.860 7.882 -0.022 RESID 22 (E): N 116.940 116.940 119.103 -2.163 RESID 22 (E): HA 4.200 4.200 4.026 0.174 RESID 22 (E): CA 59.100 59.100 59.446 -0.346 RESID 22 (E): CB 30.000 30.000 29.499 0.501 RESID 22 (E): H 8.160 8.160 7.759 0.401 RESID 23 (N): N 117.540 117.540 119.039 -1.499 RESID 23 (N): HA 4.530 4.530 4.548 -0.018 RESID 23 (N): CA 56.150 56.150 56.910 -0.760 RESID 23 (N): CB 39.050 39.050 38.593 0.457 RESID 23 (N): H 8.540 8.540 8.665 -0.125 RESID 24 (I): N 121.520 121.520 121.426 0.094 RESID 24 (I): HA 3.660 3.660 3.595 0.065 RESID 24 (I): CA 67.060 67.060 65.979 1.081 RESID 24 (I): CB 38.130 38.130 37.675 0.455 RESID 24 (I): H 8.800 8.800 8.131 0.669 RESID 25 (E): N 118.660 118.660 119.439 -0.779 RESID 25 (E): HA 3.890 3.890 3.835 0.055 RESID 25 (E): CA 60.510 60.510 59.683 0.827 RESID 25 (E): CB 29.360 29.360 29.298 0.062 RESID 25 (E): H 8.290 8.290 7.905 0.385 RESID 26 (K): N 118.220 118.220 119.227 -1.007 RESID 26 (K): HA 4.200 4.200 4.169 0.031 RESID 26 (K): CA 59.100 59.100 58.678 0.422 RESID 26 (K): CB 32.570 32.570 32.679 -0.109 RESID 26 (K): H 8.650 8.650 7.732 0.918 RESID 27 (K): N 121.810 121.810 120.442 1.368 RESID 27 (K): HA 4.260 4.260 4.091 0.169 RESID 27 (K): CA 59.520 59.520 58.727 0.793 RESID 27 (K): CB 32.950 32.950 31.914 1.036 RESID 27 (K): H 8.000 8.000 8.276 -0.276 RESID 28 (V): N 122.370 122.370 117.368 5.002 RESID 28 (V): HA 3.660 3.660 3.945 -0.285 RESID 28 (V): CA 67.060 67.060 65.430 1.630 RESID 28 (V): CB 31.940 31.940 32.122 -0.182 RESID 28 (V): H 8.710 8.710 7.797 0.913 RESID 29 (E): N 118.960 118.960 121.542 -2.582 RESID 29 (E): HA 4.050 4.050 4.068 -0.018 RESID 29 (E): CA 59.150 59.150 59.421 -0.271 RESID 29 (E): CB 29.850 29.850 29.594 0.256 RESID 29 (E): H 7.640 7.640 7.441 0.199 RESID 30 (A): N 119.820 119.820 120.594 -0.774 RESID 30 (A): HA 4.260 4.260 4.200 0.060 RESID 30 (A): CA 54.570 54.570 54.558 0.012 RESID 30 (A): CB 19.290 19.290 18.895 0.395 RESID 30 (A): H 8.250 8.250 8.047 0.203 RESID 31 (T): N 106.190 106.190 109.395 -3.205 RESID 31 (T): HA 4.400 4.400 4.327 0.074 RESID 31 (T): CA 62.780 62.780 62.517 0.263 RESID 31 (T): CB 71.500 71.500 69.997 1.503 RESID 31 (T): H 7.970 7.970 7.655 0.315 RESID 32 (G): CA 46.330 46.330 45.663 0.667 RESID 33 (I): N 119.090 119.090 121.151 -2.061 RESID 33 (I): HA 4.230 4.230 4.083 0.147 RESID 33 (I): CA 61.220 61.220 60.267 0.953 RESID 33 (I): CB 37.120 37.120 36.024 1.096 RESID 33 (I): H 7.490 7.490 7.545 -0.055 RESID 34 (K): N 123.550 123.550 123.810 -0.260 RESID 34 (K): HA 4.270 4.270 4.213 0.057 RESID 34 (K): CA 57.300 57.300 58.643 -1.343 RESID 34 (K): CB 33.170 33.170 32.750 0.420 RESID 34 (K): H 7.880 7.880 7.733 0.147 RESID 35 (N): HA 4.540 4.540 4.604 -0.064 RESID 35 (N): CA 54.190 54.190 54.229 -0.039 RESID 35 (N): CB 37.990 37.990 38.392 -0.402 RESID 36 (L): N 117.980 117.980 120.144 -2.164 RESID 36 (L): HA 4.370 4.370 4.393 -0.023 RESID 36 (L): CA 56.410 56.410 56.309 0.102 RESID 36 (L): CB 43.880 43.880 44.135 -0.255 RESID 36 (L): H 7.640 7.640 7.300 0.340 RESID 37 (V): N 116.140 116.140 117.616 -1.476 RESID 37 (V): HA 4.310 4.310 3.988 0.322 RESID 37 (V): CA 61.400 61.400 62.161 -0.761 RESID 37 (V): CB 34.360 34.360 32.544 1.815 RESID 37 (V): H 7.430 7.430 7.092 0.338 RESID 38 (G): N 116.760 116.760 114.060 2.700 RESID 38 (G): CA 44.770 44.770 44.197 0.573 RESID 38 (G): H 9.100 9.100 8.775 0.325 RESID 39 (R): N 126.690 126.690 120.508 6.182 RESID 39 (R): HA 4.220 4.220 4.541 -0.321 RESID 39 (R): CA 57.320 57.320 55.482 1.838 RESID 39 (R): CB 32.400 32.400 31.813 0.587 RESID 39 (R): H 8.600 8.600 7.997 0.603 RESID 40 (I): N 117.670 117.670 122.085 -4.415 RESID 40 (I): HA 5.310 5.310 4.360 0.950 RESID 40 (I): CA 60.750 60.750 60.579 0.171 RESID 40 (I): CB 41.290 41.290 39.794 1.496 RESID 40 (I): H 7.920 7.920 8.424 -0.504 RESID 41 (V): N 125.420 125.420 127.092 -1.672 RESID 41 (V): HA 4.640 4.640 4.535 0.105 RESID 41 (V): CA 61.130 61.130 61.003 0.127 RESID 41 (V): CB 36.670 36.670 36.267 0.403 RESID 41 (V): H 9.720 9.720 9.502 0.218 RESID 42 (I): N 125.680 125.680 122.148 3.532 RESID 42 (I): HA 4.820 4.820 4.798 0.022 RESID 42 (I): CA 58.340 58.340 58.007 0.333 RESID 42 (I): CB 40.300 40.300 40.326 -0.026 RESID 42 (I): H 8.610 8.610 8.529 0.081 RESID 43 (P): HA 4.600 4.600 4.406 0.194 RESID 43 (P): CA 63.130 63.130 64.038 -0.908 RESID 43 (P): CB 31.770 31.770 31.737 0.033 RESID 44 (I): N 123.410 123.410 117.185 6.225 RESID 44 (I): HA 4.750 4.750 4.254 0.496 RESID 44 (I): CA 59.740 59.740 60.720 -0.980 RESID 44 (I): CB 41.360 41.360 38.838 2.522 RESID 44 (I): H 8.530 8.530 7.446 1.084 RESID 45 (R): N 122.390 122.390 128.025 -5.635 RESID 45 (R): HA 4.380 4.380 4.335 0.045 RESID 45 (R): CA 56.360 56.360 56.721 -0.361 RESID 45 (R): CB 31.700 31.700 31.687 0.013 RESID 45 (R): H 8.440 8.440 8.415 0.025 RESID 52 (S): HA 4.510 4.510 4.661 -0.151 RESID 52 (S): CA 58.340 58.340 56.297 2.043 RESID 52 (S): CB 64.070 64.070 65.980 -1.910 RESID 53 (E): N 122.640 122.640 120.578 2.062 RESID 53 (E): HA 4.430 4.430 4.160 0.270 RESID 53 (E): CA 55.810 55.810 57.478 -1.668 RESID 53 (E): CB 31.680 31.680 29.945 1.735 RESID 53 (E): H 8.200 8.200 8.603 -0.403 RESID 54 (K): N 123.670 123.670 115.778 7.892 RESID 54 (K): HA 4.390 4.390 3.980 0.410 RESID 54 (K): CA 56.710 56.710 56.587 0.123 RESID 54 (K): CB 32.040 32.040 30.406 1.634 RESID 54 (K): H 8.480 8.480 7.679 0.801 RESID 55 (L): N 124.190 124.190 120.491 3.699 RESID 55 (L): HA 3.850 3.850 3.744 0.106 RESID 55 (L): CA 57.230 57.230 56.825 0.405 RESID 55 (L): CB 43.730 43.730 42.458 1.272 RESID 55 (L): H 7.450 7.450 7.864 -0.414 RESID 56 (F): N 115.250 115.250 112.214 3.036 RESID 56 (F): HA 4.760 4.760 4.893 -0.133 RESID 56 (F): CA 53.950 53.950 54.242 -0.292 RESID 56 (F): CB 39.520 39.520 40.765 -1.245 RESID 56 (F): H 8.940 8.940 7.709 1.231 RESID 57 (P): HA 4.230 4.230 4.521 -0.291 RESID 57 (P): CA 64.460 64.460 63.171 1.289 RESID 57 (P): CB 31.570 31.570 32.056 -0.486 RESID 58 (G): N 114.370 114.370 111.183 3.187 RESID 58 (G): CA 45.470 45.470 46.012 -0.542 RESID 58 (G): H 10.660 10.660 8.903 1.757 RESID 59 (Y): N 118.230 118.230 121.186 -2.956 RESID 59 (Y): HA 5.220 5.220 4.842 0.378 RESID 59 (Y): CA 54.540 54.540 58.121 -3.581 RESID 59 (Y): CB 39.190 39.190 39.612 -0.422 RESID 59 (Y): H 7.760 7.760 7.756 0.004 RESID 60 (V): N 120.900 120.900 123.078 -2.178 RESID 60 (V): HA 4.180 4.180 4.553 -0.373 RESID 60 (V): CA 62.380 62.380 61.391 0.989 RESID 60 (V): CB 34.570 34.570 35.331 -0.761 RESID 60 (V): H 8.790 8.790 8.550 0.240 RESID 61 (F): N 127.100 127.100 125.972 1.128 RESID 61 (F): HA 5.090 5.090 5.504 -0.414 RESID 61 (F): CA 58.240 58.240 56.349 1.891 RESID 61 (F): CB 39.400 39.400 40.967 -1.567 RESID 61 (F): H 8.490 8.490 8.844 -0.354 RESID 62 (V): N 123.500 123.500 122.134 1.366 RESID 62 (V): HA 4.950 4.950 4.422 0.528 RESID 62 (V): CA 61.300 61.300 60.998 0.302 RESID 62 (V): CB 35.450 35.450 37.077 -1.627 RESID 62 (V): H 9.430 9.430 9.296 0.134 RESID 63 (E): N 132.530 132.530 124.509 8.021 RESID 63 (E): HA 4.390 4.390 5.173 -0.783 RESID 63 (E): CA 53.970 53.970 54.111 -0.141 RESID 63 (E): CB 29.750 29.750 30.919 -1.169 RESID 63 (E): H 8.410 8.410 7.829 0.581 RESID 64 (M): N 121.990 121.990 121.570 0.420 RESID 64 (M): HA 5.200 5.200 5.034 0.166 RESID 64 (M): CA 55.670 55.670 54.347 1.323 RESID 64 (M): CB 36.650 36.650 37.628 -0.978 RESID 64 (M): H 9.690 9.690 8.697 0.993 RESID 65 (I): N 121.320 121.320 116.738 4.582 RESID 65 (I): HA 4.200 4.200 4.572 -0.372 RESID 65 (I): CA 60.660 60.660 60.404 0.256 RESID 65 (I): CB 38.520 38.520 38.674 -0.154 RESID 65 (I): H 8.040 8.040 8.035 0.005 RESID 66 (M): N 123.000 123.000 128.340 -5.340 RESID 66 (M): HA 4.800 4.800 4.308 0.492 RESID 66 (M): CA 52.940 52.940 55.484 -2.544 RESID 66 (M): CB 29.770 29.770 31.487 -1.717 RESID 66 (M): H 7.980 7.980 8.686 -0.706 RESID 67 (N): N 123.240 123.240 124.998 -1.758 RESID 67 (N): HA 4.590 4.590 5.028 -0.438 RESID 67 (N): CA 51.180 51.180 52.191 -1.011 RESID 67 (N): CB 38.750 38.750 40.507 -1.757 RESID 67 (N): H 7.450 7.450 7.952 -0.502 RESID 68 (D): HA 4.320 4.320 4.464 -0.144 RESID 68 (D): CA 58.170 58.170 57.514 0.656 RESID 68 (D): CB 40.670 40.670 40.633 0.037 RESID 69 (E): N 119.550 119.550 120.280 -0.730 RESID 69 (E): HA 4.050 4.050 4.301 -0.251 RESID 69 (E): CA 59.840 59.840 58.971 0.869 RESID 69 (E): CB 29.210 29.210 29.450 -0.240 RESID 69 (E): H 8.100 8.100 8.603 -0.503 RESID 70 (A): N 123.570 123.570 122.110 1.460 RESID 70 (A): HA 3.960 3.960 4.045 -0.085 RESID 70 (A): CA 55.460 55.460 54.859 0.601 RESID 70 (A): CB 20.210 20.210 17.767 2.443 RESID 70 (A): H 8.670 8.670 8.282 0.388 RESID 71 (Y): N 117.620 117.620 119.632 -2.012 RESID 71 (Y): HA 3.860 3.860 4.025 -0.165 RESID 71 (Y): CA 61.760 61.760 62.443 -0.683 RESID 71 (Y): CB 38.710 38.710 38.523 0.187 RESID 71 (Y): H 8.520 8.520 7.841 0.679 RESID 72 (N): N 116.000 116.000 117.309 -1.309 RESID 72 (N): HA 4.240 4.240 4.387 -0.147 RESID 72 (N): CA 56.370 56.370 56.031 0.339 RESID 72 (N): CB 38.560 38.560 38.022 0.538 RESID 72 (N): H 8.200 8.200 8.074 0.126 RESID 73 (F): N 121.670 121.670 117.132 4.538 RESID 73 (F): HA 4.100 4.100 4.434 -0.334 RESID 73 (F): CA 61.320 61.320 61.088 0.232 RESID 73 (F): CB 39.470 39.470 39.586 -0.116 RESID 73 (F): H 8.200 8.200 7.947 0.253 RESID 74 (V): N 117.970 117.970 117.147 0.823 RESID 74 (V): HA 3.530 3.530 3.620 -0.090 RESID 74 (V): CA 66.510 66.510 66.239 0.271 RESID 74 (V): CB 32.350 32.350 31.704 0.646 RESID 74 (V): H 7.980 7.980 8.386 -0.406 RESID 75 (R): N 115.600 115.600 121.298 -5.698 RESID 75 (R): HA 3.780 3.780 3.907 -0.127 RESID 75 (R): CA 57.780 57.780 58.170 -0.390 RESID 75 (R): CB 29.070 29.070 29.447 -0.377 RESID 75 (R): H 8.360 8.360 8.409 -0.049 RESID 76 (S): N 109.450 109.450 110.683 -1.233 RESID 76 (S): HA 4.290 4.290 4.377 -0.087 RESID 76 (S): CA 58.560 58.560 57.654 0.907 RESID 76 (S): CB 63.860 63.860 63.490 0.370 RESID 76 (S): H 7.160 7.160 7.594 -0.434 RESID 77 (V): N 127.930 127.930 125.463 2.467 RESID 77 (V): HA 3.980 3.980 4.006 -0.026 RESID 77 (V): CA 61.160 61.160 62.635 -1.475 RESID 77 (V): CB 32.100 32.100 32.043 0.057 RESID 77 (V): H 7.350 7.350 8.254 -0.904 RESID 78 (P): HA 3.940 3.940 4.243 -0.303 RESID 78 (P): CA 64.500 64.500 63.394 1.106 RESID 78 (P): CB 31.420 31.420 31.642 -0.222 RESID 79 (Y): N 110.660 110.660 115.198 -4.538 RESID 79 (Y): HA 3.810 3.810 4.052 -0.242 RESID 79 (Y): CA 60.350 60.350 59.138 1.212 RESID 79 (Y): CB 35.570 35.570 36.678 -1.108 RESID 79 (Y): H 7.820 7.820 8.223 -0.403 RESID 80 (V): N 121.530 121.530 120.001 1.529 RESID 80 (V): HA 3.800 3.800 4.209 -0.409 RESID 80 (V): CA 64.720 64.720 62.862 1.858 RESID 80 (V): CB 31.480 31.480 31.923 -0.443 RESID 80 (V): H 7.700 7.700 7.392 0.308 RESID 81 (M): N 126.560 126.560 124.179 2.381 RESID 81 (M): HA 4.550 4.550 4.379 0.171 RESID 81 (M): CA 55.450 55.450 57.130 -1.680 RESID 81 (M): CB 33.710 33.710 33.453 0.257 RESID 81 (M): H 9.140 9.140 8.796 0.344 RESID 82 (G): N 104.840 104.840 104.406 0.434 RESID 82 (G): CA 44.300 44.300 44.258 0.042 RESID 82 (G): H 7.170 7.170 7.242 -0.072 RESID 83 (F): N 117.510 117.510 117.683 -0.173 RESID 83 (F): HA 5.530 5.530 5.303 0.227 RESID 83 (F): CA 56.240 56.240 55.674 0.566 RESID 83 (F): CB 43.050 43.050 42.028 1.022 RESID 83 (F): H 8.540 8.540 7.810 0.730 RESID 84 (V): N 124.460 124.460 122.529 1.931 RESID 84 (V): HA 3.990 3.990 4.018 -0.028 RESID 84 (V): CA 66.380 66.380 63.227 3.153 RESID 84 (V): CB 31.200 31.200 32.476 -1.276 RESID 84 (V): H 8.670 8.670 8.094 0.576 RESID 85 (S): N 125.090 125.090 120.734 4.356 RESID 85 (S): HA 5.290 5.290 4.761 0.529 RESID 85 (S): CA 58.750 58.750 57.808 0.942 RESID 85 (S): CB 67.990 67.990 65.235 2.755 RESID 85 (S): H 8.610 8.610 7.992 0.618 RESID 86 (S): N 115.890 115.890 117.789 -1.899 RESID 86 (S): HA 5.290 5.290 4.601 0.689 RESID 86 (S): CA 57.760 57.760 59.044 -1.284 RESID 86 (S): CB 64.280 64.280 63.658 0.622 RESID 86 (S): H 8.580 8.580 8.894 -0.314 RESID 88 (G): CA 44.930 44.930 44.542 0.388 RESID 89 (Q): N 118.410 118.410 120.651 -2.241 RESID 89 (Q): HA 4.860 4.860 4.368 0.492 RESID 89 (Q): CA 52.360 52.360 56.541 -4.181 RESID 89 (Q): CB 30.650 30.650 28.779 1.871 RESID 89 (Q): H 7.470 7.470 8.102 -0.632 RESID 90 (P): HA 4.520 4.520 4.531 -0.011 RESID 90 (P): CA 62.940 62.940 62.533 0.407 RESID 90 (P): CB 31.710 31.710 32.599 -0.889 RESID 91 (V): N 120.070 120.070 115.606 4.464 RESID 91 (V): HA 4.200 4.200 4.755 -0.555 RESID 91 (V): CA 62.090 62.090 57.959 4.131 RESID 91 (V): CB 33.740 33.740 31.546 2.194 RESID 91 (V): H 8.110 8.110 8.006 0.104 RESID 92 (P): HA 4.420 4.420 4.290 0.130 RESID 92 (P): CA 61.770 61.770 61.980 -0.209 RESID 92 (P): CB 31.850 31.850 32.011 -0.161 RESID 93 (V): N 123.550 123.550 122.402 1.148 RESID 93 (V): HA 3.930 3.930 3.984 -0.054 RESID 93 (V): CA 62.560 62.560 62.546 0.014 RESID 93 (V): CB 32.400 32.400 31.702 0.698 RESID 93 (V): H 8.790 8.790 8.302 0.488 RESID 94 (K): N 127.710 127.710 128.086 -0.376 RESID 94 (K): CA 57.100 57.100 56.701 0.399 RESID 94 (K): CB 33.260 33.260 32.919 0.341 RESID 94 (K): H 8.970 8.970 8.541 0.429 RESID 96 (R): HA 4.090 4.090 3.985 0.105 RESID 96 (R): CA 58.850 58.850 58.740 0.110 RESID 96 (R): CB 30.120 30.120 30.018 0.102 RESID 97 (E): N 115.180 115.180 118.168 -2.988 RESID 97 (E): HA 4.160 4.160 4.279 -0.119 RESID 97 (E): CA 58.800 58.800 58.498 0.301 RESID 97 (E): CB 30.040 30.040 30.094 -0.054 RESID 97 (E): H 7.040 7.040 8.388 -1.348 RESID 98 (M): N 112.910 112.910 118.018 -5.108 RESID 98 (M): HA 4.650 4.650 4.397 0.253 RESID 98 (M): CA 53.180 53.180 56.240 -3.060 RESID 98 (M): CB 30.440 30.440 32.036 -1.596 RESID 98 (M): H 7.410 7.410 7.865 -0.455 RESID 99 (R): N 120.580 120.580 121.813 -1.233 RESID 99 (R): HA 3.930 3.930 3.944 -0.014 RESID 99 (R): CA 62.380 62.380 61.891 0.489 RESID 99 (R): CB 28.580 28.580 28.267 0.313 RESID 99 (R): H 7.330 7.330 8.510 -1.180 RESID 100 (P): HA 3.870 3.870 4.328 -0.458 RESID 100 (P): CA 65.550 65.550 65.477 0.073 RESID 100 (P): CB 30.480 30.480 31.561 -1.081 RESID 101 (I): N 114.020 114.020 118.935 -4.915 RESID 101 (I): HA 3.250 3.250 3.850 -0.600 RESID 101 (I): CA 62.640 62.640 62.778 -0.138 RESID 101 (I): CB 34.990 34.990 37.047 -2.058 RESID 101 (I): H 6.300 6.300 7.820 -1.520 RESID 102 (L): N 117.890 117.890 120.662 -2.772 RESID 102 (L): HA 3.720 3.720 3.750 -0.030 RESID 102 (L): CA 57.900 57.900 58.823 -0.923 RESID 102 (L): CB 41.350 41.350 41.006 0.344 RESID 102 (L): H 8.050 8.050 8.892 -0.842 RESID 103 (R): N 118.240 118.240 118.836 -0.596 RESID 103 (R): HA 4.420 4.420 4.266 0.154 RESID 103 (R): CA 60.080 60.080 59.405 0.675 RESID 103 (R): CB 30.460 30.460 30.062 0.398 RESID 103 (R): H 8.330 8.330 8.002 0.328 RESID 104 (L): N 121.960 121.960 119.419 2.541 RESID 104 (L): HA 4.100 4.100 4.132 -0.032 RESID 104 (L): CA 58.130 58.130 56.971 1.159 RESID 104 (L): CB 42.470 42.470 42.242 0.228 RESID 104 (L): H 8.550 8.550 7.421 1.129 RESID 105 (A): N 117.500 117.500 117.956 -0.456 RESID 105 (A): HA 4.480 4.480 4.267 0.213 RESID 105 (A): CA 52.210 52.210 52.473 -0.263 RESID 105 (A): CB 20.010 20.010 19.207 0.803 RESID 105 (A): H 7.810 7.810 7.931 -0.121 RESID 106 (G): N 105.720 105.720 106.421 -0.701 RESID 106 (G): CA 45.840 45.840 45.973 -0.133 RESID 106 (G): H 7.610 7.610 7.600 0.010 RESID 107 (L): N 118.210 118.210 119.835 -1.625 RESID 107 (L): HA 4.420 4.420 4.361 0.059 RESID 107 (L): CA 55.310 55.310 56.391 -1.081 RESID 107 (L): CB 43.160 43.160 42.794 0.366 RESID 107 (L): H 8.140 8.140 8.111 0.029 RESID 108 (E): N 118.980 118.980 118.717 0.263 RESID 108 (E): HA 4.370 4.370 4.531 -0.161 RESID 108 (E): CA 55.640 55.640 55.265 0.375 RESID 108 (E): CB 33.760 33.760 31.836 1.924 RESID 108 (E): H 7.000 7.000 7.676 -0.676 RESID 109 (E): N 126.820 126.820 125.421 1.399 RESID 109 (E): H 8.650 8.650 8.732 -0.082 RESID 110 (Y): N 117.680 117.680 122.890 -5.210 RESID 110 (Y): HA 4.830 4.830 4.838 -0.008 RESID 110 (Y): CA 56.080 56.080 56.675 -0.595 RESID 110 (Y): CB 39.420 39.420 39.467 -0.047 RESID 110 (Y): H 7.920 7.920 8.288 -0.368 RESID 111 (E): N 120.850 120.850 120.834 0.016 RESID 111 (E): HA 4.430 4.430 4.196 0.234 RESID 111 (E): CA 54.840 54.840 55.839 -0.999 RESID 111 (E): CB 31.770 31.770 30.669 1.101 RESID 111 (E): H 8.500 8.500 8.546 -0.046 RESID 112 (E): N 125.130 125.130 121.650 3.480 RESID 112 (E): HA 4.330 4.330 4.097 0.233 RESID 112 (E): CA 57.150 57.150 56.798 0.352 RESID 112 (E): CB 30.920 30.920 29.166 1.754 RESID 112 (E): H 8.660 8.660 8.636 0.024 RESID 113 (K): N 125.310 125.310 118.798 6.512 RESID 113 (K): HA 4.540 4.540 4.397 0.143 RESID 113 (K): CA 55.470 55.470 55.716 -0.246 RESID 113 (K): CB 33.290 33.290 34.255 -0.965 RESID 113 (K): H 8.600 8.600 7.972 0.628 RESID 114 (K): N 120.070 120.070 115.659 4.411 RESID 114 (K): HA 4.290 4.290 3.933 0.357 RESID 114 (K): CA 56.700 56.700 57.815 -1.115 RESID 114 (K): CB 33.650 33.650 30.596 3.054 RESID 114 (K): H 7.670 7.670 8.484 -0.814 RESID 115 (K): N 123.550 123.550 119.732 3.818 RESID 115 (K): HA 4.700 4.700 4.644 0.056 RESID 115 (K): CA 53.880 53.880 53.554 0.326 RESID 115 (K): CB 33.340 33.340 32.941 0.399 RESID 115 (K): H 8.650 8.650 7.939 0.711 RESID 116 (P): HA 4.620 4.620 4.399 0.221 RESID 116 (P): CA 63.190 63.190 62.427 0.763 RESID 116 (P): CB 33.720 33.720 31.959 1.761 RESID 117 (V): N 123.520 123.520 123.285 0.235 RESID 117 (V): HA 4.890 4.890 4.356 0.534 RESID 117 (V): CA 58.080 58.080 60.706 -2.626 RESID 117 (V): CB 34.620 34.620 35.498 -0.878 RESID 117 (V): H 8.240 8.240 8.045 0.195 RESID 118 (K): N 126.560 126.560 128.474 -1.914 RESID 118 (K): HA 4.500 4.500 4.443 0.057 RESID 118 (K): CA 55.410 55.410 56.163 -0.753 RESID 118 (K): CB 33.540 33.540 33.196 0.344 RESID 118 (K): H 9.140 9.140 8.288 0.852 RESID 119 (V): N 119.320 119.320 121.259 -1.939 RESID 119 (V): HA 4.150 4.150 4.261 -0.111 RESID 119 (V): CA 62.170 62.170 60.639 1.530 RESID 119 (V): CB 33.410 33.410 34.587 -1.177 RESID 119 (V): H 7.850 7.850 8.224 -0.374 RESID 120 (E): N 122.780 122.780 123.094 -0.314 RESID 120 (E): HA 4.280 4.280 4.669 -0.389 RESID 120 (E): CA 56.130 56.130 55.448 0.682 RESID 120 (E): CB 30.150 30.150 31.591 -1.441 RESID 120 (E): H 8.250 8.250 8.360 -0.110 RESID 121 (L): N 124.100 124.100 122.343 1.757 RESID 121 (L): HA 4.220 4.220 4.341 -0.121 RESID 121 (L): CA 55.410 55.410 55.623 -0.213 RESID 121 (L): CB 42.390 42.390 43.255 -0.865 RESID 121 (L): H 8.150 8.150 8.470 -0.320 RESID 122 (G): CA 45.750 45.750 45.916 -0.166 RESID 123 (F): N 117.520 117.520 121.213 -3.693 RESID 123 (F): HA 4.700 4.700 5.071 -0.371 RESID 123 (F): CA 57.200 57.200 55.626 1.574 RESID 123 (F): CB 42.130 42.130 40.651 1.479 RESID 123 (F): H 7.140 7.140 7.992 -0.852 RESID 124 (K): N 120.210 120.210 123.041 -2.831 RESID 124 (K): HA 4.590 4.590 4.299 0.291 RESID 124 (K): CA 54.380 54.380 54.184 0.196 RESID 124 (K): CB 35.890 35.890 35.715 0.175 RESID 124 (K): H 8.910 8.910 8.691 0.219 RESID 125 (V): N 120.870 120.870 119.779 1.091 RESID 125 (V): HA 3.260 3.260 3.620 -0.360 RESID 125 (V): CA 65.800 65.800 64.993 0.807 RESID 125 (V): CB 31.390 31.390 31.971 -0.581 RESID 125 (V): H 8.280 8.280 8.199 0.081 RESID 126 (G): N 116.260 116.260 116.182 0.078 RESID 126 (G): CA 44.670 44.670 44.800 -0.130 RESID 126 (G): H 8.930 8.930 9.412 -0.482 RESID 127 (D): N 121.210 121.210 122.386 -1.176 RESID 127 (D): HA 4.640 4.640 4.534 0.106 RESID 127 (D): CA 55.500 55.500 55.636 -0.136 RESID 127 (D): CB 41.760 41.760 41.562 0.198 RESID 127 (D): H 7.970 7.970 7.791 0.179 RESID 128 (M): N 120.470 120.470 121.132 -0.662 RESID 128 (M): HA 5.190 5.190 4.728 0.462 RESID 128 (M): CA 54.540 54.540 55.121 -0.581 RESID 128 (M): CB 33.620 33.620 34.285 -0.665 RESID 128 (M): H 8.650 8.650 8.390 0.260 RESID 129 (V): N 114.560 114.560 125.375 -10.815 RESID 129 (V): HA 5.110 5.110 4.622 0.488 RESID 129 (V): CA 58.300 58.300 59.794 -1.494 RESID 129 (V): CB 35.920 35.920 35.671 0.249 RESID 129 (V): H 8.880 8.880 9.295 -0.415 RESID 130 (K): N 120.350 120.350 127.417 -7.067 RESID 130 (K): HA 4.740 4.740 5.026 -0.286 RESID 130 (K): CA 54.570 54.570 54.484 0.086 RESID 130 (K): CB 34.950 34.950 36.134 -1.184 RESID 130 (K): H 9.050 9.050 9.061 -0.011 RESID 131 (I): N 127.180 127.180 124.616 2.564 RESID 131 (I): HA 4.330 4.330 4.001 0.329 RESID 131 (I): CA 62.590 62.590 62.949 -0.359 RESID 131 (I): CB 37.370 37.370 39.168 -1.798 RESID 131 (I): H 8.980 8.980 9.293 -0.313 RESID 132 (I): N 120.530 120.530 120.759 -0.229 RESID 132 (I): HA 4.770 4.770 4.514 0.256 RESID 132 (I): CA 60.670 60.670 60.257 0.413 RESID 132 (I): CB 39.030 39.030 38.870 0.160 RESID 132 (I): H 8.670 8.670 8.236 0.434 RESID 133 (S): N 112.190 112.190 114.723 -2.533 RESID 133 (S): HA 4.910 4.910 4.923 -0.013 RESID 133 (S): CA 56.580 56.580 57.555 -0.975 RESID 133 (S): CB 64.760 64.760 66.707 -1.947 RESID 133 (S): H 7.250 7.250 7.674 -0.424 RESID 134 (G): N 111.110 111.110 111.774 -0.664 RESID 134 (G): CA 44.850 44.850 44.943 -0.093 RESID 134 (G): H 9.220 9.220 8.777 0.443 RESID 135 (P): HA 3.380 3.380 4.505 -1.125 RESID 135 (P): CA 65.420 65.420 64.383 1.037 RESID 135 (P): CB 31.410 31.410 32.119 -0.709 RESID 136 (F): N 111.160 111.160 116.077 -4.917 RESID 136 (F): HA 4.000 4.000 4.801 -0.801 RESID 136 (F): CA 58.190 58.190 56.396 1.794 RESID 136 (F): CB 38.040 38.040 38.631 -0.591 RESID 136 (F): H 8.850 8.850 8.033 0.817 RESID 137 (E): N 120.490 120.490 121.074 -0.584 RESID 137 (E): HA 3.360 3.360 4.032 -0.672 RESID 137 (E): CA 58.850 58.850 58.772 0.078 RESID 137 (E): CB 30.110 30.110 29.639 0.471 RESID 137 (E): H 7.020 7.020 7.404 -0.384 RESID 138 (D): N 120.360 120.360 116.450 3.910 RESID 138 (D): HA 2.960 2.960 4.302 -1.342 RESID 138 (D): CA 58.280 58.280 55.694 2.586 RESID 138 (D): CB 40.260 40.260 39.031 1.229 RESID 138 (D): H 9.180 9.180 8.397 0.783 RESID 139 (F): N 120.410 120.410 120.579 -0.169 RESID 139 (F): HA 4.500 4.500 4.701 -0.201 RESID 139 (F): CA 59.230 59.230 56.755 2.475 RESID 139 (F): CB 39.830 39.830 42.130 -2.300 RESID 139 (F): H 8.550 8.550 7.668 0.882 RESID 140 (A): N 121.810 121.810 127.332 -5.522 RESID 140 (A): HA 5.450 5.450 4.565 0.885 RESID 140 (A): CA 50.380 50.380 51.240 -0.860 RESID 140 (A): CB 21.920 21.920 20.637 1.283 RESID 140 (A): H 8.300 8.300 8.750 -0.450 RESID 141 (G): N 105.320 105.320 108.641 -3.321 RESID 141 (G): CA 45.850 45.850 44.330 1.520 RESID 141 (G): H 8.760 8.760 9.155 -0.395 RESID 142 (V): N 117.750 117.750 120.082 -2.332 RESID 142 (V): HA 4.950 4.950 4.659 0.291 RESID 142 (V): CA 59.900 59.900 60.574 -0.674 RESID 142 (V): CB 35.140 35.140 34.478 0.662 RESID 142 (V): H 7.710 7.710 7.993 -0.283 RESID 143 (I): N 125.750 125.750 127.827 -2.077 RESID 143 (I): HA 3.830 3.830 4.135 -0.305 RESID 143 (I): CA 63.850 63.850 62.948 0.902 RESID 143 (I): CB 38.010 38.010 37.089 0.921 RESID 143 (I): H 8.950 8.950 9.245 -0.295 RESID 144 (K): N 129.890 129.890 129.967 -0.077 RESID 144 (K): HA 4.550 4.550 4.377 0.173 RESID 144 (K): CA 55.470 55.470 56.565 -1.095 RESID 144 (K): CB 33.700 33.700 34.094 -0.394 RESID 144 (K): H 9.460 9.460 9.069 0.391 RESID 145 (E): N 116.400 116.400 117.372 -0.972 RESID 145 (E): HA 4.510 4.510 4.591 -0.081 RESID 145 (E): CA 55.370 55.370 55.472 -0.102 RESID 145 (E): CB 34.530 34.530 34.477 0.053 RESID 145 (E): H 7.690 7.690 7.747 -0.057 RESID 146 (I): N 121.680 121.680 120.895 0.785 RESID 146 (I): HA 4.390 4.390 4.553 -0.163 RESID 146 (I): CA 61.130 61.130 59.774 1.356 RESID 146 (I): CB 41.670 41.670 40.442 1.228 RESID 146 (I): H 8.600 8.600 8.668 -0.068 RESID 147 (D): N 126.170 126.170 128.443 -2.273 RESID 147 (D): HA 5.280 5.280 5.230 0.050 RESID 147 (D): CA 50.150 50.150 50.920 -0.770 RESID 147 (D): CB 42.160 42.160 42.765 -0.605 RESID 147 (D): H 8.750 8.750 8.702 0.048 RESID 148 (P): HA 4.280 4.280 4.624 -0.344 RESID 148 (P): CA 64.430 64.430 63.175 1.255 RESID 148 (P): CB 32.390 32.390 32.347 0.043 RESID 149 (E): N 118.410 118.410 115.347 3.063 RESID 149 (E): HA 4.200 4.200 4.105 0.095 RESID 149 (E): CA 59.100 59.100 58.138 0.962 RESID 149 (E): CB 29.750 29.750 28.319 1.431 RESID 149 (E): H 8.040 8.040 8.807 -0.767 RESID 150 (R): N 116.020 116.020 119.386 -3.366 RESID 150 (R): HA 4.290 4.290 4.505 -0.215 RESID 150 (R): CA 56.190 56.190 55.395 0.794 RESID 150 (R): CB 30.960 30.960 31.852 -0.892 RESID 150 (R): H 7.280 7.280 7.650 -0.370 RESID 151 (Q): N 114.990 114.990 116.359 -1.369 RESID 151 (Q): HA 3.590 3.590 4.015 -0.425 RESID 151 (Q): CA 57.040 57.040 56.910 0.130 RESID 151 (Q): CB 26.010 26.010 25.865 0.145 RESID 151 (Q): H 7.890 7.890 8.158 -0.268 RESID 152 (E): N 113.990 113.990 117.605 -3.615 RESID 152 (E): HA 5.040 5.040 4.996 0.044 RESID 152 (E): CA 53.950 53.950 54.975 -1.025 RESID 152 (E): CB 35.060 35.060 33.920 1.140 RESID 152 (E): H 7.340 7.340 7.741 -0.401 RESID 153 (L): N 121.100 121.100 122.935 -1.835 RESID 153 (L): HA 4.830 4.830 4.997 -0.167 RESID 153 (L): CA 52.880 52.880 53.665 -0.785 RESID 153 (L): CB 45.660 45.660 44.098 1.562 RESID 153 (L): H 9.300 9.300 8.248 1.052 RESID 154 (K): N 121.320 121.320 123.778 -2.458 RESID 154 (K): HA 4.940 4.940 4.839 0.101 RESID 154 (K): CA 55.500 55.500 56.307 -0.807 RESID 154 (K): CB 34.010 34.010 34.014 -0.004 RESID 154 (K): H 8.460 8.460 8.918 -0.458 RESID 155 (V): N 127.860 127.860 123.983 3.877 RESID 155 (V): HA 4.550 4.550 4.951 -0.401 RESID 155 (V): CA 59.870 59.870 59.294 0.576 RESID 155 (V): CB 34.630 34.630 36.650 -2.020 RESID 155 (V): H 9.180 9.180 8.397 0.783 RESID 156 (N): N 125.400 125.400 125.860 -0.460 RESID 156 (N): HA 5.160 5.160 5.041 0.119 RESID 156 (N): CA 51.840 51.840 51.865 -0.025 RESID 156 (N): CB 39.030 39.030 39.108 -0.079 RESID 156 (N): H 8.780 8.780 8.916 -0.136 RESID 157 (V): N 124.660 124.660 126.328 -1.668 RESID 157 (V): HA 4.550 4.550 4.063 0.487 RESID 157 (V): CA 60.210 60.210 62.600 -2.390 RESID 157 (V): CB 34.310 34.310 33.067 1.243 RESID 157 (V): H 8.640 8.640 8.985 -0.345 RESID 158 (T): N 122.050 122.050 124.345 -2.295 RESID 158 (T): HA 4.910 4.910 5.025 -0.115 RESID 158 (T): CA 62.610 62.610 62.763 -0.153 RESID 158 (T): CB 68.790 68.790 68.540 0.250 RESID 158 (T): H 8.940 8.940 8.687 0.253 RESID 159 (I): N 126.810 126.810 123.934 2.876 RESID 159 (I): HA 4.400 4.400 4.376 0.024 RESID 159 (I): CA 60.610 60.610 60.365 0.245 RESID 159 (I): CB 40.440 40.440 39.992 0.448 RESID 159 (I): H 8.650 8.650 8.093 0.557 RESID 160 (F): N 124.300 124.300 121.427 2.873 RESID 160 (F): HA 4.510 4.510 4.260 0.251 RESID 160 (F): CA 57.650 57.650 58.008 -0.358 RESID 160 (F): CB 37.160 37.160 36.264 0.896 RESID 160 (F): H 8.820 8.820 9.011 -0.191 RESID 161 (G): N 103.930 103.930 104.441 -0.511 RESID 161 (G): CA 45.840 45.840 45.692 0.148 RESID 161 (G): H 8.770 8.770 8.826 -0.056 RESID 162 (R): N 120.370 120.370 119.394 0.976 RESID 162 (R): HA 4.800 4.800 4.663 0.137 RESID 162 (R): CA 54.440 54.440 54.532 -0.092 RESID 162 (R): CB 33.230 33.230 33.399 -0.169 RESID 162 (R): H 8.130 8.130 7.822 0.308 RESID 163 (E): N 124.060 124.060 122.212 1.848 RESID 163 (E): HA 4.630 4.630 4.817 -0.187 RESID 163 (E): CA 57.060 57.060 55.564 1.496 RESID 163 (E): CB 30.500 30.500 31.093 -0.593 RESID 163 (E): H 8.570 8.570 8.596 -0.026 RESID 164 (T): N 124.450 124.450 121.710 2.740 RESID 164 (T): HA 4.760 4.760 4.759 0.001 RESID 164 (T): CA 59.940 59.940 59.574 0.366 RESID 164 (T): CB 72.470 72.470 70.611 1.859 RESID 164 (T): H 9.240 9.240 8.884 0.356 RESID 165 (P): HA 4.990 4.990 4.830 0.160 RESID 165 (P): CA 61.870 61.870 62.239 -0.369 RESID 165 (P): CB 32.190 32.190 32.188 0.002 RESID 166 (V): N 123.880 123.880 124.070 -0.190 RESID 166 (V): HA 3.980 3.980 4.135 -0.155 RESID 166 (V): CA 61.220 61.220 60.885 0.335 RESID 166 (V): CB 34.640 34.640 35.413 -0.773 RESID 166 (V): H 9.080 9.080 9.044 0.036 RESID 167 (V): N 126.090 126.090 125.155 0.935 RESID 167 (V): HA 4.800 4.800 4.039 0.761 RESID 167 (V): CA 62.160 62.160 61.795 0.365 RESID 167 (V): CB 31.990 31.990 31.226 0.764 RESID 167 (V): H 8.090 8.090 8.294 -0.204 RESID 168 (L): N 129.390 129.390 126.301 3.089 RESID 168 (L): HA 4.820 4.820 4.525 0.295 RESID 168 (L): CA 53.320 53.320 52.984 0.336 RESID 168 (L): CB 45.750 45.750 46.081 -0.331 RESID 168 (L): H 8.910 8.910 7.786 1.124 RESID 169 (H): N 122.080 122.080 118.902 3.178 RESID 169 (H): HA 4.960 4.960 4.744 0.216 RESID 169 (H): CA 57.680 57.680 56.649 1.031 RESID 169 (H): CB 32.810 32.810 30.393 2.417 RESID 169 (H): H 9.530 9.530 8.509 1.021 RESID 170 (V): N 120.580 120.580 124.753 -4.173 RESID 170 (V): HA 3.640 3.640 3.701 -0.061 RESID 170 (V): CA 65.250 65.250 65.163 0.087 RESID 170 (V): CB 31.630 31.630 32.130 -0.500 RESID 170 (V): H 7.340 7.340 8.091 -0.751 RESID 171 (S): N 115.320 115.320 112.637 2.683 RESID 171 (S): HA 4.460 4.460 4.402 0.058 RESID 171 (S): CA 60.240 60.240 60.146 0.094 RESID 171 (S): CB 64.180 64.180 62.971 1.209 RESID 171 (S): H 8.680 8.680 8.641 0.039 RESID 172 (E): N 119.030 119.030 120.539 -1.509 RESID 172 (E): HA 4.300 4.300 4.504 -0.204 RESID 172 (E): CA 57.180 57.180 56.309 0.871 RESID 172 (E): CB 31.500 31.500 30.790 0.710 RESID 172 (E): H 8.290 8.290 7.787 0.503 RESID 173 (V): N 108.830 108.830 117.239 -8.409 RESID 173 (V): HA 5.510 5.510 4.400 1.110 RESID 173 (V): CA 58.440 58.440 60.022 -1.582 RESID 173 (V): CB 36.250 36.250 35.537 0.713 RESID 173 (V): H 7.240 7.240 7.275 -0.035 RESID 174 (E): N 118.050 118.050 120.593 -2.543 RESID 174 (E): HA 4.810 4.810 4.641 0.169 RESID 174 (E): CA 54.810 54.810 54.187 0.623 RESID 174 (E): CB 34.430 34.430 33.684 0.745 RESID 174 (E): H 8.900 8.900 9.123 -0.223 RESID 175 (K): N 124.160 124.160 124.280 -0.120 RESID 175 (K): HA 4.460 4.460 4.492 -0.032 RESID 175 (K): CA 58.020 58.020 55.591 2.429 RESID 175 (K): CB 33.560 33.560 31.582 1.978 RESID 175 (K): H 8.960 8.960 8.693 0.267 RESID 176 (I): N 124.620 124.620 116.820 7.800 RESID 176 (I): HA 4.220 4.220 3.814 0.406 RESID 176 (I): CA 61.780 61.780 62.053 -0.273 RESID 176 (I): CB 39.030 39.030 36.120 2.910 RESID 176 (I): H 8.140 8.140 7.916 0.224 N HA C CA CB H RESID 5 (K): ----- -0.583 ----- 1.913 -0.895 ----- RESID 6 (K): 2.434 -0.081 ----- 0.690 0.453 0.077 RESID 7 (W): 0.912 -0.047 ----- 0.818 0.270 0.048 RESID 8 (Y): -0.757 -0.167 ----- 1.127 -0.292 -0.120 RESID 9 (I): -1.924 -0.359 ----- 1.022 0.550 0.532 RESID 10 (V): 1.179 -0.891 ----- -0.065 -0.059 0.158 RESID 11 (L): -1.369 0.065 ----- -1.028 2.382 -1.063 RESID 12 (T): 1.548 -0.015 ----- -1.013 -0.887 0.438 RESID 13 (M): -1.131 -0.492 ----- 0.586 -0.891 -0.606 RESID 14 (S): ----- 0.011 ----- -0.523 -0.279 ----- RESID 15 (G): 3.687 ----- ----- 0.153 ----- 0.599 RESID 16 (Y): 0.050 -0.151 ----- 0.161 -1.365 -0.310 RESID 17 (E): 1.910 -0.311 ----- 1.435 -0.339 2.172 RESID 18 (E): -1.722 -0.320 ----- 1.594 -0.728 0.374 RESID 19 (K): -0.459 0.077 ----- -0.792 -0.716 -0.751 RESID 20 (V): -0.428 -0.102 ----- 1.691 -0.472 -0.006 RESID 21 (K): 0.560 -0.110 ----- 0.781 1.368 -0.022 RESID 22 (E): -2.163 0.174 ----- -0.346 0.501 0.401 RESID 23 (N): -1.499 -0.018 ----- -0.760 0.457 -0.125 RESID 24 (I): 0.094 0.065 ----- 1.081 0.455 0.669 RESID 25 (E): -0.779 0.055 ----- 0.827 0.062 0.385 RESID 26 (K): -1.007 0.031 ----- 0.422 -0.109 0.918 RESID 27 (K): 1.368 0.169 ----- 0.793 1.036 -0.276 RESID 28 (V): 5.002 -0.285 ----- 1.630 -0.182 0.913 RESID 29 (E): -2.582 -0.018 ----- -0.271 0.256 0.199 RESID 30 (A): -0.774 0.060 ----- 0.012 0.395 0.203 RESID 31 (T): -3.205 0.074 ----- 0.263 1.503 0.315 RESID 32 (G): ----- ----- ----- 0.667 ----- ----- RESID 33 (I): -2.061 0.147 ----- 0.953 1.096 -0.055 RESID 34 (K): -0.260 0.057 ----- -1.343 0.420 0.147 RESID 35 (N): ----- -0.064 ----- -0.039 -0.402 ----- RESID 36 (L): -2.164 -0.023 ----- 0.102 -0.255 0.340 RESID 37 (V): -1.476 0.322 ----- -0.761 1.815 0.338 RESID 38 (G): 2.700 ----- ----- 0.573 ----- 0.325 RESID 39 (R): 6.182 -0.321 ----- 1.838 0.587 0.603 RESID 40 (I): -4.415 0.950 ----- 0.171 1.496 -0.504 RESID 41 (V): -1.672 0.105 ----- 0.127 0.403 0.218 RESID 42 (I): 3.532 0.022 ----- 0.333 -0.026 0.081 RESID 43 (P): ----- 0.194 ----- -0.908 0.033 ----- RESID 44 (I): 6.225 0.496 ----- -0.980 2.522 1.084 RESID 45 (R): -5.635 0.045 ----- -0.361 0.013 0.025 RESID 52 (S): ----- -0.151 ----- 2.043 -1.910 ----- RESID 53 (E): 2.062 0.270 ----- -1.668 1.735 -0.403 RESID 54 (K): 7.892 0.410 ----- 0.123 1.634 0.801 RESID 55 (L): 3.699 0.106 ----- 0.405 1.272 -0.414 RESID 56 (F): 3.036 -0.133 ----- -0.292 -1.245 1.231 RESID 57 (P): ----- -0.291 ----- 1.289 -0.486 ----- RESID 58 (G): 3.187 ----- ----- -0.542 ----- 1.757 RESID 59 (Y): -2.956 0.378 ----- -3.581 -0.422 0.004 RESID 60 (V): -2.178 -0.373 ----- 0.989 -0.761 0.240 RESID 61 (F): 1.128 -0.414 ----- 1.891 -1.567 -0.354 RESID 62 (V): 1.366 0.528 ----- 0.302 -1.627 0.134 RESID 63 (E): 8.021 -0.783 ----- -0.141 -1.169 0.581 RESID 64 (M): 0.420 0.166 ----- 1.323 -0.978 0.993 RESID 65 (I): 4.582 -0.372 ----- 0.256 -0.154 0.005 RESID 66 (M): -5.340 0.492 ----- -2.544 -1.717 -0.706 RESID 67 (N): -1.758 -0.438 ----- -1.011 -1.757 -0.502 RESID 68 (D): ----- -0.144 ----- 0.656 0.037 ----- RESID 69 (E): -0.730 -0.251 ----- 0.869 -0.240 -0.503 RESID 70 (A): 1.460 -0.085 ----- 0.601 2.443 0.388 RESID 71 (Y): -2.012 -0.165 ----- -0.683 0.187 0.679 RESID 72 (N): -1.309 -0.147 ----- 0.339 0.538 0.126 RESID 73 (F): 4.538 -0.334 ----- 0.232 -0.116 0.253 RESID 74 (V): 0.823 -0.090 ----- 0.271 0.646 -0.406 RESID 75 (R): -5.698 -0.127 ----- -0.390 -0.377 -0.049 RESID 76 (S): -1.233 -0.087 ----- 0.907 0.370 -0.434 RESID 77 (V): 2.467 -0.026 ----- -1.475 0.057 -0.904 RESID 78 (P): ----- -0.303 ----- 1.106 -0.222 ----- RESID 79 (Y): -4.538 -0.242 ----- 1.212 -1.108 -0.403 RESID 80 (V): 1.529 -0.409 ----- 1.858 -0.443 0.308 RESID 81 (M): 2.381 0.171 ----- -1.680 0.257 0.344 RESID 82 (G): 0.434 ----- ----- 0.042 ----- -0.072 RESID 83 (F): -0.173 0.227 ----- 0.566 1.022 0.730 RESID 84 (V): 1.931 -0.028 ----- 3.153 -1.276 0.576 RESID 85 (S): 4.356 0.529 ----- 0.942 2.755 0.618 RESID 86 (S): -1.899 0.689 ----- -1.284 0.622 -0.314 RESID 88 (G): ----- ----- ----- 0.388 ----- ----- RESID 89 (Q): -2.241 0.492 ----- -4.181 1.871 -0.632 RESID 90 (P): ----- -0.011 ----- 0.407 -0.889 ----- RESID 91 (V): 4.464 -0.555 ----- 4.131 2.194 0.104 RESID 92 (P): ----- 0.130 ----- -0.209 -0.161 ----- RESID 93 (V): 1.148 -0.054 ----- 0.014 0.698 0.488 RESID 94 (K): -0.376 ----- ----- 0.399 0.341 0.429 RESID 96 (R): ----- 0.105 ----- 0.110 0.102 ----- RESID 97 (E): -2.988 -0.119 ----- 0.301 -0.054 -1.348 RESID 98 (M): -5.108 0.253 ----- -3.060 -1.596 -0.455 RESID 99 (R): -1.233 -0.014 ----- 0.489 0.313 -1.180 RESID 100 (P): ----- -0.458 ----- 0.073 -1.081 ----- RESID 101 (I): -4.915 -0.600 ----- -0.138 -2.058 -1.520 RESID 102 (L): -2.772 -0.030 ----- -0.923 0.344 -0.842 RESID 103 (R): -0.596 0.154 ----- 0.675 0.398 0.328 RESID 104 (L): 2.541 -0.032 ----- 1.159 0.228 1.129 RESID 105 (A): -0.456 0.213 ----- -0.263 0.803 -0.121 RESID 106 (G): -0.701 ----- ----- -0.133 ----- 0.010 RESID 107 (L): -1.625 0.059 ----- -1.081 0.366 0.029 RESID 108 (E): 0.263 -0.161 ----- 0.375 1.924 -0.676 RESID 109 (E): 1.399 ----- ----- ----- ----- -0.082 RESID 110 (Y): -5.210 -0.008 ----- -0.595 -0.047 -0.368 RESID 111 (E): 0.016 0.234 ----- -0.999 1.101 -0.046 RESID 112 (E): 3.480 0.233 ----- 0.352 1.754 0.024 RESID 113 (K): 6.512 0.143 ----- -0.246 -0.965 0.628 RESID 114 (K): 4.411 0.357 ----- -1.115 3.054 -0.814 RESID 115 (K): 3.818 0.056 ----- 0.326 0.399 0.711 RESID 116 (P): ----- 0.221 ----- 0.763 1.761 ----- RESID 117 (V): 0.235 0.534 ----- -2.626 -0.878 0.195 RESID 118 (K): -1.914 0.057 ----- -0.753 0.344 0.852 RESID 119 (V): -1.939 -0.111 ----- 1.530 -1.177 -0.374 RESID 120 (E): -0.314 -0.389 ----- 0.682 -1.441 -0.110 RESID 121 (L): 1.757 -0.121 ----- -0.213 -0.865 -0.320 RESID 122 (G): ----- ----- ----- -0.166 ----- ----- RESID 123 (F): -3.693 -0.371 ----- 1.574 1.479 -0.852 RESID 124 (K): -2.831 0.291 ----- 0.196 0.175 0.219 RESID 125 (V): 1.091 -0.360 ----- 0.807 -0.581 0.081 RESID 126 (G): 0.078 ----- ----- -0.130 ----- -0.482 RESID 127 (D): -1.176 0.106 ----- -0.136 0.198 0.179 RESID 128 (M): -0.662 0.462 ----- -0.581 -0.665 0.260 RESID 129 (V): -10.815 0.488 ----- -1.494 0.249 -0.415 RESID 130 (K): -7.067 -0.286 ----- 0.086 -1.184 -0.011 RESID 131 (I): 2.564 0.329 ----- -0.359 -1.798 -0.313 RESID 132 (I): -0.229 0.256 ----- 0.413 0.160 0.434 RESID 133 (S): -2.533 -0.013 ----- -0.975 -1.947 -0.424 RESID 134 (G): -0.664 ----- ----- -0.093 ----- 0.443 RESID 135 (P): ----- -1.125 ----- 1.037 -0.709 ----- RESID 136 (F): -4.917 -0.801 ----- 1.794 -0.591 0.817 RESID 137 (E): -0.584 -0.672 ----- 0.078 0.471 -0.384 RESID 138 (D): 3.910 -1.342 ----- 2.586 1.229 0.783 RESID 139 (F): -0.169 -0.201 ----- 2.475 -2.300 0.882 RESID 140 (A): -5.522 0.885 ----- -0.860 1.283 -0.450 RESID 141 (G): -3.321 ----- ----- 1.520 ----- -0.395 RESID 142 (V): -2.332 0.291 ----- -0.674 0.662 -0.283 RESID 143 (I): -2.077 -0.305 ----- 0.902 0.921 -0.295 RESID 144 (K): -0.077 0.173 ----- -1.095 -0.394 0.391 RESID 145 (E): -0.972 -0.081 ----- -0.102 0.053 -0.057 RESID 146 (I): 0.785 -0.163 ----- 1.356 1.228 -0.068 RESID 147 (D): -2.273 0.050 ----- -0.770 -0.605 0.048 RESID 148 (P): ----- -0.344 ----- 1.255 0.043 ----- RESID 149 (E): 3.063 0.095 ----- 0.962 1.431 -0.767 RESID 150 (R): -3.366 -0.215 ----- 0.794 -0.892 -0.370 RESID 151 (Q): -1.369 -0.425 ----- 0.130 0.145 -0.268 RESID 152 (E): -3.615 0.044 ----- -1.025 1.140 -0.401 RESID 153 (L): -1.835 -0.167 ----- -0.785 1.562 1.052 RESID 154 (K): -2.458 0.101 ----- -0.807 -0.004 -0.458 RESID 155 (V): 3.877 -0.401 ----- 0.576 -2.020 0.783 RESID 156 (N): -0.460 0.119 ----- -0.025 -0.079 -0.136 RESID 157 (V): -1.668 0.487 ----- -2.390 1.243 -0.345 RESID 158 (T): -2.295 -0.115 ----- -0.153 0.250 0.253 RESID 159 (I): 2.876 0.024 ----- 0.245 0.448 0.557 RESID 160 (F): 2.873 0.251 ----- -0.358 0.896 -0.191 RESID 161 (G): -0.511 ----- ----- 0.148 ----- -0.056 RESID 162 (R): 0.976 0.137 ----- -0.092 -0.169 0.308 RESID 163 (E): 1.848 -0.187 ----- 1.496 -0.593 -0.026 RESID 164 (T): 2.740 0.001 ----- 0.366 1.859 0.356 RESID 165 (P): ----- 0.160 ----- -0.369 0.002 ----- RESID 166 (V): -0.190 -0.155 ----- 0.335 -0.773 0.036 RESID 167 (V): 0.935 0.761 ----- 0.365 0.764 -0.204 RESID 168 (L): 3.089 0.295 ----- 0.336 -0.331 1.124 RESID 169 (H): 3.178 0.216 ----- 1.031 2.417 1.021 RESID 170 (V): -4.173 -0.061 ----- 0.087 -0.500 -0.751 RESID 171 (S): 2.683 0.058 ----- 0.094 1.209 0.039 RESID 172 (E): -1.509 -0.204 ----- 0.871 0.710 0.503 RESID 173 (V): -8.409 1.110 ----- -1.582 0.713 -0.035 RESID 174 (E): -2.543 0.169 ----- 0.623 0.745 -0.223 RESID 175 (K): -0.120 -0.032 ----- 2.429 1.978 0.267 RESID 176 (I): 7.800 0.406 ----- -0.273 2.910 0.224 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 145 Average Difference: 0.131 +/- 3.149 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 174 Average Difference: -0.004 +/- 0.382 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: 1.156 ppm Count: 164 Average Difference: -0.151 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 152 Average Difference: -0.172 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 145 Average Difference: -0.072 +/- 0.574 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.621 -0.321 RESID 2 (A): CA 52.580 52.580 51.905 0.675 RESID 2 (A): CB 19.520 19.520 19.026 0.494 RESID 5 (K): HA 4.020 4.020 4.448 -0.428 RESID 5 (K): CA 57.010 57.010 55.637 1.373 RESID 5 (K): CB 34.070 34.070 34.126 -0.056 RESID 6 (K): N 121.780 121.780 120.406 1.374 RESID 6 (K): HA 4.610 4.610 4.615 -0.005 RESID 6 (K): CA 54.380 54.380 54.422 -0.042 RESID 6 (K): CB 36.280 36.280 36.088 0.192 RESID 6 (K): H 8.200 8.200 7.963 0.236 RESID 7 (W): N 119.830 119.830 118.800 1.030 RESID 7 (W): HA 5.050 5.050 5.038 0.012 RESID 7 (W): CA 57.360 57.360 56.560 0.799 RESID 7 (W): CB 31.110 31.110 30.796 0.314 RESID 7 (W): H 8.560 8.560 8.553 0.007 RESID 8 (Y): N 119.950 119.950 120.755 -0.805 RESID 8 (Y): HA 4.730 4.730 4.963 -0.233 RESID 8 (Y): CA 57.200 57.200 56.167 1.033 RESID 8 (Y): CB 42.050 42.050 42.272 -0.222 RESID 8 (Y): H 9.240 9.240 9.472 -0.232 RESID 9 (I): N 119.610 119.610 120.988 -1.378 RESID 9 (I): HA 4.100 4.100 4.884 -0.784 RESID 9 (I): CA 61.320 61.320 60.584 0.736 RESID 9 (I): CB 38.620 38.620 38.542 0.078 RESID 9 (I): H 9.270 9.270 8.904 0.366 RESID 10 (V): N 128.380 128.380 127.653 0.727 RESID 10 (V): HA 3.800 3.800 4.466 -0.666 RESID 10 (V): CA 61.420 61.420 61.111 0.309 RESID 10 (V): CB 32.900 32.900 32.458 0.442 RESID 10 (V): H 9.000 9.000 8.757 0.243 RESID 11 (L): N 125.330 125.330 128.035 -2.705 RESID 11 (L): HA 5.080 5.080 5.197 -0.117 RESID 11 (L): CA 53.040 53.040 53.902 -0.862 RESID 11 (L): CB 44.240 44.240 42.405 1.835 RESID 11 (L): H 8.190 8.190 8.640 -0.450 RESID 12 (T): N 116.620 116.620 114.536 2.084 RESID 12 (T): HA 4.750 4.750 4.677 0.073 RESID 12 (T): CA 59.740 59.740 60.485 -0.745 RESID 12 (T): CB 70.740 70.740 70.957 -0.217 RESID 12 (T): H 9.150 9.150 8.490 0.660 RESID 13 (M): N 120.640 120.640 120.941 -0.301 RESID 13 (M): HA 4.380 4.380 4.841 -0.461 RESID 13 (M): CA 55.650 55.650 54.882 0.768 RESID 13 (M): CB 33.480 33.480 34.760 -1.280 RESID 13 (M): H 8.280 8.280 8.749 -0.469 RESID 14 (S): HA 4.240 4.240 4.214 0.026 RESID 14 (S): CA 60.050 60.050 60.440 -0.390 RESID 14 (S): CB 62.840 62.840 63.462 -0.622 RESID 15 (G): N 116.580 116.580 113.674 2.906 RESID 15 (G): CA 45.310 45.310 45.161 0.149 RESID 15 (G): H 9.150 9.150 8.597 0.553 RESID 16 (Y): N 119.700 119.700 119.530 0.170 RESID 16 (Y): HA 4.450 4.450 4.749 -0.299 RESID 16 (Y): CA 58.600 58.600 57.545 1.055 RESID 16 (Y): CB 38.030 38.030 39.272 -1.242 RESID 16 (Y): H 8.000 8.000 8.189 -0.189 RESID 17 (E): N 123.180 123.180 122.221 0.959 RESID 17 (E): HA 3.600 3.600 3.913 -0.313 RESID 17 (E): CA 62.540 62.540 60.614 1.926 RESID 17 (E): CB 28.630 28.630 28.733 -0.103 RESID 17 (E): H 10.430 10.430 8.579 1.851 RESID 18 (E): N 116.360 116.360 117.519 -1.159 RESID 18 (E): HA 3.810 3.810 4.063 -0.253 RESID 18 (E): CA 60.820 60.820 59.585 1.235 RESID 18 (E): CB 28.410 28.410 28.783 -0.373 RESID 18 (E): H 9.090 9.090 8.805 0.285 RESID 19 (K): N 119.760 119.760 120.673 -0.913 RESID 19 (K): HA 4.170 4.170 4.036 0.134 RESID 19 (K): CA 58.390 58.390 59.406 -1.016 RESID 19 (K): CB 31.870 31.870 32.191 -0.321 RESID 19 (K): H 7.460 7.460 7.915 -0.455 RESID 20 (V): N 121.290 121.290 120.379 0.911 RESID 20 (V): HA 3.680 3.680 3.785 -0.105 RESID 20 (V): CA 68.080 68.080 67.522 0.558 RESID 20 (V): CB 31.380 31.380 31.919 -0.540 RESID 20 (V): H 8.310 8.310 8.628 -0.318 RESID 21 (K): N 119.620 119.620 119.850 -0.230 RESID 21 (K): HA 3.860 3.860 3.929 -0.070 RESID 21 (K): CA 60.830 60.830 60.101 0.729 RESID 21 (K): CB 33.590 33.590 32.249 1.341 RESID 21 (K): H 7.860 7.860 8.537 -0.677 RESID 22 (E): N 116.940 116.940 119.586 -2.646 RESID 22 (E): HA 4.200 4.200 4.058 0.142 RESID 22 (E): CA 59.100 59.100 59.429 -0.330 RESID 22 (E): CB 30.000 30.000 29.558 0.442 RESID 22 (E): H 8.160 8.160 8.176 -0.016 RESID 23 (N): N 117.540 117.540 118.960 -1.420 RESID 23 (N): HA 4.530 4.530 4.509 0.021 RESID 23 (N): CA 56.150 56.150 56.802 -0.652 RESID 23 (N): CB 39.050 39.050 38.684 0.366 RESID 23 (N): H 8.540 8.540 8.338 0.202 RESID 24 (I): N 121.520 121.520 121.041 0.479 RESID 24 (I): HA 3.660 3.660 3.564 0.096 RESID 24 (I): CA 67.060 67.060 66.227 0.833 RESID 24 (I): CB 38.130 38.130 37.758 0.372 RESID 24 (I): H 8.800 8.800 8.557 0.243 RESID 25 (E): N 118.660 118.660 120.162 -1.502 RESID 25 (E): HA 3.890 3.890 3.831 0.059 RESID 25 (E): CA 60.510 60.510 59.793 0.717 RESID 25 (E): CB 29.360 29.360 29.493 -0.133 RESID 25 (E): H 8.290 8.290 7.831 0.459 RESID 26 (K): N 118.220 118.220 118.583 -0.363 RESID 26 (K): HA 4.200 4.200 4.115 0.085 RESID 26 (K): CA 59.100 59.100 58.803 0.297 RESID 26 (K): CB 32.570 32.570 32.652 -0.082 RESID 26 (K): H 8.650 8.650 7.566 1.084 RESID 27 (K): N 121.810 121.810 120.953 0.857 RESID 27 (K): HA 4.260 4.260 4.032 0.228 RESID 27 (K): CA 59.520 59.520 58.885 0.635 RESID 27 (K): CB 32.950 32.950 32.065 0.885 RESID 27 (K): H 8.000 8.000 8.377 -0.377 RESID 28 (V): N 122.370 122.370 116.691 5.679 RESID 28 (V): HA 3.660 3.660 3.974 -0.314 RESID 28 (V): CA 67.060 67.060 64.608 2.452 RESID 28 (V): CB 31.940 31.940 32.167 -0.227 RESID 28 (V): H 8.710 8.710 7.792 0.918 RESID 29 (E): N 118.960 118.960 121.809 -2.849 RESID 29 (E): HA 4.050 4.050 4.026 0.024 RESID 29 (E): CA 59.150 59.150 59.166 -0.016 RESID 29 (E): CB 29.850 29.850 29.250 0.600 RESID 29 (E): H 7.640 7.640 7.571 0.069 RESID 30 (A): N 119.820 119.820 120.323 -0.503 RESID 30 (A): HA 4.260 4.260 4.154 0.106 RESID 30 (A): CA 54.570 54.570 54.512 0.058 RESID 30 (A): CB 19.290 19.290 18.692 0.598 RESID 30 (A): H 8.250 8.250 7.972 0.278 RESID 31 (T): N 106.190 106.190 108.699 -2.509 RESID 31 (T): HA 4.400 4.400 4.172 0.228 RESID 31 (T): CA 62.780 62.780 62.122 0.658 RESID 31 (T): CB 71.500 71.500 69.470 2.030 RESID 31 (T): H 7.970 7.970 7.580 0.390 RESID 32 (G): CA 46.330 46.330 45.488 0.842 RESID 33 (I): N 119.090 119.090 123.439 -4.349 RESID 33 (I): HA 4.230 4.230 3.834 0.396 RESID 33 (I): CA 61.220 61.220 61.306 -0.086 RESID 33 (I): CB 37.120 37.120 35.922 1.198 RESID 33 (I): H 7.490 7.490 7.335 0.155 RESID 34 (K): N 123.550 123.550 123.860 -0.310 RESID 34 (K): HA 4.270 4.270 4.224 0.045 RESID 34 (K): CA 57.300 57.300 57.851 -0.551 RESID 34 (K): CB 33.170 33.170 32.326 0.844 RESID 34 (K): H 7.880 7.880 8.065 -0.185 RESID 35 (N): HA 4.540 4.540 4.721 -0.181 RESID 35 (N): CA 54.190 54.190 53.947 0.242 RESID 35 (N): CB 37.990 37.990 38.432 -0.442 RESID 36 (L): N 117.980 117.980 120.061 -2.081 RESID 36 (L): HA 4.370 4.370 4.362 0.008 RESID 36 (L): CA 56.410 56.410 56.952 -0.542 RESID 36 (L): CB 43.880 43.880 42.503 1.377 RESID 36 (L): H 7.640 7.640 7.303 0.337 RESID 37 (V): N 116.140 116.140 116.365 -0.225 RESID 37 (V): HA 4.310 4.310 3.933 0.377 RESID 37 (V): CA 61.400 61.400 62.096 -0.696 RESID 37 (V): CB 34.360 34.360 31.685 2.675 RESID 37 (V): H 7.430 7.430 7.180 0.250 RESID 38 (G): N 116.760 116.760 114.174 2.586 RESID 38 (G): CA 44.770 44.770 44.274 0.496 RESID 38 (G): H 9.100 9.100 8.796 0.304 RESID 39 (R): N 126.690 126.690 120.454 6.236 RESID 39 (R): HA 4.220 4.220 4.541 -0.321 RESID 39 (R): CA 57.320 57.320 55.580 1.740 RESID 39 (R): CB 32.400 32.400 31.757 0.643 RESID 39 (R): H 8.600 8.600 8.058 0.542 RESID 40 (I): N 117.670 117.670 122.448 -4.778 RESID 40 (I): HA 5.310 5.310 4.651 0.659 RESID 40 (I): CA 60.750 60.750 60.406 0.344 RESID 40 (I): CB 41.290 41.290 40.156 1.134 RESID 40 (I): H 7.920 7.920 8.501 -0.581 RESID 41 (V): N 125.420 125.420 121.521 3.899 RESID 41 (V): HA 4.640 4.640 4.796 -0.156 RESID 41 (V): CA 61.130 61.130 59.922 1.208 RESID 41 (V): CB 36.670 36.670 35.700 0.970 RESID 41 (V): H 9.720 9.720 9.395 0.325 RESID 42 (I): N 125.680 125.680 119.841 5.839 RESID 42 (I): HA 4.820 4.820 4.816 0.004 RESID 42 (I): CA 58.340 58.340 58.036 0.304 RESID 42 (I): CB 40.300 40.300 40.808 -0.508 RESID 42 (I): H 8.610 8.610 8.464 0.146 RESID 43 (P): HA 4.600 4.600 4.639 -0.039 RESID 43 (P): CA 63.130 63.130 65.180 -2.050 RESID 43 (P): CB 31.770 31.770 31.904 -0.134 RESID 44 (I): N 123.410 123.410 115.106 8.304 RESID 44 (I): HA 4.750 4.750 4.320 0.430 RESID 44 (I): CA 59.740 59.740 61.628 -1.888 RESID 44 (I): CB 41.360 41.360 38.026 3.334 RESID 44 (I): H 8.530 8.530 7.874 0.656 RESID 45 (R): N 122.390 122.390 121.944 0.446 RESID 45 (R): HA 4.380 4.380 4.120 0.260 RESID 45 (R): CA 56.360 56.360 57.834 -1.474 RESID 45 (R): CB 31.700 31.700 30.363 1.337 RESID 45 (R): H 8.440 8.440 7.655 0.785 RESID 52 (S): HA 4.510 4.510 4.562 -0.052 RESID 52 (S): CA 58.340 58.340 57.237 1.103 RESID 52 (S): CB 64.070 64.070 65.084 -1.014 RESID 53 (E): N 122.640 122.640 121.762 0.878 RESID 53 (E): HA 4.430 4.430 4.427 0.003 RESID 53 (E): CA 55.810 55.810 55.308 0.502 RESID 53 (E): CB 31.680 31.680 32.429 -0.749 RESID 53 (E): H 8.200 8.200 8.374 -0.174 RESID 54 (K): N 123.670 123.670 118.717 4.953 RESID 54 (K): HA 4.390 4.390 4.026 0.364 RESID 54 (K): CA 56.710 56.710 56.875 -0.165 RESID 54 (K): CB 32.040 32.040 30.080 1.960 RESID 54 (K): H 8.480 8.480 8.867 -0.387 RESID 55 (L): N 124.190 124.190 119.673 4.517 RESID 55 (L): HA 3.850 3.850 3.947 -0.097 RESID 55 (L): CA 57.230 57.230 56.336 0.894 RESID 55 (L): CB 43.730 43.730 42.647 1.083 RESID 55 (L): H 7.450 7.450 7.947 -0.497 RESID 56 (F): N 115.250 115.250 114.369 0.881 RESID 56 (F): HA 4.760 4.760 4.766 -0.006 RESID 56 (F): CA 53.950 53.950 54.438 -0.488 RESID 56 (F): CB 39.520 39.520 40.746 -1.226 RESID 56 (F): H 8.940 8.940 7.660 1.280 RESID 57 (P): HA 4.230 4.230 4.706 -0.476 RESID 57 (P): CA 64.460 64.460 63.085 1.375 RESID 57 (P): CB 31.570 31.570 32.144 -0.574 RESID 58 (G): N 114.370 114.370 110.312 4.058 RESID 58 (G): CA 45.470 45.470 45.909 -0.439 RESID 58 (G): H 10.660 10.660 8.715 1.945 RESID 59 (Y): N 118.230 118.230 120.737 -2.507 RESID 59 (Y): HA 5.220 5.220 4.794 0.426 RESID 59 (Y): CA 54.540 54.540 57.634 -3.094 RESID 59 (Y): CB 39.190 39.190 39.698 -0.508 RESID 59 (Y): H 7.760 7.760 7.622 0.138 RESID 60 (V): N 120.900 120.900 121.942 -1.042 RESID 60 (V): HA 4.180 4.180 4.206 -0.026 RESID 60 (V): CA 62.380 62.380 60.260 2.120 RESID 60 (V): CB 34.570 34.570 35.359 -0.789 RESID 60 (V): H 8.790 8.790 8.256 0.534 RESID 61 (F): N 127.100 127.100 125.121 1.979 RESID 61 (F): HA 5.090 5.090 5.468 -0.378 RESID 61 (F): CA 58.240 58.240 56.673 1.567 RESID 61 (F): CB 39.400 39.400 40.962 -1.562 RESID 61 (F): H 8.490 8.490 8.340 0.150 RESID 62 (V): N 123.500 123.500 121.420 2.080 RESID 62 (V): HA 4.950 4.950 4.566 0.384 RESID 62 (V): CA 61.300 61.300 60.888 0.412 RESID 62 (V): CB 35.450 35.450 36.342 -0.892 RESID 62 (V): H 9.430 9.430 9.406 0.024 RESID 63 (E): N 132.530 132.530 126.005 6.525 RESID 63 (E): HA 4.390 4.390 5.041 -0.651 RESID 63 (E): CA 53.970 53.970 54.239 -0.269 RESID 63 (E): CB 29.750 29.750 31.109 -1.359 RESID 63 (E): H 8.410 8.410 7.765 0.645 RESID 64 (M): N 121.990 121.990 121.908 0.082 RESID 64 (M): HA 5.200 5.200 5.032 0.168 RESID 64 (M): CA 55.670 55.670 54.219 1.451 RESID 64 (M): CB 36.650 36.650 37.982 -1.332 RESID 64 (M): H 9.690 9.690 8.583 1.107 RESID 65 (I): N 121.320 121.320 118.032 3.288 RESID 65 (I): HA 4.200 4.200 4.559 -0.359 RESID 65 (I): CA 60.660 60.660 60.522 0.138 RESID 65 (I): CB 38.520 38.520 39.358 -0.839 RESID 65 (I): H 8.040 8.040 8.249 -0.209 RESID 66 (M): N 123.000 123.000 124.055 -1.055 RESID 66 (M): HA 4.800 4.800 4.484 0.316 RESID 66 (M): CA 52.940 52.940 55.023 -2.083 RESID 66 (M): CB 29.770 29.770 32.399 -2.629 RESID 66 (M): H 7.980 7.980 8.540 -0.560 RESID 67 (N): N 123.240 123.240 120.231 3.009 RESID 67 (N): HA 4.590 4.590 4.764 -0.174 RESID 67 (N): CA 51.180 51.180 53.053 -1.873 RESID 67 (N): CB 38.750 38.750 40.650 -1.900 RESID 67 (N): H 7.450 7.450 8.110 -0.660 RESID 68 (D): HA 4.320 4.320 4.380 -0.060 RESID 68 (D): CA 58.170 58.170 57.410 0.760 RESID 68 (D): CB 40.670 40.670 40.753 -0.083 RESID 69 (E): N 119.550 119.550 119.032 0.518 RESID 69 (E): HA 4.050 4.050 3.956 0.094 RESID 69 (E): CA 59.840 59.840 59.001 0.839 RESID 69 (E): CB 29.210 29.210 29.194 0.016 RESID 69 (E): H 8.100 8.100 8.706 -0.606 RESID 70 (A): N 123.570 123.570 123.087 0.483 RESID 70 (A): HA 3.960 3.960 4.385 -0.425 RESID 70 (A): CA 55.460 55.460 55.004 0.456 RESID 70 (A): CB 20.210 20.210 17.940 2.270 RESID 70 (A): H 8.670 8.670 8.029 0.641 RESID 71 (Y): N 117.620 117.620 119.687 -2.067 RESID 71 (Y): HA 3.860 3.860 4.045 -0.185 RESID 71 (Y): CA 61.760 61.760 62.658 -0.898 RESID 71 (Y): CB 38.710 38.710 38.552 0.158 RESID 71 (Y): H 8.520 8.520 8.843 -0.323 RESID 72 (N): N 116.000 116.000 115.478 0.522 RESID 72 (N): HA 4.240 4.240 4.295 -0.055 RESID 72 (N): CA 56.370 56.370 55.928 0.441 RESID 72 (N): CB 38.560 38.560 38.340 0.220 RESID 72 (N): H 8.200 8.200 7.746 0.454 RESID 73 (F): N 121.670 121.670 116.324 5.346 RESID 73 (F): HA 4.100 4.100 4.396 -0.296 RESID 73 (F): CA 61.320 61.320 59.606 1.714 RESID 73 (F): CB 39.470 39.470 39.552 -0.082 RESID 73 (F): H 8.200 8.200 7.382 0.818 RESID 74 (V): N 117.970 117.970 117.824 0.146 RESID 74 (V): HA 3.530 3.530 3.764 -0.234 RESID 74 (V): CA 66.510 66.510 66.232 0.278 RESID 74 (V): CB 32.350 32.350 31.821 0.529 RESID 74 (V): H 7.980 7.980 8.539 -0.559 RESID 75 (R): N 115.600 115.600 120.079 -4.479 RESID 75 (R): HA 3.780 3.780 3.880 -0.100 RESID 75 (R): CA 57.780 57.780 58.164 -0.384 RESID 75 (R): CB 29.070 29.070 29.025 0.045 RESID 75 (R): H 8.360 8.360 8.102 0.258 RESID 76 (S): N 109.450 109.450 112.103 -2.653 RESID 76 (S): HA 4.290 4.290 4.494 -0.204 RESID 76 (S): CA 58.560 58.560 58.690 -0.129 RESID 76 (S): CB 63.860 63.860 63.870 -0.010 RESID 76 (S): H 7.160 7.160 8.041 -0.881 RESID 77 (V): N 127.930 127.930 124.011 3.919 RESID 77 (V): HA 3.980 3.980 4.311 -0.331 RESID 77 (V): CA 61.160 61.160 58.872 2.288 RESID 77 (V): CB 32.100 32.100 33.396 -1.296 RESID 77 (V): H 7.350 7.350 7.925 -0.575 RESID 78 (P): HA 3.940 3.940 4.166 -0.226 RESID 78 (P): CA 64.500 64.500 63.480 1.020 RESID 78 (P): CB 31.420 31.420 31.593 -0.173 RESID 79 (Y): N 110.660 110.660 114.716 -4.056 RESID 79 (Y): HA 3.810 3.810 4.064 -0.254 RESID 79 (Y): CA 60.350 60.350 58.612 1.738 RESID 79 (Y): CB 35.570 35.570 36.293 -0.723 RESID 79 (Y): H 7.820 7.820 8.075 -0.255 RESID 80 (V): N 121.530 121.530 119.919 1.611 RESID 80 (V): HA 3.800 3.800 4.266 -0.466 RESID 80 (V): CA 64.720 64.720 61.302 3.418 RESID 80 (V): CB 31.480 31.480 32.571 -1.091 RESID 80 (V): H 7.700 7.700 7.220 0.480 RESID 81 (M): N 126.560 126.560 126.805 -0.245 RESID 81 (M): HA 4.550 4.550 4.444 0.106 RESID 81 (M): CA 55.450 55.450 57.015 -1.565 RESID 81 (M): CB 33.710 33.710 33.441 0.269 RESID 81 (M): H 9.140 9.140 8.296 0.845 RESID 82 (G): N 104.840 104.840 104.295 0.545 RESID 82 (G): CA 44.300 44.300 44.450 -0.150 RESID 82 (G): H 7.170 7.170 7.190 -0.020 RESID 83 (F): N 117.510 117.510 118.027 -0.517 RESID 83 (F): HA 5.530 5.530 5.045 0.485 RESID 83 (F): CA 56.240 56.240 56.139 0.101 RESID 83 (F): CB 43.050 43.050 42.715 0.335 RESID 83 (F): H 8.540 8.540 8.138 0.402 RESID 84 (V): N 124.460 124.460 123.093 1.367 RESID 84 (V): HA 3.990 3.990 4.062 -0.072 RESID 84 (V): CA 66.380 66.380 63.618 2.762 RESID 84 (V): CB 31.200 31.200 31.674 -0.474 RESID 84 (V): H 8.670 8.670 8.156 0.514 RESID 85 (S): N 125.090 125.090 121.554 3.536 RESID 85 (S): HA 5.290 5.290 4.658 0.632 RESID 85 (S): CA 58.750 58.750 57.773 0.977 RESID 85 (S): CB 67.990 67.990 65.347 2.643 RESID 85 (S): H 8.610 8.610 7.983 0.627 RESID 86 (S): N 115.890 115.890 118.072 -2.182 RESID 86 (S): HA 5.290 5.290 4.612 0.678 RESID 86 (S): CA 57.760 57.760 59.316 -1.556 RESID 86 (S): CB 64.280 64.280 63.674 0.606 RESID 86 (S): H 8.580 8.580 8.889 -0.309 RESID 88 (G): CA 44.930 44.930 44.344 0.586 RESID 89 (Q): N 118.410 118.410 120.809 -2.399 RESID 89 (Q): HA 4.860 4.860 4.209 0.651 RESID 89 (Q): CA 52.360 52.360 55.917 -3.557 RESID 89 (Q): CB 30.650 30.650 28.754 1.896 RESID 89 (Q): H 7.470 7.470 8.056 -0.586 RESID 90 (P): HA 4.520 4.520 4.691 -0.171 RESID 90 (P): CA 62.940 62.940 62.563 0.376 RESID 90 (P): CB 31.710 31.710 32.416 -0.706 RESID 91 (V): N 120.070 120.070 116.110 3.960 RESID 91 (V): HA 4.200 4.200 4.831 -0.631 RESID 91 (V): CA 62.090 62.090 58.552 3.538 RESID 91 (V): CB 33.740 33.740 31.863 1.877 RESID 91 (V): H 8.110 8.110 7.840 0.270 RESID 92 (P): HA 4.420 4.420 4.236 0.184 RESID 92 (P): CA 61.770 61.770 62.261 -0.492 RESID 92 (P): CB 31.850 31.850 32.331 -0.481 RESID 93 (V): N 123.550 123.550 121.509 2.041 RESID 93 (V): HA 3.930 3.930 4.106 -0.176 RESID 93 (V): CA 62.560 62.560 62.106 0.454 RESID 93 (V): CB 32.400 32.400 32.511 -0.111 RESID 93 (V): H 8.790 8.790 8.011 0.779 RESID 94 (K): N 127.710 127.710 124.779 2.931 RESID 94 (K): CA 57.100 57.100 56.131 0.969 RESID 94 (K): CB 33.260 33.260 33.265 -0.005 RESID 94 (K): H 8.970 8.970 8.386 0.584 RESID 96 (R): HA 4.090 4.090 3.998 0.092 RESID 96 (R): CA 58.850 58.850 58.756 0.094 RESID 96 (R): CB 30.120 30.120 30.002 0.118 RESID 97 (E): N 115.180 115.180 116.739 -1.559 RESID 97 (E): HA 4.160 4.160 4.334 -0.174 RESID 97 (E): CA 58.800 58.800 57.906 0.894 RESID 97 (E): CB 30.040 30.040 30.252 -0.212 RESID 97 (E): H 7.040 7.040 7.864 -0.824 RESID 98 (M): N 112.910 112.910 119.045 -6.135 RESID 98 (M): HA 4.650 4.650 4.093 0.557 RESID 98 (M): CA 53.180 53.180 58.390 -5.210 RESID 98 (M): CB 30.440 30.440 32.523 -2.083 RESID 98 (M): H 7.410 7.410 8.149 -0.739 RESID 99 (R): N 120.580 120.580 120.473 0.107 RESID 99 (R): HA 3.930 3.930 4.254 -0.324 RESID 99 (R): CA 62.380 62.380 60.886 1.494 RESID 99 (R): CB 28.580 28.580 27.489 1.091 RESID 99 (R): H 7.330 7.330 8.738 -1.408 RESID 100 (P): HA 3.870 3.870 4.226 -0.356 RESID 100 (P): CA 65.550 65.550 65.184 0.366 RESID 100 (P): CB 30.480 30.480 31.165 -0.685 RESID 101 (I): N 114.020 114.020 118.796 -4.776 RESID 101 (I): HA 3.250 3.250 3.862 -0.612 RESID 101 (I): CA 62.640 62.640 62.477 0.163 RESID 101 (I): CB 34.990 34.990 36.762 -1.772 RESID 101 (I): H 6.300 6.300 7.031 -0.731 RESID 102 (L): N 117.890 117.890 120.227 -2.337 RESID 102 (L): HA 3.720 3.720 3.733 -0.013 RESID 102 (L): CA 57.900 57.900 58.546 -0.646 RESID 102 (L): CB 41.350 41.350 40.970 0.380 RESID 102 (L): H 8.050 8.050 8.646 -0.596 RESID 103 (R): N 118.240 118.240 118.839 -0.599 RESID 103 (R): HA 4.420 4.420 3.959 0.461 RESID 103 (R): CA 60.080 60.080 59.264 0.816 RESID 103 (R): CB 30.460 30.460 29.719 0.741 RESID 103 (R): H 8.330 8.330 7.791 0.539 RESID 104 (L): N 121.960 121.960 119.401 2.559 RESID 104 (L): HA 4.100 4.100 4.244 -0.144 RESID 104 (L): CA 58.130 58.130 57.290 0.840 RESID 104 (L): CB 42.470 42.470 42.415 0.055 RESID 104 (L): H 8.550 8.550 7.414 1.136 RESID 105 (A): N 117.500 117.500 118.301 -0.801 RESID 105 (A): HA 4.480 4.480 4.254 0.226 RESID 105 (A): CA 52.210 52.210 52.365 -0.155 RESID 105 (A): CB 20.010 20.010 19.287 0.723 RESID 105 (A): H 7.810 7.810 7.998 -0.188 RESID 106 (G): N 105.720 105.720 105.623 0.097 RESID 106 (G): CA 45.840 45.840 46.054 -0.214 RESID 106 (G): H 7.610 7.610 7.485 0.125 RESID 107 (L): N 118.210 118.210 119.886 -1.676 RESID 107 (L): HA 4.420 4.420 4.312 0.108 RESID 107 (L): CA 55.310 55.310 56.519 -1.208 RESID 107 (L): CB 43.160 43.160 42.580 0.581 RESID 107 (L): H 8.140 8.140 8.112 0.028 RESID 108 (E): N 118.980 118.980 117.714 1.266 RESID 108 (E): HA 4.370 4.370 4.485 -0.115 RESID 108 (E): CA 55.640 55.640 55.330 0.310 RESID 108 (E): CB 33.760 33.760 31.605 2.155 RESID 108 (E): H 7.000 7.000 7.684 -0.684 RESID 109 (E): N 126.820 126.820 124.637 2.183 RESID 109 (E): H 8.650 8.650 8.671 -0.021 RESID 110 (Y): N 117.680 117.680 122.105 -4.425 RESID 110 (Y): HA 4.830 4.830 4.893 -0.063 RESID 110 (Y): CA 56.080 56.080 56.972 -0.892 RESID 110 (Y): CB 39.420 39.420 39.027 0.393 RESID 110 (Y): H 7.920 7.920 8.219 -0.299 RESID 111 (E): N 120.850 120.850 121.465 -0.615 RESID 111 (E): HA 4.430 4.430 4.285 0.145 RESID 111 (E): CA 54.840 54.840 55.228 -0.388 RESID 111 (E): CB 31.770 31.770 30.672 1.098 RESID 111 (E): H 8.500 8.500 8.591 -0.091 RESID 112 (E): N 125.130 125.130 120.825 4.305 RESID 112 (E): HA 4.330 4.330 4.497 -0.167 RESID 112 (E): CA 57.150 57.150 55.475 1.675 RESID 112 (E): CB 30.920 30.920 31.214 -0.294 RESID 112 (E): H 8.660 8.660 8.228 0.432 RESID 113 (K): N 125.310 125.310 123.136 2.174 RESID 113 (K): HA 4.540 4.540 4.203 0.337 RESID 113 (K): CA 55.470 55.470 57.435 -1.966 RESID 113 (K): CB 33.290 33.290 32.342 0.948 RESID 113 (K): H 8.600 8.600 8.666 -0.066 RESID 114 (K): N 120.070 120.070 123.364 -3.294 RESID 114 (K): HA 4.290 4.290 4.236 0.054 RESID 114 (K): CA 56.700 56.700 57.019 -0.319 RESID 114 (K): CB 33.650 33.650 32.641 1.009 RESID 114 (K): H 7.670 7.670 8.506 -0.836 RESID 115 (K): N 123.550 123.550 119.974 3.576 RESID 115 (K): HA 4.700 4.700 4.671 0.029 RESID 115 (K): CA 53.880 53.880 52.997 0.883 RESID 115 (K): CB 33.340 33.340 32.071 1.269 RESID 115 (K): H 8.650 8.650 7.691 0.959 RESID 116 (P): HA 4.620 4.620 4.449 0.171 RESID 116 (P): CA 63.190 63.190 62.919 0.272 RESID 116 (P): CB 33.720 33.720 32.351 1.369 RESID 117 (V): N 123.520 123.520 122.555 0.965 RESID 117 (V): HA 4.890 4.890 4.307 0.583 RESID 117 (V): CA 58.080 58.080 60.568 -2.488 RESID 117 (V): CB 34.620 34.620 34.789 -0.169 RESID 117 (V): H 8.240 8.240 8.240 0.000 RESID 118 (K): N 126.560 126.560 126.609 -0.049 RESID 118 (K): HA 4.500 4.500 4.557 -0.057 RESID 118 (K): CA 55.410 55.410 55.636 -0.226 RESID 118 (K): CB 33.540 33.540 33.126 0.414 RESID 118 (K): H 9.140 9.140 8.370 0.770 RESID 119 (V): N 119.320 119.320 124.548 -5.228 RESID 119 (V): HA 4.150 4.150 4.309 -0.159 RESID 119 (V): CA 62.170 62.170 61.539 0.631 RESID 119 (V): CB 33.410 33.410 33.298 0.112 RESID 119 (V): H 7.850 7.850 8.543 -0.693 RESID 120 (E): N 122.780 122.780 123.664 -0.884 RESID 120 (E): HA 4.280 4.280 4.656 -0.376 RESID 120 (E): CA 56.130 56.130 55.632 0.498 RESID 120 (E): CB 30.150 30.150 31.312 -1.162 RESID 120 (E): H 8.250 8.250 8.584 -0.334 RESID 121 (L): N 124.100 124.100 121.460 2.640 RESID 121 (L): HA 4.220 4.220 4.189 0.031 RESID 121 (L): CA 55.410 55.410 54.370 1.040 RESID 121 (L): CB 42.390 42.390 43.209 -0.819 RESID 121 (L): H 8.150 8.150 8.337 -0.187 RESID 122 (G): CA 45.750 45.750 45.699 0.051 RESID 123 (F): N 117.520 117.520 123.490 -5.970 RESID 123 (F): HA 4.700 4.700 4.406 0.294 RESID 123 (F): CA 57.200 57.200 56.656 0.544 RESID 123 (F): CB 42.130 42.130 40.308 1.822 RESID 123 (F): H 7.140 7.140 7.566 -0.426 RESID 124 (K): N 120.210 120.210 120.699 -0.489 RESID 124 (K): HA 4.590 4.590 4.644 -0.054 RESID 124 (K): CA 54.380 54.380 54.730 -0.350 RESID 124 (K): CB 35.890 35.890 35.928 -0.038 RESID 124 (K): H 8.910 8.910 8.271 0.639 RESID 125 (V): N 120.870 120.870 121.484 -0.614 RESID 125 (V): HA 3.260 3.260 3.683 -0.423 RESID 125 (V): CA 65.800 65.800 63.833 1.967 RESID 125 (V): CB 31.390 31.390 30.821 0.569 RESID 125 (V): H 8.280 8.280 8.466 -0.186 RESID 126 (G): N 116.260 116.260 116.302 -0.042 RESID 126 (G): CA 44.670 44.670 44.946 -0.276 RESID 126 (G): H 8.930 8.930 9.349 -0.419 RESID 127 (D): N 121.210 121.210 122.126 -0.916 RESID 127 (D): HA 4.640 4.640 4.498 0.142 RESID 127 (D): CA 55.500 55.500 55.882 -0.382 RESID 127 (D): CB 41.760 41.760 41.329 0.431 RESID 127 (D): H 7.970 7.970 7.727 0.243 RESID 128 (M): N 120.470 120.470 120.530 -0.060 RESID 128 (M): HA 5.190 5.190 4.825 0.365 RESID 128 (M): CA 54.540 54.540 55.592 -1.052 RESID 128 (M): CB 33.620 33.620 34.708 -1.088 RESID 128 (M): H 8.650 8.650 8.511 0.139 RESID 129 (V): N 114.560 114.560 119.797 -5.237 RESID 129 (V): HA 5.110 5.110 4.862 0.248 RESID 129 (V): CA 58.300 58.300 58.983 -0.682 RESID 129 (V): CB 35.920 35.920 35.085 0.835 RESID 129 (V): H 8.880 8.880 8.915 -0.035 RESID 130 (K): N 120.350 120.350 125.336 -4.986 RESID 130 (K): HA 4.740 4.740 4.874 -0.134 RESID 130 (K): CA 54.570 54.570 54.776 -0.206 RESID 130 (K): CB 34.950 34.950 35.042 -0.092 RESID 130 (K): H 9.050 9.050 7.995 1.055 RESID 131 (I): N 127.180 127.180 124.244 2.936 RESID 131 (I): HA 4.330 4.330 3.930 0.400 RESID 131 (I): CA 62.590 62.590 62.853 -0.263 RESID 131 (I): CB 37.370 37.370 39.112 -1.742 RESID 131 (I): H 8.980 8.980 9.108 -0.128 RESID 132 (I): N 120.530 120.530 115.958 4.572 RESID 132 (I): HA 4.770 4.770 4.482 0.288 RESID 132 (I): CA 60.670 60.670 60.710 -0.040 RESID 132 (I): CB 39.030 39.030 39.972 -0.942 RESID 132 (I): H 8.670 8.670 9.001 -0.331 RESID 133 (S): N 112.190 112.190 115.208 -3.018 RESID 133 (S): HA 4.910 4.910 4.839 0.071 RESID 133 (S): CA 56.580 56.580 57.585 -1.005 RESID 133 (S): CB 64.760 64.760 66.327 -1.567 RESID 133 (S): H 7.250 7.250 7.667 -0.417 RESID 134 (G): N 111.110 111.110 112.355 -1.245 RESID 134 (G): CA 44.850 44.850 44.803 0.047 RESID 134 (G): H 9.220 9.220 8.342 0.878 RESID 135 (P): HA 3.380 3.380 4.008 -0.628 RESID 135 (P): CA 65.420 65.420 64.574 0.846 RESID 135 (P): CB 31.410 31.410 31.759 -0.349 RESID 136 (F): N 111.160 111.160 115.451 -4.291 RESID 136 (F): HA 4.000 4.000 4.705 -0.705 RESID 136 (F): CA 58.190 58.190 56.948 1.242 RESID 136 (F): CB 38.040 38.040 38.755 -0.715 RESID 136 (F): H 8.850 8.850 8.141 0.709 RESID 137 (E): N 120.490 120.490 120.531 -0.041 RESID 137 (E): HA 3.360 3.360 3.953 -0.593 RESID 137 (E): CA 58.850 58.850 58.692 0.158 RESID 137 (E): CB 30.110 30.110 29.824 0.286 RESID 137 (E): H 7.020 7.020 7.329 -0.309 RESID 138 (D): N 120.360 120.360 120.882 -0.522 RESID 138 (D): HA 2.960 2.960 4.315 -1.355 RESID 138 (D): CA 58.280 58.280 55.729 2.551 RESID 138 (D): CB 40.260 40.260 40.076 0.184 RESID 138 (D): H 9.180 9.180 8.280 0.900 RESID 139 (F): N 120.410 120.410 119.358 1.052 RESID 139 (F): HA 4.500 4.500 4.709 -0.209 RESID 139 (F): CA 59.230 59.230 56.783 2.447 RESID 139 (F): CB 39.830 39.830 42.471 -2.642 RESID 139 (F): H 8.550 8.550 7.511 1.039 RESID 140 (A): N 121.810 121.810 126.990 -5.180 RESID 140 (A): HA 5.450 5.450 4.523 0.927 RESID 140 (A): CA 50.380 50.380 51.357 -0.977 RESID 140 (A): CB 21.920 21.920 20.320 1.600 RESID 140 (A): H 8.300 8.300 8.645 -0.345 RESID 141 (G): N 105.320 105.320 109.040 -3.720 RESID 141 (G): CA 45.850 45.850 44.744 1.106 RESID 141 (G): H 8.760 8.760 8.811 -0.051 RESID 142 (V): N 117.750 117.750 119.523 -1.773 RESID 142 (V): HA 4.950 4.950 4.669 0.281 RESID 142 (V): CA 59.900 59.900 59.592 0.308 RESID 142 (V): CB 35.140 35.140 34.920 0.220 RESID 142 (V): H 7.710 7.710 8.483 -0.773 RESID 143 (I): N 125.750 125.750 127.245 -1.495 RESID 143 (I): HA 3.830 3.830 4.044 -0.214 RESID 143 (I): CA 63.850 63.850 62.930 0.920 RESID 143 (I): CB 38.010 38.010 37.077 0.933 RESID 143 (I): H 8.950 8.950 8.997 -0.047 RESID 144 (K): N 129.890 129.890 130.373 -0.483 RESID 144 (K): HA 4.550 4.550 4.340 0.210 RESID 144 (K): CA 55.470 55.470 56.798 -1.328 RESID 144 (K): CB 33.700 33.700 34.048 -0.348 RESID 144 (K): H 9.460 9.460 8.836 0.624 RESID 145 (E): N 116.400 116.400 118.365 -1.965 RESID 145 (E): HA 4.510 4.510 4.565 -0.055 RESID 145 (E): CA 55.370 55.370 55.386 -0.017 RESID 145 (E): CB 34.530 34.530 33.851 0.679 RESID 145 (E): H 7.690 7.690 7.710 -0.020 RESID 146 (I): N 121.680 121.680 119.147 2.533 RESID 146 (I): HA 4.390 4.390 4.770 -0.380 RESID 146 (I): CA 61.130 61.130 59.052 2.078 RESID 146 (I): CB 41.670 41.670 40.670 1.000 RESID 146 (I): H 8.600 8.600 8.499 0.101 RESID 147 (D): N 126.170 126.170 127.997 -1.827 RESID 147 (D): HA 5.280 5.280 5.256 0.024 RESID 147 (D): CA 50.150 50.150 50.294 -0.144 RESID 147 (D): CB 42.160 42.160 43.361 -1.201 RESID 147 (D): H 8.750 8.750 8.674 0.076 RESID 148 (P): HA 4.280 4.280 4.426 -0.146 RESID 148 (P): CA 64.430 64.430 63.266 1.165 RESID 148 (P): CB 32.390 32.390 32.443 -0.053 RESID 149 (E): N 118.410 118.410 114.580 3.830 RESID 149 (E): HA 4.200 4.200 4.060 0.140 RESID 149 (E): CA 59.100 59.100 58.426 0.673 RESID 149 (E): CB 29.750 29.750 28.492 1.258 RESID 149 (E): H 8.040 8.040 8.945 -0.905 RESID 150 (R): N 116.020 116.020 117.765 -1.745 RESID 150 (R): HA 4.290 4.290 4.568 -0.278 RESID 150 (R): CA 56.190 56.190 55.450 0.740 RESID 150 (R): CB 30.960 30.960 31.737 -0.777 RESID 150 (R): H 7.280 7.280 7.607 -0.327 RESID 151 (Q): N 114.990 114.990 115.650 -0.660 RESID 151 (Q): HA 3.590 3.590 4.024 -0.434 RESID 151 (Q): CA 57.040 57.040 56.489 0.551 RESID 151 (Q): CB 26.010 26.010 26.369 -0.359 RESID 151 (Q): H 7.890 7.890 8.341 -0.451 RESID 152 (E): N 113.990 113.990 119.317 -5.327 RESID 152 (E): HA 5.040 5.040 4.854 0.186 RESID 152 (E): CA 53.950 53.950 54.725 -0.775 RESID 152 (E): CB 35.060 35.060 33.945 1.115 RESID 152 (E): H 7.340 7.340 7.691 -0.351 RESID 153 (L): N 121.100 121.100 124.875 -3.775 RESID 153 (L): HA 4.830 4.830 4.914 -0.084 RESID 153 (L): CA 52.880 52.880 53.875 -0.995 RESID 153 (L): CB 45.660 45.660 45.408 0.252 RESID 153 (L): H 9.300 9.300 8.281 1.019 RESID 154 (K): N 121.320 121.320 124.028 -2.708 RESID 154 (K): HA 4.940 4.940 4.898 0.042 RESID 154 (K): CA 55.500 55.500 55.758 -0.258 RESID 154 (K): CB 34.010 34.010 33.979 0.031 RESID 154 (K): H 8.460 8.460 8.923 -0.463 RESID 155 (V): N 127.860 127.860 123.149 4.711 RESID 155 (V): HA 4.550 4.550 4.860 -0.310 RESID 155 (V): CA 59.870 59.870 59.713 0.157 RESID 155 (V): CB 34.630 34.630 34.375 0.255 RESID 155 (V): H 9.180 9.180 7.995 1.185 RESID 156 (N): N 125.400 125.400 125.961 -0.561 RESID 156 (N): HA 5.160 5.160 4.910 0.250 RESID 156 (N): CA 51.840 51.840 52.748 -0.908 RESID 156 (N): CB 39.030 39.030 39.776 -0.746 RESID 156 (N): H 8.780 8.780 8.694 0.086 RESID 157 (V): N 124.660 124.660 124.910 -0.250 RESID 157 (V): HA 4.550 4.550 4.352 0.198 RESID 157 (V): CA 60.210 60.210 60.578 -0.368 RESID 157 (V): CB 34.310 34.310 34.793 -0.483 RESID 157 (V): H 8.640 8.640 8.879 -0.239 RESID 158 (T): N 122.050 122.050 122.093 -0.043 RESID 158 (T): HA 4.910 4.910 4.945 -0.035 RESID 158 (T): CA 62.610 62.610 62.660 -0.050 RESID 158 (T): CB 68.790 68.790 67.965 0.825 RESID 158 (T): H 8.940 8.940 8.812 0.128 RESID 159 (I): N 126.810 126.810 120.743 6.067 RESID 159 (I): HA 4.400 4.400 4.620 -0.220 RESID 159 (I): CA 60.610 60.610 59.813 0.797 RESID 159 (I): CB 40.440 40.440 40.839 -0.399 RESID 159 (I): H 8.650 8.650 7.989 0.661 RESID 160 (F): N 124.300 124.300 122.495 1.805 RESID 160 (F): HA 4.510 4.510 4.333 0.177 RESID 160 (F): CA 57.650 57.650 57.798 -0.148 RESID 160 (F): CB 37.160 37.160 36.265 0.895 RESID 160 (F): H 8.820 8.820 8.853 -0.033 RESID 161 (G): N 103.930 103.930 104.276 -0.346 RESID 161 (G): CA 45.840 45.840 45.636 0.204 RESID 161 (G): H 8.770 8.770 8.803 -0.033 RESID 162 (R): N 120.370 120.370 118.611 1.759 RESID 162 (R): HA 4.800 4.800 4.617 0.183 RESID 162 (R): CA 54.440 54.440 54.030 0.410 RESID 162 (R): CB 33.230 33.230 33.868 -0.638 RESID 162 (R): H 8.130 8.130 8.060 0.070 RESID 163 (E): N 124.060 124.060 122.010 2.050 RESID 163 (E): HA 4.630 4.630 5.015 -0.385 RESID 163 (E): CA 57.060 57.060 55.862 1.198 RESID 163 (E): CB 30.500 30.500 31.451 -0.952 RESID 163 (E): H 8.570 8.570 8.680 -0.110 RESID 164 (T): N 124.450 124.450 119.744 4.706 RESID 164 (T): HA 4.760 4.760 4.686 0.074 RESID 164 (T): CA 59.940 59.940 59.236 0.704 RESID 164 (T): CB 72.470 72.470 70.353 2.117 RESID 164 (T): H 9.240 9.240 8.786 0.454 RESID 165 (P): HA 4.990 4.990 4.315 0.675 RESID 165 (P): CA 61.870 61.870 62.804 -0.934 RESID 165 (P): CB 32.190 32.190 31.818 0.372 RESID 166 (V): N 123.880 123.880 122.118 1.762 RESID 166 (V): HA 3.980 3.980 4.213 -0.233 RESID 166 (V): CA 61.220 61.220 59.990 1.230 RESID 166 (V): CB 34.640 34.640 35.173 -0.533 RESID 166 (V): H 9.080 9.080 7.917 1.163 RESID 167 (V): N 126.090 126.090 122.533 3.557 RESID 167 (V): HA 4.800 4.800 4.072 0.728 RESID 167 (V): CA 62.160 62.160 61.811 0.349 RESID 167 (V): CB 31.990 31.990 32.604 -0.614 RESID 167 (V): H 8.090 8.090 8.014 0.076 RESID 168 (L): N 129.390 129.390 125.675 3.715 RESID 168 (L): HA 4.820 4.820 4.681 0.139 RESID 168 (L): CA 53.320 53.320 52.541 0.779 RESID 168 (L): CB 45.750 45.750 45.475 0.275 RESID 168 (L): H 8.910 8.910 8.017 0.893 RESID 169 (H): N 122.080 122.080 119.442 2.638 RESID 169 (H): HA 4.960 4.960 4.736 0.224 RESID 169 (H): CA 57.680 57.680 56.530 1.150 RESID 169 (H): CB 32.810 32.810 30.286 2.524 RESID 169 (H): H 9.530 9.530 8.417 1.113 RESID 170 (V): N 120.580 120.580 125.427 -4.847 RESID 170 (V): HA 3.640 3.640 3.797 -0.157 RESID 170 (V): CA 65.250 65.250 66.115 -0.865 RESID 170 (V): CB 31.630 31.630 31.937 -0.307 RESID 170 (V): H 7.340 7.340 8.114 -0.774 RESID 171 (S): N 115.320 115.320 112.130 3.190 RESID 171 (S): HA 4.460 4.460 4.293 0.167 RESID 171 (S): CA 60.240 60.240 60.334 -0.094 RESID 171 (S): CB 64.180 64.180 62.882 1.298 RESID 171 (S): H 8.680 8.680 8.613 0.067 RESID 172 (E): N 119.030 119.030 120.022 -0.992 RESID 172 (E): HA 4.300 4.300 4.505 -0.205 RESID 172 (E): CA 57.180 57.180 57.134 0.046 RESID 172 (E): CB 31.500 31.500 30.876 0.624 RESID 172 (E): H 8.290 8.290 8.330 -0.040 RESID 173 (V): N 108.830 108.830 112.555 -3.725 RESID 173 (V): HA 5.510 5.510 4.840 0.670 RESID 173 (V): CA 58.440 58.440 59.240 -0.800 RESID 173 (V): CB 36.250 36.250 35.099 1.151 RESID 173 (V): H 7.240 7.240 7.524 -0.284 RESID 174 (E): N 118.050 118.050 117.255 0.795 RESID 174 (E): HA 4.810 4.810 4.689 0.121 RESID 174 (E): CA 54.810 54.810 54.248 0.562 RESID 174 (E): CB 34.430 34.430 32.605 1.825 RESID 174 (E): H 8.900 8.900 8.327 0.573 RESID 175 (K): N 124.160 124.160 120.793 3.367 RESID 175 (K): HA 4.460 4.460 4.066 0.394 RESID 175 (K): CA 58.020 58.020 56.834 1.186 RESID 175 (K): CB 33.560 33.560 32.392 1.168 RESID 175 (K): H 8.960 8.960 8.541 0.419 RESID 176 (I): N 124.620 124.620 115.402 9.218 RESID 176 (I): HA 4.220 4.220 3.593 0.627 RESID 176 (I): CA 61.780 61.780 64.110 -2.330 RESID 176 (I): CB 39.030 39.030 36.608 2.422 RESID 176 (I): H 8.140 8.140 7.889 0.251 N HA C CA CB H RESID 5 (K): ----- -0.428 ----- 1.373 -0.056 ----- RESID 6 (K): 1.374 -0.005 ----- -0.042 0.192 0.236 RESID 7 (W): 1.030 0.012 ----- 0.799 0.314 0.007 RESID 8 (Y): -0.805 -0.233 ----- 1.033 -0.222 -0.232 RESID 9 (I): -1.378 -0.784 ----- 0.736 0.078 0.366 RESID 10 (V): 0.727 -0.666 ----- 0.309 0.442 0.243 RESID 11 (L): -2.705 -0.117 ----- -0.862 1.835 -0.450 RESID 12 (T): 2.084 0.073 ----- -0.745 -0.217 0.660 RESID 13 (M): -0.301 -0.461 ----- 0.768 -1.280 -0.469 RESID 14 (S): ----- 0.026 ----- -0.390 -0.622 ----- RESID 15 (G): 2.906 ----- ----- 0.149 ----- 0.553 RESID 16 (Y): 0.170 -0.299 ----- 1.055 -1.242 -0.189 RESID 17 (E): 0.959 -0.313 ----- 1.926 -0.103 1.851 RESID 18 (E): -1.159 -0.253 ----- 1.235 -0.373 0.285 RESID 19 (K): -0.913 0.134 ----- -1.016 -0.321 -0.455 RESID 20 (V): 0.911 -0.105 ----- 0.558 -0.540 -0.318 RESID 21 (K): -0.230 -0.070 ----- 0.729 1.341 -0.677 RESID 22 (E): -2.646 0.142 ----- -0.330 0.442 -0.016 RESID 23 (N): -1.420 0.021 ----- -0.652 0.366 0.202 RESID 24 (I): 0.479 0.096 ----- 0.833 0.372 0.243 RESID 25 (E): -1.502 0.059 ----- 0.717 -0.133 0.459 RESID 26 (K): -0.363 0.085 ----- 0.297 -0.082 1.084 RESID 27 (K): 0.857 0.228 ----- 0.635 0.885 -0.377 RESID 28 (V): 5.679 -0.314 ----- 2.452 -0.227 0.918 RESID 29 (E): -2.849 0.024 ----- -0.016 0.600 0.069 RESID 30 (A): -0.503 0.106 ----- 0.058 0.598 0.278 RESID 31 (T): -2.509 0.228 ----- 0.658 2.030 0.390 RESID 32 (G): ----- ----- ----- 0.842 ----- ----- RESID 33 (I): -4.349 0.396 ----- -0.086 1.198 0.155 RESID 34 (K): -0.310 0.045 ----- -0.551 0.844 -0.185 RESID 35 (N): ----- -0.181 ----- 0.242 -0.442 ----- RESID 36 (L): -2.081 0.008 ----- -0.542 1.377 0.337 RESID 37 (V): -0.225 0.377 ----- -0.696 2.675 0.250 RESID 38 (G): 2.586 ----- ----- 0.496 ----- 0.304 RESID 39 (R): 6.236 -0.321 ----- 1.740 0.643 0.542 RESID 40 (I): -4.778 0.659 ----- 0.344 1.134 -0.581 RESID 41 (V): 3.899 -0.156 ----- 1.208 0.970 0.325 RESID 42 (I): 5.839 0.004 ----- 0.304 -0.508 0.146 RESID 43 (P): ----- -0.039 ----- -2.050 -0.134 ----- RESID 44 (I): 8.304 0.430 ----- -1.888 3.334 0.656 RESID 45 (R): 0.446 0.260 ----- -1.474 1.337 0.785 RESID 52 (S): ----- -0.052 ----- 1.103 -1.014 ----- RESID 53 (E): 0.878 0.003 ----- 0.502 -0.749 -0.174 RESID 54 (K): 4.953 0.364 ----- -0.165 1.960 -0.387 RESID 55 (L): 4.517 -0.097 ----- 0.894 1.083 -0.497 RESID 56 (F): 0.881 -0.006 ----- -0.488 -1.226 1.280 RESID 57 (P): ----- -0.476 ----- 1.375 -0.574 ----- RESID 58 (G): 4.058 ----- ----- -0.439 ----- 1.945 RESID 59 (Y): -2.507 0.426 ----- -3.094 -0.508 0.138 RESID 60 (V): -1.042 -0.026 ----- 2.120 -0.789 0.534 RESID 61 (F): 1.979 -0.378 ----- 1.567 -1.562 0.150 RESID 62 (V): 2.080 0.384 ----- 0.412 -0.892 0.024 RESID 63 (E): 6.525 -0.651 ----- -0.269 -1.359 0.645 RESID 64 (M): 0.082 0.168 ----- 1.451 -1.332 1.107 RESID 65 (I): 3.288 -0.359 ----- 0.138 -0.839 -0.209 RESID 66 (M): -1.055 0.316 ----- -2.083 -2.629 -0.560 RESID 67 (N): 3.009 -0.174 ----- -1.873 -1.900 -0.660 RESID 68 (D): ----- -0.060 ----- 0.760 -0.083 ----- RESID 69 (E): 0.518 0.094 ----- 0.839 0.016 -0.606 RESID 70 (A): 0.483 -0.425 ----- 0.456 2.270 0.641 RESID 71 (Y): -2.067 -0.185 ----- -0.898 0.158 -0.323 RESID 72 (N): 0.522 -0.055 ----- 0.441 0.220 0.454 RESID 73 (F): 5.346 -0.296 ----- 1.714 -0.082 0.818 RESID 74 (V): 0.146 -0.234 ----- 0.278 0.529 -0.559 RESID 75 (R): -4.479 -0.100 ----- -0.384 0.045 0.258 RESID 76 (S): -2.653 -0.204 ----- -0.129 -0.010 -0.881 RESID 77 (V): 3.919 -0.331 ----- 2.288 -1.296 -0.575 RESID 78 (P): ----- -0.226 ----- 1.020 -0.173 ----- RESID 79 (Y): -4.056 -0.254 ----- 1.738 -0.723 -0.255 RESID 80 (V): 1.611 -0.466 ----- 3.418 -1.091 0.480 RESID 81 (M): -0.245 0.106 ----- -1.565 0.269 0.845 RESID 82 (G): 0.545 ----- ----- -0.150 ----- -0.020 RESID 83 (F): -0.517 0.485 ----- 0.101 0.335 0.402 RESID 84 (V): 1.367 -0.072 ----- 2.762 -0.474 0.514 RESID 85 (S): 3.536 0.632 ----- 0.977 2.643 0.627 RESID 86 (S): -2.182 0.678 ----- -1.556 0.606 -0.309 RESID 88 (G): ----- ----- ----- 0.586 ----- ----- RESID 89 (Q): -2.399 0.651 ----- -3.557 1.896 -0.586 RESID 90 (P): ----- -0.171 ----- 0.376 -0.706 ----- RESID 91 (V): 3.960 -0.631 ----- 3.538 1.877 0.270 RESID 92 (P): ----- 0.184 ----- -0.492 -0.481 ----- RESID 93 (V): 2.041 -0.176 ----- 0.454 -0.111 0.779 RESID 94 (K): 2.931 ----- ----- 0.969 -0.005 0.584 RESID 96 (R): ----- 0.092 ----- 0.094 0.118 ----- RESID 97 (E): -1.559 -0.174 ----- 0.894 -0.212 -0.824 RESID 98 (M): -6.135 0.557 ----- -5.210 -2.083 -0.739 RESID 99 (R): 0.107 -0.324 ----- 1.494 1.091 -1.408 RESID 100 (P): ----- -0.356 ----- 0.366 -0.685 ----- RESID 101 (I): -4.776 -0.612 ----- 0.163 -1.772 -0.731 RESID 102 (L): -2.337 -0.013 ----- -0.646 0.380 -0.596 RESID 103 (R): -0.599 0.461 ----- 0.816 0.741 0.539 RESID 104 (L): 2.559 -0.144 ----- 0.840 0.055 1.136 RESID 105 (A): -0.801 0.226 ----- -0.155 0.723 -0.188 RESID 106 (G): 0.097 ----- ----- -0.214 ----- 0.125 RESID 107 (L): -1.676 0.108 ----- -1.208 0.581 0.028 RESID 108 (E): 1.266 -0.115 ----- 0.310 2.155 -0.684 RESID 109 (E): 2.183 ----- ----- ----- ----- -0.021 RESID 110 (Y): -4.425 -0.063 ----- -0.892 0.393 -0.299 RESID 111 (E): -0.615 0.145 ----- -0.388 1.098 -0.091 RESID 112 (E): 4.305 -0.167 ----- 1.675 -0.294 0.432 RESID 113 (K): 2.174 0.337 ----- -1.966 0.948 -0.066 RESID 114 (K): -3.294 0.054 ----- -0.319 1.009 -0.836 RESID 115 (K): 3.576 0.029 ----- 0.883 1.269 0.959 RESID 116 (P): ----- 0.171 ----- 0.272 1.369 ----- RESID 117 (V): 0.965 0.583 ----- -2.488 -0.169 0.000 RESID 118 (K): -0.049 -0.057 ----- -0.226 0.414 0.770 RESID 119 (V): -5.228 -0.159 ----- 0.631 0.112 -0.693 RESID 120 (E): -0.884 -0.376 ----- 0.498 -1.162 -0.334 RESID 121 (L): 2.640 0.031 ----- 1.040 -0.819 -0.187 RESID 122 (G): ----- ----- ----- 0.051 ----- ----- RESID 123 (F): -5.970 0.294 ----- 0.544 1.822 -0.426 RESID 124 (K): -0.489 -0.054 ----- -0.350 -0.038 0.639 RESID 125 (V): -0.614 -0.423 ----- 1.967 0.569 -0.186 RESID 126 (G): -0.042 ----- ----- -0.276 ----- -0.419 RESID 127 (D): -0.916 0.142 ----- -0.382 0.431 0.243 RESID 128 (M): -0.060 0.365 ----- -1.052 -1.088 0.139 RESID 129 (V): -5.237 0.248 ----- -0.682 0.835 -0.035 RESID 130 (K): -4.986 -0.134 ----- -0.206 -0.092 1.055 RESID 131 (I): 2.936 0.400 ----- -0.263 -1.742 -0.128 RESID 132 (I): 4.572 0.288 ----- -0.040 -0.942 -0.331 RESID 133 (S): -3.018 0.071 ----- -1.005 -1.567 -0.417 RESID 134 (G): -1.245 ----- ----- 0.047 ----- 0.878 RESID 135 (P): ----- -0.628 ----- 0.846 -0.349 ----- RESID 136 (F): -4.291 -0.705 ----- 1.242 -0.715 0.709 RESID 137 (E): -0.041 -0.593 ----- 0.158 0.286 -0.309 RESID 138 (D): -0.522 -1.355 ----- 2.551 0.184 0.900 RESID 139 (F): 1.052 -0.209 ----- 2.447 -2.642 1.039 RESID 140 (A): -5.180 0.927 ----- -0.977 1.600 -0.345 RESID 141 (G): -3.720 ----- ----- 1.106 ----- -0.051 RESID 142 (V): -1.773 0.281 ----- 0.308 0.220 -0.773 RESID 143 (I): -1.495 -0.214 ----- 0.920 0.933 -0.047 RESID 144 (K): -0.483 0.210 ----- -1.328 -0.348 0.624 RESID 145 (E): -1.965 -0.055 ----- -0.017 0.679 -0.020 RESID 146 (I): 2.533 -0.380 ----- 2.078 1.000 0.101 RESID 147 (D): -1.827 0.024 ----- -0.144 -1.201 0.076 RESID 148 (P): ----- -0.146 ----- 1.165 -0.053 ----- RESID 149 (E): 3.830 0.140 ----- 0.673 1.258 -0.905 RESID 150 (R): -1.745 -0.278 ----- 0.740 -0.777 -0.327 RESID 151 (Q): -0.660 -0.434 ----- 0.551 -0.359 -0.451 RESID 152 (E): -5.327 0.186 ----- -0.775 1.115 -0.351 RESID 153 (L): -3.775 -0.084 ----- -0.995 0.252 1.019 RESID 154 (K): -2.708 0.042 ----- -0.258 0.031 -0.463 RESID 155 (V): 4.711 -0.310 ----- 0.157 0.255 1.185 RESID 156 (N): -0.561 0.250 ----- -0.908 -0.746 0.086 RESID 157 (V): -0.250 0.198 ----- -0.368 -0.483 -0.239 RESID 158 (T): -0.043 -0.035 ----- -0.050 0.825 0.128 RESID 159 (I): 6.067 -0.220 ----- 0.797 -0.399 0.661 RESID 160 (F): 1.805 0.177 ----- -0.148 0.895 -0.033 RESID 161 (G): -0.346 ----- ----- 0.204 ----- -0.033 RESID 162 (R): 1.759 0.183 ----- 0.410 -0.638 0.070 RESID 163 (E): 2.050 -0.385 ----- 1.198 -0.952 -0.110 RESID 164 (T): 4.706 0.074 ----- 0.704 2.117 0.454 RESID 165 (P): ----- 0.675 ----- -0.934 0.372 ----- RESID 166 (V): 1.762 -0.233 ----- 1.230 -0.533 1.163 RESID 167 (V): 3.557 0.728 ----- 0.349 -0.614 0.076 RESID 168 (L): 3.715 0.139 ----- 0.779 0.275 0.893 RESID 169 (H): 2.638 0.224 ----- 1.150 2.524 1.113 RESID 170 (V): -4.847 -0.157 ----- -0.865 -0.307 -0.774 RESID 171 (S): 3.190 0.167 ----- -0.094 1.298 0.067 RESID 172 (E): -0.992 -0.205 ----- 0.046 0.624 -0.040 RESID 173 (V): -3.725 0.670 ----- -0.800 1.151 -0.284 RESID 174 (E): 0.795 0.121 ----- 0.562 1.825 0.573 RESID 175 (K): 3.367 0.394 ----- 1.186 1.168 0.419 RESID 176 (I): 9.218 0.627 ----- -2.330 2.422 0.251 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 145 Average Difference: -0.223 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 174 Average Difference: -0.004 +/- 0.373 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: 1.214 ppm Count: 164 Average Difference: -0.202 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 152 Average Difference: -0.171 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 145 Average Difference: -0.115 +/- 0.584 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.110 0.190 RESID 2 (A): CA 52.580 52.580 53.841 -1.261 RESID 2 (A): CB 19.520 19.520 19.276 0.244 RESID 5 (K): HA 4.020 4.020 4.531 -0.511 RESID 5 (K): CA 57.010 57.010 55.031 1.979 RESID 5 (K): CB 34.070 34.070 36.106 -2.036 RESID 6 (K): N 121.780 121.780 120.148 1.632 RESID 6 (K): HA 4.610 4.610 4.617 -0.007 RESID 6 (K): CA 54.380 54.380 54.202 0.178 RESID 6 (K): CB 36.280 36.280 35.604 0.676 RESID 6 (K): H 8.200 8.200 8.266 -0.066 RESID 7 (W): N 119.830 119.830 118.198 1.632 RESID 7 (W): HA 5.050 5.050 4.963 0.087 RESID 7 (W): CA 57.360 57.360 56.467 0.893 RESID 7 (W): CB 31.110 31.110 31.079 0.031 RESID 7 (W): H 8.560 8.560 8.370 0.190 RESID 8 (Y): N 119.950 119.950 120.822 -0.872 RESID 8 (Y): HA 4.730 4.730 4.884 -0.154 RESID 8 (Y): CA 57.200 57.200 56.168 1.032 RESID 8 (Y): CB 42.050 42.050 42.227 -0.177 RESID 8 (Y): H 9.240 9.240 9.214 0.026 RESID 9 (I): N 119.610 119.610 120.731 -1.121 RESID 9 (I): HA 4.100 4.100 4.512 -0.412 RESID 9 (I): CA 61.320 61.320 60.152 1.168 RESID 9 (I): CB 38.620 38.620 39.061 -0.441 RESID 9 (I): H 9.270 9.270 8.776 0.494 RESID 10 (V): N 128.380 128.380 126.769 1.611 RESID 10 (V): HA 3.800 3.800 4.241 -0.441 RESID 10 (V): CA 61.420 61.420 60.996 0.423 RESID 10 (V): CB 32.900 32.900 34.082 -1.182 RESID 10 (V): H 9.000 9.000 8.450 0.550 RESID 11 (L): N 125.330 125.330 128.565 -3.235 RESID 11 (L): HA 5.080 5.080 5.141 -0.061 RESID 11 (L): CA 53.040 53.040 53.460 -0.420 RESID 11 (L): CB 44.240 44.240 42.882 1.358 RESID 11 (L): H 8.190 8.190 9.207 -1.017 RESID 12 (T): N 116.620 116.620 117.725 -1.105 RESID 12 (T): HA 4.750 4.750 4.620 0.130 RESID 12 (T): CA 59.740 59.740 61.494 -1.754 RESID 12 (T): CB 70.740 70.740 72.278 -1.538 RESID 12 (T): H 9.150 9.150 8.825 0.325 RESID 13 (M): N 120.640 120.640 122.393 -1.753 RESID 13 (M): HA 4.380 4.380 4.740 -0.360 RESID 13 (M): CA 55.650 55.650 53.799 1.851 RESID 13 (M): CB 33.480 33.480 32.073 1.407 RESID 13 (M): H 8.280 8.280 9.125 -0.845 RESID 14 (S): HA 4.240 4.240 4.247 -0.007 RESID 14 (S): CA 60.050 60.050 60.446 -0.396 RESID 14 (S): CB 62.840 62.840 63.189 -0.349 RESID 15 (G): N 116.580 116.580 111.575 5.005 RESID 15 (G): CA 45.310 45.310 45.144 0.166 RESID 15 (G): H 9.150 9.150 8.493 0.657 RESID 16 (Y): N 119.700 119.700 120.205 -0.505 RESID 16 (Y): HA 4.450 4.450 4.642 -0.192 RESID 16 (Y): CA 58.600 58.600 58.718 -0.118 RESID 16 (Y): CB 38.030 38.030 39.091 -1.061 RESID 16 (Y): H 8.000 8.000 8.364 -0.364 RESID 17 (E): N 123.180 123.180 120.974 2.206 RESID 17 (E): HA 3.600 3.600 3.876 -0.276 RESID 17 (E): CA 62.540 62.540 61.510 1.030 RESID 17 (E): CB 28.630 28.630 29.220 -0.590 RESID 17 (E): H 10.430 10.430 8.216 2.214 RESID 18 (E): N 116.360 116.360 118.596 -2.236 RESID 18 (E): HA 3.810 3.810 4.056 -0.246 RESID 18 (E): CA 60.820 60.820 59.480 1.340 RESID 18 (E): CB 28.410 28.410 29.039 -0.629 RESID 18 (E): H 9.090 9.090 8.749 0.341 RESID 19 (K): N 119.760 119.760 119.650 0.110 RESID 19 (K): HA 4.170 4.170 4.018 0.152 RESID 19 (K): CA 58.390 58.390 59.051 -0.661 RESID 19 (K): CB 31.870 31.870 32.467 -0.597 RESID 19 (K): H 7.460 7.460 7.380 0.080 RESID 20 (V): N 121.290 121.290 121.116 0.174 RESID 20 (V): HA 3.680 3.680 3.728 -0.048 RESID 20 (V): CA 68.080 68.080 67.233 0.847 RESID 20 (V): CB 31.380 31.380 31.744 -0.364 RESID 20 (V): H 8.310 8.310 8.750 -0.440 RESID 21 (K): N 119.620 119.620 119.553 0.067 RESID 21 (K): HA 3.860 3.860 3.912 -0.052 RESID 21 (K): CA 60.830 60.830 60.196 0.634 RESID 21 (K): CB 33.590 33.590 32.244 1.346 RESID 21 (K): H 7.860 7.860 8.488 -0.628 RESID 22 (E): N 116.940 116.940 118.398 -1.458 RESID 22 (E): HA 4.200 4.200 4.044 0.156 RESID 22 (E): CA 59.100 59.100 59.362 -0.262 RESID 22 (E): CB 30.000 30.000 29.525 0.475 RESID 22 (E): H 8.160 8.160 7.787 0.373 RESID 23 (N): N 117.540 117.540 119.377 -1.837 RESID 23 (N): HA 4.530 4.530 4.515 0.015 RESID 23 (N): CA 56.150 56.150 56.903 -0.752 RESID 23 (N): CB 39.050 39.050 38.604 0.446 RESID 23 (N): H 8.540 8.540 8.450 0.090 RESID 24 (I): N 121.520 121.520 121.303 0.217 RESID 24 (I): HA 3.660 3.660 3.534 0.126 RESID 24 (I): CA 67.060 67.060 66.281 0.779 RESID 24 (I): CB 38.130 38.130 37.710 0.420 RESID 24 (I): H 8.800 8.800 8.610 0.190 RESID 25 (E): N 118.660 118.660 119.901 -1.241 RESID 25 (E): HA 3.890 3.890 3.806 0.084 RESID 25 (E): CA 60.510 60.510 59.729 0.781 RESID 25 (E): CB 29.360 29.360 29.551 -0.191 RESID 25 (E): H 8.290 8.290 7.830 0.460 RESID 26 (K): N 118.220 118.220 118.161 0.059 RESID 26 (K): HA 4.200 4.200 4.147 0.053 RESID 26 (K): CA 59.100 59.100 57.837 1.263 RESID 26 (K): CB 32.570 32.570 32.367 0.203 RESID 26 (K): H 8.650 8.650 7.516 1.134 RESID 27 (K): N 121.810 121.810 120.709 1.101 RESID 27 (K): HA 4.260 4.260 4.071 0.189 RESID 27 (K): CA 59.520 59.520 59.053 0.467 RESID 27 (K): CB 32.950 32.950 32.161 0.789 RESID 27 (K): H 8.000 8.000 8.572 -0.572 RESID 28 (V): N 122.370 122.370 112.499 9.871 RESID 28 (V): HA 3.660 3.660 4.245 -0.585 RESID 28 (V): CA 67.060 67.060 64.636 2.424 RESID 28 (V): CB 31.940 31.940 31.789 0.151 RESID 28 (V): H 8.710 8.710 7.750 0.960 RESID 29 (E): N 118.960 118.960 121.793 -2.833 RESID 29 (E): HA 4.050 4.050 4.091 -0.041 RESID 29 (E): CA 59.150 59.150 59.220 -0.070 RESID 29 (E): CB 29.850 29.850 29.006 0.844 RESID 29 (E): H 7.640 7.640 7.512 0.128 RESID 30 (A): N 119.820 119.820 122.101 -2.281 RESID 30 (A): HA 4.260 4.260 4.170 0.090 RESID 30 (A): CA 54.570 54.570 54.965 -0.395 RESID 30 (A): CB 19.290 19.290 18.497 0.793 RESID 30 (A): H 8.250 8.250 8.007 0.243 RESID 31 (T): N 106.190 106.190 107.721 -1.531 RESID 31 (T): HA 4.400 4.400 4.197 0.203 RESID 31 (T): CA 62.780 62.780 61.951 0.829 RESID 31 (T): CB 71.500 71.500 69.557 1.943 RESID 31 (T): H 7.970 7.970 7.513 0.457 RESID 32 (G): CA 46.330 46.330 46.001 0.329 RESID 33 (I): N 119.090 119.090 120.454 -1.364 RESID 33 (I): HA 4.230 4.230 4.113 0.117 RESID 33 (I): CA 61.220 61.220 60.231 0.989 RESID 33 (I): CB 37.120 37.120 36.101 1.019 RESID 33 (I): H 7.490 7.490 7.825 -0.335 RESID 34 (K): N 123.550 123.550 123.180 0.370 RESID 34 (K): HA 4.270 4.270 4.219 0.051 RESID 34 (K): CA 57.300 57.300 58.173 -0.873 RESID 34 (K): CB 33.170 33.170 32.455 0.715 RESID 34 (K): H 7.880 7.880 7.884 -0.004 RESID 35 (N): HA 4.540 4.540 4.686 -0.146 RESID 35 (N): CA 54.190 54.190 54.303 -0.113 RESID 35 (N): CB 37.990 37.990 38.338 -0.348 RESID 36 (L): N 117.980 117.980 119.034 -1.054 RESID 36 (L): HA 4.370 4.370 4.343 0.027 RESID 36 (L): CA 56.410 56.410 56.669 -0.259 RESID 36 (L): CB 43.880 43.880 42.454 1.426 RESID 36 (L): H 7.640 7.640 7.252 0.388 RESID 37 (V): N 116.140 116.140 116.545 -0.405 RESID 37 (V): HA 4.310 4.310 3.995 0.315 RESID 37 (V): CA 61.400 61.400 61.560 -0.160 RESID 37 (V): CB 34.360 34.360 33.410 0.950 RESID 37 (V): H 7.430 7.430 7.159 0.271 RESID 38 (G): N 116.760 116.760 115.496 1.264 RESID 38 (G): CA 44.770 44.770 44.369 0.401 RESID 38 (G): H 9.100 9.100 8.903 0.197 RESID 39 (R): N 126.690 126.690 120.751 5.939 RESID 39 (R): HA 4.220 4.220 4.575 -0.355 RESID 39 (R): CA 57.320 57.320 55.427 1.893 RESID 39 (R): CB 32.400 32.400 31.867 0.533 RESID 39 (R): H 8.600 8.600 8.179 0.421 RESID 40 (I): N 117.670 117.670 122.980 -5.310 RESID 40 (I): HA 5.310 5.310 4.693 0.617 RESID 40 (I): CA 60.750 60.750 60.572 0.178 RESID 40 (I): CB 41.290 41.290 39.533 1.757 RESID 40 (I): H 7.920 7.920 8.601 -0.681 RESID 41 (V): N 125.420 125.420 119.575 5.845 RESID 41 (V): HA 4.640 4.640 4.724 -0.084 RESID 41 (V): CA 61.130 61.130 60.491 0.639 RESID 41 (V): CB 36.670 36.670 35.209 1.461 RESID 41 (V): H 9.720 9.720 9.265 0.455 RESID 42 (I): N 125.680 125.680 118.617 7.063 RESID 42 (I): HA 4.820 4.820 4.731 0.089 RESID 42 (I): CA 58.340 58.340 58.607 -0.267 RESID 42 (I): CB 40.300 40.300 41.187 -0.887 RESID 42 (I): H 8.610 8.610 8.321 0.289 RESID 43 (P): HA 4.600 4.600 4.418 0.182 RESID 43 (P): CA 63.130 63.130 64.368 -1.238 RESID 43 (P): CB 31.770 31.770 32.141 -0.371 RESID 44 (I): N 123.410 123.410 119.723 3.687 RESID 44 (I): HA 4.750 4.750 3.906 0.844 RESID 44 (I): CA 59.740 59.740 63.552 -3.812 RESID 44 (I): CB 41.360 41.360 38.219 3.141 RESID 44 (I): H 8.530 8.530 7.824 0.706 RESID 45 (R): N 122.390 122.390 119.685 2.705 RESID 45 (R): HA 4.380 4.380 3.952 0.428 RESID 45 (R): CA 56.360 56.360 57.230 -0.870 RESID 45 (R): CB 31.700 31.700 30.142 1.558 RESID 45 (R): H 8.440 8.440 7.533 0.907 RESID 52 (S): HA 4.510 4.510 4.594 -0.084 RESID 52 (S): CA 58.340 58.340 57.185 1.155 RESID 52 (S): CB 64.070 64.070 65.657 -1.587 RESID 53 (E): N 122.640 122.640 121.468 1.172 RESID 53 (E): HA 4.430 4.430 4.276 0.154 RESID 53 (E): CA 55.810 55.810 57.561 -1.751 RESID 53 (E): CB 31.680 31.680 30.299 1.381 RESID 53 (E): H 8.200 8.200 8.524 -0.324 RESID 54 (K): N 123.670 123.670 115.119 8.551 RESID 54 (K): HA 4.390 4.390 4.032 0.358 RESID 54 (K): CA 56.710 56.710 56.525 0.185 RESID 54 (K): CB 32.040 32.040 30.310 1.730 RESID 54 (K): H 8.480 8.480 7.875 0.605 RESID 55 (L): N 124.190 124.190 120.586 3.604 RESID 55 (L): HA 3.850 3.850 4.099 -0.249 RESID 55 (L): CA 57.230 57.230 56.492 0.738 RESID 55 (L): CB 43.730 43.730 43.027 0.703 RESID 55 (L): H 7.450 7.450 8.021 -0.571 RESID 56 (F): N 115.250 115.250 115.882 -0.632 RESID 56 (F): HA 4.760 4.760 4.822 -0.062 RESID 56 (F): CA 53.950 53.950 54.406 -0.456 RESID 56 (F): CB 39.520 39.520 40.448 -0.928 RESID 56 (F): H 8.940 8.940 7.754 1.186 RESID 57 (P): HA 4.230 4.230 4.578 -0.348 RESID 57 (P): CA 64.460 64.460 63.815 0.645 RESID 57 (P): CB 31.570 31.570 32.153 -0.583 RESID 58 (G): N 114.370 114.370 110.939 3.431 RESID 58 (G): CA 45.470 45.470 45.844 -0.374 RESID 58 (G): H 10.660 10.660 8.881 1.779 RESID 59 (Y): N 118.230 118.230 120.845 -2.615 RESID 59 (Y): HA 5.220 5.220 4.891 0.329 RESID 59 (Y): CA 54.540 54.540 57.736 -3.196 RESID 59 (Y): CB 39.190 39.190 39.855 -0.665 RESID 59 (Y): H 7.760 7.760 7.645 0.115 RESID 60 (V): N 120.900 120.900 122.828 -1.928 RESID 60 (V): HA 4.180 4.180 4.481 -0.301 RESID 60 (V): CA 62.380 62.380 61.521 0.859 RESID 60 (V): CB 34.570 34.570 36.157 -1.587 RESID 60 (V): H 8.790 8.790 8.405 0.385 RESID 61 (F): N 127.100 127.100 124.904 2.196 RESID 61 (F): HA 5.090 5.090 5.462 -0.372 RESID 61 (F): CA 58.240 58.240 56.318 1.922 RESID 61 (F): CB 39.400 39.400 41.099 -1.699 RESID 61 (F): H 8.490 8.490 8.639 -0.149 RESID 62 (V): N 123.500 123.500 116.922 6.578 RESID 62 (V): HA 4.950 4.950 4.728 0.222 RESID 62 (V): CA 61.300 61.300 60.042 1.258 RESID 62 (V): CB 35.450 35.450 34.830 0.620 RESID 62 (V): H 9.430 9.430 9.253 0.177 RESID 63 (E): N 132.530 132.530 126.921 5.609 RESID 63 (E): HA 4.390 4.390 4.942 -0.552 RESID 63 (E): CA 53.970 53.970 54.495 -0.525 RESID 63 (E): CB 29.750 29.750 30.587 -0.837 RESID 63 (E): H 8.410 8.410 7.905 0.505 RESID 64 (M): N 121.990 121.990 122.097 -0.107 RESID 64 (M): HA 5.200 5.200 5.023 0.177 RESID 64 (M): CA 55.670 55.670 54.205 1.466 RESID 64 (M): CB 36.650 36.650 37.759 -1.109 RESID 64 (M): H 9.690 9.690 8.411 1.279 RESID 65 (I): N 121.320 121.320 117.109 4.211 RESID 65 (I): HA 4.200 4.200 4.618 -0.418 RESID 65 (I): CA 60.660 60.660 60.455 0.205 RESID 65 (I): CB 38.520 38.520 39.482 -0.962 RESID 65 (I): H 8.040 8.040 8.306 -0.266 RESID 66 (M): N 123.000 123.000 126.169 -3.169 RESID 66 (M): HA 4.800 4.800 4.357 0.443 RESID 66 (M): CA 52.940 52.940 56.375 -3.435 RESID 66 (M): CB 29.770 29.770 33.195 -3.425 RESID 66 (M): H 7.980 7.980 8.589 -0.609 RESID 67 (N): N 123.240 123.240 121.347 1.893 RESID 67 (N): HA 4.590 4.590 4.745 -0.155 RESID 67 (N): CA 51.180 51.180 53.215 -2.035 RESID 67 (N): CB 38.750 38.750 40.745 -1.995 RESID 67 (N): H 7.450 7.450 7.997 -0.547 RESID 68 (D): HA 4.320 4.320 4.375 -0.055 RESID 68 (D): CA 58.170 58.170 57.212 0.957 RESID 68 (D): CB 40.670 40.670 40.707 -0.037 RESID 69 (E): N 119.550 119.550 119.758 -0.208 RESID 69 (E): HA 4.050 4.050 3.988 0.062 RESID 69 (E): CA 59.840 59.840 58.763 1.077 RESID 69 (E): CB 29.210 29.210 29.558 -0.348 RESID 69 (E): H 8.100 8.100 8.656 -0.556 RESID 70 (A): N 123.570 123.570 122.690 0.880 RESID 70 (A): HA 3.960 3.960 4.338 -0.378 RESID 70 (A): CA 55.460 55.460 54.920 0.540 RESID 70 (A): CB 20.210 20.210 17.853 2.357 RESID 70 (A): H 8.670 8.670 8.100 0.570 RESID 71 (Y): N 117.620 117.620 119.964 -2.344 RESID 71 (Y): HA 3.860 3.860 3.834 0.026 RESID 71 (Y): CA 61.760 61.760 62.153 -0.393 RESID 71 (Y): CB 38.710 38.710 38.387 0.323 RESID 71 (Y): H 8.520 8.520 8.325 0.195 RESID 72 (N): N 116.000 116.000 116.922 -0.922 RESID 72 (N): HA 4.240 4.240 4.254 -0.014 RESID 72 (N): CA 56.370 56.370 55.631 0.739 RESID 72 (N): CB 38.560 38.560 37.690 0.870 RESID 72 (N): H 8.200 8.200 7.941 0.259 RESID 73 (F): N 121.670 121.670 116.314 5.356 RESID 73 (F): HA 4.100 4.100 4.482 -0.382 RESID 73 (F): CA 61.320 61.320 60.040 1.280 RESID 73 (F): CB 39.470 39.470 39.466 0.004 RESID 73 (F): H 8.200 8.200 7.416 0.784 RESID 74 (V): N 117.970 117.970 117.692 0.278 RESID 74 (V): HA 3.530 3.530 3.741 -0.211 RESID 74 (V): CA 66.510 66.510 65.220 1.290 RESID 74 (V): CB 32.350 32.350 31.705 0.645 RESID 74 (V): H 7.980 7.980 8.535 -0.555 RESID 75 (R): N 115.600 115.600 119.966 -4.366 RESID 75 (R): HA 3.780 3.780 3.921 -0.141 RESID 75 (R): CA 57.780 57.780 57.804 -0.024 RESID 75 (R): CB 29.070 29.070 29.348 -0.278 RESID 75 (R): H 8.360 8.360 7.802 0.558 RESID 76 (S): N 109.450 109.450 111.512 -2.062 RESID 76 (S): HA 4.290 4.290 4.363 -0.073 RESID 76 (S): CA 58.560 58.560 58.155 0.405 RESID 76 (S): CB 63.860 63.860 63.318 0.542 RESID 76 (S): H 7.160 7.160 7.341 -0.181 RESID 77 (V): N 127.930 127.930 123.910 4.020 RESID 77 (V): HA 3.980 3.980 4.209 -0.229 RESID 77 (V): CA 61.160 61.160 60.395 0.765 RESID 77 (V): CB 32.100 32.100 33.441 -1.341 RESID 77 (V): H 7.350 7.350 7.639 -0.289 RESID 78 (P): HA 3.940 3.940 4.366 -0.426 RESID 78 (P): CA 64.500 64.500 63.470 1.030 RESID 78 (P): CB 31.420 31.420 32.059 -0.639 RESID 79 (Y): N 110.660 110.660 114.513 -3.853 RESID 79 (Y): HA 3.810 3.810 4.124 -0.314 RESID 79 (Y): CA 60.350 60.350 59.117 1.233 RESID 79 (Y): CB 35.570 35.570 36.907 -1.337 RESID 79 (Y): H 7.820 7.820 8.178 -0.358 RESID 80 (V): N 121.530 121.530 119.461 2.069 RESID 80 (V): HA 3.800 3.800 4.199 -0.399 RESID 80 (V): CA 64.720 64.720 62.134 2.586 RESID 80 (V): CB 31.480 31.480 32.542 -1.062 RESID 80 (V): H 7.700 7.700 7.377 0.323 RESID 81 (M): N 126.560 126.560 123.810 2.750 RESID 81 (M): HA 4.550 4.550 4.489 0.061 RESID 81 (M): CA 55.450 55.450 55.179 0.271 RESID 81 (M): CB 33.710 33.710 32.922 0.788 RESID 81 (M): H 9.140 9.140 8.463 0.677 RESID 82 (G): N 104.840 104.840 105.887 -1.047 RESID 82 (G): CA 44.300 44.300 45.366 -1.066 RESID 82 (G): H 7.170 7.170 7.588 -0.418 RESID 83 (F): N 117.510 117.510 117.028 0.482 RESID 83 (F): HA 5.530 5.530 5.226 0.303 RESID 83 (F): CA 56.240 56.240 55.237 1.003 RESID 83 (F): CB 43.050 43.050 41.768 1.282 RESID 83 (F): H 8.540 8.540 7.300 1.240 RESID 84 (V): N 124.460 124.460 123.289 1.171 RESID 84 (V): HA 3.990 3.990 4.157 -0.167 RESID 84 (V): CA 66.380 66.380 61.526 4.854 RESID 84 (V): CB 31.200 31.200 31.758 -0.558 RESID 84 (V): H 8.670 8.670 7.990 0.680 RESID 85 (S): N 125.090 125.090 122.012 3.078 RESID 85 (S): HA 5.290 5.290 4.853 0.437 RESID 85 (S): CA 58.750 58.750 57.527 1.223 RESID 85 (S): CB 67.990 67.990 65.257 2.732 RESID 85 (S): H 8.610 8.610 8.058 0.552 RESID 86 (S): N 115.890 115.890 117.782 -1.892 RESID 86 (S): HA 5.290 5.290 4.549 0.741 RESID 86 (S): CA 57.760 57.760 59.101 -1.341 RESID 86 (S): CB 64.280 64.280 63.700 0.580 RESID 86 (S): H 8.580 8.580 8.870 -0.290 RESID 88 (G): CA 44.930 44.930 44.555 0.375 RESID 89 (Q): N 118.410 118.410 120.612 -2.202 RESID 89 (Q): HA 4.860 4.860 4.060 0.800 RESID 89 (Q): CA 52.360 52.360 56.773 -4.412 RESID 89 (Q): CB 30.650 30.650 28.889 1.761 RESID 89 (Q): H 7.470 7.470 8.106 -0.636 RESID 90 (P): HA 4.520 4.520 4.593 -0.073 RESID 90 (P): CA 62.940 62.940 62.710 0.230 RESID 90 (P): CB 31.710 31.710 32.465 -0.755 RESID 91 (V): N 120.070 120.070 117.508 2.562 RESID 91 (V): HA 4.200 4.200 4.488 -0.288 RESID 91 (V): CA 62.090 62.090 59.277 2.813 RESID 91 (V): CB 33.740 33.740 31.086 2.654 RESID 91 (V): H 8.110 8.110 7.968 0.142 RESID 92 (P): HA 4.420 4.420 4.428 -0.008 RESID 92 (P): CA 61.770 61.770 62.154 -0.383 RESID 92 (P): CB 31.850 31.850 32.616 -0.766 RESID 93 (V): N 123.550 123.550 121.409 2.141 RESID 93 (V): HA 3.930 3.930 4.202 -0.272 RESID 93 (V): CA 62.560 62.560 60.997 1.563 RESID 93 (V): CB 32.400 32.400 32.143 0.257 RESID 93 (V): H 8.790 8.790 8.172 0.618 RESID 94 (K): N 127.710 127.710 127.666 0.044 RESID 94 (K): CA 57.100 57.100 56.823 0.277 RESID 94 (K): CB 33.260 33.260 33.324 -0.064 RESID 94 (K): H 8.970 8.970 8.567 0.403 RESID 96 (R): HA 4.090 4.090 4.024 0.066 RESID 96 (R): CA 58.850 58.850 59.166 -0.316 RESID 96 (R): CB 30.120 30.120 29.944 0.176 RESID 97 (E): N 115.180 115.180 118.638 -3.458 RESID 97 (E): HA 4.160 4.160 4.252 -0.092 RESID 97 (E): CA 58.800 58.800 58.498 0.302 RESID 97 (E): CB 30.040 30.040 29.769 0.271 RESID 97 (E): H 7.040 7.040 7.970 -0.930 RESID 98 (M): N 112.910 112.910 117.976 -5.066 RESID 98 (M): HA 4.650 4.650 4.350 0.300 RESID 98 (M): CA 53.180 53.180 57.892 -4.712 RESID 98 (M): CB 30.440 30.440 32.734 -2.295 RESID 98 (M): H 7.410 7.410 7.943 -0.533 RESID 99 (R): N 120.580 120.580 120.613 -0.033 RESID 99 (R): HA 3.930 3.930 3.917 0.013 RESID 99 (R): CA 62.380 62.380 61.978 0.402 RESID 99 (R): CB 28.580 28.580 27.691 0.889 RESID 99 (R): H 7.330 7.330 8.583 -1.253 RESID 100 (P): HA 3.870 3.870 4.083 -0.213 RESID 100 (P): CA 65.550 65.550 65.203 0.347 RESID 100 (P): CB 30.480 30.480 31.143 -0.663 RESID 101 (I): N 114.020 114.020 118.906 -4.886 RESID 101 (I): HA 3.250 3.250 3.760 -0.510 RESID 101 (I): CA 62.640 62.640 62.462 0.179 RESID 101 (I): CB 34.990 34.990 36.828 -1.838 RESID 101 (I): H 6.300 6.300 7.818 -1.518 RESID 102 (L): N 117.890 117.890 120.313 -2.423 RESID 102 (L): HA 3.720 3.720 3.720 -0.000 RESID 102 (L): CA 57.900 57.900 58.533 -0.633 RESID 102 (L): CB 41.350 41.350 41.031 0.319 RESID 102 (L): H 8.050 8.050 8.665 -0.615 RESID 103 (R): N 118.240 118.240 118.893 -0.653 RESID 103 (R): HA 4.420 4.420 4.050 0.370 RESID 103 (R): CA 60.080 60.080 59.324 0.756 RESID 103 (R): CB 30.460 30.460 29.920 0.540 RESID 103 (R): H 8.330 8.330 7.974 0.356 RESID 104 (L): N 121.960 121.960 119.062 2.898 RESID 104 (L): HA 4.100 4.100 4.132 -0.032 RESID 104 (L): CA 58.130 58.130 56.814 1.316 RESID 104 (L): CB 42.470 42.470 42.291 0.179 RESID 104 (L): H 8.550 8.550 7.404 1.146 RESID 105 (A): N 117.500 117.500 118.383 -0.883 RESID 105 (A): HA 4.480 4.480 4.206 0.274 RESID 105 (A): CA 52.210 52.210 52.418 -0.208 RESID 105 (A): CB 20.010 20.010 19.170 0.840 RESID 105 (A): H 7.810 7.810 7.854 -0.044 RESID 106 (G): N 105.720 105.720 106.413 -0.693 RESID 106 (G): CA 45.840 45.840 46.000 -0.160 RESID 106 (G): H 7.610 7.610 7.568 0.042 RESID 107 (L): N 118.210 118.210 119.703 -1.493 RESID 107 (L): HA 4.420 4.420 4.335 0.085 RESID 107 (L): CA 55.310 55.310 56.371 -1.061 RESID 107 (L): CB 43.160 43.160 42.626 0.534 RESID 107 (L): H 8.140 8.140 8.079 0.061 RESID 108 (E): N 118.980 118.980 117.995 0.985 RESID 108 (E): HA 4.370 4.370 4.454 -0.084 RESID 108 (E): CA 55.640 55.640 55.109 0.531 RESID 108 (E): CB 33.760 33.760 32.132 1.628 RESID 108 (E): H 7.000 7.000 7.642 -0.642 RESID 109 (E): N 126.820 126.820 125.381 1.439 RESID 109 (E): H 8.650 8.650 8.647 0.003 RESID 110 (Y): N 117.680 117.680 122.938 -5.258 RESID 110 (Y): HA 4.830 4.830 4.884 -0.054 RESID 110 (Y): CA 56.080 56.080 56.705 -0.625 RESID 110 (Y): CB 39.420 39.420 39.176 0.244 RESID 110 (Y): H 7.920 7.920 8.172 -0.252 RESID 111 (E): N 120.850 120.850 121.142 -0.292 RESID 111 (E): HA 4.430 4.430 4.219 0.211 RESID 111 (E): CA 54.840 54.840 55.737 -0.897 RESID 111 (E): CB 31.770 31.770 30.373 1.397 RESID 111 (E): H 8.500 8.500 8.655 -0.155 RESID 112 (E): N 125.130 125.130 120.426 4.704 RESID 112 (E): HA 4.330 4.330 4.486 -0.156 RESID 112 (E): CA 57.150 57.150 55.535 1.615 RESID 112 (E): CB 30.920 30.920 32.015 -1.095 RESID 112 (E): H 8.660 8.660 8.388 0.272 RESID 113 (K): N 125.310 125.310 124.102 1.208 RESID 113 (K): HA 4.540 4.540 4.133 0.407 RESID 113 (K): CA 55.470 55.470 56.941 -1.471 RESID 113 (K): CB 33.290 33.290 33.023 0.267 RESID 113 (K): H 8.600 8.600 8.619 -0.019 RESID 114 (K): N 120.070 120.070 122.231 -2.161 RESID 114 (K): HA 4.290 4.290 4.128 0.162 RESID 114 (K): CA 56.700 56.700 58.206 -1.506 RESID 114 (K): CB 33.650 33.650 33.081 0.569 RESID 114 (K): H 7.670 7.670 8.644 -0.974 RESID 115 (K): N 123.550 123.550 117.097 6.453 RESID 115 (K): HA 4.700 4.700 4.619 0.081 RESID 115 (K): CA 53.880 53.880 53.621 0.259 RESID 115 (K): CB 33.340 33.340 32.888 0.452 RESID 115 (K): H 8.650 8.650 7.492 1.158 RESID 116 (P): HA 4.620 4.620 4.473 0.147 RESID 116 (P): CA 63.190 63.190 62.962 0.228 RESID 116 (P): CB 33.720 33.720 32.158 1.562 RESID 117 (V): N 123.520 123.520 123.462 0.058 RESID 117 (V): HA 4.890 4.890 4.283 0.607 RESID 117 (V): CA 58.080 58.080 60.376 -2.296 RESID 117 (V): CB 34.620 34.620 34.222 0.398 RESID 117 (V): H 8.240 8.240 8.408 -0.168 RESID 118 (K): N 126.560 126.560 126.256 0.304 RESID 118 (K): HA 4.500 4.500 4.532 -0.032 RESID 118 (K): CA 55.410 55.410 55.445 -0.035 RESID 118 (K): CB 33.540 33.540 33.214 0.326 RESID 118 (K): H 9.140 9.140 8.295 0.845 RESID 119 (V): N 119.320 119.320 117.619 1.701 RESID 119 (V): HA 4.150 4.150 4.507 -0.357 RESID 119 (V): CA 62.170 62.170 61.031 1.139 RESID 119 (V): CB 33.410 33.410 34.479 -1.069 RESID 119 (V): H 7.850 7.850 8.162 -0.312 RESID 120 (E): N 122.780 122.780 119.367 3.413 RESID 120 (E): HA 4.280 4.280 4.194 0.086 RESID 120 (E): CA 56.130 56.130 57.393 -1.263 RESID 120 (E): CB 30.150 30.150 30.069 0.081 RESID 120 (E): H 8.250 8.250 8.692 -0.442 RESID 121 (L): N 124.100 124.100 118.290 5.810 RESID 121 (L): HA 4.220 4.220 3.963 0.257 RESID 121 (L): CA 55.410 55.410 55.052 0.358 RESID 121 (L): CB 42.390 42.390 42.389 0.001 RESID 121 (L): H 8.150 8.150 7.520 0.630 RESID 122 (G): CA 45.750 45.750 45.545 0.205 RESID 123 (F): N 117.520 117.520 117.109 0.411 RESID 123 (F): HA 4.700 4.700 4.477 0.223 RESID 123 (F): CA 57.200 57.200 56.175 1.025 RESID 123 (F): CB 42.130 42.130 39.581 2.549 RESID 123 (F): H 7.140 7.140 6.538 0.602 RESID 124 (K): N 120.210 120.210 119.519 0.691 RESID 124 (K): HA 4.590 4.590 4.734 -0.144 RESID 124 (K): CA 54.380 54.380 55.052 -0.672 RESID 124 (K): CB 35.890 35.890 35.648 0.242 RESID 124 (K): H 8.910 8.910 8.312 0.598 RESID 125 (V): N 120.870 120.870 119.673 1.197 RESID 125 (V): HA 3.260 3.260 3.818 -0.558 RESID 125 (V): CA 65.800 65.800 62.849 2.951 RESID 125 (V): CB 31.390 31.390 31.406 -0.016 RESID 125 (V): H 8.280 8.280 8.454 -0.174 RESID 126 (G): N 116.260 116.260 115.249 1.011 RESID 126 (G): CA 44.670 44.670 45.044 -0.374 RESID 126 (G): H 8.930 8.930 9.251 -0.321 RESID 127 (D): N 121.210 121.210 121.619 -0.409 RESID 127 (D): HA 4.640 4.640 4.474 0.166 RESID 127 (D): CA 55.500 55.500 55.416 0.084 RESID 127 (D): CB 41.760 41.760 42.111 -0.351 RESID 127 (D): H 7.970 7.970 7.743 0.227 RESID 128 (M): N 120.470 120.470 121.219 -0.749 RESID 128 (M): HA 5.190 5.190 4.747 0.443 RESID 128 (M): CA 54.540 54.540 55.433 -0.893 RESID 128 (M): CB 33.620 33.620 34.400 -0.780 RESID 128 (M): H 8.650 8.650 8.411 0.239 RESID 129 (V): N 114.560 114.560 119.280 -4.720 RESID 129 (V): HA 5.110 5.110 4.894 0.216 RESID 129 (V): CA 58.300 58.300 59.459 -1.159 RESID 129 (V): CB 35.920 35.920 35.280 0.640 RESID 129 (V): H 8.880 8.880 9.000 -0.120 RESID 130 (K): N 120.350 120.350 125.030 -4.680 RESID 130 (K): HA 4.740 4.740 4.921 -0.181 RESID 130 (K): CA 54.570 54.570 54.800 -0.230 RESID 130 (K): CB 34.950 34.950 35.547 -0.597 RESID 130 (K): H 9.050 9.050 8.124 0.926 RESID 131 (I): N 127.180 127.180 123.437 3.743 RESID 131 (I): HA 4.330 4.330 4.075 0.255 RESID 131 (I): CA 62.590 62.590 62.760 -0.170 RESID 131 (I): CB 37.370 37.370 39.139 -1.768 RESID 131 (I): H 8.980 8.980 9.194 -0.214 RESID 132 (I): N 120.530 120.530 118.942 1.588 RESID 132 (I): HA 4.770 4.770 4.648 0.122 RESID 132 (I): CA 60.670 60.670 60.739 -0.069 RESID 132 (I): CB 39.030 39.030 39.257 -0.227 RESID 132 (I): H 8.670 8.670 8.304 0.366 RESID 133 (S): N 112.190 112.190 115.161 -2.971 RESID 133 (S): HA 4.910 4.910 4.735 0.175 RESID 133 (S): CA 56.580 56.580 57.627 -1.047 RESID 133 (S): CB 64.760 64.760 66.063 -1.303 RESID 133 (S): H 7.250 7.250 7.540 -0.290 RESID 134 (G): N 111.110 111.110 112.070 -0.960 RESID 134 (G): CA 44.850 44.850 44.761 0.089 RESID 134 (G): H 9.220 9.220 8.505 0.715 RESID 135 (P): HA 3.380 3.380 4.035 -0.655 RESID 135 (P): CA 65.420 65.420 64.612 0.808 RESID 135 (P): CB 31.410 31.410 31.759 -0.349 RESID 136 (F): N 111.160 111.160 115.776 -4.616 RESID 136 (F): HA 4.000 4.000 4.684 -0.684 RESID 136 (F): CA 58.190 58.190 56.873 1.317 RESID 136 (F): CB 38.040 38.040 38.465 -0.425 RESID 136 (F): H 8.850 8.850 8.154 0.696 RESID 137 (E): N 120.490 120.490 121.078 -0.588 RESID 137 (E): HA 3.360 3.360 4.010 -0.650 RESID 137 (E): CA 58.850 58.850 58.598 0.252 RESID 137 (E): CB 30.110 30.110 29.590 0.520 RESID 137 (E): H 7.020 7.020 7.337 -0.317 RESID 138 (D): N 120.360 120.360 117.992 2.368 RESID 138 (D): HA 2.960 2.960 4.297 -1.337 RESID 138 (D): CA 58.280 58.280 55.794 2.486 RESID 138 (D): CB 40.260 40.260 38.962 1.298 RESID 138 (D): H 9.180 9.180 8.437 0.743 RESID 139 (F): N 120.410 120.410 120.112 0.298 RESID 139 (F): HA 4.500 4.500 4.720 -0.220 RESID 139 (F): CA 59.230 59.230 56.856 2.374 RESID 139 (F): CB 39.830 39.830 42.545 -2.715 RESID 139 (F): H 8.550 8.550 7.656 0.894 RESID 140 (A): N 121.810 121.810 126.906 -5.096 RESID 140 (A): HA 5.450 5.450 4.558 0.892 RESID 140 (A): CA 50.380 50.380 51.288 -0.908 RESID 140 (A): CB 21.920 21.920 20.366 1.554 RESID 140 (A): H 8.300 8.300 8.561 -0.261 RESID 141 (G): N 105.320 105.320 109.369 -4.049 RESID 141 (G): CA 45.850 45.850 44.401 1.449 RESID 141 (G): H 8.760 8.760 8.933 -0.173 RESID 142 (V): N 117.750 117.750 120.017 -2.267 RESID 142 (V): HA 4.950 4.950 4.671 0.279 RESID 142 (V): CA 59.900 59.900 60.656 -0.756 RESID 142 (V): CB 35.140 35.140 34.922 0.218 RESID 142 (V): H 7.710 7.710 7.991 -0.281 RESID 143 (I): N 125.750 125.750 127.605 -1.855 RESID 143 (I): HA 3.830 3.830 4.149 -0.319 RESID 143 (I): CA 63.850 63.850 61.121 2.728 RESID 143 (I): CB 38.010 38.010 35.816 2.194 RESID 143 (I): H 8.950 8.950 8.946 0.004 RESID 144 (K): N 129.890 129.890 129.390 0.500 RESID 144 (K): HA 4.550 4.550 4.304 0.246 RESID 144 (K): CA 55.470 55.470 56.734 -1.264 RESID 144 (K): CB 33.700 33.700 34.273 -0.572 RESID 144 (K): H 9.460 9.460 9.183 0.277 RESID 145 (E): N 116.400 116.400 117.621 -1.221 RESID 145 (E): HA 4.510 4.510 4.541 -0.031 RESID 145 (E): CA 55.370 55.370 54.892 0.478 RESID 145 (E): CB 34.530 34.530 33.771 0.759 RESID 145 (E): H 7.690 7.690 7.730 -0.040 RESID 146 (I): N 121.680 121.680 121.805 -0.125 RESID 146 (I): HA 4.390 4.390 4.425 -0.035 RESID 146 (I): CA 61.130 61.130 58.201 2.929 RESID 146 (I): CB 41.670 41.670 39.150 2.520 RESID 146 (I): H 8.600 8.600 8.627 -0.027 RESID 147 (D): N 126.170 126.170 129.060 -2.890 RESID 147 (D): HA 5.280 5.280 5.175 0.105 RESID 147 (D): CA 50.150 50.150 50.603 -0.453 RESID 147 (D): CB 42.160 42.160 42.533 -0.373 RESID 147 (D): H 8.750 8.750 8.558 0.192 RESID 148 (P): HA 4.280 4.280 4.468 -0.188 RESID 148 (P): CA 64.430 64.430 63.203 1.227 RESID 148 (P): CB 32.390 32.390 32.499 -0.109 RESID 149 (E): N 118.410 118.410 114.832 3.578 RESID 149 (E): HA 4.200 4.200 4.076 0.124 RESID 149 (E): CA 59.100 59.100 58.262 0.838 RESID 149 (E): CB 29.750 29.750 28.540 1.210 RESID 149 (E): H 8.040 8.040 8.923 -0.883 RESID 150 (R): N 116.020 116.020 117.667 -1.647 RESID 150 (R): HA 4.290 4.290 4.580 -0.290 RESID 150 (R): CA 56.190 56.190 55.529 0.661 RESID 150 (R): CB 30.960 30.960 31.945 -0.985 RESID 150 (R): H 7.280 7.280 7.613 -0.333 RESID 151 (Q): N 114.990 114.990 115.583 -0.593 RESID 151 (Q): HA 3.590 3.590 4.019 -0.429 RESID 151 (Q): CA 57.040 57.040 56.569 0.471 RESID 151 (Q): CB 26.010 26.010 26.167 -0.157 RESID 151 (Q): H 7.890 7.890 8.264 -0.374 RESID 152 (E): N 113.990 113.990 117.626 -3.636 RESID 152 (E): HA 5.040 5.040 4.887 0.153 RESID 152 (E): CA 53.950 53.950 54.982 -1.032 RESID 152 (E): CB 35.060 35.060 33.925 1.135 RESID 152 (E): H 7.340 7.340 7.700 -0.360 RESID 153 (L): N 121.100 121.100 123.076 -1.976 RESID 153 (L): HA 4.830 4.830 4.752 0.078 RESID 153 (L): CA 52.880 52.880 53.481 -0.601 RESID 153 (L): CB 45.660 45.660 44.929 0.731 RESID 153 (L): H 9.300 9.300 8.197 1.103 RESID 154 (K): N 121.320 121.320 123.836 -2.516 RESID 154 (K): HA 4.940 4.940 4.718 0.222 RESID 154 (K): CA 55.500 55.500 55.745 -0.244 RESID 154 (K): CB 34.010 34.010 33.788 0.221 RESID 154 (K): H 8.460 8.460 8.933 -0.473 RESID 155 (V): N 127.860 127.860 123.778 4.082 RESID 155 (V): HA 4.550 4.550 4.996 -0.446 RESID 155 (V): CA 59.870 59.870 59.830 0.040 RESID 155 (V): CB 34.630 34.630 35.573 -0.943 RESID 155 (V): H 9.180 9.180 8.114 1.066 RESID 156 (N): N 125.400 125.400 123.114 2.286 RESID 156 (N): HA 5.160 5.160 4.964 0.196 RESID 156 (N): CA 51.840 51.840 51.799 0.041 RESID 156 (N): CB 39.030 39.030 39.260 -0.230 RESID 156 (N): H 8.780 8.780 8.799 -0.019 RESID 157 (V): N 124.660 124.660 126.623 -1.963 RESID 157 (V): HA 4.550 4.550 4.287 0.263 RESID 157 (V): CA 60.210 60.210 61.650 -1.440 RESID 157 (V): CB 34.310 34.310 33.310 1.000 RESID 157 (V): H 8.640 8.640 8.789 -0.149 RESID 158 (T): N 122.050 122.050 123.006 -0.956 RESID 158 (T): HA 4.910 4.910 4.988 -0.078 RESID 158 (T): CA 62.610 62.610 62.632 -0.022 RESID 158 (T): CB 68.790 68.790 68.460 0.330 RESID 158 (T): H 8.940 8.940 8.851 0.089 RESID 159 (I): N 126.810 126.810 120.870 5.940 RESID 159 (I): HA 4.400 4.400 4.559 -0.159 RESID 159 (I): CA 60.610 60.610 59.911 0.699 RESID 159 (I): CB 40.440 40.440 40.686 -0.246 RESID 159 (I): H 8.650 8.650 8.229 0.421 RESID 160 (F): N 124.300 124.300 120.762 3.538 RESID 160 (F): HA 4.510 4.510 4.301 0.209 RESID 160 (F): CA 57.650 57.650 57.850 -0.200 RESID 160 (F): CB 37.160 37.160 36.300 0.860 RESID 160 (F): H 8.820 8.820 8.980 -0.160 RESID 161 (G): N 103.930 103.930 103.697 0.233 RESID 161 (G): CA 45.840 45.840 45.626 0.214 RESID 161 (G): H 8.770 8.770 8.841 -0.071 RESID 162 (R): N 120.370 120.370 118.511 1.859 RESID 162 (R): HA 4.800 4.800 4.623 0.177 RESID 162 (R): CA 54.440 54.440 53.994 0.446 RESID 162 (R): CB 33.230 33.230 33.883 -0.653 RESID 162 (R): H 8.130 8.130 7.902 0.228 RESID 163 (E): N 124.060 124.060 122.031 2.029 RESID 163 (E): HA 4.630 4.630 4.924 -0.294 RESID 163 (E): CA 57.060 57.060 56.023 1.037 RESID 163 (E): CB 30.500 30.500 31.404 -0.903 RESID 163 (E): H 8.570 8.570 8.694 -0.124 RESID 164 (T): N 124.450 124.450 119.539 4.911 RESID 164 (T): HA 4.760 4.760 4.671 0.089 RESID 164 (T): CA 59.940 59.940 59.877 0.062 RESID 164 (T): CB 72.470 72.470 70.487 1.983 RESID 164 (T): H 9.240 9.240 8.924 0.317 RESID 165 (P): HA 4.990 4.990 4.838 0.152 RESID 165 (P): CA 61.870 61.870 62.201 -0.331 RESID 165 (P): CB 32.190 32.190 32.330 -0.140 RESID 166 (V): N 123.880 123.880 123.657 0.223 RESID 166 (V): HA 3.980 3.980 4.255 -0.275 RESID 166 (V): CA 61.220 61.220 59.087 2.133 RESID 166 (V): CB 34.640 34.640 35.606 -0.966 RESID 166 (V): H 9.080 9.080 8.957 0.123 RESID 167 (V): N 126.090 126.090 127.958 -1.868 RESID 167 (V): HA 4.800 4.800 4.036 0.764 RESID 167 (V): CA 62.160 62.160 61.763 0.397 RESID 167 (V): CB 31.990 31.990 32.078 -0.088 RESID 167 (V): H 8.090 8.090 8.269 -0.179 RESID 168 (L): N 129.390 129.390 124.799 4.591 RESID 168 (L): HA 4.820 4.820 4.768 0.052 RESID 168 (L): CA 53.320 53.320 52.920 0.400 RESID 168 (L): CB 45.750 45.750 45.427 0.323 RESID 168 (L): H 8.910 8.910 7.923 0.987 RESID 169 (H): N 122.080 122.080 118.407 3.673 RESID 169 (H): HA 4.960 4.960 4.714 0.246 RESID 169 (H): CA 57.680 57.680 56.789 0.891 RESID 169 (H): CB 32.810 32.810 30.483 2.328 RESID 169 (H): H 9.530 9.530 8.271 1.259 RESID 170 (V): N 120.580 120.580 123.982 -3.402 RESID 170 (V): HA 3.640 3.640 3.742 -0.102 RESID 170 (V): CA 65.250 65.250 65.742 -0.492 RESID 170 (V): CB 31.630 31.630 31.986 -0.356 RESID 170 (V): H 7.340 7.340 8.045 -0.705 RESID 171 (S): N 115.320 115.320 111.785 3.535 RESID 171 (S): HA 4.460 4.460 4.333 0.127 RESID 171 (S): CA 60.240 60.240 59.983 0.258 RESID 171 (S): CB 64.180 64.180 62.940 1.240 RESID 171 (S): H 8.680 8.680 8.660 0.020 RESID 172 (E): N 119.030 119.030 120.947 -1.917 RESID 172 (E): HA 4.300 4.300 4.522 -0.222 RESID 172 (E): CA 57.180 57.180 56.246 0.934 RESID 172 (E): CB 31.500 31.500 30.783 0.717 RESID 172 (E): H 8.290 8.290 8.054 0.236 RESID 173 (V): N 108.830 108.830 116.571 -7.741 RESID 173 (V): HA 5.510 5.510 4.615 0.895 RESID 173 (V): CA 58.440 58.440 59.408 -0.968 RESID 173 (V): CB 36.250 36.250 35.127 1.123 RESID 173 (V): H 7.240 7.240 7.407 -0.167 RESID 174 (E): N 118.050 118.050 120.102 -2.052 RESID 174 (E): HA 4.810 4.810 4.825 -0.015 RESID 174 (E): CA 54.810 54.810 54.703 0.107 RESID 174 (E): CB 34.430 34.430 33.026 1.404 RESID 174 (E): H 8.900 8.900 8.485 0.415 RESID 175 (K): N 124.160 124.160 121.520 2.640 RESID 175 (K): HA 4.460 4.460 4.337 0.123 RESID 175 (K): CA 58.020 58.020 56.019 2.001 RESID 175 (K): CB 33.560 33.560 32.129 1.431 RESID 175 (K): H 8.960 8.960 8.696 0.264 RESID 176 (I): N 124.620 124.620 116.364 8.256 RESID 176 (I): HA 4.220 4.220 3.617 0.603 RESID 176 (I): CA 61.780 61.780 64.278 -2.498 RESID 176 (I): CB 39.030 39.030 37.092 1.938 RESID 176 (I): H 8.140 8.140 7.970 0.170 N HA C CA CB H RESID 5 (K): ----- -0.511 ----- 1.979 -2.036 ----- RESID 6 (K): 1.632 -0.007 ----- 0.178 0.676 -0.066 RESID 7 (W): 1.632 0.087 ----- 0.893 0.031 0.190 RESID 8 (Y): -0.872 -0.154 ----- 1.032 -0.177 0.026 RESID 9 (I): -1.121 -0.412 ----- 1.168 -0.441 0.494 RESID 10 (V): 1.611 -0.441 ----- 0.423 -1.182 0.550 RESID 11 (L): -3.235 -0.061 ----- -0.420 1.358 -1.017 RESID 12 (T): -1.105 0.130 ----- -1.754 -1.538 0.325 RESID 13 (M): -1.753 -0.360 ----- 1.851 1.407 -0.845 RESID 14 (S): ----- -0.007 ----- -0.396 -0.349 ----- RESID 15 (G): 5.005 ----- ----- 0.166 ----- 0.657 RESID 16 (Y): -0.505 -0.192 ----- -0.118 -1.061 -0.364 RESID 17 (E): 2.206 -0.276 ----- 1.030 -0.590 2.214 RESID 18 (E): -2.236 -0.246 ----- 1.340 -0.629 0.341 RESID 19 (K): 0.110 0.152 ----- -0.661 -0.597 0.080 RESID 20 (V): 0.174 -0.048 ----- 0.847 -0.364 -0.440 RESID 21 (K): 0.067 -0.052 ----- 0.634 1.346 -0.628 RESID 22 (E): -1.458 0.156 ----- -0.262 0.475 0.373 RESID 23 (N): -1.837 0.015 ----- -0.752 0.446 0.090 RESID 24 (I): 0.217 0.126 ----- 0.779 0.420 0.190 RESID 25 (E): -1.241 0.084 ----- 0.781 -0.191 0.460 RESID 26 (K): 0.059 0.053 ----- 1.263 0.203 1.134 RESID 27 (K): 1.101 0.189 ----- 0.467 0.789 -0.572 RESID 28 (V): 9.871 -0.585 ----- 2.424 0.151 0.960 RESID 29 (E): -2.833 -0.041 ----- -0.070 0.844 0.128 RESID 30 (A): -2.281 0.090 ----- -0.395 0.793 0.243 RESID 31 (T): -1.531 0.203 ----- 0.829 1.943 0.457 RESID 32 (G): ----- ----- ----- 0.329 ----- ----- RESID 33 (I): -1.364 0.117 ----- 0.989 1.019 -0.335 RESID 34 (K): 0.370 0.051 ----- -0.873 0.715 -0.004 RESID 35 (N): ----- -0.146 ----- -0.113 -0.348 ----- RESID 36 (L): -1.054 0.027 ----- -0.259 1.426 0.388 RESID 37 (V): -0.405 0.315 ----- -0.160 0.950 0.271 RESID 38 (G): 1.264 ----- ----- 0.401 ----- 0.197 RESID 39 (R): 5.939 -0.355 ----- 1.893 0.533 0.421 RESID 40 (I): -5.310 0.617 ----- 0.178 1.757 -0.681 RESID 41 (V): 5.845 -0.084 ----- 0.639 1.461 0.455 RESID 42 (I): 7.063 0.089 ----- -0.267 -0.887 0.289 RESID 43 (P): ----- 0.182 ----- -1.238 -0.371 ----- RESID 44 (I): 3.687 0.844 ----- -3.812 3.141 0.706 RESID 45 (R): 2.705 0.428 ----- -0.870 1.558 0.907 RESID 52 (S): ----- -0.084 ----- 1.155 -1.587 ----- RESID 53 (E): 1.172 0.154 ----- -1.751 1.381 -0.324 RESID 54 (K): 8.551 0.358 ----- 0.185 1.730 0.605 RESID 55 (L): 3.604 -0.249 ----- 0.738 0.703 -0.571 RESID 56 (F): -0.632 -0.062 ----- -0.456 -0.928 1.186 RESID 57 (P): ----- -0.348 ----- 0.645 -0.583 ----- RESID 58 (G): 3.431 ----- ----- -0.374 ----- 1.779 RESID 59 (Y): -2.615 0.329 ----- -3.196 -0.665 0.115 RESID 60 (V): -1.928 -0.301 ----- 0.859 -1.587 0.385 RESID 61 (F): 2.196 -0.372 ----- 1.922 -1.699 -0.149 RESID 62 (V): 6.578 0.222 ----- 1.258 0.620 0.177 RESID 63 (E): 5.609 -0.552 ----- -0.525 -0.837 0.505 RESID 64 (M): -0.107 0.177 ----- 1.466 -1.109 1.279 RESID 65 (I): 4.211 -0.418 ----- 0.205 -0.962 -0.266 RESID 66 (M): -3.169 0.443 ----- -3.435 -3.425 -0.609 RESID 67 (N): 1.893 -0.155 ----- -2.035 -1.995 -0.547 RESID 68 (D): ----- -0.055 ----- 0.957 -0.037 ----- RESID 69 (E): -0.208 0.062 ----- 1.077 -0.348 -0.556 RESID 70 (A): 0.880 -0.378 ----- 0.540 2.357 0.570 RESID 71 (Y): -2.344 0.026 ----- -0.393 0.323 0.195 RESID 72 (N): -0.922 -0.014 ----- 0.739 0.870 0.259 RESID 73 (F): 5.356 -0.382 ----- 1.280 0.004 0.784 RESID 74 (V): 0.278 -0.211 ----- 1.290 0.645 -0.555 RESID 75 (R): -4.366 -0.141 ----- -0.024 -0.278 0.558 RESID 76 (S): -2.062 -0.073 ----- 0.405 0.542 -0.181 RESID 77 (V): 4.020 -0.229 ----- 0.765 -1.341 -0.289 RESID 78 (P): ----- -0.426 ----- 1.030 -0.639 ----- RESID 79 (Y): -3.853 -0.314 ----- 1.233 -1.337 -0.358 RESID 80 (V): 2.069 -0.399 ----- 2.586 -1.062 0.323 RESID 81 (M): 2.750 0.061 ----- 0.271 0.788 0.677 RESID 82 (G): -1.047 ----- ----- -1.066 ----- -0.418 RESID 83 (F): 0.482 0.303 ----- 1.003 1.282 1.240 RESID 84 (V): 1.171 -0.167 ----- 4.854 -0.558 0.680 RESID 85 (S): 3.078 0.437 ----- 1.223 2.732 0.552 RESID 86 (S): -1.892 0.741 ----- -1.341 0.580 -0.290 RESID 88 (G): ----- ----- ----- 0.375 ----- ----- RESID 89 (Q): -2.202 0.800 ----- -4.412 1.761 -0.636 RESID 90 (P): ----- -0.073 ----- 0.230 -0.755 ----- RESID 91 (V): 2.562 -0.288 ----- 2.813 2.654 0.142 RESID 92 (P): ----- -0.008 ----- -0.383 -0.766 ----- RESID 93 (V): 2.141 -0.272 ----- 1.563 0.257 0.618 RESID 94 (K): 0.044 ----- ----- 0.277 -0.064 0.403 RESID 96 (R): ----- 0.066 ----- -0.316 0.176 ----- RESID 97 (E): -3.458 -0.092 ----- 0.302 0.271 -0.930 RESID 98 (M): -5.066 0.300 ----- -4.712 -2.295 -0.533 RESID 99 (R): -0.033 0.013 ----- 0.402 0.889 -1.253 RESID 100 (P): ----- -0.213 ----- 0.347 -0.663 ----- RESID 101 (I): -4.886 -0.510 ----- 0.179 -1.838 -1.518 RESID 102 (L): -2.423 -0.000 ----- -0.633 0.319 -0.615 RESID 103 (R): -0.653 0.370 ----- 0.756 0.540 0.356 RESID 104 (L): 2.898 -0.032 ----- 1.316 0.179 1.146 RESID 105 (A): -0.883 0.274 ----- -0.208 0.840 -0.044 RESID 106 (G): -0.693 ----- ----- -0.160 ----- 0.042 RESID 107 (L): -1.493 0.085 ----- -1.061 0.534 0.061 RESID 108 (E): 0.985 -0.084 ----- 0.531 1.628 -0.642 RESID 109 (E): 1.439 ----- ----- ----- ----- 0.003 RESID 110 (Y): -5.258 -0.054 ----- -0.625 0.244 -0.252 RESID 111 (E): -0.292 0.211 ----- -0.897 1.397 -0.155 RESID 112 (E): 4.704 -0.156 ----- 1.615 -1.095 0.272 RESID 113 (K): 1.208 0.407 ----- -1.471 0.267 -0.019 RESID 114 (K): -2.161 0.162 ----- -1.506 0.569 -0.974 RESID 115 (K): 6.453 0.081 ----- 0.259 0.452 1.158 RESID 116 (P): ----- 0.147 ----- 0.228 1.562 ----- RESID 117 (V): 0.058 0.607 ----- -2.296 0.398 -0.168 RESID 118 (K): 0.304 -0.032 ----- -0.035 0.326 0.845 RESID 119 (V): 1.701 -0.357 ----- 1.139 -1.069 -0.312 RESID 120 (E): 3.413 0.086 ----- -1.263 0.081 -0.442 RESID 121 (L): 5.810 0.257 ----- 0.358 0.001 0.630 RESID 122 (G): ----- ----- ----- 0.205 ----- ----- RESID 123 (F): 0.411 0.223 ----- 1.025 2.549 0.602 RESID 124 (K): 0.691 -0.144 ----- -0.672 0.242 0.598 RESID 125 (V): 1.197 -0.558 ----- 2.951 -0.016 -0.174 RESID 126 (G): 1.011 ----- ----- -0.374 ----- -0.321 RESID 127 (D): -0.409 0.166 ----- 0.084 -0.351 0.227 RESID 128 (M): -0.749 0.443 ----- -0.893 -0.780 0.239 RESID 129 (V): -4.720 0.216 ----- -1.159 0.640 -0.120 RESID 130 (K): -4.680 -0.181 ----- -0.230 -0.597 0.926 RESID 131 (I): 3.743 0.255 ----- -0.170 -1.768 -0.214 RESID 132 (I): 1.588 0.122 ----- -0.069 -0.227 0.366 RESID 133 (S): -2.971 0.175 ----- -1.047 -1.303 -0.290 RESID 134 (G): -0.960 ----- ----- 0.089 ----- 0.715 RESID 135 (P): ----- -0.655 ----- 0.808 -0.349 ----- RESID 136 (F): -4.616 -0.684 ----- 1.317 -0.425 0.696 RESID 137 (E): -0.588 -0.650 ----- 0.252 0.520 -0.317 RESID 138 (D): 2.368 -1.337 ----- 2.486 1.298 0.743 RESID 139 (F): 0.298 -0.220 ----- 2.374 -2.715 0.894 RESID 140 (A): -5.096 0.892 ----- -0.908 1.554 -0.261 RESID 141 (G): -4.049 ----- ----- 1.449 ----- -0.173 RESID 142 (V): -2.267 0.279 ----- -0.756 0.218 -0.281 RESID 143 (I): -1.855 -0.319 ----- 2.728 2.194 0.004 RESID 144 (K): 0.500 0.246 ----- -1.264 -0.572 0.277 RESID 145 (E): -1.221 -0.031 ----- 0.478 0.759 -0.040 RESID 146 (I): -0.125 -0.035 ----- 2.929 2.520 -0.027 RESID 147 (D): -2.890 0.105 ----- -0.453 -0.373 0.192 RESID 148 (P): ----- -0.188 ----- 1.227 -0.109 ----- RESID 149 (E): 3.578 0.124 ----- 0.838 1.210 -0.883 RESID 150 (R): -1.647 -0.290 ----- 0.661 -0.985 -0.333 RESID 151 (Q): -0.593 -0.429 ----- 0.471 -0.157 -0.374 RESID 152 (E): -3.636 0.153 ----- -1.032 1.135 -0.360 RESID 153 (L): -1.976 0.078 ----- -0.601 0.731 1.103 RESID 154 (K): -2.516 0.222 ----- -0.244 0.221 -0.473 RESID 155 (V): 4.082 -0.446 ----- 0.040 -0.943 1.066 RESID 156 (N): 2.286 0.196 ----- 0.041 -0.230 -0.019 RESID 157 (V): -1.963 0.263 ----- -1.440 1.000 -0.149 RESID 158 (T): -0.956 -0.078 ----- -0.022 0.330 0.089 RESID 159 (I): 5.940 -0.159 ----- 0.699 -0.246 0.421 RESID 160 (F): 3.538 0.209 ----- -0.200 0.860 -0.160 RESID 161 (G): 0.233 ----- ----- 0.214 ----- -0.071 RESID 162 (R): 1.859 0.177 ----- 0.446 -0.653 0.228 RESID 163 (E): 2.029 -0.294 ----- 1.037 -0.903 -0.124 RESID 164 (T): 4.911 0.089 ----- 0.062 1.983 0.317 RESID 165 (P): ----- 0.152 ----- -0.331 -0.140 ----- RESID 166 (V): 0.223 -0.275 ----- 2.133 -0.966 0.123 RESID 167 (V): -1.868 0.764 ----- 0.397 -0.088 -0.179 RESID 168 (L): 4.591 0.052 ----- 0.400 0.323 0.987 RESID 169 (H): 3.673 0.246 ----- 0.891 2.328 1.259 RESID 170 (V): -3.402 -0.102 ----- -0.492 -0.356 -0.705 RESID 171 (S): 3.535 0.127 ----- 0.258 1.240 0.020 RESID 172 (E): -1.917 -0.222 ----- 0.934 0.717 0.236 RESID 173 (V): -7.741 0.895 ----- -0.968 1.123 -0.167 RESID 174 (E): -2.052 -0.015 ----- 0.107 1.404 0.415 RESID 175 (K): 2.640 0.123 ----- 2.001 1.431 0.264 RESID 176 (I): 8.256 0.603 ----- -2.498 1.938 0.170 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 145 Average Difference: -0.362 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 174 Average Difference: -0.011 +/- 0.362 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: 1.328 ppm Count: 164 Average Difference: -0.188 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 152 Average Difference: -0.188 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 145 Average Difference: -0.128 +/- 0.590 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.218 0.082 RESID 2 (A): CA 52.580 52.580 53.484 -0.904 RESID 2 (A): CB 19.520 19.520 19.065 0.455 RESID 5 (K): HA 4.020 4.020 4.421 -0.401 RESID 5 (K): CA 57.010 57.010 55.462 1.548 RESID 5 (K): CB 34.070 34.070 34.431 -0.361 RESID 6 (K): N 121.780 121.780 118.308 3.472 RESID 6 (K): HA 4.610 4.610 4.711 -0.101 RESID 6 (K): CA 54.380 54.380 53.865 0.515 RESID 6 (K): CB 36.280 36.280 35.812 0.468 RESID 6 (K): H 8.200 8.200 8.029 0.171 RESID 7 (W): N 119.830 119.830 118.809 1.021 RESID 7 (W): HA 5.050 5.050 5.234 -0.184 RESID 7 (W): CA 57.360 57.360 56.476 0.884 RESID 7 (W): CB 31.110 31.110 30.950 0.160 RESID 7 (W): H 8.560 8.560 8.538 0.022 RESID 8 (Y): N 119.950 119.950 120.736 -0.786 RESID 8 (Y): HA 4.730 4.730 4.963 -0.233 RESID 8 (Y): CA 57.200 57.200 56.429 0.771 RESID 8 (Y): CB 42.050 42.050 42.328 -0.278 RESID 8 (Y): H 9.240 9.240 9.218 0.022 RESID 9 (I): N 119.610 119.610 120.606 -0.996 RESID 9 (I): HA 4.100 4.100 4.718 -0.618 RESID 9 (I): CA 61.320 61.320 60.492 0.828 RESID 9 (I): CB 38.620 38.620 38.519 0.101 RESID 9 (I): H 9.270 9.270 8.866 0.404 RESID 10 (V): N 128.380 128.380 127.487 0.893 RESID 10 (V): HA 3.800 3.800 4.428 -0.628 RESID 10 (V): CA 61.420 61.420 61.787 -0.367 RESID 10 (V): CB 32.900 32.900 33.516 -0.616 RESID 10 (V): H 9.000 9.000 8.610 0.390 RESID 11 (L): N 125.330 125.330 126.565 -1.235 RESID 11 (L): HA 5.080 5.080 5.217 -0.137 RESID 11 (L): CA 53.040 53.040 53.914 -0.875 RESID 11 (L): CB 44.240 44.240 41.959 2.281 RESID 11 (L): H 8.190 8.190 8.637 -0.447 RESID 12 (T): N 116.620 116.620 114.165 2.455 RESID 12 (T): HA 4.750 4.750 4.646 0.104 RESID 12 (T): CA 59.740 59.740 61.011 -1.271 RESID 12 (T): CB 70.740 70.740 71.360 -0.620 RESID 12 (T): H 9.150 9.150 8.518 0.632 RESID 13 (M): N 120.640 120.640 122.295 -1.655 RESID 13 (M): HA 4.380 4.380 4.801 -0.421 RESID 13 (M): CA 55.650 55.650 55.172 0.478 RESID 13 (M): CB 33.480 33.480 34.044 -0.564 RESID 13 (M): H 8.280 8.280 8.917 -0.637 RESID 14 (S): HA 4.240 4.240 4.140 0.100 RESID 14 (S): CA 60.050 60.050 60.400 -0.350 RESID 14 (S): CB 62.840 62.840 63.101 -0.261 RESID 15 (G): N 116.580 116.580 112.430 4.150 RESID 15 (G): CA 45.310 45.310 45.072 0.238 RESID 15 (G): H 9.150 9.150 8.610 0.540 RESID 16 (Y): N 119.700 119.700 119.798 -0.098 RESID 16 (Y): HA 4.450 4.450 4.612 -0.162 RESID 16 (Y): CA 58.600 58.600 57.370 1.230 RESID 16 (Y): CB 38.030 38.030 38.474 -0.444 RESID 16 (Y): H 8.000 8.000 8.340 -0.340 RESID 17 (E): N 123.180 123.180 122.361 0.819 RESID 17 (E): HA 3.600 3.600 3.935 -0.335 RESID 17 (E): CA 62.540 62.540 60.520 2.020 RESID 17 (E): CB 28.630 28.630 28.690 -0.060 RESID 17 (E): H 10.430 10.430 8.783 1.647 RESID 18 (E): N 116.360 116.360 118.165 -1.805 RESID 18 (E): HA 3.810 3.810 4.062 -0.252 RESID 18 (E): CA 60.820 60.820 59.519 1.301 RESID 18 (E): CB 28.410 28.410 29.158 -0.748 RESID 18 (E): H 9.090 9.090 8.806 0.284 RESID 19 (K): N 119.760 119.760 118.585 1.175 RESID 19 (K): HA 4.170 4.170 4.042 0.128 RESID 19 (K): CA 58.390 58.390 59.182 -0.792 RESID 19 (K): CB 31.870 31.870 32.254 -0.384 RESID 19 (K): H 7.460 7.460 7.996 -0.536 RESID 20 (V): N 121.290 121.290 121.120 0.170 RESID 20 (V): HA 3.680 3.680 3.856 -0.176 RESID 20 (V): CA 68.080 68.080 67.371 0.709 RESID 20 (V): CB 31.380 31.380 31.821 -0.441 RESID 20 (V): H 8.310 8.310 8.216 0.094 RESID 21 (K): N 119.620 119.620 120.317 -0.697 RESID 21 (K): HA 3.860 3.860 3.936 -0.076 RESID 21 (K): CA 60.830 60.830 60.395 0.435 RESID 21 (K): CB 33.590 33.590 32.342 1.248 RESID 21 (K): H 7.860 7.860 8.617 -0.757 RESID 22 (E): N 116.940 116.940 118.274 -1.334 RESID 22 (E): HA 4.200 4.200 4.013 0.187 RESID 22 (E): CA 59.100 59.100 59.405 -0.305 RESID 22 (E): CB 30.000 30.000 29.434 0.566 RESID 22 (E): H 8.160 8.160 8.054 0.106 RESID 23 (N): N 117.540 117.540 119.136 -1.596 RESID 23 (N): HA 4.530 4.530 4.570 -0.040 RESID 23 (N): CA 56.150 56.150 56.327 -0.177 RESID 23 (N): CB 39.050 39.050 38.970 0.080 RESID 23 (N): H 8.540 8.540 7.886 0.654 RESID 24 (I): N 121.520 121.520 120.770 0.750 RESID 24 (I): HA 3.660 3.660 3.520 0.140 RESID 24 (I): CA 67.060 67.060 65.853 1.206 RESID 24 (I): CB 38.130 38.130 37.807 0.323 RESID 24 (I): H 8.800 8.800 8.544 0.256 RESID 25 (E): N 118.660 118.660 120.206 -1.546 RESID 25 (E): HA 3.890 3.890 3.847 0.043 RESID 25 (E): CA 60.510 60.510 59.824 0.686 RESID 25 (E): CB 29.360 29.360 29.550 -0.190 RESID 25 (E): H 8.290 8.290 7.878 0.412 RESID 26 (K): N 118.220 118.220 118.575 -0.355 RESID 26 (K): HA 4.200 4.200 4.129 0.071 RESID 26 (K): CA 59.100 59.100 58.970 0.130 RESID 26 (K): CB 32.570 32.570 32.610 -0.040 RESID 26 (K): H 8.650 8.650 7.719 0.931 RESID 27 (K): N 121.810 121.810 120.524 1.286 RESID 27 (K): HA 4.260 4.260 4.066 0.194 RESID 27 (K): CA 59.520 59.520 59.521 -0.001 RESID 27 (K): CB 32.950 32.950 32.403 0.547 RESID 27 (K): H 8.000 8.000 8.414 -0.414 RESID 28 (V): N 122.370 122.370 117.824 4.546 RESID 28 (V): HA 3.660 3.660 4.076 -0.416 RESID 28 (V): CA 67.060 67.060 65.639 1.421 RESID 28 (V): CB 31.940 31.940 32.173 -0.234 RESID 28 (V): H 8.710 8.710 7.828 0.882 RESID 29 (E): N 118.960 118.960 119.909 -0.949 RESID 29 (E): HA 4.050 4.050 4.088 -0.038 RESID 29 (E): CA 59.150 59.150 59.161 -0.011 RESID 29 (E): CB 29.850 29.850 28.983 0.867 RESID 29 (E): H 7.640 7.640 7.571 0.069 RESID 30 (A): N 119.820 119.820 122.432 -2.612 RESID 30 (A): HA 4.260 4.260 4.140 0.120 RESID 30 (A): CA 54.570 54.570 55.143 -0.573 RESID 30 (A): CB 19.290 19.290 18.609 0.681 RESID 30 (A): H 8.250 8.250 8.011 0.239 RESID 31 (T): N 106.190 106.190 107.278 -1.088 RESID 31 (T): HA 4.400 4.400 4.266 0.134 RESID 31 (T): CA 62.780 62.780 61.648 1.133 RESID 31 (T): CB 71.500 71.500 69.150 2.350 RESID 31 (T): H 7.970 7.970 7.688 0.282 RESID 32 (G): CA 46.330 46.330 46.016 0.314 RESID 33 (I): N 119.090 119.090 121.122 -2.032 RESID 33 (I): HA 4.230 4.230 3.904 0.326 RESID 33 (I): CA 61.220 61.220 61.499 -0.279 RESID 33 (I): CB 37.120 37.120 37.192 -0.072 RESID 33 (I): H 7.490 7.490 7.292 0.198 RESID 34 (K): N 123.550 123.550 126.297 -2.747 RESID 34 (K): HA 4.270 4.270 4.497 -0.227 RESID 34 (K): CA 57.300 57.300 56.654 0.646 RESID 34 (K): CB 33.170 33.170 32.220 0.950 RESID 34 (K): H 7.880 7.880 8.069 -0.189 RESID 35 (N): HA 4.540 4.540 4.832 -0.292 RESID 35 (N): CA 54.190 54.190 53.409 0.781 RESID 35 (N): CB 37.990 37.990 37.685 0.305 RESID 36 (L): N 117.980 117.980 119.503 -1.523 RESID 36 (L): HA 4.370 4.370 4.519 -0.149 RESID 36 (L): CA 56.410 56.410 55.865 0.545 RESID 36 (L): CB 43.880 43.880 43.823 0.057 RESID 36 (L): H 7.640 7.640 7.494 0.146 RESID 37 (V): N 116.140 116.140 116.641 -0.501 RESID 37 (V): HA 4.310 4.310 4.355 -0.045 RESID 37 (V): CA 61.400 61.400 61.433 -0.033 RESID 37 (V): CB 34.360 34.360 33.410 0.950 RESID 37 (V): H 7.430 7.430 7.576 -0.146 RESID 38 (G): N 116.760 116.760 113.913 2.847 RESID 38 (G): CA 44.770 44.770 43.971 0.799 RESID 38 (G): H 9.100 9.100 9.137 -0.037 RESID 39 (R): N 126.690 126.690 120.768 5.922 RESID 39 (R): HA 4.220 4.220 4.573 -0.353 RESID 39 (R): CA 57.320 57.320 55.367 1.953 RESID 39 (R): CB 32.400 32.400 31.664 0.736 RESID 39 (R): H 8.600 8.600 8.020 0.580 RESID 40 (I): N 117.670 117.670 123.231 -5.561 RESID 40 (I): HA 5.310 5.310 4.596 0.714 RESID 40 (I): CA 60.750 60.750 60.831 -0.081 RESID 40 (I): CB 41.290 41.290 39.548 1.742 RESID 40 (I): H 7.920 7.920 8.526 -0.606 RESID 41 (V): N 125.420 125.420 127.239 -1.819 RESID 41 (V): HA 4.640 4.640 4.532 0.108 RESID 41 (V): CA 61.130 61.130 61.102 0.028 RESID 41 (V): CB 36.670 36.670 35.974 0.696 RESID 41 (V): H 9.720 9.720 9.573 0.147 RESID 42 (I): N 125.680 125.680 123.269 2.411 RESID 42 (I): HA 4.820 4.820 4.818 0.002 RESID 42 (I): CA 58.340 58.340 58.067 0.273 RESID 42 (I): CB 40.300 40.300 39.603 0.697 RESID 42 (I): H 8.610 8.610 8.637 -0.027 RESID 43 (P): HA 4.600 4.600 4.614 -0.014 RESID 43 (P): CA 63.130 63.130 63.657 -0.527 RESID 43 (P): CB 31.770 31.770 32.136 -0.366 RESID 44 (I): N 123.410 123.410 116.263 7.147 RESID 44 (I): HA 4.750 4.750 4.151 0.599 RESID 44 (I): CA 59.740 59.740 61.372 -1.632 RESID 44 (I): CB 41.360 41.360 38.619 2.741 RESID 44 (I): H 8.530 8.530 7.478 1.052 RESID 45 (R): N 122.390 122.390 127.138 -4.748 RESID 45 (R): HA 4.380 4.380 4.141 0.239 RESID 45 (R): CA 56.360 56.360 57.879 -1.519 RESID 45 (R): CB 31.700 31.700 30.131 1.569 RESID 45 (R): H 8.440 8.440 8.631 -0.191 RESID 52 (S): HA 4.510 4.510 4.497 0.013 RESID 52 (S): CA 58.340 58.340 57.705 0.635 RESID 52 (S): CB 64.070 64.070 64.234 -0.164 RESID 53 (E): N 122.640 122.640 125.052 -2.412 RESID 53 (E): HA 4.430 4.430 4.226 0.204 RESID 53 (E): CA 55.810 55.810 57.452 -1.642 RESID 53 (E): CB 31.680 31.680 30.055 1.625 RESID 53 (E): H 8.200 8.200 8.850 -0.650 RESID 54 (K): N 123.670 123.670 115.625 8.045 RESID 54 (K): HA 4.390 4.390 4.027 0.363 RESID 54 (K): CA 56.710 56.710 56.418 0.292 RESID 54 (K): CB 32.040 32.040 30.081 1.959 RESID 54 (K): H 8.480 8.480 8.117 0.363 RESID 55 (L): N 124.190 124.190 119.637 4.553 RESID 55 (L): HA 3.850 3.850 3.725 0.125 RESID 55 (L): CA 57.230 57.230 56.113 1.117 RESID 55 (L): CB 43.730 43.730 41.718 2.012 RESID 55 (L): H 7.450 7.450 7.634 -0.184 RESID 56 (F): N 115.250 115.250 113.126 2.124 RESID 56 (F): HA 4.760 4.760 4.827 -0.067 RESID 56 (F): CA 53.950 53.950 53.801 0.149 RESID 56 (F): CB 39.520 39.520 39.724 -0.204 RESID 56 (F): H 8.940 8.940 7.298 1.642 RESID 57 (P): HA 4.230 4.230 4.475 -0.245 RESID 57 (P): CA 64.460 64.460 63.073 1.387 RESID 57 (P): CB 31.570 31.570 32.148 -0.578 RESID 58 (G): N 114.370 114.370 110.259 4.111 RESID 58 (G): CA 45.470 45.470 46.118 -0.648 RESID 58 (G): H 10.660 10.660 8.493 2.167 RESID 59 (Y): N 118.230 118.230 120.385 -2.155 RESID 59 (Y): HA 5.220 5.220 4.824 0.396 RESID 59 (Y): CA 54.540 54.540 57.105 -2.565 RESID 59 (Y): CB 39.190 39.190 39.749 -0.559 RESID 59 (Y): H 7.760 7.760 7.565 0.195 RESID 60 (V): N 120.900 120.900 121.671 -0.771 RESID 60 (V): HA 4.180 4.180 4.216 -0.036 RESID 60 (V): CA 62.380 62.380 60.479 1.901 RESID 60 (V): CB 34.570 34.570 35.455 -0.884 RESID 60 (V): H 8.790 8.790 8.243 0.547 RESID 61 (F): N 127.100 127.100 124.624 2.476 RESID 61 (F): HA 5.090 5.090 5.670 -0.580 RESID 61 (F): CA 58.240 58.240 56.484 1.756 RESID 61 (F): CB 39.400 39.400 41.265 -1.865 RESID 61 (F): H 8.490 8.490 8.464 0.026 RESID 62 (V): N 123.500 123.500 117.392 6.108 RESID 62 (V): HA 4.950 4.950 4.767 0.183 RESID 62 (V): CA 61.300 61.300 59.256 2.044 RESID 62 (V): CB 35.450 35.450 35.555 -0.105 RESID 62 (V): H 9.430 9.430 8.953 0.477 RESID 63 (E): N 132.530 132.530 125.747 6.783 RESID 63 (E): HA 4.390 4.390 5.165 -0.775 RESID 63 (E): CA 53.970 53.970 54.545 -0.575 RESID 63 (E): CB 29.750 29.750 30.631 -0.881 RESID 63 (E): H 8.410 8.410 7.653 0.757 RESID 64 (M): N 121.990 121.990 120.578 1.412 RESID 64 (M): HA 5.200 5.200 5.190 0.010 RESID 64 (M): CA 55.670 55.670 54.302 1.368 RESID 64 (M): CB 36.650 36.650 36.771 -0.121 RESID 64 (M): H 9.690 9.690 8.585 1.105 RESID 65 (I): N 121.320 121.320 116.469 4.851 RESID 65 (I): HA 4.200 4.200 4.580 -0.380 RESID 65 (I): CA 60.660 60.660 60.407 0.253 RESID 65 (I): CB 38.520 38.520 39.726 -1.206 RESID 65 (I): H 8.040 8.040 8.072 -0.032 RESID 66 (M): N 123.000 123.000 126.661 -3.661 RESID 66 (M): HA 4.800 4.800 4.495 0.305 RESID 66 (M): CA 52.940 52.940 54.081 -1.141 RESID 66 (M): CB 29.770 29.770 30.188 -0.418 RESID 66 (M): H 7.980 7.980 8.656 -0.676 RESID 67 (N): N 123.240 123.240 123.315 -0.075 RESID 67 (N): HA 4.590 4.590 4.977 -0.387 RESID 67 (N): CA 51.180 51.180 52.238 -1.058 RESID 67 (N): CB 38.750 38.750 41.086 -2.336 RESID 67 (N): H 7.450 7.450 7.927 -0.477 RESID 68 (D): HA 4.320 4.320 4.445 -0.125 RESID 68 (D): CA 58.170 58.170 57.313 0.857 RESID 68 (D): CB 40.670 40.670 40.343 0.327 RESID 69 (E): N 119.550 119.550 120.253 -0.703 RESID 69 (E): HA 4.050 4.050 4.253 -0.203 RESID 69 (E): CA 59.840 59.840 58.890 0.950 RESID 69 (E): CB 29.210 29.210 29.163 0.047 RESID 69 (E): H 8.100 8.100 8.625 -0.525 RESID 70 (A): N 123.570 123.570 121.883 1.687 RESID 70 (A): HA 3.960 3.960 4.105 -0.145 RESID 70 (A): CA 55.460 55.460 55.468 -0.007 RESID 70 (A): CB 20.210 20.210 17.961 2.249 RESID 70 (A): H 8.670 8.670 8.626 0.044 RESID 71 (Y): N 117.620 117.620 119.687 -2.067 RESID 71 (Y): HA 3.860 3.860 4.088 -0.228 RESID 71 (Y): CA 61.760 61.760 62.288 -0.528 RESID 71 (Y): CB 38.710 38.710 38.473 0.237 RESID 71 (Y): H 8.520 8.520 7.759 0.761 RESID 72 (N): N 116.000 116.000 117.338 -1.338 RESID 72 (N): HA 4.240 4.240 4.366 -0.126 RESID 72 (N): CA 56.370 56.370 55.991 0.379 RESID 72 (N): CB 38.560 38.560 38.113 0.447 RESID 72 (N): H 8.200 8.200 8.107 0.093 RESID 73 (F): N 121.670 121.670 120.976 0.694 RESID 73 (F): HA 4.100 4.100 4.430 -0.330 RESID 73 (F): CA 61.320 61.320 60.065 1.256 RESID 73 (F): CB 39.470 39.470 39.645 -0.175 RESID 73 (F): H 8.200 8.200 8.362 -0.162 RESID 74 (V): N 117.970 117.970 121.425 -3.455 RESID 74 (V): HA 3.530 3.530 3.469 0.061 RESID 74 (V): CA 66.510 66.510 65.960 0.550 RESID 74 (V): CB 32.350 32.350 30.473 1.877 RESID 74 (V): H 7.980 7.980 8.968 -0.988 RESID 75 (R): N 115.600 115.600 119.004 -3.404 RESID 75 (R): HA 3.780 3.780 3.855 -0.075 RESID 75 (R): CA 57.780 57.780 57.682 0.098 RESID 75 (R): CB 29.070 29.070 29.296 -0.226 RESID 75 (R): H 8.360 8.360 8.079 0.281 RESID 76 (S): N 109.450 109.450 111.008 -1.558 RESID 76 (S): HA 4.290 4.290 4.315 -0.025 RESID 76 (S): CA 58.560 58.560 58.102 0.458 RESID 76 (S): CB 63.860 63.860 63.592 0.268 RESID 76 (S): H 7.160 7.160 7.159 0.001 RESID 77 (V): N 127.930 127.930 125.706 2.224 RESID 77 (V): HA 3.980 3.980 3.991 -0.011 RESID 77 (V): CA 61.160 61.160 60.547 0.613 RESID 77 (V): CB 32.100 32.100 32.871 -0.771 RESID 77 (V): H 7.350 7.350 8.010 -0.660 RESID 78 (P): HA 3.940 3.940 4.122 -0.182 RESID 78 (P): CA 64.500 64.500 63.427 1.073 RESID 78 (P): CB 31.420 31.420 31.529 -0.109 RESID 79 (Y): N 110.660 110.660 114.301 -3.641 RESID 79 (Y): HA 3.810 3.810 4.069 -0.259 RESID 79 (Y): CA 60.350 60.350 58.247 2.103 RESID 79 (Y): CB 35.570 35.570 36.483 -0.913 RESID 79 (Y): H 7.820 7.820 8.127 -0.307 RESID 80 (V): N 121.530 121.530 119.850 1.680 RESID 80 (V): HA 3.800 3.800 4.295 -0.495 RESID 80 (V): CA 64.720 64.720 61.090 3.630 RESID 80 (V): CB 31.480 31.480 32.565 -1.085 RESID 80 (V): H 7.700 7.700 7.228 0.472 RESID 81 (M): N 126.560 126.560 125.446 1.114 RESID 81 (M): HA 4.550 4.550 4.424 0.126 RESID 81 (M): CA 55.450 55.450 56.937 -1.487 RESID 81 (M): CB 33.710 33.710 33.436 0.274 RESID 81 (M): H 9.140 9.140 8.298 0.842 RESID 82 (G): N 104.840 104.840 103.897 0.943 RESID 82 (G): CA 44.300 44.300 44.335 -0.035 RESID 82 (G): H 7.170 7.170 7.140 0.030 RESID 83 (F): N 117.510 117.510 118.214 -0.704 RESID 83 (F): HA 5.530 5.530 4.956 0.574 RESID 83 (F): CA 56.240 56.240 56.514 -0.274 RESID 83 (F): CB 43.050 43.050 42.397 0.653 RESID 83 (F): H 8.540 8.540 8.062 0.478 RESID 84 (V): N 124.460 124.460 122.473 1.987 RESID 84 (V): HA 3.990 3.990 4.144 -0.154 RESID 84 (V): CA 66.380 66.380 62.768 3.612 RESID 84 (V): CB 31.200 31.200 32.824 -1.623 RESID 84 (V): H 8.670 8.670 8.159 0.511 RESID 85 (S): N 125.090 125.090 120.495 4.595 RESID 85 (S): HA 5.290 5.290 4.709 0.581 RESID 85 (S): CA 58.750 58.750 57.779 0.972 RESID 85 (S): CB 67.990 67.990 64.761 3.229 RESID 85 (S): H 8.610 8.610 8.160 0.450 RESID 86 (S): N 115.890 115.890 118.941 -3.051 RESID 86 (S): HA 5.290 5.290 4.612 0.678 RESID 86 (S): CA 57.760 57.760 60.198 -2.438 RESID 86 (S): CB 64.280 64.280 63.534 0.746 RESID 86 (S): H 8.580 8.580 8.896 -0.316 RESID 88 (G): CA 44.930 44.930 44.429 0.500 RESID 89 (Q): N 118.410 118.410 120.373 -1.963 RESID 89 (Q): HA 4.860 4.860 4.244 0.616 RESID 89 (Q): CA 52.360 52.360 56.494 -4.134 RESID 89 (Q): CB 30.650 30.650 28.812 1.838 RESID 89 (Q): H 7.470 7.470 8.219 -0.749 RESID 90 (P): HA 4.520 4.520 4.610 -0.090 RESID 90 (P): CA 62.940 62.940 62.724 0.216 RESID 90 (P): CB 31.710 31.710 32.506 -0.796 RESID 91 (V): N 120.070 120.070 123.709 -3.639 RESID 91 (V): HA 4.200 4.200 4.579 -0.379 RESID 91 (V): CA 62.090 62.090 59.315 2.775 RESID 91 (V): CB 33.740 33.740 33.154 0.586 RESID 91 (V): H 8.110 8.110 8.230 -0.120 RESID 92 (P): HA 4.420 4.420 4.133 0.287 RESID 92 (P): CA 61.770 61.770 62.343 -0.573 RESID 92 (P): CB 31.850 31.850 32.409 -0.559 RESID 93 (V): N 123.550 123.550 121.541 2.009 RESID 93 (V): HA 3.930 3.930 4.155 -0.225 RESID 93 (V): CA 62.560 62.560 62.009 0.551 RESID 93 (V): CB 32.400 32.400 32.843 -0.443 RESID 93 (V): H 8.790 8.790 8.013 0.777 RESID 94 (K): N 127.710 127.710 127.174 0.536 RESID 94 (K): CA 57.100 57.100 56.992 0.107 RESID 94 (K): CB 33.260 33.260 33.097 0.162 RESID 94 (K): H 8.970 8.970 8.412 0.558 RESID 96 (R): HA 4.090 4.090 4.037 0.053 RESID 96 (R): CA 58.850 58.850 58.531 0.319 RESID 96 (R): CB 30.120 30.120 29.916 0.204 RESID 97 (E): N 115.180 115.180 116.539 -1.359 RESID 97 (E): HA 4.160 4.160 4.080 0.080 RESID 97 (E): CA 58.800 58.800 57.841 0.959 RESID 97 (E): CB 30.040 30.040 30.107 -0.066 RESID 97 (E): H 7.040 7.040 8.115 -1.075 RESID 98 (M): N 112.910 112.910 117.419 -4.509 RESID 98 (M): HA 4.650 4.650 4.231 0.419 RESID 98 (M): CA 53.180 53.180 56.557 -3.377 RESID 98 (M): CB 30.440 30.440 31.788 -1.348 RESID 98 (M): H 7.410 7.410 7.100 0.310 RESID 99 (R): N 120.580 120.580 120.975 -0.395 RESID 99 (R): HA 3.930 3.930 4.135 -0.205 RESID 99 (R): CA 62.380 62.380 61.460 0.920 RESID 99 (R): CB 28.580 28.580 27.551 1.029 RESID 99 (R): H 7.330 7.330 8.454 -1.124 RESID 100 (P): HA 3.870 3.870 4.175 -0.305 RESID 100 (P): CA 65.550 65.550 65.267 0.283 RESID 100 (P): CB 30.480 30.480 31.140 -0.660 RESID 101 (I): N 114.020 114.020 118.910 -4.890 RESID 101 (I): HA 3.250 3.250 3.909 -0.659 RESID 101 (I): CA 62.640 62.640 62.756 -0.116 RESID 101 (I): CB 34.990 34.990 36.722 -1.732 RESID 101 (I): H 6.300 6.300 7.865 -1.565 RESID 102 (L): N 117.890 117.890 121.076 -3.186 RESID 102 (L): HA 3.720 3.720 3.881 -0.161 RESID 102 (L): CA 57.900 57.900 57.305 0.595 RESID 102 (L): CB 41.350 41.350 40.191 1.159 RESID 102 (L): H 8.050 8.050 8.693 -0.643 RESID 103 (R): N 118.240 118.240 119.469 -1.229 RESID 103 (R): HA 4.420 4.420 3.996 0.424 RESID 103 (R): CA 60.080 60.080 59.538 0.542 RESID 103 (R): CB 30.460 30.460 29.831 0.629 RESID 103 (R): H 8.330 8.330 7.947 0.383 RESID 104 (L): N 121.960 121.960 118.585 3.375 RESID 104 (L): HA 4.100 4.100 4.206 -0.106 RESID 104 (L): CA 58.130 58.130 56.991 1.139 RESID 104 (L): CB 42.470 42.470 42.505 -0.035 RESID 104 (L): H 8.550 8.550 7.445 1.105 RESID 105 (A): N 117.500 117.500 117.836 -0.336 RESID 105 (A): HA 4.480 4.480 4.264 0.216 RESID 105 (A): CA 52.210 52.210 52.359 -0.149 RESID 105 (A): CB 20.010 20.010 19.198 0.812 RESID 105 (A): H 7.810 7.810 7.654 0.156 RESID 106 (G): N 105.720 105.720 106.602 -0.882 RESID 106 (G): CA 45.840 45.840 45.771 0.069 RESID 106 (G): H 7.610 7.610 7.605 0.005 RESID 107 (L): N 118.210 118.210 119.756 -1.546 RESID 107 (L): HA 4.420 4.420 4.298 0.122 RESID 107 (L): CA 55.310 55.310 56.441 -1.131 RESID 107 (L): CB 43.160 43.160 42.691 0.469 RESID 107 (L): H 8.140 8.140 8.144 -0.004 RESID 108 (E): N 118.980 118.980 117.987 0.993 RESID 108 (E): HA 4.370 4.370 4.496 -0.126 RESID 108 (E): CA 55.640 55.640 55.282 0.358 RESID 108 (E): CB 33.760 33.760 31.442 2.318 RESID 108 (E): H 7.000 7.000 7.502 -0.502 RESID 109 (E): N 126.820 126.820 122.173 4.647 RESID 109 (E): H 8.650 8.650 8.644 0.006 RESID 110 (Y): N 117.680 117.680 121.186 -3.506 RESID 110 (Y): HA 4.830 4.830 4.786 0.044 RESID 110 (Y): CA 56.080 56.080 57.099 -1.019 RESID 110 (Y): CB 39.420 39.420 39.183 0.237 RESID 110 (Y): H 7.920 7.920 8.128 -0.208 RESID 111 (E): N 120.850 120.850 121.153 -0.303 RESID 111 (E): HA 4.430 4.430 4.262 0.168 RESID 111 (E): CA 54.840 54.840 55.187 -0.347 RESID 111 (E): CB 31.770 31.770 30.598 1.172 RESID 111 (E): H 8.500 8.500 8.567 -0.067 RESID 112 (E): N 125.130 125.130 120.986 4.144 RESID 112 (E): HA 4.330 4.330 4.409 -0.079 RESID 112 (E): CA 57.150 57.150 55.914 1.236 RESID 112 (E): CB 30.920 30.920 30.874 0.046 RESID 112 (E): H 8.660 8.660 8.196 0.464 RESID 113 (K): N 125.310 125.310 122.708 2.602 RESID 113 (K): HA 4.540 4.540 4.048 0.492 RESID 113 (K): CA 55.470 55.470 57.880 -2.410 RESID 113 (K): CB 33.290 33.290 32.310 0.980 RESID 113 (K): H 8.600 8.600 8.675 -0.075 RESID 114 (K): N 120.070 120.070 116.573 3.497 RESID 114 (K): HA 4.290 4.290 4.115 0.175 RESID 114 (K): CA 56.700 56.700 56.880 -0.180 RESID 114 (K): CB 33.650 33.650 31.289 2.361 RESID 114 (K): H 7.670 7.670 8.284 -0.614 RESID 115 (K): N 123.550 123.550 120.028 3.522 RESID 115 (K): HA 4.700 4.700 4.612 0.088 RESID 115 (K): CA 53.880 53.880 53.085 0.795 RESID 115 (K): CB 33.340 33.340 32.778 0.562 RESID 115 (K): H 8.650 8.650 8.087 0.563 RESID 116 (P): HA 4.620 4.620 4.351 0.269 RESID 116 (P): CA 63.190 63.190 63.050 0.140 RESID 116 (P): CB 33.720 33.720 32.183 1.537 RESID 117 (V): N 123.520 123.520 120.312 3.208 RESID 117 (V): HA 4.890 4.890 3.956 0.934 RESID 117 (V): CA 58.080 58.080 62.157 -4.077 RESID 117 (V): CB 34.620 34.620 32.349 2.271 RESID 117 (V): H 8.240 8.240 7.665 0.575 RESID 118 (K): N 126.560 126.560 126.992 -0.432 RESID 118 (K): HA 4.500 4.500 4.416 0.084 RESID 118 (K): CA 55.410 55.410 55.260 0.150 RESID 118 (K): CB 33.540 33.540 33.434 0.105 RESID 118 (K): H 9.140 9.140 8.111 1.029 RESID 119 (V): N 119.320 119.320 121.298 -1.978 RESID 119 (V): HA 4.150 4.150 4.376 -0.226 RESID 119 (V): CA 62.170 62.170 60.991 1.179 RESID 119 (V): CB 33.410 33.410 33.287 0.123 RESID 119 (V): H 7.850 7.850 8.223 -0.373 RESID 120 (E): N 122.780 122.780 126.187 -3.407 RESID 120 (E): HA 4.280 4.280 4.881 -0.601 RESID 120 (E): CA 56.130 56.130 54.945 1.185 RESID 120 (E): CB 30.150 30.150 31.965 -1.815 RESID 120 (E): H 8.250 8.250 8.536 -0.286 RESID 121 (L): N 124.100 124.100 120.900 3.200 RESID 121 (L): HA 4.220 4.220 4.361 -0.141 RESID 121 (L): CA 55.410 55.410 54.621 0.789 RESID 121 (L): CB 42.390 42.390 43.273 -0.883 RESID 121 (L): H 8.150 8.150 8.495 -0.345 RESID 122 (G): CA 45.750 45.750 45.687 0.063 RESID 123 (F): N 117.520 117.520 117.693 -0.173 RESID 123 (F): HA 4.700 4.700 5.022 -0.322 RESID 123 (F): CA 57.200 57.200 55.422 1.778 RESID 123 (F): CB 42.130 42.130 40.994 1.136 RESID 123 (F): H 7.140 7.140 7.264 -0.124 RESID 124 (K): N 120.210 120.210 120.849 -0.639 RESID 124 (K): HA 4.590 4.590 4.511 0.079 RESID 124 (K): CA 54.380 54.380 54.185 0.195 RESID 124 (K): CB 35.890 35.890 36.074 -0.184 RESID 124 (K): H 8.910 8.910 8.872 0.038 RESID 125 (V): N 120.870 120.870 120.037 0.833 RESID 125 (V): HA 3.260 3.260 3.639 -0.379 RESID 125 (V): CA 65.800 65.800 64.850 0.950 RESID 125 (V): CB 31.390 31.390 32.232 -0.842 RESID 125 (V): H 8.280 8.280 8.293 -0.013 RESID 126 (G): N 116.260 116.260 115.881 0.379 RESID 126 (G): CA 44.670 44.670 44.899 -0.229 RESID 126 (G): H 8.930 8.930 9.369 -0.439 RESID 127 (D): N 121.210 121.210 122.453 -1.243 RESID 127 (D): HA 4.640 4.640 4.497 0.143 RESID 127 (D): CA 55.500 55.500 55.843 -0.343 RESID 127 (D): CB 41.760 41.760 41.405 0.355 RESID 127 (D): H 7.970 7.970 7.833 0.137 RESID 128 (M): N 120.470 120.470 119.924 0.546 RESID 128 (M): HA 5.190 5.190 4.629 0.561 RESID 128 (M): CA 54.540 54.540 55.566 -1.026 RESID 128 (M): CB 33.620 33.620 34.681 -1.061 RESID 128 (M): H 8.650 8.650 8.496 0.154 RESID 129 (V): N 114.560 114.560 119.934 -5.374 RESID 129 (V): HA 5.110 5.110 4.962 0.148 RESID 129 (V): CA 58.300 58.300 58.896 -0.596 RESID 129 (V): CB 35.920 35.920 34.985 0.935 RESID 129 (V): H 8.880 8.880 9.170 -0.290 RESID 130 (K): N 120.350 120.350 125.182 -4.832 RESID 130 (K): HA 4.740 4.740 4.915 -0.175 RESID 130 (K): CA 54.570 54.570 54.710 -0.140 RESID 130 (K): CB 34.950 34.950 35.455 -0.505 RESID 130 (K): H 9.050 9.050 8.314 0.736 RESID 131 (I): N 127.180 127.180 124.091 3.089 RESID 131 (I): HA 4.330 4.330 4.009 0.321 RESID 131 (I): CA 62.590 62.590 63.051 -0.461 RESID 131 (I): CB 37.370 37.370 38.995 -1.625 RESID 131 (I): H 8.980 8.980 9.189 -0.209 RESID 132 (I): N 120.530 120.530 122.970 -2.440 RESID 132 (I): HA 4.770 4.770 4.423 0.347 RESID 132 (I): CA 60.670 60.670 60.939 -0.269 RESID 132 (I): CB 39.030 39.030 40.134 -1.104 RESID 132 (I): H 8.670 8.670 8.490 0.180 RESID 133 (S): N 112.190 112.190 114.802 -2.612 RESID 133 (S): HA 4.910 4.910 4.791 0.119 RESID 133 (S): CA 56.580 56.580 57.301 -0.721 RESID 133 (S): CB 64.760 64.760 65.493 -0.733 RESID 133 (S): H 7.250 7.250 7.773 -0.523 RESID 134 (G): N 111.110 111.110 113.711 -2.601 RESID 134 (G): CA 44.850 44.850 44.934 -0.085 RESID 134 (G): H 9.220 9.220 8.955 0.265 RESID 135 (P): HA 3.380 3.380 4.060 -0.680 RESID 135 (P): CA 65.420 65.420 64.559 0.861 RESID 135 (P): CB 31.410 31.410 31.563 -0.153 RESID 136 (F): N 111.160 111.160 116.530 -5.370 RESID 136 (F): HA 4.000 4.000 4.669 -0.669 RESID 136 (F): CA 58.190 58.190 56.933 1.257 RESID 136 (F): CB 38.040 38.040 38.353 -0.313 RESID 136 (F): H 8.850 8.850 8.019 0.831 RESID 137 (E): N 120.490 120.490 121.167 -0.677 RESID 137 (E): HA 3.360 3.360 4.000 -0.640 RESID 137 (E): CA 58.850 58.850 58.582 0.268 RESID 137 (E): CB 30.110 30.110 29.747 0.363 RESID 137 (E): H 7.020 7.020 7.380 -0.360 RESID 138 (D): N 120.360 120.360 116.581 3.779 RESID 138 (D): HA 2.960 2.960 4.224 -1.264 RESID 138 (D): CA 58.280 58.280 55.626 2.654 RESID 138 (D): CB 40.260 40.260 38.549 1.711 RESID 138 (D): H 9.180 9.180 8.534 0.646 RESID 139 (F): N 120.410 120.410 119.349 1.061 RESID 139 (F): HA 4.500 4.500 4.756 -0.256 RESID 139 (F): CA 59.230 59.230 56.886 2.345 RESID 139 (F): CB 39.830 39.830 42.896 -3.066 RESID 139 (F): H 8.550 8.550 7.666 0.884 RESID 140 (A): N 121.810 121.810 123.729 -1.919 RESID 140 (A): HA 5.450 5.450 4.605 0.845 RESID 140 (A): CA 50.380 50.380 50.882 -0.502 RESID 140 (A): CB 21.920 21.920 21.017 0.903 RESID 140 (A): H 8.300 8.300 8.355 -0.055 RESID 141 (G): N 105.320 105.320 109.098 -3.778 RESID 141 (G): CA 45.850 45.850 44.569 1.282 RESID 141 (G): H 8.760 8.760 9.001 -0.241 RESID 142 (V): N 117.750 117.750 119.893 -2.143 RESID 142 (V): HA 4.950 4.950 4.851 0.099 RESID 142 (V): CA 59.900 59.900 58.791 1.109 RESID 142 (V): CB 35.140 35.140 35.250 -0.110 RESID 142 (V): H 7.710 7.710 8.021 -0.311 RESID 143 (I): N 125.750 125.750 130.096 -4.346 RESID 143 (I): HA 3.830 3.830 4.129 -0.299 RESID 143 (I): CA 63.850 63.850 62.794 1.056 RESID 143 (I): CB 38.010 38.010 36.983 1.027 RESID 143 (I): H 8.950 8.950 9.066 -0.116 RESID 144 (K): N 129.890 129.890 130.359 -0.469 RESID 144 (K): HA 4.550 4.550 4.366 0.184 RESID 144 (K): CA 55.470 55.470 56.800 -1.330 RESID 144 (K): CB 33.700 33.700 34.111 -0.411 RESID 144 (K): H 9.460 9.460 8.936 0.524 RESID 145 (E): N 116.400 116.400 118.423 -2.023 RESID 145 (E): HA 4.510 4.510 4.583 -0.073 RESID 145 (E): CA 55.370 55.370 55.400 -0.030 RESID 145 (E): CB 34.530 34.530 33.865 0.665 RESID 145 (E): H 7.690 7.690 7.740 -0.050 RESID 146 (I): N 121.680 121.680 119.010 2.670 RESID 146 (I): HA 4.390 4.390 4.895 -0.505 RESID 146 (I): CA 61.130 61.130 59.018 2.112 RESID 146 (I): CB 41.670 41.670 40.747 0.923 RESID 146 (I): H 8.600 8.600 8.515 0.085 RESID 147 (D): N 126.170 126.170 128.075 -1.905 RESID 147 (D): HA 5.280 5.280 5.221 0.059 RESID 147 (D): CA 50.150 50.150 51.364 -1.214 RESID 147 (D): CB 42.160 42.160 43.273 -1.113 RESID 147 (D): H 8.750 8.750 8.663 0.087 RESID 148 (P): HA 4.280 4.280 4.529 -0.249 RESID 148 (P): CA 64.430 64.430 62.864 1.566 RESID 148 (P): CB 32.390 32.390 32.577 -0.187 RESID 149 (E): N 118.410 118.410 116.928 1.482 RESID 149 (E): HA 4.200 4.200 4.055 0.145 RESID 149 (E): CA 59.100 59.100 57.722 1.378 RESID 149 (E): CB 29.750 29.750 29.336 0.414 RESID 149 (E): H 8.040 8.040 8.802 -0.762 RESID 150 (R): N 116.020 116.020 118.258 -2.238 RESID 150 (R): HA 4.290 4.290 4.561 -0.271 RESID 150 (R): CA 56.190 56.190 55.668 0.522 RESID 150 (R): CB 30.960 30.960 31.703 -0.743 RESID 150 (R): H 7.280 7.280 7.699 -0.419 RESID 151 (Q): N 114.990 114.990 116.253 -1.263 RESID 151 (Q): HA 3.590 3.590 3.970 -0.380 RESID 151 (Q): CA 57.040 57.040 56.515 0.525 RESID 151 (Q): CB 26.010 26.010 26.241 -0.231 RESID 151 (Q): H 7.890 7.890 8.251 -0.361 RESID 152 (E): N 113.990 113.990 119.161 -5.171 RESID 152 (E): HA 5.040 5.040 4.840 0.200 RESID 152 (E): CA 53.950 53.950 54.419 -0.469 RESID 152 (E): CB 35.060 35.060 33.986 1.074 RESID 152 (E): H 7.340 7.340 7.603 -0.263 RESID 153 (L): N 121.100 121.100 124.976 -3.876 RESID 153 (L): HA 4.830 4.830 4.845 -0.015 RESID 153 (L): CA 52.880 52.880 53.839 -0.959 RESID 153 (L): CB 45.660 45.660 44.844 0.816 RESID 153 (L): H 9.300 9.300 8.230 1.070 RESID 154 (K): N 121.320 121.320 124.305 -2.985 RESID 154 (K): HA 4.940 4.940 4.876 0.064 RESID 154 (K): CA 55.500 55.500 55.905 -0.405 RESID 154 (K): CB 34.010 34.010 34.327 -0.317 RESID 154 (K): H 8.460 8.460 8.977 -0.517 RESID 155 (V): N 127.860 127.860 124.367 3.493 RESID 155 (V): HA 4.550 4.550 5.044 -0.494 RESID 155 (V): CA 59.870 59.870 58.724 1.146 RESID 155 (V): CB 34.630 34.630 36.282 -1.652 RESID 155 (V): H 9.180 9.180 8.526 0.654 RESID 156 (N): N 125.400 125.400 125.366 0.034 RESID 156 (N): HA 5.160 5.160 5.086 0.074 RESID 156 (N): CA 51.840 51.840 52.083 -0.243 RESID 156 (N): CB 39.030 39.030 39.331 -0.301 RESID 156 (N): H 8.780 8.780 8.813 -0.033 RESID 157 (V): N 124.660 124.660 126.351 -1.691 RESID 157 (V): HA 4.550 4.550 4.333 0.217 RESID 157 (V): CA 60.210 60.210 61.415 -1.205 RESID 157 (V): CB 34.310 34.310 34.230 0.080 RESID 157 (V): H 8.640 8.640 8.687 -0.047 RESID 158 (T): N 122.050 122.050 122.572 -0.522 RESID 158 (T): HA 4.910 4.910 4.862 0.048 RESID 158 (T): CA 62.610 62.610 63.073 -0.463 RESID 158 (T): CB 68.790 68.790 68.643 0.147 RESID 158 (T): H 8.940 8.940 8.822 0.118 RESID 159 (I): N 126.810 126.810 121.445 5.365 RESID 159 (I): HA 4.400 4.400 4.550 -0.150 RESID 159 (I): CA 60.610 60.610 60.464 0.146 RESID 159 (I): CB 40.440 40.440 41.355 -0.915 RESID 159 (I): H 8.650 8.650 8.674 -0.024 RESID 160 (F): N 124.300 124.300 121.150 3.150 RESID 160 (F): HA 4.510 4.510 4.257 0.253 RESID 160 (F): CA 57.650 57.650 58.209 -0.559 RESID 160 (F): CB 37.160 37.160 36.513 0.647 RESID 160 (F): H 8.820 8.820 8.877 -0.057 RESID 161 (G): N 103.930 103.930 104.425 -0.495 RESID 161 (G): CA 45.840 45.840 45.689 0.151 RESID 161 (G): H 8.770 8.770 8.857 -0.087 RESID 162 (R): N 120.370 120.370 119.670 0.700 RESID 162 (R): HA 4.800 4.800 4.661 0.139 RESID 162 (R): CA 54.440 54.440 54.646 -0.206 RESID 162 (R): CB 33.230 33.230 33.250 -0.020 RESID 162 (R): H 8.130 8.130 7.907 0.223 RESID 163 (E): N 124.060 124.060 121.985 2.075 RESID 163 (E): HA 4.630 4.630 4.944 -0.314 RESID 163 (E): CA 57.060 57.060 56.194 0.866 RESID 163 (E): CB 30.500 30.500 30.944 -0.444 RESID 163 (E): H 8.570 8.570 8.539 0.031 RESID 164 (T): N 124.450 124.450 119.890 4.560 RESID 164 (T): HA 4.760 4.760 4.765 -0.005 RESID 164 (T): CA 59.940 59.940 60.303 -0.363 RESID 164 (T): CB 72.470 72.470 70.653 1.817 RESID 164 (T): H 9.240 9.240 8.437 0.803 RESID 165 (P): HA 4.990 4.990 4.920 0.070 RESID 165 (P): CA 61.870 61.870 62.237 -0.367 RESID 165 (P): CB 32.190 32.190 32.263 -0.073 RESID 166 (V): N 123.880 123.880 122.224 1.656 RESID 166 (V): HA 3.980 3.980 4.254 -0.274 RESID 166 (V): CA 61.220 61.220 59.994 1.226 RESID 166 (V): CB 34.640 34.640 35.547 -0.907 RESID 166 (V): H 9.080 9.080 9.086 -0.006 RESID 167 (V): N 126.090 126.090 125.098 0.992 RESID 167 (V): HA 4.800 4.800 4.039 0.761 RESID 167 (V): CA 62.160 62.160 62.434 -0.274 RESID 167 (V): CB 31.990 31.990 31.351 0.639 RESID 167 (V): H 8.090 8.090 8.334 -0.244 RESID 168 (L): N 129.390 129.390 126.030 3.360 RESID 168 (L): HA 4.820 4.820 4.712 0.108 RESID 168 (L): CA 53.320 53.320 52.570 0.750 RESID 168 (L): CB 45.750 45.750 46.451 -0.701 RESID 168 (L): H 8.910 8.910 7.778 1.132 RESID 169 (H): N 122.080 122.080 118.619 3.461 RESID 169 (H): HA 4.960 4.960 4.622 0.338 RESID 169 (H): CA 57.680 57.680 56.804 0.876 RESID 169 (H): CB 32.810 32.810 30.301 2.509 RESID 169 (H): H 9.530 9.530 8.666 0.864 RESID 170 (V): N 120.580 120.580 124.514 -3.934 RESID 170 (V): HA 3.640 3.640 3.632 0.008 RESID 170 (V): CA 65.250 65.250 65.216 0.034 RESID 170 (V): CB 31.630 31.630 31.534 0.096 RESID 170 (V): H 7.340 7.340 7.943 -0.603 RESID 171 (S): N 115.320 115.320 114.136 1.184 RESID 171 (S): HA 4.460 4.460 4.392 0.068 RESID 171 (S): CA 60.240 60.240 60.274 -0.034 RESID 171 (S): CB 64.180 64.180 62.701 1.479 RESID 171 (S): H 8.680 8.680 8.453 0.227 RESID 172 (E): N 119.030 119.030 120.235 -1.205 RESID 172 (E): HA 4.300 4.300 4.447 -0.147 RESID 172 (E): CA 57.180 57.180 56.751 0.430 RESID 172 (E): CB 31.500 31.500 30.807 0.693 RESID 172 (E): H 8.290 8.290 7.999 0.291 RESID 173 (V): N 108.830 108.830 112.226 -3.396 RESID 173 (V): HA 5.510 5.510 4.949 0.561 RESID 173 (V): CA 58.440 58.440 59.178 -0.738 RESID 173 (V): CB 36.250 36.250 35.501 0.749 RESID 173 (V): H 7.240 7.240 7.394 -0.154 RESID 174 (E): N 118.050 118.050 119.265 -1.215 RESID 174 (E): HA 4.810 4.810 4.665 0.145 RESID 174 (E): CA 54.810 54.810 54.346 0.464 RESID 174 (E): CB 34.430 34.430 33.912 0.518 RESID 174 (E): H 8.900 8.900 8.415 0.485 RESID 175 (K): N 124.160 124.160 124.703 -0.543 RESID 175 (K): HA 4.460 4.460 4.434 0.026 RESID 175 (K): CA 58.020 58.020 55.881 2.139 RESID 175 (K): CB 33.560 33.560 31.966 1.594 RESID 175 (K): H 8.960 8.960 8.714 0.246 RESID 176 (I): N 124.620 124.620 116.556 8.064 RESID 176 (I): HA 4.220 4.220 3.635 0.585 RESID 176 (I): CA 61.780 61.780 64.345 -2.565 RESID 176 (I): CB 39.030 39.030 37.489 1.541 RESID 176 (I): H 8.140 8.140 8.362 -0.222 N HA C CA CB H RESID 5 (K): ----- -0.401 ----- 1.548 -0.361 ----- RESID 6 (K): 3.472 -0.101 ----- 0.515 0.468 0.171 RESID 7 (W): 1.021 -0.184 ----- 0.884 0.160 0.022 RESID 8 (Y): -0.786 -0.233 ----- 0.771 -0.278 0.022 RESID 9 (I): -0.996 -0.618 ----- 0.828 0.101 0.404 RESID 10 (V): 0.893 -0.628 ----- -0.367 -0.616 0.390 RESID 11 (L): -1.235 -0.137 ----- -0.875 2.281 -0.447 RESID 12 (T): 2.455 0.104 ----- -1.271 -0.620 0.632 RESID 13 (M): -1.655 -0.421 ----- 0.478 -0.564 -0.637 RESID 14 (S): ----- 0.100 ----- -0.350 -0.261 ----- RESID 15 (G): 4.150 ----- ----- 0.238 ----- 0.540 RESID 16 (Y): -0.098 -0.162 ----- 1.230 -0.444 -0.340 RESID 17 (E): 0.819 -0.335 ----- 2.020 -0.060 1.647 RESID 18 (E): -1.805 -0.252 ----- 1.301 -0.748 0.284 RESID 19 (K): 1.175 0.128 ----- -0.792 -0.384 -0.536 RESID 20 (V): 0.170 -0.176 ----- 0.709 -0.441 0.094 RESID 21 (K): -0.697 -0.076 ----- 0.435 1.248 -0.757 RESID 22 (E): -1.334 0.187 ----- -0.305 0.566 0.106 RESID 23 (N): -1.596 -0.040 ----- -0.177 0.080 0.654 RESID 24 (I): 0.750 0.140 ----- 1.206 0.323 0.256 RESID 25 (E): -1.546 0.043 ----- 0.686 -0.190 0.412 RESID 26 (K): -0.355 0.071 ----- 0.130 -0.040 0.931 RESID 27 (K): 1.286 0.194 ----- -0.001 0.547 -0.414 RESID 28 (V): 4.546 -0.416 ----- 1.421 -0.234 0.882 RESID 29 (E): -0.949 -0.038 ----- -0.011 0.867 0.069 RESID 30 (A): -2.612 0.120 ----- -0.573 0.681 0.239 RESID 31 (T): -1.088 0.134 ----- 1.133 2.350 0.282 RESID 32 (G): ----- ----- ----- 0.314 ----- ----- RESID 33 (I): -2.032 0.326 ----- -0.279 -0.072 0.198 RESID 34 (K): -2.747 -0.227 ----- 0.646 0.950 -0.189 RESID 35 (N): ----- -0.292 ----- 0.781 0.305 ----- RESID 36 (L): -1.523 -0.149 ----- 0.545 0.057 0.146 RESID 37 (V): -0.501 -0.045 ----- -0.033 0.950 -0.146 RESID 38 (G): 2.847 ----- ----- 0.799 ----- -0.037 RESID 39 (R): 5.922 -0.353 ----- 1.953 0.736 0.580 RESID 40 (I): -5.561 0.714 ----- -0.081 1.742 -0.606 RESID 41 (V): -1.819 0.108 ----- 0.028 0.696 0.147 RESID 42 (I): 2.411 0.002 ----- 0.273 0.697 -0.027 RESID 43 (P): ----- -0.014 ----- -0.527 -0.366 ----- RESID 44 (I): 7.147 0.599 ----- -1.632 2.741 1.052 RESID 45 (R): -4.748 0.239 ----- -1.519 1.569 -0.191 RESID 52 (S): ----- 0.013 ----- 0.635 -0.164 ----- RESID 53 (E): -2.412 0.204 ----- -1.642 1.625 -0.650 RESID 54 (K): 8.045 0.363 ----- 0.292 1.959 0.363 RESID 55 (L): 4.553 0.125 ----- 1.117 2.012 -0.184 RESID 56 (F): 2.124 -0.067 ----- 0.149 -0.204 1.642 RESID 57 (P): ----- -0.245 ----- 1.387 -0.578 ----- RESID 58 (G): 4.111 ----- ----- -0.648 ----- 2.167 RESID 59 (Y): -2.155 0.396 ----- -2.565 -0.559 0.195 RESID 60 (V): -0.771 -0.036 ----- 1.901 -0.884 0.547 RESID 61 (F): 2.476 -0.580 ----- 1.756 -1.865 0.026 RESID 62 (V): 6.108 0.183 ----- 2.044 -0.105 0.477 RESID 63 (E): 6.783 -0.775 ----- -0.575 -0.881 0.757 RESID 64 (M): 1.412 0.010 ----- 1.368 -0.121 1.105 RESID 65 (I): 4.851 -0.380 ----- 0.253 -1.206 -0.032 RESID 66 (M): -3.661 0.305 ----- -1.141 -0.418 -0.676 RESID 67 (N): -0.075 -0.387 ----- -1.058 -2.336 -0.477 RESID 68 (D): ----- -0.125 ----- 0.857 0.327 ----- RESID 69 (E): -0.703 -0.203 ----- 0.950 0.047 -0.525 RESID 70 (A): 1.687 -0.145 ----- -0.007 2.249 0.044 RESID 71 (Y): -2.067 -0.228 ----- -0.528 0.237 0.761 RESID 72 (N): -1.338 -0.126 ----- 0.379 0.447 0.093 RESID 73 (F): 0.694 -0.330 ----- 1.256 -0.175 -0.162 RESID 74 (V): -3.455 0.061 ----- 0.550 1.877 -0.988 RESID 75 (R): -3.404 -0.075 ----- 0.098 -0.226 0.281 RESID 76 (S): -1.558 -0.025 ----- 0.458 0.268 0.001 RESID 77 (V): 2.224 -0.011 ----- 0.613 -0.771 -0.660 RESID 78 (P): ----- -0.182 ----- 1.073 -0.109 ----- RESID 79 (Y): -3.641 -0.259 ----- 2.103 -0.913 -0.307 RESID 80 (V): 1.680 -0.495 ----- 3.630 -1.085 0.472 RESID 81 (M): 1.114 0.126 ----- -1.487 0.274 0.842 RESID 82 (G): 0.943 ----- ----- -0.035 ----- 0.030 RESID 83 (F): -0.704 0.574 ----- -0.274 0.653 0.478 RESID 84 (V): 1.987 -0.154 ----- 3.612 -1.623 0.511 RESID 85 (S): 4.595 0.581 ----- 0.972 3.229 0.450 RESID 86 (S): -3.051 0.678 ----- -2.438 0.746 -0.316 RESID 88 (G): ----- ----- ----- 0.500 ----- ----- RESID 89 (Q): -1.963 0.616 ----- -4.134 1.838 -0.749 RESID 90 (P): ----- -0.090 ----- 0.216 -0.796 ----- RESID 91 (V): -3.639 -0.379 ----- 2.775 0.586 -0.120 RESID 92 (P): ----- 0.287 ----- -0.573 -0.559 ----- RESID 93 (V): 2.009 -0.225 ----- 0.551 -0.443 0.777 RESID 94 (K): 0.536 ----- ----- 0.107 0.162 0.558 RESID 96 (R): ----- 0.053 ----- 0.319 0.204 ----- RESID 97 (E): -1.359 0.080 ----- 0.959 -0.066 -1.075 RESID 98 (M): -4.509 0.419 ----- -3.377 -1.348 0.310 RESID 99 (R): -0.395 -0.205 ----- 0.920 1.029 -1.124 RESID 100 (P): ----- -0.305 ----- 0.283 -0.660 ----- RESID 101 (I): -4.890 -0.659 ----- -0.116 -1.732 -1.565 RESID 102 (L): -3.186 -0.161 ----- 0.595 1.159 -0.643 RESID 103 (R): -1.229 0.424 ----- 0.542 0.629 0.383 RESID 104 (L): 3.375 -0.106 ----- 1.139 -0.035 1.105 RESID 105 (A): -0.336 0.216 ----- -0.149 0.812 0.156 RESID 106 (G): -0.882 ----- ----- 0.069 ----- 0.005 RESID 107 (L): -1.546 0.122 ----- -1.131 0.469 -0.004 RESID 108 (E): 0.993 -0.126 ----- 0.358 2.318 -0.502 RESID 109 (E): 4.647 ----- ----- ----- ----- 0.006 RESID 110 (Y): -3.506 0.044 ----- -1.019 0.237 -0.208 RESID 111 (E): -0.303 0.168 ----- -0.347 1.172 -0.067 RESID 112 (E): 4.144 -0.079 ----- 1.236 0.046 0.464 RESID 113 (K): 2.602 0.492 ----- -2.410 0.980 -0.075 RESID 114 (K): 3.497 0.175 ----- -0.180 2.361 -0.614 RESID 115 (K): 3.522 0.088 ----- 0.795 0.562 0.563 RESID 116 (P): ----- 0.269 ----- 0.140 1.537 ----- RESID 117 (V): 3.208 0.934 ----- -4.077 2.271 0.575 RESID 118 (K): -0.432 0.084 ----- 0.150 0.105 1.029 RESID 119 (V): -1.978 -0.226 ----- 1.179 0.123 -0.373 RESID 120 (E): -3.407 -0.601 ----- 1.185 -1.815 -0.286 RESID 121 (L): 3.200 -0.141 ----- 0.789 -0.883 -0.345 RESID 122 (G): ----- ----- ----- 0.063 ----- ----- RESID 123 (F): -0.173 -0.322 ----- 1.778 1.136 -0.124 RESID 124 (K): -0.639 0.079 ----- 0.195 -0.184 0.038 RESID 125 (V): 0.833 -0.379 ----- 0.950 -0.842 -0.013 RESID 126 (G): 0.379 ----- ----- -0.229 ----- -0.439 RESID 127 (D): -1.243 0.143 ----- -0.343 0.355 0.137 RESID 128 (M): 0.546 0.561 ----- -1.026 -1.061 0.154 RESID 129 (V): -5.374 0.148 ----- -0.596 0.935 -0.290 RESID 130 (K): -4.832 -0.175 ----- -0.140 -0.505 0.736 RESID 131 (I): 3.089 0.321 ----- -0.461 -1.625 -0.209 RESID 132 (I): -2.440 0.347 ----- -0.269 -1.104 0.180 RESID 133 (S): -2.612 0.119 ----- -0.721 -0.733 -0.523 RESID 134 (G): -2.601 ----- ----- -0.085 ----- 0.265 RESID 135 (P): ----- -0.680 ----- 0.861 -0.153 ----- RESID 136 (F): -5.370 -0.669 ----- 1.257 -0.313 0.831 RESID 137 (E): -0.677 -0.640 ----- 0.268 0.363 -0.360 RESID 138 (D): 3.779 -1.264 ----- 2.654 1.711 0.646 RESID 139 (F): 1.061 -0.256 ----- 2.345 -3.066 0.884 RESID 140 (A): -1.919 0.845 ----- -0.502 0.903 -0.055 RESID 141 (G): -3.778 ----- ----- 1.282 ----- -0.241 RESID 142 (V): -2.143 0.099 ----- 1.109 -0.110 -0.311 RESID 143 (I): -4.346 -0.299 ----- 1.056 1.027 -0.116 RESID 144 (K): -0.469 0.184 ----- -1.330 -0.411 0.524 RESID 145 (E): -2.023 -0.073 ----- -0.030 0.665 -0.050 RESID 146 (I): 2.670 -0.505 ----- 2.112 0.923 0.085 RESID 147 (D): -1.905 0.059 ----- -1.214 -1.113 0.087 RESID 148 (P): ----- -0.249 ----- 1.566 -0.187 ----- RESID 149 (E): 1.482 0.145 ----- 1.378 0.414 -0.762 RESID 150 (R): -2.238 -0.271 ----- 0.522 -0.743 -0.419 RESID 151 (Q): -1.263 -0.380 ----- 0.525 -0.231 -0.361 RESID 152 (E): -5.171 0.200 ----- -0.469 1.074 -0.263 RESID 153 (L): -3.876 -0.015 ----- -0.959 0.816 1.070 RESID 154 (K): -2.985 0.064 ----- -0.405 -0.317 -0.517 RESID 155 (V): 3.493 -0.494 ----- 1.146 -1.652 0.654 RESID 156 (N): 0.034 0.074 ----- -0.243 -0.301 -0.033 RESID 157 (V): -1.691 0.217 ----- -1.205 0.080 -0.047 RESID 158 (T): -0.522 0.048 ----- -0.463 0.147 0.118 RESID 159 (I): 5.365 -0.150 ----- 0.146 -0.915 -0.024 RESID 160 (F): 3.150 0.253 ----- -0.559 0.647 -0.057 RESID 161 (G): -0.495 ----- ----- 0.151 ----- -0.087 RESID 162 (R): 0.700 0.139 ----- -0.206 -0.020 0.223 RESID 163 (E): 2.075 -0.314 ----- 0.866 -0.444 0.031 RESID 164 (T): 4.560 -0.005 ----- -0.363 1.817 0.803 RESID 165 (P): ----- 0.070 ----- -0.367 -0.073 ----- RESID 166 (V): 1.656 -0.274 ----- 1.226 -0.907 -0.006 RESID 167 (V): 0.992 0.761 ----- -0.274 0.639 -0.244 RESID 168 (L): 3.360 0.108 ----- 0.750 -0.701 1.132 RESID 169 (H): 3.461 0.338 ----- 0.876 2.509 0.864 RESID 170 (V): -3.934 0.008 ----- 0.034 0.096 -0.603 RESID 171 (S): 1.184 0.068 ----- -0.034 1.479 0.227 RESID 172 (E): -1.205 -0.147 ----- 0.430 0.693 0.291 RESID 173 (V): -3.396 0.561 ----- -0.738 0.749 -0.154 RESID 174 (E): -1.215 0.145 ----- 0.464 0.518 0.485 RESID 175 (K): -0.543 0.026 ----- 2.139 1.594 0.246 RESID 176 (I): 8.064 0.585 ----- -2.565 1.541 -0.222 DATA CS_STAT_INFO N RMS: 2.949 ppm Count: 145 Average Difference: -0.061 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 174 Average Difference: -0.004 +/- 0.370 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: 1.208 ppm Count: 164 Average Difference: -0.219 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 152 Average Difference: -0.211 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 145 Average Difference: -0.100 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.123 0.177 RESID 2 (A): CA 52.580 52.580 53.912 -1.332 RESID 2 (A): CB 19.520 19.520 18.570 0.950 RESID 5 (K): HA 4.020 4.020 4.601 -0.581 RESID 5 (K): CA 57.010 57.010 54.944 2.066 RESID 5 (K): CB 34.070 34.070 35.722 -1.652 RESID 6 (K): N 121.780 121.780 118.697 3.083 RESID 6 (K): HA 4.610 4.610 4.697 -0.087 RESID 6 (K): CA 54.380 54.380 53.833 0.547 RESID 6 (K): CB 36.280 36.280 35.751 0.529 RESID 6 (K): H 8.200 8.200 8.104 0.096 RESID 7 (W): N 119.830 119.830 118.850 0.980 RESID 7 (W): HA 5.050 5.050 5.203 -0.153 RESID 7 (W): CA 57.360 57.360 56.510 0.850 RESID 7 (W): CB 31.110 31.110 30.763 0.347 RESID 7 (W): H 8.560 8.560 8.625 -0.065 RESID 8 (Y): N 119.950 119.950 120.528 -0.578 RESID 8 (Y): HA 4.730 4.730 5.019 -0.289 RESID 8 (Y): CA 57.200 57.200 56.275 0.925 RESID 8 (Y): CB 42.050 42.050 42.337 -0.287 RESID 8 (Y): H 9.240 9.240 9.453 -0.213 RESID 9 (I): N 119.610 119.610 120.861 -1.251 RESID 9 (I): HA 4.100 4.100 4.739 -0.639 RESID 9 (I): CA 61.320 61.320 60.602 0.718 RESID 9 (I): CB 38.620 38.620 38.134 0.486 RESID 9 (I): H 9.270 9.270 8.923 0.347 RESID 10 (V): N 128.380 128.380 127.302 1.078 RESID 10 (V): HA 3.800 3.800 4.266 -0.466 RESID 10 (V): CA 61.420 61.420 61.455 -0.035 RESID 10 (V): CB 32.900 32.900 33.056 -0.156 RESID 10 (V): H 9.000 9.000 8.817 0.183 RESID 11 (L): N 125.330 125.330 128.018 -2.688 RESID 11 (L): HA 5.080 5.080 5.035 0.045 RESID 11 (L): CA 53.040 53.040 53.512 -0.472 RESID 11 (L): CB 44.240 44.240 42.456 1.784 RESID 11 (L): H 8.190 8.190 8.312 -0.122 RESID 12 (T): N 116.620 116.620 115.856 0.764 RESID 12 (T): HA 4.750 4.750 4.677 0.073 RESID 12 (T): CA 59.740 59.740 60.285 -0.545 RESID 12 (T): CB 70.740 70.740 70.683 0.057 RESID 12 (T): H 9.150 9.150 8.501 0.649 RESID 13 (M): N 120.640 120.640 121.140 -0.500 RESID 13 (M): HA 4.380 4.380 4.827 -0.447 RESID 13 (M): CA 55.650 55.650 54.475 1.175 RESID 13 (M): CB 33.480 33.480 34.713 -1.233 RESID 13 (M): H 8.280 8.280 8.857 -0.577 RESID 14 (S): HA 4.240 4.240 4.075 0.165 RESID 14 (S): CA 60.050 60.050 60.146 -0.096 RESID 14 (S): CB 62.840 62.840 63.283 -0.444 RESID 15 (G): N 116.580 116.580 113.450 3.130 RESID 15 (G): CA 45.310 45.310 45.039 0.271 RESID 15 (G): H 9.150 9.150 8.588 0.562 RESID 16 (Y): N 119.700 119.700 119.004 0.696 RESID 16 (Y): HA 4.450 4.450 4.734 -0.284 RESID 16 (Y): CA 58.600 58.600 56.802 1.798 RESID 16 (Y): CB 38.030 38.030 38.755 -0.725 RESID 16 (Y): H 8.000 8.000 8.390 -0.390 RESID 17 (E): N 123.180 123.180 122.543 0.637 RESID 17 (E): HA 3.600 3.600 3.914 -0.314 RESID 17 (E): CA 62.540 62.540 60.526 2.014 RESID 17 (E): CB 28.630 28.630 28.620 0.010 RESID 17 (E): H 10.430 10.430 8.789 1.641 RESID 18 (E): N 116.360 116.360 118.287 -1.927 RESID 18 (E): HA 3.810 3.810 4.047 -0.237 RESID 18 (E): CA 60.820 60.820 59.407 1.413 RESID 18 (E): CB 28.410 28.410 29.159 -0.749 RESID 18 (E): H 9.090 9.090 8.787 0.303 RESID 19 (K): N 119.760 119.760 118.829 0.931 RESID 19 (K): HA 4.170 4.170 4.085 0.085 RESID 19 (K): CA 58.390 58.390 58.331 0.059 RESID 19 (K): CB 31.870 31.870 31.983 -0.113 RESID 19 (K): H 7.460 7.460 7.885 -0.425 RESID 20 (V): N 121.290 121.290 121.297 -0.007 RESID 20 (V): HA 3.680 3.680 3.601 0.079 RESID 20 (V): CA 68.080 68.080 67.045 1.035 RESID 20 (V): CB 31.380 31.380 31.755 -0.375 RESID 20 (V): H 8.310 8.310 8.482 -0.172 RESID 21 (K): N 119.620 119.620 119.367 0.253 RESID 21 (K): HA 3.860 3.860 3.926 -0.066 RESID 21 (K): CA 60.830 60.830 60.029 0.801 RESID 21 (K): CB 33.590 33.590 32.231 1.359 RESID 21 (K): H 7.860 7.860 8.335 -0.475 RESID 22 (E): N 116.940 116.940 118.843 -1.903 RESID 22 (E): HA 4.200 4.200 4.037 0.163 RESID 22 (E): CA 59.100 59.100 59.478 -0.378 RESID 22 (E): CB 30.000 30.000 29.402 0.598 RESID 22 (E): H 8.160 8.160 7.926 0.234 RESID 23 (N): N 117.540 117.540 118.392 -0.852 RESID 23 (N): HA 4.530 4.530 4.498 0.032 RESID 23 (N): CA 56.150 56.150 56.047 0.103 RESID 23 (N): CB 39.050 39.050 38.613 0.437 RESID 23 (N): H 8.540 8.540 8.339 0.201 RESID 24 (I): N 121.520 121.520 121.140 0.380 RESID 24 (I): HA 3.660 3.660 3.639 0.021 RESID 24 (I): CA 67.060 67.060 65.672 1.388 RESID 24 (I): CB 38.130 38.130 37.871 0.259 RESID 24 (I): H 8.800 8.800 8.079 0.721 RESID 25 (E): N 118.660 118.660 120.480 -1.820 RESID 25 (E): HA 3.890 3.890 3.962 -0.072 RESID 25 (E): CA 60.510 60.510 59.586 0.924 RESID 25 (E): CB 29.360 29.360 29.305 0.055 RESID 25 (E): H 8.290 8.290 7.955 0.335 RESID 26 (K): N 118.220 118.220 118.533 -0.313 RESID 26 (K): HA 4.200 4.200 4.170 0.030 RESID 26 (K): CA 59.100 59.100 58.797 0.303 RESID 26 (K): CB 32.570 32.570 32.710 -0.140 RESID 26 (K): H 8.650 8.650 7.714 0.936 RESID 27 (K): N 121.810 121.810 120.781 1.029 RESID 27 (K): HA 4.260 4.260 4.175 0.085 RESID 27 (K): CA 59.520 59.520 59.177 0.343 RESID 27 (K): CB 32.950 32.950 32.192 0.758 RESID 27 (K): H 8.000 8.000 8.552 -0.552 RESID 28 (V): N 122.370 122.370 117.880 4.490 RESID 28 (V): HA 3.660 3.660 4.046 -0.386 RESID 28 (V): CA 67.060 67.060 65.250 1.810 RESID 28 (V): CB 31.940 31.940 32.088 -0.148 RESID 28 (V): H 8.710 8.710 7.959 0.751 RESID 29 (E): N 118.960 118.960 121.790 -2.830 RESID 29 (E): HA 4.050 4.050 4.015 0.035 RESID 29 (E): CA 59.150 59.150 59.095 0.055 RESID 29 (E): CB 29.850 29.850 29.090 0.760 RESID 29 (E): H 7.640 7.640 7.517 0.123 RESID 30 (A): N 119.820 119.820 120.317 -0.497 RESID 30 (A): HA 4.260 4.260 4.174 0.086 RESID 30 (A): CA 54.570 54.570 54.439 0.131 RESID 30 (A): CB 19.290 19.290 18.968 0.323 RESID 30 (A): H 8.250 8.250 7.926 0.324 RESID 31 (T): N 106.190 106.190 107.842 -1.652 RESID 31 (T): HA 4.400 4.400 4.286 0.114 RESID 31 (T): CA 62.780 62.780 61.564 1.216 RESID 31 (T): CB 71.500 71.500 69.691 1.809 RESID 31 (T): H 7.970 7.970 7.460 0.510 RESID 32 (G): CA 46.330 46.330 45.387 0.943 RESID 33 (I): N 119.090 119.090 121.178 -2.088 RESID 33 (I): HA 4.230 4.230 4.029 0.201 RESID 33 (I): CA 61.220 61.220 60.392 0.828 RESID 33 (I): CB 37.120 37.120 36.163 0.957 RESID 33 (I): H 7.490 7.490 7.331 0.159 RESID 34 (K): N 123.550 123.550 125.298 -1.748 RESID 34 (K): HA 4.270 4.270 4.261 0.009 RESID 34 (K): CA 57.300 57.300 57.090 0.209 RESID 34 (K): CB 33.170 33.170 32.671 0.499 RESID 34 (K): H 7.880 7.880 7.840 0.040 RESID 35 (N): HA 4.540 4.540 4.667 -0.127 RESID 35 (N): CA 54.190 54.190 54.760 -0.570 RESID 35 (N): CB 37.990 37.990 38.687 -0.697 RESID 36 (L): N 117.980 117.980 120.979 -2.999 RESID 36 (L): HA 4.370 4.370 4.476 -0.106 RESID 36 (L): CA 56.410 56.410 56.566 -0.156 RESID 36 (L): CB 43.880 43.880 43.880 0.000 RESID 36 (L): H 7.640 7.640 7.344 0.296 RESID 37 (V): N 116.140 116.140 116.640 -0.500 RESID 37 (V): HA 4.310 4.310 4.147 0.163 RESID 37 (V): CA 61.400 61.400 61.628 -0.228 RESID 37 (V): CB 34.360 34.360 33.222 1.138 RESID 37 (V): H 7.430 7.430 7.192 0.238 RESID 38 (G): N 116.760 116.760 115.926 0.834 RESID 38 (G): CA 44.770 44.770 44.262 0.508 RESID 38 (G): H 9.100 9.100 8.930 0.170 RESID 39 (R): N 126.690 126.690 120.893 5.797 RESID 39 (R): HA 4.220 4.220 4.569 -0.349 RESID 39 (R): CA 57.320 57.320 55.670 1.650 RESID 39 (R): CB 32.400 32.400 31.842 0.558 RESID 39 (R): H 8.600 8.600 7.855 0.745 RESID 40 (I): N 117.670 117.670 122.884 -5.214 RESID 40 (I): HA 5.310 5.310 4.630 0.680 RESID 40 (I): CA 60.750 60.750 60.416 0.334 RESID 40 (I): CB 41.290 41.290 39.769 1.521 RESID 40 (I): H 7.920 7.920 8.517 -0.597 RESID 41 (V): N 125.420 125.420 121.676 3.744 RESID 41 (V): HA 4.640 4.640 4.801 -0.161 RESID 41 (V): CA 61.130 61.130 59.905 1.225 RESID 41 (V): CB 36.670 36.670 35.998 0.671 RESID 41 (V): H 9.720 9.720 9.674 0.046 RESID 42 (I): N 125.680 125.680 120.952 4.728 RESID 42 (I): HA 4.820 4.820 4.798 0.022 RESID 42 (I): CA 58.340 58.340 57.884 0.456 RESID 42 (I): CB 40.300 40.300 40.575 -0.275 RESID 42 (I): H 8.610 8.610 8.569 0.041 RESID 43 (P): HA 4.600 4.600 4.592 0.008 RESID 43 (P): CA 63.130 63.130 64.233 -1.103 RESID 43 (P): CB 31.770 31.770 32.094 -0.324 RESID 44 (I): N 123.410 123.410 114.983 8.427 RESID 44 (I): HA 4.750 4.750 4.313 0.437 RESID 44 (I): CA 59.740 59.740 59.465 0.275 RESID 44 (I): CB 41.360 41.360 38.814 2.546 RESID 44 (I): H 8.530 8.530 7.500 1.030 RESID 45 (R): N 122.390 122.390 127.156 -4.766 RESID 45 (R): HA 4.380 4.380 4.174 0.206 RESID 45 (R): CA 56.360 56.360 57.409 -1.049 RESID 45 (R): CB 31.700 31.700 30.639 1.061 RESID 45 (R): H 8.440 8.440 7.996 0.444 RESID 52 (S): HA 4.510 4.510 4.656 -0.146 RESID 52 (S): CA 58.340 58.340 56.692 1.648 RESID 52 (S): CB 64.070 64.070 64.840 -0.770 RESID 53 (E): N 122.640 122.640 120.298 2.342 RESID 53 (E): HA 4.430 4.430 4.185 0.245 RESID 53 (E): CA 55.810 55.810 57.029 -1.219 RESID 53 (E): CB 31.680 31.680 29.965 1.715 RESID 53 (E): H 8.200 8.200 8.618 -0.418 RESID 54 (K): N 123.670 123.670 115.918 7.752 RESID 54 (K): HA 4.390 4.390 3.964 0.426 RESID 54 (K): CA 56.710 56.710 56.541 0.168 RESID 54 (K): CB 32.040 32.040 30.951 1.089 RESID 54 (K): H 8.480 8.480 7.736 0.744 RESID 55 (L): N 124.190 124.190 122.157 2.033 RESID 55 (L): HA 3.850 3.850 3.890 -0.040 RESID 55 (L): CA 57.230 57.230 56.938 0.291 RESID 55 (L): CB 43.730 43.730 42.758 0.972 RESID 55 (L): H 7.450 7.450 8.129 -0.679 RESID 56 (F): N 115.250 115.250 114.148 1.102 RESID 56 (F): HA 4.760 4.760 4.786 -0.026 RESID 56 (F): CA 53.950 53.950 54.265 -0.315 RESID 56 (F): CB 39.520 39.520 40.337 -0.817 RESID 56 (F): H 8.940 8.940 7.836 1.104 RESID 57 (P): HA 4.230 4.230 4.434 -0.204 RESID 57 (P): CA 64.460 64.460 63.510 0.951 RESID 57 (P): CB 31.570 31.570 31.890 -0.320 RESID 58 (G): N 114.370 114.370 111.214 3.156 RESID 58 (G): CA 45.470 45.470 45.844 -0.374 RESID 58 (G): H 10.660 10.660 8.774 1.886 RESID 59 (Y): N 118.230 118.230 120.409 -2.179 RESID 59 (Y): HA 5.220 5.220 4.788 0.432 RESID 59 (Y): CA 54.540 54.540 57.304 -2.764 RESID 59 (Y): CB 39.190 39.190 39.732 -0.542 RESID 59 (Y): H 7.760 7.760 7.562 0.198 RESID 60 (V): N 120.900 120.900 122.198 -1.298 RESID 60 (V): HA 4.180 4.180 4.215 -0.035 RESID 60 (V): CA 62.380 62.380 61.467 0.913 RESID 60 (V): CB 34.570 34.570 35.824 -1.254 RESID 60 (V): H 8.790 8.790 8.240 0.550 RESID 61 (F): N 127.100 127.100 125.771 1.329 RESID 61 (F): HA 5.090 5.090 5.645 -0.555 RESID 61 (F): CA 58.240 58.240 56.553 1.687 RESID 61 (F): CB 39.400 39.400 41.162 -1.762 RESID 61 (F): H 8.490 8.490 9.034 -0.544 RESID 62 (V): N 123.500 123.500 117.151 6.349 RESID 62 (V): HA 4.950 4.950 4.841 0.109 RESID 62 (V): CA 61.300 61.300 59.363 1.937 RESID 62 (V): CB 35.450 35.450 35.523 -0.073 RESID 62 (V): H 9.430 9.430 9.278 0.152 RESID 63 (E): N 132.530 132.530 125.358 7.172 RESID 63 (E): HA 4.390 4.390 5.286 -0.896 RESID 63 (E): CA 53.970 53.970 54.112 -0.142 RESID 63 (E): CB 29.750 29.750 31.366 -1.616 RESID 63 (E): H 8.410 8.410 7.808 0.602 RESID 64 (M): N 121.990 121.990 122.333 -0.343 RESID 64 (M): HA 5.200 5.200 5.145 0.055 RESID 64 (M): CA 55.670 55.670 54.269 1.401 RESID 64 (M): CB 36.650 36.650 38.111 -1.461 RESID 64 (M): H 9.690 9.690 8.549 1.141 RESID 65 (I): N 121.320 121.320 117.369 3.951 RESID 65 (I): HA 4.200 4.200 4.548 -0.348 RESID 65 (I): CA 60.660 60.660 60.652 0.008 RESID 65 (I): CB 38.520 38.520 38.856 -0.336 RESID 65 (I): H 8.040 8.040 8.225 -0.185 RESID 66 (M): N 123.000 123.000 125.539 -2.539 RESID 66 (M): HA 4.800 4.800 4.379 0.421 RESID 66 (M): CA 52.940 52.940 56.169 -3.229 RESID 66 (M): CB 29.770 29.770 33.217 -3.447 RESID 66 (M): H 7.980 7.980 8.512 -0.532 RESID 67 (N): N 123.240 123.240 119.116 4.124 RESID 67 (N): HA 4.590 4.590 4.721 -0.131 RESID 67 (N): CA 51.180 51.180 52.926 -1.746 RESID 67 (N): CB 38.750 38.750 40.802 -2.052 RESID 67 (N): H 7.450 7.450 8.026 -0.576 RESID 68 (D): HA 4.320 4.320 4.476 -0.156 RESID 68 (D): CA 58.170 58.170 56.990 1.180 RESID 68 (D): CB 40.670 40.670 40.845 -0.175 RESID 69 (E): N 119.550 119.550 119.764 -0.214 RESID 69 (E): HA 4.050 4.050 4.243 -0.193 RESID 69 (E): CA 59.840 59.840 58.541 1.299 RESID 69 (E): CB 29.210 29.210 29.745 -0.535 RESID 69 (E): H 8.100 8.100 8.606 -0.506 RESID 70 (A): N 123.570 123.570 122.332 1.238 RESID 70 (A): HA 3.960 3.960 4.212 -0.252 RESID 70 (A): CA 55.460 55.460 54.692 0.768 RESID 70 (A): CB 20.210 20.210 17.811 2.399 RESID 70 (A): H 8.670 8.670 8.029 0.641 RESID 71 (Y): N 117.620 117.620 120.114 -2.494 RESID 71 (Y): HA 3.860 3.860 3.874 -0.014 RESID 71 (Y): CA 61.760 61.760 62.052 -0.292 RESID 71 (Y): CB 38.710 38.710 38.480 0.230 RESID 71 (Y): H 8.520 8.520 8.218 0.302 RESID 72 (N): N 116.000 116.000 117.523 -1.523 RESID 72 (N): HA 4.240 4.240 4.364 -0.124 RESID 72 (N): CA 56.370 56.370 56.405 -0.035 RESID 72 (N): CB 38.560 38.560 38.611 -0.051 RESID 72 (N): H 8.200 8.200 7.934 0.266 RESID 73 (F): N 121.670 121.670 120.702 0.968 RESID 73 (F): HA 4.100 4.100 4.342 -0.242 RESID 73 (F): CA 61.320 61.320 60.548 0.772 RESID 73 (F): CB 39.470 39.470 39.563 -0.093 RESID 73 (F): H 8.200 8.200 7.695 0.505 RESID 74 (V): N 117.970 117.970 117.088 0.882 RESID 74 (V): HA 3.530 3.530 3.485 0.045 RESID 74 (V): CA 66.510 66.510 65.209 1.301 RESID 74 (V): CB 32.350 32.350 31.143 1.207 RESID 74 (V): H 7.980 7.980 8.338 -0.358 RESID 75 (R): N 115.600 115.600 119.614 -4.014 RESID 75 (R): HA 3.780 3.780 4.107 -0.327 RESID 75 (R): CA 57.780 57.780 58.266 -0.486 RESID 75 (R): CB 29.070 29.070 29.305 -0.235 RESID 75 (R): H 8.360 8.360 8.098 0.262 RESID 76 (S): N 109.450 109.450 112.709 -3.259 RESID 76 (S): HA 4.290 4.290 4.303 -0.013 RESID 76 (S): CA 58.560 58.560 58.481 0.079 RESID 76 (S): CB 63.860 63.860 63.030 0.830 RESID 76 (S): H 7.160 7.160 7.431 -0.271 RESID 77 (V): N 127.930 127.930 124.106 3.824 RESID 77 (V): HA 3.980 3.980 3.839 0.141 RESID 77 (V): CA 61.160 61.160 61.699 -0.539 RESID 77 (V): CB 32.100 32.100 31.662 0.438 RESID 77 (V): H 7.350 7.350 7.875 -0.525 RESID 78 (P): HA 3.940 3.940 4.310 -0.370 RESID 78 (P): CA 64.500 64.500 63.454 1.046 RESID 78 (P): CB 31.420 31.420 32.388 -0.968 RESID 79 (Y): N 110.660 110.660 114.675 -4.015 RESID 79 (Y): HA 3.810 3.810 4.033 -0.223 RESID 79 (Y): CA 60.350 60.350 59.258 1.093 RESID 79 (Y): CB 35.570 35.570 36.371 -0.801 RESID 79 (Y): H 7.820 7.820 8.049 -0.229 RESID 80 (V): N 121.530 121.530 119.771 1.759 RESID 80 (V): HA 3.800 3.800 4.051 -0.251 RESID 80 (V): CA 64.720 64.720 62.130 2.591 RESID 80 (V): CB 31.480 31.480 32.349 -0.869 RESID 80 (V): H 7.700 7.700 7.258 0.442 RESID 81 (M): N 126.560 126.560 124.060 2.500 RESID 81 (M): HA 4.550 4.550 4.390 0.160 RESID 81 (M): CA 55.450 55.450 53.898 1.552 RESID 81 (M): CB 33.710 33.710 31.871 1.839 RESID 81 (M): H 9.140 9.140 8.329 0.811 RESID 82 (G): N 104.840 104.840 105.952 -1.112 RESID 82 (G): CA 44.300 44.300 44.211 0.089 RESID 82 (G): H 7.170 7.170 7.042 0.128 RESID 83 (F): N 117.510 117.510 118.026 -0.516 RESID 83 (F): HA 5.530 5.530 5.072 0.458 RESID 83 (F): CA 56.240 56.240 56.284 -0.044 RESID 83 (F): CB 43.050 43.050 42.553 0.497 RESID 83 (F): H 8.540 8.540 8.194 0.346 RESID 84 (V): N 124.460 124.460 122.760 1.700 RESID 84 (V): HA 3.990 3.990 4.020 -0.030 RESID 84 (V): CA 66.380 66.380 63.143 3.237 RESID 84 (V): CB 31.200 31.200 32.141 -0.941 RESID 84 (V): H 8.670 8.670 8.045 0.625 RESID 85 (S): N 125.090 125.090 121.135 3.955 RESID 85 (S): HA 5.290 5.290 4.716 0.574 RESID 85 (S): CA 58.750 58.750 57.485 1.265 RESID 85 (S): CB 67.990 67.990 65.038 2.952 RESID 85 (S): H 8.610 8.610 8.178 0.432 RESID 86 (S): N 115.890 115.890 117.381 -1.491 RESID 86 (S): HA 5.290 5.290 4.589 0.701 RESID 86 (S): CA 57.760 57.760 59.566 -1.806 RESID 86 (S): CB 64.280 64.280 63.546 0.734 RESID 86 (S): H 8.580 8.580 8.856 -0.276 RESID 88 (G): CA 44.930 44.930 44.352 0.578 RESID 89 (Q): N 118.410 118.410 120.786 -2.376 RESID 89 (Q): HA 4.860 4.860 4.135 0.725 RESID 89 (Q): CA 52.360 52.360 56.185 -3.825 RESID 89 (Q): CB 30.650 30.650 28.981 1.669 RESID 89 (Q): H 7.470 7.470 8.020 -0.550 RESID 90 (P): HA 4.520 4.520 4.482 0.038 RESID 90 (P): CA 62.940 62.940 62.629 0.311 RESID 90 (P): CB 31.710 31.710 32.449 -0.739 RESID 91 (V): N 120.070 120.070 122.704 -2.634 RESID 91 (V): HA 4.200 4.200 4.268 -0.068 RESID 91 (V): CA 62.090 62.090 59.951 2.139 RESID 91 (V): CB 33.740 33.740 31.172 2.568 RESID 91 (V): H 8.110 8.110 8.164 -0.054 RESID 92 (P): HA 4.420 4.420 4.161 0.259 RESID 92 (P): CA 61.770 61.770 62.063 -0.293 RESID 92 (P): CB 31.850 31.850 32.312 -0.463 RESID 93 (V): N 123.550 123.550 122.229 1.321 RESID 93 (V): HA 3.930 3.930 3.994 -0.064 RESID 93 (V): CA 62.560 62.560 61.760 0.800 RESID 93 (V): CB 32.400 32.400 31.764 0.637 RESID 93 (V): H 8.790 8.790 8.532 0.258 RESID 94 (K): N 127.710 127.710 127.715 -0.005 RESID 94 (K): CA 57.100 57.100 56.575 0.525 RESID 94 (K): CB 33.260 33.260 33.089 0.171 RESID 94 (K): H 8.970 8.970 8.570 0.400 RESID 96 (R): HA 4.090 4.090 4.019 0.071 RESID 96 (R): CA 58.850 58.850 58.727 0.123 RESID 96 (R): CB 30.120 30.120 29.908 0.212 RESID 97 (E): N 115.180 115.180 116.965 -1.785 RESID 97 (E): HA 4.160 4.160 4.282 -0.122 RESID 97 (E): CA 58.800 58.800 58.069 0.731 RESID 97 (E): CB 30.040 30.040 30.199 -0.159 RESID 97 (E): H 7.040 7.040 7.922 -0.882 RESID 98 (M): N 112.910 112.910 118.235 -5.325 RESID 98 (M): HA 4.650 4.650 4.139 0.511 RESID 98 (M): CA 53.180 53.180 57.807 -4.627 RESID 98 (M): CB 30.440 30.440 32.478 -2.038 RESID 98 (M): H 7.410 7.410 7.952 -0.542 RESID 99 (R): N 120.580 120.580 121.703 -1.123 RESID 99 (R): HA 3.930 3.930 3.918 0.012 RESID 99 (R): CA 62.380 62.380 61.587 0.793 RESID 99 (R): CB 28.580 28.580 27.659 0.921 RESID 99 (R): H 7.330 7.330 8.509 -1.179 RESID 100 (P): HA 3.870 3.870 4.059 -0.189 RESID 100 (P): CA 65.550 65.550 65.164 0.386 RESID 100 (P): CB 30.480 30.480 30.708 -0.228 RESID 101 (I): N 114.020 114.020 118.810 -4.790 RESID 101 (I): HA 3.250 3.250 3.822 -0.573 RESID 101 (I): CA 62.640 62.640 62.656 -0.016 RESID 101 (I): CB 34.990 34.990 36.751 -1.761 RESID 101 (I): H 6.300 6.300 7.716 -1.416 RESID 102 (L): N 117.890 117.890 120.425 -2.535 RESID 102 (L): HA 3.720 3.720 3.734 -0.014 RESID 102 (L): CA 57.900 57.900 58.650 -0.750 RESID 102 (L): CB 41.350 41.350 41.055 0.295 RESID 102 (L): H 8.050 8.050 8.610 -0.560 RESID 103 (R): N 118.240 118.240 119.438 -1.198 RESID 103 (R): HA 4.420 4.420 4.030 0.390 RESID 103 (R): CA 60.080 60.080 59.367 0.713 RESID 103 (R): CB 30.460 30.460 29.930 0.530 RESID 103 (R): H 8.330 8.330 7.798 0.531 RESID 104 (L): N 121.960 121.960 119.157 2.803 RESID 104 (L): HA 4.100 4.100 4.250 -0.150 RESID 104 (L): CA 58.130 58.130 57.126 1.004 RESID 104 (L): CB 42.470 42.470 42.348 0.122 RESID 104 (L): H 8.550 8.550 7.475 1.075 RESID 105 (A): N 117.500 117.500 118.272 -0.772 RESID 105 (A): HA 4.480 4.480 4.284 0.196 RESID 105 (A): CA 52.210 52.210 52.476 -0.266 RESID 105 (A): CB 20.010 20.010 19.186 0.824 RESID 105 (A): H 7.810 7.810 7.995 -0.185 RESID 106 (G): N 105.720 105.720 106.469 -0.749 RESID 106 (G): CA 45.840 45.840 45.958 -0.118 RESID 106 (G): H 7.610 7.610 7.602 0.008 RESID 107 (L): N 118.210 118.210 119.725 -1.515 RESID 107 (L): HA 4.420 4.420 4.304 0.116 RESID 107 (L): CA 55.310 55.310 56.417 -1.107 RESID 107 (L): CB 43.160 43.160 42.490 0.670 RESID 107 (L): H 8.140 8.140 8.130 0.010 RESID 108 (E): N 118.980 118.980 117.779 1.201 RESID 108 (E): HA 4.370 4.370 4.526 -0.156 RESID 108 (E): CA 55.640 55.640 54.962 0.678 RESID 108 (E): CB 33.760 33.760 32.390 1.370 RESID 108 (E): H 7.000 7.000 7.560 -0.560 RESID 109 (E): N 126.820 126.820 121.301 5.519 RESID 109 (E): H 8.650 8.650 8.601 0.049 RESID 110 (Y): N 117.680 117.680 122.212 -4.532 RESID 110 (Y): HA 4.830 4.830 4.821 0.009 RESID 110 (Y): CA 56.080 56.080 56.729 -0.649 RESID 110 (Y): CB 39.420 39.420 39.192 0.228 RESID 110 (Y): H 7.920 7.920 8.235 -0.315 RESID 111 (E): N 120.850 120.850 120.296 0.554 RESID 111 (E): HA 4.430 4.430 4.345 0.085 RESID 111 (E): CA 54.840 54.840 55.987 -1.147 RESID 111 (E): CB 31.770 31.770 30.004 1.766 RESID 111 (E): H 8.500 8.500 8.285 0.215 RESID 112 (E): N 125.130 125.130 119.706 5.424 RESID 112 (E): HA 4.330 4.330 4.517 -0.187 RESID 112 (E): CA 57.150 57.150 57.274 -0.124 RESID 112 (E): CB 30.920 30.920 30.898 0.022 RESID 112 (E): H 8.660 8.660 8.512 0.148 RESID 113 (K): N 125.310 125.310 116.506 8.804 RESID 113 (K): HA 4.540 4.540 4.553 -0.013 RESID 113 (K): CA 55.470 55.470 55.731 -0.261 RESID 113 (K): CB 33.290 33.290 32.890 0.400 RESID 113 (K): H 8.600 8.600 7.549 1.051 RESID 114 (K): N 120.070 120.070 124.038 -3.968 RESID 114 (K): HA 4.290 4.290 4.013 0.277 RESID 114 (K): CA 56.700 56.700 58.465 -1.765 RESID 114 (K): CB 33.650 33.650 32.713 0.937 RESID 114 (K): H 7.670 7.670 8.910 -1.240 RESID 115 (K): N 123.550 123.550 119.698 3.852 RESID 115 (K): HA 4.700 4.700 4.666 0.034 RESID 115 (K): CA 53.880 53.880 52.950 0.930 RESID 115 (K): CB 33.340 33.340 32.820 0.520 RESID 115 (K): H 8.650 8.650 7.681 0.969 RESID 116 (P): HA 4.620 4.620 4.380 0.240 RESID 116 (P): CA 63.190 63.190 63.584 -0.394 RESID 116 (P): CB 33.720 33.720 31.447 2.273 RESID 117 (V): N 123.520 123.520 113.276 10.244 RESID 117 (V): HA 4.890 4.890 4.356 0.534 RESID 117 (V): CA 58.080 58.080 59.354 -1.274 RESID 117 (V): CB 34.620 34.620 34.906 -0.286 RESID 117 (V): H 8.240 8.240 7.188 1.052 RESID 118 (K): N 126.560 126.560 123.843 2.717 RESID 118 (K): HA 4.500 4.500 4.351 0.149 RESID 118 (K): CA 55.410 55.410 56.634 -1.224 RESID 118 (K): CB 33.540 33.540 33.084 0.456 RESID 118 (K): H 9.140 9.140 8.224 0.916 RESID 119 (V): N 119.320 119.320 120.832 -1.512 RESID 119 (V): HA 4.150 4.150 4.441 -0.291 RESID 119 (V): CA 62.170 62.170 61.312 0.858 RESID 119 (V): CB 33.410 33.410 34.315 -0.905 RESID 119 (V): H 7.850 7.850 8.207 -0.358 RESID 120 (E): N 122.780 122.780 123.087 -0.307 RESID 120 (E): HA 4.280 4.280 5.030 -0.750 RESID 120 (E): CA 56.130 56.130 55.428 0.702 RESID 120 (E): CB 30.150 30.150 31.171 -1.021 RESID 120 (E): H 8.250 8.250 8.520 -0.270 RESID 121 (L): N 124.100 124.100 119.820 4.280 RESID 121 (L): HA 4.220 4.220 4.350 -0.130 RESID 121 (L): CA 55.410 55.410 54.667 0.743 RESID 121 (L): CB 42.390 42.390 43.105 -0.715 RESID 121 (L): H 8.150 8.150 8.373 -0.223 RESID 122 (G): CA 45.750 45.750 45.492 0.258 RESID 123 (F): N 117.520 117.520 118.536 -1.016 RESID 123 (F): HA 4.700 4.700 4.944 -0.244 RESID 123 (F): CA 57.200 57.200 55.640 1.560 RESID 123 (F): CB 42.130 42.130 41.309 0.821 RESID 123 (F): H 7.140 7.140 6.929 0.211 RESID 124 (K): N 120.210 120.210 120.287 -0.077 RESID 124 (K): HA 4.590 4.590 4.544 0.046 RESID 124 (K): CA 54.380 54.380 54.484 -0.104 RESID 124 (K): CB 35.890 35.890 36.626 -0.736 RESID 124 (K): H 8.910 8.910 8.003 0.907 RESID 125 (V): N 120.870 120.870 120.157 0.713 RESID 125 (V): HA 3.260 3.260 3.579 -0.319 RESID 125 (V): CA 65.800 65.800 65.089 0.711 RESID 125 (V): CB 31.390 31.390 31.021 0.369 RESID 125 (V): H 8.280 8.280 8.545 -0.265 RESID 126 (G): N 116.260 116.260 116.278 -0.018 RESID 126 (G): CA 44.670 44.670 45.077 -0.407 RESID 126 (G): H 8.930 8.930 9.474 -0.544 RESID 127 (D): N 121.210 121.210 122.392 -1.182 RESID 127 (D): HA 4.640 4.640 4.497 0.143 RESID 127 (D): CA 55.500 55.500 55.740 -0.240 RESID 127 (D): CB 41.760 41.760 41.366 0.394 RESID 127 (D): H 7.970 7.970 7.875 0.095 RESID 128 (M): N 120.470 120.470 119.787 0.683 RESID 128 (M): HA 5.190 5.190 4.600 0.590 RESID 128 (M): CA 54.540 54.540 55.879 -1.339 RESID 128 (M): CB 33.620 33.620 34.510 -0.890 RESID 128 (M): H 8.650 8.650 8.525 0.125 RESID 129 (V): N 114.560 114.560 124.930 -10.370 RESID 129 (V): HA 5.110 5.110 4.640 0.470 RESID 129 (V): CA 58.300 58.300 60.557 -2.257 RESID 129 (V): CB 35.920 35.920 35.986 -0.066 RESID 129 (V): H 8.880 8.880 9.184 -0.304 RESID 130 (K): N 120.350 120.350 126.234 -5.884 RESID 130 (K): HA 4.740 4.740 4.877 -0.137 RESID 130 (K): CA 54.570 54.570 54.795 -0.226 RESID 130 (K): CB 34.950 34.950 35.564 -0.614 RESID 130 (K): H 9.050 9.050 8.903 0.147 RESID 131 (I): N 127.180 127.180 124.616 2.564 RESID 131 (I): HA 4.330 4.330 4.047 0.283 RESID 131 (I): CA 62.590 62.590 62.700 -0.110 RESID 131 (I): CB 37.370 37.370 39.279 -1.909 RESID 131 (I): H 8.980 8.980 9.022 -0.042 RESID 132 (I): N 120.530 120.530 115.889 4.641 RESID 132 (I): HA 4.770 4.770 4.723 0.047 RESID 132 (I): CA 60.670 60.670 60.572 0.098 RESID 132 (I): CB 39.030 39.030 39.865 -0.835 RESID 132 (I): H 8.670 8.670 8.420 0.250 RESID 133 (S): N 112.190 112.190 115.574 -3.384 RESID 133 (S): HA 4.910 4.910 4.875 0.035 RESID 133 (S): CA 56.580 56.580 57.715 -1.135 RESID 133 (S): CB 64.760 64.760 66.701 -1.942 RESID 133 (S): H 7.250 7.250 7.667 -0.417 RESID 134 (G): N 111.110 111.110 111.834 -0.724 RESID 134 (G): CA 44.850 44.850 44.815 0.035 RESID 134 (G): H 9.220 9.220 8.399 0.821 RESID 135 (P): HA 3.380 3.380 4.109 -0.729 RESID 135 (P): CA 65.420 65.420 64.502 0.918 RESID 135 (P): CB 31.410 31.410 31.730 -0.320 RESID 136 (F): N 111.160 111.160 117.012 -5.852 RESID 136 (F): HA 4.000 4.000 4.700 -0.700 RESID 136 (F): CA 58.190 58.190 57.080 1.110 RESID 136 (F): CB 38.040 38.040 38.475 -0.435 RESID 136 (F): H 8.850 8.850 8.031 0.819 RESID 137 (E): N 120.490 120.490 121.161 -0.671 RESID 137 (E): HA 3.360 3.360 4.053 -0.693 RESID 137 (E): CA 58.850 58.850 58.547 0.303 RESID 137 (E): CB 30.110 30.110 29.758 0.352 RESID 137 (E): H 7.020 7.020 7.371 -0.351 RESID 138 (D): N 120.360 120.360 116.625 3.735 RESID 138 (D): HA 2.960 2.960 4.247 -1.287 RESID 138 (D): CA 58.280 58.280 55.721 2.559 RESID 138 (D): CB 40.260 40.260 38.699 1.561 RESID 138 (D): H 9.180 9.180 8.607 0.573 RESID 139 (F): N 120.410 120.410 120.553 -0.143 RESID 139 (F): HA 4.500 4.500 4.708 -0.208 RESID 139 (F): CA 59.230 59.230 56.328 2.902 RESID 139 (F): CB 39.830 39.830 42.036 -2.206 RESID 139 (F): H 8.550 8.550 7.688 0.862 RESID 140 (A): N 121.810 121.810 129.681 -7.871 RESID 140 (A): HA 5.450 5.450 4.373 1.077 RESID 140 (A): CA 50.380 50.380 52.069 -1.688 RESID 140 (A): CB 21.920 21.920 19.751 2.169 RESID 140 (A): H 8.300 8.300 8.720 -0.420 RESID 141 (G): N 105.320 105.320 108.971 -3.651 RESID 141 (G): CA 45.850 45.850 44.272 1.578 RESID 141 (G): H 8.760 8.760 9.008 -0.248 RESID 142 (V): N 117.750 117.750 119.760 -2.010 RESID 142 (V): HA 4.950 4.950 4.669 0.281 RESID 142 (V): CA 59.900 59.900 59.879 0.021 RESID 142 (V): CB 35.140 35.140 34.658 0.482 RESID 142 (V): H 7.710 7.710 7.952 -0.242 RESID 143 (I): N 125.750 125.750 127.861 -2.111 RESID 143 (I): HA 3.830 3.830 3.975 -0.145 RESID 143 (I): CA 63.850 63.850 63.109 0.741 RESID 143 (I): CB 38.010 38.010 36.917 1.093 RESID 143 (I): H 8.950 8.950 8.964 -0.014 RESID 144 (K): N 129.890 129.890 130.177 -0.287 RESID 144 (K): HA 4.550 4.550 4.419 0.131 RESID 144 (K): CA 55.470 55.470 56.185 -0.715 RESID 144 (K): CB 33.700 33.700 34.037 -0.337 RESID 144 (K): H 9.460 9.460 8.783 0.677 RESID 145 (E): N 116.400 116.400 117.385 -0.985 RESID 145 (E): HA 4.510 4.510 4.577 -0.067 RESID 145 (E): CA 55.370 55.370 55.621 -0.251 RESID 145 (E): CB 34.530 34.530 34.537 -0.007 RESID 145 (E): H 7.690 7.690 7.848 -0.158 RESID 146 (I): N 121.680 121.680 120.894 0.786 RESID 146 (I): HA 4.390 4.390 4.416 -0.026 RESID 146 (I): CA 61.130 61.130 59.849 1.280 RESID 146 (I): CB 41.670 41.670 40.756 0.914 RESID 146 (I): H 8.600 8.600 8.638 -0.038 RESID 147 (D): N 126.170 126.170 128.364 -2.194 RESID 147 (D): HA 5.280 5.280 5.186 0.094 RESID 147 (D): CA 50.150 50.150 51.237 -1.087 RESID 147 (D): CB 42.160 42.160 42.598 -0.438 RESID 147 (D): H 8.750 8.750 8.730 0.020 RESID 148 (P): HA 4.280 4.280 4.439 -0.159 RESID 148 (P): CA 64.430 64.430 63.174 1.256 RESID 148 (P): CB 32.390 32.390 32.398 -0.008 RESID 149 (E): N 118.410 118.410 114.990 3.420 RESID 149 (E): HA 4.200 4.200 4.088 0.112 RESID 149 (E): CA 59.100 59.100 58.744 0.356 RESID 149 (E): CB 29.750 29.750 28.320 1.430 RESID 149 (E): H 8.040 8.040 8.985 -0.945 RESID 150 (R): N 116.020 116.020 117.840 -1.820 RESID 150 (R): HA 4.290 4.290 4.552 -0.262 RESID 150 (R): CA 56.190 56.190 55.626 0.564 RESID 150 (R): CB 30.960 30.960 32.025 -1.065 RESID 150 (R): H 7.280 7.280 7.549 -0.269 RESID 151 (Q): N 114.990 114.990 115.057 -0.067 RESID 151 (Q): HA 3.590 3.590 3.955 -0.365 RESID 151 (Q): CA 57.040 57.040 56.554 0.486 RESID 151 (Q): CB 26.010 26.010 25.961 0.049 RESID 151 (Q): H 7.890 7.890 8.168 -0.278 RESID 152 (E): N 113.990 113.990 119.394 -5.404 RESID 152 (E): HA 5.040 5.040 4.845 0.195 RESID 152 (E): CA 53.950 53.950 54.722 -0.772 RESID 152 (E): CB 35.060 35.060 33.825 1.235 RESID 152 (E): H 7.340 7.340 7.676 -0.336 RESID 153 (L): N 121.100 121.100 126.412 -5.312 RESID 153 (L): HA 4.830 4.830 4.773 0.057 RESID 153 (L): CA 52.880 52.880 54.170 -1.290 RESID 153 (L): CB 45.660 45.660 45.065 0.595 RESID 153 (L): H 9.300 9.300 8.163 1.137 RESID 154 (K): N 121.320 121.320 125.530 -4.210 RESID 154 (K): HA 4.940 4.940 4.590 0.350 RESID 154 (K): CA 55.500 55.500 56.694 -1.194 RESID 154 (K): CB 34.010 34.010 33.120 0.890 RESID 154 (K): H 8.460 8.460 8.755 -0.295 RESID 155 (V): N 127.860 127.860 124.156 3.704 RESID 155 (V): HA 4.550 4.550 4.794 -0.244 RESID 155 (V): CA 59.870 59.870 60.675 -0.805 RESID 155 (V): CB 34.630 34.630 35.684 -1.054 RESID 155 (V): H 9.180 9.180 8.114 1.066 RESID 156 (N): N 125.400 125.400 124.113 1.287 RESID 156 (N): HA 5.160 5.160 4.955 0.205 RESID 156 (N): CA 51.840 51.840 52.146 -0.306 RESID 156 (N): CB 39.030 39.030 38.932 0.097 RESID 156 (N): H 8.780 8.780 8.670 0.110 RESID 157 (V): N 124.660 124.660 124.919 -0.259 RESID 157 (V): HA 4.550 4.550 4.172 0.378 RESID 157 (V): CA 60.210 60.210 60.929 -0.719 RESID 157 (V): CB 34.310 34.310 32.949 1.361 RESID 157 (V): H 8.640 8.640 8.695 -0.055 RESID 158 (T): N 122.050 122.050 123.281 -1.231 RESID 158 (T): HA 4.910 4.910 4.976 -0.066 RESID 158 (T): CA 62.610 62.610 63.057 -0.447 RESID 158 (T): CB 68.790 68.790 68.600 0.190 RESID 158 (T): H 8.940 8.940 8.871 0.069 RESID 159 (I): N 126.810 126.810 120.939 5.871 RESID 159 (I): HA 4.400 4.400 4.679 -0.279 RESID 159 (I): CA 60.610 60.610 59.894 0.716 RESID 159 (I): CB 40.440 40.440 41.064 -0.624 RESID 159 (I): H 8.650 8.650 8.242 0.408 RESID 160 (F): N 124.300 124.300 122.435 1.865 RESID 160 (F): HA 4.510 4.510 4.329 0.181 RESID 160 (F): CA 57.650 57.650 57.729 -0.079 RESID 160 (F): CB 37.160 37.160 36.373 0.787 RESID 160 (F): H 8.820 8.820 8.913 -0.093 RESID 161 (G): N 103.930 103.930 104.661 -0.731 RESID 161 (G): CA 45.840 45.840 45.797 0.043 RESID 161 (G): H 8.770 8.770 8.825 -0.055 RESID 162 (R): N 120.370 120.370 119.507 0.863 RESID 162 (R): HA 4.800 4.800 4.673 0.127 RESID 162 (R): CA 54.440 54.440 54.371 0.069 RESID 162 (R): CB 33.230 33.230 33.314 -0.084 RESID 162 (R): H 8.130 8.130 7.914 0.216 RESID 163 (E): N 124.060 124.060 121.244 2.816 RESID 163 (E): HA 4.630 4.630 4.953 -0.323 RESID 163 (E): CA 57.060 57.060 56.082 0.978 RESID 163 (E): CB 30.500 30.500 31.311 -0.811 RESID 163 (E): H 8.570 8.570 8.520 0.050 RESID 164 (T): N 124.450 124.450 119.669 4.781 RESID 164 (T): HA 4.760 4.760 4.698 0.062 RESID 164 (T): CA 59.940 59.940 59.933 0.007 RESID 164 (T): CB 72.470 72.470 70.683 1.787 RESID 164 (T): H 9.240 9.240 8.935 0.305 RESID 165 (P): HA 4.990 4.990 4.922 0.068 RESID 165 (P): CA 61.870 61.870 62.272 -0.402 RESID 165 (P): CB 32.190 32.190 32.276 -0.086 RESID 166 (V): N 123.880 123.880 122.019 1.861 RESID 166 (V): HA 3.980 3.980 4.351 -0.371 RESID 166 (V): CA 61.220 61.220 58.584 2.636 RESID 166 (V): CB 34.640 34.640 35.701 -1.061 RESID 166 (V): H 9.080 9.080 8.973 0.107 RESID 167 (V): N 126.090 126.090 123.893 2.197 RESID 167 (V): HA 4.800 4.800 4.151 0.649 RESID 167 (V): CA 62.160 62.160 61.623 0.537 RESID 167 (V): CB 31.990 31.990 31.597 0.393 RESID 167 (V): H 8.090 8.090 8.170 -0.080 RESID 168 (L): N 129.390 129.390 125.215 4.175 RESID 168 (L): HA 4.820 4.820 4.526 0.294 RESID 168 (L): CA 53.320 53.320 53.124 0.195 RESID 168 (L): CB 45.750 45.750 45.234 0.516 RESID 168 (L): H 8.910 8.910 7.949 0.961 RESID 169 (H): N 122.080 122.080 119.031 3.049 RESID 169 (H): HA 4.960 4.960 4.839 0.121 RESID 169 (H): CA 57.680 57.680 56.431 1.248 RESID 169 (H): CB 32.810 32.810 30.556 2.254 RESID 169 (H): H 9.530 9.530 9.254 0.276 RESID 170 (V): N 120.580 120.580 121.158 -0.578 RESID 170 (V): HA 3.640 3.640 3.588 0.052 RESID 170 (V): CA 65.250 65.250 66.717 -1.467 RESID 170 (V): CB 31.630 31.630 31.588 0.042 RESID 170 (V): H 7.340 7.340 8.022 -0.682 RESID 171 (S): N 115.320 115.320 113.093 2.227 RESID 171 (S): HA 4.460 4.460 4.202 0.258 RESID 171 (S): CA 60.240 60.240 60.219 0.021 RESID 171 (S): CB 64.180 64.180 62.832 1.348 RESID 171 (S): H 8.680 8.680 8.489 0.191 RESID 172 (E): N 119.030 119.030 120.240 -1.210 RESID 172 (E): HA 4.300 4.300 4.535 -0.235 RESID 172 (E): CA 57.180 57.180 56.834 0.346 RESID 172 (E): CB 31.500 31.500 30.936 0.565 RESID 172 (E): H 8.290 8.290 8.165 0.125 RESID 173 (V): N 108.830 108.830 111.531 -2.701 RESID 173 (V): HA 5.510 5.510 4.897 0.613 RESID 173 (V): CA 58.440 58.440 59.229 -0.789 RESID 173 (V): CB 36.250 36.250 35.533 0.716 RESID 173 (V): H 7.240 7.240 7.500 -0.260 RESID 174 (E): N 118.050 118.050 119.358 -1.308 RESID 174 (E): HA 4.810 4.810 4.696 0.114 RESID 174 (E): CA 54.810 54.810 54.231 0.579 RESID 174 (E): CB 34.430 34.430 34.271 0.159 RESID 174 (E): H 8.900 8.900 8.816 0.084 RESID 175 (K): N 124.160 124.160 123.587 0.573 RESID 175 (K): HA 4.460 4.460 4.391 0.069 RESID 175 (K): CA 58.020 58.020 56.610 1.410 RESID 175 (K): CB 33.560 33.560 32.558 1.002 RESID 175 (K): H 8.960 8.960 8.832 0.128 RESID 176 (I): N 124.620 124.620 115.229 9.391 RESID 176 (I): HA 4.220 4.220 3.632 0.588 RESID 176 (I): CA 61.780 61.780 64.342 -2.562 RESID 176 (I): CB 39.030 39.030 36.935 2.095 RESID 176 (I): H 8.140 8.140 8.235 -0.095 N HA C CA CB H RESID 5 (K): ----- -0.581 ----- 2.066 -1.652 ----- RESID 6 (K): 3.083 -0.087 ----- 0.547 0.529 0.096 RESID 7 (W): 0.980 -0.153 ----- 0.850 0.347 -0.065 RESID 8 (Y): -0.578 -0.289 ----- 0.925 -0.287 -0.213 RESID 9 (I): -1.251 -0.639 ----- 0.718 0.486 0.347 RESID 10 (V): 1.078 -0.466 ----- -0.035 -0.156 0.183 RESID 11 (L): -2.688 0.045 ----- -0.472 1.784 -0.122 RESID 12 (T): 0.764 0.073 ----- -0.545 0.057 0.649 RESID 13 (M): -0.500 -0.447 ----- 1.175 -1.233 -0.577 RESID 14 (S): ----- 0.165 ----- -0.096 -0.444 ----- RESID 15 (G): 3.130 ----- ----- 0.271 ----- 0.562 RESID 16 (Y): 0.696 -0.284 ----- 1.798 -0.725 -0.390 RESID 17 (E): 0.637 -0.314 ----- 2.014 0.010 1.641 RESID 18 (E): -1.927 -0.237 ----- 1.413 -0.749 0.303 RESID 19 (K): 0.931 0.085 ----- 0.059 -0.113 -0.425 RESID 20 (V): -0.007 0.079 ----- 1.035 -0.375 -0.172 RESID 21 (K): 0.253 -0.066 ----- 0.801 1.359 -0.475 RESID 22 (E): -1.903 0.163 ----- -0.378 0.598 0.234 RESID 23 (N): -0.852 0.032 ----- 0.103 0.437 0.201 RESID 24 (I): 0.380 0.021 ----- 1.388 0.259 0.721 RESID 25 (E): -1.820 -0.072 ----- 0.924 0.055 0.335 RESID 26 (K): -0.313 0.030 ----- 0.303 -0.140 0.936 RESID 27 (K): 1.029 0.085 ----- 0.343 0.758 -0.552 RESID 28 (V): 4.490 -0.386 ----- 1.810 -0.148 0.751 RESID 29 (E): -2.830 0.035 ----- 0.055 0.760 0.123 RESID 30 (A): -0.497 0.086 ----- 0.131 0.323 0.324 RESID 31 (T): -1.652 0.114 ----- 1.216 1.809 0.510 RESID 32 (G): ----- ----- ----- 0.943 ----- ----- RESID 33 (I): -2.088 0.201 ----- 0.828 0.957 0.159 RESID 34 (K): -1.748 0.009 ----- 0.209 0.499 0.040 RESID 35 (N): ----- -0.127 ----- -0.570 -0.697 ----- RESID 36 (L): -2.999 -0.106 ----- -0.156 0.000 0.296 RESID 37 (V): -0.500 0.163 ----- -0.228 1.138 0.238 RESID 38 (G): 0.834 ----- ----- 0.508 ----- 0.170 RESID 39 (R): 5.797 -0.349 ----- 1.650 0.558 0.745 RESID 40 (I): -5.214 0.680 ----- 0.334 1.521 -0.597 RESID 41 (V): 3.744 -0.161 ----- 1.225 0.671 0.046 RESID 42 (I): 4.728 0.022 ----- 0.456 -0.275 0.041 RESID 43 (P): ----- 0.008 ----- -1.103 -0.324 ----- RESID 44 (I): 8.427 0.437 ----- 0.275 2.546 1.030 RESID 45 (R): -4.766 0.206 ----- -1.049 1.061 0.444 RESID 52 (S): ----- -0.146 ----- 1.648 -0.770 ----- RESID 53 (E): 2.342 0.245 ----- -1.219 1.715 -0.418 RESID 54 (K): 7.752 0.426 ----- 0.168 1.089 0.744 RESID 55 (L): 2.033 -0.040 ----- 0.291 0.972 -0.679 RESID 56 (F): 1.102 -0.026 ----- -0.315 -0.817 1.104 RESID 57 (P): ----- -0.204 ----- 0.951 -0.320 ----- RESID 58 (G): 3.156 ----- ----- -0.374 ----- 1.886 RESID 59 (Y): -2.179 0.432 ----- -2.764 -0.542 0.198 RESID 60 (V): -1.298 -0.035 ----- 0.913 -1.254 0.550 RESID 61 (F): 1.329 -0.555 ----- 1.687 -1.762 -0.544 RESID 62 (V): 6.349 0.109 ----- 1.937 -0.073 0.152 RESID 63 (E): 7.172 -0.896 ----- -0.142 -1.616 0.602 RESID 64 (M): -0.343 0.055 ----- 1.401 -1.461 1.141 RESID 65 (I): 3.951 -0.348 ----- 0.008 -0.336 -0.185 RESID 66 (M): -2.539 0.421 ----- -3.229 -3.447 -0.532 RESID 67 (N): 4.124 -0.131 ----- -1.746 -2.052 -0.576 RESID 68 (D): ----- -0.156 ----- 1.180 -0.175 ----- RESID 69 (E): -0.214 -0.193 ----- 1.299 -0.535 -0.506 RESID 70 (A): 1.238 -0.252 ----- 0.768 2.399 0.641 RESID 71 (Y): -2.494 -0.014 ----- -0.292 0.230 0.302 RESID 72 (N): -1.523 -0.124 ----- -0.035 -0.051 0.266 RESID 73 (F): 0.968 -0.242 ----- 0.772 -0.093 0.505 RESID 74 (V): 0.882 0.045 ----- 1.301 1.207 -0.358 RESID 75 (R): -4.014 -0.327 ----- -0.486 -0.235 0.262 RESID 76 (S): -3.259 -0.013 ----- 0.079 0.830 -0.271 RESID 77 (V): 3.824 0.141 ----- -0.539 0.438 -0.525 RESID 78 (P): ----- -0.370 ----- 1.046 -0.968 ----- RESID 79 (Y): -4.015 -0.223 ----- 1.093 -0.801 -0.229 RESID 80 (V): 1.759 -0.251 ----- 2.591 -0.869 0.442 RESID 81 (M): 2.500 0.160 ----- 1.552 1.839 0.811 RESID 82 (G): -1.112 ----- ----- 0.089 ----- 0.128 RESID 83 (F): -0.516 0.458 ----- -0.044 0.497 0.346 RESID 84 (V): 1.700 -0.030 ----- 3.237 -0.941 0.625 RESID 85 (S): 3.955 0.574 ----- 1.265 2.952 0.432 RESID 86 (S): -1.491 0.701 ----- -1.806 0.734 -0.276 RESID 88 (G): ----- ----- ----- 0.578 ----- ----- RESID 89 (Q): -2.376 0.725 ----- -3.825 1.669 -0.550 RESID 90 (P): ----- 0.038 ----- 0.311 -0.739 ----- RESID 91 (V): -2.634 -0.068 ----- 2.139 2.568 -0.054 RESID 92 (P): ----- 0.259 ----- -0.293 -0.463 ----- RESID 93 (V): 1.321 -0.064 ----- 0.800 0.637 0.258 RESID 94 (K): -0.005 ----- ----- 0.525 0.171 0.400 RESID 96 (R): ----- 0.071 ----- 0.123 0.212 ----- RESID 97 (E): -1.785 -0.122 ----- 0.731 -0.159 -0.882 RESID 98 (M): -5.325 0.511 ----- -4.627 -2.038 -0.542 RESID 99 (R): -1.123 0.012 ----- 0.793 0.921 -1.179 RESID 100 (P): ----- -0.189 ----- 0.386 -0.228 ----- RESID 101 (I): -4.790 -0.573 ----- -0.016 -1.761 -1.416 RESID 102 (L): -2.535 -0.014 ----- -0.750 0.295 -0.560 RESID 103 (R): -1.198 0.390 ----- 0.713 0.530 0.531 RESID 104 (L): 2.803 -0.150 ----- 1.004 0.122 1.075 RESID 105 (A): -0.772 0.196 ----- -0.266 0.824 -0.185 RESID 106 (G): -0.749 ----- ----- -0.118 ----- 0.008 RESID 107 (L): -1.515 0.116 ----- -1.107 0.670 0.010 RESID 108 (E): 1.201 -0.156 ----- 0.678 1.370 -0.560 RESID 109 (E): 5.519 ----- ----- ----- ----- 0.049 RESID 110 (Y): -4.532 0.009 ----- -0.649 0.228 -0.315 RESID 111 (E): 0.554 0.085 ----- -1.147 1.766 0.215 RESID 112 (E): 5.424 -0.187 ----- -0.124 0.022 0.148 RESID 113 (K): 8.804 -0.013 ----- -0.261 0.400 1.051 RESID 114 (K): -3.968 0.277 ----- -1.765 0.937 -1.240 RESID 115 (K): 3.852 0.034 ----- 0.930 0.520 0.969 RESID 116 (P): ----- 0.240 ----- -0.394 2.273 ----- RESID 117 (V): 10.244 0.534 ----- -1.274 -0.286 1.052 RESID 118 (K): 2.717 0.149 ----- -1.224 0.456 0.916 RESID 119 (V): -1.512 -0.291 ----- 0.858 -0.905 -0.358 RESID 120 (E): -0.307 -0.750 ----- 0.702 -1.021 -0.270 RESID 121 (L): 4.280 -0.130 ----- 0.743 -0.715 -0.223 RESID 122 (G): ----- ----- ----- 0.258 ----- ----- RESID 123 (F): -1.016 -0.244 ----- 1.560 0.821 0.211 RESID 124 (K): -0.077 0.046 ----- -0.104 -0.736 0.907 RESID 125 (V): 0.713 -0.319 ----- 0.711 0.369 -0.265 RESID 126 (G): -0.018 ----- ----- -0.407 ----- -0.544 RESID 127 (D): -1.182 0.143 ----- -0.240 0.394 0.095 RESID 128 (M): 0.683 0.590 ----- -1.339 -0.890 0.125 RESID 129 (V): -10.370 0.470 ----- -2.257 -0.066 -0.304 RESID 130 (K): -5.884 -0.137 ----- -0.226 -0.614 0.147 RESID 131 (I): 2.564 0.283 ----- -0.110 -1.909 -0.042 RESID 132 (I): 4.641 0.047 ----- 0.098 -0.835 0.250 RESID 133 (S): -3.384 0.035 ----- -1.135 -1.942 -0.417 RESID 134 (G): -0.724 ----- ----- 0.035 ----- 0.821 RESID 135 (P): ----- -0.729 ----- 0.918 -0.320 ----- RESID 136 (F): -5.852 -0.700 ----- 1.110 -0.435 0.819 RESID 137 (E): -0.671 -0.693 ----- 0.303 0.352 -0.351 RESID 138 (D): 3.735 -1.287 ----- 2.559 1.561 0.573 RESID 139 (F): -0.143 -0.208 ----- 2.902 -2.206 0.862 RESID 140 (A): -7.871 1.077 ----- -1.688 2.169 -0.420 RESID 141 (G): -3.651 ----- ----- 1.578 ----- -0.248 RESID 142 (V): -2.010 0.281 ----- 0.021 0.482 -0.242 RESID 143 (I): -2.111 -0.145 ----- 0.741 1.093 -0.014 RESID 144 (K): -0.287 0.131 ----- -0.715 -0.337 0.677 RESID 145 (E): -0.985 -0.067 ----- -0.251 -0.007 -0.158 RESID 146 (I): 0.786 -0.026 ----- 1.280 0.914 -0.038 RESID 147 (D): -2.194 0.094 ----- -1.087 -0.438 0.020 RESID 148 (P): ----- -0.159 ----- 1.256 -0.008 ----- RESID 149 (E): 3.420 0.112 ----- 0.356 1.430 -0.945 RESID 150 (R): -1.820 -0.262 ----- 0.564 -1.065 -0.269 RESID 151 (Q): -0.067 -0.365 ----- 0.486 0.049 -0.278 RESID 152 (E): -5.404 0.195 ----- -0.772 1.235 -0.336 RESID 153 (L): -5.312 0.057 ----- -1.290 0.595 1.137 RESID 154 (K): -4.210 0.350 ----- -1.194 0.890 -0.295 RESID 155 (V): 3.704 -0.244 ----- -0.805 -1.054 1.066 RESID 156 (N): 1.287 0.205 ----- -0.306 0.097 0.110 RESID 157 (V): -0.259 0.378 ----- -0.719 1.361 -0.055 RESID 158 (T): -1.231 -0.066 ----- -0.447 0.190 0.069 RESID 159 (I): 5.871 -0.279 ----- 0.716 -0.624 0.408 RESID 160 (F): 1.865 0.181 ----- -0.079 0.787 -0.093 RESID 161 (G): -0.731 ----- ----- 0.043 ----- -0.055 RESID 162 (R): 0.863 0.127 ----- 0.069 -0.084 0.216 RESID 163 (E): 2.816 -0.323 ----- 0.978 -0.811 0.050 RESID 164 (T): 4.781 0.062 ----- 0.007 1.787 0.305 RESID 165 (P): ----- 0.068 ----- -0.402 -0.086 ----- RESID 166 (V): 1.861 -0.371 ----- 2.636 -1.061 0.107 RESID 167 (V): 2.197 0.649 ----- 0.537 0.393 -0.080 RESID 168 (L): 4.175 0.294 ----- 0.195 0.516 0.961 RESID 169 (H): 3.049 0.121 ----- 1.248 2.254 0.276 RESID 170 (V): -0.578 0.052 ----- -1.467 0.042 -0.682 RESID 171 (S): 2.227 0.258 ----- 0.021 1.348 0.191 RESID 172 (E): -1.210 -0.235 ----- 0.346 0.565 0.125 RESID 173 (V): -2.701 0.613 ----- -0.789 0.716 -0.260 RESID 174 (E): -1.308 0.114 ----- 0.579 0.159 0.084 RESID 175 (K): 0.573 0.069 ----- 1.410 1.002 0.128 RESID 176 (I): 9.391 0.588 ----- -2.562 2.095 -0.095 DATA CS_STAT_INFO N RMS: 3.383 ppm Count: 145 Average Difference: -0.259 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 174 Average Difference: -0.013 +/- 0.364 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: 1.193 ppm Count: 164 Average Difference: -0.195 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 152 Average Difference: -0.173 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 145 Average Difference: -0.112 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.181 0.119 RESID 2 (A): CA 52.580 52.580 53.370 -0.790 RESID 2 (A): CB 19.520 19.520 18.821 0.699 RESID 5 (K): HA 4.020 4.020 4.195 -0.175 RESID 5 (K): CA 57.010 57.010 56.502 0.508 RESID 5 (K): CB 34.070 34.070 33.566 0.504 RESID 6 (K): N 121.780 121.780 118.548 3.232 RESID 6 (K): HA 4.610 4.610 4.602 0.008 RESID 6 (K): CA 54.380 54.380 53.712 0.668 RESID 6 (K): CB 36.280 36.280 35.836 0.444 RESID 6 (K): H 8.200 8.200 8.130 0.070 RESID 7 (W): N 119.830 119.830 118.459 1.371 RESID 7 (W): HA 5.050 5.050 5.009 0.041 RESID 7 (W): CA 57.360 57.360 56.384 0.976 RESID 7 (W): CB 31.110 31.110 30.984 0.126 RESID 7 (W): H 8.560 8.560 8.427 0.133 RESID 8 (Y): N 119.950 119.950 120.498 -0.548 RESID 8 (Y): HA 4.730 4.730 5.013 -0.283 RESID 8 (Y): CA 57.200 57.200 56.394 0.806 RESID 8 (Y): CB 42.050 42.050 42.554 -0.504 RESID 8 (Y): H 9.240 9.240 9.322 -0.082 RESID 9 (I): N 119.610 119.610 121.164 -1.554 RESID 9 (I): HA 4.100 4.100 5.223 -1.123 RESID 9 (I): CA 61.320 61.320 60.743 0.577 RESID 9 (I): CB 38.620 38.620 38.790 -0.170 RESID 9 (I): H 9.270 9.270 9.069 0.201 RESID 10 (V): N 128.380 128.380 127.132 1.248 RESID 10 (V): HA 3.800 3.800 4.468 -0.667 RESID 10 (V): CA 61.420 61.420 62.062 -0.642 RESID 10 (V): CB 32.900 32.900 33.151 -0.251 RESID 10 (V): H 9.000 9.000 9.081 -0.081 RESID 11 (L): N 125.330 125.330 127.424 -2.094 RESID 11 (L): HA 5.080 5.080 5.089 -0.009 RESID 11 (L): CA 53.040 53.040 53.501 -0.461 RESID 11 (L): CB 44.240 44.240 42.741 1.499 RESID 11 (L): H 8.190 8.190 8.659 -0.469 RESID 12 (T): N 116.620 116.620 117.084 -0.464 RESID 12 (T): HA 4.750 4.750 4.683 0.067 RESID 12 (T): CA 59.740 59.740 60.446 -0.706 RESID 12 (T): CB 70.740 70.740 71.104 -0.364 RESID 12 (T): H 9.150 9.150 8.512 0.638 RESID 13 (M): N 120.640 120.640 121.514 -0.874 RESID 13 (M): HA 4.380 4.380 4.983 -0.603 RESID 13 (M): CA 55.650 55.650 52.713 2.937 RESID 13 (M): CB 33.480 33.480 33.334 0.146 RESID 13 (M): H 8.280 8.280 8.843 -0.563 RESID 14 (S): HA 4.240 4.240 4.042 0.198 RESID 14 (S): CA 60.050 60.050 60.000 0.050 RESID 14 (S): CB 62.840 62.840 63.112 -0.272 RESID 15 (G): N 116.580 116.580 113.789 2.791 RESID 15 (G): CA 45.310 45.310 44.980 0.330 RESID 15 (G): H 9.150 9.150 8.971 0.179 RESID 16 (Y): N 119.700 119.700 119.992 -0.292 RESID 16 (Y): HA 4.450 4.450 4.519 -0.069 RESID 16 (Y): CA 58.600 58.600 58.250 0.350 RESID 16 (Y): CB 38.030 38.030 38.924 -0.894 RESID 16 (Y): H 8.000 8.000 8.294 -0.294 RESID 17 (E): N 123.180 123.180 122.031 1.149 RESID 17 (E): HA 3.600 3.600 3.866 -0.266 RESID 17 (E): CA 62.540 62.540 60.744 1.796 RESID 17 (E): CB 28.630 28.630 28.529 0.101 RESID 17 (E): H 10.430 10.430 8.682 1.748 RESID 18 (E): N 116.360 116.360 117.812 -1.452 RESID 18 (E): HA 3.810 3.810 4.029 -0.219 RESID 18 (E): CA 60.820 60.820 59.283 1.537 RESID 18 (E): CB 28.410 28.410 28.991 -0.581 RESID 18 (E): H 9.090 9.090 8.922 0.168 RESID 19 (K): N 119.760 119.760 119.137 0.623 RESID 19 (K): HA 4.170 4.170 4.111 0.059 RESID 19 (K): CA 58.390 58.390 59.061 -0.671 RESID 19 (K): CB 31.870 31.870 32.441 -0.571 RESID 19 (K): H 7.460 7.460 7.640 -0.180 RESID 20 (V): N 121.290 121.290 121.473 -0.183 RESID 20 (V): HA 3.680 3.680 3.868 -0.188 RESID 20 (V): CA 68.080 68.080 66.713 1.367 RESID 20 (V): CB 31.380 31.380 31.622 -0.242 RESID 20 (V): H 8.310 8.310 8.322 -0.012 RESID 21 (K): N 119.620 119.620 120.031 -0.411 RESID 21 (K): HA 3.860 3.860 3.920 -0.060 RESID 21 (K): CA 60.830 60.830 60.317 0.513 RESID 21 (K): CB 33.590 33.590 32.265 1.325 RESID 21 (K): H 7.860 7.860 8.377 -0.517 RESID 22 (E): N 116.940 116.940 118.195 -1.255 RESID 22 (E): HA 4.200 4.200 4.053 0.147 RESID 22 (E): CA 59.100 59.100 59.287 -0.187 RESID 22 (E): CB 30.000 30.000 29.580 0.420 RESID 22 (E): H 8.160 8.160 7.824 0.336 RESID 23 (N): N 117.540 117.540 118.795 -1.255 RESID 23 (N): HA 4.530 4.530 4.593 -0.063 RESID 23 (N): CA 56.150 56.150 56.543 -0.393 RESID 23 (N): CB 39.050 39.050 38.749 0.301 RESID 23 (N): H 8.540 8.540 8.156 0.384 RESID 24 (I): N 121.520 121.520 120.768 0.752 RESID 24 (I): HA 3.660 3.660 3.541 0.119 RESID 24 (I): CA 67.060 67.060 66.234 0.826 RESID 24 (I): CB 38.130 38.130 37.906 0.224 RESID 24 (I): H 8.800 8.800 8.617 0.183 RESID 25 (E): N 118.660 118.660 119.351 -0.691 RESID 25 (E): HA 3.890 3.890 3.904 -0.014 RESID 25 (E): CA 60.510 60.510 59.757 0.753 RESID 25 (E): CB 29.360 29.360 29.429 -0.069 RESID 25 (E): H 8.290 8.290 7.920 0.370 RESID 26 (K): N 118.220 118.220 118.925 -0.705 RESID 26 (K): HA 4.200 4.200 4.183 0.017 RESID 26 (K): CA 59.100 59.100 58.976 0.124 RESID 26 (K): CB 32.570 32.570 32.628 -0.058 RESID 26 (K): H 8.650 8.650 7.733 0.917 RESID 27 (K): N 121.810 121.810 120.464 1.346 RESID 27 (K): HA 4.260 4.260 4.132 0.128 RESID 27 (K): CA 59.520 59.520 59.748 -0.228 RESID 27 (K): CB 32.950 32.950 32.562 0.388 RESID 27 (K): H 8.000 8.000 8.587 -0.587 RESID 28 (V): N 122.370 122.370 118.455 3.915 RESID 28 (V): HA 3.660 3.660 3.978 -0.318 RESID 28 (V): CA 67.060 67.060 64.701 2.359 RESID 28 (V): CB 31.940 31.940 31.472 0.468 RESID 28 (V): H 8.710 8.710 7.989 0.721 RESID 29 (E): N 118.960 118.960 120.954 -1.994 RESID 29 (E): HA 4.050 4.050 4.053 -0.003 RESID 29 (E): CA 59.150 59.150 59.205 -0.055 RESID 29 (E): CB 29.850 29.850 28.910 0.940 RESID 29 (E): H 7.640 7.640 7.592 0.048 RESID 30 (A): N 119.820 119.820 120.559 -0.739 RESID 30 (A): HA 4.260 4.260 4.167 0.093 RESID 30 (A): CA 54.570 54.570 54.586 -0.016 RESID 30 (A): CB 19.290 19.290 19.115 0.175 RESID 30 (A): H 8.250 8.250 7.904 0.346 RESID 31 (T): N 106.190 106.190 108.173 -1.983 RESID 31 (T): HA 4.400 4.400 4.299 0.101 RESID 31 (T): CA 62.780 62.780 61.654 1.126 RESID 31 (T): CB 71.500 71.500 69.711 1.789 RESID 31 (T): H 7.970 7.970 7.493 0.477 RESID 32 (G): CA 46.330 46.330 45.455 0.875 RESID 33 (I): N 119.090 119.090 122.744 -3.654 RESID 33 (I): HA 4.230 4.230 3.823 0.407 RESID 33 (I): CA 61.220 61.220 59.845 1.375 RESID 33 (I): CB 37.120 37.120 34.706 2.414 RESID 33 (I): H 7.490 7.490 7.469 0.021 RESID 34 (K): N 123.550 123.550 124.850 -1.300 RESID 34 (K): HA 4.270 4.270 4.284 -0.014 RESID 34 (K): CA 57.300 57.300 56.783 0.517 RESID 34 (K): CB 33.170 33.170 32.153 1.017 RESID 34 (K): H 7.880 7.880 8.173 -0.293 RESID 35 (N): HA 4.540 4.540 4.746 -0.206 RESID 35 (N): CA 54.190 54.190 53.775 0.415 RESID 35 (N): CB 37.990 37.990 38.765 -0.775 RESID 36 (L): N 117.980 117.980 119.871 -1.891 RESID 36 (L): HA 4.370 4.370 4.356 0.014 RESID 36 (L): CA 56.410 56.410 56.802 -0.392 RESID 36 (L): CB 43.880 43.880 43.668 0.212 RESID 36 (L): H 7.640 7.640 7.432 0.208 RESID 37 (V): N 116.140 116.140 115.428 0.712 RESID 37 (V): HA 4.310 4.310 4.014 0.296 RESID 37 (V): CA 61.400 61.400 62.051 -0.651 RESID 37 (V): CB 34.360 34.360 32.357 2.003 RESID 37 (V): H 7.430 7.430 7.291 0.139 RESID 38 (G): N 116.760 116.760 113.637 3.123 RESID 38 (G): CA 44.770 44.770 44.322 0.448 RESID 38 (G): H 9.100 9.100 9.000 0.100 RESID 39 (R): N 126.690 126.690 120.753 5.937 RESID 39 (R): HA 4.220 4.220 4.570 -0.350 RESID 39 (R): CA 57.320 57.320 55.703 1.617 RESID 39 (R): CB 32.400 32.400 31.950 0.450 RESID 39 (R): H 8.600 8.600 8.076 0.524 RESID 40 (I): N 117.670 117.670 122.747 -5.077 RESID 40 (I): HA 5.310 5.310 4.571 0.739 RESID 40 (I): CA 60.750 60.750 60.519 0.231 RESID 40 (I): CB 41.290 41.290 39.935 1.355 RESID 40 (I): H 7.920 7.920 8.528 -0.608 RESID 41 (V): N 125.420 125.420 122.988 2.432 RESID 41 (V): HA 4.640 4.640 4.745 -0.105 RESID 41 (V): CA 61.130 61.130 60.212 0.919 RESID 41 (V): CB 36.670 36.670 35.597 1.073 RESID 41 (V): H 9.720 9.720 9.594 0.126 RESID 42 (I): N 125.680 125.680 121.776 3.904 RESID 42 (I): HA 4.820 4.820 4.455 0.365 RESID 42 (I): CA 58.340 58.340 57.804 0.536 RESID 42 (I): CB 40.300 40.300 40.944 -0.644 RESID 42 (I): H 8.610 8.610 8.477 0.133 RESID 43 (P): HA 4.600 4.600 4.441 0.159 RESID 43 (P): CA 63.130 63.130 64.598 -1.468 RESID 43 (P): CB 31.770 31.770 31.813 -0.043 RESID 44 (I): N 123.410 123.410 119.809 3.601 RESID 44 (I): HA 4.750 4.750 3.773 0.977 RESID 44 (I): CA 59.740 59.740 64.495 -4.755 RESID 44 (I): CB 41.360 41.360 37.619 3.741 RESID 44 (I): H 8.530 8.530 7.745 0.785 RESID 45 (R): N 122.390 122.390 120.044 2.346 RESID 45 (R): HA 4.380 4.380 4.007 0.373 RESID 45 (R): CA 56.360 56.360 58.202 -1.842 RESID 45 (R): CB 31.700 31.700 30.268 1.431 RESID 45 (R): H 8.440 8.440 7.578 0.862 RESID 52 (S): HA 4.510 4.510 4.366 0.144 RESID 52 (S): CA 58.340 58.340 58.588 -0.248 RESID 52 (S): CB 64.070 64.070 63.769 0.301 RESID 53 (E): N 122.640 122.640 124.693 -2.053 RESID 53 (E): HA 4.430 4.430 4.438 -0.008 RESID 53 (E): CA 55.810 55.810 54.901 0.909 RESID 53 (E): CB 31.680 31.680 32.175 -0.495 RESID 53 (E): H 8.200 8.200 8.265 -0.065 RESID 54 (K): N 123.670 123.670 119.719 3.951 RESID 54 (K): HA 4.390 4.390 3.998 0.392 RESID 54 (K): CA 56.710 56.710 56.941 -0.231 RESID 54 (K): CB 32.040 32.040 30.160 1.880 RESID 54 (K): H 8.480 8.480 8.761 -0.281 RESID 55 (L): N 124.190 124.190 120.846 3.344 RESID 55 (L): HA 3.850 3.850 4.075 -0.225 RESID 55 (L): CA 57.230 57.230 56.843 0.387 RESID 55 (L): CB 43.730 43.730 43.046 0.684 RESID 55 (L): H 7.450 7.450 7.789 -0.339 RESID 56 (F): N 115.250 115.250 114.706 0.544 RESID 56 (F): HA 4.760 4.760 4.799 -0.039 RESID 56 (F): CA 53.950 53.950 53.784 0.166 RESID 56 (F): CB 39.520 39.520 40.079 -0.559 RESID 56 (F): H 8.940 8.940 7.927 1.013 RESID 57 (P): HA 4.230 4.230 4.344 -0.114 RESID 57 (P): CA 64.460 64.460 63.413 1.047 RESID 57 (P): CB 31.570 31.570 31.524 0.046 RESID 58 (G): N 114.370 114.370 110.845 3.525 RESID 58 (G): CA 45.470 45.470 45.897 -0.427 RESID 58 (G): H 10.660 10.660 8.668 1.992 RESID 59 (Y): N 118.230 118.230 120.618 -2.388 RESID 59 (Y): HA 5.220 5.220 4.983 0.237 RESID 59 (Y): CA 54.540 54.540 57.163 -2.623 RESID 59 (Y): CB 39.190 39.190 39.797 -0.607 RESID 59 (Y): H 7.760 7.760 7.503 0.257 RESID 60 (V): N 120.900 120.900 122.341 -1.441 RESID 60 (V): HA 4.180 4.180 4.026 0.154 RESID 60 (V): CA 62.380 62.380 60.247 2.133 RESID 60 (V): CB 34.570 34.570 35.016 -0.446 RESID 60 (V): H 8.790 8.790 8.443 0.347 RESID 61 (F): N 127.100 127.100 125.030 2.070 RESID 61 (F): HA 5.090 5.090 5.584 -0.494 RESID 61 (F): CA 58.240 58.240 54.670 3.570 RESID 61 (F): CB 39.400 39.400 40.349 -0.948 RESID 61 (F): H 8.490 8.490 8.487 0.003 RESID 62 (V): N 123.500 123.500 122.531 0.969 RESID 62 (V): HA 4.950 4.950 4.559 0.391 RESID 62 (V): CA 61.300 61.300 60.614 0.686 RESID 62 (V): CB 35.450 35.450 36.288 -0.838 RESID 62 (V): H 9.430 9.430 9.420 0.010 RESID 63 (E): N 132.530 132.530 126.444 6.086 RESID 63 (E): HA 4.390 4.390 5.180 -0.790 RESID 63 (E): CA 53.970 53.970 54.198 -0.228 RESID 63 (E): CB 29.750 29.750 30.847 -1.097 RESID 63 (E): H 8.410 8.410 8.492 -0.082 RESID 64 (M): N 121.990 121.990 122.186 -0.196 RESID 64 (M): HA 5.200 5.200 5.058 0.142 RESID 64 (M): CA 55.670 55.670 54.378 1.292 RESID 64 (M): CB 36.650 36.650 37.899 -1.249 RESID 64 (M): H 9.690 9.690 8.603 1.087 RESID 65 (I): N 121.320 121.320 116.020 5.300 RESID 65 (I): HA 4.200 4.200 4.596 -0.396 RESID 65 (I): CA 60.660 60.660 60.185 0.475 RESID 65 (I): CB 38.520 38.520 39.657 -1.137 RESID 65 (I): H 8.040 8.040 8.456 -0.416 RESID 66 (M): N 123.000 123.000 125.525 -2.525 RESID 66 (M): HA 4.800 4.800 4.382 0.418 RESID 66 (M): CA 52.940 52.940 56.560 -3.620 RESID 66 (M): CB 29.770 29.770 33.216 -3.446 RESID 66 (M): H 7.980 7.980 8.578 -0.598 RESID 67 (N): N 123.240 123.240 121.190 2.050 RESID 67 (N): HA 4.590 4.590 4.687 -0.097 RESID 67 (N): CA 51.180 51.180 52.754 -1.574 RESID 67 (N): CB 38.750 38.750 39.908 -1.158 RESID 67 (N): H 7.450 7.450 7.976 -0.526 RESID 68 (D): HA 4.320 4.320 4.528 -0.208 RESID 68 (D): CA 58.170 58.170 57.307 0.863 RESID 68 (D): CB 40.670 40.670 40.862 -0.192 RESID 69 (E): N 119.550 119.550 119.707 -0.157 RESID 69 (E): HA 4.050 4.050 4.246 -0.196 RESID 69 (E): CA 59.840 59.840 58.370 1.470 RESID 69 (E): CB 29.210 29.210 29.515 -0.305 RESID 69 (E): H 8.100 8.100 8.693 -0.593 RESID 70 (A): N 123.570 123.570 122.911 0.659 RESID 70 (A): HA 3.960 3.960 4.254 -0.294 RESID 70 (A): CA 55.460 55.460 54.821 0.639 RESID 70 (A): CB 20.210 20.210 17.918 2.292 RESID 70 (A): H 8.670 8.670 7.946 0.724 RESID 71 (Y): N 117.620 117.620 120.335 -2.715 RESID 71 (Y): HA 3.860 3.860 3.900 -0.040 RESID 71 (Y): CA 61.760 61.760 62.118 -0.358 RESID 71 (Y): CB 38.710 38.710 38.373 0.337 RESID 71 (Y): H 8.520 8.520 8.095 0.425 RESID 72 (N): N 116.000 116.000 117.519 -1.519 RESID 72 (N): HA 4.240 4.240 4.241 -0.001 RESID 72 (N): CA 56.370 56.370 55.760 0.610 RESID 72 (N): CB 38.560 38.560 38.202 0.358 RESID 72 (N): H 8.200 8.200 7.931 0.269 RESID 73 (F): N 121.670 121.670 118.179 3.491 RESID 73 (F): HA 4.100 4.100 4.453 -0.353 RESID 73 (F): CA 61.320 61.320 60.243 1.077 RESID 73 (F): CB 39.470 39.470 39.780 -0.310 RESID 73 (F): H 8.200 8.200 7.572 0.627 RESID 74 (V): N 117.970 117.970 117.629 0.341 RESID 74 (V): HA 3.530 3.530 3.533 -0.003 RESID 74 (V): CA 66.510 66.510 65.252 1.258 RESID 74 (V): CB 32.350 32.350 31.025 1.325 RESID 74 (V): H 7.980 7.980 8.313 -0.333 RESID 75 (R): N 115.600 115.600 119.218 -3.618 RESID 75 (R): HA 3.780 3.780 4.325 -0.545 RESID 75 (R): CA 57.780 57.780 57.527 0.253 RESID 75 (R): CB 29.070 29.070 29.525 -0.455 RESID 75 (R): H 8.360 8.360 8.017 0.343 RESID 76 (S): N 109.450 109.450 110.294 -0.844 RESID 76 (S): HA 4.290 4.290 4.339 -0.049 RESID 76 (S): CA 58.560 58.560 57.809 0.751 RESID 76 (S): CB 63.860 63.860 63.648 0.213 RESID 76 (S): H 7.160 7.160 7.030 0.130 RESID 77 (V): N 127.930 127.930 124.717 3.213 RESID 77 (V): HA 3.980 3.980 3.934 0.046 RESID 77 (V): CA 61.160 61.160 60.639 0.520 RESID 77 (V): CB 32.100 32.100 32.914 -0.814 RESID 77 (V): H 7.350 7.350 7.777 -0.427 RESID 78 (P): HA 3.940 3.940 4.102 -0.162 RESID 78 (P): CA 64.500 64.500 63.303 1.197 RESID 78 (P): CB 31.420 31.420 31.458 -0.038 RESID 79 (Y): N 110.660 110.660 115.259 -4.599 RESID 79 (Y): HA 3.810 3.810 4.015 -0.205 RESID 79 (Y): CA 60.350 60.350 58.042 2.308 RESID 79 (Y): CB 35.570 35.570 35.968 -0.397 RESID 79 (Y): H 7.820 7.820 8.280 -0.460 RESID 80 (V): N 121.530 121.530 119.582 1.948 RESID 80 (V): HA 3.800 3.800 4.159 -0.359 RESID 80 (V): CA 64.720 64.720 62.443 2.277 RESID 80 (V): CB 31.480 31.480 32.201 -0.721 RESID 80 (V): H 7.700 7.700 7.229 0.471 RESID 81 (M): N 126.560 126.560 125.893 0.667 RESID 81 (M): HA 4.550 4.550 4.412 0.138 RESID 81 (M): CA 55.450 55.450 56.319 -0.869 RESID 81 (M): CB 33.710 33.710 33.760 -0.050 RESID 81 (M): H 9.140 9.140 8.370 0.770 RESID 82 (G): N 104.840 104.840 104.186 0.654 RESID 82 (G): CA 44.300 44.300 44.621 -0.321 RESID 82 (G): H 7.170 7.170 7.093 0.077 RESID 83 (F): N 117.510 117.510 118.138 -0.628 RESID 83 (F): HA 5.530 5.530 4.950 0.580 RESID 83 (F): CA 56.240 56.240 56.447 -0.207 RESID 83 (F): CB 43.050 43.050 43.140 -0.090 RESID 83 (F): H 8.540 8.540 8.158 0.383 RESID 84 (V): N 124.460 124.460 124.142 0.318 RESID 84 (V): HA 3.990 3.990 4.093 -0.103 RESID 84 (V): CA 66.380 66.380 63.822 2.558 RESID 84 (V): CB 31.200 31.200 30.644 0.556 RESID 84 (V): H 8.670 8.670 8.339 0.331 RESID 85 (S): N 125.090 125.090 122.279 2.811 RESID 85 (S): HA 5.290 5.290 4.884 0.406 RESID 85 (S): CA 58.750 58.750 57.268 1.482 RESID 85 (S): CB 67.990 67.990 65.913 2.077 RESID 85 (S): H 8.610 8.610 8.029 0.581 RESID 86 (S): N 115.890 115.890 118.913 -3.023 RESID 86 (S): HA 5.290 5.290 4.684 0.606 RESID 86 (S): CA 57.760 57.760 60.208 -2.447 RESID 86 (S): CB 64.280 64.280 63.653 0.627 RESID 86 (S): H 8.580 8.580 8.926 -0.346 RESID 88 (G): CA 44.930 44.930 44.209 0.721 RESID 89 (Q): N 118.410 118.410 120.698 -2.288 RESID 89 (Q): HA 4.860 4.860 4.080 0.780 RESID 89 (Q): CA 52.360 52.360 56.017 -3.658 RESID 89 (Q): CB 30.650 30.650 28.873 1.777 RESID 89 (Q): H 7.470 7.470 8.015 -0.545 RESID 90 (P): HA 4.520 4.520 4.536 -0.016 RESID 90 (P): CA 62.940 62.940 62.623 0.316 RESID 90 (P): CB 31.710 31.710 32.424 -0.714 RESID 91 (V): N 120.070 120.070 118.101 1.969 RESID 91 (V): HA 4.200 4.200 4.695 -0.495 RESID 91 (V): CA 62.090 62.090 59.223 2.867 RESID 91 (V): CB 33.740 33.740 31.671 2.069 RESID 91 (V): H 8.110 8.110 7.839 0.271 RESID 92 (P): HA 4.420 4.420 4.189 0.231 RESID 92 (P): CA 61.770 61.770 62.349 -0.579 RESID 92 (P): CB 31.850 31.850 32.161 -0.311 RESID 93 (V): N 123.550 123.550 123.229 0.321 RESID 93 (V): HA 3.930 3.930 3.915 0.015 RESID 93 (V): CA 62.560 62.560 62.407 0.153 RESID 93 (V): CB 32.400 32.400 32.012 0.388 RESID 93 (V): H 8.790 8.790 8.562 0.228 RESID 94 (K): N 127.710 127.710 126.891 0.819 RESID 94 (K): CA 57.100 57.100 56.664 0.436 RESID 94 (K): CB 33.260 33.260 32.806 0.454 RESID 94 (K): H 8.970 8.970 8.425 0.545 RESID 96 (R): HA 4.090 4.090 4.047 0.043 RESID 96 (R): CA 58.850 58.850 57.998 0.852 RESID 96 (R): CB 30.120 30.120 30.002 0.118 RESID 97 (E): N 115.180 115.180 117.068 -1.888 RESID 97 (E): HA 4.160 4.160 4.088 0.072 RESID 97 (E): CA 58.800 58.800 57.806 0.994 RESID 97 (E): CB 30.040 30.040 29.958 0.082 RESID 97 (E): H 7.040 7.040 8.013 -0.973 RESID 98 (M): N 112.910 112.910 117.825 -4.915 RESID 98 (M): HA 4.650 4.650 4.233 0.417 RESID 98 (M): CA 53.180 53.180 56.337 -3.157 RESID 98 (M): CB 30.440 30.440 31.858 -1.417 RESID 98 (M): H 7.410 7.410 7.601 -0.191 RESID 99 (R): N 120.580 120.580 120.696 -0.116 RESID 99 (R): HA 3.930 3.930 3.976 -0.046 RESID 99 (R): CA 62.380 62.380 61.587 0.794 RESID 99 (R): CB 28.580 28.580 27.640 0.940 RESID 99 (R): H 7.330 7.330 8.236 -0.906 RESID 100 (P): HA 3.870 3.870 4.188 -0.318 RESID 100 (P): CA 65.550 65.550 65.273 0.277 RESID 100 (P): CB 30.480 30.480 31.236 -0.756 RESID 101 (I): N 114.020 114.020 119.083 -5.063 RESID 101 (I): HA 3.250 3.250 3.972 -0.722 RESID 101 (I): CA 62.640 62.640 62.988 -0.348 RESID 101 (I): CB 34.990 34.990 37.019 -2.029 RESID 101 (I): H 6.300 6.300 7.984 -1.684 RESID 102 (L): N 117.890 117.890 120.812 -2.922 RESID 102 (L): HA 3.720 3.720 3.870 -0.150 RESID 102 (L): CA 57.900 57.900 57.129 0.771 RESID 102 (L): CB 41.350 41.350 39.959 1.391 RESID 102 (L): H 8.050 8.050 8.891 -0.841 RESID 103 (R): N 118.240 118.240 118.686 -0.446 RESID 103 (R): HA 4.420 4.420 3.924 0.496 RESID 103 (R): CA 60.080 60.080 59.622 0.458 RESID 103 (R): CB 30.460 30.460 29.803 0.657 RESID 103 (R): H 8.330 8.330 7.921 0.409 RESID 104 (L): N 121.960 121.960 119.299 2.661 RESID 104 (L): HA 4.100 4.100 4.254 -0.154 RESID 104 (L): CA 58.130 58.130 56.977 1.153 RESID 104 (L): CB 42.470 42.470 42.487 -0.017 RESID 104 (L): H 8.550 8.550 7.526 1.024 RESID 105 (A): N 117.500 117.500 118.129 -0.629 RESID 105 (A): HA 4.480 4.480 4.250 0.230 RESID 105 (A): CA 52.210 52.210 52.508 -0.298 RESID 105 (A): CB 20.010 20.010 19.033 0.977 RESID 105 (A): H 7.810 7.810 7.890 -0.080 RESID 106 (G): N 105.720 105.720 106.563 -0.843 RESID 106 (G): CA 45.840 45.840 45.753 0.087 RESID 106 (G): H 7.610 7.610 7.614 -0.004 RESID 107 (L): N 118.210 118.210 119.787 -1.577 RESID 107 (L): HA 4.420 4.420 4.298 0.122 RESID 107 (L): CA 55.310 55.310 56.503 -1.193 RESID 107 (L): CB 43.160 43.160 42.674 0.486 RESID 107 (L): H 8.140 8.140 8.015 0.125 RESID 108 (E): N 118.980 118.980 117.391 1.589 RESID 108 (E): HA 4.370 4.370 4.525 -0.155 RESID 108 (E): CA 55.640 55.640 55.194 0.446 RESID 108 (E): CB 33.760 33.760 31.750 2.010 RESID 108 (E): H 7.000 7.000 7.495 -0.495 RESID 109 (E): N 126.820 126.820 123.205 3.615 RESID 109 (E): H 8.650 8.650 8.655 -0.005 RESID 110 (Y): N 117.680 117.680 122.330 -4.650 RESID 110 (Y): HA 4.830 4.830 4.896 -0.066 RESID 110 (Y): CA 56.080 56.080 56.748 -0.668 RESID 110 (Y): CB 39.420 39.420 39.194 0.226 RESID 110 (Y): H 7.920 7.920 8.221 -0.301 RESID 111 (E): N 120.850 120.850 121.918 -1.068 RESID 111 (E): HA 4.430 4.430 4.270 0.160 RESID 111 (E): CA 54.840 54.840 55.502 -0.662 RESID 111 (E): CB 31.770 31.770 30.257 1.513 RESID 111 (E): H 8.500 8.500 8.629 -0.129 RESID 112 (E): N 125.130 125.130 119.864 5.266 RESID 112 (E): HA 4.330 4.330 4.532 -0.202 RESID 112 (E): CA 57.150 57.150 54.988 2.162 RESID 112 (E): CB 30.920 30.920 31.443 -0.523 RESID 112 (E): H 8.660 8.660 8.151 0.509 RESID 113 (K): N 125.310 125.310 123.414 1.896 RESID 113 (K): HA 4.540 4.540 4.201 0.339 RESID 113 (K): CA 55.470 55.470 57.526 -2.056 RESID 113 (K): CB 33.290 33.290 32.422 0.868 RESID 113 (K): H 8.600 8.600 8.698 -0.098 RESID 114 (K): N 120.070 120.070 122.334 -2.264 RESID 114 (K): HA 4.290 4.290 4.378 -0.088 RESID 114 (K): CA 56.700 56.700 56.644 0.056 RESID 114 (K): CB 33.650 33.650 32.663 0.987 RESID 114 (K): H 7.670 7.670 8.423 -0.753 RESID 115 (K): N 123.550 123.550 122.493 1.057 RESID 115 (K): HA 4.700 4.700 4.722 -0.022 RESID 115 (K): CA 53.880 53.880 53.615 0.265 RESID 115 (K): CB 33.340 33.340 32.722 0.618 RESID 115 (K): H 8.650 8.650 7.914 0.736 RESID 116 (P): HA 4.620 4.620 4.451 0.169 RESID 116 (P): CA 63.190 63.190 62.731 0.459 RESID 116 (P): CB 33.720 33.720 30.159 3.561 RESID 117 (V): N 123.520 123.520 118.395 5.125 RESID 117 (V): HA 4.890 4.890 4.450 0.440 RESID 117 (V): CA 58.080 58.080 59.544 -1.464 RESID 117 (V): CB 34.620 34.620 34.601 0.019 RESID 117 (V): H 8.240 8.240 7.875 0.365 RESID 118 (K): N 126.560 126.560 123.472 3.088 RESID 118 (K): HA 4.500 4.500 4.545 -0.045 RESID 118 (K): CA 55.410 55.410 55.768 -0.358 RESID 118 (K): CB 33.540 33.540 33.459 0.081 RESID 118 (K): H 9.140 9.140 8.383 0.757 RESID 119 (V): N 119.320 119.320 122.075 -2.755 RESID 119 (V): HA 4.150 4.150 4.338 -0.188 RESID 119 (V): CA 62.170 62.170 60.591 1.579 RESID 119 (V): CB 33.410 33.410 34.508 -1.098 RESID 119 (V): H 7.850 7.850 8.239 -0.389 RESID 120 (E): N 122.780 122.780 120.048 2.732 RESID 120 (E): HA 4.280 4.280 4.773 -0.493 RESID 120 (E): CA 56.130 56.130 55.385 0.745 RESID 120 (E): CB 30.150 30.150 31.346 -1.196 RESID 120 (E): H 8.250 8.250 8.226 0.024 RESID 121 (L): N 124.100 124.100 119.108 4.992 RESID 121 (L): HA 4.220 4.220 4.256 -0.036 RESID 121 (L): CA 55.410 55.410 54.254 1.156 RESID 121 (L): CB 42.390 42.390 41.803 0.587 RESID 121 (L): H 8.150 8.150 8.238 -0.088 RESID 122 (G): CA 45.750 45.750 45.362 0.388 RESID 123 (F): N 117.520 117.520 118.992 -1.472 RESID 123 (F): HA 4.700 4.700 4.840 -0.140 RESID 123 (F): CA 57.200 57.200 55.858 1.342 RESID 123 (F): CB 42.130 42.130 40.132 1.998 RESID 123 (F): H 7.140 7.140 7.942 -0.802 RESID 124 (K): N 120.210 120.210 123.472 -3.262 RESID 124 (K): HA 4.590 4.590 4.458 0.132 RESID 124 (K): CA 54.380 54.380 53.947 0.433 RESID 124 (K): CB 35.890 35.890 36.369 -0.479 RESID 124 (K): H 8.910 8.910 8.610 0.300 RESID 125 (V): N 120.870 120.870 120.231 0.639 RESID 125 (V): HA 3.260 3.260 3.549 -0.289 RESID 125 (V): CA 65.800 65.800 64.954 0.846 RESID 125 (V): CB 31.390 31.390 31.311 0.078 RESID 125 (V): H 8.280 8.280 8.510 -0.230 RESID 126 (G): N 116.260 116.260 116.027 0.233 RESID 126 (G): CA 44.670 44.670 44.957 -0.287 RESID 126 (G): H 8.930 8.930 9.421 -0.491 RESID 127 (D): N 121.210 121.210 121.510 -0.300 RESID 127 (D): HA 4.640 4.640 4.457 0.183 RESID 127 (D): CA 55.500 55.500 55.226 0.274 RESID 127 (D): CB 41.760 41.760 42.083 -0.323 RESID 127 (D): H 7.970 7.970 7.722 0.248 RESID 128 (M): N 120.470 120.470 120.713 -0.243 RESID 128 (M): HA 5.190 5.190 4.574 0.616 RESID 128 (M): CA 54.540 54.540 56.014 -1.474 RESID 128 (M): CB 33.620 33.620 34.321 -0.701 RESID 128 (M): H 8.650 8.650 8.533 0.117 RESID 129 (V): N 114.560 114.560 125.029 -10.469 RESID 129 (V): HA 5.110 5.110 4.773 0.337 RESID 129 (V): CA 58.300 58.300 59.632 -1.332 RESID 129 (V): CB 35.920 35.920 35.623 0.296 RESID 129 (V): H 8.880 8.880 9.123 -0.243 RESID 130 (K): N 120.350 120.350 127.638 -7.288 RESID 130 (K): HA 4.740 4.740 4.984 -0.244 RESID 130 (K): CA 54.570 54.570 54.547 0.023 RESID 130 (K): CB 34.950 34.950 35.984 -1.034 RESID 130 (K): H 9.050 9.050 9.197 -0.147 RESID 131 (I): N 127.180 127.180 125.712 1.468 RESID 131 (I): HA 4.330 4.330 4.040 0.290 RESID 131 (I): CA 62.590 62.590 63.042 -0.452 RESID 131 (I): CB 37.370 37.370 39.155 -1.785 RESID 131 (I): H 8.980 8.980 9.233 -0.253 RESID 132 (I): N 120.530 120.530 120.239 0.291 RESID 132 (I): HA 4.770 4.770 4.578 0.192 RESID 132 (I): CA 60.670 60.670 60.590 0.080 RESID 132 (I): CB 39.030 39.030 38.962 0.068 RESID 132 (I): H 8.670 8.670 8.704 -0.034 RESID 133 (S): N 112.190 112.190 114.607 -2.417 RESID 133 (S): HA 4.910 4.910 4.668 0.242 RESID 133 (S): CA 56.580 56.580 57.534 -0.954 RESID 133 (S): CB 64.760 64.760 66.090 -1.330 RESID 133 (S): H 7.250 7.250 7.883 -0.633 RESID 134 (G): N 111.110 111.110 111.772 -0.662 RESID 134 (G): CA 44.850 44.850 44.799 0.051 RESID 134 (G): H 9.220 9.220 8.491 0.729 RESID 135 (P): HA 3.380 3.380 3.949 -0.569 RESID 135 (P): CA 65.420 65.420 64.561 0.859 RESID 135 (P): CB 31.410 31.410 31.690 -0.280 RESID 136 (F): N 111.160 111.160 115.595 -4.435 RESID 136 (F): HA 4.000 4.000 4.708 -0.708 RESID 136 (F): CA 58.190 58.190 56.922 1.268 RESID 136 (F): CB 38.040 38.040 38.675 -0.635 RESID 136 (F): H 8.850 8.850 8.098 0.752 RESID 137 (E): N 120.490 120.490 121.027 -0.537 RESID 137 (E): HA 3.360 3.360 4.043 -0.683 RESID 137 (E): CA 58.850 58.850 58.501 0.349 RESID 137 (E): CB 30.110 30.110 29.776 0.334 RESID 137 (E): H 7.020 7.020 7.378 -0.358 RESID 138 (D): N 120.360 120.360 118.270 2.090 RESID 138 (D): HA 2.960 2.960 4.316 -1.356 RESID 138 (D): CA 58.280 58.280 55.716 2.564 RESID 138 (D): CB 40.260 40.260 39.130 1.130 RESID 138 (D): H 9.180 9.180 8.366 0.814 RESID 139 (F): N 120.410 120.410 119.307 1.103 RESID 139 (F): HA 4.500 4.500 4.757 -0.257 RESID 139 (F): CA 59.230 59.230 56.769 2.461 RESID 139 (F): CB 39.830 39.830 43.002 -3.172 RESID 139 (F): H 8.550 8.550 7.614 0.936 RESID 140 (A): N 121.810 121.810 124.881 -3.071 RESID 140 (A): HA 5.450 5.450 4.603 0.847 RESID 140 (A): CA 50.380 50.380 51.087 -0.707 RESID 140 (A): CB 21.920 21.920 20.684 1.236 RESID 140 (A): H 8.300 8.300 8.540 -0.240 RESID 141 (G): N 105.320 105.320 109.602 -4.282 RESID 141 (G): CA 45.850 45.850 44.373 1.477 RESID 141 (G): H 8.760 8.760 8.945 -0.185 RESID 142 (V): N 117.750 117.750 119.815 -2.065 RESID 142 (V): HA 4.950 4.950 4.648 0.302 RESID 142 (V): CA 59.900 59.900 60.851 -0.951 RESID 142 (V): CB 35.140 35.140 35.164 -0.024 RESID 142 (V): H 7.710 7.710 8.015 -0.305 RESID 143 (I): N 125.750 125.750 127.740 -1.990 RESID 143 (I): HA 3.830 3.830 4.258 -0.428 RESID 143 (I): CA 63.850 63.850 60.369 3.481 RESID 143 (I): CB 38.010 38.010 35.437 2.573 RESID 143 (I): H 8.950 8.950 9.086 -0.136 RESID 144 (K): N 129.890 129.890 130.047 -0.157 RESID 144 (K): HA 4.550 4.550 4.335 0.215 RESID 144 (K): CA 55.470 55.470 56.588 -1.118 RESID 144 (K): CB 33.700 33.700 34.137 -0.437 RESID 144 (K): H 9.460 9.460 8.878 0.582 RESID 145 (E): N 116.400 116.400 117.346 -0.946 RESID 145 (E): HA 4.510 4.510 4.599 -0.089 RESID 145 (E): CA 55.370 55.370 55.360 0.010 RESID 145 (E): CB 34.530 34.530 34.385 0.145 RESID 145 (E): H 7.690 7.690 7.744 -0.054 RESID 146 (I): N 121.680 121.680 121.046 0.634 RESID 146 (I): HA 4.390 4.390 4.575 -0.185 RESID 146 (I): CA 61.130 61.130 59.778 1.352 RESID 146 (I): CB 41.670 41.670 40.905 0.765 RESID 146 (I): H 8.600 8.600 8.670 -0.070 RESID 147 (D): N 126.170 126.170 128.381 -2.211 RESID 147 (D): HA 5.280 5.280 5.209 0.071 RESID 147 (D): CA 50.150 50.150 50.746 -0.596 RESID 147 (D): CB 42.160 42.160 42.686 -0.526 RESID 147 (D): H 8.750 8.750 8.670 0.080 RESID 148 (P): HA 4.280 4.280 4.480 -0.200 RESID 148 (P): CA 64.430 64.430 63.207 1.223 RESID 148 (P): CB 32.390 32.390 32.562 -0.172 RESID 149 (E): N 118.410 118.410 114.654 3.756 RESID 149 (E): HA 4.200 4.200 4.032 0.168 RESID 149 (E): CA 59.100 59.100 58.615 0.485 RESID 149 (E): CB 29.750 29.750 28.275 1.475 RESID 149 (E): H 8.040 8.040 9.003 -0.963 RESID 150 (R): N 116.020 116.020 117.899 -1.879 RESID 150 (R): HA 4.290 4.290 4.550 -0.260 RESID 150 (R): CA 56.190 56.190 55.444 0.746 RESID 150 (R): CB 30.960 30.960 31.702 -0.742 RESID 150 (R): H 7.280 7.280 7.572 -0.292 RESID 151 (Q): N 114.990 114.990 115.734 -0.744 RESID 151 (Q): HA 3.590 3.590 3.915 -0.325 RESID 151 (Q): CA 57.040 57.040 56.330 0.711 RESID 151 (Q): CB 26.010 26.010 26.473 -0.463 RESID 151 (Q): H 7.890 7.890 8.210 -0.320 RESID 152 (E): N 113.990 113.990 119.382 -5.392 RESID 152 (E): HA 5.040 5.040 4.826 0.214 RESID 152 (E): CA 53.950 53.950 55.022 -1.072 RESID 152 (E): CB 35.060 35.060 33.818 1.242 RESID 152 (E): H 7.340 7.340 7.660 -0.320 RESID 153 (L): N 121.100 121.100 125.867 -4.767 RESID 153 (L): HA 4.830 4.830 4.792 0.038 RESID 153 (L): CA 52.880 52.880 54.477 -1.597 RESID 153 (L): CB 45.660 45.660 45.425 0.235 RESID 153 (L): H 9.300 9.300 8.212 1.088 RESID 154 (K): N 121.320 121.320 124.709 -3.389 RESID 154 (K): HA 4.940 4.940 4.728 0.212 RESID 154 (K): CA 55.500 55.500 56.680 -1.180 RESID 154 (K): CB 34.010 34.010 33.592 0.418 RESID 154 (K): H 8.460 8.460 8.941 -0.481 RESID 155 (V): N 127.860 127.860 123.655 4.205 RESID 155 (V): HA 4.550 4.550 4.963 -0.413 RESID 155 (V): CA 59.870 59.870 59.344 0.526 RESID 155 (V): CB 34.630 34.630 36.688 -2.058 RESID 155 (V): H 9.180 9.180 8.322 0.858 RESID 156 (N): N 125.400 125.400 125.743 -0.343 RESID 156 (N): HA 5.160 5.160 5.111 0.049 RESID 156 (N): CA 51.840 51.840 52.406 -0.566 RESID 156 (N): CB 39.030 39.030 39.766 -0.736 RESID 156 (N): H 8.780 8.780 8.849 -0.069 RESID 157 (V): N 124.660 124.660 126.306 -1.646 RESID 157 (V): HA 4.550 4.550 4.276 0.274 RESID 157 (V): CA 60.210 60.210 60.809 -0.598 RESID 157 (V): CB 34.310 34.310 33.237 1.073 RESID 157 (V): H 8.640 8.640 8.587 0.053 RESID 158 (T): N 122.050 122.050 123.028 -0.978 RESID 158 (T): HA 4.910 4.910 4.838 0.072 RESID 158 (T): CA 62.610 62.610 63.366 -0.756 RESID 158 (T): CB 68.790 68.790 68.730 0.060 RESID 158 (T): H 8.940 8.940 8.819 0.121 RESID 159 (I): N 126.810 126.810 121.059 5.751 RESID 159 (I): HA 4.400 4.400 4.517 -0.117 RESID 159 (I): CA 60.610 60.610 60.383 0.227 RESID 159 (I): CB 40.440 40.440 41.449 -1.009 RESID 159 (I): H 8.650 8.650 8.688 -0.038 RESID 160 (F): N 124.300 124.300 122.176 2.124 RESID 160 (F): HA 4.510 4.510 4.217 0.293 RESID 160 (F): CA 57.650 57.650 59.081 -1.431 RESID 160 (F): CB 37.160 37.160 36.384 0.776 RESID 160 (F): H 8.820 8.820 8.826 -0.006 RESID 161 (G): N 103.930 103.930 104.652 -0.722 RESID 161 (G): CA 45.840 45.840 45.763 0.077 RESID 161 (G): H 8.770 8.770 8.882 -0.112 RESID 162 (R): N 120.370 120.370 119.638 0.732 RESID 162 (R): HA 4.800 4.800 4.706 0.094 RESID 162 (R): CA 54.440 54.440 54.667 -0.227 RESID 162 (R): CB 33.230 33.230 33.226 0.004 RESID 162 (R): H 8.130 8.130 7.963 0.167 RESID 163 (E): N 124.060 124.060 121.984 2.076 RESID 163 (E): HA 4.630 4.630 4.858 -0.228 RESID 163 (E): CA 57.060 57.060 55.651 1.409 RESID 163 (E): CB 30.500 30.500 30.785 -0.284 RESID 163 (E): H 8.570 8.570 8.564 0.006 RESID 164 (T): N 124.450 124.450 120.063 4.387 RESID 164 (T): HA 4.760 4.760 4.659 0.101 RESID 164 (T): CA 59.940 59.940 59.834 0.106 RESID 164 (T): CB 72.470 72.470 70.597 1.873 RESID 164 (T): H 9.240 9.240 8.432 0.808 RESID 165 (P): HA 4.990 4.990 4.833 0.157 RESID 165 (P): CA 61.870 61.870 62.362 -0.492 RESID 165 (P): CB 32.190 32.190 32.107 0.083 RESID 166 (V): N 123.880 123.880 118.837 5.043 RESID 166 (V): HA 3.980 3.980 4.473 -0.493 RESID 166 (V): CA 61.220 61.220 59.955 1.265 RESID 166 (V): CB 34.640 34.640 34.936 -0.296 RESID 166 (V): H 9.080 9.080 8.906 0.174 RESID 167 (V): N 126.090 126.090 120.865 5.225 RESID 167 (V): HA 4.800 4.800 4.180 0.620 RESID 167 (V): CA 62.160 62.160 61.968 0.192 RESID 167 (V): CB 31.990 31.990 31.944 0.046 RESID 167 (V): H 8.090 8.090 8.190 -0.100 RESID 168 (L): N 129.390 129.390 124.795 4.595 RESID 168 (L): HA 4.820 4.820 4.506 0.314 RESID 168 (L): CA 53.320 53.320 52.260 1.060 RESID 168 (L): CB 45.750 45.750 45.838 -0.088 RESID 168 (L): H 8.910 8.910 8.096 0.814 RESID 169 (H): N 122.080 122.080 119.645 2.435 RESID 169 (H): HA 4.960 4.960 4.894 0.066 RESID 169 (H): CA 57.680 57.680 55.570 2.110 RESID 169 (H): CB 32.810 32.810 30.348 2.462 RESID 169 (H): H 9.530 9.530 8.518 1.012 RESID 170 (V): N 120.580 120.580 125.623 -5.043 RESID 170 (V): HA 3.640 3.640 3.809 -0.169 RESID 170 (V): CA 65.250 65.250 65.121 0.129 RESID 170 (V): CB 31.630 31.630 31.321 0.309 RESID 170 (V): H 7.340 7.340 8.062 -0.722 RESID 171 (S): N 115.320 115.320 111.426 3.894 RESID 171 (S): HA 4.460 4.460 4.295 0.165 RESID 171 (S): CA 60.240 60.240 60.105 0.135 RESID 171 (S): CB 64.180 64.180 63.032 1.149 RESID 171 (S): H 8.680 8.680 8.522 0.158 RESID 172 (E): N 119.030 119.030 120.603 -1.573 RESID 172 (E): HA 4.300 4.300 4.482 -0.182 RESID 172 (E): CA 57.180 57.180 56.801 0.379 RESID 172 (E): CB 31.500 31.500 30.874 0.626 RESID 172 (E): H 8.290 8.290 7.965 0.325 RESID 173 (V): N 108.830 108.830 111.731 -2.901 RESID 173 (V): HA 5.510 5.510 4.882 0.628 RESID 173 (V): CA 58.440 58.440 59.179 -0.739 RESID 173 (V): CB 36.250 36.250 35.453 0.797 RESID 173 (V): H 7.240 7.240 7.369 -0.129 RESID 174 (E): N 118.050 118.050 119.355 -1.305 RESID 174 (E): HA 4.810 4.810 4.747 0.063 RESID 174 (E): CA 54.810 54.810 54.275 0.535 RESID 174 (E): CB 34.430 34.430 34.333 0.097 RESID 174 (E): H 8.900 8.900 9.164 -0.264 RESID 175 (K): N 124.160 124.160 124.135 0.025 RESID 175 (K): HA 4.460 4.460 4.695 -0.235 RESID 175 (K): CA 58.020 58.020 55.795 2.225 RESID 175 (K): CB 33.560 33.560 31.442 2.118 RESID 175 (K): H 8.960 8.960 8.765 0.195 RESID 176 (I): N 124.620 124.620 117.363 7.257 RESID 176 (I): HA 4.220 4.220 3.693 0.527 RESID 176 (I): CA 61.780 61.780 62.849 -1.069 RESID 176 (I): CB 39.030 39.030 37.757 1.273 RESID 176 (I): H 8.140 8.140 7.936 0.204 N HA C CA CB H RESID 5 (K): ----- -0.175 ----- 0.508 0.504 ----- RESID 6 (K): 3.232 0.008 ----- 0.668 0.444 0.070 RESID 7 (W): 1.371 0.041 ----- 0.976 0.126 0.133 RESID 8 (Y): -0.548 -0.283 ----- 0.806 -0.504 -0.082 RESID 9 (I): -1.554 -1.123 ----- 0.577 -0.170 0.201 RESID 10 (V): 1.248 -0.667 ----- -0.642 -0.251 -0.081 RESID 11 (L): -2.094 -0.009 ----- -0.461 1.499 -0.469 RESID 12 (T): -0.464 0.067 ----- -0.706 -0.364 0.638 RESID 13 (M): -0.874 -0.603 ----- 2.937 0.146 -0.563 RESID 14 (S): ----- 0.198 ----- 0.050 -0.272 ----- RESID 15 (G): 2.791 ----- ----- 0.330 ----- 0.179 RESID 16 (Y): -0.292 -0.069 ----- 0.350 -0.894 -0.294 RESID 17 (E): 1.149 -0.266 ----- 1.796 0.101 1.748 RESID 18 (E): -1.452 -0.219 ----- 1.537 -0.581 0.168 RESID 19 (K): 0.623 0.059 ----- -0.671 -0.571 -0.180 RESID 20 (V): -0.183 -0.188 ----- 1.367 -0.242 -0.012 RESID 21 (K): -0.411 -0.060 ----- 0.513 1.325 -0.517 RESID 22 (E): -1.255 0.147 ----- -0.187 0.420 0.336 RESID 23 (N): -1.255 -0.063 ----- -0.393 0.301 0.384 RESID 24 (I): 0.752 0.119 ----- 0.826 0.224 0.183 RESID 25 (E): -0.691 -0.014 ----- 0.753 -0.069 0.370 RESID 26 (K): -0.705 0.017 ----- 0.124 -0.058 0.917 RESID 27 (K): 1.346 0.128 ----- -0.228 0.388 -0.587 RESID 28 (V): 3.915 -0.318 ----- 2.359 0.468 0.721 RESID 29 (E): -1.994 -0.003 ----- -0.055 0.940 0.048 RESID 30 (A): -0.739 0.093 ----- -0.016 0.175 0.346 RESID 31 (T): -1.983 0.101 ----- 1.126 1.789 0.477 RESID 32 (G): ----- ----- ----- 0.875 ----- ----- RESID 33 (I): -3.654 0.407 ----- 1.375 2.414 0.021 RESID 34 (K): -1.300 -0.014 ----- 0.517 1.017 -0.293 RESID 35 (N): ----- -0.206 ----- 0.415 -0.775 ----- RESID 36 (L): -1.891 0.014 ----- -0.392 0.212 0.208 RESID 37 (V): 0.712 0.296 ----- -0.651 2.003 0.139 RESID 38 (G): 3.123 ----- ----- 0.448 ----- 0.100 RESID 39 (R): 5.937 -0.350 ----- 1.617 0.450 0.524 RESID 40 (I): -5.077 0.739 ----- 0.231 1.355 -0.608 RESID 41 (V): 2.432 -0.105 ----- 0.919 1.073 0.126 RESID 42 (I): 3.904 0.365 ----- 0.536 -0.644 0.133 RESID 43 (P): ----- 0.159 ----- -1.468 -0.043 ----- RESID 44 (I): 3.601 0.977 ----- -4.755 3.741 0.785 RESID 45 (R): 2.346 0.373 ----- -1.842 1.431 0.862 RESID 52 (S): ----- 0.144 ----- -0.248 0.301 ----- RESID 53 (E): -2.053 -0.008 ----- 0.909 -0.495 -0.065 RESID 54 (K): 3.951 0.392 ----- -0.231 1.880 -0.281 RESID 55 (L): 3.344 -0.225 ----- 0.387 0.684 -0.339 RESID 56 (F): 0.544 -0.039 ----- 0.166 -0.559 1.013 RESID 57 (P): ----- -0.114 ----- 1.047 0.046 ----- RESID 58 (G): 3.525 ----- ----- -0.427 ----- 1.992 RESID 59 (Y): -2.388 0.237 ----- -2.623 -0.607 0.257 RESID 60 (V): -1.441 0.154 ----- 2.133 -0.446 0.347 RESID 61 (F): 2.070 -0.494 ----- 3.570 -0.948 0.003 RESID 62 (V): 0.969 0.391 ----- 0.686 -0.838 0.010 RESID 63 (E): 6.086 -0.790 ----- -0.228 -1.097 -0.082 RESID 64 (M): -0.196 0.142 ----- 1.292 -1.249 1.087 RESID 65 (I): 5.300 -0.396 ----- 0.475 -1.137 -0.416 RESID 66 (M): -2.525 0.418 ----- -3.620 -3.446 -0.598 RESID 67 (N): 2.050 -0.097 ----- -1.574 -1.158 -0.526 RESID 68 (D): ----- -0.208 ----- 0.863 -0.192 ----- RESID 69 (E): -0.157 -0.196 ----- 1.470 -0.305 -0.593 RESID 70 (A): 0.659 -0.294 ----- 0.639 2.292 0.724 RESID 71 (Y): -2.715 -0.040 ----- -0.358 0.337 0.425 RESID 72 (N): -1.519 -0.001 ----- 0.610 0.358 0.269 RESID 73 (F): 3.491 -0.353 ----- 1.077 -0.310 0.627 RESID 74 (V): 0.341 -0.003 ----- 1.258 1.325 -0.333 RESID 75 (R): -3.618 -0.545 ----- 0.253 -0.455 0.343 RESID 76 (S): -0.844 -0.049 ----- 0.751 0.213 0.130 RESID 77 (V): 3.213 0.046 ----- 0.520 -0.814 -0.427 RESID 78 (P): ----- -0.162 ----- 1.197 -0.038 ----- RESID 79 (Y): -4.599 -0.205 ----- 2.308 -0.397 -0.460 RESID 80 (V): 1.948 -0.359 ----- 2.277 -0.721 0.471 RESID 81 (M): 0.667 0.138 ----- -0.869 -0.050 0.770 RESID 82 (G): 0.654 ----- ----- -0.321 ----- 0.077 RESID 83 (F): -0.628 0.580 ----- -0.207 -0.090 0.383 RESID 84 (V): 0.318 -0.103 ----- 2.558 0.556 0.331 RESID 85 (S): 2.811 0.406 ----- 1.482 2.077 0.581 RESID 86 (S): -3.023 0.606 ----- -2.447 0.627 -0.346 RESID 88 (G): ----- ----- ----- 0.721 ----- ----- RESID 89 (Q): -2.288 0.780 ----- -3.658 1.777 -0.545 RESID 90 (P): ----- -0.016 ----- 0.316 -0.714 ----- RESID 91 (V): 1.969 -0.495 ----- 2.867 2.069 0.271 RESID 92 (P): ----- 0.231 ----- -0.579 -0.311 ----- RESID 93 (V): 0.321 0.015 ----- 0.153 0.388 0.228 RESID 94 (K): 0.819 ----- ----- 0.436 0.454 0.545 RESID 96 (R): ----- 0.043 ----- 0.852 0.118 ----- RESID 97 (E): -1.888 0.072 ----- 0.994 0.082 -0.973 RESID 98 (M): -4.915 0.417 ----- -3.157 -1.417 -0.191 RESID 99 (R): -0.116 -0.046 ----- 0.794 0.940 -0.906 RESID 100 (P): ----- -0.318 ----- 0.277 -0.756 ----- RESID 101 (I): -5.063 -0.722 ----- -0.348 -2.029 -1.684 RESID 102 (L): -2.922 -0.150 ----- 0.771 1.391 -0.841 RESID 103 (R): -0.446 0.496 ----- 0.458 0.657 0.409 RESID 104 (L): 2.661 -0.154 ----- 1.153 -0.017 1.024 RESID 105 (A): -0.629 0.230 ----- -0.298 0.977 -0.080 RESID 106 (G): -0.843 ----- ----- 0.087 ----- -0.004 RESID 107 (L): -1.577 0.122 ----- -1.193 0.486 0.125 RESID 108 (E): 1.589 -0.155 ----- 0.446 2.010 -0.495 RESID 109 (E): 3.615 ----- ----- ----- ----- -0.005 RESID 110 (Y): -4.650 -0.066 ----- -0.668 0.226 -0.301 RESID 111 (E): -1.068 0.160 ----- -0.662 1.513 -0.129 RESID 112 (E): 5.266 -0.202 ----- 2.162 -0.523 0.509 RESID 113 (K): 1.896 0.339 ----- -2.056 0.868 -0.098 RESID 114 (K): -2.264 -0.088 ----- 0.056 0.987 -0.753 RESID 115 (K): 1.057 -0.022 ----- 0.265 0.618 0.736 RESID 116 (P): ----- 0.169 ----- 0.459 3.561 ----- RESID 117 (V): 5.125 0.440 ----- -1.464 0.019 0.365 RESID 118 (K): 3.088 -0.045 ----- -0.358 0.081 0.757 RESID 119 (V): -2.755 -0.188 ----- 1.579 -1.098 -0.389 RESID 120 (E): 2.732 -0.493 ----- 0.745 -1.196 0.024 RESID 121 (L): 4.992 -0.036 ----- 1.156 0.587 -0.088 RESID 122 (G): ----- ----- ----- 0.388 ----- ----- RESID 123 (F): -1.472 -0.140 ----- 1.342 1.998 -0.802 RESID 124 (K): -3.262 0.132 ----- 0.433 -0.479 0.300 RESID 125 (V): 0.639 -0.289 ----- 0.846 0.078 -0.230 RESID 126 (G): 0.233 ----- ----- -0.287 ----- -0.491 RESID 127 (D): -0.300 0.183 ----- 0.274 -0.323 0.248 RESID 128 (M): -0.243 0.616 ----- -1.474 -0.701 0.117 RESID 129 (V): -10.469 0.337 ----- -1.332 0.296 -0.243 RESID 130 (K): -7.288 -0.244 ----- 0.023 -1.034 -0.147 RESID 131 (I): 1.468 0.290 ----- -0.452 -1.785 -0.253 RESID 132 (I): 0.291 0.192 ----- 0.080 0.068 -0.034 RESID 133 (S): -2.417 0.242 ----- -0.954 -1.330 -0.633 RESID 134 (G): -0.662 ----- ----- 0.051 ----- 0.729 RESID 135 (P): ----- -0.569 ----- 0.859 -0.280 ----- RESID 136 (F): -4.435 -0.708 ----- 1.268 -0.635 0.752 RESID 137 (E): -0.537 -0.683 ----- 0.349 0.334 -0.358 RESID 138 (D): 2.090 -1.356 ----- 2.564 1.130 0.814 RESID 139 (F): 1.103 -0.257 ----- 2.461 -3.172 0.936 RESID 140 (A): -3.071 0.847 ----- -0.707 1.236 -0.240 RESID 141 (G): -4.282 ----- ----- 1.477 ----- -0.185 RESID 142 (V): -2.065 0.302 ----- -0.951 -0.024 -0.305 RESID 143 (I): -1.990 -0.428 ----- 3.481 2.573 -0.136 RESID 144 (K): -0.157 0.215 ----- -1.118 -0.437 0.582 RESID 145 (E): -0.946 -0.089 ----- 0.010 0.145 -0.054 RESID 146 (I): 0.634 -0.185 ----- 1.352 0.765 -0.070 RESID 147 (D): -2.211 0.071 ----- -0.596 -0.526 0.080 RESID 148 (P): ----- -0.200 ----- 1.223 -0.172 ----- RESID 149 (E): 3.756 0.168 ----- 0.485 1.475 -0.963 RESID 150 (R): -1.879 -0.260 ----- 0.746 -0.742 -0.292 RESID 151 (Q): -0.744 -0.325 ----- 0.711 -0.463 -0.320 RESID 152 (E): -5.392 0.214 ----- -1.072 1.242 -0.320 RESID 153 (L): -4.767 0.038 ----- -1.597 0.235 1.088 RESID 154 (K): -3.389 0.212 ----- -1.180 0.418 -0.481 RESID 155 (V): 4.205 -0.413 ----- 0.526 -2.058 0.858 RESID 156 (N): -0.343 0.049 ----- -0.566 -0.736 -0.069 RESID 157 (V): -1.646 0.274 ----- -0.598 1.073 0.053 RESID 158 (T): -0.978 0.072 ----- -0.756 0.060 0.121 RESID 159 (I): 5.751 -0.117 ----- 0.227 -1.009 -0.038 RESID 160 (F): 2.124 0.293 ----- -1.431 0.776 -0.006 RESID 161 (G): -0.722 ----- ----- 0.077 ----- -0.112 RESID 162 (R): 0.732 0.094 ----- -0.227 0.004 0.167 RESID 163 (E): 2.076 -0.228 ----- 1.409 -0.284 0.006 RESID 164 (T): 4.387 0.101 ----- 0.106 1.873 0.808 RESID 165 (P): ----- 0.157 ----- -0.492 0.083 ----- RESID 166 (V): 5.043 -0.493 ----- 1.265 -0.296 0.174 RESID 167 (V): 5.225 0.620 ----- 0.192 0.046 -0.100 RESID 168 (L): 4.595 0.314 ----- 1.060 -0.088 0.814 RESID 169 (H): 2.435 0.066 ----- 2.110 2.462 1.012 RESID 170 (V): -5.043 -0.169 ----- 0.129 0.309 -0.722 RESID 171 (S): 3.894 0.165 ----- 0.135 1.149 0.158 RESID 172 (E): -1.573 -0.182 ----- 0.379 0.626 0.325 RESID 173 (V): -2.901 0.628 ----- -0.739 0.797 -0.129 RESID 174 (E): -1.305 0.063 ----- 0.535 0.097 -0.264 RESID 175 (K): 0.025 -0.235 ----- 2.225 2.118 0.195 RESID 176 (I): 7.257 0.527 ----- -1.069 1.273 0.204 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 145 Average Difference: -0.079 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 174 Average Difference: -0.005 +/- 0.382 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: 1.287 ppm Count: 164 Average Difference: -0.253 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 152 Average Difference: -0.218 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 145 Average Difference: -0.080 +/- 0.533 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.039 0.261 RESID 2 (A): CA 52.580 52.580 54.076 -1.496 RESID 2 (A): CB 19.520 19.520 19.020 0.500 RESID 5 (K): HA 4.020 4.020 4.426 -0.406 RESID 5 (K): CA 57.010 57.010 55.733 1.277 RESID 5 (K): CB 34.070 34.070 33.885 0.185 RESID 6 (K): N 121.780 121.780 120.501 1.279 RESID 6 (K): HA 4.610 4.610 4.645 -0.035 RESID 6 (K): CA 54.380 54.380 54.332 0.048 RESID 6 (K): CB 36.280 36.280 36.130 0.150 RESID 6 (K): H 8.200 8.200 7.976 0.224 RESID 7 (W): N 119.830 119.830 118.649 1.181 RESID 7 (W): HA 5.050 5.050 5.111 -0.061 RESID 7 (W): CA 57.360 57.360 56.566 0.794 RESID 7 (W): CB 31.110 31.110 30.830 0.280 RESID 7 (W): H 8.560 8.560 8.561 -0.001 RESID 8 (Y): N 119.950 119.950 120.767 -0.817 RESID 8 (Y): HA 4.730 4.730 5.046 -0.316 RESID 8 (Y): CA 57.200 57.200 56.199 1.001 RESID 8 (Y): CB 42.050 42.050 42.409 -0.359 RESID 8 (Y): H 9.240 9.240 9.496 -0.256 RESID 9 (I): N 119.610 119.610 121.110 -1.500 RESID 9 (I): HA 4.100 4.100 4.968 -0.868 RESID 9 (I): CA 61.320 61.320 60.432 0.888 RESID 9 (I): CB 38.620 38.620 38.663 -0.043 RESID 9 (I): H 9.270 9.270 8.935 0.335 RESID 10 (V): N 128.380 128.380 127.395 0.985 RESID 10 (V): HA 3.800 3.800 4.373 -0.573 RESID 10 (V): CA 61.420 61.420 61.071 0.349 RESID 10 (V): CB 32.900 32.900 32.432 0.468 RESID 10 (V): H 9.000 9.000 8.492 0.508 RESID 11 (L): N 125.330 125.330 126.917 -1.587 RESID 11 (L): HA 5.080 5.080 5.084 -0.004 RESID 11 (L): CA 53.040 53.040 53.477 -0.437 RESID 11 (L): CB 44.240 44.240 42.825 1.415 RESID 11 (L): H 8.190 8.190 8.611 -0.421 RESID 12 (T): N 116.620 116.620 114.555 2.065 RESID 12 (T): HA 4.750 4.750 4.839 -0.089 RESID 12 (T): CA 59.740 59.740 60.365 -0.625 RESID 12 (T): CB 70.740 70.740 70.551 0.189 RESID 12 (T): H 9.150 9.150 8.463 0.687 RESID 13 (M): N 120.640 120.640 120.870 -0.230 RESID 13 (M): HA 4.380 4.380 4.820 -0.440 RESID 13 (M): CA 55.650 55.650 54.594 1.056 RESID 13 (M): CB 33.480 33.480 34.504 -1.024 RESID 13 (M): H 8.280 8.280 8.692 -0.412 RESID 14 (S): HA 4.240 4.240 4.125 0.115 RESID 14 (S): CA 60.050 60.050 60.420 -0.370 RESID 14 (S): CB 62.840 62.840 63.507 -0.667 RESID 15 (G): N 116.580 116.580 115.128 1.452 RESID 15 (G): CA 45.310 45.310 45.081 0.229 RESID 15 (G): H 9.150 9.150 8.590 0.560 RESID 16 (Y): N 119.700 119.700 119.173 0.527 RESID 16 (Y): HA 4.450 4.450 4.551 -0.101 RESID 16 (Y): CA 58.600 58.600 57.245 1.355 RESID 16 (Y): CB 38.030 38.030 38.558 -0.528 RESID 16 (Y): H 8.000 8.000 8.418 -0.418 RESID 17 (E): N 123.180 123.180 122.231 0.949 RESID 17 (E): HA 3.600 3.600 3.923 -0.323 RESID 17 (E): CA 62.540 62.540 60.607 1.933 RESID 17 (E): CB 28.630 28.630 28.706 -0.076 RESID 17 (E): H 10.430 10.430 8.761 1.669 RESID 18 (E): N 116.360 116.360 118.082 -1.722 RESID 18 (E): HA 3.810 3.810 4.008 -0.198 RESID 18 (E): CA 60.820 60.820 59.506 1.314 RESID 18 (E): CB 28.410 28.410 29.116 -0.706 RESID 18 (E): H 9.090 9.090 8.812 0.278 RESID 19 (K): N 119.760 119.760 119.315 0.445 RESID 19 (K): HA 4.170 4.170 4.095 0.075 RESID 19 (K): CA 58.390 58.390 59.284 -0.894 RESID 19 (K): CB 31.870 31.870 32.332 -0.462 RESID 19 (K): H 7.460 7.460 7.827 -0.367 RESID 20 (V): N 121.290 121.290 121.256 0.034 RESID 20 (V): HA 3.680 3.680 3.701 -0.021 RESID 20 (V): CA 68.080 68.080 67.791 0.289 RESID 20 (V): CB 31.380 31.380 31.788 -0.408 RESID 20 (V): H 8.310 8.310 8.416 -0.106 RESID 21 (K): N 119.620 119.620 119.457 0.163 RESID 21 (K): HA 3.860 3.860 3.905 -0.045 RESID 21 (K): CA 60.830 60.830 60.124 0.706 RESID 21 (K): CB 33.590 33.590 32.217 1.373 RESID 21 (K): H 7.860 7.860 8.310 -0.450 RESID 22 (E): N 116.940 116.940 119.623 -2.683 RESID 22 (E): HA 4.200 4.200 4.032 0.168 RESID 22 (E): CA 59.100 59.100 59.401 -0.301 RESID 22 (E): CB 30.000 30.000 29.533 0.467 RESID 22 (E): H 8.160 8.160 7.805 0.355 RESID 23 (N): N 117.540 117.540 118.540 -1.000 RESID 23 (N): HA 4.530 4.530 4.530 -0.000 RESID 23 (N): CA 56.150 56.150 56.471 -0.321 RESID 23 (N): CB 39.050 39.050 38.544 0.506 RESID 23 (N): H 8.540 8.540 8.592 -0.052 RESID 24 (I): N 121.520 121.520 121.103 0.417 RESID 24 (I): HA 3.660 3.660 3.614 0.046 RESID 24 (I): CA 67.060 67.060 65.922 1.138 RESID 24 (I): CB 38.130 38.130 37.725 0.405 RESID 24 (I): H 8.800 8.800 8.766 0.034 RESID 25 (E): N 118.660 118.660 120.254 -1.594 RESID 25 (E): HA 3.890 3.890 3.817 0.073 RESID 25 (E): CA 60.510 60.510 59.836 0.674 RESID 25 (E): CB 29.360 29.360 29.508 -0.148 RESID 25 (E): H 8.290 8.290 7.909 0.381 RESID 26 (K): N 118.220 118.220 118.330 -0.110 RESID 26 (K): HA 4.200 4.200 4.083 0.117 RESID 26 (K): CA 59.100 59.100 58.916 0.183 RESID 26 (K): CB 32.570 32.570 32.574 -0.004 RESID 26 (K): H 8.650 8.650 7.671 0.979 RESID 27 (K): N 121.810 121.810 120.952 0.858 RESID 27 (K): HA 4.260 4.260 3.994 0.266 RESID 27 (K): CA 59.520 59.520 59.545 -0.025 RESID 27 (K): CB 32.950 32.950 32.365 0.584 RESID 27 (K): H 8.000 8.000 8.257 -0.257 RESID 28 (V): N 122.370 122.370 117.061 5.309 RESID 28 (V): HA 3.660 3.660 3.946 -0.286 RESID 28 (V): CA 67.060 67.060 64.562 2.498 RESID 28 (V): CB 31.940 31.940 31.381 0.559 RESID 28 (V): H 8.710 8.710 7.857 0.853 RESID 29 (E): N 118.960 118.960 122.166 -3.206 RESID 29 (E): HA 4.050 4.050 4.044 0.006 RESID 29 (E): CA 59.150 59.150 59.209 -0.059 RESID 29 (E): CB 29.850 29.850 29.294 0.556 RESID 29 (E): H 7.640 7.640 7.571 0.069 RESID 30 (A): N 119.820 119.820 120.869 -1.049 RESID 30 (A): HA 4.260 4.260 4.144 0.116 RESID 30 (A): CA 54.570 54.570 54.520 0.050 RESID 30 (A): CB 19.290 19.290 18.735 0.555 RESID 30 (A): H 8.250 8.250 8.007 0.243 RESID 31 (T): N 106.190 106.190 109.500 -3.310 RESID 31 (T): HA 4.400 4.400 4.161 0.239 RESID 31 (T): CA 62.780 62.780 62.699 0.081 RESID 31 (T): CB 71.500 71.500 70.046 1.454 RESID 31 (T): H 7.970 7.970 7.552 0.418 RESID 32 (G): CA 46.330 46.330 45.199 1.131 RESID 33 (I): N 119.090 119.090 121.745 -2.655 RESID 33 (I): HA 4.230 4.230 4.067 0.163 RESID 33 (I): CA 61.220 61.220 60.474 0.746 RESID 33 (I): CB 37.120 37.120 36.085 1.035 RESID 33 (I): H 7.490 7.490 7.491 -0.001 RESID 34 (K): N 123.550 123.550 123.387 0.163 RESID 34 (K): HA 4.270 4.270 4.231 0.039 RESID 34 (K): CA 57.300 57.300 57.941 -0.642 RESID 34 (K): CB 33.170 33.170 32.398 0.772 RESID 34 (K): H 7.880 7.880 7.660 0.220 RESID 35 (N): HA 4.540 4.540 4.694 -0.154 RESID 35 (N): CA 54.190 54.190 54.012 0.178 RESID 35 (N): CB 37.990 37.990 38.857 -0.867 RESID 36 (L): N 117.980 117.980 120.774 -2.794 RESID 36 (L): HA 4.370 4.370 4.377 -0.007 RESID 36 (L): CA 56.410 56.410 56.902 -0.492 RESID 36 (L): CB 43.880 43.880 43.541 0.339 RESID 36 (L): H 7.640 7.640 7.327 0.313 RESID 37 (V): N 116.140 116.140 117.614 -1.474 RESID 37 (V): HA 4.310 4.310 4.041 0.269 RESID 37 (V): CA 61.400 61.400 62.010 -0.610 RESID 37 (V): CB 34.360 34.360 31.463 2.897 RESID 37 (V): H 7.430 7.430 7.206 0.224 RESID 38 (G): N 116.760 116.760 115.568 1.192 RESID 38 (G): CA 44.770 44.770 44.230 0.540 RESID 38 (G): H 9.100 9.100 8.755 0.345 RESID 39 (R): N 126.690 126.690 120.369 6.321 RESID 39 (R): HA 4.220 4.220 4.508 -0.288 RESID 39 (R): CA 57.320 57.320 55.653 1.667 RESID 39 (R): CB 32.400 32.400 31.484 0.916 RESID 39 (R): H 8.600 8.600 8.091 0.509 RESID 40 (I): N 117.670 117.670 122.736 -5.066 RESID 40 (I): HA 5.310 5.310 4.598 0.712 RESID 40 (I): CA 60.750 60.750 60.603 0.147 RESID 40 (I): CB 41.290 41.290 39.454 1.836 RESID 40 (I): H 7.920 7.920 8.514 -0.594 RESID 41 (V): N 125.420 125.420 122.187 3.233 RESID 41 (V): HA 4.640 4.640 4.835 -0.195 RESID 41 (V): CA 61.130 61.130 60.237 0.893 RESID 41 (V): CB 36.670 36.670 35.411 1.259 RESID 41 (V): H 9.720 9.720 9.534 0.186 RESID 42 (I): N 125.680 125.680 121.279 4.401 RESID 42 (I): HA 4.820 4.820 4.790 0.030 RESID 42 (I): CA 58.340 58.340 57.783 0.557 RESID 42 (I): CB 40.300 40.300 39.346 0.954 RESID 42 (I): H 8.610 8.610 8.547 0.063 RESID 43 (P): HA 4.600 4.600 4.601 -0.001 RESID 43 (P): CA 63.130 63.130 63.694 -0.564 RESID 43 (P): CB 31.770 31.770 32.236 -0.466 RESID 44 (I): N 123.410 123.410 115.404 8.006 RESID 44 (I): HA 4.750 4.750 4.091 0.659 RESID 44 (I): CA 59.740 59.740 60.813 -1.073 RESID 44 (I): CB 41.360 41.360 38.965 2.395 RESID 44 (I): H 8.530 8.530 7.396 1.134 RESID 45 (R): N 122.390 122.390 127.215 -4.825 RESID 45 (R): HA 4.380 4.380 4.060 0.320 RESID 45 (R): CA 56.360 56.360 57.849 -1.489 RESID 45 (R): CB 31.700 31.700 30.541 1.159 RESID 45 (R): H 8.440 8.440 8.773 -0.333 RESID 52 (S): HA 4.510 4.510 4.487 0.023 RESID 52 (S): CA 58.340 58.340 58.937 -0.597 RESID 52 (S): CB 64.070 64.070 63.846 0.224 RESID 53 (E): N 122.640 122.640 121.698 0.942 RESID 53 (E): HA 4.430 4.430 4.451 -0.021 RESID 53 (E): CA 55.810 55.810 55.495 0.315 RESID 53 (E): CB 31.680 31.680 32.556 -0.876 RESID 53 (E): H 8.200 8.200 8.337 -0.137 RESID 54 (K): N 123.670 123.670 118.405 5.265 RESID 54 (K): HA 4.390 4.390 4.106 0.284 RESID 54 (K): CA 56.710 56.710 56.823 -0.113 RESID 54 (K): CB 32.040 32.040 30.861 1.179 RESID 54 (K): H 8.480 8.480 8.751 -0.271 RESID 55 (L): N 124.190 124.190 120.316 3.874 RESID 55 (L): HA 3.850 3.850 3.851 -0.001 RESID 55 (L): CA 57.230 57.230 56.551 0.679 RESID 55 (L): CB 43.730 43.730 42.124 1.606 RESID 55 (L): H 7.450 7.450 7.708 -0.258 RESID 56 (F): N 115.250 115.250 112.756 2.494 RESID 56 (F): HA 4.760 4.760 4.904 -0.144 RESID 56 (F): CA 53.950 53.950 54.163 -0.213 RESID 56 (F): CB 39.520 39.520 39.663 -0.143 RESID 56 (F): H 8.940 8.940 7.838 1.102 RESID 57 (P): HA 4.230 4.230 4.505 -0.275 RESID 57 (P): CA 64.460 64.460 63.239 1.222 RESID 57 (P): CB 31.570 31.570 32.030 -0.460 RESID 58 (G): N 114.370 114.370 110.865 3.505 RESID 58 (G): CA 45.470 45.470 45.987 -0.517 RESID 58 (G): H 10.660 10.660 9.195 1.465 RESID 59 (Y): N 118.230 118.230 120.456 -2.226 RESID 59 (Y): HA 5.220 5.220 5.110 0.110 RESID 59 (Y): CA 54.540 54.540 57.700 -3.160 RESID 59 (Y): CB 39.190 39.190 40.481 -1.291 RESID 59 (Y): H 7.760 7.760 7.584 0.176 RESID 60 (V): N 120.900 120.900 119.473 1.427 RESID 60 (V): HA 4.180 4.180 4.224 -0.044 RESID 60 (V): CA 62.380 62.380 60.334 2.046 RESID 60 (V): CB 34.570 34.570 35.745 -1.175 RESID 60 (V): H 8.790 8.790 8.072 0.718 RESID 61 (F): N 127.100 127.100 123.771 3.329 RESID 61 (F): HA 5.090 5.090 5.533 -0.443 RESID 61 (F): CA 58.240 58.240 56.523 1.717 RESID 61 (F): CB 39.400 39.400 40.805 -1.405 RESID 61 (F): H 8.490 8.490 8.285 0.205 RESID 62 (V): N 123.500 123.500 115.708 7.792 RESID 62 (V): HA 4.950 4.950 4.864 0.086 RESID 62 (V): CA 61.300 61.300 59.887 1.413 RESID 62 (V): CB 35.450 35.450 35.733 -0.283 RESID 62 (V): H 9.430 9.430 9.411 0.019 RESID 63 (E): N 132.530 132.530 125.584 6.946 RESID 63 (E): HA 4.390 4.390 5.038 -0.648 RESID 63 (E): CA 53.970 53.970 54.204 -0.234 RESID 63 (E): CB 29.750 29.750 31.030 -1.280 RESID 63 (E): H 8.410 8.410 7.752 0.658 RESID 64 (M): N 121.990 121.990 122.436 -0.446 RESID 64 (M): HA 5.200 5.200 5.228 -0.028 RESID 64 (M): CA 55.670 55.670 54.118 1.552 RESID 64 (M): CB 36.650 36.650 37.938 -1.288 RESID 64 (M): H 9.690 9.690 8.763 0.927 RESID 65 (I): N 121.320 121.320 117.958 3.362 RESID 65 (I): HA 4.200 4.200 4.576 -0.376 RESID 65 (I): CA 60.660 60.660 60.275 0.385 RESID 65 (I): CB 38.520 38.520 39.424 -0.904 RESID 65 (I): H 8.040 8.040 8.046 -0.006 RESID 66 (M): N 123.000 123.000 122.927 0.073 RESID 66 (M): HA 4.800 4.800 4.089 0.711 RESID 66 (M): CA 52.940 52.940 55.589 -2.649 RESID 66 (M): CB 29.770 29.770 33.232 -3.462 RESID 66 (M): H 7.980 7.980 8.499 -0.519 RESID 67 (N): N 123.240 123.240 118.545 4.695 RESID 67 (N): HA 4.590 4.590 4.616 -0.026 RESID 67 (N): CA 51.180 51.180 52.875 -1.695 RESID 67 (N): CB 38.750 38.750 41.609 -2.859 RESID 67 (N): H 7.450 7.450 7.216 0.234 RESID 68 (D): HA 4.320 4.320 4.531 -0.211 RESID 68 (D): CA 58.170 58.170 57.709 0.461 RESID 68 (D): CB 40.670 40.670 40.767 -0.097 RESID 69 (E): N 119.550 119.550 119.499 0.051 RESID 69 (E): HA 4.050 4.050 3.787 0.263 RESID 69 (E): CA 59.840 59.840 58.577 1.263 RESID 69 (E): CB 29.210 29.210 29.405 -0.195 RESID 69 (E): H 8.100 8.100 8.539 -0.439 RESID 70 (A): N 123.570 123.570 122.468 1.102 RESID 70 (A): HA 3.960 3.960 4.254 -0.294 RESID 70 (A): CA 55.460 55.460 54.793 0.667 RESID 70 (A): CB 20.210 20.210 17.779 2.431 RESID 70 (A): H 8.670 8.670 7.972 0.698 RESID 71 (Y): N 117.620 117.620 117.798 -0.178 RESID 71 (Y): HA 3.860 3.860 4.004 -0.144 RESID 71 (Y): CA 61.760 61.760 61.323 0.437 RESID 71 (Y): CB 38.710 38.710 37.634 1.076 RESID 71 (Y): H 8.520 8.520 7.807 0.713 RESID 72 (N): N 116.000 116.000 116.477 -0.477 RESID 72 (N): HA 4.240 4.240 4.333 -0.093 RESID 72 (N): CA 56.370 56.370 55.878 0.492 RESID 72 (N): CB 38.560 38.560 37.645 0.916 RESID 72 (N): H 8.200 8.200 7.691 0.509 RESID 73 (F): N 121.670 121.670 116.152 5.518 RESID 73 (F): HA 4.100 4.100 4.465 -0.365 RESID 73 (F): CA 61.320 61.320 60.043 1.277 RESID 73 (F): CB 39.470 39.470 38.951 0.519 RESID 73 (F): H 8.200 8.200 7.379 0.821 RESID 74 (V): N 117.970 117.970 120.821 -2.851 RESID 74 (V): HA 3.530 3.530 3.731 -0.201 RESID 74 (V): CA 66.510 66.510 67.562 -1.052 RESID 74 (V): CB 32.350 32.350 31.751 0.599 RESID 74 (V): H 7.980 7.980 8.813 -0.833 RESID 75 (R): N 115.600 115.600 120.356 -4.756 RESID 75 (R): HA 3.780 3.780 4.139 -0.359 RESID 75 (R): CA 57.780 57.780 58.181 -0.401 RESID 75 (R): CB 29.070 29.070 29.991 -0.921 RESID 75 (R): H 8.360 8.360 8.487 -0.127 RESID 76 (S): N 109.450 109.450 111.829 -2.379 RESID 76 (S): HA 4.290 4.290 4.560 -0.270 RESID 76 (S): CA 58.560 58.560 58.120 0.440 RESID 76 (S): CB 63.860 63.860 63.822 0.038 RESID 76 (S): H 7.160 7.160 7.826 -0.666 RESID 77 (V): N 127.930 127.930 123.940 3.990 RESID 77 (V): HA 3.980 3.980 4.202 -0.222 RESID 77 (V): CA 61.160 61.160 60.840 0.320 RESID 77 (V): CB 32.100 32.100 32.957 -0.857 RESID 77 (V): H 7.350 7.350 8.065 -0.715 RESID 78 (P): HA 3.940 3.940 4.255 -0.315 RESID 78 (P): CA 64.500 64.500 63.686 0.814 RESID 78 (P): CB 31.420 31.420 31.327 0.093 RESID 79 (Y): N 110.660 110.660 115.050 -4.390 RESID 79 (Y): HA 3.810 3.810 4.055 -0.245 RESID 79 (Y): CA 60.350 60.350 58.560 1.790 RESID 79 (Y): CB 35.570 35.570 36.143 -0.573 RESID 79 (Y): H 7.820 7.820 8.288 -0.468 RESID 80 (V): N 121.530 121.530 120.562 0.968 RESID 80 (V): HA 3.800 3.800 4.295 -0.495 RESID 80 (V): CA 64.720 64.720 62.122 2.598 RESID 80 (V): CB 31.480 31.480 32.477 -0.997 RESID 80 (V): H 7.700 7.700 7.429 0.271 RESID 81 (M): N 126.560 126.560 126.602 -0.042 RESID 81 (M): HA 4.550 4.550 4.509 0.041 RESID 81 (M): CA 55.450 55.450 54.932 0.518 RESID 81 (M): CB 33.710 33.710 32.894 0.816 RESID 81 (M): H 9.140 9.140 8.142 0.998 RESID 82 (G): N 104.840 104.840 103.842 0.998 RESID 82 (G): CA 44.300 44.300 44.645 -0.345 RESID 82 (G): H 7.170 7.170 7.236 -0.066 RESID 83 (F): N 117.510 117.510 117.849 -0.339 RESID 83 (F): HA 5.530 5.530 4.990 0.540 RESID 83 (F): CA 56.240 56.240 54.882 1.358 RESID 83 (F): CB 43.050 43.050 42.381 0.669 RESID 83 (F): H 8.540 8.540 8.013 0.527 RESID 84 (V): N 124.460 124.460 124.591 -0.131 RESID 84 (V): HA 3.990 3.990 3.937 0.053 RESID 84 (V): CA 66.380 66.380 63.682 2.698 RESID 84 (V): CB 31.200 31.200 29.907 1.293 RESID 84 (V): H 8.670 8.670 8.320 0.350 RESID 85 (S): N 125.090 125.090 120.809 4.281 RESID 85 (S): HA 5.290 5.290 4.908 0.382 RESID 85 (S): CA 58.750 58.750 56.991 1.759 RESID 85 (S): CB 67.990 67.990 65.690 2.300 RESID 85 (S): H 8.610 8.610 8.420 0.190 RESID 86 (S): N 115.890 115.890 118.288 -2.398 RESID 86 (S): HA 5.290 5.290 4.626 0.664 RESID 86 (S): CA 57.760 57.760 59.028 -1.268 RESID 86 (S): CB 64.280 64.280 63.695 0.585 RESID 86 (S): H 8.580 8.580 8.819 -0.239 RESID 88 (G): CA 44.930 44.930 43.898 1.032 RESID 89 (Q): N 118.410 118.410 119.973 -1.563 RESID 89 (Q): HA 4.860 4.860 4.036 0.824 RESID 89 (Q): CA 52.360 52.360 55.803 -3.443 RESID 89 (Q): CB 30.650 30.650 27.254 3.396 RESID 89 (Q): H 7.470 7.470 8.016 -0.546 RESID 90 (P): HA 4.520 4.520 4.494 0.026 RESID 90 (P): CA 62.940 62.940 62.488 0.452 RESID 90 (P): CB 31.710 31.710 32.482 -0.772 RESID 91 (V): N 120.070 120.070 118.155 1.915 RESID 91 (V): HA 4.200 4.200 4.771 -0.571 RESID 91 (V): CA 62.090 62.090 59.243 2.847 RESID 91 (V): CB 33.740 33.740 32.113 1.627 RESID 91 (V): H 8.110 8.110 7.913 0.197 RESID 92 (P): HA 4.420 4.420 4.291 0.129 RESID 92 (P): CA 61.770 61.770 62.209 -0.439 RESID 92 (P): CB 31.850 31.850 32.148 -0.298 RESID 93 (V): N 123.550 123.550 121.989 1.561 RESID 93 (V): HA 3.930 3.930 4.035 -0.105 RESID 93 (V): CA 62.560 62.560 62.145 0.415 RESID 93 (V): CB 32.400 32.400 32.089 0.312 RESID 93 (V): H 8.790 8.790 8.533 0.257 RESID 94 (K): N 127.710 127.710 128.003 -0.293 RESID 94 (K): CA 57.100 57.100 56.558 0.542 RESID 94 (K): CB 33.260 33.260 32.951 0.309 RESID 94 (K): H 8.970 8.970 8.483 0.487 RESID 96 (R): HA 4.090 4.090 3.991 0.099 RESID 96 (R): CA 58.850 58.850 58.599 0.251 RESID 96 (R): CB 30.120 30.120 29.850 0.270 RESID 97 (E): N 115.180 115.180 116.711 -1.531 RESID 97 (E): HA 4.160 4.160 4.271 -0.111 RESID 97 (E): CA 58.800 58.800 57.849 0.952 RESID 97 (E): CB 30.040 30.040 30.171 -0.131 RESID 97 (E): H 7.040 7.040 8.122 -1.082 RESID 98 (M): N 112.910 112.910 118.267 -5.357 RESID 98 (M): HA 4.650 4.650 4.113 0.537 RESID 98 (M): CA 53.180 53.180 55.977 -2.797 RESID 98 (M): CB 30.440 30.440 31.531 -1.091 RESID 98 (M): H 7.410 7.410 7.915 -0.505 RESID 99 (R): N 120.580 120.580 121.034 -0.454 RESID 99 (R): HA 3.930 3.930 4.289 -0.359 RESID 99 (R): CA 62.380 62.380 61.419 0.961 RESID 99 (R): CB 28.580 28.580 27.720 0.860 RESID 99 (R): H 7.330 7.330 8.462 -1.132 RESID 100 (P): HA 3.870 3.870 4.135 -0.265 RESID 100 (P): CA 65.550 65.550 65.297 0.253 RESID 100 (P): CB 30.480 30.480 31.010 -0.530 RESID 101 (I): N 114.020 114.020 119.014 -4.994 RESID 101 (I): HA 3.250 3.250 3.820 -0.570 RESID 101 (I): CA 62.640 62.640 62.595 0.045 RESID 101 (I): CB 34.990 34.990 36.880 -1.890 RESID 101 (I): H 6.300 6.300 7.567 -1.267 RESID 102 (L): N 117.890 117.890 120.362 -2.472 RESID 102 (L): HA 3.720 3.720 3.706 0.014 RESID 102 (L): CA 57.900 57.900 58.882 -0.982 RESID 102 (L): CB 41.350 41.350 40.976 0.374 RESID 102 (L): H 8.050 8.050 8.809 -0.759 RESID 103 (R): N 118.240 118.240 119.776 -1.536 RESID 103 (R): HA 4.420 4.420 4.045 0.375 RESID 103 (R): CA 60.080 60.080 59.327 0.754 RESID 103 (R): CB 30.460 30.460 29.989 0.471 RESID 103 (R): H 8.330 8.330 7.838 0.492 RESID 104 (L): N 121.960 121.960 119.145 2.815 RESID 104 (L): HA 4.100 4.100 4.104 -0.004 RESID 104 (L): CA 58.130 58.130 57.012 1.118 RESID 104 (L): CB 42.470 42.470 42.414 0.056 RESID 104 (L): H 8.550 8.550 7.454 1.096 RESID 105 (A): N 117.500 117.500 118.631 -1.131 RESID 105 (A): HA 4.480 4.480 4.391 0.089 RESID 105 (A): CA 52.210 52.210 51.310 0.900 RESID 105 (A): CB 20.010 20.010 19.015 0.995 RESID 105 (A): H 7.810 7.810 7.737 0.073 RESID 106 (G): N 105.720 105.720 107.500 -1.780 RESID 106 (G): CA 45.840 45.840 46.634 -0.794 RESID 106 (G): H 7.610 7.610 7.595 0.015 RESID 107 (L): N 118.210 118.210 116.982 1.228 RESID 107 (L): HA 4.420 4.420 4.316 0.104 RESID 107 (L): CA 55.310 55.310 55.211 0.099 RESID 107 (L): CB 43.160 43.160 42.727 0.433 RESID 107 (L): H 8.140 8.140 8.285 -0.145 RESID 108 (E): N 118.980 118.980 119.260 -0.280 RESID 108 (E): HA 4.370 4.370 4.447 -0.077 RESID 108 (E): CA 55.640 55.640 55.376 0.264 RESID 108 (E): CB 33.760 33.760 31.696 2.064 RESID 108 (E): H 7.000 7.000 7.345 -0.345 RESID 109 (E): N 126.820 126.820 125.768 1.052 RESID 109 (E): H 8.650 8.650 8.707 -0.057 RESID 110 (Y): N 117.680 117.680 121.476 -3.796 RESID 110 (Y): HA 4.830 4.830 4.926 -0.096 RESID 110 (Y): CA 56.080 56.080 56.515 -0.435 RESID 110 (Y): CB 39.420 39.420 39.101 0.319 RESID 110 (Y): H 7.920 7.920 8.253 -0.333 RESID 111 (E): N 120.850 120.850 120.879 -0.029 RESID 111 (E): HA 4.430 4.430 4.264 0.166 RESID 111 (E): CA 54.840 54.840 56.012 -1.172 RESID 111 (E): CB 31.770 31.770 30.514 1.256 RESID 111 (E): H 8.500 8.500 8.556 -0.056 RESID 112 (E): N 125.130 125.130 119.782 5.348 RESID 112 (E): HA 4.330 4.330 4.363 -0.033 RESID 112 (E): CA 57.150 57.150 56.910 0.241 RESID 112 (E): CB 30.920 30.920 31.048 -0.128 RESID 112 (E): H 8.660 8.660 8.390 0.270 RESID 113 (K): N 125.310 125.310 118.107 7.203 RESID 113 (K): HA 4.540 4.540 4.631 -0.091 RESID 113 (K): CA 55.470 55.470 56.033 -0.563 RESID 113 (K): CB 33.290 33.290 33.992 -0.702 RESID 113 (K): H 8.600 8.600 7.887 0.713 RESID 114 (K): N 120.070 120.070 125.444 -5.374 RESID 114 (K): HA 4.290 4.290 4.157 0.133 RESID 114 (K): CA 56.700 56.700 58.227 -1.527 RESID 114 (K): CB 33.650 33.650 32.951 0.699 RESID 114 (K): H 7.670 7.670 8.702 -1.032 RESID 115 (K): N 123.550 123.550 118.004 5.546 RESID 115 (K): HA 4.700 4.700 4.701 -0.001 RESID 115 (K): CA 53.880 53.880 53.708 0.172 RESID 115 (K): CB 33.340 33.340 34.671 -1.331 RESID 115 (K): H 8.650 8.650 7.906 0.744 RESID 116 (P): HA 4.620 4.620 4.530 0.090 RESID 116 (P): CA 63.190 63.190 63.006 0.184 RESID 116 (P): CB 33.720 33.720 31.201 2.519 RESID 117 (V): N 123.520 123.520 124.613 -1.093 RESID 117 (V): HA 4.890 4.890 4.356 0.534 RESID 117 (V): CA 58.080 58.080 60.494 -2.414 RESID 117 (V): CB 34.620 34.620 34.580 0.040 RESID 117 (V): H 8.240 8.240 7.756 0.484 RESID 118 (K): N 126.560 126.560 123.750 2.810 RESID 118 (K): HA 4.500 4.500 4.556 -0.056 RESID 118 (K): CA 55.410 55.410 54.653 0.757 RESID 118 (K): CB 33.540 33.540 33.956 -0.416 RESID 118 (K): H 9.140 9.140 8.190 0.950 RESID 119 (V): N 119.320 119.320 123.808 -4.488 RESID 119 (V): HA 4.150 4.150 3.798 0.352 RESID 119 (V): CA 62.170 62.170 63.852 -1.682 RESID 119 (V): CB 33.410 33.410 32.465 0.945 RESID 119 (V): H 7.850 7.850 8.498 -0.648 RESID 120 (E): N 122.780 122.780 121.820 0.960 RESID 120 (E): HA 4.280 4.280 4.583 -0.303 RESID 120 (E): CA 56.130 56.130 55.567 0.563 RESID 120 (E): CB 30.150 30.150 31.373 -1.223 RESID 120 (E): H 8.250 8.250 8.402 -0.152 RESID 121 (L): N 124.100 124.100 120.451 3.649 RESID 121 (L): HA 4.220 4.220 4.137 0.083 RESID 121 (L): CA 55.410 55.410 54.840 0.570 RESID 121 (L): CB 42.390 42.390 41.857 0.533 RESID 121 (L): H 8.150 8.150 8.822 -0.672 RESID 122 (G): CA 45.750 45.750 45.277 0.473 RESID 123 (F): N 117.520 117.520 124.854 -7.334 RESID 123 (F): HA 4.700 4.700 4.309 0.391 RESID 123 (F): CA 57.200 57.200 57.849 -0.649 RESID 123 (F): CB 42.130 42.130 40.315 1.815 RESID 123 (F): H 7.140 7.140 8.213 -1.073 RESID 124 (K): N 120.210 120.210 120.285 -0.075 RESID 124 (K): HA 4.590 4.590 4.476 0.114 RESID 124 (K): CA 54.380 54.380 54.576 -0.196 RESID 124 (K): CB 35.890 35.890 34.721 1.169 RESID 124 (K): H 8.910 8.910 8.025 0.885 RESID 125 (V): N 120.870 120.870 120.527 0.343 RESID 125 (V): HA 3.260 3.260 3.678 -0.418 RESID 125 (V): CA 65.800 65.800 63.761 2.039 RESID 125 (V): CB 31.390 31.390 31.177 0.213 RESID 125 (V): H 8.280 8.280 8.294 -0.014 RESID 126 (G): N 116.260 116.260 115.409 0.851 RESID 126 (G): CA 44.670 44.670 45.040 -0.370 RESID 126 (G): H 8.930 8.930 9.319 -0.389 RESID 127 (D): N 121.210 121.210 122.052 -0.842 RESID 127 (D): HA 4.640 4.640 4.430 0.210 RESID 127 (D): CA 55.500 55.500 55.571 -0.071 RESID 127 (D): CB 41.760 41.760 41.005 0.755 RESID 127 (D): H 7.970 7.970 7.704 0.266 RESID 128 (M): N 120.470 120.470 119.652 0.818 RESID 128 (M): HA 5.190 5.190 4.746 0.444 RESID 128 (M): CA 54.540 54.540 55.833 -1.293 RESID 128 (M): CB 33.620 33.620 34.647 -1.027 RESID 128 (M): H 8.650 8.650 8.489 0.161 RESID 129 (V): N 114.560 114.560 125.842 -11.282 RESID 129 (V): HA 5.110 5.110 4.533 0.577 RESID 129 (V): CA 58.300 58.300 60.348 -2.048 RESID 129 (V): CB 35.920 35.920 36.376 -0.456 RESID 129 (V): H 8.880 8.880 9.124 -0.244 RESID 130 (K): N 120.350 120.350 127.258 -6.908 RESID 130 (K): HA 4.740 4.740 4.956 -0.216 RESID 130 (K): CA 54.570 54.570 54.450 0.120 RESID 130 (K): CB 34.950 34.950 35.656 -0.706 RESID 130 (K): H 9.050 9.050 9.168 -0.118 RESID 131 (I): N 127.180 127.180 123.754 3.426 RESID 131 (I): HA 4.330 4.330 4.039 0.291 RESID 131 (I): CA 62.590 62.590 62.698 -0.108 RESID 131 (I): CB 37.370 37.370 39.111 -1.741 RESID 131 (I): H 8.980 8.980 9.119 -0.139 RESID 132 (I): N 120.530 120.530 116.860 3.670 RESID 132 (I): HA 4.770 4.770 4.650 0.120 RESID 132 (I): CA 60.670 60.670 60.584 0.086 RESID 132 (I): CB 39.030 39.030 40.694 -1.664 RESID 132 (I): H 8.670 8.670 8.195 0.475 RESID 133 (S): N 112.190 112.190 115.745 -3.555 RESID 133 (S): HA 4.910 4.910 4.856 0.054 RESID 133 (S): CA 56.580 56.580 57.456 -0.876 RESID 133 (S): CB 64.760 64.760 65.371 -0.611 RESID 133 (S): H 7.250 7.250 7.761 -0.511 RESID 134 (G): N 111.110 111.110 112.959 -1.849 RESID 134 (G): CA 44.850 44.850 44.828 0.022 RESID 134 (G): H 9.220 9.220 8.716 0.504 RESID 135 (P): HA 3.380 3.380 4.132 -0.752 RESID 135 (P): CA 65.420 65.420 64.502 0.918 RESID 135 (P): CB 31.410 31.410 31.721 -0.311 RESID 136 (F): N 111.160 111.160 116.769 -5.609 RESID 136 (F): HA 4.000 4.000 4.717 -0.717 RESID 136 (F): CA 58.190 58.190 57.251 0.939 RESID 136 (F): CB 38.040 38.040 38.605 -0.565 RESID 136 (F): H 8.850 8.850 8.019 0.831 RESID 137 (E): N 120.490 120.490 121.164 -0.674 RESID 137 (E): HA 3.360 3.360 4.000 -0.640 RESID 137 (E): CA 58.850 58.850 58.719 0.131 RESID 137 (E): CB 30.110 30.110 29.601 0.509 RESID 137 (E): H 7.020 7.020 7.357 -0.337 RESID 138 (D): N 120.360 120.360 116.459 3.901 RESID 138 (D): HA 2.960 2.960 4.294 -1.334 RESID 138 (D): CA 58.280 58.280 55.599 2.681 RESID 138 (D): CB 40.260 40.260 39.198 1.062 RESID 138 (D): H 9.180 9.180 8.350 0.830 RESID 139 (F): N 120.410 120.410 120.650 -0.240 RESID 139 (F): HA 4.500 4.500 4.715 -0.215 RESID 139 (F): CA 59.230 59.230 56.465 2.765 RESID 139 (F): CB 39.830 39.830 42.181 -2.351 RESID 139 (F): H 8.550 8.550 7.691 0.859 RESID 140 (A): N 121.810 121.810 128.769 -6.959 RESID 140 (A): HA 5.450 5.450 4.473 0.977 RESID 140 (A): CA 50.380 50.380 51.715 -1.335 RESID 140 (A): CB 21.920 21.920 20.128 1.792 RESID 140 (A): H 8.300 8.300 8.793 -0.493 RESID 141 (G): N 105.320 105.320 108.888 -3.568 RESID 141 (G): CA 45.850 45.850 44.387 1.463 RESID 141 (G): H 8.760 8.760 8.858 -0.098 RESID 142 (V): N 117.750 117.750 119.871 -2.121 RESID 142 (V): HA 4.950 4.950 4.709 0.241 RESID 142 (V): CA 59.900 59.900 59.737 0.163 RESID 142 (V): CB 35.140 35.140 34.819 0.321 RESID 142 (V): H 7.710 7.710 7.940 -0.230 RESID 143 (I): N 125.750 125.750 128.085 -2.335 RESID 143 (I): HA 3.830 3.830 4.096 -0.266 RESID 143 (I): CA 63.850 63.850 63.018 0.832 RESID 143 (I): CB 38.010 38.010 37.178 0.832 RESID 143 (I): H 8.950 8.950 8.861 0.089 RESID 144 (K): N 129.890 129.890 130.167 -0.277 RESID 144 (K): HA 4.550 4.550 4.352 0.198 RESID 144 (K): CA 55.470 55.470 56.687 -1.217 RESID 144 (K): CB 33.700 33.700 34.189 -0.489 RESID 144 (K): H 9.460 9.460 8.852 0.608 RESID 145 (E): N 116.400 116.400 117.936 -1.536 RESID 145 (E): HA 4.510 4.510 4.549 -0.039 RESID 145 (E): CA 55.370 55.370 55.596 -0.226 RESID 145 (E): CB 34.530 34.530 33.844 0.686 RESID 145 (E): H 7.690 7.690 7.719 -0.029 RESID 146 (I): N 121.680 121.680 122.544 -0.864 RESID 146 (I): HA 4.390 4.390 4.479 -0.089 RESID 146 (I): CA 61.130 61.130 60.029 1.101 RESID 146 (I): CB 41.670 41.670 40.468 1.202 RESID 146 (I): H 8.600 8.600 8.624 -0.024 RESID 147 (D): N 126.170 126.170 128.560 -2.390 RESID 147 (D): HA 5.280 5.280 5.209 0.071 RESID 147 (D): CA 50.150 50.150 51.493 -1.343 RESID 147 (D): CB 42.160 42.160 43.882 -1.722 RESID 147 (D): H 8.750 8.750 8.698 0.052 RESID 148 (P): HA 4.280 4.280 4.387 -0.107 RESID 148 (P): CA 64.430 64.430 63.210 1.220 RESID 148 (P): CB 32.390 32.390 32.196 0.194 RESID 149 (E): N 118.410 118.410 115.631 2.779 RESID 149 (E): HA 4.200 4.200 4.073 0.127 RESID 149 (E): CA 59.100 59.100 58.267 0.833 RESID 149 (E): CB 29.750 29.750 28.450 1.300 RESID 149 (E): H 8.040 8.040 8.956 -0.916 RESID 150 (R): N 116.020 116.020 118.124 -2.104 RESID 150 (R): HA 4.290 4.290 4.554 -0.264 RESID 150 (R): CA 56.190 56.190 55.541 0.649 RESID 150 (R): CB 30.960 30.960 31.708 -0.748 RESID 150 (R): H 7.280 7.280 7.603 -0.323 RESID 151 (Q): N 114.990 114.990 116.151 -1.161 RESID 151 (Q): HA 3.590 3.590 4.002 -0.412 RESID 151 (Q): CA 57.040 57.040 56.481 0.559 RESID 151 (Q): CB 26.010 26.010 26.203 -0.193 RESID 151 (Q): H 7.890 7.890 8.208 -0.318 RESID 152 (E): N 113.990 113.990 119.367 -5.377 RESID 152 (E): HA 5.040 5.040 4.829 0.211 RESID 152 (E): CA 53.950 53.950 54.646 -0.696 RESID 152 (E): CB 35.060 35.060 33.999 1.061 RESID 152 (E): H 7.340 7.340 7.665 -0.325 RESID 153 (L): N 121.100 121.100 126.327 -5.227 RESID 153 (L): HA 4.830 4.830 4.839 -0.009 RESID 153 (L): CA 52.880 52.880 54.327 -1.447 RESID 153 (L): CB 45.660 45.660 45.576 0.084 RESID 153 (L): H 9.300 9.300 8.210 1.090 RESID 154 (K): N 121.320 121.320 125.934 -4.614 RESID 154 (K): HA 4.940 4.940 4.721 0.219 RESID 154 (K): CA 55.500 55.500 56.264 -0.764 RESID 154 (K): CB 34.010 34.010 33.243 0.767 RESID 154 (K): H 8.460 8.460 8.876 -0.416 RESID 155 (V): N 127.860 127.860 118.566 9.294 RESID 155 (V): HA 4.550 4.550 5.098 -0.548 RESID 155 (V): CA 59.870 59.870 58.851 1.019 RESID 155 (V): CB 34.630 34.630 35.617 -0.987 RESID 155 (V): H 9.180 9.180 8.131 1.049 RESID 156 (N): N 125.400 125.400 122.624 2.776 RESID 156 (N): HA 5.160 5.160 5.174 -0.014 RESID 156 (N): CA 51.840 51.840 52.465 -0.625 RESID 156 (N): CB 39.030 39.030 39.745 -0.715 RESID 156 (N): H 8.780 8.780 8.763 0.017 RESID 157 (V): N 124.660 124.660 124.449 0.211 RESID 157 (V): HA 4.550 4.550 4.269 0.281 RESID 157 (V): CA 60.210 60.210 59.995 0.215 RESID 157 (V): CB 34.310 34.310 34.116 0.194 RESID 157 (V): H 8.640 8.640 8.591 0.049 RESID 158 (T): N 122.050 122.050 124.528 -2.478 RESID 158 (T): HA 4.910 4.910 4.875 0.035 RESID 158 (T): CA 62.610 62.610 62.536 0.074 RESID 158 (T): CB 68.790 68.790 68.181 0.609 RESID 158 (T): H 8.940 8.940 8.669 0.271 RESID 159 (I): N 126.810 126.810 126.141 0.669 RESID 159 (I): HA 4.400 4.400 4.346 0.054 RESID 159 (I): CA 60.610 60.610 60.548 0.062 RESID 159 (I): CB 40.440 40.440 40.082 0.358 RESID 159 (I): H 8.650 8.650 8.117 0.533 RESID 160 (F): N 124.300 124.300 122.453 1.847 RESID 160 (F): HA 4.510 4.510 4.298 0.212 RESID 160 (F): CA 57.650 57.650 58.529 -0.879 RESID 160 (F): CB 37.160 37.160 36.651 0.508 RESID 160 (F): H 8.820 8.820 8.662 0.158 RESID 161 (G): N 103.930 103.930 105.362 -1.432 RESID 161 (G): CA 45.840 45.840 45.728 0.112 RESID 161 (G): H 8.770 8.770 8.752 0.018 RESID 162 (R): N 120.370 120.370 119.705 0.665 RESID 162 (R): HA 4.800 4.800 4.614 0.186 RESID 162 (R): CA 54.440 54.440 54.688 -0.248 RESID 162 (R): CB 33.230 33.230 32.991 0.239 RESID 162 (R): H 8.130 8.130 7.849 0.281 RESID 163 (E): N 124.060 124.060 122.983 1.077 RESID 163 (E): HA 4.630 4.630 4.634 -0.004 RESID 163 (E): CA 57.060 57.060 55.762 1.298 RESID 163 (E): CB 30.500 30.500 30.715 -0.215 RESID 163 (E): H 8.570 8.570 8.625 -0.055 RESID 164 (T): N 124.450 124.450 122.490 1.960 RESID 164 (T): HA 4.760 4.760 4.709 0.051 RESID 164 (T): CA 59.940 59.940 59.398 0.542 RESID 164 (T): CB 72.470 72.470 70.682 1.788 RESID 164 (T): H 9.240 9.240 8.279 0.961 RESID 165 (P): HA 4.990 4.990 4.770 0.220 RESID 165 (P): CA 61.870 61.870 62.482 -0.612 RESID 165 (P): CB 32.190 32.190 31.969 0.221 RESID 166 (V): N 123.880 123.880 117.740 6.140 RESID 166 (V): HA 3.980 3.980 4.458 -0.478 RESID 166 (V): CA 61.220 61.220 59.360 1.860 RESID 166 (V): CB 34.640 34.640 34.598 0.042 RESID 166 (V): H 9.080 9.080 8.818 0.262 RESID 167 (V): N 126.090 126.090 120.875 5.215 RESID 167 (V): HA 4.800 4.800 4.169 0.631 RESID 167 (V): CA 62.160 62.160 61.578 0.582 RESID 167 (V): CB 31.990 31.990 31.992 -0.002 RESID 167 (V): H 8.090 8.090 8.090 -0.000 RESID 168 (L): N 129.390 129.390 125.447 3.943 RESID 168 (L): HA 4.820 4.820 4.753 0.067 RESID 168 (L): CA 53.320 53.320 53.036 0.284 RESID 168 (L): CB 45.750 45.750 46.015 -0.265 RESID 168 (L): H 8.910 8.910 7.988 0.922 RESID 169 (H): N 122.080 122.080 119.063 3.017 RESID 169 (H): HA 4.960 4.960 4.616 0.344 RESID 169 (H): CA 57.680 57.680 56.906 0.774 RESID 169 (H): CB 32.810 32.810 30.229 2.581 RESID 169 (H): H 9.530 9.530 8.805 0.725 RESID 170 (V): N 120.580 120.580 124.661 -4.081 RESID 170 (V): HA 3.640 3.640 3.733 -0.093 RESID 170 (V): CA 65.250 65.250 65.499 -0.249 RESID 170 (V): CB 31.630 31.630 31.698 -0.068 RESID 170 (V): H 7.340 7.340 8.142 -0.802 RESID 171 (S): N 115.320 115.320 113.624 1.696 RESID 171 (S): HA 4.460 4.460 4.316 0.144 RESID 171 (S): CA 60.240 60.240 60.988 -0.748 RESID 171 (S): CB 64.180 64.180 62.740 1.440 RESID 171 (S): H 8.680 8.680 8.593 0.087 RESID 172 (E): N 119.030 119.030 119.345 -0.315 RESID 172 (E): HA 4.300 4.300 4.430 -0.130 RESID 172 (E): CA 57.180 57.180 56.514 0.666 RESID 172 (E): CB 31.500 31.500 30.945 0.555 RESID 172 (E): H 8.290 8.290 8.139 0.151 RESID 173 (V): N 108.830 108.830 113.309 -4.479 RESID 173 (V): HA 5.510 5.510 4.636 0.874 RESID 173 (V): CA 58.440 58.440 59.272 -0.832 RESID 173 (V): CB 36.250 36.250 35.350 0.900 RESID 173 (V): H 7.240 7.240 7.330 -0.090 RESID 174 (E): N 118.050 118.050 119.154 -1.104 RESID 174 (E): HA 4.810 4.810 4.689 0.121 RESID 174 (E): CA 54.810 54.810 53.912 0.898 RESID 174 (E): CB 34.430 34.430 33.747 0.683 RESID 174 (E): H 8.900 8.900 9.146 -0.246 RESID 175 (K): N 124.160 124.160 122.273 1.887 RESID 175 (K): HA 4.460 4.460 4.064 0.396 RESID 175 (K): CA 58.020 58.020 56.858 1.163 RESID 175 (K): CB 33.560 33.560 31.004 2.556 RESID 175 (K): H 8.960 8.960 8.600 0.360 RESID 176 (I): N 124.620 124.620 115.438 9.182 RESID 176 (I): HA 4.220 4.220 3.553 0.667 RESID 176 (I): CA 61.780 61.780 64.417 -2.637 RESID 176 (I): CB 39.030 39.030 37.020 2.010 RESID 176 (I): H 8.140 8.140 8.139 0.001 N HA C CA CB H RESID 5 (K): ----- -0.406 ----- 1.277 0.185 ----- RESID 6 (K): 1.279 -0.035 ----- 0.048 0.150 0.224 RESID 7 (W): 1.181 -0.061 ----- 0.794 0.280 -0.001 RESID 8 (Y): -0.817 -0.316 ----- 1.001 -0.359 -0.256 RESID 9 (I): -1.500 -0.868 ----- 0.888 -0.043 0.335 RESID 10 (V): 0.985 -0.573 ----- 0.349 0.468 0.508 RESID 11 (L): -1.587 -0.004 ----- -0.437 1.415 -0.421 RESID 12 (T): 2.065 -0.089 ----- -0.625 0.189 0.687 RESID 13 (M): -0.230 -0.440 ----- 1.056 -1.024 -0.412 RESID 14 (S): ----- 0.115 ----- -0.370 -0.667 ----- RESID 15 (G): 1.452 ----- ----- 0.229 ----- 0.560 RESID 16 (Y): 0.527 -0.101 ----- 1.355 -0.528 -0.418 RESID 17 (E): 0.949 -0.323 ----- 1.933 -0.076 1.669 RESID 18 (E): -1.722 -0.198 ----- 1.314 -0.706 0.278 RESID 19 (K): 0.445 0.075 ----- -0.894 -0.462 -0.367 RESID 20 (V): 0.034 -0.021 ----- 0.289 -0.408 -0.106 RESID 21 (K): 0.163 -0.045 ----- 0.706 1.373 -0.450 RESID 22 (E): -2.683 0.168 ----- -0.301 0.467 0.355 RESID 23 (N): -1.000 -0.000 ----- -0.321 0.506 -0.052 RESID 24 (I): 0.417 0.046 ----- 1.138 0.405 0.034 RESID 25 (E): -1.594 0.073 ----- 0.674 -0.148 0.381 RESID 26 (K): -0.110 0.117 ----- 0.183 -0.004 0.979 RESID 27 (K): 0.858 0.266 ----- -0.025 0.584 -0.257 RESID 28 (V): 5.309 -0.286 ----- 2.498 0.559 0.853 RESID 29 (E): -3.206 0.006 ----- -0.059 0.556 0.069 RESID 30 (A): -1.049 0.116 ----- 0.050 0.555 0.243 RESID 31 (T): -3.310 0.239 ----- 0.081 1.454 0.418 RESID 32 (G): ----- ----- ----- 1.131 ----- ----- RESID 33 (I): -2.655 0.163 ----- 0.746 1.035 -0.001 RESID 34 (K): 0.163 0.039 ----- -0.642 0.772 0.220 RESID 35 (N): ----- -0.154 ----- 0.178 -0.867 ----- RESID 36 (L): -2.794 -0.007 ----- -0.492 0.339 0.313 RESID 37 (V): -1.474 0.269 ----- -0.610 2.897 0.224 RESID 38 (G): 1.192 ----- ----- 0.540 ----- 0.345 RESID 39 (R): 6.321 -0.288 ----- 1.667 0.916 0.509 RESID 40 (I): -5.066 0.712 ----- 0.147 1.836 -0.594 RESID 41 (V): 3.233 -0.195 ----- 0.893 1.259 0.186 RESID 42 (I): 4.401 0.030 ----- 0.557 0.954 0.063 RESID 43 (P): ----- -0.001 ----- -0.564 -0.466 ----- RESID 44 (I): 8.006 0.659 ----- -1.073 2.395 1.134 RESID 45 (R): -4.825 0.320 ----- -1.489 1.159 -0.333 RESID 52 (S): ----- 0.023 ----- -0.597 0.224 ----- RESID 53 (E): 0.942 -0.021 ----- 0.315 -0.876 -0.137 RESID 54 (K): 5.265 0.284 ----- -0.113 1.179 -0.271 RESID 55 (L): 3.874 -0.001 ----- 0.679 1.606 -0.258 RESID 56 (F): 2.494 -0.144 ----- -0.213 -0.143 1.102 RESID 57 (P): ----- -0.275 ----- 1.222 -0.460 ----- RESID 58 (G): 3.505 ----- ----- -0.517 ----- 1.465 RESID 59 (Y): -2.226 0.110 ----- -3.160 -1.291 0.176 RESID 60 (V): 1.427 -0.044 ----- 2.046 -1.175 0.718 RESID 61 (F): 3.329 -0.443 ----- 1.717 -1.405 0.205 RESID 62 (V): 7.792 0.086 ----- 1.413 -0.283 0.019 RESID 63 (E): 6.946 -0.648 ----- -0.234 -1.280 0.658 RESID 64 (M): -0.446 -0.028 ----- 1.552 -1.288 0.927 RESID 65 (I): 3.362 -0.376 ----- 0.385 -0.904 -0.006 RESID 66 (M): 0.073 0.711 ----- -2.649 -3.462 -0.519 RESID 67 (N): 4.695 -0.026 ----- -1.695 -2.859 0.234 RESID 68 (D): ----- -0.211 ----- 0.461 -0.097 ----- RESID 69 (E): 0.051 0.263 ----- 1.263 -0.195 -0.439 RESID 70 (A): 1.102 -0.294 ----- 0.667 2.431 0.698 RESID 71 (Y): -0.178 -0.144 ----- 0.437 1.076 0.713 RESID 72 (N): -0.477 -0.093 ----- 0.492 0.916 0.509 RESID 73 (F): 5.518 -0.365 ----- 1.277 0.519 0.821 RESID 74 (V): -2.851 -0.201 ----- -1.052 0.599 -0.833 RESID 75 (R): -4.756 -0.359 ----- -0.401 -0.921 -0.127 RESID 76 (S): -2.379 -0.270 ----- 0.440 0.038 -0.666 RESID 77 (V): 3.990 -0.222 ----- 0.320 -0.857 -0.715 RESID 78 (P): ----- -0.315 ----- 0.814 0.093 ----- RESID 79 (Y): -4.390 -0.245 ----- 1.790 -0.573 -0.468 RESID 80 (V): 0.968 -0.495 ----- 2.598 -0.997 0.271 RESID 81 (M): -0.042 0.041 ----- 0.518 0.816 0.998 RESID 82 (G): 0.998 ----- ----- -0.345 ----- -0.066 RESID 83 (F): -0.339 0.540 ----- 1.358 0.669 0.527 RESID 84 (V): -0.131 0.053 ----- 2.698 1.293 0.350 RESID 85 (S): 4.281 0.382 ----- 1.759 2.300 0.190 RESID 86 (S): -2.398 0.664 ----- -1.268 0.585 -0.239 RESID 88 (G): ----- ----- ----- 1.032 ----- ----- RESID 89 (Q): -1.563 0.824 ----- -3.443 3.396 -0.546 RESID 90 (P): ----- 0.026 ----- 0.452 -0.772 ----- RESID 91 (V): 1.915 -0.571 ----- 2.847 1.627 0.197 RESID 92 (P): ----- 0.129 ----- -0.439 -0.298 ----- RESID 93 (V): 1.561 -0.105 ----- 0.415 0.312 0.257 RESID 94 (K): -0.293 ----- ----- 0.542 0.309 0.487 RESID 96 (R): ----- 0.099 ----- 0.251 0.270 ----- RESID 97 (E): -1.531 -0.111 ----- 0.952 -0.131 -1.082 RESID 98 (M): -5.357 0.537 ----- -2.797 -1.091 -0.505 RESID 99 (R): -0.454 -0.359 ----- 0.961 0.860 -1.132 RESID 100 (P): ----- -0.265 ----- 0.253 -0.530 ----- RESID 101 (I): -4.994 -0.570 ----- 0.045 -1.890 -1.267 RESID 102 (L): -2.472 0.014 ----- -0.982 0.374 -0.759 RESID 103 (R): -1.536 0.375 ----- 0.754 0.471 0.492 RESID 104 (L): 2.815 -0.004 ----- 1.118 0.056 1.096 RESID 105 (A): -1.131 0.089 ----- 0.900 0.995 0.073 RESID 106 (G): -1.780 ----- ----- -0.794 ----- 0.015 RESID 107 (L): 1.228 0.104 ----- 0.099 0.433 -0.145 RESID 108 (E): -0.280 -0.077 ----- 0.264 2.064 -0.345 RESID 109 (E): 1.052 ----- ----- ----- ----- -0.057 RESID 110 (Y): -3.796 -0.096 ----- -0.435 0.319 -0.333 RESID 111 (E): -0.029 0.166 ----- -1.172 1.256 -0.056 RESID 112 (E): 5.348 -0.033 ----- 0.241 -0.128 0.270 RESID 113 (K): 7.203 -0.091 ----- -0.563 -0.702 0.713 RESID 114 (K): -5.374 0.133 ----- -1.527 0.699 -1.032 RESID 115 (K): 5.546 -0.001 ----- 0.172 -1.331 0.744 RESID 116 (P): ----- 0.090 ----- 0.184 2.519 ----- RESID 117 (V): -1.093 0.534 ----- -2.414 0.040 0.484 RESID 118 (K): 2.810 -0.056 ----- 0.757 -0.416 0.950 RESID 119 (V): -4.488 0.352 ----- -1.682 0.945 -0.648 RESID 120 (E): 0.960 -0.303 ----- 0.563 -1.223 -0.152 RESID 121 (L): 3.649 0.083 ----- 0.570 0.533 -0.672 RESID 122 (G): ----- ----- ----- 0.473 ----- ----- RESID 123 (F): -7.334 0.391 ----- -0.649 1.815 -1.073 RESID 124 (K): -0.075 0.114 ----- -0.196 1.169 0.885 RESID 125 (V): 0.343 -0.418 ----- 2.039 0.213 -0.014 RESID 126 (G): 0.851 ----- ----- -0.370 ----- -0.389 RESID 127 (D): -0.842 0.210 ----- -0.071 0.755 0.266 RESID 128 (M): 0.818 0.444 ----- -1.293 -1.027 0.161 RESID 129 (V): -11.282 0.577 ----- -2.048 -0.456 -0.244 RESID 130 (K): -6.908 -0.216 ----- 0.120 -0.706 -0.118 RESID 131 (I): 3.426 0.291 ----- -0.108 -1.741 -0.139 RESID 132 (I): 3.670 0.120 ----- 0.086 -1.664 0.475 RESID 133 (S): -3.555 0.054 ----- -0.876 -0.611 -0.511 RESID 134 (G): -1.849 ----- ----- 0.022 ----- 0.504 RESID 135 (P): ----- -0.752 ----- 0.918 -0.311 ----- RESID 136 (F): -5.609 -0.717 ----- 0.939 -0.565 0.831 RESID 137 (E): -0.674 -0.640 ----- 0.131 0.509 -0.337 RESID 138 (D): 3.901 -1.334 ----- 2.681 1.062 0.830 RESID 139 (F): -0.240 -0.215 ----- 2.765 -2.351 0.859 RESID 140 (A): -6.959 0.977 ----- -1.335 1.792 -0.493 RESID 141 (G): -3.568 ----- ----- 1.463 ----- -0.098 RESID 142 (V): -2.121 0.241 ----- 0.163 0.321 -0.230 RESID 143 (I): -2.335 -0.266 ----- 0.832 0.832 0.089 RESID 144 (K): -0.277 0.198 ----- -1.217 -0.489 0.608 RESID 145 (E): -1.536 -0.039 ----- -0.226 0.686 -0.029 RESID 146 (I): -0.864 -0.089 ----- 1.101 1.202 -0.024 RESID 147 (D): -2.390 0.071 ----- -1.343 -1.722 0.052 RESID 148 (P): ----- -0.107 ----- 1.220 0.194 ----- RESID 149 (E): 2.779 0.127 ----- 0.833 1.300 -0.916 RESID 150 (R): -2.104 -0.264 ----- 0.649 -0.748 -0.323 RESID 151 (Q): -1.161 -0.412 ----- 0.559 -0.193 -0.318 RESID 152 (E): -5.377 0.211 ----- -0.696 1.061 -0.325 RESID 153 (L): -5.227 -0.009 ----- -1.447 0.084 1.090 RESID 154 (K): -4.614 0.219 ----- -0.764 0.767 -0.416 RESID 155 (V): 9.294 -0.548 ----- 1.019 -0.987 1.049 RESID 156 (N): 2.776 -0.014 ----- -0.625 -0.715 0.017 RESID 157 (V): 0.211 0.281 ----- 0.215 0.194 0.049 RESID 158 (T): -2.478 0.035 ----- 0.074 0.609 0.271 RESID 159 (I): 0.669 0.054 ----- 0.062 0.358 0.533 RESID 160 (F): 1.847 0.212 ----- -0.879 0.508 0.158 RESID 161 (G): -1.432 ----- ----- 0.112 ----- 0.018 RESID 162 (R): 0.665 0.186 ----- -0.248 0.239 0.281 RESID 163 (E): 1.077 -0.004 ----- 1.298 -0.215 -0.055 RESID 164 (T): 1.960 0.051 ----- 0.542 1.788 0.961 RESID 165 (P): ----- 0.220 ----- -0.612 0.221 ----- RESID 166 (V): 6.140 -0.478 ----- 1.860 0.042 0.262 RESID 167 (V): 5.215 0.631 ----- 0.582 -0.002 -0.000 RESID 168 (L): 3.943 0.067 ----- 0.284 -0.265 0.922 RESID 169 (H): 3.017 0.344 ----- 0.774 2.581 0.725 RESID 170 (V): -4.081 -0.093 ----- -0.249 -0.068 -0.802 RESID 171 (S): 1.696 0.144 ----- -0.748 1.440 0.087 RESID 172 (E): -0.315 -0.130 ----- 0.666 0.555 0.151 RESID 173 (V): -4.479 0.874 ----- -0.832 0.900 -0.090 RESID 174 (E): -1.104 0.121 ----- 0.898 0.683 -0.246 RESID 175 (K): 1.887 0.396 ----- 1.163 2.556 0.360 RESID 176 (I): 9.182 0.667 ----- -2.637 2.010 0.001 DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 145 Average Difference: -0.109 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 174 Average Difference: -0.014 +/- 0.371 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: 1.144 ppm Count: 164 Average Difference: -0.186 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 152 Average Difference: -0.232 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 145 Average Difference: -0.104 +/- 0.553 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.225 0.075 RESID 2 (A): CA 52.580 52.580 54.181 -1.601 RESID 2 (A): CB 19.520 19.520 18.383 1.137 RESID 5 (K): HA 4.020 4.020 4.412 -0.392 RESID 5 (K): CA 57.010 57.010 55.757 1.253 RESID 5 (K): CB 34.070 34.070 33.781 0.289 RESID 6 (K): N 121.780 121.780 121.041 0.739 RESID 6 (K): HA 4.610 4.610 4.602 0.008 RESID 6 (K): CA 54.380 54.380 54.277 0.103 RESID 6 (K): CB 36.280 36.280 36.465 -0.185 RESID 6 (K): H 8.200 8.200 7.986 0.214 RESID 7 (W): N 119.830 119.830 118.369 1.461 RESID 7 (W): HA 5.050 5.050 5.001 0.049 RESID 7 (W): CA 57.360 57.360 56.355 1.005 RESID 7 (W): CB 31.110 31.110 30.901 0.209 RESID 7 (W): H 8.560 8.560 8.375 0.185 RESID 8 (Y): N 119.950 119.950 120.641 -0.691 RESID 8 (Y): HA 4.730 4.730 5.010 -0.280 RESID 8 (Y): CA 57.200 57.200 56.277 0.923 RESID 8 (Y): CB 42.050 42.050 42.321 -0.271 RESID 8 (Y): H 9.240 9.240 9.254 -0.014 RESID 9 (I): N 119.610 119.610 121.234 -1.624 RESID 9 (I): HA 4.100 4.100 5.122 -1.022 RESID 9 (I): CA 61.320 61.320 60.643 0.677 RESID 9 (I): CB 38.620 38.620 38.705 -0.085 RESID 9 (I): H 9.270 9.270 9.032 0.238 RESID 10 (V): N 128.380 128.380 125.882 2.498 RESID 10 (V): HA 3.800 3.800 4.290 -0.490 RESID 10 (V): CA 61.420 61.420 61.550 -0.131 RESID 10 (V): CB 32.900 32.900 33.975 -1.075 RESID 10 (V): H 9.000 9.000 8.183 0.817 RESID 11 (L): N 125.330 125.330 126.108 -0.778 RESID 11 (L): HA 5.080 5.080 5.323 -0.243 RESID 11 (L): CA 53.040 53.040 53.170 -0.130 RESID 11 (L): CB 44.240 44.240 42.561 1.679 RESID 11 (L): H 8.190 8.190 9.177 -0.987 RESID 12 (T): N 116.620 116.620 112.001 4.619 RESID 12 (T): HA 4.750 4.750 4.860 -0.110 RESID 12 (T): CA 59.740 59.740 59.939 -0.199 RESID 12 (T): CB 70.740 70.740 71.456 -0.716 RESID 12 (T): H 9.150 9.150 8.864 0.286 RESID 13 (M): N 120.640 120.640 120.800 -0.160 RESID 13 (M): HA 4.380 4.380 4.819 -0.439 RESID 13 (M): CA 55.650 55.650 54.970 0.680 RESID 13 (M): CB 33.480 33.480 34.399 -0.919 RESID 13 (M): H 8.280 8.280 8.855 -0.575 RESID 14 (S): HA 4.240 4.240 4.271 -0.031 RESID 14 (S): CA 60.050 60.050 60.636 -0.586 RESID 14 (S): CB 62.840 62.840 63.099 -0.259 RESID 15 (G): N 116.580 116.580 113.658 2.922 RESID 15 (G): CA 45.310 45.310 45.227 0.083 RESID 15 (G): H 9.150 9.150 8.669 0.481 RESID 16 (Y): N 119.700 119.700 120.087 -0.387 RESID 16 (Y): HA 4.450 4.450 4.449 0.001 RESID 16 (Y): CA 58.600 58.600 59.404 -0.804 RESID 16 (Y): CB 38.030 38.030 38.833 -0.803 RESID 16 (Y): H 8.000 8.000 8.727 -0.727 RESID 17 (E): N 123.180 123.180 121.656 1.524 RESID 17 (E): HA 3.600 3.600 3.843 -0.243 RESID 17 (E): CA 62.540 62.540 60.872 1.668 RESID 17 (E): CB 28.630 28.630 28.608 0.022 RESID 17 (E): H 10.430 10.430 8.561 1.869 RESID 18 (E): N 116.360 116.360 117.832 -1.472 RESID 18 (E): HA 3.810 3.810 4.038 -0.228 RESID 18 (E): CA 60.820 60.820 59.327 1.493 RESID 18 (E): CB 28.410 28.410 29.049 -0.639 RESID 18 (E): H 9.090 9.090 8.872 0.218 RESID 19 (K): N 119.760 119.760 119.694 0.066 RESID 19 (K): HA 4.170 4.170 4.048 0.122 RESID 19 (K): CA 58.390 58.390 59.248 -0.858 RESID 19 (K): CB 31.870 31.870 32.376 -0.506 RESID 19 (K): H 7.460 7.460 7.923 -0.463 RESID 20 (V): N 121.290 121.290 120.798 0.492 RESID 20 (V): HA 3.680 3.680 3.857 -0.177 RESID 20 (V): CA 68.080 68.080 66.848 1.232 RESID 20 (V): CB 31.380 31.380 31.228 0.152 RESID 20 (V): H 8.310 8.310 8.506 -0.196 RESID 21 (K): N 119.620 119.620 120.588 -0.968 RESID 21 (K): HA 3.860 3.860 3.870 -0.010 RESID 21 (K): CA 60.830 60.830 60.544 0.286 RESID 21 (K): CB 33.590 33.590 32.338 1.252 RESID 21 (K): H 7.860 7.860 8.363 -0.503 RESID 22 (E): N 116.940 116.940 118.871 -1.931 RESID 22 (E): HA 4.200 4.200 4.018 0.182 RESID 22 (E): CA 59.100 59.100 59.463 -0.363 RESID 22 (E): CB 30.000 30.000 29.512 0.488 RESID 22 (E): H 8.160 8.160 7.767 0.393 RESID 23 (N): N 117.540 117.540 118.608 -1.068 RESID 23 (N): HA 4.530 4.530 4.557 -0.027 RESID 23 (N): CA 56.150 56.150 56.464 -0.313 RESID 23 (N): CB 39.050 39.050 38.943 0.107 RESID 23 (N): H 8.540 8.540 8.269 0.271 RESID 24 (I): N 121.520 121.520 121.282 0.238 RESID 24 (I): HA 3.660 3.660 3.630 0.030 RESID 24 (I): CA 67.060 67.060 65.553 1.507 RESID 24 (I): CB 38.130 38.130 37.767 0.363 RESID 24 (I): H 8.800 8.800 8.574 0.226 RESID 25 (E): N 118.660 118.660 119.594 -0.934 RESID 25 (E): HA 3.890 3.890 3.907 -0.017 RESID 25 (E): CA 60.510 60.510 59.376 1.134 RESID 25 (E): CB 29.360 29.360 29.024 0.336 RESID 25 (E): H 8.290 8.290 7.934 0.356 RESID 26 (K): N 118.220 118.220 118.264 -0.044 RESID 26 (K): HA 4.200 4.200 4.236 -0.036 RESID 26 (K): CA 59.100 59.100 58.442 0.658 RESID 26 (K): CB 32.570 32.570 32.611 -0.041 RESID 26 (K): H 8.650 8.650 7.732 0.918 RESID 27 (K): N 121.810 121.810 121.118 0.692 RESID 27 (K): HA 4.260 4.260 4.051 0.209 RESID 27 (K): CA 59.520 59.520 58.881 0.639 RESID 27 (K): CB 32.950 32.950 31.985 0.965 RESID 27 (K): H 8.000 8.000 8.299 -0.299 RESID 28 (V): N 122.370 122.370 117.878 4.492 RESID 28 (V): HA 3.660 3.660 3.904 -0.244 RESID 28 (V): CA 67.060 67.060 64.886 2.174 RESID 28 (V): CB 31.940 31.940 31.732 0.208 RESID 28 (V): H 8.710 8.710 8.040 0.670 RESID 29 (E): N 118.960 118.960 121.664 -2.704 RESID 29 (E): HA 4.050 4.050 3.997 0.053 RESID 29 (E): CA 59.150 59.150 59.444 -0.294 RESID 29 (E): CB 29.850 29.850 29.645 0.205 RESID 29 (E): H 7.640 7.640 7.485 0.155 RESID 30 (A): N 119.820 119.820 120.661 -0.841 RESID 30 (A): HA 4.260 4.260 4.131 0.129 RESID 30 (A): CA 54.570 54.570 54.519 0.051 RESID 30 (A): CB 19.290 19.290 18.914 0.376 RESID 30 (A): H 8.250 8.250 8.021 0.229 RESID 31 (T): N 106.190 106.190 107.528 -1.338 RESID 31 (T): HA 4.400 4.400 4.207 0.193 RESID 31 (T): CA 62.780 62.780 62.242 0.538 RESID 31 (T): CB 71.500 71.500 70.196 1.304 RESID 31 (T): H 7.970 7.970 7.440 0.530 RESID 32 (G): CA 46.330 46.330 45.856 0.474 RESID 33 (I): N 119.090 119.090 121.647 -2.557 RESID 33 (I): HA 4.230 4.230 3.857 0.373 RESID 33 (I): CA 61.220 61.220 61.417 -0.197 RESID 33 (I): CB 37.120 37.120 36.034 1.086 RESID 33 (I): H 7.490 7.490 7.523 -0.033 RESID 34 (K): N 123.550 123.550 124.927 -1.377 RESID 34 (K): HA 4.270 4.270 4.292 -0.022 RESID 34 (K): CA 57.300 57.300 56.871 0.429 RESID 34 (K): CB 33.170 33.170 32.414 0.756 RESID 34 (K): H 7.880 7.880 7.929 -0.049 RESID 35 (N): HA 4.540 4.540 4.761 -0.221 RESID 35 (N): CA 54.190 54.190 53.249 0.941 RESID 35 (N): CB 37.990 37.990 37.690 0.300 RESID 36 (L): N 117.980 117.980 120.450 -2.470 RESID 36 (L): HA 4.370 4.370 4.519 -0.149 RESID 36 (L): CA 56.410 56.410 55.989 0.421 RESID 36 (L): CB 43.880 43.880 44.016 -0.136 RESID 36 (L): H 7.640 7.640 7.410 0.230 RESID 37 (V): N 116.140 116.140 117.892 -1.752 RESID 37 (V): HA 4.310 4.310 3.962 0.348 RESID 37 (V): CA 61.400 61.400 62.608 -1.208 RESID 37 (V): CB 34.360 34.360 32.332 2.028 RESID 37 (V): H 7.430 7.430 7.390 0.040 RESID 38 (G): N 116.760 116.760 114.969 1.791 RESID 38 (G): CA 44.770 44.770 44.296 0.474 RESID 38 (G): H 9.100 9.100 8.993 0.107 RESID 39 (R): N 126.690 126.690 120.291 6.399 RESID 39 (R): HA 4.220 4.220 4.541 -0.321 RESID 39 (R): CA 57.320 57.320 55.801 1.519 RESID 39 (R): CB 32.400 32.400 32.173 0.227 RESID 39 (R): H 8.600 8.600 8.285 0.315 RESID 40 (I): N 117.670 117.670 122.382 -4.712 RESID 40 (I): HA 5.310 5.310 4.676 0.634 RESID 40 (I): CA 60.750 60.750 60.701 0.049 RESID 40 (I): CB 41.290 41.290 39.929 1.361 RESID 40 (I): H 7.920 7.920 8.513 -0.593 RESID 41 (V): N 125.420 125.420 124.588 0.832 RESID 41 (V): HA 4.640 4.640 4.617 0.023 RESID 41 (V): CA 61.130 61.130 59.661 1.469 RESID 41 (V): CB 36.670 36.670 35.585 1.085 RESID 41 (V): H 9.720 9.720 9.276 0.444 RESID 42 (I): N 125.680 125.680 119.428 6.252 RESID 42 (I): HA 4.820 4.820 4.413 0.407 RESID 42 (I): CA 58.340 58.340 58.434 -0.094 RESID 42 (I): CB 40.300 40.300 40.850 -0.550 RESID 42 (I): H 8.610 8.610 8.386 0.224 RESID 43 (P): HA 4.600 4.600 4.602 -0.002 RESID 43 (P): CA 63.130 63.130 65.015 -1.885 RESID 43 (P): CB 31.770 31.770 31.778 -0.008 RESID 44 (I): N 123.410 123.410 113.653 9.757 RESID 44 (I): HA 4.750 4.750 4.210 0.539 RESID 44 (I): CA 59.740 59.740 61.870 -2.130 RESID 44 (I): CB 41.360 41.360 37.181 4.179 RESID 44 (I): H 8.530 8.530 7.592 0.938 RESID 45 (R): N 122.390 122.390 119.563 2.827 RESID 45 (R): HA 4.380 4.380 4.024 0.356 RESID 45 (R): CA 56.360 56.360 58.270 -1.911 RESID 45 (R): CB 31.700 31.700 30.072 1.628 RESID 45 (R): H 8.440 8.440 7.866 0.574 RESID 52 (S): HA 4.510 4.510 4.493 0.017 RESID 52 (S): CA 58.340 58.340 57.414 0.926 RESID 52 (S): CB 64.070 64.070 65.668 -1.598 RESID 53 (E): N 122.640 122.640 121.357 1.283 RESID 53 (E): HA 4.430 4.430 4.672 -0.242 RESID 53 (E): CA 55.810 55.810 55.418 0.392 RESID 53 (E): CB 31.680 31.680 31.693 -0.013 RESID 53 (E): H 8.200 8.200 8.300 -0.100 RESID 54 (K): N 123.670 123.670 120.466 3.204 RESID 54 (K): HA 4.390 4.390 3.883 0.507 RESID 54 (K): CA 56.710 56.710 56.892 -0.183 RESID 54 (K): CB 32.040 32.040 31.268 0.772 RESID 54 (K): H 8.480 8.480 8.669 -0.189 RESID 55 (L): N 124.190 124.190 121.553 2.637 RESID 55 (L): HA 3.850 3.850 3.816 0.034 RESID 55 (L): CA 57.230 57.230 56.336 0.894 RESID 55 (L): CB 43.730 43.730 42.626 1.104 RESID 55 (L): H 7.450 7.450 8.009 -0.559 RESID 56 (F): N 115.250 115.250 113.950 1.300 RESID 56 (F): HA 4.760 4.760 4.822 -0.062 RESID 56 (F): CA 53.950 53.950 54.050 -0.100 RESID 56 (F): CB 39.520 39.520 40.072 -0.552 RESID 56 (F): H 8.940 8.940 7.848 1.092 RESID 57 (P): HA 4.230 4.230 4.375 -0.145 RESID 57 (P): CA 64.460 64.460 63.360 1.100 RESID 57 (P): CB 31.570 31.570 31.997 -0.427 RESID 58 (G): N 114.370 114.370 110.745 3.625 RESID 58 (G): CA 45.470 45.470 46.146 -0.676 RESID 58 (G): H 10.660 10.660 8.495 2.165 RESID 59 (Y): N 118.230 118.230 121.745 -3.515 RESID 59 (Y): HA 5.220 5.220 4.989 0.231 RESID 59 (Y): CA 54.540 54.540 57.416 -2.876 RESID 59 (Y): CB 39.190 39.190 39.679 -0.489 RESID 59 (Y): H 7.760 7.760 7.522 0.238 RESID 60 (V): N 120.900 120.900 119.839 1.061 RESID 60 (V): HA 4.180 4.180 3.994 0.186 RESID 60 (V): CA 62.380 62.380 60.040 2.340 RESID 60 (V): CB 34.570 34.570 35.940 -1.370 RESID 60 (V): H 8.790 8.790 8.138 0.652 RESID 61 (F): N 127.100 127.100 124.120 2.980 RESID 61 (F): HA 5.090 5.090 5.728 -0.638 RESID 61 (F): CA 58.240 58.240 54.572 3.668 RESID 61 (F): CB 39.400 39.400 40.344 -0.944 RESID 61 (F): H 8.490 8.490 8.003 0.487 RESID 62 (V): N 123.500 123.500 121.985 1.515 RESID 62 (V): HA 4.950 4.950 4.527 0.423 RESID 62 (V): CA 61.300 61.300 60.833 0.467 RESID 62 (V): CB 35.450 35.450 35.967 -0.517 RESID 62 (V): H 9.430 9.430 9.186 0.244 RESID 63 (E): N 132.530 132.530 126.639 5.891 RESID 63 (E): HA 4.390 4.390 5.053 -0.662 RESID 63 (E): CA 53.970 53.970 54.290 -0.320 RESID 63 (E): CB 29.750 29.750 30.489 -0.739 RESID 63 (E): H 8.410 8.410 8.565 -0.155 RESID 64 (M): N 121.990 121.990 122.260 -0.270 RESID 64 (M): HA 5.200 5.200 5.141 0.059 RESID 64 (M): CA 55.670 55.670 54.242 1.428 RESID 64 (M): CB 36.650 36.650 37.642 -0.992 RESID 64 (M): H 9.690 9.690 8.521 1.169 RESID 65 (I): N 121.320 121.320 116.425 4.895 RESID 65 (I): HA 4.200 4.200 4.636 -0.436 RESID 65 (I): CA 60.660 60.660 60.177 0.483 RESID 65 (I): CB 38.520 38.520 39.677 -1.157 RESID 65 (I): H 8.040 8.040 8.184 -0.144 RESID 66 (M): N 123.000 123.000 126.962 -3.962 RESID 66 (M): HA 4.800 4.800 4.331 0.469 RESID 66 (M): CA 52.940 52.940 56.231 -3.291 RESID 66 (M): CB 29.770 29.770 33.393 -3.623 RESID 66 (M): H 7.980 7.980 8.552 -0.572 RESID 67 (N): N 123.240 123.240 121.763 1.477 RESID 67 (N): HA 4.590 4.590 4.781 -0.191 RESID 67 (N): CA 51.180 51.180 53.275 -2.095 RESID 67 (N): CB 38.750 38.750 40.712 -1.962 RESID 67 (N): H 7.450 7.450 8.208 -0.758 RESID 68 (D): HA 4.320 4.320 4.440 -0.120 RESID 68 (D): CA 58.170 58.170 57.445 0.725 RESID 68 (D): CB 40.670 40.670 40.772 -0.102 RESID 69 (E): N 119.550 119.550 119.972 -0.422 RESID 69 (E): HA 4.050 4.050 4.035 0.015 RESID 69 (E): CA 59.840 59.840 59.162 0.678 RESID 69 (E): CB 29.210 29.210 29.449 -0.239 RESID 69 (E): H 8.100 8.100 8.601 -0.501 RESID 70 (A): N 123.570 123.570 122.782 0.788 RESID 70 (A): HA 3.960 3.960 4.271 -0.311 RESID 70 (A): CA 55.460 55.460 54.800 0.660 RESID 70 (A): CB 20.210 20.210 17.990 2.220 RESID 70 (A): H 8.670 8.670 7.843 0.827 RESID 71 (Y): N 117.620 117.620 119.920 -2.300 RESID 71 (Y): HA 3.860 3.860 3.908 -0.048 RESID 71 (Y): CA 61.760 61.760 61.869 -0.109 RESID 71 (Y): CB 38.710 38.710 38.402 0.308 RESID 71 (Y): H 8.520 8.520 8.459 0.061 RESID 72 (N): N 116.000 116.000 117.055 -1.055 RESID 72 (N): HA 4.240 4.240 4.127 0.113 RESID 72 (N): CA 56.370 56.370 55.640 0.730 RESID 72 (N): CB 38.560 38.560 37.579 0.981 RESID 72 (N): H 8.200 8.200 7.899 0.301 RESID 73 (F): N 121.670 121.670 118.358 3.312 RESID 73 (F): HA 4.100 4.100 4.312 -0.212 RESID 73 (F): CA 61.320 61.320 61.023 0.297 RESID 73 (F): CB 39.470 39.470 39.092 0.378 RESID 73 (F): H 8.200 8.200 7.506 0.694 RESID 74 (V): N 117.970 117.970 118.677 -0.707 RESID 74 (V): HA 3.530 3.530 3.659 -0.129 RESID 74 (V): CA 66.510 66.510 66.497 0.013 RESID 74 (V): CB 32.350 32.350 32.185 0.164 RESID 74 (V): H 7.980 7.980 8.603 -0.623 RESID 75 (R): N 115.600 115.600 118.781 -3.181 RESID 75 (R): HA 3.780 3.780 4.010 -0.230 RESID 75 (R): CA 57.780 57.780 57.658 0.122 RESID 75 (R): CB 29.070 29.070 29.404 -0.334 RESID 75 (R): H 8.360 8.360 7.662 0.698 RESID 76 (S): N 109.450 109.450 112.119 -2.669 RESID 76 (S): HA 4.290 4.290 4.453 -0.163 RESID 76 (S): CA 58.560 58.560 58.480 0.080 RESID 76 (S): CB 63.860 63.860 63.669 0.191 RESID 76 (S): H 7.160 7.160 7.970 -0.810 RESID 77 (V): N 127.930 127.930 123.896 4.034 RESID 77 (V): HA 3.980 3.980 4.146 -0.166 RESID 77 (V): CA 61.160 61.160 59.540 1.620 RESID 77 (V): CB 32.100 32.100 32.745 -0.645 RESID 77 (V): H 7.350 7.350 7.625 -0.275 RESID 78 (P): HA 3.940 3.940 4.201 -0.261 RESID 78 (P): CA 64.500 64.500 63.401 1.099 RESID 78 (P): CB 31.420 31.420 31.470 -0.049 RESID 79 (Y): N 110.660 110.660 114.653 -3.993 RESID 79 (Y): HA 3.810 3.810 4.100 -0.290 RESID 79 (Y): CA 60.350 60.350 58.341 2.009 RESID 79 (Y): CB 35.570 35.570 36.161 -0.591 RESID 79 (Y): H 7.820 7.820 8.206 -0.386 RESID 80 (V): N 121.530 121.530 120.040 1.490 RESID 80 (V): HA 3.800 3.800 4.024 -0.224 RESID 80 (V): CA 64.720 64.720 62.604 2.116 RESID 80 (V): CB 31.480 31.480 32.242 -0.762 RESID 80 (V): H 7.700 7.700 7.368 0.332 RESID 81 (M): N 126.560 126.560 126.751 -0.191 RESID 81 (M): HA 4.550 4.550 4.438 0.112 RESID 81 (M): CA 55.450 55.450 57.044 -1.594 RESID 81 (M): CB 33.710 33.710 33.740 -0.030 RESID 81 (M): H 9.140 9.140 8.264 0.876 RESID 82 (G): N 104.840 104.840 104.343 0.497 RESID 82 (G): CA 44.300 44.300 44.938 -0.638 RESID 82 (G): H 7.170 7.170 7.552 -0.382 RESID 83 (F): N 117.510 117.510 117.018 0.492 RESID 83 (F): HA 5.530 5.530 5.142 0.388 RESID 83 (F): CA 56.240 56.240 55.391 0.849 RESID 83 (F): CB 43.050 43.050 41.721 1.329 RESID 83 (F): H 8.540 8.540 7.411 1.129 RESID 84 (V): N 124.460 124.460 123.588 0.872 RESID 84 (V): HA 3.990 3.990 4.160 -0.170 RESID 84 (V): CA 66.380 66.380 61.724 4.657 RESID 84 (V): CB 31.200 31.200 31.597 -0.397 RESID 84 (V): H 8.670 8.670 7.983 0.687 RESID 85 (S): N 125.090 125.090 121.926 3.164 RESID 85 (S): HA 5.290 5.290 4.835 0.455 RESID 85 (S): CA 58.750 58.750 57.640 1.110 RESID 85 (S): CB 67.990 67.990 64.915 3.075 RESID 85 (S): H 8.610 8.610 8.085 0.525 RESID 86 (S): N 115.890 115.890 117.549 -1.659 RESID 86 (S): HA 5.290 5.290 4.558 0.732 RESID 86 (S): CA 57.760 57.760 59.009 -1.249 RESID 86 (S): CB 64.280 64.280 63.652 0.628 RESID 86 (S): H 8.580 8.580 8.841 -0.261 RESID 88 (G): CA 44.930 44.930 44.512 0.418 RESID 89 (Q): N 118.410 118.410 120.624 -2.214 RESID 89 (Q): HA 4.860 4.860 3.882 0.978 RESID 89 (Q): CA 52.360 52.360 56.325 -3.965 RESID 89 (Q): CB 30.650 30.650 28.729 1.921 RESID 89 (Q): H 7.470 7.470 8.036 -0.566 RESID 90 (P): HA 4.520 4.520 4.614 -0.094 RESID 90 (P): CA 62.940 62.940 62.851 0.089 RESID 90 (P): CB 31.710 31.710 32.463 -0.753 RESID 91 (V): N 120.070 120.070 117.696 2.374 RESID 91 (V): HA 4.200 4.200 4.591 -0.391 RESID 91 (V): CA 62.090 62.090 59.612 2.478 RESID 91 (V): CB 33.740 33.740 31.564 2.176 RESID 91 (V): H 8.110 8.110 8.108 0.002 RESID 92 (P): HA 4.420 4.420 4.325 0.095 RESID 92 (P): CA 61.770 61.770 62.363 -0.593 RESID 92 (P): CB 31.850 31.850 32.346 -0.496 RESID 93 (V): N 123.550 123.550 121.777 1.773 RESID 93 (V): HA 3.930 3.930 3.936 -0.006 RESID 93 (V): CA 62.560 62.560 62.233 0.327 RESID 93 (V): CB 32.400 32.400 32.861 -0.461 RESID 93 (V): H 8.790 8.790 8.342 0.448 RESID 94 (K): N 127.710 127.710 128.254 -0.544 RESID 94 (K): CA 57.100 57.100 56.661 0.439 RESID 94 (K): CB 33.260 33.260 33.252 0.008 RESID 94 (K): H 8.970 8.970 8.438 0.532 RESID 96 (R): HA 4.090 4.090 4.097 -0.007 RESID 96 (R): CA 58.850 58.850 58.173 0.677 RESID 96 (R): CB 30.120 30.120 29.780 0.340 RESID 97 (E): N 115.180 115.180 118.417 -3.237 RESID 97 (E): HA 4.160 4.160 4.210 -0.050 RESID 97 (E): CA 58.800 58.800 58.489 0.311 RESID 97 (E): CB 30.040 30.040 30.269 -0.229 RESID 97 (E): H 7.040 7.040 8.143 -1.103 RESID 98 (M): N 112.910 112.910 118.540 -5.630 RESID 98 (M): HA 4.650 4.650 4.151 0.499 RESID 98 (M): CA 53.180 53.180 58.457 -5.277 RESID 98 (M): CB 30.440 30.440 32.259 -1.819 RESID 98 (M): H 7.410 7.410 8.050 -0.640 RESID 99 (R): N 120.580 120.580 121.502 -0.922 RESID 99 (R): HA 3.930 3.930 3.956 -0.026 RESID 99 (R): CA 62.380 62.380 61.377 1.003 RESID 99 (R): CB 28.580 28.580 27.853 0.727 RESID 99 (R): H 7.330 7.330 7.915 -0.585 RESID 100 (P): HA 3.870 3.870 4.475 -0.605 RESID 100 (P): CA 65.550 65.550 65.419 0.131 RESID 100 (P): CB 30.480 30.480 31.695 -1.216 RESID 101 (I): N 114.020 114.020 119.195 -5.175 RESID 101 (I): HA 3.250 3.250 4.041 -0.791 RESID 101 (I): CA 62.640 62.640 63.111 -0.471 RESID 101 (I): CB 34.990 34.990 37.116 -2.126 RESID 101 (I): H 6.300 6.300 7.578 -1.278 RESID 102 (L): N 117.890 117.890 120.815 -2.925 RESID 102 (L): HA 3.720 3.720 3.861 -0.141 RESID 102 (L): CA 57.900 57.900 57.965 -0.065 RESID 102 (L): CB 41.350 41.350 40.263 1.087 RESID 102 (L): H 8.050 8.050 8.824 -0.774 RESID 103 (R): N 118.240 118.240 118.799 -0.559 RESID 103 (R): HA 4.420 4.420 3.952 0.468 RESID 103 (R): CA 60.080 60.080 59.435 0.645 RESID 103 (R): CB 30.460 30.460 29.751 0.709 RESID 103 (R): H 8.330 8.330 7.880 0.450 RESID 104 (L): N 121.960 121.960 120.098 1.862 RESID 104 (L): HA 4.100 4.100 4.119 -0.019 RESID 104 (L): CA 58.130 58.130 57.553 0.577 RESID 104 (L): CB 42.470 42.470 42.412 0.058 RESID 104 (L): H 8.550 8.550 7.409 1.141 RESID 105 (A): N 117.500 117.500 117.901 -0.401 RESID 105 (A): HA 4.480 4.480 4.397 0.083 RESID 105 (A): CA 52.210 52.210 51.109 1.101 RESID 105 (A): CB 20.010 20.010 18.264 1.746 RESID 105 (A): H 7.810 7.810 8.046 -0.236 RESID 106 (G): N 105.720 105.720 107.472 -1.752 RESID 106 (G): CA 45.840 45.840 46.629 -0.789 RESID 106 (G): H 7.610 7.610 7.593 0.017 RESID 107 (L): N 118.210 118.210 117.316 0.894 RESID 107 (L): HA 4.420 4.420 4.216 0.204 RESID 107 (L): CA 55.310 55.310 55.717 -0.407 RESID 107 (L): CB 43.160 43.160 42.501 0.659 RESID 107 (L): H 8.140 8.140 8.460 -0.320 RESID 108 (E): N 118.980 118.980 118.268 0.712 RESID 108 (E): HA 4.370 4.370 4.443 -0.073 RESID 108 (E): CA 55.640 55.640 55.255 0.385 RESID 108 (E): CB 33.760 33.760 32.072 1.688 RESID 108 (E): H 7.000 7.000 7.486 -0.486 RESID 109 (E): N 126.820 126.820 124.676 2.144 RESID 109 (E): H 8.650 8.650 8.682 -0.032 RESID 110 (Y): N 117.680 117.680 123.744 -6.064 RESID 110 (Y): HA 4.830 4.830 4.845 -0.015 RESID 110 (Y): CA 56.080 56.080 56.432 -0.352 RESID 110 (Y): CB 39.420 39.420 39.451 -0.031 RESID 110 (Y): H 7.920 7.920 8.009 -0.089 RESID 111 (E): N 120.850 120.850 121.658 -0.808 RESID 111 (E): HA 4.430 4.430 4.232 0.198 RESID 111 (E): CA 54.840 54.840 56.355 -1.515 RESID 111 (E): CB 31.770 31.770 30.389 1.381 RESID 111 (E): H 8.500 8.500 8.713 -0.213 RESID 112 (E): N 125.130 125.130 118.636 6.494 RESID 112 (E): HA 4.330 4.330 4.381 -0.051 RESID 112 (E): CA 57.150 57.150 57.554 -0.404 RESID 112 (E): CB 30.920 30.920 30.520 0.400 RESID 112 (E): H 8.660 8.660 8.637 0.023 RESID 113 (K): N 125.310 125.310 113.767 11.543 RESID 113 (K): HA 4.540 4.540 4.487 0.053 RESID 113 (K): CA 55.470 55.470 55.836 -0.366 RESID 113 (K): CB 33.290 33.290 33.066 0.224 RESID 113 (K): H 8.600 8.600 7.732 0.868 RESID 114 (K): N 120.070 120.070 120.071 -0.001 RESID 114 (K): HA 4.290 4.290 4.309 -0.019 RESID 114 (K): CA 56.700 56.700 57.792 -1.092 RESID 114 (K): CB 33.650 33.650 33.034 0.616 RESID 114 (K): H 7.670 7.670 8.467 -0.797 RESID 115 (K): N 123.550 123.550 115.305 8.245 RESID 115 (K): HA 4.700 4.700 4.469 0.231 RESID 115 (K): CA 53.880 53.880 55.751 -1.871 RESID 115 (K): CB 33.340 33.340 34.083 -0.743 RESID 115 (K): H 8.650 8.650 7.781 0.869 RESID 116 (P): HA 4.620 4.620 4.442 0.178 RESID 116 (P): CA 63.190 63.190 63.394 -0.204 RESID 116 (P): CB 33.720 33.720 30.390 3.330 RESID 117 (V): N 123.520 123.520 119.584 3.936 RESID 117 (V): HA 4.890 4.890 3.898 0.992 RESID 117 (V): CA 58.080 58.080 62.113 -4.033 RESID 117 (V): CB 34.620 34.620 32.365 2.255 RESID 117 (V): H 8.240 8.240 8.058 0.182 RESID 118 (K): N 126.560 126.560 117.787 8.773 RESID 118 (K): HA 4.500 4.500 4.027 0.473 RESID 118 (K): CA 55.410 55.410 56.775 -1.365 RESID 118 (K): CB 33.540 33.540 32.966 0.574 RESID 118 (K): H 9.140 9.140 8.102 1.038 RESID 119 (V): N 119.320 119.320 123.568 -4.248 RESID 119 (V): HA 4.150 4.150 4.233 -0.083 RESID 119 (V): CA 62.170 62.170 61.578 0.592 RESID 119 (V): CB 33.410 33.410 33.413 -0.003 RESID 119 (V): H 7.850 7.850 8.440 -0.590 RESID 120 (E): N 122.780 122.780 125.241 -2.461 RESID 120 (E): HA 4.280 4.280 4.613 -0.333 RESID 120 (E): CA 56.130 56.130 55.341 0.789 RESID 120 (E): CB 30.150 30.150 33.233 -3.083 RESID 120 (E): H 8.250 8.250 8.315 -0.065 RESID 121 (L): N 124.100 124.100 119.894 4.206 RESID 121 (L): HA 4.220 4.220 4.378 -0.159 RESID 121 (L): CA 55.410 55.410 54.824 0.586 RESID 121 (L): CB 42.390 42.390 42.990 -0.600 RESID 121 (L): H 8.150 8.150 8.819 -0.669 RESID 122 (G): CA 45.750 45.750 45.794 -0.044 RESID 123 (F): N 117.520 117.520 115.456 2.064 RESID 123 (F): HA 4.700 4.700 4.870 -0.170 RESID 123 (F): CA 57.200 57.200 55.388 1.812 RESID 123 (F): CB 42.130 42.130 40.445 1.685 RESID 123 (F): H 7.140 7.140 7.627 -0.487 RESID 124 (K): N 120.210 120.210 123.017 -2.807 RESID 124 (K): HA 4.590 4.590 4.430 0.160 RESID 124 (K): CA 54.380 54.380 54.140 0.240 RESID 124 (K): CB 35.890 35.890 36.702 -0.812 RESID 124 (K): H 8.910 8.910 8.732 0.178 RESID 125 (V): N 120.870 120.870 120.851 0.019 RESID 125 (V): HA 3.260 3.260 3.638 -0.378 RESID 125 (V): CA 65.800 65.800 64.670 1.130 RESID 125 (V): CB 31.390 31.390 31.810 -0.420 RESID 125 (V): H 8.280 8.280 8.396 -0.116 RESID 126 (G): N 116.260 116.260 116.438 -0.178 RESID 126 (G): CA 44.670 44.670 44.663 0.007 RESID 126 (G): H 8.930 8.930 9.364 -0.434 RESID 127 (D): N 121.210 121.210 122.544 -1.334 RESID 127 (D): HA 4.640 4.640 4.485 0.155 RESID 127 (D): CA 55.500 55.500 55.709 -0.209 RESID 127 (D): CB 41.760 41.760 41.323 0.437 RESID 127 (D): H 7.970 7.970 7.880 0.090 RESID 128 (M): N 120.470 120.470 119.422 1.048 RESID 128 (M): HA 5.190 5.190 4.598 0.592 RESID 128 (M): CA 54.540 54.540 55.914 -1.374 RESID 128 (M): CB 33.620 33.620 34.510 -0.890 RESID 128 (M): H 8.650 8.650 8.547 0.103 RESID 129 (V): N 114.560 114.560 124.588 -10.028 RESID 129 (V): HA 5.110 5.110 4.704 0.406 RESID 129 (V): CA 58.300 58.300 60.476 -2.176 RESID 129 (V): CB 35.920 35.920 35.823 0.097 RESID 129 (V): H 8.880 8.880 9.188 -0.308 RESID 130 (K): N 120.350 120.350 126.238 -5.888 RESID 130 (K): HA 4.740 4.740 4.975 -0.235 RESID 130 (K): CA 54.570 54.570 54.632 -0.062 RESID 130 (K): CB 34.950 34.950 35.760 -0.810 RESID 130 (K): H 9.050 9.050 8.689 0.361 RESID 131 (I): N 127.180 127.180 123.653 3.527 RESID 131 (I): HA 4.330 4.330 3.995 0.335 RESID 131 (I): CA 62.590 62.590 62.592 -0.002 RESID 131 (I): CB 37.370 37.370 39.346 -1.976 RESID 131 (I): H 8.980 8.980 9.129 -0.149 RESID 132 (I): N 120.530 120.530 114.608 5.922 RESID 132 (I): HA 4.770 4.770 4.736 0.034 RESID 132 (I): CA 60.670 60.670 60.758 -0.088 RESID 132 (I): CB 39.030 39.030 40.558 -1.528 RESID 132 (I): H 8.670 8.670 8.387 0.283 RESID 133 (S): N 112.190 112.190 115.921 -3.731 RESID 133 (S): HA 4.910 4.910 4.872 0.038 RESID 133 (S): CA 56.580 56.580 57.595 -1.015 RESID 133 (S): CB 64.760 64.760 66.205 -1.445 RESID 133 (S): H 7.250 7.250 7.693 -0.443 RESID 134 (G): N 111.110 111.110 111.737 -0.627 RESID 134 (G): CA 44.850 44.850 44.663 0.188 RESID 134 (G): H 9.220 9.220 8.389 0.831 RESID 135 (P): HA 3.380 3.380 4.009 -0.629 RESID 135 (P): CA 65.420 65.420 64.531 0.888 RESID 135 (P): CB 31.410 31.410 31.734 -0.324 RESID 136 (F): N 111.160 111.160 114.672 -3.512 RESID 136 (F): HA 4.000 4.000 4.826 -0.826 RESID 136 (F): CA 58.190 58.190 56.259 1.931 RESID 136 (F): CB 38.040 38.040 38.950 -0.910 RESID 136 (F): H 8.850 8.850 7.924 0.926 RESID 137 (E): N 120.490 120.490 120.906 -0.416 RESID 137 (E): HA 3.360 3.360 3.971 -0.611 RESID 137 (E): CA 58.850 58.850 58.680 0.170 RESID 137 (E): CB 30.110 30.110 29.991 0.119 RESID 137 (E): H 7.020 7.020 7.257 -0.237 RESID 138 (D): N 120.360 120.360 117.302 3.058 RESID 138 (D): HA 2.960 2.960 4.274 -1.314 RESID 138 (D): CA 58.280 58.280 55.834 2.446 RESID 138 (D): CB 40.260 40.260 39.097 1.163 RESID 138 (D): H 9.180 9.180 8.493 0.687 RESID 139 (F): N 120.410 120.410 119.234 1.176 RESID 139 (F): HA 4.500 4.500 4.688 -0.188 RESID 139 (F): CA 59.230 59.230 56.461 2.769 RESID 139 (F): CB 39.830 39.830 42.463 -2.633 RESID 139 (F): H 8.550 8.550 7.469 1.081 RESID 140 (A): N 121.810 121.810 128.151 -6.341 RESID 140 (A): HA 5.450 5.450 4.489 0.961 RESID 140 (A): CA 50.380 50.380 51.662 -1.282 RESID 140 (A): CB 21.920 21.920 20.141 1.779 RESID 140 (A): H 8.300 8.300 8.833 -0.533 RESID 141 (G): N 105.320 105.320 109.194 -3.874 RESID 141 (G): CA 45.850 45.850 44.234 1.616 RESID 141 (G): H 8.760 8.760 9.034 -0.274 RESID 142 (V): N 117.750 117.750 119.737 -1.987 RESID 142 (V): HA 4.950 4.950 4.620 0.330 RESID 142 (V): CA 59.900 59.900 60.877 -0.977 RESID 142 (V): CB 35.140 35.140 35.104 0.036 RESID 142 (V): H 7.710 7.710 8.662 -0.952 RESID 143 (I): N 125.750 125.750 127.033 -1.283 RESID 143 (I): HA 3.830 3.830 4.066 -0.236 RESID 143 (I): CA 63.850 63.850 63.123 0.727 RESID 143 (I): CB 38.010 38.010 37.089 0.921 RESID 143 (I): H 8.950 8.950 8.871 0.078 RESID 144 (K): N 129.890 129.890 130.246 -0.356 RESID 144 (K): HA 4.550 4.550 4.366 0.184 RESID 144 (K): CA 55.470 55.470 57.028 -1.558 RESID 144 (K): CB 33.700 33.700 33.938 -0.238 RESID 144 (K): H 9.460 9.460 8.877 0.583 RESID 145 (E): N 116.400 116.400 117.531 -1.131 RESID 145 (E): HA 4.510 4.510 4.629 -0.119 RESID 145 (E): CA 55.370 55.370 55.197 0.173 RESID 145 (E): CB 34.530 34.530 34.106 0.424 RESID 145 (E): H 7.690 7.690 7.764 -0.074 RESID 146 (I): N 121.680 121.680 121.149 0.531 RESID 146 (I): HA 4.390 4.390 4.450 -0.060 RESID 146 (I): CA 61.130 61.130 59.830 1.300 RESID 146 (I): CB 41.670 41.670 40.860 0.810 RESID 146 (I): H 8.600 8.600 8.627 -0.027 RESID 147 (D): N 126.170 126.170 128.888 -2.718 RESID 147 (D): HA 5.280 5.280 5.176 0.104 RESID 147 (D): CA 50.150 50.150 50.634 -0.484 RESID 147 (D): CB 42.160 42.160 42.777 -0.617 RESID 147 (D): H 8.750 8.750 8.721 0.029 RESID 148 (P): HA 4.280 4.280 4.483 -0.203 RESID 148 (P): CA 64.430 64.430 63.103 1.327 RESID 148 (P): CB 32.390 32.390 33.173 -0.783 RESID 149 (E): N 118.410 118.410 117.398 1.012 RESID 149 (E): HA 4.200 4.200 4.046 0.154 RESID 149 (E): CA 59.100 59.100 58.067 1.033 RESID 149 (E): CB 29.750 29.750 29.303 0.447 RESID 149 (E): H 8.040 8.040 8.833 -0.793 RESID 150 (R): N 116.020 116.020 117.577 -1.557 RESID 150 (R): HA 4.290 4.290 4.574 -0.284 RESID 150 (R): CA 56.190 56.190 55.573 0.617 RESID 150 (R): CB 30.960 30.960 31.792 -0.832 RESID 150 (R): H 7.280 7.280 7.586 -0.306 RESID 151 (Q): N 114.990 114.990 114.546 0.444 RESID 151 (Q): HA 3.590 3.590 3.920 -0.330 RESID 151 (Q): CA 57.040 57.040 56.634 0.406 RESID 151 (Q): CB 26.010 26.010 26.209 -0.199 RESID 151 (Q): H 7.890 7.890 8.181 -0.291 RESID 152 (E): N 113.990 113.990 117.653 -3.663 RESID 152 (E): HA 5.040 5.040 4.899 0.141 RESID 152 (E): CA 53.950 53.950 54.957 -1.007 RESID 152 (E): CB 35.060 35.060 34.047 1.013 RESID 152 (E): H 7.340 7.340 7.733 -0.393 RESID 153 (L): N 121.100 121.100 124.119 -3.019 RESID 153 (L): HA 4.830 4.830 4.838 -0.008 RESID 153 (L): CA 52.880 52.880 54.333 -1.453 RESID 153 (L): CB 45.660 45.660 45.294 0.367 RESID 153 (L): H 9.300 9.300 8.217 1.083 RESID 154 (K): N 121.320 121.320 124.904 -3.584 RESID 154 (K): HA 4.940 4.940 4.783 0.157 RESID 154 (K): CA 55.500 55.500 56.246 -0.746 RESID 154 (K): CB 34.010 34.010 33.481 0.529 RESID 154 (K): H 8.460 8.460 8.790 -0.330 RESID 155 (V): N 127.860 127.860 123.887 3.973 RESID 155 (V): HA 4.550 4.550 4.964 -0.414 RESID 155 (V): CA 59.870 59.870 59.418 0.452 RESID 155 (V): CB 34.630 34.630 35.451 -0.821 RESID 155 (V): H 9.180 9.180 8.099 1.081 RESID 156 (N): N 125.400 125.400 127.389 -1.989 RESID 156 (N): HA 5.160 5.160 4.876 0.284 RESID 156 (N): CA 51.840 51.840 52.984 -1.145 RESID 156 (N): CB 39.030 39.030 39.064 -0.034 RESID 156 (N): H 8.780 8.780 8.666 0.114 RESID 157 (V): N 124.660 124.660 122.910 1.750 RESID 157 (V): HA 4.550 4.550 4.318 0.232 RESID 157 (V): CA 60.210 60.210 60.850 -0.640 RESID 157 (V): CB 34.310 34.310 34.995 -0.685 RESID 157 (V): H 8.640 8.640 8.789 -0.149 RESID 158 (T): N 122.050 122.050 122.514 -0.464 RESID 158 (T): HA 4.910 4.910 4.966 -0.056 RESID 158 (T): CA 62.610 62.610 63.064 -0.454 RESID 158 (T): CB 68.790 68.790 68.796 -0.006 RESID 158 (T): H 8.940 8.940 8.662 0.278 RESID 159 (I): N 126.810 126.810 125.761 1.049 RESID 159 (I): HA 4.400 4.400 4.379 0.021 RESID 159 (I): CA 60.610 60.610 60.521 0.089 RESID 159 (I): CB 40.440 40.440 41.064 -0.624 RESID 159 (I): H 8.650 8.650 8.969 -0.319 RESID 160 (F): N 124.300 124.300 121.854 2.446 RESID 160 (F): HA 4.510 4.510 4.198 0.312 RESID 160 (F): CA 57.650 57.650 58.316 -0.666 RESID 160 (F): CB 37.160 37.160 36.792 0.368 RESID 160 (F): H 8.820 8.820 8.819 0.001 RESID 161 (G): N 103.930 103.930 104.403 -0.473 RESID 161 (G): CA 45.840 45.840 45.617 0.223 RESID 161 (G): H 8.770 8.770 8.790 -0.020 RESID 162 (R): N 120.370 120.370 119.520 0.850 RESID 162 (R): HA 4.800 4.800 4.684 0.116 RESID 162 (R): CA 54.440 54.440 54.436 0.004 RESID 162 (R): CB 33.230 33.230 33.336 -0.106 RESID 162 (R): H 8.130 8.130 7.916 0.214 RESID 163 (E): N 124.060 124.060 121.773 2.287 RESID 163 (E): HA 4.630 4.630 5.228 -0.598 RESID 163 (E): CA 57.060 57.060 55.903 1.157 RESID 163 (E): CB 30.500 30.500 31.446 -0.946 RESID 163 (E): H 8.570 8.570 8.557 0.013 RESID 164 (T): N 124.450 124.450 119.536 4.914 RESID 164 (T): HA 4.760 4.760 4.693 0.067 RESID 164 (T): CA 59.940 59.940 59.882 0.058 RESID 164 (T): CB 72.470 72.470 70.478 1.992 RESID 164 (T): H 9.240 9.240 8.935 0.305 RESID 165 (P): HA 4.990 4.990 4.672 0.318 RESID 165 (P): CA 61.870 61.870 62.499 -0.629 RESID 165 (P): CB 32.190 32.190 31.947 0.243 RESID 166 (V): N 123.880 123.880 122.091 1.789 RESID 166 (V): HA 3.980 3.980 4.358 -0.378 RESID 166 (V): CA 61.220 61.220 59.421 1.799 RESID 166 (V): CB 34.640 34.640 35.128 -0.488 RESID 166 (V): H 9.080 9.080 8.067 1.013 RESID 167 (V): N 126.090 126.090 123.916 2.174 RESID 167 (V): HA 4.800 4.800 4.242 0.558 RESID 167 (V): CA 62.160 62.160 62.014 0.146 RESID 167 (V): CB 31.990 31.990 31.948 0.042 RESID 167 (V): H 8.090 8.090 8.164 -0.074 RESID 168 (L): N 129.390 129.390 124.007 5.383 RESID 168 (L): HA 4.820 4.820 4.597 0.223 RESID 168 (L): CA 53.320 53.320 52.603 0.717 RESID 168 (L): CB 45.750 45.750 44.471 1.279 RESID 168 (L): H 8.910 8.910 7.959 0.951 RESID 169 (H): N 122.080 122.080 119.694 2.386 RESID 169 (H): HA 4.960 4.960 4.737 0.223 RESID 169 (H): CA 57.680 57.680 56.431 1.250 RESID 169 (H): CB 32.810 32.810 30.361 2.449 RESID 169 (H): H 9.530 9.530 8.473 1.057 RESID 170 (V): N 120.580 120.580 125.640 -5.060 RESID 170 (V): HA 3.640 3.640 3.784 -0.144 RESID 170 (V): CA 65.250 65.250 65.244 0.006 RESID 170 (V): CB 31.630 31.630 31.272 0.358 RESID 170 (V): H 7.340 7.340 8.062 -0.722 RESID 171 (S): N 115.320 115.320 111.879 3.441 RESID 171 (S): HA 4.460 4.460 4.335 0.125 RESID 171 (S): CA 60.240 60.240 60.532 -0.292 RESID 171 (S): CB 64.180 64.180 62.636 1.544 RESID 171 (S): H 8.680 8.680 8.551 0.129 RESID 172 (E): N 119.030 119.030 120.136 -1.106 RESID 172 (E): HA 4.300 4.300 4.458 -0.158 RESID 172 (E): CA 57.180 57.180 57.115 0.065 RESID 172 (E): CB 31.500 31.500 30.861 0.639 RESID 172 (E): H 8.290 8.290 8.158 0.132 RESID 173 (V): N 108.830 108.830 112.750 -3.920 RESID 173 (V): HA 5.510 5.510 4.680 0.830 RESID 173 (V): CA 58.440 58.440 59.315 -0.875 RESID 173 (V): CB 36.250 36.250 35.184 1.066 RESID 173 (V): H 7.240 7.240 7.422 -0.182 RESID 174 (E): N 118.050 118.050 117.798 0.252 RESID 174 (E): HA 4.810 4.810 4.675 0.135 RESID 174 (E): CA 54.810 54.810 54.132 0.678 RESID 174 (E): CB 34.430 34.430 33.796 0.634 RESID 174 (E): H 8.900 8.900 8.806 0.094 RESID 175 (K): N 124.160 124.160 121.711 2.449 RESID 175 (K): HA 4.460 4.460 4.538 -0.078 RESID 175 (K): CA 58.020 58.020 55.993 2.027 RESID 175 (K): CB 33.560 33.560 31.742 1.818 RESID 175 (K): H 8.960 8.960 8.780 0.180 RESID 176 (I): N 124.620 124.620 115.385 9.235 RESID 176 (I): HA 4.220 4.220 3.603 0.617 RESID 176 (I): CA 61.780 61.780 64.716 -2.936 RESID 176 (I): CB 39.030 39.030 37.008 2.022 RESID 176 (I): H 8.140 8.140 8.204 -0.064 N HA C CA CB H RESID 5 (K): ----- -0.392 ----- 1.253 0.289 ----- RESID 6 (K): 0.739 0.008 ----- 0.103 -0.185 0.214 RESID 7 (W): 1.461 0.049 ----- 1.005 0.209 0.185 RESID 8 (Y): -0.691 -0.280 ----- 0.923 -0.271 -0.014 RESID 9 (I): -1.624 -1.022 ----- 0.677 -0.085 0.238 RESID 10 (V): 2.498 -0.490 ----- -0.131 -1.075 0.817 RESID 11 (L): -0.778 -0.243 ----- -0.130 1.679 -0.987 RESID 12 (T): 4.619 -0.110 ----- -0.199 -0.716 0.286 RESID 13 (M): -0.160 -0.439 ----- 0.680 -0.919 -0.575 RESID 14 (S): ----- -0.031 ----- -0.586 -0.259 ----- RESID 15 (G): 2.922 ----- ----- 0.083 ----- 0.481 RESID 16 (Y): -0.387 0.001 ----- -0.804 -0.803 -0.727 RESID 17 (E): 1.524 -0.243 ----- 1.668 0.022 1.869 RESID 18 (E): -1.472 -0.228 ----- 1.493 -0.639 0.218 RESID 19 (K): 0.066 0.122 ----- -0.858 -0.506 -0.463 RESID 20 (V): 0.492 -0.177 ----- 1.232 0.152 -0.196 RESID 21 (K): -0.968 -0.010 ----- 0.286 1.252 -0.503 RESID 22 (E): -1.931 0.182 ----- -0.363 0.488 0.393 RESID 23 (N): -1.068 -0.027 ----- -0.313 0.107 0.271 RESID 24 (I): 0.238 0.030 ----- 1.507 0.363 0.226 RESID 25 (E): -0.934 -0.017 ----- 1.134 0.336 0.356 RESID 26 (K): -0.044 -0.036 ----- 0.658 -0.041 0.918 RESID 27 (K): 0.692 0.209 ----- 0.639 0.965 -0.299 RESID 28 (V): 4.492 -0.244 ----- 2.174 0.208 0.670 RESID 29 (E): -2.704 0.053 ----- -0.294 0.205 0.155 RESID 30 (A): -0.841 0.129 ----- 0.051 0.376 0.229 RESID 31 (T): -1.338 0.193 ----- 0.538 1.304 0.530 RESID 32 (G): ----- ----- ----- 0.474 ----- ----- RESID 33 (I): -2.557 0.373 ----- -0.197 1.086 -0.033 RESID 34 (K): -1.377 -0.022 ----- 0.429 0.756 -0.049 RESID 35 (N): ----- -0.221 ----- 0.941 0.300 ----- RESID 36 (L): -2.470 -0.149 ----- 0.421 -0.136 0.230 RESID 37 (V): -1.752 0.348 ----- -1.208 2.028 0.040 RESID 38 (G): 1.791 ----- ----- 0.474 ----- 0.107 RESID 39 (R): 6.399 -0.321 ----- 1.519 0.227 0.315 RESID 40 (I): -4.712 0.634 ----- 0.049 1.361 -0.593 RESID 41 (V): 0.832 0.023 ----- 1.469 1.085 0.444 RESID 42 (I): 6.252 0.407 ----- -0.094 -0.550 0.224 RESID 43 (P): ----- -0.002 ----- -1.885 -0.008 ----- RESID 44 (I): 9.757 0.539 ----- -2.130 4.179 0.938 RESID 45 (R): 2.827 0.356 ----- -1.911 1.628 0.574 RESID 52 (S): ----- 0.017 ----- 0.926 -1.598 ----- RESID 53 (E): 1.283 -0.242 ----- 0.392 -0.013 -0.100 RESID 54 (K): 3.204 0.507 ----- -0.183 0.772 -0.189 RESID 55 (L): 2.637 0.034 ----- 0.894 1.104 -0.559 RESID 56 (F): 1.300 -0.062 ----- -0.100 -0.552 1.092 RESID 57 (P): ----- -0.145 ----- 1.100 -0.427 ----- RESID 58 (G): 3.625 ----- ----- -0.676 ----- 2.165 RESID 59 (Y): -3.515 0.231 ----- -2.876 -0.489 0.238 RESID 60 (V): 1.061 0.186 ----- 2.340 -1.370 0.652 RESID 61 (F): 2.980 -0.638 ----- 3.668 -0.944 0.487 RESID 62 (V): 1.515 0.423 ----- 0.467 -0.517 0.244 RESID 63 (E): 5.891 -0.662 ----- -0.320 -0.739 -0.155 RESID 64 (M): -0.270 0.059 ----- 1.428 -0.992 1.169 RESID 65 (I): 4.895 -0.436 ----- 0.483 -1.157 -0.144 RESID 66 (M): -3.962 0.469 ----- -3.291 -3.623 -0.572 RESID 67 (N): 1.477 -0.191 ----- -2.095 -1.962 -0.758 RESID 68 (D): ----- -0.120 ----- 0.725 -0.102 ----- RESID 69 (E): -0.422 0.015 ----- 0.678 -0.239 -0.501 RESID 70 (A): 0.788 -0.311 ----- 0.660 2.220 0.827 RESID 71 (Y): -2.300 -0.048 ----- -0.109 0.308 0.061 RESID 72 (N): -1.055 0.113 ----- 0.730 0.981 0.301 RESID 73 (F): 3.312 -0.212 ----- 0.297 0.378 0.694 RESID 74 (V): -0.707 -0.129 ----- 0.013 0.164 -0.623 RESID 75 (R): -3.181 -0.230 ----- 0.122 -0.334 0.698 RESID 76 (S): -2.669 -0.163 ----- 0.080 0.191 -0.810 RESID 77 (V): 4.034 -0.166 ----- 1.620 -0.645 -0.275 RESID 78 (P): ----- -0.261 ----- 1.099 -0.049 ----- RESID 79 (Y): -3.993 -0.290 ----- 2.009 -0.591 -0.386 RESID 80 (V): 1.490 -0.224 ----- 2.116 -0.762 0.332 RESID 81 (M): -0.191 0.112 ----- -1.594 -0.030 0.876 RESID 82 (G): 0.497 ----- ----- -0.638 ----- -0.382 RESID 83 (F): 0.492 0.388 ----- 0.849 1.329 1.129 RESID 84 (V): 0.872 -0.170 ----- 4.657 -0.397 0.687 RESID 85 (S): 3.164 0.455 ----- 1.110 3.075 0.525 RESID 86 (S): -1.659 0.732 ----- -1.249 0.628 -0.261 RESID 88 (G): ----- ----- ----- 0.418 ----- ----- RESID 89 (Q): -2.214 0.978 ----- -3.965 1.921 -0.566 RESID 90 (P): ----- -0.094 ----- 0.089 -0.753 ----- RESID 91 (V): 2.374 -0.391 ----- 2.478 2.176 0.002 RESID 92 (P): ----- 0.095 ----- -0.593 -0.496 ----- RESID 93 (V): 1.773 -0.006 ----- 0.327 -0.461 0.448 RESID 94 (K): -0.544 ----- ----- 0.439 0.008 0.532 RESID 96 (R): ----- -0.007 ----- 0.677 0.340 ----- RESID 97 (E): -3.237 -0.050 ----- 0.311 -0.229 -1.103 RESID 98 (M): -5.630 0.499 ----- -5.277 -1.819 -0.640 RESID 99 (R): -0.922 -0.026 ----- 1.003 0.727 -0.585 RESID 100 (P): ----- -0.605 ----- 0.131 -1.216 ----- RESID 101 (I): -5.175 -0.791 ----- -0.471 -2.126 -1.278 RESID 102 (L): -2.925 -0.141 ----- -0.065 1.087 -0.774 RESID 103 (R): -0.559 0.468 ----- 0.645 0.709 0.450 RESID 104 (L): 1.862 -0.019 ----- 0.577 0.058 1.141 RESID 105 (A): -0.401 0.083 ----- 1.101 1.746 -0.236 RESID 106 (G): -1.752 ----- ----- -0.789 ----- 0.017 RESID 107 (L): 0.894 0.204 ----- -0.407 0.659 -0.320 RESID 108 (E): 0.712 -0.073 ----- 0.385 1.688 -0.486 RESID 109 (E): 2.144 ----- ----- ----- ----- -0.032 RESID 110 (Y): -6.064 -0.015 ----- -0.352 -0.031 -0.089 RESID 111 (E): -0.808 0.198 ----- -1.515 1.381 -0.213 RESID 112 (E): 6.494 -0.051 ----- -0.404 0.400 0.023 RESID 113 (K): 11.543 0.053 ----- -0.366 0.224 0.868 RESID 114 (K): -0.001 -0.019 ----- -1.092 0.616 -0.797 RESID 115 (K): 8.245 0.231 ----- -1.871 -0.743 0.869 RESID 116 (P): ----- 0.178 ----- -0.204 3.330 ----- RESID 117 (V): 3.936 0.992 ----- -4.033 2.255 0.182 RESID 118 (K): 8.773 0.473 ----- -1.365 0.574 1.038 RESID 119 (V): -4.248 -0.083 ----- 0.592 -0.003 -0.590 RESID 120 (E): -2.461 -0.333 ----- 0.789 -3.083 -0.065 RESID 121 (L): 4.206 -0.159 ----- 0.586 -0.600 -0.669 RESID 122 (G): ----- ----- ----- -0.044 ----- ----- RESID 123 (F): 2.064 -0.170 ----- 1.812 1.685 -0.487 RESID 124 (K): -2.807 0.160 ----- 0.240 -0.812 0.178 RESID 125 (V): 0.019 -0.378 ----- 1.130 -0.420 -0.116 RESID 126 (G): -0.178 ----- ----- 0.007 ----- -0.434 RESID 127 (D): -1.334 0.155 ----- -0.209 0.437 0.090 RESID 128 (M): 1.048 0.592 ----- -1.374 -0.890 0.103 RESID 129 (V): -10.028 0.406 ----- -2.176 0.097 -0.308 RESID 130 (K): -5.888 -0.235 ----- -0.062 -0.810 0.361 RESID 131 (I): 3.527 0.335 ----- -0.002 -1.976 -0.149 RESID 132 (I): 5.922 0.034 ----- -0.088 -1.528 0.283 RESID 133 (S): -3.731 0.038 ----- -1.015 -1.445 -0.443 RESID 134 (G): -0.627 ----- ----- 0.188 ----- 0.831 RESID 135 (P): ----- -0.629 ----- 0.888 -0.324 ----- RESID 136 (F): -3.512 -0.826 ----- 1.931 -0.910 0.926 RESID 137 (E): -0.416 -0.611 ----- 0.170 0.119 -0.237 RESID 138 (D): 3.058 -1.314 ----- 2.446 1.163 0.687 RESID 139 (F): 1.176 -0.188 ----- 2.769 -2.633 1.081 RESID 140 (A): -6.341 0.961 ----- -1.282 1.779 -0.533 RESID 141 (G): -3.874 ----- ----- 1.616 ----- -0.274 RESID 142 (V): -1.987 0.330 ----- -0.977 0.036 -0.952 RESID 143 (I): -1.283 -0.236 ----- 0.727 0.921 0.078 RESID 144 (K): -0.356 0.184 ----- -1.558 -0.238 0.583 RESID 145 (E): -1.131 -0.119 ----- 0.173 0.424 -0.074 RESID 146 (I): 0.531 -0.060 ----- 1.300 0.810 -0.027 RESID 147 (D): -2.718 0.104 ----- -0.484 -0.617 0.029 RESID 148 (P): ----- -0.203 ----- 1.327 -0.783 ----- RESID 149 (E): 1.012 0.154 ----- 1.033 0.447 -0.793 RESID 150 (R): -1.557 -0.284 ----- 0.617 -0.832 -0.306 RESID 151 (Q): 0.444 -0.330 ----- 0.406 -0.199 -0.291 RESID 152 (E): -3.663 0.141 ----- -1.007 1.013 -0.393 RESID 153 (L): -3.019 -0.008 ----- -1.453 0.367 1.083 RESID 154 (K): -3.584 0.157 ----- -0.746 0.529 -0.330 RESID 155 (V): 3.973 -0.414 ----- 0.452 -0.821 1.081 RESID 156 (N): -1.989 0.284 ----- -1.145 -0.034 0.114 RESID 157 (V): 1.750 0.232 ----- -0.640 -0.685 -0.149 RESID 158 (T): -0.464 -0.056 ----- -0.454 -0.006 0.278 RESID 159 (I): 1.049 0.021 ----- 0.089 -0.624 -0.319 RESID 160 (F): 2.446 0.312 ----- -0.666 0.368 0.001 RESID 161 (G): -0.473 ----- ----- 0.223 ----- -0.020 RESID 162 (R): 0.850 0.116 ----- 0.004 -0.106 0.214 RESID 163 (E): 2.287 -0.598 ----- 1.157 -0.946 0.013 RESID 164 (T): 4.914 0.067 ----- 0.058 1.992 0.305 RESID 165 (P): ----- 0.318 ----- -0.629 0.243 ----- RESID 166 (V): 1.789 -0.378 ----- 1.799 -0.488 1.013 RESID 167 (V): 2.174 0.558 ----- 0.146 0.042 -0.074 RESID 168 (L): 5.383 0.223 ----- 0.717 1.279 0.951 RESID 169 (H): 2.386 0.223 ----- 1.250 2.449 1.057 RESID 170 (V): -5.060 -0.144 ----- 0.006 0.358 -0.722 RESID 171 (S): 3.441 0.125 ----- -0.292 1.544 0.129 RESID 172 (E): -1.106 -0.158 ----- 0.065 0.639 0.132 RESID 173 (V): -3.920 0.830 ----- -0.875 1.066 -0.182 RESID 174 (E): 0.252 0.135 ----- 0.678 0.634 0.094 RESID 175 (K): 2.449 -0.078 ----- 2.027 1.818 0.180 RESID 176 (I): 9.235 0.617 ----- -2.936 2.022 -0.064 DATA CS_STAT_INFO N RMS: 3.367 ppm Count: 145 Average Difference: -0.335 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 174 Average Difference: -0.009 +/- 0.386 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: 1.328 ppm Count: 164 Average Difference: -0.120 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 152 Average Difference: -0.156 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 145 Average Difference: -0.098 +/- 0.588 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.246 0.054 RESID 2 (A): CA 52.580 52.580 53.993 -1.413 RESID 2 (A): CB 19.520 19.520 19.020 0.500 RESID 5 (K): HA 4.020 4.020 4.274 -0.254 RESID 5 (K): CA 57.010 57.010 56.096 0.914 RESID 5 (K): CB 34.070 34.070 33.528 0.542 RESID 6 (K): N 121.780 121.780 120.287 1.493 RESID 6 (K): HA 4.610 4.610 4.648 -0.038 RESID 6 (K): CA 54.380 54.380 53.647 0.733 RESID 6 (K): CB 36.280 36.280 35.910 0.370 RESID 6 (K): H 8.200 8.200 8.492 -0.292 RESID 7 (W): N 119.830 119.830 118.504 1.326 RESID 7 (W): HA 5.050 5.050 5.010 0.040 RESID 7 (W): CA 57.360 57.360 56.393 0.967 RESID 7 (W): CB 31.110 31.110 30.711 0.399 RESID 7 (W): H 8.560 8.560 8.407 0.153 RESID 8 (Y): N 119.950 119.950 120.881 -0.931 RESID 8 (Y): HA 4.730 4.730 5.040 -0.310 RESID 8 (Y): CA 57.200 57.200 55.989 1.211 RESID 8 (Y): CB 42.050 42.050 42.227 -0.177 RESID 8 (Y): H 9.240 9.240 9.273 -0.033 RESID 9 (I): N 119.610 119.610 120.648 -1.038 RESID 9 (I): HA 4.100 4.100 4.982 -0.882 RESID 9 (I): CA 61.320 61.320 60.571 0.750 RESID 9 (I): CB 38.620 38.620 38.867 -0.247 RESID 9 (I): H 9.270 9.270 8.924 0.346 RESID 10 (V): N 128.380 128.380 127.258 1.122 RESID 10 (V): HA 3.800 3.800 4.814 -1.014 RESID 10 (V): CA 61.420 61.420 60.532 0.888 RESID 10 (V): CB 32.900 32.900 34.310 -1.410 RESID 10 (V): H 9.000 9.000 8.468 0.532 RESID 11 (L): N 125.330 125.330 128.416 -3.086 RESID 11 (L): HA 5.080 5.080 5.139 -0.059 RESID 11 (L): CA 53.040 53.040 53.767 -0.727 RESID 11 (L): CB 44.240 44.240 41.763 2.477 RESID 11 (L): H 8.190 8.190 9.047 -0.857 RESID 12 (T): N 116.620 116.620 115.404 1.216 RESID 12 (T): HA 4.750 4.750 5.051 -0.301 RESID 12 (T): CA 59.740 59.740 60.117 -0.377 RESID 12 (T): CB 70.740 70.740 70.859 -0.119 RESID 12 (T): H 9.150 9.150 8.720 0.430 RESID 13 (M): N 120.640 120.640 120.431 0.209 RESID 13 (M): HA 4.380 4.380 4.807 -0.427 RESID 13 (M): CA 55.650 55.650 54.273 1.377 RESID 13 (M): CB 33.480 33.480 35.065 -1.585 RESID 13 (M): H 8.280 8.280 8.734 -0.454 RESID 14 (S): HA 4.240 4.240 4.158 0.082 RESID 14 (S): CA 60.050 60.050 60.222 -0.172 RESID 14 (S): CB 62.840 62.840 63.433 -0.593 RESID 15 (G): N 116.580 116.580 115.132 1.448 RESID 15 (G): CA 45.310 45.310 45.016 0.295 RESID 15 (G): H 9.150 9.150 8.684 0.466 RESID 16 (Y): N 119.700 119.700 119.321 0.379 RESID 16 (Y): HA 4.450 4.450 4.668 -0.218 RESID 16 (Y): CA 58.600 58.600 57.458 1.142 RESID 16 (Y): CB 38.030 38.030 38.329 -0.299 RESID 16 (Y): H 8.000 8.000 8.233 -0.233 RESID 17 (E): N 123.180 123.180 122.166 1.014 RESID 17 (E): HA 3.600 3.600 3.891 -0.291 RESID 17 (E): CA 62.540 62.540 60.057 2.483 RESID 17 (E): CB 28.630 28.630 28.335 0.295 RESID 17 (E): H 10.430 10.430 8.693 1.737 RESID 18 (E): N 116.360 116.360 118.181 -1.821 RESID 18 (E): HA 3.810 3.810 4.025 -0.215 RESID 18 (E): CA 60.820 60.820 59.488 1.332 RESID 18 (E): CB 28.410 28.410 28.936 -0.527 RESID 18 (E): H 9.090 9.090 8.921 0.169 RESID 19 (K): N 119.760 119.760 118.955 0.805 RESID 19 (K): HA 4.170 4.170 4.044 0.126 RESID 19 (K): CA 58.390 58.390 59.106 -0.716 RESID 19 (K): CB 31.870 31.870 32.332 -0.462 RESID 19 (K): H 7.460 7.460 7.227 0.233 RESID 20 (V): N 121.290 121.290 121.024 0.266 RESID 20 (V): HA 3.680 3.680 3.660 0.020 RESID 20 (V): CA 68.080 68.080 67.135 0.945 RESID 20 (V): CB 31.380 31.380 31.740 -0.360 RESID 20 (V): H 8.310 8.310 8.501 -0.191 RESID 21 (K): N 119.620 119.620 119.630 -0.010 RESID 21 (K): HA 3.860 3.860 3.925 -0.065 RESID 21 (K): CA 60.830 60.830 60.135 0.695 RESID 21 (K): CB 33.590 33.590 32.242 1.348 RESID 21 (K): H 7.860 7.860 8.284 -0.424 RESID 22 (E): N 116.940 116.940 118.863 -1.923 RESID 22 (E): HA 4.200 4.200 4.021 0.179 RESID 22 (E): CA 59.100 59.100 59.517 -0.417 RESID 22 (E): CB 30.000 30.000 29.557 0.443 RESID 22 (E): H 8.160 8.160 7.974 0.186 RESID 23 (N): N 117.540 117.540 118.691 -1.151 RESID 23 (N): HA 4.530 4.530 4.526 0.004 RESID 23 (N): CA 56.150 56.150 56.289 -0.139 RESID 23 (N): CB 39.050 39.050 38.272 0.778 RESID 23 (N): H 8.540 8.540 8.585 -0.045 RESID 24 (I): N 121.520 121.520 121.281 0.239 RESID 24 (I): HA 3.660 3.660 3.620 0.040 RESID 24 (I): CA 67.060 67.060 65.953 1.107 RESID 24 (I): CB 38.130 38.130 37.622 0.508 RESID 24 (I): H 8.800 8.800 8.445 0.355 RESID 25 (E): N 118.660 118.660 119.805 -1.145 RESID 25 (E): HA 3.890 3.890 3.819 0.071 RESID 25 (E): CA 60.510 60.510 59.832 0.678 RESID 25 (E): CB 29.360 29.360 29.381 -0.021 RESID 25 (E): H 8.290 8.290 7.990 0.300 RESID 26 (K): N 118.220 118.220 118.314 -0.094 RESID 26 (K): HA 4.200 4.200 4.154 0.046 RESID 26 (K): CA 59.100 59.100 58.928 0.172 RESID 26 (K): CB 32.570 32.570 32.536 0.034 RESID 26 (K): H 8.650 8.650 7.906 0.744 RESID 27 (K): N 121.810 121.810 120.894 0.916 RESID 27 (K): HA 4.260 4.260 4.037 0.223 RESID 27 (K): CA 59.520 59.520 59.541 -0.021 RESID 27 (K): CB 32.950 32.950 32.497 0.453 RESID 27 (K): H 8.000 8.000 8.305 -0.305 RESID 28 (V): N 122.370 122.370 117.764 4.606 RESID 28 (V): HA 3.660 3.660 3.847 -0.187 RESID 28 (V): CA 67.060 67.060 65.247 1.813 RESID 28 (V): CB 31.940 31.940 32.032 -0.092 RESID 28 (V): H 8.710 8.710 7.970 0.740 RESID 29 (E): N 118.960 118.960 121.412 -2.452 RESID 29 (E): HA 4.050 4.050 3.991 0.059 RESID 29 (E): CA 59.150 59.150 59.403 -0.253 RESID 29 (E): CB 29.850 29.850 29.543 0.307 RESID 29 (E): H 7.640 7.640 7.550 0.090 RESID 30 (A): N 119.820 119.820 120.071 -0.251 RESID 30 (A): HA 4.260 4.260 4.197 0.063 RESID 30 (A): CA 54.570 54.570 54.398 0.172 RESID 30 (A): CB 19.290 19.290 19.067 0.223 RESID 30 (A): H 8.250 8.250 8.065 0.185 RESID 31 (T): N 106.190 106.190 107.862 -1.672 RESID 31 (T): HA 4.400 4.400 4.243 0.157 RESID 31 (T): CA 62.780 62.780 62.157 0.622 RESID 31 (T): CB 71.500 71.500 70.215 1.285 RESID 31 (T): H 7.970 7.970 7.400 0.570 RESID 32 (G): CA 46.330 46.330 45.869 0.461 RESID 33 (I): N 119.090 119.090 120.828 -1.738 RESID 33 (I): HA 4.230 4.230 4.038 0.192 RESID 33 (I): CA 61.220 61.220 59.239 1.981 RESID 33 (I): CB 37.120 37.120 35.111 2.009 RESID 33 (I): H 7.490 7.490 7.429 0.061 RESID 34 (K): N 123.550 123.550 125.436 -1.886 RESID 34 (K): HA 4.270 4.270 4.389 -0.119 RESID 34 (K): CA 57.300 57.300 56.432 0.868 RESID 34 (K): CB 33.170 33.170 32.442 0.728 RESID 34 (K): H 7.880 7.880 7.980 -0.100 RESID 35 (N): HA 4.540 4.540 4.720 -0.180 RESID 35 (N): CA 54.190 54.190 53.807 0.383 RESID 35 (N): CB 37.990 37.990 38.458 -0.467 RESID 36 (L): N 117.980 117.980 117.402 0.578 RESID 36 (L): HA 4.370 4.370 4.492 -0.122 RESID 36 (L): CA 56.410 56.410 55.623 0.787 RESID 36 (L): CB 43.880 43.880 43.655 0.225 RESID 36 (L): H 7.640 7.640 7.461 0.179 RESID 37 (V): N 116.140 116.140 117.650 -1.510 RESID 37 (V): HA 4.310 4.310 4.233 0.077 RESID 37 (V): CA 61.400 61.400 61.517 -0.117 RESID 37 (V): CB 34.360 34.360 33.032 1.328 RESID 37 (V): H 7.430 7.430 7.244 0.186 RESID 38 (G): N 116.760 116.760 114.922 1.838 RESID 38 (G): CA 44.770 44.770 43.923 0.847 RESID 38 (G): H 9.100 9.100 9.014 0.086 RESID 39 (R): N 126.690 126.690 120.411 6.279 RESID 39 (R): HA 4.220 4.220 4.494 -0.274 RESID 39 (R): CA 57.320 57.320 55.651 1.669 RESID 39 (R): CB 32.400 32.400 31.706 0.694 RESID 39 (R): H 8.600 8.600 7.919 0.681 RESID 40 (I): N 117.670 117.670 121.513 -3.843 RESID 40 (I): HA 5.310 5.310 4.521 0.789 RESID 40 (I): CA 60.750 60.750 60.623 0.127 RESID 40 (I): CB 41.290 41.290 40.130 1.160 RESID 40 (I): H 7.920 7.920 8.447 -0.527 RESID 41 (V): N 125.420 125.420 124.388 1.032 RESID 41 (V): HA 4.640 4.640 4.667 -0.027 RESID 41 (V): CA 61.130 61.130 60.455 0.675 RESID 41 (V): CB 36.670 36.670 36.818 -0.148 RESID 41 (V): H 9.720 9.720 9.371 0.349 RESID 42 (I): N 125.680 125.680 122.379 3.301 RESID 42 (I): HA 4.820 4.820 4.817 0.003 RESID 42 (I): CA 58.340 58.340 58.258 0.083 RESID 42 (I): CB 40.300 40.300 40.365 -0.065 RESID 42 (I): H 8.610 8.610 8.456 0.154 RESID 43 (P): HA 4.600 4.600 4.640 -0.040 RESID 43 (P): CA 63.130 63.130 65.299 -2.169 RESID 43 (P): CB 31.770 31.770 31.953 -0.183 RESID 44 (I): N 123.410 123.410 114.828 8.582 RESID 44 (I): HA 4.750 4.750 4.369 0.381 RESID 44 (I): CA 59.740 59.740 61.636 -1.896 RESID 44 (I): CB 41.360 41.360 37.977 3.383 RESID 44 (I): H 8.530 8.530 7.720 0.810 RESID 45 (R): N 122.390 122.390 122.173 0.217 RESID 45 (R): HA 4.380 4.380 4.168 0.212 RESID 45 (R): CA 56.360 56.360 57.766 -1.405 RESID 45 (R): CB 31.700 31.700 30.756 0.944 RESID 45 (R): H 8.440 8.440 7.686 0.754 RESID 52 (S): HA 4.510 4.510 4.614 -0.104 RESID 52 (S): CA 58.340 58.340 57.540 0.800 RESID 52 (S): CB 64.070 64.070 65.559 -1.489 RESID 53 (E): N 122.640 122.640 125.238 -2.598 RESID 53 (E): HA 4.430 4.430 4.318 0.112 RESID 53 (E): CA 55.810 55.810 57.223 -1.413 RESID 53 (E): CB 31.680 31.680 30.064 1.615 RESID 53 (E): H 8.200 8.200 8.953 -0.753 RESID 54 (K): N 123.670 123.670 115.290 8.380 RESID 54 (K): HA 4.390 4.390 4.023 0.367 RESID 54 (K): CA 56.710 56.710 56.431 0.279 RESID 54 (K): CB 32.040 32.040 30.113 1.927 RESID 54 (K): H 8.480 8.480 7.767 0.713 RESID 55 (L): N 124.190 124.190 119.744 4.446 RESID 55 (L): HA 3.850 3.850 3.965 -0.115 RESID 55 (L): CA 57.230 57.230 56.463 0.767 RESID 55 (L): CB 43.730 43.730 42.740 0.990 RESID 55 (L): H 7.450 7.450 7.946 -0.496 RESID 56 (F): N 115.250 115.250 114.322 0.928 RESID 56 (F): HA 4.760 4.760 4.761 -0.001 RESID 56 (F): CA 53.950 53.950 54.420 -0.470 RESID 56 (F): CB 39.520 39.520 40.811 -1.291 RESID 56 (F): H 8.940 8.940 7.674 1.266 RESID 57 (P): HA 4.230 4.230 4.365 -0.135 RESID 57 (P): CA 64.460 64.460 63.714 0.746 RESID 57 (P): CB 31.570 31.570 31.758 -0.188 RESID 58 (G): N 114.370 114.370 111.614 2.756 RESID 58 (G): CA 45.470 45.470 45.865 -0.395 RESID 58 (G): H 10.660 10.660 8.696 1.964 RESID 59 (Y): N 118.230 118.230 120.421 -2.191 RESID 59 (Y): HA 5.220 5.220 4.898 0.322 RESID 59 (Y): CA 54.540 54.540 57.379 -2.839 RESID 59 (Y): CB 39.190 39.190 39.961 -0.771 RESID 59 (Y): H 7.760 7.760 7.601 0.159 RESID 60 (V): N 120.900 120.900 121.267 -0.367 RESID 60 (V): HA 4.180 4.180 4.155 0.025 RESID 60 (V): CA 62.380 62.380 60.303 2.076 RESID 60 (V): CB 34.570 34.570 35.099 -0.529 RESID 60 (V): H 8.790 8.790 8.255 0.535 RESID 61 (F): N 127.100 127.100 123.892 3.208 RESID 61 (F): HA 5.090 5.090 5.364 -0.274 RESID 61 (F): CA 58.240 58.240 56.396 1.844 RESID 61 (F): CB 39.400 39.400 40.614 -1.214 RESID 61 (F): H 8.490 8.490 8.293 0.197 RESID 62 (V): N 123.500 123.500 122.602 0.898 RESID 62 (V): HA 4.950 4.950 4.420 0.530 RESID 62 (V): CA 61.300 61.300 60.136 1.164 RESID 62 (V): CB 35.450 35.450 35.832 -0.382 RESID 62 (V): H 9.430 9.430 9.216 0.214 RESID 63 (E): N 132.530 132.530 126.518 6.012 RESID 63 (E): HA 4.390 4.390 4.851 -0.461 RESID 63 (E): CA 53.970 53.970 54.548 -0.578 RESID 63 (E): CB 29.750 29.750 30.373 -0.623 RESID 63 (E): H 8.410 8.410 8.173 0.237 RESID 64 (M): N 121.990 121.990 122.778 -0.788 RESID 64 (M): HA 5.200 5.200 4.851 0.349 RESID 64 (M): CA 55.670 55.670 54.445 1.225 RESID 64 (M): CB 36.650 36.650 38.374 -1.724 RESID 64 (M): H 9.690 9.690 8.974 0.716 RESID 65 (I): N 121.320 121.320 117.759 3.561 RESID 65 (I): HA 4.200 4.200 4.745 -0.545 RESID 65 (I): CA 60.660 60.660 59.963 0.697 RESID 65 (I): CB 38.520 38.520 39.505 -0.985 RESID 65 (I): H 8.040 8.040 8.131 -0.091 RESID 66 (M): N 123.000 123.000 125.724 -2.724 RESID 66 (M): HA 4.800 4.800 4.559 0.241 RESID 66 (M): CA 52.940 52.940 55.112 -2.172 RESID 66 (M): CB 29.770 29.770 31.598 -1.828 RESID 66 (M): H 7.980 7.980 8.388 -0.408 RESID 67 (N): N 123.240 123.240 122.344 0.896 RESID 67 (N): HA 4.590 4.590 4.656 -0.066 RESID 67 (N): CA 51.180 51.180 51.870 -0.690 RESID 67 (N): CB 38.750 38.750 41.921 -3.171 RESID 67 (N): H 7.450 7.450 7.017 0.433 RESID 68 (D): HA 4.320 4.320 4.378 -0.058 RESID 68 (D): CA 58.170 58.170 57.636 0.534 RESID 68 (D): CB 40.670 40.670 40.604 0.066 RESID 69 (E): N 119.550 119.550 119.102 0.448 RESID 69 (E): HA 4.050 4.050 3.958 0.092 RESID 69 (E): CA 59.840 59.840 58.934 0.907 RESID 69 (E): CB 29.210 29.210 29.231 -0.021 RESID 69 (E): H 8.100 8.100 7.746 0.354 RESID 70 (A): N 123.570 123.570 122.361 1.209 RESID 70 (A): HA 3.960 3.960 4.217 -0.257 RESID 70 (A): CA 55.460 55.460 54.897 0.563 RESID 70 (A): CB 20.210 20.210 17.869 2.341 RESID 70 (A): H 8.670 8.670 8.274 0.396 RESID 71 (Y): N 117.620 117.620 118.057 -0.437 RESID 71 (Y): HA 3.860 3.860 4.062 -0.202 RESID 71 (Y): CA 61.760 61.760 59.454 2.306 RESID 71 (Y): CB 38.710 38.710 36.961 1.749 RESID 71 (Y): H 8.520 8.520 7.652 0.868 RESID 72 (N): N 116.000 116.000 117.880 -1.880 RESID 72 (N): HA 4.240 4.240 4.310 -0.070 RESID 72 (N): CA 56.370 56.370 55.996 0.374 RESID 72 (N): CB 38.560 38.560 37.917 0.643 RESID 72 (N): H 8.200 8.200 7.721 0.479 RESID 73 (F): N 121.670 121.670 117.940 3.730 RESID 73 (F): HA 4.100 4.100 4.503 -0.403 RESID 73 (F): CA 61.320 61.320 60.496 0.824 RESID 73 (F): CB 39.470 39.470 38.995 0.475 RESID 73 (F): H 8.200 8.200 7.664 0.536 RESID 74 (V): N 117.970 117.970 121.496 -3.526 RESID 74 (V): HA 3.530 3.530 3.647 -0.117 RESID 74 (V): CA 66.510 66.510 67.679 -1.169 RESID 74 (V): CB 32.350 32.350 31.503 0.846 RESID 74 (V): H 7.980 7.980 9.030 -1.050 RESID 75 (R): N 115.600 115.600 118.595 -2.995 RESID 75 (R): HA 3.780 3.780 4.241 -0.461 RESID 75 (R): CA 57.780 57.780 58.628 -0.848 RESID 75 (R): CB 29.070 29.070 29.816 -0.746 RESID 75 (R): H 8.360 8.360 8.665 -0.305 RESID 76 (S): N 109.450 109.450 112.133 -2.683 RESID 76 (S): HA 4.290 4.290 4.379 -0.089 RESID 76 (S): CA 58.560 58.560 58.718 -0.157 RESID 76 (S): CB 63.860 63.860 63.424 0.436 RESID 76 (S): H 7.160 7.160 7.591 -0.431 RESID 77 (V): N 127.930 127.930 125.242 2.688 RESID 77 (V): HA 3.980 3.980 4.154 -0.174 RESID 77 (V): CA 61.160 61.160 61.572 -0.412 RESID 77 (V): CB 32.100 32.100 32.174 -0.074 RESID 77 (V): H 7.350 7.350 8.222 -0.872 RESID 78 (P): HA 3.940 3.940 4.328 -0.388 RESID 78 (P): CA 64.500 64.500 63.568 0.932 RESID 78 (P): CB 31.420 31.420 32.036 -0.616 RESID 79 (Y): N 110.660 110.660 114.407 -3.747 RESID 79 (Y): HA 3.810 3.810 4.050 -0.240 RESID 79 (Y): CA 60.350 60.350 59.281 1.069 RESID 79 (Y): CB 35.570 35.570 36.452 -0.882 RESID 79 (Y): H 7.820 7.820 8.236 -0.416 RESID 80 (V): N 121.530 121.530 119.727 1.803 RESID 80 (V): HA 3.800 3.800 4.450 -0.650 RESID 80 (V): CA 64.720 64.720 62.798 1.921 RESID 80 (V): CB 31.480 31.480 32.413 -0.933 RESID 80 (V): H 7.700 7.700 7.456 0.244 RESID 81 (M): N 126.560 126.560 124.994 1.566 RESID 81 (M): HA 4.550 4.550 4.528 0.022 RESID 81 (M): CA 55.450 55.450 54.569 0.881 RESID 81 (M): CB 33.710 33.710 32.803 0.907 RESID 81 (M): H 9.140 9.140 8.803 0.337 RESID 82 (G): N 104.840 104.840 104.206 0.634 RESID 82 (G): CA 44.300 44.300 44.351 -0.051 RESID 82 (G): H 7.170 7.170 7.162 0.008 RESID 83 (F): N 117.510 117.510 118.154 -0.644 RESID 83 (F): HA 5.530 5.530 5.297 0.233 RESID 83 (F): CA 56.240 56.240 55.430 0.810 RESID 83 (F): CB 43.050 43.050 42.733 0.316 RESID 83 (F): H 8.540 8.540 7.683 0.857 RESID 84 (V): N 124.460 124.460 122.903 1.557 RESID 84 (V): HA 3.990 3.990 4.119 -0.129 RESID 84 (V): CA 66.380 66.380 62.924 3.456 RESID 84 (V): CB 31.200 31.200 30.923 0.277 RESID 84 (V): H 8.670 8.670 8.249 0.421 RESID 85 (S): N 125.090 125.090 121.500 3.590 RESID 85 (S): HA 5.290 5.290 4.771 0.519 RESID 85 (S): CA 58.750 58.750 57.580 1.170 RESID 85 (S): CB 67.990 67.990 65.273 2.717 RESID 85 (S): H 8.610 8.610 8.219 0.391 RESID 86 (S): N 115.890 115.890 118.180 -2.290 RESID 86 (S): HA 5.290 5.290 4.617 0.673 RESID 86 (S): CA 57.760 57.760 59.919 -2.159 RESID 86 (S): CB 64.280 64.280 63.622 0.658 RESID 86 (S): H 8.580 8.580 8.879 -0.299 RESID 88 (G): CA 44.930 44.930 44.652 0.278 RESID 89 (Q): N 118.410 118.410 120.387 -1.977 RESID 89 (Q): HA 4.860 4.860 3.896 0.964 RESID 89 (Q): CA 52.360 52.360 55.727 -3.367 RESID 89 (Q): CB 30.650 30.650 26.854 3.796 RESID 89 (Q): H 7.470 7.470 7.987 -0.517 RESID 90 (P): HA 4.520 4.520 4.609 -0.089 RESID 90 (P): CA 62.940 62.940 62.298 0.642 RESID 90 (P): CB 31.710 31.710 32.430 -0.720 RESID 91 (V): N 120.070 120.070 115.737 4.333 RESID 91 (V): HA 4.200 4.200 4.798 -0.598 RESID 91 (V): CA 62.090 62.090 58.737 3.353 RESID 91 (V): CB 33.740 33.740 31.934 1.806 RESID 91 (V): H 8.110 8.110 7.872 0.238 RESID 92 (P): HA 4.420 4.420 4.443 -0.023 RESID 92 (P): CA 61.770 61.770 62.399 -0.629 RESID 92 (P): CB 31.850 31.850 32.262 -0.412 RESID 93 (V): N 123.550 123.550 122.647 0.903 RESID 93 (V): HA 3.930 3.930 4.028 -0.098 RESID 93 (V): CA 62.560 62.560 62.232 0.328 RESID 93 (V): CB 32.400 32.400 32.468 -0.068 RESID 93 (V): H 8.790 8.790 8.296 0.494 RESID 94 (K): N 127.710 127.710 127.494 0.216 RESID 94 (K): CA 57.100 57.100 56.644 0.456 RESID 94 (K): CB 33.260 33.260 33.440 -0.180 RESID 94 (K): H 8.970 8.970 8.460 0.510 RESID 96 (R): HA 4.090 4.090 3.981 0.109 RESID 96 (R): CA 58.850 58.850 58.636 0.214 RESID 96 (R): CB 30.120 30.120 29.883 0.237 RESID 97 (E): N 115.180 115.180 116.630 -1.450 RESID 97 (E): HA 4.160 4.160 4.255 -0.095 RESID 97 (E): CA 58.800 58.800 57.905 0.895 RESID 97 (E): CB 30.040 30.040 30.267 -0.227 RESID 97 (E): H 7.040 7.040 8.079 -1.039 RESID 98 (M): N 112.910 112.910 118.239 -5.329 RESID 98 (M): HA 4.650 4.650 4.134 0.516 RESID 98 (M): CA 53.180 53.180 57.480 -4.300 RESID 98 (M): CB 30.440 30.440 32.292 -1.852 RESID 98 (M): H 7.410 7.410 7.872 -0.462 RESID 99 (R): N 120.580 120.580 121.596 -1.016 RESID 99 (R): HA 3.930 3.930 4.261 -0.331 RESID 99 (R): CA 62.380 62.380 61.746 0.634 RESID 99 (R): CB 28.580 28.580 28.337 0.243 RESID 99 (R): H 7.330 7.330 8.316 -0.986 RESID 100 (P): HA 3.870 3.870 4.269 -0.399 RESID 100 (P): CA 65.550 65.550 65.260 0.290 RESID 100 (P): CB 30.480 30.480 31.286 -0.806 RESID 101 (I): N 114.020 114.020 118.230 -4.210 RESID 101 (I): HA 3.250 3.250 3.878 -0.628 RESID 101 (I): CA 62.640 62.640 62.143 0.497 RESID 101 (I): CB 34.990 34.990 36.784 -1.794 RESID 101 (I): H 6.300 6.300 7.204 -0.904 RESID 102 (L): N 117.890 117.890 120.099 -2.209 RESID 102 (L): HA 3.720 3.720 3.813 -0.093 RESID 102 (L): CA 57.900 57.900 58.700 -0.800 RESID 102 (L): CB 41.350 41.350 40.930 0.420 RESID 102 (L): H 8.050 8.050 8.661 -0.611 RESID 103 (R): N 118.240 118.240 119.041 -0.801 RESID 103 (R): HA 4.420 4.420 4.120 0.300 RESID 103 (R): CA 60.080 60.080 59.149 0.931 RESID 103 (R): CB 30.460 30.460 29.738 0.722 RESID 103 (R): H 8.330 8.330 7.872 0.458 RESID 104 (L): N 121.960 121.960 119.459 2.501 RESID 104 (L): HA 4.100 4.100 4.117 -0.017 RESID 104 (L): CA 58.130 58.130 57.146 0.984 RESID 104 (L): CB 42.470 42.470 42.386 0.084 RESID 104 (L): H 8.550 8.550 7.386 1.164 RESID 105 (A): N 117.500 117.500 118.012 -0.512 RESID 105 (A): HA 4.480 4.480 4.320 0.160 RESID 105 (A): CA 52.210 52.210 52.405 -0.195 RESID 105 (A): CB 20.010 20.010 19.207 0.803 RESID 105 (A): H 7.810 7.810 8.040 -0.230 RESID 106 (G): N 105.720 105.720 106.733 -1.013 RESID 106 (G): CA 45.840 45.840 46.065 -0.225 RESID 106 (G): H 7.610 7.610 7.596 0.014 RESID 107 (L): N 118.210 118.210 119.383 -1.173 RESID 107 (L): HA 4.420 4.420 4.361 0.059 RESID 107 (L): CA 55.310 55.310 55.839 -0.529 RESID 107 (L): CB 43.160 43.160 42.707 0.453 RESID 107 (L): H 8.140 8.140 8.298 -0.158 RESID 108 (E): N 118.980 118.980 118.760 0.220 RESID 108 (E): HA 4.370 4.370 4.497 -0.127 RESID 108 (E): CA 55.640 55.640 54.775 0.865 RESID 108 (E): CB 33.760 33.760 32.900 0.860 RESID 108 (E): H 7.000 7.000 7.940 -0.940 RESID 109 (E): N 126.820 126.820 121.901 4.919 RESID 109 (E): H 8.650 8.650 8.592 0.058 RESID 110 (Y): N 117.680 117.680 121.686 -4.006 RESID 110 (Y): HA 4.830 4.830 4.881 -0.051 RESID 110 (Y): CA 56.080 56.080 56.470 -0.390 RESID 110 (Y): CB 39.420 39.420 39.593 -0.173 RESID 110 (Y): H 7.920 7.920 8.068 -0.148 RESID 111 (E): N 120.850 120.850 120.874 -0.024 RESID 111 (E): HA 4.430 4.430 4.300 0.130 RESID 111 (E): CA 54.840 54.840 56.319 -1.479 RESID 111 (E): CB 31.770 31.770 30.351 1.419 RESID 111 (E): H 8.500 8.500 8.718 -0.218 RESID 112 (E): N 125.130 125.130 116.892 8.238 RESID 112 (E): HA 4.330 4.330 4.433 -0.103 RESID 112 (E): CA 57.150 57.150 57.231 -0.081 RESID 112 (E): CB 30.920 30.920 30.599 0.321 RESID 112 (E): H 8.660 8.660 8.634 0.026 RESID 113 (K): N 125.310 125.310 115.827 9.483 RESID 113 (K): HA 4.540 4.540 4.744 -0.204 RESID 113 (K): CA 55.470 55.470 55.058 0.412 RESID 113 (K): CB 33.290 33.290 35.206 -1.916 RESID 113 (K): H 8.600 8.600 7.611 0.989 RESID 114 (K): N 120.070 120.070 122.517 -2.447 RESID 114 (K): HA 4.290 4.290 4.198 0.092 RESID 114 (K): CA 56.700 56.700 58.162 -1.462 RESID 114 (K): CB 33.650 33.650 33.422 0.228 RESID 114 (K): H 7.670 7.670 8.677 -1.007 RESID 115 (K): N 123.550 123.550 119.687 3.863 RESID 115 (K): HA 4.700 4.700 4.700 -0.000 RESID 115 (K): CA 53.880 53.880 53.547 0.333 RESID 115 (K): CB 33.340 33.340 32.775 0.565 RESID 115 (K): H 8.650 8.650 7.783 0.867 RESID 116 (P): HA 4.620 4.620 4.351 0.269 RESID 116 (P): CA 63.190 63.190 63.525 -0.335 RESID 116 (P): CB 33.720 33.720 31.883 1.837 RESID 117 (V): N 123.520 123.520 119.480 4.040 RESID 117 (V): HA 4.890 4.890 4.229 0.661 RESID 117 (V): CA 58.080 58.080 59.881 -1.801 RESID 117 (V): CB 34.620 34.620 33.303 1.317 RESID 117 (V): H 8.240 8.240 7.397 0.843 RESID 118 (K): N 126.560 126.560 126.397 0.163 RESID 118 (K): HA 4.500 4.500 4.135 0.365 RESID 118 (K): CA 55.410 55.410 57.043 -1.633 RESID 118 (K): CB 33.540 33.540 33.109 0.431 RESID 118 (K): H 9.140 9.140 8.335 0.805 RESID 119 (V): N 119.320 119.320 120.890 -1.570 RESID 119 (V): HA 4.150 4.150 4.298 -0.148 RESID 119 (V): CA 62.170 62.170 61.074 1.096 RESID 119 (V): CB 33.410 33.410 33.563 -0.153 RESID 119 (V): H 7.850 7.850 8.417 -0.567 RESID 120 (E): N 122.780 122.780 125.236 -2.456 RESID 120 (E): HA 4.280 4.280 4.927 -0.647 RESID 120 (E): CA 56.130 56.130 55.268 0.862 RESID 120 (E): CB 30.150 30.150 32.288 -2.138 RESID 120 (E): H 8.250 8.250 8.603 -0.353 RESID 121 (L): N 124.100 124.100 119.894 4.206 RESID 121 (L): HA 4.220 4.220 4.269 -0.049 RESID 121 (L): CA 55.410 55.410 54.926 0.484 RESID 121 (L): CB 42.390 42.390 43.446 -1.056 RESID 121 (L): H 8.150 8.150 8.430 -0.280 RESID 122 (G): CA 45.750 45.750 45.499 0.251 RESID 123 (F): N 117.520 117.520 118.166 -0.646 RESID 123 (F): HA 4.700 4.700 5.036 -0.336 RESID 123 (F): CA 57.200 57.200 54.529 2.671 RESID 123 (F): CB 42.130 42.130 40.541 1.589 RESID 123 (F): H 7.140 7.140 6.775 0.365 RESID 124 (K): N 120.210 120.210 120.597 -0.387 RESID 124 (K): HA 4.590 4.590 4.572 0.018 RESID 124 (K): CA 54.380 54.380 54.588 -0.208 RESID 124 (K): CB 35.890 35.890 36.457 -0.567 RESID 124 (K): H 8.910 8.910 8.546 0.364 RESID 125 (V): N 120.870 120.870 120.579 0.291 RESID 125 (V): HA 3.260 3.260 3.531 -0.271 RESID 125 (V): CA 65.800 65.800 65.284 0.516 RESID 125 (V): CB 31.390 31.390 31.237 0.153 RESID 125 (V): H 8.280 8.280 8.584 -0.304 RESID 126 (G): N 116.260 116.260 116.401 -0.141 RESID 126 (G): CA 44.670 44.670 44.973 -0.303 RESID 126 (G): H 8.930 8.930 9.414 -0.484 RESID 127 (D): N 121.210 121.210 121.990 -0.780 RESID 127 (D): HA 4.640 4.640 4.479 0.161 RESID 127 (D): CA 55.500 55.500 55.100 0.400 RESID 127 (D): CB 41.760 41.760 41.995 -0.235 RESID 127 (D): H 7.970 7.970 7.807 0.163 RESID 128 (M): N 120.470 120.470 121.018 -0.548 RESID 128 (M): HA 5.190 5.190 4.641 0.549 RESID 128 (M): CA 54.540 54.540 55.940 -1.400 RESID 128 (M): CB 33.620 33.620 34.333 -0.713 RESID 128 (M): H 8.650 8.650 8.437 0.213 RESID 129 (V): N 114.560 114.560 125.637 -11.077 RESID 129 (V): HA 5.110 5.110 4.652 0.458 RESID 129 (V): CA 58.300 58.300 59.613 -1.313 RESID 129 (V): CB 35.920 35.920 35.631 0.289 RESID 129 (V): H 8.880 8.880 9.176 -0.296 RESID 130 (K): N 120.350 120.350 125.807 -5.457 RESID 130 (K): HA 4.740 4.740 4.896 -0.156 RESID 130 (K): CA 54.570 54.570 54.781 -0.211 RESID 130 (K): CB 34.950 34.950 35.287 -0.337 RESID 130 (K): H 9.050 9.050 8.171 0.879 RESID 131 (I): N 127.180 127.180 123.277 3.903 RESID 131 (I): HA 4.330 4.330 4.044 0.286 RESID 131 (I): CA 62.590 62.590 62.611 -0.021 RESID 131 (I): CB 37.370 37.370 39.225 -1.855 RESID 131 (I): H 8.980 8.980 9.028 -0.048 RESID 132 (I): N 120.530 120.530 116.948 3.582 RESID 132 (I): HA 4.770 4.770 4.730 0.040 RESID 132 (I): CA 60.670 60.670 60.834 -0.164 RESID 132 (I): CB 39.030 39.030 40.590 -1.560 RESID 132 (I): H 8.670 8.670 8.437 0.233 RESID 133 (S): N 112.190 112.190 115.082 -2.892 RESID 133 (S): HA 4.910 4.910 4.793 0.117 RESID 133 (S): CA 56.580 56.580 57.617 -1.038 RESID 133 (S): CB 64.760 64.760 66.224 -1.464 RESID 133 (S): H 7.250 7.250 7.681 -0.431 RESID 134 (G): N 111.110 111.110 111.848 -0.738 RESID 134 (G): CA 44.850 44.850 44.854 -0.004 RESID 134 (G): H 9.220 9.220 8.988 0.232 RESID 135 (P): HA 3.380 3.380 3.995 -0.615 RESID 135 (P): CA 65.420 65.420 64.516 0.904 RESID 135 (P): CB 31.410 31.410 31.489 -0.079 RESID 136 (F): N 111.160 111.160 116.158 -4.998 RESID 136 (F): HA 4.000 4.000 4.742 -0.742 RESID 136 (F): CA 58.190 58.190 57.015 1.175 RESID 136 (F): CB 38.040 38.040 38.547 -0.507 RESID 136 (F): H 8.850 8.850 8.033 0.817 RESID 137 (E): N 120.490 120.490 120.887 -0.397 RESID 137 (E): HA 3.360 3.360 4.024 -0.664 RESID 137 (E): CA 58.850 58.850 58.731 0.119 RESID 137 (E): CB 30.110 30.110 29.674 0.436 RESID 137 (E): H 7.020 7.020 7.406 -0.386 RESID 138 (D): N 120.360 120.360 115.379 4.981 RESID 138 (D): HA 2.960 2.960 4.286 -1.326 RESID 138 (D): CA 58.280 58.280 55.574 2.707 RESID 138 (D): CB 40.260 40.260 39.180 1.080 RESID 138 (D): H 9.180 9.180 8.360 0.820 RESID 139 (F): N 120.410 120.410 121.000 -0.590 RESID 139 (F): HA 4.500 4.500 4.678 -0.178 RESID 139 (F): CA 59.230 59.230 56.243 2.987 RESID 139 (F): CB 39.830 39.830 41.642 -1.812 RESID 139 (F): H 8.550 8.550 7.615 0.935 RESID 140 (A): N 121.810 121.810 129.210 -7.400 RESID 140 (A): HA 5.450 5.450 4.399 1.051 RESID 140 (A): CA 50.380 50.380 52.066 -1.686 RESID 140 (A): CB 21.920 21.920 19.773 2.147 RESID 140 (A): H 8.300 8.300 8.936 -0.636 RESID 141 (G): N 105.320 105.320 109.053 -3.733 RESID 141 (G): CA 45.850 45.850 44.408 1.442 RESID 141 (G): H 8.760 8.760 9.000 -0.240 RESID 142 (V): N 117.750 117.750 120.088 -2.338 RESID 142 (V): HA 4.950 4.950 4.669 0.281 RESID 142 (V): CA 59.900 59.900 59.913 -0.013 RESID 142 (V): CB 35.140 35.140 34.746 0.394 RESID 142 (V): H 7.710 7.710 7.915 -0.205 RESID 143 (I): N 125.750 125.750 127.679 -1.929 RESID 143 (I): HA 3.830 3.830 4.060 -0.230 RESID 143 (I): CA 63.850 63.850 62.952 0.898 RESID 143 (I): CB 38.010 38.010 37.296 0.714 RESID 143 (I): H 8.950 8.950 9.111 -0.161 RESID 144 (K): N 129.890 129.890 129.997 -0.107 RESID 144 (K): HA 4.550 4.550 4.402 0.148 RESID 144 (K): CA 55.470 55.470 56.471 -1.002 RESID 144 (K): CB 33.700 33.700 34.252 -0.552 RESID 144 (K): H 9.460 9.460 9.130 0.330 RESID 145 (E): N 116.400 116.400 117.922 -1.522 RESID 145 (E): HA 4.510 4.510 4.554 -0.044 RESID 145 (E): CA 55.370 55.370 55.038 0.332 RESID 145 (E): CB 34.530 34.530 33.873 0.657 RESID 145 (E): H 7.690 7.690 7.795 -0.105 RESID 146 (I): N 121.680 121.680 120.977 0.703 RESID 146 (I): HA 4.390 4.390 4.453 -0.063 RESID 146 (I): CA 61.130 61.130 58.741 2.389 RESID 146 (I): CB 41.670 41.670 38.404 3.266 RESID 146 (I): H 8.600 8.600 8.674 -0.073 RESID 147 (D): N 126.170 126.170 129.225 -3.055 RESID 147 (D): HA 5.280 5.280 5.183 0.097 RESID 147 (D): CA 50.150 50.150 51.254 -1.104 RESID 147 (D): CB 42.160 42.160 41.825 0.335 RESID 147 (D): H 8.750 8.750 8.447 0.303 RESID 148 (P): HA 4.280 4.280 4.370 -0.090 RESID 148 (P): CA 64.430 64.430 63.026 1.403 RESID 148 (P): CB 32.390 32.390 32.514 -0.124 RESID 149 (E): N 118.410 118.410 114.748 3.662 RESID 149 (E): HA 4.200 4.200 4.060 0.140 RESID 149 (E): CA 59.100 59.100 58.260 0.840 RESID 149 (E): CB 29.750 29.750 28.502 1.248 RESID 149 (E): H 8.040 8.040 8.917 -0.877 RESID 150 (R): N 116.020 116.020 117.726 -1.706 RESID 150 (R): HA 4.290 4.290 4.555 -0.265 RESID 150 (R): CA 56.190 56.190 55.605 0.585 RESID 150 (R): CB 30.960 30.960 31.929 -0.969 RESID 150 (R): H 7.280 7.280 7.617 -0.337 RESID 151 (Q): N 114.990 114.990 115.371 -0.381 RESID 151 (Q): HA 3.590 3.590 3.914 -0.324 RESID 151 (Q): CA 57.040 57.040 56.406 0.634 RESID 151 (Q): CB 26.010 26.010 26.130 -0.120 RESID 151 (Q): H 7.890 7.890 8.088 -0.198 RESID 152 (E): N 113.990 113.990 119.558 -5.568 RESID 152 (E): HA 5.040 5.040 4.880 0.160 RESID 152 (E): CA 53.950 53.950 54.606 -0.656 RESID 152 (E): CB 35.060 35.060 33.481 1.579 RESID 152 (E): H 7.340 7.340 7.683 -0.343 RESID 153 (L): N 121.100 121.100 125.765 -4.665 RESID 153 (L): HA 4.830 4.830 4.686 0.144 RESID 153 (L): CA 52.880 52.880 52.942 -0.062 RESID 153 (L): CB 45.660 45.660 43.038 2.622 RESID 153 (L): H 9.300 9.300 8.147 1.153 RESID 154 (K): N 121.320 121.320 125.040 -3.720 RESID 154 (K): HA 4.940 4.940 4.383 0.557 RESID 154 (K): CA 55.500 55.500 56.700 -1.200 RESID 154 (K): CB 34.010 34.010 32.959 1.051 RESID 154 (K): H 8.460 8.460 8.501 -0.041 RESID 155 (V): N 127.860 127.860 123.665 4.195 RESID 155 (V): HA 4.550 4.550 5.007 -0.457 RESID 155 (V): CA 59.870 59.870 58.682 1.188 RESID 155 (V): CB 34.630 34.630 36.131 -1.501 RESID 155 (V): H 9.180 9.180 8.078 1.102 RESID 156 (N): N 125.400 125.400 124.996 0.404 RESID 156 (N): HA 5.160 5.160 5.000 0.160 RESID 156 (N): CA 51.840 51.840 51.940 -0.100 RESID 156 (N): CB 39.030 39.030 38.991 0.039 RESID 156 (N): H 8.780 8.780 8.662 0.118 RESID 157 (V): N 124.660 124.660 126.439 -1.779 RESID 157 (V): HA 4.550 4.550 4.076 0.474 RESID 157 (V): CA 60.210 60.210 61.818 -1.608 RESID 157 (V): CB 34.310 34.310 33.799 0.511 RESID 157 (V): H 8.640 8.640 8.517 0.123 RESID 158 (T): N 122.050 122.050 123.438 -1.388 RESID 158 (T): HA 4.910 4.910 5.160 -0.250 RESID 158 (T): CA 62.610 62.610 62.874 -0.264 RESID 158 (T): CB 68.790 68.790 69.250 -0.460 RESID 158 (T): H 8.940 8.940 8.598 0.342 RESID 159 (I): N 126.810 126.810 125.745 1.065 RESID 159 (I): HA 4.400 4.400 4.438 -0.038 RESID 159 (I): CA 60.610 60.610 60.515 0.095 RESID 159 (I): CB 40.440 40.440 41.203 -0.763 RESID 159 (I): H 8.650 8.650 8.661 -0.011 RESID 160 (F): N 124.300 124.300 121.189 3.111 RESID 160 (F): HA 4.510 4.510 4.287 0.223 RESID 160 (F): CA 57.650 57.650 57.974 -0.324 RESID 160 (F): CB 37.160 37.160 36.580 0.580 RESID 160 (F): H 8.820 8.820 8.998 -0.178 RESID 161 (G): N 103.930 103.930 103.683 0.247 RESID 161 (G): CA 45.840 45.840 45.766 0.074 RESID 161 (G): H 8.770 8.770 8.861 -0.091 RESID 162 (R): N 120.370 120.370 118.994 1.376 RESID 162 (R): HA 4.800 4.800 4.688 0.112 RESID 162 (R): CA 54.440 54.440 54.044 0.396 RESID 162 (R): CB 33.230 33.230 33.737 -0.507 RESID 162 (R): H 8.130 8.130 7.751 0.379 RESID 163 (E): N 124.060 124.060 121.618 2.442 RESID 163 (E): HA 4.630 4.630 4.789 -0.159 RESID 163 (E): CA 57.060 57.060 56.109 0.951 RESID 163 (E): CB 30.500 30.500 31.354 -0.854 RESID 163 (E): H 8.570 8.570 8.496 0.074 RESID 164 (T): N 124.450 124.450 120.288 4.162 RESID 164 (T): HA 4.760 4.760 4.648 0.112 RESID 164 (T): CA 59.940 59.940 59.729 0.211 RESID 164 (T): CB 72.470 72.470 69.952 2.518 RESID 164 (T): H 9.240 9.240 9.091 0.149 RESID 165 (P): HA 4.990 4.990 4.762 0.228 RESID 165 (P): CA 61.870 61.870 62.257 -0.387 RESID 165 (P): CB 32.190 32.190 32.472 -0.282 RESID 166 (V): N 123.880 123.880 122.991 0.889 RESID 166 (V): HA 3.980 3.980 4.258 -0.278 RESID 166 (V): CA 61.220 61.220 59.269 1.951 RESID 166 (V): CB 34.640 34.640 35.389 -0.749 RESID 166 (V): H 9.080 9.080 8.853 0.227 RESID 167 (V): N 126.090 126.090 126.482 -0.392 RESID 167 (V): HA 4.800 4.800 4.015 0.785 RESID 167 (V): CA 62.160 62.160 62.264 -0.104 RESID 167 (V): CB 31.990 31.990 31.607 0.383 RESID 167 (V): H 8.090 8.090 8.390 -0.300 RESID 168 (L): N 129.390 129.390 126.761 2.629 RESID 168 (L): HA 4.820 4.820 4.511 0.309 RESID 168 (L): CA 53.320 53.320 53.493 -0.173 RESID 168 (L): CB 45.750 45.750 45.147 0.603 RESID 168 (L): H 8.910 8.910 8.054 0.856 RESID 169 (H): N 122.080 122.080 119.715 2.365 RESID 169 (H): HA 4.960 4.960 4.756 0.204 RESID 169 (H): CA 57.680 57.680 56.307 1.373 RESID 169 (H): CB 32.810 32.810 30.344 2.466 RESID 169 (H): H 9.530 9.530 9.495 0.035 RESID 170 (V): N 120.580 120.580 125.090 -4.510 RESID 170 (V): HA 3.640 3.640 3.694 -0.054 RESID 170 (V): CA 65.250 65.250 65.463 -0.213 RESID 170 (V): CB 31.630 31.630 31.438 0.192 RESID 170 (V): H 7.340 7.340 8.068 -0.728 RESID 171 (S): N 115.320 115.320 112.028 3.292 RESID 171 (S): HA 4.460 4.460 4.320 0.140 RESID 171 (S): CA 60.240 60.240 60.484 -0.244 RESID 171 (S): CB 64.180 64.180 62.682 1.498 RESID 171 (S): H 8.680 8.680 8.519 0.161 RESID 172 (E): N 119.030 119.030 120.771 -1.741 RESID 172 (E): HA 4.300 4.300 4.409 -0.109 RESID 172 (E): CA 57.180 57.180 56.951 0.229 RESID 172 (E): CB 31.500 31.500 30.718 0.782 RESID 172 (E): H 8.290 8.290 7.957 0.333 RESID 173 (V): N 108.830 108.830 111.024 -2.194 RESID 173 (V): HA 5.510 5.510 4.750 0.760 RESID 173 (V): CA 58.440 58.440 59.309 -0.870 RESID 173 (V): CB 36.250 36.250 35.326 0.924 RESID 173 (V): H 7.240 7.240 7.491 -0.251 RESID 174 (E): N 118.050 118.050 117.255 0.795 RESID 174 (E): HA 4.810 4.810 4.811 -0.001 RESID 174 (E): CA 54.810 54.810 54.503 0.307 RESID 174 (E): CB 34.430 34.430 33.636 0.794 RESID 174 (E): H 8.900 8.900 8.233 0.667 RESID 175 (K): N 124.160 124.160 120.838 3.322 RESID 175 (K): HA 4.460 4.460 4.373 0.087 RESID 175 (K): CA 58.020 58.020 56.888 1.132 RESID 175 (K): CB 33.560 33.560 33.073 0.487 RESID 175 (K): H 8.960 8.960 8.876 0.084 RESID 176 (I): N 124.620 124.620 114.478 10.142 RESID 176 (I): HA 4.220 4.220 3.649 0.571 RESID 176 (I): CA 61.780 61.780 64.149 -2.369 RESID 176 (I): CB 39.030 39.030 36.557 2.473 RESID 176 (I): H 8.140 8.140 8.229 -0.089 N HA C CA CB H RESID 5 (K): ----- -0.254 ----- 0.914 0.542 ----- RESID 6 (K): 1.493 -0.038 ----- 0.733 0.370 -0.292 RESID 7 (W): 1.326 0.040 ----- 0.967 0.399 0.153 RESID 8 (Y): -0.931 -0.310 ----- 1.211 -0.177 -0.033 RESID 9 (I): -1.038 -0.882 ----- 0.750 -0.247 0.346 RESID 10 (V): 1.122 -1.014 ----- 0.888 -1.410 0.532 RESID 11 (L): -3.086 -0.059 ----- -0.727 2.477 -0.857 RESID 12 (T): 1.216 -0.301 ----- -0.377 -0.119 0.430 RESID 13 (M): 0.209 -0.427 ----- 1.377 -1.585 -0.454 RESID 14 (S): ----- 0.082 ----- -0.172 -0.593 ----- RESID 15 (G): 1.448 ----- ----- 0.295 ----- 0.466 RESID 16 (Y): 0.379 -0.218 ----- 1.142 -0.299 -0.233 RESID 17 (E): 1.014 -0.291 ----- 2.483 0.295 1.737 RESID 18 (E): -1.821 -0.215 ----- 1.332 -0.527 0.169 RESID 19 (K): 0.805 0.126 ----- -0.716 -0.462 0.233 RESID 20 (V): 0.266 0.020 ----- 0.945 -0.360 -0.191 RESID 21 (K): -0.010 -0.065 ----- 0.695 1.348 -0.424 RESID 22 (E): -1.923 0.179 ----- -0.417 0.443 0.186 RESID 23 (N): -1.151 0.004 ----- -0.139 0.778 -0.045 RESID 24 (I): 0.239 0.040 ----- 1.107 0.508 0.355 RESID 25 (E): -1.145 0.071 ----- 0.678 -0.021 0.300 RESID 26 (K): -0.094 0.046 ----- 0.172 0.034 0.744 RESID 27 (K): 0.916 0.223 ----- -0.021 0.453 -0.305 RESID 28 (V): 4.606 -0.187 ----- 1.813 -0.092 0.740 RESID 29 (E): -2.452 0.059 ----- -0.253 0.307 0.090 RESID 30 (A): -0.251 0.063 ----- 0.172 0.223 0.185 RESID 31 (T): -1.672 0.157 ----- 0.622 1.285 0.570 RESID 32 (G): ----- ----- ----- 0.461 ----- ----- RESID 33 (I): -1.738 0.192 ----- 1.981 2.009 0.061 RESID 34 (K): -1.886 -0.119 ----- 0.868 0.728 -0.100 RESID 35 (N): ----- -0.180 ----- 0.383 -0.467 ----- RESID 36 (L): 0.578 -0.122 ----- 0.787 0.225 0.179 RESID 37 (V): -1.510 0.077 ----- -0.117 1.328 0.186 RESID 38 (G): 1.838 ----- ----- 0.847 ----- 0.086 RESID 39 (R): 6.279 -0.274 ----- 1.669 0.694 0.681 RESID 40 (I): -3.843 0.789 ----- 0.127 1.160 -0.527 RESID 41 (V): 1.032 -0.027 ----- 0.675 -0.148 0.349 RESID 42 (I): 3.301 0.003 ----- 0.083 -0.065 0.154 RESID 43 (P): ----- -0.040 ----- -2.169 -0.183 ----- RESID 44 (I): 8.582 0.381 ----- -1.896 3.383 0.810 RESID 45 (R): 0.217 0.212 ----- -1.405 0.944 0.754 RESID 52 (S): ----- -0.104 ----- 0.800 -1.489 ----- RESID 53 (E): -2.598 0.112 ----- -1.413 1.615 -0.753 RESID 54 (K): 8.380 0.367 ----- 0.279 1.927 0.713 RESID 55 (L): 4.446 -0.115 ----- 0.767 0.990 -0.496 RESID 56 (F): 0.928 -0.001 ----- -0.470 -1.291 1.266 RESID 57 (P): ----- -0.135 ----- 0.746 -0.188 ----- RESID 58 (G): 2.756 ----- ----- -0.395 ----- 1.964 RESID 59 (Y): -2.191 0.322 ----- -2.839 -0.771 0.159 RESID 60 (V): -0.367 0.025 ----- 2.076 -0.529 0.535 RESID 61 (F): 3.208 -0.274 ----- 1.844 -1.214 0.197 RESID 62 (V): 0.898 0.530 ----- 1.164 -0.382 0.214 RESID 63 (E): 6.012 -0.461 ----- -0.578 -0.623 0.237 RESID 64 (M): -0.788 0.349 ----- 1.225 -1.724 0.716 RESID 65 (I): 3.561 -0.545 ----- 0.697 -0.985 -0.091 RESID 66 (M): -2.724 0.241 ----- -2.172 -1.828 -0.408 RESID 67 (N): 0.896 -0.066 ----- -0.690 -3.171 0.433 RESID 68 (D): ----- -0.058 ----- 0.534 0.066 ----- RESID 69 (E): 0.448 0.092 ----- 0.907 -0.021 0.354 RESID 70 (A): 1.209 -0.257 ----- 0.563 2.341 0.396 RESID 71 (Y): -0.437 -0.202 ----- 2.306 1.749 0.868 RESID 72 (N): -1.880 -0.070 ----- 0.374 0.643 0.479 RESID 73 (F): 3.730 -0.403 ----- 0.824 0.475 0.536 RESID 74 (V): -3.526 -0.117 ----- -1.169 0.846 -1.050 RESID 75 (R): -2.995 -0.461 ----- -0.848 -0.746 -0.305 RESID 76 (S): -2.683 -0.089 ----- -0.157 0.436 -0.431 RESID 77 (V): 2.688 -0.174 ----- -0.412 -0.074 -0.872 RESID 78 (P): ----- -0.388 ----- 0.932 -0.616 ----- RESID 79 (Y): -3.747 -0.240 ----- 1.069 -0.882 -0.416 RESID 80 (V): 1.803 -0.650 ----- 1.921 -0.933 0.244 RESID 81 (M): 1.566 0.022 ----- 0.881 0.907 0.337 RESID 82 (G): 0.634 ----- ----- -0.051 ----- 0.008 RESID 83 (F): -0.644 0.233 ----- 0.810 0.316 0.857 RESID 84 (V): 1.557 -0.129 ----- 3.456 0.277 0.421 RESID 85 (S): 3.590 0.519 ----- 1.170 2.717 0.391 RESID 86 (S): -2.290 0.673 ----- -2.159 0.658 -0.299 RESID 88 (G): ----- ----- ----- 0.278 ----- ----- RESID 89 (Q): -1.977 0.964 ----- -3.367 3.796 -0.517 RESID 90 (P): ----- -0.089 ----- 0.642 -0.720 ----- RESID 91 (V): 4.333 -0.598 ----- 3.353 1.806 0.238 RESID 92 (P): ----- -0.023 ----- -0.629 -0.412 ----- RESID 93 (V): 0.903 -0.098 ----- 0.328 -0.068 0.494 RESID 94 (K): 0.216 ----- ----- 0.456 -0.180 0.510 RESID 96 (R): ----- 0.109 ----- 0.214 0.237 ----- RESID 97 (E): -1.450 -0.095 ----- 0.895 -0.227 -1.039 RESID 98 (M): -5.329 0.516 ----- -4.300 -1.852 -0.462 RESID 99 (R): -1.016 -0.331 ----- 0.634 0.243 -0.986 RESID 100 (P): ----- -0.399 ----- 0.290 -0.806 ----- RESID 101 (I): -4.210 -0.628 ----- 0.497 -1.794 -0.904 RESID 102 (L): -2.209 -0.093 ----- -0.800 0.420 -0.611 RESID 103 (R): -0.801 0.300 ----- 0.931 0.722 0.458 RESID 104 (L): 2.501 -0.017 ----- 0.984 0.084 1.164 RESID 105 (A): -0.512 0.160 ----- -0.195 0.803 -0.230 RESID 106 (G): -1.013 ----- ----- -0.225 ----- 0.014 RESID 107 (L): -1.173 0.059 ----- -0.529 0.453 -0.158 RESID 108 (E): 0.220 -0.127 ----- 0.865 0.860 -0.940 RESID 109 (E): 4.919 ----- ----- ----- ----- 0.058 RESID 110 (Y): -4.006 -0.051 ----- -0.390 -0.173 -0.148 RESID 111 (E): -0.024 0.130 ----- -1.479 1.419 -0.218 RESID 112 (E): 8.238 -0.103 ----- -0.081 0.321 0.026 RESID 113 (K): 9.483 -0.204 ----- 0.412 -1.916 0.989 RESID 114 (K): -2.447 0.092 ----- -1.462 0.228 -1.007 RESID 115 (K): 3.863 -0.000 ----- 0.333 0.565 0.867 RESID 116 (P): ----- 0.269 ----- -0.335 1.837 ----- RESID 117 (V): 4.040 0.661 ----- -1.801 1.317 0.843 RESID 118 (K): 0.163 0.365 ----- -1.633 0.431 0.805 RESID 119 (V): -1.570 -0.148 ----- 1.096 -0.153 -0.567 RESID 120 (E): -2.456 -0.647 ----- 0.862 -2.138 -0.353 RESID 121 (L): 4.206 -0.049 ----- 0.484 -1.056 -0.280 RESID 122 (G): ----- ----- ----- 0.251 ----- ----- RESID 123 (F): -0.646 -0.336 ----- 2.671 1.589 0.365 RESID 124 (K): -0.387 0.018 ----- -0.208 -0.567 0.364 RESID 125 (V): 0.291 -0.271 ----- 0.516 0.153 -0.304 RESID 126 (G): -0.141 ----- ----- -0.303 ----- -0.484 RESID 127 (D): -0.780 0.161 ----- 0.400 -0.235 0.163 RESID 128 (M): -0.548 0.549 ----- -1.400 -0.713 0.213 RESID 129 (V): -11.077 0.458 ----- -1.313 0.289 -0.296 RESID 130 (K): -5.457 -0.156 ----- -0.211 -0.337 0.879 RESID 131 (I): 3.903 0.286 ----- -0.021 -1.855 -0.048 RESID 132 (I): 3.582 0.040 ----- -0.164 -1.560 0.233 RESID 133 (S): -2.892 0.117 ----- -1.038 -1.464 -0.431 RESID 134 (G): -0.738 ----- ----- -0.004 ----- 0.232 RESID 135 (P): ----- -0.615 ----- 0.904 -0.079 ----- RESID 136 (F): -4.998 -0.742 ----- 1.175 -0.507 0.817 RESID 137 (E): -0.397 -0.664 ----- 0.119 0.436 -0.386 RESID 138 (D): 4.981 -1.326 ----- 2.707 1.080 0.820 RESID 139 (F): -0.590 -0.178 ----- 2.987 -1.812 0.935 RESID 140 (A): -7.400 1.051 ----- -1.686 2.147 -0.636 RESID 141 (G): -3.733 ----- ----- 1.442 ----- -0.240 RESID 142 (V): -2.338 0.281 ----- -0.013 0.394 -0.205 RESID 143 (I): -1.929 -0.230 ----- 0.898 0.714 -0.161 RESID 144 (K): -0.107 0.148 ----- -1.002 -0.552 0.330 RESID 145 (E): -1.522 -0.044 ----- 0.332 0.657 -0.105 RESID 146 (I): 0.703 -0.063 ----- 2.389 3.266 -0.073 RESID 147 (D): -3.055 0.097 ----- -1.104 0.335 0.303 RESID 148 (P): ----- -0.090 ----- 1.403 -0.124 ----- RESID 149 (E): 3.662 0.140 ----- 0.840 1.248 -0.877 RESID 150 (R): -1.706 -0.265 ----- 0.585 -0.969 -0.337 RESID 151 (Q): -0.381 -0.324 ----- 0.634 -0.120 -0.198 RESID 152 (E): -5.568 0.160 ----- -0.656 1.579 -0.343 RESID 153 (L): -4.665 0.144 ----- -0.062 2.622 1.153 RESID 154 (K): -3.720 0.557 ----- -1.200 1.051 -0.041 RESID 155 (V): 4.195 -0.457 ----- 1.188 -1.501 1.102 RESID 156 (N): 0.404 0.160 ----- -0.100 0.039 0.118 RESID 157 (V): -1.779 0.474 ----- -1.608 0.511 0.123 RESID 158 (T): -1.388 -0.250 ----- -0.264 -0.460 0.342 RESID 159 (I): 1.065 -0.038 ----- 0.095 -0.763 -0.011 RESID 160 (F): 3.111 0.223 ----- -0.324 0.580 -0.178 RESID 161 (G): 0.247 ----- ----- 0.074 ----- -0.091 RESID 162 (R): 1.376 0.112 ----- 0.396 -0.507 0.379 RESID 163 (E): 2.442 -0.159 ----- 0.951 -0.854 0.074 RESID 164 (T): 4.162 0.112 ----- 0.211 2.518 0.149 RESID 165 (P): ----- 0.228 ----- -0.387 -0.282 ----- RESID 166 (V): 0.889 -0.278 ----- 1.951 -0.749 0.227 RESID 167 (V): -0.392 0.785 ----- -0.104 0.383 -0.300 RESID 168 (L): 2.629 0.309 ----- -0.173 0.603 0.856 RESID 169 (H): 2.365 0.204 ----- 1.373 2.466 0.035 RESID 170 (V): -4.510 -0.054 ----- -0.213 0.192 -0.728 RESID 171 (S): 3.292 0.140 ----- -0.244 1.498 0.161 RESID 172 (E): -1.741 -0.109 ----- 0.229 0.782 0.333 RESID 173 (V): -2.194 0.760 ----- -0.870 0.924 -0.251 RESID 174 (E): 0.795 -0.001 ----- 0.307 0.794 0.667 RESID 175 (K): 3.322 0.087 ----- 1.132 0.487 0.084 RESID 176 (I): 10.142 0.571 ----- -2.369 2.473 -0.089 DATA CS_STAT_INFO N RMS: 3.194 ppm Count: 145 Average Difference: -0.189 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 174 Average Difference: -0.010 +/- 0.382 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: 1.210 ppm Count: 164 Average Difference: -0.218 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 152 Average Difference: -0.211 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 145 Average Difference: -0.110 +/- 0.548 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.286 0.014 RESID 2 (A): CA 52.580 52.580 53.735 -1.155 RESID 2 (A): CB 19.520 19.520 18.752 0.768 RESID 5 (K): HA 4.020 4.020 4.431 -0.411 RESID 5 (K): CA 57.010 57.010 55.905 1.105 RESID 5 (K): CB 34.070 34.070 33.637 0.433 RESID 6 (K): N 121.780 121.780 121.827 -0.047 RESID 6 (K): HA 4.610 4.610 4.636 -0.026 RESID 6 (K): CA 54.380 54.380 54.279 0.101 RESID 6 (K): CB 36.280 36.280 36.172 0.108 RESID 6 (K): H 8.200 8.200 8.283 -0.083 RESID 7 (W): N 119.830 119.830 118.676 1.154 RESID 7 (W): HA 5.050 5.050 5.155 -0.105 RESID 7 (W): CA 57.360 57.360 56.536 0.824 RESID 7 (W): CB 31.110 31.110 30.963 0.147 RESID 7 (W): H 8.560 8.560 8.460 0.100 RESID 8 (Y): N 119.950 119.950 120.811 -0.861 RESID 8 (Y): HA 4.730 4.730 5.058 -0.328 RESID 8 (Y): CA 57.200 57.200 56.176 1.024 RESID 8 (Y): CB 42.050 42.050 42.256 -0.206 RESID 8 (Y): H 9.240 9.240 9.537 -0.297 RESID 9 (I): N 119.610 119.610 121.353 -1.743 RESID 9 (I): HA 4.100 4.100 4.981 -0.881 RESID 9 (I): CA 61.320 61.320 60.523 0.797 RESID 9 (I): CB 38.620 38.620 38.542 0.078 RESID 9 (I): H 9.270 9.270 8.999 0.271 RESID 10 (V): N 128.380 128.380 127.313 1.067 RESID 10 (V): HA 3.800 3.800 4.472 -0.672 RESID 10 (V): CA 61.420 61.420 61.700 -0.280 RESID 10 (V): CB 32.900 32.900 32.882 0.018 RESID 10 (V): H 9.000 9.000 8.777 0.223 RESID 11 (L): N 125.330 125.330 126.756 -1.426 RESID 11 (L): HA 5.080 5.080 5.193 -0.113 RESID 11 (L): CA 53.040 53.040 53.502 -0.462 RESID 11 (L): CB 44.240 44.240 42.325 1.915 RESID 11 (L): H 8.190 8.190 8.568 -0.378 RESID 12 (T): N 116.620 116.620 113.951 2.669 RESID 12 (T): HA 4.750 4.750 4.627 0.123 RESID 12 (T): CA 59.740 59.740 61.063 -1.323 RESID 12 (T): CB 70.740 70.740 71.232 -0.492 RESID 12 (T): H 9.150 9.150 8.275 0.875 RESID 13 (M): N 120.640 120.640 121.714 -1.074 RESID 13 (M): HA 4.380 4.380 4.898 -0.518 RESID 13 (M): CA 55.650 55.650 54.722 0.928 RESID 13 (M): CB 33.480 33.480 34.274 -0.794 RESID 13 (M): H 8.280 8.280 8.946 -0.666 RESID 14 (S): HA 4.240 4.240 4.193 0.047 RESID 14 (S): CA 60.050 60.050 59.574 0.476 RESID 14 (S): CB 62.840 62.840 63.373 -0.533 RESID 15 (G): N 116.580 116.580 112.618 3.962 RESID 15 (G): CA 45.310 45.310 45.361 -0.051 RESID 15 (G): H 9.150 9.150 8.608 0.542 RESID 16 (Y): N 119.700 119.700 119.586 0.114 RESID 16 (Y): HA 4.450 4.450 4.589 -0.139 RESID 16 (Y): CA 58.600 58.600 57.990 0.610 RESID 16 (Y): CB 38.030 38.030 38.730 -0.700 RESID 16 (Y): H 8.000 8.000 8.407 -0.407 RESID 17 (E): N 123.180 123.180 121.894 1.286 RESID 17 (E): HA 3.600 3.600 3.846 -0.246 RESID 17 (E): CA 62.540 62.540 60.816 1.724 RESID 17 (E): CB 28.630 28.630 28.585 0.045 RESID 17 (E): H 10.430 10.430 8.664 1.766 RESID 18 (E): N 116.360 116.360 117.696 -1.336 RESID 18 (E): HA 3.810 3.810 4.053 -0.243 RESID 18 (E): CA 60.820 60.820 59.313 1.507 RESID 18 (E): CB 28.410 28.410 29.074 -0.664 RESID 18 (E): H 9.090 9.090 8.910 0.180 RESID 19 (K): N 119.760 119.760 119.453 0.307 RESID 19 (K): HA 4.170 4.170 4.073 0.097 RESID 19 (K): CA 58.390 58.390 58.983 -0.593 RESID 19 (K): CB 31.870 31.870 32.329 -0.459 RESID 19 (K): H 7.460 7.460 7.800 -0.340 RESID 20 (V): N 121.290 121.290 121.718 -0.428 RESID 20 (V): HA 3.680 3.680 3.785 -0.105 RESID 20 (V): CA 68.080 68.080 66.976 1.104 RESID 20 (V): CB 31.380 31.380 31.765 -0.385 RESID 20 (V): H 8.310 8.310 8.416 -0.106 RESID 21 (K): N 119.620 119.620 119.817 -0.197 RESID 21 (K): HA 3.860 3.860 3.908 -0.048 RESID 21 (K): CA 60.830 60.830 60.088 0.742 RESID 21 (K): CB 33.590 33.590 32.273 1.317 RESID 21 (K): H 7.860 7.860 8.219 -0.359 RESID 22 (E): N 116.940 116.940 119.110 -2.170 RESID 22 (E): HA 4.200 4.200 4.008 0.192 RESID 22 (E): CA 59.100 59.100 59.457 -0.357 RESID 22 (E): CB 30.000 30.000 29.477 0.523 RESID 22 (E): H 8.160 8.160 7.775 0.385 RESID 23 (N): N 117.540 117.540 118.329 -0.789 RESID 23 (N): HA 4.530 4.530 4.530 -0.000 RESID 23 (N): CA 56.150 56.150 56.264 -0.114 RESID 23 (N): CB 39.050 39.050 38.823 0.227 RESID 23 (N): H 8.540 8.540 8.256 0.284 RESID 24 (I): N 121.520 121.520 120.224 1.296 RESID 24 (I): HA 3.660 3.660 3.644 0.016 RESID 24 (I): CA 67.060 67.060 65.489 1.571 RESID 24 (I): CB 38.130 38.130 37.903 0.227 RESID 24 (I): H 8.800 8.800 7.805 0.995 RESID 25 (E): N 118.660 118.660 121.121 -2.461 RESID 25 (E): HA 3.890 3.890 3.911 -0.021 RESID 25 (E): CA 60.510 60.510 59.686 0.824 RESID 25 (E): CB 29.360 29.360 29.265 0.095 RESID 25 (E): H 8.290 8.290 7.933 0.357 RESID 26 (K): N 118.220 118.220 118.245 -0.025 RESID 26 (K): HA 4.200 4.200 4.116 0.084 RESID 26 (K): CA 59.100 59.100 58.930 0.170 RESID 26 (K): CB 32.570 32.570 32.548 0.022 RESID 26 (K): H 8.650 8.650 7.962 0.688 RESID 27 (K): N 121.810 121.810 121.061 0.749 RESID 27 (K): HA 4.260 4.260 4.050 0.210 RESID 27 (K): CA 59.520 59.520 59.490 0.030 RESID 27 (K): CB 32.950 32.950 32.326 0.624 RESID 27 (K): H 8.000 8.000 8.004 -0.004 RESID 28 (V): N 122.370 122.370 117.131 5.239 RESID 28 (V): HA 3.660 3.660 4.088 -0.428 RESID 28 (V): CA 67.060 67.060 65.558 1.502 RESID 28 (V): CB 31.940 31.940 32.124 -0.184 RESID 28 (V): H 8.710 8.710 8.083 0.627 RESID 29 (E): N 118.960 118.960 121.464 -2.504 RESID 29 (E): HA 4.050 4.050 4.041 0.009 RESID 29 (E): CA 59.150 59.150 59.166 -0.016 RESID 29 (E): CB 29.850 29.850 29.118 0.732 RESID 29 (E): H 7.640 7.640 7.549 0.091 RESID 30 (A): N 119.820 119.820 122.535 -2.715 RESID 30 (A): HA 4.260 4.260 4.150 0.110 RESID 30 (A): CA 54.570 54.570 55.207 -0.637 RESID 30 (A): CB 19.290 19.290 18.587 0.703 RESID 30 (A): H 8.250 8.250 8.258 -0.008 RESID 31 (T): N 106.190 106.190 107.886 -1.696 RESID 31 (T): HA 4.400 4.400 4.371 0.029 RESID 31 (T): CA 62.780 62.780 61.096 1.685 RESID 31 (T): CB 71.500 71.500 69.121 2.378 RESID 31 (T): H 7.970 7.970 7.635 0.335 RESID 32 (G): CA 46.330 46.330 46.290 0.040 RESID 33 (I): N 119.090 119.090 120.423 -1.333 RESID 33 (I): HA 4.230 4.230 3.963 0.267 RESID 33 (I): CA 61.220 61.220 60.695 0.525 RESID 33 (I): CB 37.120 37.120 36.170 0.950 RESID 33 (I): H 7.490 7.490 7.878 -0.388 RESID 34 (K): N 123.550 123.550 124.791 -1.241 RESID 34 (K): HA 4.270 4.270 4.370 -0.100 RESID 34 (K): CA 57.300 57.300 56.897 0.403 RESID 34 (K): CB 33.170 33.170 31.978 1.192 RESID 34 (K): H 7.880 7.880 7.722 0.158 RESID 35 (N): HA 4.540 4.540 4.800 -0.260 RESID 35 (N): CA 54.190 54.190 53.859 0.331 RESID 35 (N): CB 37.990 37.990 38.922 -0.932 RESID 36 (L): N 117.980 117.980 119.118 -1.138 RESID 36 (L): HA 4.370 4.370 4.346 0.024 RESID 36 (L): CA 56.410 56.410 56.456 -0.047 RESID 36 (L): CB 43.880 43.880 43.100 0.780 RESID 36 (L): H 7.640 7.640 7.532 0.108 RESID 37 (V): N 116.140 116.140 117.008 -0.868 RESID 37 (V): HA 4.310 4.310 4.116 0.194 RESID 37 (V): CA 61.400 61.400 61.426 -0.026 RESID 37 (V): CB 34.360 34.360 33.378 0.982 RESID 37 (V): H 7.430 7.430 7.159 0.271 RESID 38 (G): N 116.760 116.760 114.274 2.486 RESID 38 (G): CA 44.770 44.770 44.096 0.674 RESID 38 (G): H 9.100 9.100 8.872 0.228 RESID 39 (R): N 126.690 126.690 120.589 6.101 RESID 39 (R): HA 4.220 4.220 4.526 -0.306 RESID 39 (R): CA 57.320 57.320 55.732 1.588 RESID 39 (R): CB 32.400 32.400 31.915 0.485 RESID 39 (R): H 8.600 8.600 7.897 0.703 RESID 40 (I): N 117.670 117.670 122.454 -4.784 RESID 40 (I): HA 5.310 5.310 4.453 0.857 RESID 40 (I): CA 60.750 60.750 60.629 0.121 RESID 40 (I): CB 41.290 41.290 39.685 1.605 RESID 40 (I): H 7.920 7.920 8.455 -0.535 RESID 41 (V): N 125.420 125.420 123.980 1.440 RESID 41 (V): HA 4.640 4.640 4.591 0.049 RESID 41 (V): CA 61.130 61.130 60.712 0.418 RESID 41 (V): CB 36.670 36.670 35.793 0.877 RESID 41 (V): H 9.720 9.720 9.254 0.466 RESID 42 (I): N 125.680 125.680 120.319 5.361 RESID 42 (I): HA 4.820 4.820 4.747 0.073 RESID 42 (I): CA 58.340 58.340 58.765 -0.425 RESID 42 (I): CB 40.300 40.300 41.195 -0.895 RESID 42 (I): H 8.610 8.610 8.471 0.139 RESID 43 (P): HA 4.600 4.600 4.555 0.045 RESID 43 (P): CA 63.130 63.130 64.639 -1.509 RESID 43 (P): CB 31.770 31.770 32.232 -0.462 RESID 44 (I): N 123.410 123.410 120.223 3.187 RESID 44 (I): HA 4.750 4.750 3.669 1.081 RESID 44 (I): CA 59.740 59.740 64.210 -4.470 RESID 44 (I): CB 41.360 41.360 37.866 3.494 RESID 44 (I): H 8.530 8.530 7.963 0.567 RESID 45 (R): N 122.390 122.390 118.726 3.664 RESID 45 (R): HA 4.380 4.380 4.023 0.357 RESID 45 (R): CA 56.360 56.360 57.636 -1.276 RESID 45 (R): CB 31.700 31.700 30.585 1.115 RESID 45 (R): H 8.440 8.440 7.443 0.997 RESID 52 (S): HA 4.510 4.510 4.687 -0.177 RESID 52 (S): CA 58.340 58.340 58.091 0.249 RESID 52 (S): CB 64.070 64.070 64.392 -0.322 RESID 53 (E): N 122.640 122.640 124.659 -2.019 RESID 53 (E): HA 4.430 4.430 4.371 0.059 RESID 53 (E): CA 55.810 55.810 57.029 -1.219 RESID 53 (E): CB 31.680 31.680 30.755 0.925 RESID 53 (E): H 8.200 8.200 8.211 -0.011 RESID 54 (K): N 123.670 123.670 116.866 6.804 RESID 54 (K): HA 4.390 4.390 4.141 0.249 RESID 54 (K): CA 56.710 56.710 56.242 0.468 RESID 54 (K): CB 32.040 32.040 30.800 1.240 RESID 54 (K): H 8.480 8.480 7.789 0.691 RESID 55 (L): N 124.190 124.190 120.054 4.136 RESID 55 (L): HA 3.850 3.850 3.568 0.282 RESID 55 (L): CA 57.230 57.230 57.372 -0.142 RESID 55 (L): CB 43.730 43.730 42.181 1.549 RESID 55 (L): H 7.450 7.450 7.936 -0.486 RESID 56 (F): N 115.250 115.250 110.424 4.826 RESID 56 (F): HA 4.760 4.760 4.807 -0.047 RESID 56 (F): CA 53.950 53.950 54.338 -0.388 RESID 56 (F): CB 39.520 39.520 39.964 -0.444 RESID 56 (F): H 8.940 8.940 7.463 1.477 RESID 57 (P): HA 4.230 4.230 4.299 -0.069 RESID 57 (P): CA 64.460 64.460 63.202 1.258 RESID 57 (P): CB 31.570 31.570 32.279 -0.709 RESID 58 (G): N 114.370 114.370 109.492 4.878 RESID 58 (G): CA 45.470 45.470 45.787 -0.317 RESID 58 (G): H 10.660 10.660 8.640 2.020 RESID 59 (Y): N 118.230 118.230 121.123 -2.893 RESID 59 (Y): HA 5.220 5.220 4.621 0.599 RESID 59 (Y): CA 54.540 54.540 58.131 -3.591 RESID 59 (Y): CB 39.190 39.190 39.247 -0.057 RESID 59 (Y): H 7.760 7.760 7.560 0.200 RESID 60 (V): N 120.900 120.900 122.463 -1.563 RESID 60 (V): HA 4.180 4.180 4.116 0.064 RESID 60 (V): CA 62.380 62.380 60.347 2.033 RESID 60 (V): CB 34.570 34.570 35.321 -0.751 RESID 60 (V): H 8.790 8.790 8.178 0.612 RESID 61 (F): N 127.100 127.100 124.938 2.162 RESID 61 (F): HA 5.090 5.090 5.528 -0.438 RESID 61 (F): CA 58.240 58.240 56.720 1.520 RESID 61 (F): CB 39.400 39.400 41.028 -1.628 RESID 61 (F): H 8.490 8.490 8.420 0.070 RESID 62 (V): N 123.500 123.500 122.073 1.427 RESID 62 (V): HA 4.950 4.950 4.551 0.399 RESID 62 (V): CA 61.300 61.300 59.942 1.358 RESID 62 (V): CB 35.450 35.450 36.673 -1.223 RESID 62 (V): H 9.430 9.430 9.436 -0.006 RESID 63 (E): N 132.530 132.530 128.763 3.767 RESID 63 (E): HA 4.390 4.390 4.952 -0.562 RESID 63 (E): CA 53.970 53.970 54.425 -0.455 RESID 63 (E): CB 29.750 29.750 30.511 -0.761 RESID 63 (E): H 8.410 8.410 7.972 0.438 RESID 64 (M): N 121.990 121.990 122.571 -0.581 RESID 64 (M): HA 5.200 5.200 4.886 0.314 RESID 64 (M): CA 55.670 55.670 54.330 1.340 RESID 64 (M): CB 36.650 36.650 38.323 -1.673 RESID 64 (M): H 9.690 9.690 9.019 0.671 RESID 65 (I): N 121.320 121.320 117.238 4.082 RESID 65 (I): HA 4.200 4.200 4.639 -0.439 RESID 65 (I): CA 60.660 60.660 60.396 0.264 RESID 65 (I): CB 38.520 38.520 39.290 -0.770 RESID 65 (I): H 8.040 8.040 8.197 -0.157 RESID 66 (M): N 123.000 123.000 126.363 -3.363 RESID 66 (M): HA 4.800 4.800 4.402 0.398 RESID 66 (M): CA 52.940 52.940 56.541 -3.601 RESID 66 (M): CB 29.770 29.770 33.495 -3.725 RESID 66 (M): H 7.980 7.980 8.644 -0.664 RESID 67 (N): N 123.240 123.240 120.724 2.516 RESID 67 (N): HA 4.590 4.590 4.687 -0.097 RESID 67 (N): CA 51.180 51.180 53.235 -2.055 RESID 67 (N): CB 38.750 38.750 40.614 -1.864 RESID 67 (N): H 7.450 7.450 8.102 -0.652 RESID 68 (D): HA 4.320 4.320 4.493 -0.173 RESID 68 (D): CA 58.170 58.170 57.097 1.073 RESID 68 (D): CB 40.670 40.670 40.864 -0.194 RESID 69 (E): N 119.550 119.550 119.582 -0.032 RESID 69 (E): HA 4.050 4.050 4.157 -0.107 RESID 69 (E): CA 59.840 59.840 58.903 0.937 RESID 69 (E): CB 29.210 29.210 29.615 -0.405 RESID 69 (E): H 8.100 8.100 8.658 -0.558 RESID 70 (A): N 123.570 123.570 122.281 1.289 RESID 70 (A): HA 3.960 3.960 4.267 -0.307 RESID 70 (A): CA 55.460 55.460 54.649 0.811 RESID 70 (A): CB 20.210 20.210 17.864 2.346 RESID 70 (A): H 8.670 8.670 7.998 0.672 RESID 71 (Y): N 117.620 117.620 119.789 -2.169 RESID 71 (Y): HA 3.860 3.860 4.038 -0.178 RESID 71 (Y): CA 61.760 61.760 62.776 -1.016 RESID 71 (Y): CB 38.710 38.710 38.604 0.106 RESID 71 (Y): H 8.520 8.520 8.576 -0.056 RESID 72 (N): N 116.000 116.000 116.088 -0.088 RESID 72 (N): HA 4.240 4.240 4.440 -0.200 RESID 72 (N): CA 56.370 56.370 55.829 0.541 RESID 72 (N): CB 38.560 38.560 38.593 -0.032 RESID 72 (N): H 8.200 8.200 7.998 0.202 RESID 73 (F): N 121.670 121.670 118.925 2.745 RESID 73 (F): HA 4.100 4.100 4.438 -0.338 RESID 73 (F): CA 61.320 61.320 59.390 1.930 RESID 73 (F): CB 39.470 39.470 40.185 -0.715 RESID 73 (F): H 8.200 8.200 7.648 0.552 RESID 74 (V): N 117.970 117.970 122.231 -4.261 RESID 74 (V): HA 3.530 3.530 3.472 0.058 RESID 74 (V): CA 66.510 66.510 66.816 -0.306 RESID 74 (V): CB 32.350 32.350 31.966 0.384 RESID 74 (V): H 7.980 7.980 9.057 -1.077 RESID 75 (R): N 115.600 115.600 118.039 -2.439 RESID 75 (R): HA 3.780 3.780 4.062 -0.282 RESID 75 (R): CA 57.780 57.780 57.404 0.376 RESID 75 (R): CB 29.070 29.070 29.429 -0.359 RESID 75 (R): H 8.360 8.360 7.949 0.411 RESID 76 (S): N 109.450 109.450 111.354 -1.904 RESID 76 (S): HA 4.290 4.290 4.388 -0.098 RESID 76 (S): CA 58.560 58.560 58.205 0.355 RESID 76 (S): CB 63.860 63.860 63.400 0.460 RESID 76 (S): H 7.160 7.160 7.105 0.055 RESID 77 (V): N 127.930 127.930 124.510 3.420 RESID 77 (V): HA 3.980 3.980 4.172 -0.192 RESID 77 (V): CA 61.160 61.160 59.904 1.256 RESID 77 (V): CB 32.100 32.100 33.222 -1.122 RESID 77 (V): H 7.350 7.350 7.907 -0.557 RESID 78 (P): HA 3.940 3.940 4.202 -0.262 RESID 78 (P): CA 64.500 64.500 63.314 1.186 RESID 78 (P): CB 31.420 31.420 31.758 -0.338 RESID 79 (Y): N 110.660 110.660 113.983 -3.323 RESID 79 (Y): HA 3.810 3.810 4.096 -0.286 RESID 79 (Y): CA 60.350 60.350 58.732 1.618 RESID 79 (Y): CB 35.570 35.570 36.681 -1.111 RESID 79 (Y): H 7.820 7.820 8.081 -0.261 RESID 80 (V): N 121.530 121.530 119.852 1.678 RESID 80 (V): HA 3.800 3.800 4.018 -0.218 RESID 80 (V): CA 64.720 64.720 62.495 2.225 RESID 80 (V): CB 31.480 31.480 32.156 -0.676 RESID 80 (V): H 7.700 7.700 7.386 0.314 RESID 81 (M): N 126.560 126.560 125.300 1.260 RESID 81 (M): HA 4.550 4.550 4.464 0.086 RESID 81 (M): CA 55.450 55.450 54.717 0.734 RESID 81 (M): CB 33.710 33.710 32.919 0.791 RESID 81 (M): H 9.140 9.140 8.378 0.762 RESID 82 (G): N 104.840 104.840 103.973 0.867 RESID 82 (G): CA 44.300 44.300 44.521 -0.221 RESID 82 (G): H 7.170 7.170 7.213 -0.043 RESID 83 (F): N 117.510 117.510 118.307 -0.797 RESID 83 (F): HA 5.530 5.530 4.951 0.579 RESID 83 (F): CA 56.240 56.240 55.876 0.364 RESID 83 (F): CB 43.050 43.050 42.275 0.775 RESID 83 (F): H 8.540 8.540 7.916 0.624 RESID 84 (V): N 124.460 124.460 123.097 1.363 RESID 84 (V): HA 3.990 3.990 4.144 -0.154 RESID 84 (V): CA 66.380 66.380 62.658 3.722 RESID 84 (V): CB 31.200 31.200 32.236 -1.036 RESID 84 (V): H 8.670 8.670 8.213 0.457 RESID 85 (S): N 125.090 125.090 119.945 5.145 RESID 85 (S): HA 5.290 5.290 4.753 0.537 RESID 85 (S): CA 58.750 58.750 57.797 0.953 RESID 85 (S): CB 67.990 67.990 65.157 2.833 RESID 85 (S): H 8.610 8.610 8.109 0.501 RESID 86 (S): N 115.890 115.890 118.430 -2.540 RESID 86 (S): HA 5.290 5.290 4.592 0.698 RESID 86 (S): CA 57.760 57.760 60.196 -2.436 RESID 86 (S): CB 64.280 64.280 63.519 0.761 RESID 86 (S): H 8.580 8.580 8.945 -0.365 RESID 88 (G): CA 44.930 44.930 44.879 0.051 RESID 89 (Q): N 118.410 118.410 121.398 -2.988 RESID 89 (Q): HA 4.860 4.860 4.478 0.382 RESID 89 (Q): CA 52.360 52.360 56.038 -3.678 RESID 89 (Q): CB 30.650 30.650 27.540 3.110 RESID 89 (Q): H 7.470 7.470 8.113 -0.643 RESID 90 (P): HA 4.520 4.520 4.701 -0.181 RESID 90 (P): CA 62.940 62.940 62.481 0.459 RESID 90 (P): CB 31.710 31.710 32.639 -0.929 RESID 91 (V): N 120.070 120.070 120.652 -0.582 RESID 91 (V): HA 4.200 4.200 4.681 -0.481 RESID 91 (V): CA 62.090 62.090 58.961 3.129 RESID 91 (V): CB 33.740 33.740 31.449 2.291 RESID 91 (V): H 8.110 8.110 8.015 0.095 RESID 92 (P): HA 4.420 4.420 4.581 -0.161 RESID 92 (P): CA 61.770 61.770 62.173 -0.403 RESID 92 (P): CB 31.850 31.850 32.361 -0.511 RESID 93 (V): N 123.550 123.550 121.689 1.861 RESID 93 (V): HA 3.930 3.930 4.104 -0.174 RESID 93 (V): CA 62.560 62.560 62.311 0.249 RESID 93 (V): CB 32.400 32.400 32.490 -0.090 RESID 93 (V): H 8.790 8.790 8.451 0.339 RESID 94 (K): N 127.710 127.710 125.916 1.794 RESID 94 (K): CA 57.100 57.100 56.373 0.727 RESID 94 (K): CB 33.260 33.260 33.054 0.206 RESID 94 (K): H 8.970 8.970 8.364 0.606 RESID 96 (R): HA 4.090 4.090 4.029 0.061 RESID 96 (R): CA 58.850 58.850 58.840 0.010 RESID 96 (R): CB 30.120 30.120 29.881 0.239 RESID 97 (E): N 115.180 115.180 117.093 -1.913 RESID 97 (E): HA 4.160 4.160 4.080 0.080 RESID 97 (E): CA 58.800 58.800 58.293 0.507 RESID 97 (E): CB 30.040 30.040 29.817 0.223 RESID 97 (E): H 7.040 7.040 8.019 -0.979 RESID 98 (M): N 112.910 112.910 118.283 -5.373 RESID 98 (M): HA 4.650 4.650 4.164 0.486 RESID 98 (M): CA 53.180 53.180 57.935 -4.755 RESID 98 (M): CB 30.440 30.440 32.647 -2.207 RESID 98 (M): H 7.410 7.410 7.767 -0.357 RESID 99 (R): N 120.580 120.580 121.864 -1.284 RESID 99 (R): HA 3.930 3.930 4.150 -0.220 RESID 99 (R): CA 62.380 62.380 61.292 1.088 RESID 99 (R): CB 28.580 28.580 28.222 0.358 RESID 99 (R): H 7.330 7.330 8.720 -1.390 RESID 100 (P): HA 3.870 3.870 4.302 -0.432 RESID 100 (P): CA 65.550 65.550 65.434 0.116 RESID 100 (P): CB 30.480 30.480 31.741 -1.261 RESID 101 (I): N 114.020 114.020 119.210 -5.190 RESID 101 (I): HA 3.250 3.250 3.992 -0.742 RESID 101 (I): CA 62.640 62.640 63.036 -0.396 RESID 101 (I): CB 34.990 34.990 36.982 -1.992 RESID 101 (I): H 6.300 6.300 7.930 -1.630 RESID 102 (L): N 117.890 117.890 121.126 -3.236 RESID 102 (L): HA 3.720 3.720 3.879 -0.159 RESID 102 (L): CA 57.900 57.900 58.130 -0.230 RESID 102 (L): CB 41.350 41.350 40.847 0.503 RESID 102 (L): H 8.050 8.050 8.707 -0.657 RESID 103 (R): N 118.240 118.240 119.295 -1.055 RESID 103 (R): HA 4.420 4.420 3.995 0.425 RESID 103 (R): CA 60.080 60.080 59.427 0.653 RESID 103 (R): CB 30.460 30.460 29.773 0.687 RESID 103 (R): H 8.330 8.330 7.929 0.401 RESID 104 (L): N 121.960 121.960 120.179 1.781 RESID 104 (L): HA 4.100 4.100 4.269 -0.169 RESID 104 (L): CA 58.130 58.130 57.402 0.728 RESID 104 (L): CB 42.470 42.470 42.528 -0.058 RESID 104 (L): H 8.550 8.550 7.499 1.051 RESID 105 (A): N 117.500 117.500 118.625 -1.125 RESID 105 (A): HA 4.480 4.480 4.288 0.192 RESID 105 (A): CA 52.210 52.210 52.016 0.194 RESID 105 (A): CB 20.010 20.010 19.356 0.654 RESID 105 (A): H 7.810 7.810 8.252 -0.443 RESID 106 (G): N 105.720 105.720 106.174 -0.454 RESID 106 (G): CA 45.840 45.840 46.253 -0.413 RESID 106 (G): H 7.610 7.610 7.546 0.064 RESID 107 (L): N 118.210 118.210 119.086 -0.876 RESID 107 (L): HA 4.420 4.420 4.279 0.141 RESID 107 (L): CA 55.310 55.310 55.881 -0.571 RESID 107 (L): CB 43.160 43.160 42.514 0.646 RESID 107 (L): H 8.140 8.140 8.264 -0.124 RESID 108 (E): N 118.980 118.980 118.451 0.529 RESID 108 (E): HA 4.370 4.370 4.451 -0.081 RESID 108 (E): CA 55.640 55.640 55.320 0.320 RESID 108 (E): CB 33.760 33.760 31.691 2.069 RESID 108 (E): H 7.000 7.000 7.786 -0.786 RESID 109 (E): N 126.820 126.820 123.632 3.188 RESID 109 (E): H 8.650 8.650 8.681 -0.031 RESID 110 (Y): N 117.680 117.680 122.234 -4.554 RESID 110 (Y): HA 4.830 4.830 4.899 -0.069 RESID 110 (Y): CA 56.080 56.080 57.209 -1.129 RESID 110 (Y): CB 39.420 39.420 38.990 0.429 RESID 110 (Y): H 7.920 7.920 8.080 -0.160 RESID 111 (E): N 120.850 120.850 120.833 0.017 RESID 111 (E): HA 4.430 4.430 4.275 0.155 RESID 111 (E): CA 54.840 54.840 56.419 -1.579 RESID 111 (E): CB 31.770 31.770 30.899 0.871 RESID 111 (E): H 8.500 8.500 8.749 -0.249 RESID 112 (E): N 125.130 125.130 118.275 6.855 RESID 112 (E): HA 4.330 4.330 4.465 -0.135 RESID 112 (E): CA 57.150 57.150 56.481 0.669 RESID 112 (E): CB 30.920 30.920 31.172 -0.252 RESID 112 (E): H 8.660 8.660 8.248 0.412 RESID 113 (K): N 125.310 125.310 121.998 3.312 RESID 113 (K): HA 4.540 4.540 4.573 -0.033 RESID 113 (K): CA 55.470 55.470 55.798 -0.328 RESID 113 (K): CB 33.290 33.290 34.332 -1.042 RESID 113 (K): H 8.600 8.600 8.416 0.184 RESID 114 (K): N 120.070 120.070 122.935 -2.865 RESID 114 (K): HA 4.290 4.290 4.424 -0.134 RESID 114 (K): CA 56.700 56.700 56.266 0.434 RESID 114 (K): CB 33.650 33.650 33.062 0.588 RESID 114 (K): H 7.670 7.670 8.514 -0.844 RESID 115 (K): N 123.550 123.550 126.898 -3.348 RESID 115 (K): HA 4.700 4.700 4.648 0.052 RESID 115 (K): CA 53.880 53.880 54.215 -0.335 RESID 115 (K): CB 33.340 33.340 32.527 0.813 RESID 115 (K): H 8.650 8.650 8.649 0.001 RESID 116 (P): HA 4.620 4.620 4.394 0.226 RESID 116 (P): CA 63.190 63.190 63.770 -0.580 RESID 116 (P): CB 33.720 33.720 31.879 1.841 RESID 117 (V): N 123.520 123.520 121.020 2.500 RESID 117 (V): HA 4.890 4.890 4.187 0.703 RESID 117 (V): CA 58.080 58.080 61.359 -3.280 RESID 117 (V): CB 34.620 34.620 32.906 1.714 RESID 117 (V): H 8.240 8.240 7.626 0.614 RESID 118 (K): N 126.560 126.560 127.974 -1.414 RESID 118 (K): HA 4.500 4.500 4.577 -0.077 RESID 118 (K): CA 55.410 55.410 56.369 -0.959 RESID 118 (K): CB 33.540 33.540 32.667 0.873 RESID 118 (K): H 9.140 9.140 8.587 0.553 RESID 119 (V): N 119.320 119.320 126.089 -6.769 RESID 119 (V): HA 4.150 4.150 4.181 -0.031 RESID 119 (V): CA 62.170 62.170 62.219 -0.049 RESID 119 (V): CB 33.410 33.410 32.416 0.994 RESID 119 (V): H 7.850 7.850 8.807 -0.957 RESID 120 (E): N 122.780 122.780 124.400 -1.620 RESID 120 (E): HA 4.280 4.280 4.897 -0.617 RESID 120 (E): CA 56.130 56.130 54.736 1.394 RESID 120 (E): CB 30.150 30.150 31.744 -1.594 RESID 120 (E): H 8.250 8.250 8.420 -0.170 RESID 121 (L): N 124.100 124.100 118.919 5.181 RESID 121 (L): HA 4.220 4.220 3.939 0.281 RESID 121 (L): CA 55.410 55.410 55.115 0.295 RESID 121 (L): CB 42.390 42.390 42.200 0.190 RESID 121 (L): H 8.150 8.150 8.296 -0.146 RESID 122 (G): CA 45.750 45.750 45.973 -0.223 RESID 123 (F): N 117.520 117.520 118.915 -1.395 RESID 123 (F): HA 4.700 4.700 4.793 -0.093 RESID 123 (F): CA 57.200 57.200 55.012 2.188 RESID 123 (F): CB 42.130 42.130 40.097 2.033 RESID 123 (F): H 7.140 7.140 7.603 -0.463 RESID 124 (K): N 120.210 120.210 124.801 -4.591 RESID 124 (K): HA 4.590 4.590 4.647 -0.057 RESID 124 (K): CA 54.380 54.380 54.422 -0.042 RESID 124 (K): CB 35.890 35.890 35.945 -0.055 RESID 124 (K): H 8.910 8.910 8.290 0.620 RESID 125 (V): N 120.870 120.870 121.996 -1.126 RESID 125 (V): HA 3.260 3.260 3.592 -0.332 RESID 125 (V): CA 65.800 65.800 64.534 1.266 RESID 125 (V): CB 31.390 31.390 32.253 -0.863 RESID 125 (V): H 8.280 8.280 8.414 -0.134 RESID 126 (G): N 116.260 116.260 115.964 0.296 RESID 126 (G): CA 44.670 44.670 44.860 -0.190 RESID 126 (G): H 8.930 8.930 9.309 -0.379 RESID 127 (D): N 121.210 121.210 121.992 -0.782 RESID 127 (D): HA 4.640 4.640 4.507 0.133 RESID 127 (D): CA 55.500 55.500 55.045 0.455 RESID 127 (D): CB 41.760 41.760 41.974 -0.214 RESID 127 (D): H 7.970 7.970 7.783 0.187 RESID 128 (M): N 120.470 120.470 120.879 -0.409 RESID 128 (M): HA 5.190 5.190 4.630 0.560 RESID 128 (M): CA 54.540 54.540 55.662 -1.122 RESID 128 (M): CB 33.620 33.620 34.597 -0.977 RESID 128 (M): H 8.650 8.650 8.476 0.174 RESID 129 (V): N 114.560 114.560 125.349 -10.789 RESID 129 (V): HA 5.110 5.110 4.634 0.476 RESID 129 (V): CA 58.300 58.300 59.774 -1.474 RESID 129 (V): CB 35.920 35.920 35.501 0.419 RESID 129 (V): H 8.880 8.880 9.161 -0.281 RESID 130 (K): N 120.350 120.350 127.998 -7.648 RESID 130 (K): HA 4.740 4.740 4.937 -0.197 RESID 130 (K): CA 54.570 54.570 54.575 -0.005 RESID 130 (K): CB 34.950 34.950 35.811 -0.861 RESID 130 (K): H 9.050 9.050 9.209 -0.159 RESID 131 (I): N 127.180 127.180 123.543 3.637 RESID 131 (I): HA 4.330 4.330 4.017 0.313 RESID 131 (I): CA 62.590 62.590 62.723 -0.133 RESID 131 (I): CB 37.370 37.370 39.084 -1.714 RESID 131 (I): H 8.980 8.980 9.196 -0.216 RESID 132 (I): N 120.530 120.530 116.548 3.982 RESID 132 (I): HA 4.770 4.770 4.675 0.095 RESID 132 (I): CA 60.670 60.670 60.681 -0.011 RESID 132 (I): CB 39.030 39.030 40.730 -1.700 RESID 132 (I): H 8.670 8.670 8.189 0.481 RESID 133 (S): N 112.190 112.190 115.964 -3.774 RESID 133 (S): HA 4.910 4.910 4.668 0.242 RESID 133 (S): CA 56.580 56.580 57.553 -0.973 RESID 133 (S): CB 64.760 64.760 65.042 -0.282 RESID 133 (S): H 7.250 7.250 7.680 -0.430 RESID 134 (G): N 111.110 111.110 113.616 -2.506 RESID 134 (G): CA 44.850 44.850 44.782 0.068 RESID 134 (G): H 9.220 9.220 8.412 0.808 RESID 135 (P): HA 3.380 3.380 3.744 -0.364 RESID 135 (P): CA 65.420 65.420 64.230 1.190 RESID 135 (P): CB 31.410 31.410 31.548 -0.138 RESID 136 (F): N 111.160 111.160 114.763 -3.603 RESID 136 (F): HA 4.000 4.000 4.773 -0.773 RESID 136 (F): CA 58.190 58.190 56.207 1.983 RESID 136 (F): CB 38.040 38.040 38.825 -0.785 RESID 136 (F): H 8.850 8.850 7.854 0.996 RESID 137 (E): N 120.490 120.490 121.548 -1.058 RESID 137 (E): HA 3.360 3.360 3.948 -0.588 RESID 137 (E): CA 58.850 58.850 58.611 0.239 RESID 137 (E): CB 30.110 30.110 29.988 0.122 RESID 137 (E): H 7.020 7.020 7.288 -0.268 RESID 138 (D): N 120.360 120.360 117.491 2.869 RESID 138 (D): HA 2.960 2.960 4.282 -1.322 RESID 138 (D): CA 58.280 58.280 55.831 2.449 RESID 138 (D): CB 40.260 40.260 39.188 1.071 RESID 138 (D): H 9.180 9.180 8.339 0.841 RESID 139 (F): N 120.410 120.410 119.934 0.476 RESID 139 (F): HA 4.500 4.500 4.680 -0.180 RESID 139 (F): CA 59.230 59.230 56.329 2.901 RESID 139 (F): CB 39.830 39.830 42.141 -2.311 RESID 139 (F): H 8.550 8.550 7.466 1.084 RESID 140 (A): N 121.810 121.810 129.511 -7.701 RESID 140 (A): HA 5.450 5.450 4.420 1.030 RESID 140 (A): CA 50.380 50.380 51.892 -1.512 RESID 140 (A): CB 21.920 21.920 20.059 1.861 RESID 140 (A): H 8.300 8.300 8.802 -0.502 RESID 141 (G): N 105.320 105.320 108.916 -3.596 RESID 141 (G): CA 45.850 45.850 44.161 1.689 RESID 141 (G): H 8.760 8.760 8.863 -0.103 RESID 142 (V): N 117.750 117.750 119.692 -1.942 RESID 142 (V): HA 4.950 4.950 4.632 0.318 RESID 142 (V): CA 59.900 59.900 60.826 -0.926 RESID 142 (V): CB 35.140 35.140 35.151 -0.011 RESID 142 (V): H 7.710 7.710 7.961 -0.251 RESID 143 (I): N 125.750 125.750 127.724 -1.974 RESID 143 (I): HA 3.830 3.830 3.887 -0.057 RESID 143 (I): CA 63.850 63.850 63.092 0.758 RESID 143 (I): CB 38.010 38.010 36.903 1.107 RESID 143 (I): H 8.950 8.950 9.137 -0.187 RESID 144 (K): N 129.890 129.890 129.708 0.182 RESID 144 (K): HA 4.550 4.550 4.366 0.184 RESID 144 (K): CA 55.470 55.470 56.733 -1.263 RESID 144 (K): CB 33.700 33.700 34.080 -0.380 RESID 144 (K): H 9.460 9.460 8.728 0.732 RESID 145 (E): N 116.400 116.400 117.438 -1.038 RESID 145 (E): HA 4.510 4.510 4.577 -0.067 RESID 145 (E): CA 55.370 55.370 55.489 -0.119 RESID 145 (E): CB 34.530 34.530 34.498 0.032 RESID 145 (E): H 7.690 7.690 7.778 -0.088 RESID 146 (I): N 121.680 121.680 121.051 0.629 RESID 146 (I): HA 4.390 4.390 4.413 -0.023 RESID 146 (I): CA 61.130 61.130 59.779 1.351 RESID 146 (I): CB 41.670 41.670 40.322 1.348 RESID 146 (I): H 8.600 8.600 8.615 -0.015 RESID 147 (D): N 126.170 126.170 128.619 -2.449 RESID 147 (D): HA 5.280 5.280 5.164 0.116 RESID 147 (D): CA 50.150 50.150 51.207 -1.057 RESID 147 (D): CB 42.160 42.160 42.691 -0.531 RESID 147 (D): H 8.750 8.750 8.720 0.030 RESID 148 (P): HA 4.280 4.280 4.472 -0.192 RESID 148 (P): CA 64.430 64.430 63.215 1.215 RESID 148 (P): CB 32.390 32.390 32.890 -0.500 RESID 149 (E): N 118.410 118.410 114.561 3.849 RESID 149 (E): HA 4.200 4.200 4.060 0.140 RESID 149 (E): CA 59.100 59.100 58.475 0.625 RESID 149 (E): CB 29.750 29.750 28.417 1.333 RESID 149 (E): H 8.040 8.040 8.974 -0.934 RESID 150 (R): N 116.020 116.020 117.624 -1.604 RESID 150 (R): HA 4.290 4.290 4.581 -0.291 RESID 150 (R): CA 56.190 56.190 55.499 0.691 RESID 150 (R): CB 30.960 30.960 31.904 -0.944 RESID 150 (R): H 7.280 7.280 7.563 -0.283 RESID 151 (Q): N 114.990 114.990 114.584 0.406 RESID 151 (Q): HA 3.590 3.590 4.000 -0.410 RESID 151 (Q): CA 57.040 57.040 56.598 0.442 RESID 151 (Q): CB 26.010 26.010 25.924 0.086 RESID 151 (Q): H 7.890 7.890 8.170 -0.280 RESID 152 (E): N 113.990 113.990 117.702 -3.712 RESID 152 (E): HA 5.040 5.040 4.914 0.126 RESID 152 (E): CA 53.950 53.950 54.978 -1.028 RESID 152 (E): CB 35.060 35.060 33.981 1.079 RESID 152 (E): H 7.340 7.340 7.773 -0.433 RESID 153 (L): N 121.100 121.100 124.662 -3.562 RESID 153 (L): HA 4.830 4.830 4.822 0.008 RESID 153 (L): CA 52.880 52.880 54.283 -1.403 RESID 153 (L): CB 45.660 45.660 45.262 0.398 RESID 153 (L): H 9.300 9.300 8.321 0.979 RESID 154 (K): N 121.320 121.320 125.984 -4.664 RESID 154 (K): HA 4.940 4.940 4.800 0.140 RESID 154 (K): CA 55.500 55.500 56.173 -0.673 RESID 154 (K): CB 34.010 34.010 33.112 0.898 RESID 154 (K): H 8.460 8.460 8.567 -0.107 RESID 155 (V): N 127.860 127.860 117.723 10.137 RESID 155 (V): HA 4.550 4.550 5.010 -0.460 RESID 155 (V): CA 59.870 59.870 58.634 1.236 RESID 155 (V): CB 34.630 34.630 35.325 -0.695 RESID 155 (V): H 9.180 9.180 8.332 0.848 RESID 156 (N): N 125.400 125.400 121.325 4.075 RESID 156 (N): HA 5.160 5.160 4.930 0.230 RESID 156 (N): CA 51.840 51.840 51.888 -0.048 RESID 156 (N): CB 39.030 39.030 38.979 0.051 RESID 156 (N): H 8.780 8.780 8.796 -0.016 RESID 157 (V): N 124.660 124.660 127.067 -2.407 RESID 157 (V): HA 4.550 4.550 4.237 0.313 RESID 157 (V): CA 60.210 60.210 60.206 0.004 RESID 157 (V): CB 34.310 34.310 33.911 0.399 RESID 157 (V): H 8.640 8.640 8.829 -0.189 RESID 158 (T): N 122.050 122.050 125.616 -3.566 RESID 158 (T): HA 4.910 4.910 5.095 -0.185 RESID 158 (T): CA 62.610 62.610 62.638 -0.028 RESID 158 (T): CB 68.790 68.790 68.415 0.375 RESID 158 (T): H 8.940 8.940 8.716 0.224 RESID 159 (I): N 126.810 126.810 124.644 2.166 RESID 159 (I): HA 4.400 4.400 4.499 -0.099 RESID 159 (I): CA 60.610 60.610 60.424 0.186 RESID 159 (I): CB 40.440 40.440 40.867 -0.427 RESID 159 (I): H 8.650 8.650 8.483 0.167 RESID 160 (F): N 124.300 124.300 123.482 0.818 RESID 160 (F): HA 4.510 4.510 4.234 0.276 RESID 160 (F): CA 57.650 57.650 58.400 -0.750 RESID 160 (F): CB 37.160 37.160 36.673 0.487 RESID 160 (F): H 8.820 8.820 8.707 0.113 RESID 161 (G): N 103.930 103.930 104.399 -0.469 RESID 161 (G): CA 45.840 45.840 45.599 0.241 RESID 161 (G): H 8.770 8.770 8.742 0.028 RESID 162 (R): N 120.370 120.370 119.441 0.929 RESID 162 (R): HA 4.800 4.800 4.633 0.167 RESID 162 (R): CA 54.440 54.440 54.315 0.126 RESID 162 (R): CB 33.230 33.230 33.267 -0.037 RESID 162 (R): H 8.130 8.130 7.796 0.334 RESID 163 (E): N 124.060 124.060 121.515 2.545 RESID 163 (E): HA 4.630 4.630 4.839 -0.209 RESID 163 (E): CA 57.060 57.060 55.923 1.137 RESID 163 (E): CB 30.500 30.500 31.317 -0.817 RESID 163 (E): H 8.570 8.570 8.579 -0.009 RESID 164 (T): N 124.450 124.450 120.559 3.891 RESID 164 (T): HA 4.760 4.760 4.774 -0.014 RESID 164 (T): CA 59.940 59.940 60.133 -0.193 RESID 164 (T): CB 72.470 72.470 70.776 1.694 RESID 164 (T): H 9.240 9.240 9.137 0.103 RESID 165 (P): HA 4.990 4.990 4.897 0.093 RESID 165 (P): CA 61.870 61.870 62.248 -0.378 RESID 165 (P): CB 32.190 32.190 32.398 -0.208 RESID 166 (V): N 123.880 123.880 122.751 1.129 RESID 166 (V): HA 3.980 3.980 4.306 -0.326 RESID 166 (V): CA 61.220 61.220 58.913 2.307 RESID 166 (V): CB 34.640 34.640 35.781 -1.141 RESID 166 (V): H 9.080 9.080 8.899 0.181 RESID 167 (V): N 126.090 126.090 126.672 -0.582 RESID 167 (V): HA 4.800 4.800 4.055 0.745 RESID 167 (V): CA 62.160 62.160 61.821 0.339 RESID 167 (V): CB 31.990 31.990 31.556 0.434 RESID 167 (V): H 8.090 8.090 8.288 -0.198 RESID 168 (L): N 129.390 129.390 127.627 1.763 RESID 168 (L): HA 4.820 4.820 4.540 0.280 RESID 168 (L): CA 53.320 53.320 52.710 0.610 RESID 168 (L): CB 45.750 45.750 46.019 -0.269 RESID 168 (L): H 8.910 8.910 7.742 1.168 RESID 169 (H): N 122.080 122.080 119.526 2.554 RESID 169 (H): HA 4.960 4.960 4.654 0.306 RESID 169 (H): CA 57.680 57.680 56.718 0.962 RESID 169 (H): CB 32.810 32.810 30.433 2.377 RESID 169 (H): H 9.530 9.530 8.364 1.166 RESID 170 (V): N 120.580 120.580 124.206 -3.626 RESID 170 (V): HA 3.640 3.640 3.691 -0.051 RESID 170 (V): CA 65.250 65.250 66.200 -0.950 RESID 170 (V): CB 31.630 31.630 30.997 0.633 RESID 170 (V): H 7.340 7.340 8.275 -0.935 RESID 171 (S): N 115.320 115.320 112.823 2.497 RESID 171 (S): HA 4.460 4.460 4.388 0.072 RESID 171 (S): CA 60.240 60.240 60.876 -0.636 RESID 171 (S): CB 64.180 64.180 62.937 1.243 RESID 171 (S): H 8.680 8.680 8.623 0.057 RESID 172 (E): N 119.030 119.030 118.833 0.197 RESID 172 (E): HA 4.300 4.300 4.566 -0.266 RESID 172 (E): CA 57.180 57.180 55.846 1.334 RESID 172 (E): CB 31.500 31.500 31.192 0.308 RESID 172 (E): H 8.290 8.290 7.834 0.456 RESID 173 (V): N 108.830 108.830 113.163 -4.333 RESID 173 (V): HA 5.510 5.510 4.594 0.916 RESID 173 (V): CA 58.440 58.440 59.141 -0.701 RESID 173 (V): CB 36.250 36.250 35.192 1.058 RESID 173 (V): H 7.240 7.240 7.312 -0.072 RESID 174 (E): N 118.050 118.050 120.663 -2.613 RESID 174 (E): HA 4.810 4.810 4.805 0.005 RESID 174 (E): CA 54.810 54.810 54.553 0.257 RESID 174 (E): CB 34.430 34.430 34.423 0.007 RESID 174 (E): H 8.900 8.900 9.046 -0.146 RESID 175 (K): N 124.160 124.160 120.669 3.491 RESID 175 (K): HA 4.460 4.460 4.500 -0.040 RESID 175 (K): CA 58.020 58.020 55.969 2.051 RESID 175 (K): CB 33.560 33.560 32.304 1.256 RESID 175 (K): H 8.960 8.960 8.733 0.227 RESID 176 (I): N 124.620 124.620 117.113 7.507 RESID 176 (I): HA 4.220 4.220 3.802 0.418 RESID 176 (I): CA 61.780 61.780 62.195 -0.415 RESID 176 (I): CB 39.030 39.030 38.140 0.890 RESID 176 (I): H 8.140 8.140 7.687 0.453 N HA C CA CB H RESID 5 (K): ----- -0.411 ----- 1.105 0.433 ----- RESID 6 (K): -0.047 -0.026 ----- 0.101 0.108 -0.083 RESID 7 (W): 1.154 -0.105 ----- 0.824 0.147 0.100 RESID 8 (Y): -0.861 -0.328 ----- 1.024 -0.206 -0.297 RESID 9 (I): -1.743 -0.881 ----- 0.797 0.078 0.271 RESID 10 (V): 1.067 -0.672 ----- -0.280 0.018 0.223 RESID 11 (L): -1.426 -0.113 ----- -0.462 1.915 -0.378 RESID 12 (T): 2.669 0.123 ----- -1.323 -0.492 0.875 RESID 13 (M): -1.074 -0.518 ----- 0.928 -0.794 -0.666 RESID 14 (S): ----- 0.047 ----- 0.476 -0.533 ----- RESID 15 (G): 3.962 ----- ----- -0.051 ----- 0.542 RESID 16 (Y): 0.114 -0.139 ----- 0.610 -0.700 -0.407 RESID 17 (E): 1.286 -0.246 ----- 1.724 0.045 1.766 RESID 18 (E): -1.336 -0.243 ----- 1.507 -0.664 0.180 RESID 19 (K): 0.307 0.097 ----- -0.593 -0.459 -0.340 RESID 20 (V): -0.428 -0.105 ----- 1.104 -0.385 -0.106 RESID 21 (K): -0.197 -0.048 ----- 0.742 1.317 -0.359 RESID 22 (E): -2.170 0.192 ----- -0.357 0.523 0.385 RESID 23 (N): -0.789 -0.000 ----- -0.114 0.227 0.284 RESID 24 (I): 1.296 0.016 ----- 1.571 0.227 0.995 RESID 25 (E): -2.461 -0.021 ----- 0.824 0.095 0.357 RESID 26 (K): -0.025 0.084 ----- 0.170 0.022 0.688 RESID 27 (K): 0.749 0.210 ----- 0.030 0.624 -0.004 RESID 28 (V): 5.239 -0.428 ----- 1.502 -0.184 0.627 RESID 29 (E): -2.504 0.009 ----- -0.016 0.732 0.091 RESID 30 (A): -2.715 0.110 ----- -0.637 0.703 -0.008 RESID 31 (T): -1.696 0.029 ----- 1.685 2.378 0.335 RESID 32 (G): ----- ----- ----- 0.040 ----- ----- RESID 33 (I): -1.333 0.267 ----- 0.525 0.950 -0.388 RESID 34 (K): -1.241 -0.100 ----- 0.403 1.192 0.158 RESID 35 (N): ----- -0.260 ----- 0.331 -0.932 ----- RESID 36 (L): -1.138 0.024 ----- -0.047 0.780 0.108 RESID 37 (V): -0.868 0.194 ----- -0.026 0.982 0.271 RESID 38 (G): 2.486 ----- ----- 0.674 ----- 0.228 RESID 39 (R): 6.101 -0.306 ----- 1.588 0.485 0.703 RESID 40 (I): -4.784 0.857 ----- 0.121 1.605 -0.535 RESID 41 (V): 1.440 0.049 ----- 0.418 0.877 0.466 RESID 42 (I): 5.361 0.073 ----- -0.425 -0.895 0.139 RESID 43 (P): ----- 0.045 ----- -1.509 -0.462 ----- RESID 44 (I): 3.187 1.081 ----- -4.470 3.494 0.567 RESID 45 (R): 3.664 0.357 ----- -1.276 1.115 0.997 RESID 52 (S): ----- -0.177 ----- 0.249 -0.322 ----- RESID 53 (E): -2.019 0.059 ----- -1.219 0.925 -0.011 RESID 54 (K): 6.804 0.249 ----- 0.468 1.240 0.691 RESID 55 (L): 4.136 0.282 ----- -0.142 1.549 -0.486 RESID 56 (F): 4.826 -0.047 ----- -0.388 -0.444 1.477 RESID 57 (P): ----- -0.069 ----- 1.258 -0.709 ----- RESID 58 (G): 4.878 ----- ----- -0.317 ----- 2.020 RESID 59 (Y): -2.893 0.599 ----- -3.591 -0.057 0.200 RESID 60 (V): -1.563 0.064 ----- 2.033 -0.751 0.612 RESID 61 (F): 2.162 -0.438 ----- 1.520 -1.628 0.070 RESID 62 (V): 1.427 0.399 ----- 1.358 -1.223 -0.006 RESID 63 (E): 3.767 -0.562 ----- -0.455 -0.761 0.438 RESID 64 (M): -0.581 0.314 ----- 1.340 -1.673 0.671 RESID 65 (I): 4.082 -0.439 ----- 0.264 -0.770 -0.157 RESID 66 (M): -3.363 0.398 ----- -3.601 -3.725 -0.664 RESID 67 (N): 2.516 -0.097 ----- -2.055 -1.864 -0.652 RESID 68 (D): ----- -0.173 ----- 1.073 -0.194 ----- RESID 69 (E): -0.032 -0.107 ----- 0.937 -0.405 -0.558 RESID 70 (A): 1.289 -0.307 ----- 0.811 2.346 0.672 RESID 71 (Y): -2.169 -0.178 ----- -1.016 0.106 -0.056 RESID 72 (N): -0.088 -0.200 ----- 0.541 -0.032 0.202 RESID 73 (F): 2.745 -0.338 ----- 1.930 -0.715 0.552 RESID 74 (V): -4.261 0.058 ----- -0.306 0.384 -1.077 RESID 75 (R): -2.439 -0.282 ----- 0.376 -0.359 0.411 RESID 76 (S): -1.904 -0.098 ----- 0.355 0.460 0.055 RESID 77 (V): 3.420 -0.192 ----- 1.256 -1.122 -0.557 RESID 78 (P): ----- -0.262 ----- 1.186 -0.338 ----- RESID 79 (Y): -3.323 -0.286 ----- 1.618 -1.111 -0.261 RESID 80 (V): 1.678 -0.218 ----- 2.225 -0.676 0.314 RESID 81 (M): 1.260 0.086 ----- 0.734 0.791 0.762 RESID 82 (G): 0.867 ----- ----- -0.221 ----- -0.043 RESID 83 (F): -0.797 0.579 ----- 0.364 0.775 0.624 RESID 84 (V): 1.363 -0.154 ----- 3.722 -1.036 0.457 RESID 85 (S): 5.145 0.537 ----- 0.953 2.833 0.501 RESID 86 (S): -2.540 0.698 ----- -2.436 0.761 -0.365 RESID 88 (G): ----- ----- ----- 0.051 ----- ----- RESID 89 (Q): -2.988 0.382 ----- -3.678 3.110 -0.643 RESID 90 (P): ----- -0.181 ----- 0.459 -0.929 ----- RESID 91 (V): -0.582 -0.481 ----- 3.129 2.291 0.095 RESID 92 (P): ----- -0.161 ----- -0.403 -0.511 ----- RESID 93 (V): 1.861 -0.174 ----- 0.249 -0.090 0.339 RESID 94 (K): 1.794 ----- ----- 0.727 0.206 0.606 RESID 96 (R): ----- 0.061 ----- 0.010 0.239 ----- RESID 97 (E): -1.913 0.080 ----- 0.507 0.223 -0.979 RESID 98 (M): -5.373 0.486 ----- -4.755 -2.207 -0.357 RESID 99 (R): -1.284 -0.220 ----- 1.088 0.358 -1.390 RESID 100 (P): ----- -0.432 ----- 0.116 -1.261 ----- RESID 101 (I): -5.190 -0.742 ----- -0.396 -1.992 -1.630 RESID 102 (L): -3.236 -0.159 ----- -0.230 0.503 -0.657 RESID 103 (R): -1.055 0.425 ----- 0.653 0.687 0.401 RESID 104 (L): 1.781 -0.169 ----- 0.728 -0.058 1.051 RESID 105 (A): -1.125 0.192 ----- 0.194 0.654 -0.443 RESID 106 (G): -0.454 ----- ----- -0.413 ----- 0.064 RESID 107 (L): -0.876 0.141 ----- -0.571 0.646 -0.124 RESID 108 (E): 0.529 -0.081 ----- 0.320 2.069 -0.786 RESID 109 (E): 3.188 ----- ----- ----- ----- -0.031 RESID 110 (Y): -4.554 -0.069 ----- -1.129 0.429 -0.160 RESID 111 (E): 0.017 0.155 ----- -1.579 0.871 -0.249 RESID 112 (E): 6.855 -0.135 ----- 0.669 -0.252 0.412 RESID 113 (K): 3.312 -0.033 ----- -0.328 -1.042 0.184 RESID 114 (K): -2.865 -0.134 ----- 0.434 0.588 -0.844 RESID 115 (K): -3.348 0.052 ----- -0.335 0.813 0.001 RESID 116 (P): ----- 0.226 ----- -0.580 1.841 ----- RESID 117 (V): 2.500 0.703 ----- -3.280 1.714 0.614 RESID 118 (K): -1.414 -0.077 ----- -0.959 0.873 0.553 RESID 119 (V): -6.769 -0.031 ----- -0.049 0.994 -0.957 RESID 120 (E): -1.620 -0.617 ----- 1.394 -1.594 -0.170 RESID 121 (L): 5.181 0.281 ----- 0.295 0.190 -0.146 RESID 122 (G): ----- ----- ----- -0.223 ----- ----- RESID 123 (F): -1.395 -0.093 ----- 2.188 2.033 -0.463 RESID 124 (K): -4.591 -0.057 ----- -0.042 -0.055 0.620 RESID 125 (V): -1.126 -0.332 ----- 1.266 -0.863 -0.134 RESID 126 (G): 0.296 ----- ----- -0.190 ----- -0.379 RESID 127 (D): -0.782 0.133 ----- 0.455 -0.214 0.187 RESID 128 (M): -0.409 0.560 ----- -1.122 -0.977 0.174 RESID 129 (V): -10.789 0.476 ----- -1.474 0.419 -0.281 RESID 130 (K): -7.648 -0.197 ----- -0.005 -0.861 -0.159 RESID 131 (I): 3.637 0.313 ----- -0.133 -1.714 -0.216 RESID 132 (I): 3.982 0.095 ----- -0.011 -1.700 0.481 RESID 133 (S): -3.774 0.242 ----- -0.973 -0.282 -0.430 RESID 134 (G): -2.506 ----- ----- 0.068 ----- 0.808 RESID 135 (P): ----- -0.364 ----- 1.190 -0.138 ----- RESID 136 (F): -3.603 -0.773 ----- 1.983 -0.785 0.996 RESID 137 (E): -1.058 -0.588 ----- 0.239 0.122 -0.268 RESID 138 (D): 2.869 -1.322 ----- 2.449 1.071 0.841 RESID 139 (F): 0.476 -0.180 ----- 2.901 -2.311 1.084 RESID 140 (A): -7.701 1.030 ----- -1.512 1.861 -0.502 RESID 141 (G): -3.596 ----- ----- 1.689 ----- -0.103 RESID 142 (V): -1.942 0.318 ----- -0.926 -0.011 -0.251 RESID 143 (I): -1.974 -0.057 ----- 0.758 1.107 -0.187 RESID 144 (K): 0.182 0.184 ----- -1.263 -0.380 0.732 RESID 145 (E): -1.038 -0.067 ----- -0.119 0.032 -0.088 RESID 146 (I): 0.629 -0.023 ----- 1.351 1.348 -0.015 RESID 147 (D): -2.449 0.116 ----- -1.057 -0.531 0.030 RESID 148 (P): ----- -0.192 ----- 1.215 -0.500 ----- RESID 149 (E): 3.849 0.140 ----- 0.625 1.333 -0.934 RESID 150 (R): -1.604 -0.291 ----- 0.691 -0.944 -0.283 RESID 151 (Q): 0.406 -0.410 ----- 0.442 0.086 -0.280 RESID 152 (E): -3.712 0.126 ----- -1.028 1.079 -0.433 RESID 153 (L): -3.562 0.008 ----- -1.403 0.398 0.979 RESID 154 (K): -4.664 0.140 ----- -0.673 0.898 -0.107 RESID 155 (V): 10.137 -0.460 ----- 1.236 -0.695 0.848 RESID 156 (N): 4.075 0.230 ----- -0.048 0.051 -0.016 RESID 157 (V): -2.407 0.313 ----- 0.004 0.399 -0.189 RESID 158 (T): -3.566 -0.185 ----- -0.028 0.375 0.224 RESID 159 (I): 2.166 -0.099 ----- 0.186 -0.427 0.167 RESID 160 (F): 0.818 0.276 ----- -0.750 0.487 0.113 RESID 161 (G): -0.469 ----- ----- 0.241 ----- 0.028 RESID 162 (R): 0.929 0.167 ----- 0.126 -0.037 0.334 RESID 163 (E): 2.545 -0.209 ----- 1.137 -0.817 -0.009 RESID 164 (T): 3.891 -0.014 ----- -0.193 1.694 0.103 RESID 165 (P): ----- 0.093 ----- -0.378 -0.208 ----- RESID 166 (V): 1.129 -0.326 ----- 2.307 -1.141 0.181 RESID 167 (V): -0.582 0.745 ----- 0.339 0.434 -0.198 RESID 168 (L): 1.763 0.280 ----- 0.610 -0.269 1.168 RESID 169 (H): 2.554 0.306 ----- 0.962 2.377 1.166 RESID 170 (V): -3.626 -0.051 ----- -0.950 0.633 -0.935 RESID 171 (S): 2.497 0.072 ----- -0.636 1.243 0.057 RESID 172 (E): 0.197 -0.266 ----- 1.334 0.308 0.456 RESID 173 (V): -4.333 0.916 ----- -0.701 1.058 -0.072 RESID 174 (E): -2.613 0.005 ----- 0.257 0.007 -0.146 RESID 175 (K): 3.491 -0.040 ----- 2.051 1.256 0.227 RESID 176 (I): 7.507 0.418 ----- -0.415 0.890 0.453 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 145 Average Difference: 0.065 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 174 Average Difference: -0.014 +/- 0.383 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: 1.287 ppm Count: 164 Average Difference: -0.154 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 152 Average Difference: -0.157 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 145 Average Difference: -0.095 +/- 0.574 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.041 0.259 RESID 2 (A): CA 52.580 52.580 52.834 -0.254 RESID 2 (A): CB 19.520 19.520 18.122 1.398 RESID 5 (K): HA 4.020 4.020 4.622 -0.602 RESID 5 (K): CA 57.010 57.010 55.703 1.307 RESID 5 (K): CB 34.070 34.070 34.053 0.017 RESID 6 (K): N 121.780 121.780 120.559 1.221 RESID 6 (K): HA 4.610 4.610 4.665 -0.055 RESID 6 (K): CA 54.380 54.380 53.439 0.941 RESID 6 (K): CB 36.280 36.280 35.792 0.488 RESID 6 (K): H 8.200 8.200 8.058 0.142 RESID 7 (W): N 119.830 119.830 119.046 0.784 RESID 7 (W): HA 5.050 5.050 4.958 0.092 RESID 7 (W): CA 57.360 57.360 56.785 0.575 RESID 7 (W): CB 31.110 31.110 30.580 0.530 RESID 7 (W): H 8.560 8.560 8.593 -0.033 RESID 8 (Y): N 119.950 119.950 121.129 -1.179 RESID 8 (Y): HA 4.730 4.730 5.142 -0.412 RESID 8 (Y): CA 57.200 57.200 56.158 1.042 RESID 8 (Y): CB 42.050 42.050 42.158 -0.109 RESID 8 (Y): H 9.240 9.240 9.515 -0.275 RESID 9 (I): N 119.610 119.610 121.574 -1.964 RESID 9 (I): HA 4.100 4.100 5.027 -0.927 RESID 9 (I): CA 61.320 61.320 60.154 1.166 RESID 9 (I): CB 38.620 38.620 38.996 -0.376 RESID 9 (I): H 9.270 9.270 9.148 0.122 RESID 10 (V): N 128.380 128.380 123.988 4.392 RESID 10 (V): HA 3.800 3.800 4.080 -0.280 RESID 10 (V): CA 61.420 61.420 60.691 0.729 RESID 10 (V): CB 32.900 32.900 32.749 0.151 RESID 10 (V): H 9.000 9.000 8.260 0.740 RESID 11 (L): N 125.330 125.330 125.559 -0.229 RESID 11 (L): HA 5.080 5.080 5.116 -0.036 RESID 11 (L): CA 53.040 53.040 53.694 -0.654 RESID 11 (L): CB 44.240 44.240 42.421 1.819 RESID 11 (L): H 8.190 8.190 8.564 -0.374 RESID 12 (T): N 116.620 116.620 111.639 4.981 RESID 12 (T): HA 4.750 4.750 4.673 0.077 RESID 12 (T): CA 59.740 59.740 60.039 -0.299 RESID 12 (T): CB 70.740 70.740 71.233 -0.493 RESID 12 (T): H 9.150 9.150 8.543 0.607 RESID 13 (M): N 120.640 120.640 120.606 0.034 RESID 13 (M): HA 4.380 4.380 4.767 -0.387 RESID 13 (M): CA 55.650 55.650 54.581 1.069 RESID 13 (M): CB 33.480 33.480 35.264 -1.784 RESID 13 (M): H 8.280 8.280 8.791 -0.511 RESID 14 (S): HA 4.240 4.240 4.208 0.032 RESID 14 (S): CA 60.050 60.050 59.952 0.098 RESID 14 (S): CB 62.840 62.840 62.638 0.202 RESID 15 (G): N 116.580 116.580 111.629 4.951 RESID 15 (G): CA 45.310 45.310 44.999 0.311 RESID 15 (G): H 9.150 9.150 8.794 0.356 RESID 16 (Y): N 119.700 119.700 119.364 0.336 RESID 16 (Y): HA 4.450 4.450 4.629 -0.179 RESID 16 (Y): CA 58.600 58.600 58.476 0.124 RESID 16 (Y): CB 38.030 38.030 39.397 -1.367 RESID 16 (Y): H 8.000 8.000 8.444 -0.444 RESID 17 (E): N 123.180 123.180 120.613 2.567 RESID 17 (E): HA 3.600 3.600 3.765 -0.165 RESID 17 (E): CA 62.540 62.540 61.426 1.114 RESID 17 (E): CB 28.630 28.630 28.987 -0.357 RESID 17 (E): H 10.430 10.430 7.832 2.598 RESID 18 (E): N 116.360 116.360 118.767 -2.407 RESID 18 (E): HA 3.810 3.810 4.008 -0.198 RESID 18 (E): CA 60.820 60.820 59.596 1.224 RESID 18 (E): CB 28.410 28.410 28.779 -0.369 RESID 18 (E): H 9.090 9.090 8.759 0.331 RESID 19 (K): N 119.760 119.760 118.371 1.389 RESID 19 (K): HA 4.170 4.170 3.974 0.196 RESID 19 (K): CA 58.390 58.390 59.204 -0.814 RESID 19 (K): CB 31.870 31.870 31.975 -0.105 RESID 19 (K): H 7.460 7.460 7.281 0.179 RESID 20 (V): N 121.290 121.290 120.753 0.537 RESID 20 (V): HA 3.680 3.680 3.830 -0.150 RESID 20 (V): CA 68.080 68.080 66.317 1.763 RESID 20 (V): CB 31.380 31.380 31.620 -0.241 RESID 20 (V): H 8.310 8.310 8.280 0.030 RESID 21 (K): N 119.620 119.620 121.025 -1.405 RESID 21 (K): HA 3.860 3.860 3.826 0.034 RESID 21 (K): CA 60.830 60.830 60.700 0.130 RESID 21 (K): CB 33.590 33.590 32.331 1.259 RESID 21 (K): H 7.860 7.860 8.394 -0.534 RESID 22 (E): N 116.940 116.940 118.286 -1.346 RESID 22 (E): HA 4.200 4.200 4.023 0.177 RESID 22 (E): CA 59.100 59.100 59.456 -0.356 RESID 22 (E): CB 30.000 30.000 29.444 0.556 RESID 22 (E): H 8.160 8.160 7.817 0.343 RESID 23 (N): N 117.540 117.540 118.504 -0.964 RESID 23 (N): HA 4.530 4.530 4.597 -0.067 RESID 23 (N): CA 56.150 56.150 56.327 -0.177 RESID 23 (N): CB 39.050 39.050 38.913 0.137 RESID 23 (N): H 8.540 8.540 7.846 0.694 RESID 24 (I): N 121.520 121.520 121.686 -0.166 RESID 24 (I): HA 3.660 3.660 3.684 -0.024 RESID 24 (I): CA 67.060 67.060 65.618 1.442 RESID 24 (I): CB 38.130 38.130 37.880 0.250 RESID 24 (I): H 8.800 8.800 8.634 0.166 RESID 25 (E): N 118.660 118.660 119.616 -0.956 RESID 25 (E): HA 3.890 3.890 3.973 -0.083 RESID 25 (E): CA 60.510 60.510 59.338 1.172 RESID 25 (E): CB 29.360 29.360 29.095 0.265 RESID 25 (E): H 8.290 8.290 8.015 0.275 RESID 26 (K): N 118.220 118.220 119.165 -0.945 RESID 26 (K): HA 4.200 4.200 4.172 0.028 RESID 26 (K): CA 59.100 59.100 58.938 0.162 RESID 26 (K): CB 32.570 32.570 32.608 -0.038 RESID 26 (K): H 8.650 8.650 7.826 0.824 RESID 27 (K): N 121.810 121.810 120.802 1.008 RESID 27 (K): HA 4.260 4.260 4.156 0.104 RESID 27 (K): CA 59.520 59.520 59.183 0.337 RESID 27 (K): CB 32.950 32.950 32.116 0.834 RESID 27 (K): H 8.000 8.000 8.387 -0.387 RESID 28 (V): N 122.370 122.370 118.746 3.624 RESID 28 (V): HA 3.660 3.660 4.075 -0.415 RESID 28 (V): CA 67.060 67.060 64.941 2.119 RESID 28 (V): CB 31.940 31.940 31.737 0.203 RESID 28 (V): H 8.710 8.710 8.028 0.682 RESID 29 (E): N 118.960 118.960 120.274 -1.314 RESID 29 (E): HA 4.050 4.050 4.091 -0.041 RESID 29 (E): CA 59.150 59.150 59.368 -0.218 RESID 29 (E): CB 29.850 29.850 28.965 0.885 RESID 29 (E): H 7.640 7.640 7.505 0.135 RESID 30 (A): N 119.820 119.820 121.808 -1.988 RESID 30 (A): HA 4.260 4.260 4.194 0.066 RESID 30 (A): CA 54.570 54.570 54.852 -0.282 RESID 30 (A): CB 19.290 19.290 18.706 0.584 RESID 30 (A): H 8.250 8.250 8.101 0.149 RESID 31 (T): N 106.190 106.190 106.643 -0.453 RESID 31 (T): HA 4.400 4.400 4.295 0.105 RESID 31 (T): CA 62.780 62.780 61.664 1.116 RESID 31 (T): CB 71.500 71.500 69.781 1.719 RESID 31 (T): H 7.970 7.970 7.522 0.448 RESID 32 (G): CA 46.330 46.330 45.975 0.355 RESID 33 (I): N 119.090 119.090 120.003 -0.913 RESID 33 (I): HA 4.230 4.230 3.890 0.340 RESID 33 (I): CA 61.220 61.220 61.861 -0.641 RESID 33 (I): CB 37.120 37.120 37.420 -0.300 RESID 33 (I): H 7.490 7.490 7.224 0.266 RESID 34 (K): N 123.550 123.550 127.011 -3.461 RESID 34 (K): HA 4.270 4.270 4.410 -0.140 RESID 34 (K): CA 57.300 57.300 56.494 0.806 RESID 34 (K): CB 33.170 33.170 34.035 -0.866 RESID 34 (K): H 7.880 7.880 8.421 -0.541 RESID 35 (N): HA 4.540 4.540 4.719 -0.179 RESID 35 (N): CA 54.190 54.190 53.831 0.359 RESID 35 (N): CB 37.990 37.990 38.273 -0.283 RESID 36 (L): N 117.980 117.980 117.591 0.389 RESID 36 (L): HA 4.370 4.370 4.495 -0.125 RESID 36 (L): CA 56.410 56.410 55.521 0.889 RESID 36 (L): CB 43.880 43.880 43.108 0.772 RESID 36 (L): H 7.640 7.640 7.563 0.077 RESID 37 (V): N 116.140 116.140 117.796 -1.656 RESID 37 (V): HA 4.310 4.310 4.087 0.223 RESID 37 (V): CA 61.400 61.400 62.121 -0.721 RESID 37 (V): CB 34.360 34.360 32.855 1.505 RESID 37 (V): H 7.430 7.430 7.527 -0.097 RESID 38 (G): N 116.760 116.760 114.656 2.104 RESID 38 (G): CA 44.770 44.770 44.135 0.635 RESID 38 (G): H 9.100 9.100 8.893 0.207 RESID 39 (R): N 126.690 126.690 120.222 6.468 RESID 39 (R): HA 4.220 4.220 4.622 -0.402 RESID 39 (R): CA 57.320 57.320 55.416 1.903 RESID 39 (R): CB 32.400 32.400 32.091 0.309 RESID 39 (R): H 8.600 8.600 8.099 0.501 RESID 40 (I): N 117.670 117.670 118.545 -0.875 RESID 40 (I): HA 5.310 5.310 4.863 0.447 RESID 40 (I): CA 60.750 60.750 59.754 0.996 RESID 40 (I): CB 41.290 41.290 40.446 0.844 RESID 40 (I): H 7.920 7.920 8.357 -0.437 RESID 41 (V): N 125.420 125.420 124.110 1.310 RESID 41 (V): HA 4.640 4.640 4.608 0.032 RESID 41 (V): CA 61.130 61.130 61.169 -0.039 RESID 41 (V): CB 36.670 36.670 36.938 -0.268 RESID 41 (V): H 9.720 9.720 9.422 0.298 RESID 42 (I): N 125.680 125.680 122.097 3.583 RESID 42 (I): HA 4.820 4.820 4.809 0.011 RESID 42 (I): CA 58.340 58.340 58.310 0.030 RESID 42 (I): CB 40.300 40.300 40.919 -0.619 RESID 42 (I): H 8.610 8.610 8.592 0.018 RESID 43 (P): HA 4.600 4.600 4.583 0.017 RESID 43 (P): CA 63.130 63.130 64.868 -1.738 RESID 43 (P): CB 31.770 31.770 32.350 -0.580 RESID 44 (I): N 123.410 123.410 119.287 4.123 RESID 44 (I): HA 4.750 4.750 4.139 0.611 RESID 44 (I): CA 59.740 59.740 63.041 -3.301 RESID 44 (I): CB 41.360 41.360 38.305 3.055 RESID 44 (I): H 8.530 8.530 7.758 0.772 RESID 45 (R): N 122.390 122.390 118.984 3.406 RESID 45 (R): HA 4.380 4.380 4.056 0.324 RESID 45 (R): CA 56.360 56.360 56.210 0.150 RESID 45 (R): CB 31.700 31.700 30.293 1.407 RESID 45 (R): H 8.440 8.440 7.622 0.818 RESID 52 (S): HA 4.510 4.510 4.299 0.211 RESID 52 (S): CA 58.340 58.340 59.053 -0.713 RESID 52 (S): CB 64.070 64.070 63.682 0.388 RESID 53 (E): N 122.640 122.640 124.237 -1.597 RESID 53 (E): HA 4.430 4.430 4.439 -0.009 RESID 53 (E): CA 55.810 55.810 55.428 0.382 RESID 53 (E): CB 31.680 31.680 32.161 -0.481 RESID 53 (E): H 8.200 8.200 8.312 -0.112 RESID 54 (K): N 123.670 123.670 119.177 4.493 RESID 54 (K): HA 4.390 4.390 3.955 0.435 RESID 54 (K): CA 56.710 56.710 56.999 -0.289 RESID 54 (K): CB 32.040 32.040 29.922 2.118 RESID 54 (K): H 8.480 8.480 8.920 -0.440 RESID 55 (L): N 124.190 124.190 119.289 4.901 RESID 55 (L): HA 3.850 3.850 3.695 0.155 RESID 55 (L): CA 57.230 57.230 55.828 1.402 RESID 55 (L): CB 43.730 43.730 41.987 1.743 RESID 55 (L): H 7.450 7.450 7.495 -0.045 RESID 56 (F): N 115.250 115.250 112.827 2.423 RESID 56 (F): HA 4.760 4.760 4.833 -0.073 RESID 56 (F): CA 53.950 53.950 53.788 0.163 RESID 56 (F): CB 39.520 39.520 40.108 -0.587 RESID 56 (F): H 8.940 8.940 7.379 1.561 RESID 57 (P): HA 4.230 4.230 4.413 -0.183 RESID 57 (P): CA 64.460 64.460 62.878 1.582 RESID 57 (P): CB 31.570 31.570 32.035 -0.465 RESID 58 (G): N 114.370 114.370 110.337 4.033 RESID 58 (G): CA 45.470 45.470 46.019 -0.549 RESID 58 (G): H 10.660 10.660 8.560 2.100 RESID 59 (Y): N 118.230 118.230 121.273 -3.043 RESID 59 (Y): HA 5.220 5.220 4.673 0.547 RESID 59 (Y): CA 54.540 54.540 57.395 -2.855 RESID 59 (Y): CB 39.190 39.190 39.474 -0.284 RESID 59 (Y): H 7.760 7.760 7.507 0.253 RESID 60 (V): N 120.900 120.900 120.477 0.423 RESID 60 (V): HA 4.180 4.180 4.130 0.050 RESID 60 (V): CA 62.380 62.380 59.784 2.596 RESID 60 (V): CB 34.570 34.570 35.488 -0.918 RESID 60 (V): H 8.790 8.790 8.012 0.778 RESID 61 (F): N 127.100 127.100 123.666 3.434 RESID 61 (F): HA 5.090 5.090 5.439 -0.349 RESID 61 (F): CA 58.240 58.240 56.593 1.647 RESID 61 (F): CB 39.400 39.400 40.993 -1.593 RESID 61 (F): H 8.490 8.490 8.362 0.128 RESID 62 (V): N 123.500 123.500 122.108 1.392 RESID 62 (V): HA 4.950 4.950 4.490 0.460 RESID 62 (V): CA 61.300 61.300 60.404 0.896 RESID 62 (V): CB 35.450 35.450 36.479 -1.029 RESID 62 (V): H 9.430 9.430 9.498 -0.068 RESID 63 (E): N 132.530 132.530 125.551 6.979 RESID 63 (E): HA 4.390 4.390 5.058 -0.668 RESID 63 (E): CA 53.970 53.970 54.143 -0.173 RESID 63 (E): CB 29.750 29.750 31.125 -1.375 RESID 63 (E): H 8.410 8.410 8.102 0.308 RESID 64 (M): N 121.990 121.990 122.466 -0.476 RESID 64 (M): HA 5.200 5.200 5.056 0.144 RESID 64 (M): CA 55.670 55.670 54.392 1.278 RESID 64 (M): CB 36.650 36.650 38.168 -1.518 RESID 64 (M): H 9.690 9.690 8.755 0.935 RESID 65 (I): N 121.320 121.320 117.871 3.449 RESID 65 (I): HA 4.200 4.200 4.559 -0.359 RESID 65 (I): CA 60.660 60.660 60.626 0.034 RESID 65 (I): CB 38.520 38.520 39.283 -0.763 RESID 65 (I): H 8.040 8.040 8.689 -0.649 RESID 66 (M): N 123.000 123.000 126.720 -3.720 RESID 66 (M): HA 4.800 4.800 4.402 0.398 RESID 66 (M): CA 52.940 52.940 56.327 -3.387 RESID 66 (M): CB 29.770 29.770 33.231 -3.461 RESID 66 (M): H 7.980 7.980 8.552 -0.572 RESID 67 (N): N 123.240 123.240 122.259 0.981 RESID 67 (N): HA 4.590 4.590 4.815 -0.225 RESID 67 (N): CA 51.180 51.180 53.026 -1.846 RESID 67 (N): CB 38.750 38.750 40.952 -2.202 RESID 67 (N): H 7.450 7.450 8.277 -0.827 RESID 68 (D): HA 4.320 4.320 4.424 -0.104 RESID 68 (D): CA 58.170 58.170 57.065 1.105 RESID 68 (D): CB 40.670 40.670 40.815 -0.145 RESID 69 (E): N 119.550 119.550 119.735 -0.185 RESID 69 (E): HA 4.050 4.050 4.240 -0.190 RESID 69 (E): CA 59.840 59.840 58.570 1.270 RESID 69 (E): CB 29.210 29.210 29.744 -0.534 RESID 69 (E): H 8.100 8.100 8.601 -0.501 RESID 70 (A): N 123.570 123.570 122.426 1.144 RESID 70 (A): HA 3.960 3.960 4.204 -0.244 RESID 70 (A): CA 55.460 55.460 54.699 0.761 RESID 70 (A): CB 20.210 20.210 17.816 2.394 RESID 70 (A): H 8.670 8.670 8.020 0.650 RESID 71 (Y): N 117.620 117.620 119.992 -2.372 RESID 71 (Y): HA 3.860 3.860 3.882 -0.022 RESID 71 (Y): CA 61.760 61.760 62.493 -0.733 RESID 71 (Y): CB 38.710 38.710 38.416 0.294 RESID 71 (Y): H 8.520 8.520 8.408 0.112 RESID 72 (N): N 116.000 116.000 117.448 -1.448 RESID 72 (N): HA 4.240 4.240 4.294 -0.054 RESID 72 (N): CA 56.370 56.370 56.238 0.132 RESID 72 (N): CB 38.560 38.560 38.410 0.151 RESID 72 (N): H 8.200 8.200 8.011 0.189 RESID 73 (F): N 121.670 121.670 118.846 2.824 RESID 73 (F): HA 4.100 4.100 4.432 -0.332 RESID 73 (F): CA 61.320 61.320 60.335 0.985 RESID 73 (F): CB 39.470 39.470 39.614 -0.144 RESID 73 (F): H 8.200 8.200 7.696 0.504 RESID 74 (V): N 117.970 117.970 119.778 -1.808 RESID 74 (V): HA 3.530 3.530 3.404 0.126 RESID 74 (V): CA 66.510 66.510 66.542 -0.032 RESID 74 (V): CB 32.350 32.350 31.448 0.902 RESID 74 (V): H 7.980 7.980 8.584 -0.604 RESID 75 (R): N 115.600 115.600 119.444 -3.844 RESID 75 (R): HA 3.780 3.780 4.203 -0.423 RESID 75 (R): CA 57.780 57.780 57.563 0.217 RESID 75 (R): CB 29.070 29.070 29.403 -0.333 RESID 75 (R): H 8.360 8.360 7.932 0.428 RESID 76 (S): N 109.450 109.450 110.547 -1.097 RESID 76 (S): HA 4.290 4.290 4.395 -0.105 RESID 76 (S): CA 58.560 58.560 57.810 0.750 RESID 76 (S): CB 63.860 63.860 63.283 0.577 RESID 76 (S): H 7.160 7.160 7.361 -0.201 RESID 77 (V): N 127.930 127.930 125.453 2.477 RESID 77 (V): HA 3.980 3.980 4.145 -0.165 RESID 77 (V): CA 61.160 61.160 59.748 1.411 RESID 77 (V): CB 32.100 32.100 32.777 -0.677 RESID 77 (V): H 7.350 7.350 7.652 -0.302 RESID 78 (P): HA 3.940 3.940 4.189 -0.249 RESID 78 (P): CA 64.500 64.500 63.356 1.144 RESID 78 (P): CB 31.420 31.420 31.716 -0.296 RESID 79 (Y): N 110.660 110.660 114.320 -3.660 RESID 79 (Y): HA 3.810 3.810 4.061 -0.251 RESID 79 (Y): CA 60.350 60.350 58.178 2.172 RESID 79 (Y): CB 35.570 35.570 36.634 -1.064 RESID 79 (Y): H 7.820 7.820 8.115 -0.295 RESID 80 (V): N 121.530 121.530 120.933 0.597 RESID 80 (V): HA 3.800 3.800 3.944 -0.144 RESID 80 (V): CA 64.720 64.720 61.869 2.851 RESID 80 (V): CB 31.480 31.480 32.047 -0.567 RESID 80 (V): H 7.700 7.700 7.315 0.385 RESID 81 (M): N 126.560 126.560 127.776 -1.216 RESID 81 (M): HA 4.550 4.550 4.527 0.023 RESID 81 (M): CA 55.450 55.450 54.734 0.716 RESID 81 (M): CB 33.710 33.710 32.719 0.991 RESID 81 (M): H 9.140 9.140 8.258 0.882 RESID 82 (G): N 104.840 104.840 104.187 0.653 RESID 82 (G): CA 44.300 44.300 45.004 -0.704 RESID 82 (G): H 7.170 7.170 7.131 0.039 RESID 83 (F): N 117.510 117.510 118.526 -1.016 RESID 83 (F): HA 5.530 5.530 5.067 0.463 RESID 83 (F): CA 56.240 56.240 56.456 -0.216 RESID 83 (F): CB 43.050 43.050 42.773 0.278 RESID 83 (F): H 8.540 8.540 8.502 0.038 RESID 84 (V): N 124.460 124.460 123.330 1.130 RESID 84 (V): HA 3.990 3.990 4.070 -0.080 RESID 84 (V): CA 66.380 66.380 63.703 2.677 RESID 84 (V): CB 31.200 31.200 31.575 -0.375 RESID 84 (V): H 8.670 8.670 8.181 0.489 RESID 85 (S): N 125.090 125.090 120.634 4.456 RESID 85 (S): HA 5.290 5.290 4.739 0.551 RESID 85 (S): CA 58.750 58.750 57.539 1.210 RESID 85 (S): CB 67.990 67.990 65.429 2.561 RESID 85 (S): H 8.610 8.610 8.127 0.483 RESID 86 (S): N 115.890 115.890 118.033 -2.143 RESID 86 (S): HA 5.290 5.290 4.557 0.733 RESID 86 (S): CA 57.760 57.760 59.206 -1.446 RESID 86 (S): CB 64.280 64.280 63.548 0.732 RESID 86 (S): H 8.580 8.580 8.906 -0.326 RESID 88 (G): CA 44.930 44.930 44.489 0.441 RESID 89 (Q): N 118.410 118.410 120.750 -2.340 RESID 89 (Q): HA 4.860 4.860 4.113 0.747 RESID 89 (Q): CA 52.360 52.360 56.281 -3.921 RESID 89 (Q): CB 30.650 30.650 28.590 2.060 RESID 89 (Q): H 7.470 7.470 8.111 -0.641 RESID 90 (P): HA 4.520 4.520 4.639 -0.119 RESID 90 (P): CA 62.940 62.940 62.529 0.411 RESID 90 (P): CB 31.710 31.710 32.469 -0.760 RESID 91 (V): N 120.070 120.070 116.531 3.539 RESID 91 (V): HA 4.200 4.200 4.798 -0.598 RESID 91 (V): CA 62.090 62.090 58.847 3.243 RESID 91 (V): CB 33.740 33.740 31.948 1.792 RESID 91 (V): H 8.110 8.110 7.878 0.232 RESID 92 (P): HA 4.420 4.420 4.637 -0.217 RESID 92 (P): CA 61.770 61.770 62.579 -0.809 RESID 92 (P): CB 31.850 31.850 32.428 -0.578 RESID 93 (V): N 123.550 123.550 121.515 2.035 RESID 93 (V): HA 3.930 3.930 4.150 -0.220 RESID 93 (V): CA 62.560 62.560 62.163 0.397 RESID 93 (V): CB 32.400 32.400 32.803 -0.403 RESID 93 (V): H 8.790 8.790 8.663 0.127 RESID 94 (K): N 127.710 127.710 126.423 1.287 RESID 94 (K): CA 57.100 57.100 56.483 0.617 RESID 94 (K): CB 33.260 33.260 33.394 -0.134 RESID 94 (K): H 8.970 8.970 8.453 0.517 RESID 96 (R): HA 4.090 4.090 3.993 0.097 RESID 96 (R): CA 58.850 58.850 58.524 0.326 RESID 96 (R): CB 30.120 30.120 29.922 0.198 RESID 97 (E): N 115.180 115.180 116.715 -1.535 RESID 97 (E): HA 4.160 4.160 4.069 0.091 RESID 97 (E): CA 58.800 58.800 57.839 0.961 RESID 97 (E): CB 30.040 30.040 29.970 0.070 RESID 97 (E): H 7.040 7.040 8.033 -0.993 RESID 98 (M): N 112.910 112.910 117.456 -4.546 RESID 98 (M): HA 4.650 4.650 4.162 0.488 RESID 98 (M): CA 53.180 53.180 57.682 -4.502 RESID 98 (M): CB 30.440 30.440 32.475 -2.035 RESID 98 (M): H 7.410 7.410 7.568 -0.158 RESID 99 (R): N 120.580 120.580 121.076 -0.496 RESID 99 (R): HA 3.930 3.930 3.927 0.003 RESID 99 (R): CA 62.380 62.380 61.619 0.761 RESID 99 (R): CB 28.580 28.580 27.819 0.761 RESID 99 (R): H 7.330 7.330 8.170 -0.840 RESID 100 (P): HA 3.870 3.870 4.116 -0.246 RESID 100 (P): CA 65.550 65.550 65.121 0.429 RESID 100 (P): CB 30.480 30.480 30.823 -0.343 RESID 101 (I): N 114.020 114.020 119.232 -5.212 RESID 101 (I): HA 3.250 3.250 3.939 -0.689 RESID 101 (I): CA 62.640 62.640 62.931 -0.291 RESID 101 (I): CB 34.990 34.990 36.828 -1.838 RESID 101 (I): H 6.300 6.300 7.884 -1.584 RESID 102 (L): N 117.890 117.890 121.325 -3.435 RESID 102 (L): HA 3.720 3.720 3.919 -0.199 RESID 102 (L): CA 57.900 57.900 57.571 0.330 RESID 102 (L): CB 41.350 41.350 39.989 1.361 RESID 102 (L): H 8.050 8.050 8.708 -0.658 RESID 103 (R): N 118.240 118.240 119.952 -1.712 RESID 103 (R): HA 4.420 4.420 4.428 -0.008 RESID 103 (R): CA 60.080 60.080 58.159 1.921 RESID 103 (R): CB 30.460 30.460 29.612 0.848 RESID 103 (R): H 8.330 8.330 7.858 0.472 RESID 104 (L): N 121.960 121.960 120.075 1.885 RESID 104 (L): HA 4.100 4.100 4.213 -0.113 RESID 104 (L): CA 58.130 58.130 57.324 0.806 RESID 104 (L): CB 42.470 42.470 42.397 0.073 RESID 104 (L): H 8.550 8.550 7.533 1.017 RESID 105 (A): N 117.500 117.500 117.274 0.226 RESID 105 (A): HA 4.480 4.480 4.309 0.171 RESID 105 (A): CA 52.210 52.210 52.350 -0.140 RESID 105 (A): CB 20.010 20.010 19.297 0.713 RESID 105 (A): H 7.810 7.810 7.966 -0.156 RESID 106 (G): N 105.720 105.720 106.567 -0.847 RESID 106 (G): CA 45.840 45.840 45.805 0.035 RESID 106 (G): H 7.610 7.610 7.583 0.027 RESID 107 (L): N 118.210 118.210 120.274 -2.064 RESID 107 (L): HA 4.420 4.420 4.424 -0.004 RESID 107 (L): CA 55.310 55.310 56.218 -0.908 RESID 107 (L): CB 43.160 43.160 43.037 0.123 RESID 107 (L): H 8.140 8.140 8.333 -0.193 RESID 108 (E): N 118.980 118.980 118.734 0.246 RESID 108 (E): HA 4.370 4.370 4.542 -0.172 RESID 108 (E): CA 55.640 55.640 55.287 0.353 RESID 108 (E): CB 33.760 33.760 31.675 2.085 RESID 108 (E): H 7.000 7.000 7.965 -0.965 RESID 109 (E): N 126.820 126.820 125.984 0.836 RESID 109 (E): H 8.650 8.650 8.753 -0.103 RESID 110 (Y): N 117.680 117.680 123.070 -5.390 RESID 110 (Y): HA 4.830 4.830 4.832 -0.002 RESID 110 (Y): CA 56.080 56.080 56.249 -0.169 RESID 110 (Y): CB 39.420 39.420 39.162 0.258 RESID 110 (Y): H 7.920 7.920 8.189 -0.269 RESID 111 (E): N 120.850 120.850 120.681 0.169 RESID 111 (E): HA 4.430 4.430 4.187 0.243 RESID 111 (E): CA 54.840 54.840 56.298 -1.458 RESID 111 (E): CB 31.770 31.770 30.391 1.379 RESID 111 (E): H 8.500 8.500 8.636 -0.136 RESID 112 (E): N 125.130 125.130 118.753 6.377 RESID 112 (E): HA 4.330 4.330 4.554 -0.224 RESID 112 (E): CA 57.150 57.150 55.508 1.642 RESID 112 (E): CB 30.920 30.920 32.221 -1.302 RESID 112 (E): H 8.660 8.660 8.336 0.324 RESID 113 (K): N 125.310 125.310 122.057 3.253 RESID 113 (K): HA 4.540 4.540 4.250 0.290 RESID 113 (K): CA 55.470 55.470 57.481 -2.011 RESID 113 (K): CB 33.290 33.290 32.541 0.749 RESID 113 (K): H 8.600 8.600 8.608 -0.008 RESID 114 (K): N 120.070 120.070 122.871 -2.801 RESID 114 (K): HA 4.290 4.290 4.327 -0.037 RESID 114 (K): CA 56.700 56.700 56.537 0.163 RESID 114 (K): CB 33.650 33.650 32.647 1.003 RESID 114 (K): H 7.670 7.670 8.563 -0.893 RESID 115 (K): N 123.550 123.550 120.011 3.539 RESID 115 (K): HA 4.700 4.700 4.726 -0.026 RESID 115 (K): CA 53.880 53.880 53.492 0.388 RESID 115 (K): CB 33.340 33.340 32.353 0.987 RESID 115 (K): H 8.650 8.650 7.862 0.788 RESID 116 (P): HA 4.620 4.620 4.441 0.179 RESID 116 (P): CA 63.190 63.190 62.940 0.250 RESID 116 (P): CB 33.720 33.720 30.189 3.531 RESID 117 (V): N 123.520 123.520 117.376 6.144 RESID 117 (V): HA 4.890 4.890 4.510 0.380 RESID 117 (V): CA 58.080 58.080 60.034 -1.954 RESID 117 (V): CB 34.620 34.620 35.099 -0.479 RESID 117 (V): H 8.240 8.240 7.774 0.466 RESID 118 (K): N 126.560 126.560 123.906 2.654 RESID 118 (K): HA 4.500 4.500 4.293 0.207 RESID 118 (K): CA 55.410 55.410 57.036 -1.626 RESID 118 (K): CB 33.540 33.540 32.967 0.573 RESID 118 (K): H 9.140 9.140 8.365 0.775 RESID 119 (V): N 119.320 119.320 125.690 -6.370 RESID 119 (V): HA 4.150 4.150 4.377 -0.227 RESID 119 (V): CA 62.170 62.170 60.897 1.273 RESID 119 (V): CB 33.410 33.410 33.256 0.154 RESID 119 (V): H 7.850 7.850 8.458 -0.608 RESID 120 (E): N 122.780 122.780 126.262 -3.482 RESID 120 (E): HA 4.280 4.280 5.090 -0.810 RESID 120 (E): CA 56.130 56.130 55.687 0.443 RESID 120 (E): CB 30.150 30.150 33.268 -3.118 RESID 120 (E): H 8.250 8.250 8.434 -0.184 RESID 121 (L): N 124.100 124.100 118.004 6.096 RESID 121 (L): HA 4.220 4.220 4.250 -0.030 RESID 121 (L): CA 55.410 55.410 54.588 0.822 RESID 121 (L): CB 42.390 42.390 43.289 -0.899 RESID 121 (L): H 8.150 8.150 8.161 -0.011 RESID 122 (G): CA 45.750 45.750 45.812 -0.062 RESID 123 (F): N 117.520 117.520 120.018 -2.498 RESID 123 (F): HA 4.700 4.700 4.651 0.049 RESID 123 (F): CA 57.200 57.200 56.131 1.069 RESID 123 (F): CB 42.130 42.130 40.207 1.923 RESID 123 (F): H 7.140 7.140 7.667 -0.527 RESID 124 (K): N 120.210 120.210 123.370 -3.160 RESID 124 (K): HA 4.590 4.590 4.587 0.003 RESID 124 (K): CA 54.380 54.380 53.870 0.510 RESID 124 (K): CB 35.890 35.890 35.634 0.256 RESID 124 (K): H 8.910 8.910 7.905 1.005 RESID 125 (V): N 120.870 120.870 120.348 0.522 RESID 125 (V): HA 3.260 3.260 3.638 -0.378 RESID 125 (V): CA 65.800 65.800 65.328 0.472 RESID 125 (V): CB 31.390 31.390 30.998 0.392 RESID 125 (V): H 8.280 8.280 8.503 -0.223 RESID 126 (G): N 116.260 116.260 116.585 -0.325 RESID 126 (G): CA 44.670 44.670 45.020 -0.350 RESID 126 (G): H 8.930 8.930 9.472 -0.542 RESID 127 (D): N 121.210 121.210 122.310 -1.100 RESID 127 (D): HA 4.640 4.640 4.543 0.097 RESID 127 (D): CA 55.500 55.500 55.626 -0.126 RESID 127 (D): CB 41.760 41.760 41.435 0.325 RESID 127 (D): H 7.970 7.970 7.839 0.131 RESID 128 (M): N 120.470 120.470 119.771 0.699 RESID 128 (M): HA 5.190 5.190 4.657 0.533 RESID 128 (M): CA 54.540 54.540 55.352 -0.812 RESID 128 (M): CB 33.620 33.620 34.354 -0.734 RESID 128 (M): H 8.650 8.650 8.213 0.437 RESID 129 (V): N 114.560 114.560 119.024 -4.464 RESID 129 (V): HA 5.110 5.110 4.891 0.219 RESID 129 (V): CA 58.300 58.300 59.522 -1.222 RESID 129 (V): CB 35.920 35.920 35.553 0.367 RESID 129 (V): H 8.880 8.880 9.162 -0.282 RESID 130 (K): N 120.350 120.350 124.624 -4.274 RESID 130 (K): HA 4.740 4.740 4.947 -0.207 RESID 130 (K): CA 54.570 54.570 54.789 -0.219 RESID 130 (K): CB 34.950 34.950 35.568 -0.618 RESID 130 (K): H 9.050 9.050 8.191 0.859 RESID 131 (I): N 127.180 127.180 125.011 2.169 RESID 131 (I): HA 4.330 4.330 4.026 0.304 RESID 131 (I): CA 62.590 62.590 62.888 -0.298 RESID 131 (I): CB 37.370 37.370 39.057 -1.687 RESID 131 (I): H 8.980 8.980 9.113 -0.133 RESID 132 (I): N 120.530 120.530 115.441 5.089 RESID 132 (I): HA 4.770 4.770 4.713 0.057 RESID 132 (I): CA 60.670 60.670 60.731 -0.062 RESID 132 (I): CB 39.030 39.030 40.006 -0.976 RESID 132 (I): H 8.670 8.670 8.150 0.520 RESID 133 (S): N 112.190 112.190 116.050 -3.860 RESID 133 (S): HA 4.910 4.910 4.710 0.200 RESID 133 (S): CA 56.580 56.580 58.007 -1.427 RESID 133 (S): CB 64.760 64.760 66.121 -1.361 RESID 133 (S): H 7.250 7.250 7.624 -0.374 RESID 134 (G): N 111.110 111.110 111.844 -0.734 RESID 134 (G): CA 44.850 44.850 44.842 0.008 RESID 134 (G): H 9.220 9.220 8.456 0.764 RESID 135 (P): HA 3.380 3.380 4.396 -1.016 RESID 135 (P): CA 65.420 65.420 64.617 0.803 RESID 135 (P): CB 31.410 31.410 31.943 -0.533 RESID 136 (F): N 111.160 111.160 116.242 -5.082 RESID 136 (F): HA 4.000 4.000 4.768 -0.768 RESID 136 (F): CA 58.190 58.190 56.970 1.220 RESID 136 (F): CB 38.040 38.040 38.670 -0.630 RESID 136 (F): H 8.850 8.850 8.197 0.653 RESID 137 (E): N 120.490 120.490 121.252 -0.762 RESID 137 (E): HA 3.360 3.360 4.040 -0.680 RESID 137 (E): CA 58.850 58.850 58.445 0.405 RESID 137 (E): CB 30.110 30.110 29.740 0.370 RESID 137 (E): H 7.020 7.020 7.417 -0.397 RESID 138 (D): N 120.360 120.360 118.000 2.360 RESID 138 (D): HA 2.960 2.960 4.220 -1.260 RESID 138 (D): CA 58.280 58.280 55.669 2.611 RESID 138 (D): CB 40.260 40.260 38.537 1.723 RESID 138 (D): H 9.180 9.180 8.619 0.561 RESID 139 (F): N 120.410 120.410 120.356 0.054 RESID 139 (F): HA 4.500 4.500 4.712 -0.212 RESID 139 (F): CA 59.230 59.230 56.463 2.767 RESID 139 (F): CB 39.830 39.830 42.257 -2.427 RESID 139 (F): H 8.550 8.550 7.650 0.900 RESID 140 (A): N 121.810 121.810 129.275 -7.465 RESID 140 (A): HA 5.450 5.450 4.416 1.034 RESID 140 (A): CA 50.380 50.380 51.979 -1.599 RESID 140 (A): CB 21.920 21.920 19.801 2.119 RESID 140 (A): H 8.300 8.300 8.746 -0.446 RESID 141 (G): N 105.320 105.320 109.303 -3.983 RESID 141 (G): CA 45.850 45.850 44.204 1.646 RESID 141 (G): H 8.760 8.760 9.012 -0.252 RESID 142 (V): N 117.750 117.750 119.719 -1.969 RESID 142 (V): HA 4.950 4.950 4.804 0.146 RESID 142 (V): CA 59.900 59.900 59.579 0.321 RESID 142 (V): CB 35.140 35.140 35.595 -0.455 RESID 142 (V): H 7.710 7.710 7.952 -0.242 RESID 143 (I): N 125.750 125.750 129.322 -3.572 RESID 143 (I): HA 3.830 3.830 4.094 -0.264 RESID 143 (I): CA 63.850 63.850 62.892 0.958 RESID 143 (I): CB 38.010 38.010 37.134 0.876 RESID 143 (I): H 8.950 8.950 9.027 -0.077 RESID 144 (K): N 129.890 129.890 130.014 -0.124 RESID 144 (K): HA 4.550 4.550 4.428 0.122 RESID 144 (K): CA 55.470 55.470 56.672 -1.202 RESID 144 (K): CB 33.700 33.700 34.293 -0.593 RESID 144 (K): H 9.460 9.460 8.932 0.528 RESID 145 (E): N 116.400 116.400 117.670 -1.270 RESID 145 (E): HA 4.510 4.510 4.580 -0.070 RESID 145 (E): CA 55.370 55.370 55.476 -0.106 RESID 145 (E): CB 34.530 34.530 34.642 -0.113 RESID 145 (E): H 7.690 7.690 7.983 -0.293 RESID 146 (I): N 121.680 121.680 120.799 0.881 RESID 146 (I): HA 4.390 4.390 4.399 -0.009 RESID 146 (I): CA 61.130 61.130 59.782 1.348 RESID 146 (I): CB 41.670 41.670 40.452 1.218 RESID 146 (I): H 8.600 8.600 8.622 -0.022 RESID 147 (D): N 126.170 126.170 128.616 -2.446 RESID 147 (D): HA 5.280 5.280 5.155 0.125 RESID 147 (D): CA 50.150 50.150 51.071 -0.921 RESID 147 (D): CB 42.160 42.160 42.333 -0.173 RESID 147 (D): H 8.750 8.750 8.721 0.029 RESID 148 (P): HA 4.280 4.280 4.471 -0.191 RESID 148 (P): CA 64.430 64.430 63.201 1.229 RESID 148 (P): CB 32.390 32.390 32.899 -0.509 RESID 149 (E): N 118.410 118.410 114.678 3.732 RESID 149 (E): HA 4.200 4.200 4.057 0.143 RESID 149 (E): CA 59.100 59.100 58.349 0.751 RESID 149 (E): CB 29.750 29.750 28.450 1.300 RESID 149 (E): H 8.040 8.040 8.938 -0.898 RESID 150 (R): N 116.020 116.020 118.071 -2.051 RESID 150 (R): HA 4.290 4.290 4.538 -0.248 RESID 150 (R): CA 56.190 56.190 55.466 0.724 RESID 150 (R): CB 30.960 30.960 31.691 -0.731 RESID 150 (R): H 7.280 7.280 7.558 -0.278 RESID 151 (Q): N 114.990 114.990 115.173 -0.183 RESID 151 (Q): HA 3.590 3.590 3.981 -0.391 RESID 151 (Q): CA 57.040 57.040 56.626 0.414 RESID 151 (Q): CB 26.010 26.010 26.086 -0.076 RESID 151 (Q): H 7.890 7.890 8.186 -0.296 RESID 152 (E): N 113.990 113.990 117.621 -3.631 RESID 152 (E): HA 5.040 5.040 4.922 0.118 RESID 152 (E): CA 53.950 53.950 54.772 -0.821 RESID 152 (E): CB 35.060 35.060 33.921 1.139 RESID 152 (E): H 7.340 7.340 7.753 -0.413 RESID 153 (L): N 121.100 121.100 124.580 -3.480 RESID 153 (L): HA 4.830 4.830 4.762 0.068 RESID 153 (L): CA 52.880 52.880 54.077 -1.197 RESID 153 (L): CB 45.660 45.660 45.092 0.568 RESID 153 (L): H 9.300 9.300 8.262 1.038 RESID 154 (K): N 121.320 121.320 126.211 -4.891 RESID 154 (K): HA 4.940 4.940 4.665 0.275 RESID 154 (K): CA 55.500 55.500 56.481 -0.981 RESID 154 (K): CB 34.010 34.010 33.029 0.981 RESID 154 (K): H 8.460 8.460 8.836 -0.376 RESID 155 (V): N 127.860 127.860 119.617 8.243 RESID 155 (V): HA 4.550 4.550 5.161 -0.611 RESID 155 (V): CA 59.870 59.870 58.397 1.473 RESID 155 (V): CB 34.630 34.630 34.963 -0.333 RESID 155 (V): H 9.180 9.180 8.235 0.945 RESID 156 (N): N 125.400 125.400 121.847 3.553 RESID 156 (N): HA 5.160 5.160 5.078 0.082 RESID 156 (N): CA 51.840 51.840 52.107 -0.267 RESID 156 (N): CB 39.030 39.030 39.091 -0.061 RESID 156 (N): H 8.780 8.780 8.821 -0.041 RESID 157 (V): N 124.660 124.660 125.488 -0.828 RESID 157 (V): HA 4.550 4.550 4.226 0.324 RESID 157 (V): CA 60.210 60.210 61.719 -1.509 RESID 157 (V): CB 34.310 34.310 34.534 -0.224 RESID 157 (V): H 8.640 8.640 8.640 -0.000 RESID 158 (T): N 122.050 122.050 122.236 -0.186 RESID 158 (T): HA 4.910 4.910 4.805 0.105 RESID 158 (T): CA 62.610 62.610 63.141 -0.530 RESID 158 (T): CB 68.790 68.790 68.902 -0.112 RESID 158 (T): H 8.940 8.940 8.712 0.228 RESID 159 (I): N 126.810 126.810 121.715 5.095 RESID 159 (I): HA 4.400 4.400 4.606 -0.206 RESID 159 (I): CA 60.610 60.610 60.557 0.053 RESID 159 (I): CB 40.440 40.440 41.363 -0.923 RESID 159 (I): H 8.650 8.650 9.153 -0.503 RESID 160 (F): N 124.300 124.300 124.593 -0.293 RESID 160 (F): HA 4.510 4.510 4.304 0.206 RESID 160 (F): CA 57.650 57.650 58.447 -0.797 RESID 160 (F): CB 37.160 37.160 36.730 0.430 RESID 160 (F): H 8.820 8.820 8.676 0.144 RESID 161 (G): N 103.930 103.930 104.607 -0.677 RESID 161 (G): CA 45.840 45.840 45.607 0.233 RESID 161 (G): H 8.770 8.770 8.871 -0.101 RESID 162 (R): N 120.370 120.370 119.730 0.640 RESID 162 (R): HA 4.800 4.800 4.654 0.146 RESID 162 (R): CA 54.440 54.440 54.707 -0.267 RESID 162 (R): CB 33.230 33.230 33.423 -0.193 RESID 162 (R): H 8.130 8.130 7.800 0.330 RESID 163 (E): N 124.060 124.060 124.287 -0.227 RESID 163 (E): HA 4.630 4.630 5.216 -0.586 RESID 163 (E): CA 57.060 57.060 56.196 0.864 RESID 163 (E): CB 30.500 30.500 30.698 -0.198 RESID 163 (E): H 8.570 8.570 8.708 -0.138 RESID 164 (T): N 124.450 124.450 121.021 3.429 RESID 164 (T): HA 4.760 4.760 4.850 -0.090 RESID 164 (T): CA 59.940 59.940 59.236 0.704 RESID 164 (T): CB 72.470 72.470 69.860 2.610 RESID 164 (T): H 9.240 9.240 8.807 0.433 RESID 165 (P): HA 4.990 4.990 4.844 0.146 RESID 165 (P): CA 61.870 61.870 62.366 -0.496 RESID 165 (P): CB 32.190 32.190 32.290 -0.100 RESID 166 (V): N 123.880 123.880 123.298 0.582 RESID 166 (V): HA 3.980 3.980 4.327 -0.347 RESID 166 (V): CA 61.220 61.220 58.855 2.365 RESID 166 (V): CB 34.640 34.640 35.602 -0.962 RESID 166 (V): H 9.080 9.080 8.985 0.095 RESID 167 (V): N 126.090 126.090 127.819 -1.729 RESID 167 (V): HA 4.800 4.800 4.031 0.769 RESID 167 (V): CA 62.160 62.160 62.664 -0.505 RESID 167 (V): CB 31.990 31.990 31.682 0.308 RESID 167 (V): H 8.090 8.090 8.270 -0.180 RESID 168 (L): N 129.390 129.390 126.507 2.883 RESID 168 (L): HA 4.820 4.820 4.841 -0.021 RESID 168 (L): CA 53.320 53.320 53.172 0.148 RESID 168 (L): CB 45.750 45.750 45.375 0.375 RESID 168 (L): H 8.910 8.910 7.830 1.080 RESID 169 (H): N 122.080 122.080 119.086 2.994 RESID 169 (H): HA 4.960 4.960 4.632 0.328 RESID 169 (H): CA 57.680 57.680 56.700 0.980 RESID 169 (H): CB 32.810 32.810 30.156 2.654 RESID 169 (H): H 9.530 9.530 9.636 -0.106 RESID 170 (V): N 120.580 120.580 124.868 -4.288 RESID 170 (V): HA 3.640 3.640 3.619 0.021 RESID 170 (V): CA 65.250 65.250 66.539 -1.289 RESID 170 (V): CB 31.630 31.630 31.040 0.590 RESID 170 (V): H 7.340 7.340 8.287 -0.947 RESID 171 (S): N 115.320 115.320 111.974 3.346 RESID 171 (S): HA 4.460 4.460 4.355 0.105 RESID 171 (S): CA 60.240 60.240 60.158 0.082 RESID 171 (S): CB 64.180 64.180 62.821 1.359 RESID 171 (S): H 8.680 8.680 8.668 0.012 RESID 172 (E): N 119.030 119.030 120.501 -1.471 RESID 172 (E): HA 4.300 4.300 4.451 -0.151 RESID 172 (E): CA 57.180 57.180 56.517 0.662 RESID 172 (E): CB 31.500 31.500 30.473 1.027 RESID 172 (E): H 8.290 8.290 8.050 0.240 RESID 173 (V): N 108.830 108.830 116.417 -7.587 RESID 173 (V): HA 5.510 5.510 4.588 0.922 RESID 173 (V): CA 58.440 58.440 59.376 -0.936 RESID 173 (V): CB 36.250 36.250 35.051 1.199 RESID 173 (V): H 7.240 7.240 7.475 -0.235 RESID 174 (E): N 118.050 118.050 121.307 -3.257 RESID 174 (E): HA 4.810 4.810 4.935 -0.125 RESID 174 (E): CA 54.810 54.810 54.840 -0.030 RESID 174 (E): CB 34.430 34.430 33.913 0.517 RESID 174 (E): H 8.900 8.900 8.375 0.525 RESID 175 (K): N 124.160 124.160 124.245 -0.085 RESID 175 (K): HA 4.460 4.460 4.585 -0.125 RESID 175 (K): CA 58.020 58.020 55.809 2.211 RESID 175 (K): CB 33.560 33.560 31.752 1.808 RESID 175 (K): H 8.960 8.960 8.985 -0.025 RESID 176 (I): N 124.620 124.620 119.063 5.557 RESID 176 (I): HA 4.220 4.220 3.865 0.355 RESID 176 (I): CA 61.780 61.780 61.938 -0.158 RESID 176 (I): CB 39.030 39.030 36.755 2.275 RESID 176 (I): H 8.140 8.140 8.397 -0.257 N HA C CA CB H RESID 5 (K): ----- -0.602 ----- 1.307 0.017 ----- RESID 6 (K): 1.221 -0.055 ----- 0.941 0.488 0.142 RESID 7 (W): 0.784 0.092 ----- 0.575 0.530 -0.033 RESID 8 (Y): -1.179 -0.412 ----- 1.042 -0.109 -0.275 RESID 9 (I): -1.964 -0.927 ----- 1.166 -0.376 0.122 RESID 10 (V): 4.392 -0.280 ----- 0.729 0.151 0.740 RESID 11 (L): -0.229 -0.036 ----- -0.654 1.819 -0.374 RESID 12 (T): 4.981 0.077 ----- -0.299 -0.493 0.607 RESID 13 (M): 0.034 -0.387 ----- 1.069 -1.784 -0.511 RESID 14 (S): ----- 0.032 ----- 0.098 0.202 ----- RESID 15 (G): 4.951 ----- ----- 0.311 ----- 0.356 RESID 16 (Y): 0.336 -0.179 ----- 0.124 -1.367 -0.444 RESID 17 (E): 2.567 -0.165 ----- 1.114 -0.357 2.598 RESID 18 (E): -2.407 -0.198 ----- 1.224 -0.369 0.331 RESID 19 (K): 1.389 0.196 ----- -0.814 -0.105 0.179 RESID 20 (V): 0.537 -0.150 ----- 1.763 -0.241 0.030 RESID 21 (K): -1.405 0.034 ----- 0.130 1.259 -0.534 RESID 22 (E): -1.346 0.177 ----- -0.356 0.556 0.343 RESID 23 (N): -0.964 -0.067 ----- -0.177 0.137 0.694 RESID 24 (I): -0.166 -0.024 ----- 1.442 0.250 0.166 RESID 25 (E): -0.956 -0.083 ----- 1.172 0.265 0.275 RESID 26 (K): -0.945 0.028 ----- 0.162 -0.038 0.824 RESID 27 (K): 1.008 0.104 ----- 0.337 0.834 -0.387 RESID 28 (V): 3.624 -0.415 ----- 2.119 0.203 0.682 RESID 29 (E): -1.314 -0.041 ----- -0.218 0.885 0.135 RESID 30 (A): -1.988 0.066 ----- -0.282 0.584 0.149 RESID 31 (T): -0.453 0.105 ----- 1.116 1.719 0.448 RESID 32 (G): ----- ----- ----- 0.355 ----- ----- RESID 33 (I): -0.913 0.340 ----- -0.641 -0.300 0.266 RESID 34 (K): -3.461 -0.140 ----- 0.806 -0.866 -0.541 RESID 35 (N): ----- -0.179 ----- 0.359 -0.283 ----- RESID 36 (L): 0.389 -0.125 ----- 0.889 0.772 0.077 RESID 37 (V): -1.656 0.223 ----- -0.721 1.505 -0.097 RESID 38 (G): 2.104 ----- ----- 0.635 ----- 0.207 RESID 39 (R): 6.468 -0.402 ----- 1.903 0.309 0.501 RESID 40 (I): -0.875 0.447 ----- 0.996 0.844 -0.437 RESID 41 (V): 1.310 0.032 ----- -0.039 -0.268 0.298 RESID 42 (I): 3.583 0.011 ----- 0.030 -0.619 0.018 RESID 43 (P): ----- 0.017 ----- -1.738 -0.580 ----- RESID 44 (I): 4.123 0.611 ----- -3.301 3.055 0.772 RESID 45 (R): 3.406 0.324 ----- 0.150 1.407 0.818 RESID 52 (S): ----- 0.211 ----- -0.713 0.388 ----- RESID 53 (E): -1.597 -0.009 ----- 0.382 -0.481 -0.112 RESID 54 (K): 4.493 0.435 ----- -0.289 2.118 -0.440 RESID 55 (L): 4.901 0.155 ----- 1.402 1.743 -0.045 RESID 56 (F): 2.423 -0.073 ----- 0.163 -0.587 1.561 RESID 57 (P): ----- -0.183 ----- 1.582 -0.465 ----- RESID 58 (G): 4.033 ----- ----- -0.549 ----- 2.100 RESID 59 (Y): -3.043 0.547 ----- -2.855 -0.284 0.253 RESID 60 (V): 0.423 0.050 ----- 2.596 -0.918 0.778 RESID 61 (F): 3.434 -0.349 ----- 1.647 -1.593 0.128 RESID 62 (V): 1.392 0.460 ----- 0.896 -1.029 -0.068 RESID 63 (E): 6.979 -0.668 ----- -0.173 -1.375 0.308 RESID 64 (M): -0.476 0.144 ----- 1.278 -1.518 0.935 RESID 65 (I): 3.449 -0.359 ----- 0.034 -0.763 -0.649 RESID 66 (M): -3.720 0.398 ----- -3.387 -3.461 -0.572 RESID 67 (N): 0.981 -0.225 ----- -1.846 -2.202 -0.827 RESID 68 (D): ----- -0.104 ----- 1.105 -0.145 ----- RESID 69 (E): -0.185 -0.190 ----- 1.270 -0.534 -0.501 RESID 70 (A): 1.144 -0.244 ----- 0.761 2.394 0.650 RESID 71 (Y): -2.372 -0.022 ----- -0.733 0.294 0.112 RESID 72 (N): -1.448 -0.054 ----- 0.132 0.151 0.189 RESID 73 (F): 2.824 -0.332 ----- 0.985 -0.144 0.504 RESID 74 (V): -1.808 0.126 ----- -0.032 0.902 -0.604 RESID 75 (R): -3.844 -0.423 ----- 0.217 -0.333 0.428 RESID 76 (S): -1.097 -0.105 ----- 0.750 0.577 -0.201 RESID 77 (V): 2.477 -0.165 ----- 1.411 -0.677 -0.302 RESID 78 (P): ----- -0.249 ----- 1.144 -0.296 ----- RESID 79 (Y): -3.660 -0.251 ----- 2.172 -1.064 -0.295 RESID 80 (V): 0.597 -0.144 ----- 2.851 -0.567 0.385 RESID 81 (M): -1.216 0.023 ----- 0.716 0.991 0.882 RESID 82 (G): 0.653 ----- ----- -0.704 ----- 0.039 RESID 83 (F): -1.016 0.463 ----- -0.216 0.278 0.038 RESID 84 (V): 1.130 -0.080 ----- 2.677 -0.375 0.489 RESID 85 (S): 4.456 0.551 ----- 1.210 2.561 0.483 RESID 86 (S): -2.143 0.733 ----- -1.446 0.732 -0.326 RESID 88 (G): ----- ----- ----- 0.441 ----- ----- RESID 89 (Q): -2.340 0.747 ----- -3.921 2.060 -0.641 RESID 90 (P): ----- -0.119 ----- 0.411 -0.760 ----- RESID 91 (V): 3.539 -0.598 ----- 3.243 1.792 0.232 RESID 92 (P): ----- -0.217 ----- -0.809 -0.578 ----- RESID 93 (V): 2.035 -0.220 ----- 0.397 -0.403 0.127 RESID 94 (K): 1.287 ----- ----- 0.617 -0.134 0.517 RESID 96 (R): ----- 0.097 ----- 0.326 0.198 ----- RESID 97 (E): -1.535 0.091 ----- 0.961 0.070 -0.993 RESID 98 (M): -4.546 0.488 ----- -4.502 -2.035 -0.158 RESID 99 (R): -0.496 0.003 ----- 0.761 0.761 -0.840 RESID 100 (P): ----- -0.246 ----- 0.429 -0.343 ----- RESID 101 (I): -5.212 -0.689 ----- -0.291 -1.838 -1.584 RESID 102 (L): -3.435 -0.199 ----- 0.330 1.361 -0.658 RESID 103 (R): -1.712 -0.008 ----- 1.921 0.848 0.472 RESID 104 (L): 1.885 -0.113 ----- 0.806 0.073 1.017 RESID 105 (A): 0.226 0.171 ----- -0.140 0.713 -0.156 RESID 106 (G): -0.847 ----- ----- 0.035 ----- 0.027 RESID 107 (L): -2.064 -0.004 ----- -0.908 0.123 -0.193 RESID 108 (E): 0.246 -0.172 ----- 0.353 2.085 -0.965 RESID 109 (E): 0.836 ----- ----- ----- ----- -0.103 RESID 110 (Y): -5.390 -0.002 ----- -0.169 0.258 -0.269 RESID 111 (E): 0.169 0.243 ----- -1.458 1.379 -0.136 RESID 112 (E): 6.377 -0.224 ----- 1.642 -1.302 0.324 RESID 113 (K): 3.253 0.290 ----- -2.011 0.749 -0.008 RESID 114 (K): -2.801 -0.037 ----- 0.163 1.003 -0.893 RESID 115 (K): 3.539 -0.026 ----- 0.388 0.987 0.788 RESID 116 (P): ----- 0.179 ----- 0.250 3.531 ----- RESID 117 (V): 6.144 0.380 ----- -1.954 -0.479 0.466 RESID 118 (K): 2.654 0.207 ----- -1.626 0.573 0.775 RESID 119 (V): -6.370 -0.227 ----- 1.273 0.154 -0.608 RESID 120 (E): -3.482 -0.810 ----- 0.443 -3.118 -0.184 RESID 121 (L): 6.096 -0.030 ----- 0.822 -0.899 -0.011 RESID 122 (G): ----- ----- ----- -0.062 ----- ----- RESID 123 (F): -2.498 0.049 ----- 1.069 1.923 -0.527 RESID 124 (K): -3.160 0.003 ----- 0.510 0.256 1.005 RESID 125 (V): 0.522 -0.378 ----- 0.472 0.392 -0.223 RESID 126 (G): -0.325 ----- ----- -0.350 ----- -0.542 RESID 127 (D): -1.100 0.097 ----- -0.126 0.325 0.131 RESID 128 (M): 0.699 0.533 ----- -0.812 -0.734 0.437 RESID 129 (V): -4.464 0.219 ----- -1.222 0.367 -0.282 RESID 130 (K): -4.274 -0.207 ----- -0.219 -0.618 0.859 RESID 131 (I): 2.169 0.304 ----- -0.298 -1.687 -0.133 RESID 132 (I): 5.089 0.057 ----- -0.062 -0.976 0.520 RESID 133 (S): -3.860 0.200 ----- -1.427 -1.361 -0.374 RESID 134 (G): -0.734 ----- ----- 0.008 ----- 0.764 RESID 135 (P): ----- -1.016 ----- 0.803 -0.533 ----- RESID 136 (F): -5.082 -0.768 ----- 1.220 -0.630 0.653 RESID 137 (E): -0.762 -0.680 ----- 0.405 0.370 -0.397 RESID 138 (D): 2.360 -1.260 ----- 2.611 1.723 0.561 RESID 139 (F): 0.054 -0.212 ----- 2.767 -2.427 0.900 RESID 140 (A): -7.465 1.034 ----- -1.599 2.119 -0.446 RESID 141 (G): -3.983 ----- ----- 1.646 ----- -0.252 RESID 142 (V): -1.969 0.146 ----- 0.321 -0.455 -0.242 RESID 143 (I): -3.572 -0.264 ----- 0.958 0.876 -0.077 RESID 144 (K): -0.124 0.122 ----- -1.202 -0.593 0.528 RESID 145 (E): -1.270 -0.070 ----- -0.106 -0.113 -0.293 RESID 146 (I): 0.881 -0.009 ----- 1.348 1.218 -0.022 RESID 147 (D): -2.446 0.125 ----- -0.921 -0.173 0.029 RESID 148 (P): ----- -0.191 ----- 1.229 -0.509 ----- RESID 149 (E): 3.732 0.143 ----- 0.751 1.300 -0.898 RESID 150 (R): -2.051 -0.248 ----- 0.724 -0.731 -0.278 RESID 151 (Q): -0.183 -0.391 ----- 0.414 -0.076 -0.296 RESID 152 (E): -3.631 0.118 ----- -0.821 1.139 -0.413 RESID 153 (L): -3.480 0.068 ----- -1.197 0.568 1.038 RESID 154 (K): -4.891 0.275 ----- -0.981 0.981 -0.376 RESID 155 (V): 8.243 -0.611 ----- 1.473 -0.333 0.945 RESID 156 (N): 3.553 0.082 ----- -0.267 -0.061 -0.041 RESID 157 (V): -0.828 0.324 ----- -1.509 -0.224 -0.000 RESID 158 (T): -0.186 0.105 ----- -0.530 -0.112 0.228 RESID 159 (I): 5.095 -0.206 ----- 0.053 -0.923 -0.503 RESID 160 (F): -0.293 0.206 ----- -0.797 0.430 0.144 RESID 161 (G): -0.677 ----- ----- 0.233 ----- -0.101 RESID 162 (R): 0.640 0.146 ----- -0.267 -0.193 0.330 RESID 163 (E): -0.227 -0.586 ----- 0.864 -0.198 -0.138 RESID 164 (T): 3.429 -0.090 ----- 0.704 2.610 0.433 RESID 165 (P): ----- 0.146 ----- -0.496 -0.100 ----- RESID 166 (V): 0.582 -0.347 ----- 2.365 -0.962 0.095 RESID 167 (V): -1.729 0.769 ----- -0.505 0.308 -0.180 RESID 168 (L): 2.883 -0.021 ----- 0.148 0.375 1.080 RESID 169 (H): 2.994 0.328 ----- 0.980 2.654 -0.106 RESID 170 (V): -4.288 0.021 ----- -1.289 0.590 -0.947 RESID 171 (S): 3.346 0.105 ----- 0.082 1.359 0.012 RESID 172 (E): -1.471 -0.151 ----- 0.662 1.027 0.240 RESID 173 (V): -7.587 0.922 ----- -0.936 1.199 -0.235 RESID 174 (E): -3.257 -0.125 ----- -0.030 0.517 0.525 RESID 175 (K): -0.085 -0.125 ----- 2.211 1.808 -0.025 RESID 176 (I): 5.557 0.355 ----- -0.158 2.275 -0.257 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 145 Average Difference: -0.076 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 174 Average Difference: 0.006 +/- 0.376 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: 1.243 ppm Count: 164 Average Difference: -0.220 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 152 Average Difference: -0.172 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 145 Average Difference: -0.087 +/- 0.582 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.125 0.175 RESID 2 (A): CA 52.580 52.580 54.163 -1.583 RESID 2 (A): CB 19.520 19.520 19.171 0.349 RESID 5 (K): HA 4.020 4.020 4.544 -0.524 RESID 5 (K): CA 57.010 57.010 55.205 1.805 RESID 5 (K): CB 34.070 34.070 34.793 -0.723 RESID 6 (K): N 121.780 121.780 119.899 1.881 RESID 6 (K): HA 4.610 4.610 4.607 0.003 RESID 6 (K): CA 54.380 54.380 54.511 -0.131 RESID 6 (K): CB 36.280 36.280 36.254 0.026 RESID 6 (K): H 8.200 8.200 7.959 0.241 RESID 7 (W): N 119.830 119.830 118.640 1.190 RESID 7 (W): HA 5.050 5.050 5.073 -0.023 RESID 7 (W): CA 57.360 57.360 56.256 1.104 RESID 7 (W): CB 31.110 31.110 30.762 0.347 RESID 7 (W): H 8.560 8.560 8.479 0.081 RESID 8 (Y): N 119.950 119.950 120.612 -0.662 RESID 8 (Y): HA 4.730 4.730 4.990 -0.260 RESID 8 (Y): CA 57.200 57.200 56.228 0.972 RESID 8 (Y): CB 42.050 42.050 42.073 -0.023 RESID 8 (Y): H 9.240 9.240 9.012 0.228 RESID 9 (I): N 119.610 119.610 121.075 -1.465 RESID 9 (I): HA 4.100 4.100 5.246 -1.146 RESID 9 (I): CA 61.320 61.320 60.663 0.657 RESID 9 (I): CB 38.620 38.620 39.062 -0.442 RESID 9 (I): H 9.270 9.270 8.954 0.316 RESID 10 (V): N 128.380 128.380 127.141 1.239 RESID 10 (V): HA 3.800 3.800 4.816 -1.016 RESID 10 (V): CA 61.420 61.420 60.514 0.906 RESID 10 (V): CB 32.900 32.900 34.377 -1.477 RESID 10 (V): H 9.000 9.000 8.651 0.349 RESID 11 (L): N 125.330 125.330 128.627 -3.297 RESID 11 (L): HA 5.080 5.080 5.131 -0.051 RESID 11 (L): CA 53.040 53.040 53.979 -0.939 RESID 11 (L): CB 44.240 44.240 41.858 2.382 RESID 11 (L): H 8.190 8.190 9.119 -0.929 RESID 12 (T): N 116.620 116.620 114.998 1.622 RESID 12 (T): HA 4.750 4.750 4.763 -0.013 RESID 12 (T): CA 59.740 59.740 60.427 -0.687 RESID 12 (T): CB 70.740 70.740 70.829 -0.089 RESID 12 (T): H 9.150 9.150 8.689 0.461 RESID 13 (M): N 120.640 120.640 122.612 -1.972 RESID 13 (M): HA 4.380 4.380 4.800 -0.420 RESID 13 (M): CA 55.650 55.650 54.484 1.166 RESID 13 (M): CB 33.480 33.480 34.892 -1.411 RESID 13 (M): H 8.280 8.280 8.876 -0.596 RESID 14 (S): HA 4.240 4.240 4.105 0.135 RESID 14 (S): CA 60.050 60.050 60.105 -0.055 RESID 14 (S): CB 62.840 62.840 63.033 -0.193 RESID 15 (G): N 116.580 116.580 112.316 4.264 RESID 15 (G): CA 45.310 45.310 45.134 0.176 RESID 15 (G): H 9.150 9.150 8.699 0.451 RESID 16 (Y): N 119.700 119.700 119.315 0.385 RESID 16 (Y): HA 4.450 4.450 4.644 -0.194 RESID 16 (Y): CA 58.600 58.600 56.111 2.489 RESID 16 (Y): CB 38.030 38.030 38.580 -0.549 RESID 16 (Y): H 8.000 8.000 8.110 -0.110 RESID 17 (E): N 123.180 123.180 122.379 0.801 RESID 17 (E): HA 3.600 3.600 3.800 -0.200 RESID 17 (E): CA 62.540 62.540 60.682 1.858 RESID 17 (E): CB 28.630 28.630 28.529 0.101 RESID 17 (E): H 10.430 10.430 8.595 1.835 RESID 18 (E): N 116.360 116.360 117.775 -1.415 RESID 18 (E): HA 3.810 3.810 4.017 -0.207 RESID 18 (E): CA 60.820 60.820 59.325 1.495 RESID 18 (E): CB 28.410 28.410 29.029 -0.619 RESID 18 (E): H 9.090 9.090 8.896 0.194 RESID 19 (K): N 119.760 119.760 119.136 0.624 RESID 19 (K): HA 4.170 4.170 3.987 0.183 RESID 19 (K): CA 58.390 58.390 59.013 -0.623 RESID 19 (K): CB 31.870 31.870 32.253 -0.383 RESID 19 (K): H 7.460 7.460 7.835 -0.375 RESID 20 (V): N 121.290 121.290 121.091 0.199 RESID 20 (V): HA 3.680 3.680 3.677 0.003 RESID 20 (V): CA 68.080 68.080 66.917 1.163 RESID 20 (V): CB 31.380 31.380 31.434 -0.054 RESID 20 (V): H 8.310 8.310 8.491 -0.181 RESID 21 (K): N 119.620 119.620 119.719 -0.099 RESID 21 (K): HA 3.860 3.860 3.906 -0.046 RESID 21 (K): CA 60.830 60.830 60.047 0.783 RESID 21 (K): CB 33.590 33.590 32.239 1.351 RESID 21 (K): H 7.860 7.860 8.314 -0.454 RESID 22 (E): N 116.940 116.940 119.098 -2.158 RESID 22 (E): HA 4.200 4.200 3.989 0.211 RESID 22 (E): CA 59.100 59.100 59.505 -0.405 RESID 22 (E): CB 30.000 30.000 29.482 0.518 RESID 22 (E): H 8.160 8.160 7.688 0.472 RESID 23 (N): N 117.540 117.540 118.905 -1.365 RESID 23 (N): HA 4.530 4.530 4.481 0.049 RESID 23 (N): CA 56.150 56.150 56.527 -0.377 RESID 23 (N): CB 39.050 39.050 38.468 0.582 RESID 23 (N): H 8.540 8.540 8.369 0.171 RESID 24 (I): N 121.520 121.520 120.306 1.214 RESID 24 (I): HA 3.660 3.660 3.693 -0.033 RESID 24 (I): CA 67.060 67.060 63.784 3.276 RESID 24 (I): CB 38.130 38.130 36.342 1.788 RESID 24 (I): H 8.800 8.800 8.311 0.489 RESID 25 (E): N 118.660 118.660 119.670 -1.010 RESID 25 (E): HA 3.890 3.890 3.821 0.069 RESID 25 (E): CA 60.510 60.510 59.899 0.611 RESID 25 (E): CB 29.360 29.360 29.427 -0.067 RESID 25 (E): H 8.290 8.290 7.884 0.406 RESID 26 (K): N 118.220 118.220 118.394 -0.174 RESID 26 (K): HA 4.200 4.200 4.115 0.084 RESID 26 (K): CA 59.100 59.100 58.606 0.494 RESID 26 (K): CB 32.570 32.570 32.532 0.038 RESID 26 (K): H 8.650 8.650 7.573 1.077 RESID 27 (K): N 121.810 121.810 121.025 0.785 RESID 27 (K): HA 4.260 4.260 4.003 0.257 RESID 27 (K): CA 59.520 59.520 59.544 -0.024 RESID 27 (K): CB 32.950 32.950 32.465 0.485 RESID 27 (K): H 8.000 8.000 8.317 -0.317 RESID 28 (V): N 122.370 122.370 118.200 4.170 RESID 28 (V): HA 3.660 3.660 3.787 -0.127 RESID 28 (V): CA 67.060 67.060 65.371 1.689 RESID 28 (V): CB 31.940 31.940 32.061 -0.121 RESID 28 (V): H 8.710 8.710 7.917 0.793 RESID 29 (E): N 118.960 118.960 120.257 -1.297 RESID 29 (E): HA 4.050 4.050 3.988 0.062 RESID 29 (E): CA 59.150 59.150 59.544 -0.394 RESID 29 (E): CB 29.850 29.850 29.460 0.390 RESID 29 (E): H 7.640 7.640 7.458 0.182 RESID 30 (A): N 119.820 119.820 121.363 -1.543 RESID 30 (A): HA 4.260 4.260 4.154 0.106 RESID 30 (A): CA 54.570 54.570 54.820 -0.250 RESID 30 (A): CB 19.290 19.290 18.486 0.804 RESID 30 (A): H 8.250 8.250 8.015 0.235 RESID 31 (T): N 106.190 106.190 106.901 -0.711 RESID 31 (T): HA 4.400 4.400 4.180 0.220 RESID 31 (T): CA 62.780 62.780 61.488 1.292 RESID 31 (T): CB 71.500 71.500 69.201 2.299 RESID 31 (T): H 7.970 7.970 7.386 0.584 RESID 32 (G): CA 46.330 46.330 45.898 0.433 RESID 33 (I): N 119.090 119.090 120.765 -1.675 RESID 33 (I): HA 4.230 4.230 4.062 0.168 RESID 33 (I): CA 61.220 61.220 60.613 0.607 RESID 33 (I): CB 37.120 37.120 36.154 0.966 RESID 33 (I): H 7.490 7.490 7.408 0.082 RESID 34 (K): N 123.550 123.550 125.660 -2.110 RESID 34 (K): HA 4.270 4.270 4.234 0.036 RESID 34 (K): CA 57.300 57.300 57.343 -0.043 RESID 34 (K): CB 33.170 33.170 32.296 0.874 RESID 34 (K): H 7.880 7.880 7.963 -0.083 RESID 35 (N): HA 4.540 4.540 4.821 -0.281 RESID 35 (N): CA 54.190 54.190 52.782 1.407 RESID 35 (N): CB 37.990 37.990 38.254 -0.264 RESID 36 (L): N 117.980 117.980 119.832 -1.852 RESID 36 (L): HA 4.370 4.370 4.549 -0.179 RESID 36 (L): CA 56.410 56.410 55.570 0.840 RESID 36 (L): CB 43.880 43.880 43.893 -0.013 RESID 36 (L): H 7.640 7.640 7.377 0.263 RESID 37 (V): N 116.140 116.140 116.805 -0.665 RESID 37 (V): HA 4.310 4.310 4.164 0.146 RESID 37 (V): CA 61.400 61.400 62.802 -1.402 RESID 37 (V): CB 34.360 34.360 32.780 1.580 RESID 37 (V): H 7.430 7.430 7.505 -0.075 RESID 38 (G): N 116.760 116.760 114.085 2.675 RESID 38 (G): CA 44.770 44.770 44.244 0.526 RESID 38 (G): H 9.100 9.100 9.033 0.067 RESID 39 (R): N 126.690 126.690 120.869 5.821 RESID 39 (R): HA 4.220 4.220 4.529 -0.309 RESID 39 (R): CA 57.320 57.320 55.548 1.772 RESID 39 (R): CB 32.400 32.400 31.562 0.838 RESID 39 (R): H 8.600 8.600 7.941 0.659 RESID 40 (I): N 117.670 117.670 123.276 -5.606 RESID 40 (I): HA 5.310 5.310 4.537 0.773 RESID 40 (I): CA 60.750 60.750 60.602 0.147 RESID 40 (I): CB 41.290 41.290 39.623 1.667 RESID 40 (I): H 7.920 7.920 8.490 -0.570 RESID 41 (V): N 125.420 125.420 126.494 -1.074 RESID 41 (V): HA 4.640 4.640 4.575 0.065 RESID 41 (V): CA 61.130 61.130 60.503 0.627 RESID 41 (V): CB 36.670 36.670 36.197 0.472 RESID 41 (V): H 9.720 9.720 9.501 0.219 RESID 42 (I): N 125.680 125.680 123.124 2.556 RESID 42 (I): HA 4.820 4.820 4.597 0.223 RESID 42 (I): CA 58.340 58.340 57.962 0.378 RESID 42 (I): CB 40.300 40.300 40.038 0.261 RESID 42 (I): H 8.610 8.610 8.596 0.014 RESID 43 (P): HA 4.600 4.600 4.638 -0.038 RESID 43 (P): CA 63.130 63.130 63.683 -0.553 RESID 43 (P): CB 31.770 31.770 31.951 -0.180 RESID 44 (I): N 123.410 123.410 116.197 7.213 RESID 44 (I): HA 4.750 4.750 4.319 0.431 RESID 44 (I): CA 59.740 59.740 60.783 -1.043 RESID 44 (I): CB 41.360 41.360 38.856 2.504 RESID 44 (I): H 8.530 8.530 7.553 0.977 RESID 45 (R): N 122.390 122.390 128.006 -5.616 RESID 45 (R): HA 4.380 4.380 4.208 0.172 RESID 45 (R): CA 56.360 56.360 57.210 -0.850 RESID 45 (R): CB 31.700 31.700 30.320 1.380 RESID 45 (R): H 8.440 8.440 8.671 -0.231 RESID 52 (S): HA 4.510 4.510 4.497 0.013 RESID 52 (S): CA 58.340 58.340 57.329 1.011 RESID 52 (S): CB 64.070 64.070 64.682 -0.612 RESID 53 (E): N 122.640 122.640 122.013 0.627 RESID 53 (E): HA 4.430 4.430 4.390 0.040 RESID 53 (E): CA 55.810 55.810 55.572 0.238 RESID 53 (E): CB 31.680 31.680 31.901 -0.221 RESID 53 (E): H 8.200 8.200 8.386 -0.186 RESID 54 (K): N 123.670 123.670 119.831 3.839 RESID 54 (K): HA 4.390 4.390 4.023 0.367 RESID 54 (K): CA 56.710 56.710 56.969 -0.259 RESID 54 (K): CB 32.040 32.040 31.259 0.781 RESID 54 (K): H 8.480 8.480 8.653 -0.173 RESID 55 (L): N 124.190 124.190 120.107 4.083 RESID 55 (L): HA 3.850 3.850 4.006 -0.156 RESID 55 (L): CA 57.230 57.230 55.918 1.312 RESID 55 (L): CB 43.730 43.730 42.839 0.891 RESID 55 (L): H 7.450 7.450 8.060 -0.610 RESID 56 (F): N 115.250 115.250 113.111 2.139 RESID 56 (F): HA 4.760 4.760 4.721 0.039 RESID 56 (F): CA 53.950 53.950 54.245 -0.295 RESID 56 (F): CB 39.520 39.520 40.880 -1.360 RESID 56 (F): H 8.940 8.940 7.582 1.358 RESID 57 (P): HA 4.230 4.230 4.388 -0.158 RESID 57 (P): CA 64.460 64.460 63.190 1.270 RESID 57 (P): CB 31.570 31.570 31.965 -0.395 RESID 58 (G): N 114.370 114.370 110.636 3.734 RESID 58 (G): CA 45.470 45.470 45.848 -0.378 RESID 58 (G): H 10.660 10.660 8.404 2.256 RESID 59 (Y): N 118.230 118.230 120.920 -2.690 RESID 59 (Y): HA 5.220 5.220 4.994 0.226 RESID 59 (Y): CA 54.540 54.540 57.687 -3.147 RESID 59 (Y): CB 39.190 39.190 39.800 -0.610 RESID 59 (Y): H 7.760 7.760 7.498 0.262 RESID 60 (V): N 120.900 120.900 121.986 -1.086 RESID 60 (V): HA 4.180 4.180 3.888 0.292 RESID 60 (V): CA 62.380 62.380 60.585 1.795 RESID 60 (V): CB 34.570 34.570 35.813 -1.243 RESID 60 (V): H 8.790 8.790 8.216 0.574 RESID 61 (F): N 127.100 127.100 123.660 3.440 RESID 61 (F): HA 5.090 5.090 5.759 -0.669 RESID 61 (F): CA 58.240 58.240 55.368 2.872 RESID 61 (F): CB 39.400 39.400 40.532 -1.133 RESID 61 (F): H 8.490 8.490 8.101 0.389 RESID 62 (V): N 123.500 123.500 121.845 1.655 RESID 62 (V): HA 4.950 4.950 4.430 0.520 RESID 62 (V): CA 61.300 61.300 60.046 1.254 RESID 62 (V): CB 35.450 35.450 35.827 -0.377 RESID 62 (V): H 9.430 9.430 8.893 0.537 RESID 63 (E): N 132.530 132.530 125.904 6.626 RESID 63 (E): HA 4.390 4.390 5.011 -0.621 RESID 63 (E): CA 53.970 53.970 54.546 -0.576 RESID 63 (E): CB 29.750 29.750 30.463 -0.713 RESID 63 (E): H 8.410 8.410 7.733 0.677 RESID 64 (M): N 121.990 121.990 120.643 1.347 RESID 64 (M): HA 5.200 5.200 5.428 -0.228 RESID 64 (M): CA 55.670 55.670 54.323 1.347 RESID 64 (M): CB 36.650 36.650 36.787 -0.137 RESID 64 (M): H 9.690 9.690 8.587 1.103 RESID 65 (I): N 121.320 121.320 115.822 5.498 RESID 65 (I): HA 4.200 4.200 4.665 -0.465 RESID 65 (I): CA 60.660 60.660 60.113 0.547 RESID 65 (I): CB 38.520 38.520 39.546 -1.026 RESID 65 (I): H 8.040 8.040 7.939 0.101 RESID 66 (M): N 123.000 123.000 127.346 -4.346 RESID 66 (M): HA 4.800 4.800 4.459 0.341 RESID 66 (M): CA 52.940 52.940 55.572 -2.632 RESID 66 (M): CB 29.770 29.770 31.491 -1.720 RESID 66 (M): H 7.980 7.980 8.875 -0.895 RESID 67 (N): N 123.240 123.240 123.076 0.164 RESID 67 (N): HA 4.590 4.590 4.989 -0.399 RESID 67 (N): CA 51.180 51.180 52.412 -1.232 RESID 67 (N): CB 38.750 38.750 40.258 -1.508 RESID 67 (N): H 7.450 7.450 7.981 -0.531 RESID 68 (D): HA 4.320 4.320 4.413 -0.093 RESID 68 (D): CA 58.170 58.170 57.333 0.837 RESID 68 (D): CB 40.670 40.670 40.695 -0.025 RESID 69 (E): N 119.550 119.550 119.812 -0.262 RESID 69 (E): HA 4.050 4.050 3.796 0.254 RESID 69 (E): CA 59.840 59.840 58.872 0.968 RESID 69 (E): CB 29.210 29.210 29.676 -0.466 RESID 69 (E): H 8.100 8.100 8.866 -0.766 RESID 70 (A): N 123.570 123.570 121.823 1.747 RESID 70 (A): HA 3.960 3.960 4.249 -0.289 RESID 70 (A): CA 55.460 55.460 54.947 0.513 RESID 70 (A): CB 20.210 20.210 18.201 2.009 RESID 70 (A): H 8.670 8.670 8.181 0.489 RESID 71 (Y): N 117.620 117.620 119.872 -2.252 RESID 71 (Y): HA 3.860 3.860 4.087 -0.227 RESID 71 (Y): CA 61.760 61.760 62.558 -0.798 RESID 71 (Y): CB 38.710 38.710 38.398 0.312 RESID 71 (Y): H 8.520 8.520 7.801 0.719 RESID 72 (N): N 116.000 116.000 117.323 -1.323 RESID 72 (N): HA 4.240 4.240 4.351 -0.111 RESID 72 (N): CA 56.370 56.370 55.646 0.724 RESID 72 (N): CB 38.560 38.560 37.931 0.629 RESID 72 (N): H 8.200 8.200 7.834 0.366 RESID 73 (F): N 121.670 121.670 118.000 3.670 RESID 73 (F): HA 4.100 4.100 4.529 -0.429 RESID 73 (F): CA 61.320 61.320 59.591 1.729 RESID 73 (F): CB 39.470 39.470 38.895 0.575 RESID 73 (F): H 8.200 8.200 7.756 0.444 RESID 74 (V): N 117.970 117.970 117.673 0.297 RESID 74 (V): HA 3.530 3.530 3.885 -0.355 RESID 74 (V): CA 66.510 66.510 65.602 0.908 RESID 74 (V): CB 32.350 32.350 30.748 1.602 RESID 74 (V): H 7.980 7.980 8.684 -0.704 RESID 75 (R): N 115.600 115.600 118.404 -2.804 RESID 75 (R): HA 3.780 3.780 3.854 -0.074 RESID 75 (R): CA 57.780 57.780 58.830 -1.050 RESID 75 (R): CB 29.070 29.070 29.447 -0.377 RESID 75 (R): H 8.360 8.360 8.072 0.288 RESID 76 (S): N 109.450 109.450 112.398 -2.948 RESID 76 (S): HA 4.290 4.290 4.395 -0.105 RESID 76 (S): CA 58.560 58.560 58.997 -0.437 RESID 76 (S): CB 63.860 63.860 63.380 0.480 RESID 76 (S): H 7.160 7.160 7.583 -0.423 RESID 77 (V): N 127.930 127.930 126.656 1.274 RESID 77 (V): HA 3.980 3.980 4.273 -0.293 RESID 77 (V): CA 61.160 61.160 60.353 0.807 RESID 77 (V): CB 32.100 32.100 32.665 -0.565 RESID 77 (V): H 7.350 7.350 7.922 -0.572 RESID 78 (P): HA 3.940 3.940 4.380 -0.440 RESID 78 (P): CA 64.500 64.500 63.643 0.857 RESID 78 (P): CB 31.420 31.420 31.946 -0.526 RESID 79 (Y): N 110.660 110.660 115.747 -5.087 RESID 79 (Y): HA 3.810 3.810 4.193 -0.383 RESID 79 (Y): CA 60.350 60.350 59.026 1.324 RESID 79 (Y): CB 35.570 35.570 36.880 -1.310 RESID 79 (Y): H 7.820 7.820 8.305 -0.484 RESID 80 (V): N 121.530 121.530 119.582 1.948 RESID 80 (V): HA 3.800 3.800 4.526 -0.726 RESID 80 (V): CA 64.720 64.720 62.300 2.421 RESID 80 (V): CB 31.480 31.480 32.727 -1.248 RESID 80 (V): H 7.700 7.700 7.415 0.285 RESID 81 (M): N 126.560 126.560 124.063 2.497 RESID 81 (M): HA 4.550 4.550 4.373 0.177 RESID 81 (M): CA 55.450 55.450 56.379 -0.929 RESID 81 (M): CB 33.710 33.710 33.506 0.204 RESID 81 (M): H 9.140 9.140 8.724 0.416 RESID 82 (G): N 104.840 104.840 104.015 0.825 RESID 82 (G): CA 44.300 44.300 44.208 0.092 RESID 82 (G): H 7.170 7.170 7.217 -0.047 RESID 83 (F): N 117.510 117.510 118.577 -1.067 RESID 83 (F): HA 5.530 5.530 5.205 0.325 RESID 83 (F): CA 56.240 56.240 55.943 0.297 RESID 83 (F): CB 43.050 43.050 42.505 0.545 RESID 83 (F): H 8.540 8.540 7.751 0.789 RESID 84 (V): N 124.460 124.460 121.890 2.570 RESID 84 (V): HA 3.990 3.990 4.188 -0.198 RESID 84 (V): CA 66.380 66.380 63.427 2.953 RESID 84 (V): CB 31.200 31.200 32.730 -1.530 RESID 84 (V): H 8.670 8.670 8.164 0.506 RESID 85 (S): N 125.090 125.090 121.016 4.074 RESID 85 (S): HA 5.290 5.290 4.669 0.621 RESID 85 (S): CA 58.750 58.750 57.864 0.886 RESID 85 (S): CB 67.990 67.990 65.212 2.779 RESID 85 (S): H 8.610 8.610 8.298 0.312 RESID 86 (S): N 115.890 115.890 117.569 -1.679 RESID 86 (S): HA 5.290 5.290 4.632 0.658 RESID 86 (S): CA 57.760 57.760 59.523 -1.762 RESID 86 (S): CB 64.280 64.280 63.550 0.730 RESID 86 (S): H 8.580 8.580 8.836 -0.256 RESID 88 (G): CA 44.930 44.930 44.502 0.428 RESID 89 (Q): N 118.410 118.410 120.620 -2.210 RESID 89 (Q): HA 4.860 4.860 4.417 0.443 RESID 89 (Q): CA 52.360 52.360 56.532 -4.172 RESID 89 (Q): CB 30.650 30.650 28.668 1.982 RESID 89 (Q): H 7.470 7.470 8.198 -0.728 RESID 90 (P): HA 4.520 4.520 4.668 -0.148 RESID 90 (P): CA 62.940 62.940 62.613 0.327 RESID 90 (P): CB 31.710 31.710 32.384 -0.674 RESID 91 (V): N 120.070 120.070 117.882 2.188 RESID 91 (V): HA 4.200 4.200 4.668 -0.468 RESID 91 (V): CA 62.090 62.090 58.188 3.902 RESID 91 (V): CB 33.740 33.740 31.310 2.430 RESID 91 (V): H 8.110 8.110 8.061 0.049 RESID 92 (P): HA 4.420 4.420 4.378 0.042 RESID 92 (P): CA 61.770 61.770 62.460 -0.690 RESID 92 (P): CB 31.850 31.850 32.342 -0.492 RESID 93 (V): N 123.550 123.550 122.641 0.909 RESID 93 (V): HA 3.930 3.930 3.874 0.056 RESID 93 (V): CA 62.560 62.560 62.871 -0.311 RESID 93 (V): CB 32.400 32.400 32.297 0.103 RESID 93 (V): H 8.790 8.790 7.974 0.816 RESID 94 (K): N 127.710 127.710 127.004 0.706 RESID 94 (K): CA 57.100 57.100 56.377 0.723 RESID 94 (K): CB 33.260 33.260 32.840 0.420 RESID 94 (K): H 8.970 8.970 8.302 0.668 RESID 96 (R): HA 4.090 4.090 3.982 0.108 RESID 96 (R): CA 58.850 58.850 58.212 0.637 RESID 96 (R): CB 30.120 30.120 29.930 0.190 RESID 97 (E): N 115.180 115.180 117.084 -1.904 RESID 97 (E): HA 4.160 4.160 4.179 -0.019 RESID 97 (E): CA 58.800 58.800 57.663 1.137 RESID 97 (E): CB 30.040 30.040 30.126 -0.086 RESID 97 (E): H 7.040 7.040 8.042 -1.002 RESID 98 (M): N 112.910 112.910 118.816 -5.906 RESID 98 (M): HA 4.650 4.650 4.098 0.552 RESID 98 (M): CA 53.180 53.180 58.267 -5.087 RESID 98 (M): CB 30.440 30.440 32.504 -2.064 RESID 98 (M): H 7.410 7.410 7.709 -0.299 RESID 99 (R): N 120.580 120.580 121.193 -0.613 RESID 99 (R): HA 3.930 3.930 3.846 0.084 RESID 99 (R): CA 62.380 62.380 61.983 0.397 RESID 99 (R): CB 28.580 28.580 27.797 0.783 RESID 99 (R): H 7.330 7.330 8.469 -1.139 RESID 100 (P): HA 3.870 3.870 4.481 -0.611 RESID 100 (P): CA 65.550 65.550 65.465 0.085 RESID 100 (P): CB 30.480 30.480 31.738 -1.258 RESID 101 (I): N 114.020 114.020 119.233 -5.213 RESID 101 (I): HA 3.250 3.250 3.973 -0.723 RESID 101 (I): CA 62.640 62.640 62.910 -0.270 RESID 101 (I): CB 34.990 34.990 36.954 -1.964 RESID 101 (I): H 6.300 6.300 7.869 -1.569 RESID 102 (L): N 117.890 117.890 120.979 -3.089 RESID 102 (L): HA 3.720 3.720 3.901 -0.181 RESID 102 (L): CA 57.900 57.900 57.567 0.333 RESID 102 (L): CB 41.350 41.350 40.202 1.149 RESID 102 (L): H 8.050 8.050 8.695 -0.645 RESID 103 (R): N 118.240 118.240 119.161 -0.921 RESID 103 (R): HA 4.420 4.420 3.944 0.476 RESID 103 (R): CA 60.080 60.080 59.428 0.652 RESID 103 (R): CB 30.460 30.460 29.927 0.533 RESID 103 (R): H 8.330 8.330 7.860 0.470 RESID 104 (L): N 121.960 121.960 117.761 4.199 RESID 104 (L): HA 4.100 4.100 4.147 -0.047 RESID 104 (L): CA 58.130 58.130 57.160 0.970 RESID 104 (L): CB 42.470 42.470 42.284 0.186 RESID 104 (L): H 8.550 8.550 7.357 1.193 RESID 105 (A): N 117.500 117.500 118.441 -0.941 RESID 105 (A): HA 4.480 4.480 4.333 0.147 RESID 105 (A): CA 52.210 52.210 52.431 -0.221 RESID 105 (A): CB 20.010 20.010 19.442 0.568 RESID 105 (A): H 7.810 7.810 7.933 -0.123 RESID 106 (G): N 105.720 105.720 106.662 -0.942 RESID 106 (G): CA 45.840 45.840 45.890 -0.050 RESID 106 (G): H 7.610 7.610 7.558 0.052 RESID 107 (L): N 118.210 118.210 118.591 -0.381 RESID 107 (L): HA 4.420 4.420 4.308 0.112 RESID 107 (L): CA 55.310 55.310 55.587 -0.277 RESID 107 (L): CB 43.160 43.160 42.562 0.598 RESID 107 (L): H 8.140 8.140 8.369 -0.229 RESID 108 (E): N 118.980 118.980 118.993 -0.013 RESID 108 (E): HA 4.370 4.370 4.409 -0.039 RESID 108 (E): CA 55.640 55.640 54.927 0.713 RESID 108 (E): CB 33.760 33.760 31.477 2.283 RESID 108 (E): H 7.000 7.000 7.520 -0.520 RESID 109 (E): N 126.820 126.820 125.447 1.373 RESID 109 (E): H 8.650 8.650 8.714 -0.064 RESID 110 (Y): N 117.680 117.680 122.547 -4.867 RESID 110 (Y): HA 4.830 4.830 4.850 -0.020 RESID 110 (Y): CA 56.080 56.080 56.771 -0.691 RESID 110 (Y): CB 39.420 39.420 39.436 -0.016 RESID 110 (Y): H 7.920 7.920 8.171 -0.251 RESID 111 (E): N 120.850 120.850 121.621 -0.771 RESID 111 (E): HA 4.430 4.430 4.265 0.165 RESID 111 (E): CA 54.840 54.840 55.056 -0.215 RESID 111 (E): CB 31.770 31.770 30.653 1.117 RESID 111 (E): H 8.500 8.500 8.575 -0.075 RESID 112 (E): N 125.130 125.130 121.185 3.945 RESID 112 (E): HA 4.330 4.330 4.471 -0.141 RESID 112 (E): CA 57.150 57.150 55.725 1.425 RESID 112 (E): CB 30.920 30.920 31.160 -0.240 RESID 112 (E): H 8.660 8.660 8.334 0.326 RESID 113 (K): N 125.310 125.310 123.316 1.994 RESID 113 (K): HA 4.540 4.540 4.197 0.343 RESID 113 (K): CA 55.470 55.470 57.626 -2.156 RESID 113 (K): CB 33.290 33.290 32.538 0.752 RESID 113 (K): H 8.600 8.600 8.661 -0.061 RESID 114 (K): N 120.070 120.070 121.490 -1.420 RESID 114 (K): HA 4.290 4.290 4.190 0.100 RESID 114 (K): CA 56.700 56.700 57.496 -0.796 RESID 114 (K): CB 33.650 33.650 32.782 0.869 RESID 114 (K): H 7.670 7.670 8.425 -0.755 RESID 115 (K): N 123.550 123.550 122.248 1.302 RESID 115 (K): HA 4.700 4.700 4.643 0.057 RESID 115 (K): CA 53.880 53.880 53.644 0.236 RESID 115 (K): CB 33.340 33.340 33.187 0.153 RESID 115 (K): H 8.650 8.650 7.894 0.756 RESID 116 (P): HA 4.620 4.620 4.482 0.138 RESID 116 (P): CA 63.190 63.190 62.635 0.555 RESID 116 (P): CB 33.720 33.720 32.492 1.228 RESID 117 (V): N 123.520 123.520 123.976 -0.456 RESID 117 (V): HA 4.890 4.890 4.236 0.654 RESID 117 (V): CA 58.080 58.080 61.624 -3.545 RESID 117 (V): CB 34.620 34.620 33.477 1.143 RESID 117 (V): H 8.240 8.240 8.413 -0.173 RESID 118 (K): N 126.560 126.560 125.832 0.728 RESID 118 (K): HA 4.500 4.500 4.413 0.087 RESID 118 (K): CA 55.410 55.410 55.251 0.159 RESID 118 (K): CB 33.540 33.540 33.321 0.219 RESID 118 (K): H 9.140 9.140 8.387 0.753 RESID 119 (V): N 119.320 119.320 121.857 -2.537 RESID 119 (V): HA 4.150 4.150 3.768 0.382 RESID 119 (V): CA 62.170 62.170 62.835 -0.665 RESID 119 (V): CB 33.410 33.410 32.402 1.008 RESID 119 (V): H 7.850 7.850 8.320 -0.470 RESID 120 (E): N 122.780 122.780 126.798 -4.018 RESID 120 (E): HA 4.280 4.280 4.230 0.050 RESID 120 (E): CA 56.130 56.130 57.756 -1.626 RESID 120 (E): CB 30.150 30.150 30.333 -0.183 RESID 120 (E): H 8.250 8.250 9.034 -0.784 RESID 121 (L): N 124.100 124.100 115.343 8.757 RESID 121 (L): HA 4.220 4.220 4.029 0.191 RESID 121 (L): CA 55.410 55.410 54.657 0.753 RESID 121 (L): CB 42.390 42.390 42.014 0.376 RESID 121 (L): H 8.150 8.150 7.363 0.787 RESID 122 (G): CA 45.750 45.750 45.797 -0.047 RESID 123 (F): N 117.520 117.520 119.707 -2.187 RESID 123 (F): HA 4.700 4.700 4.715 -0.015 RESID 123 (F): CA 57.200 57.200 55.214 1.986 RESID 123 (F): CB 42.130 42.130 41.199 0.931 RESID 123 (F): H 7.140 7.140 8.151 -1.011 RESID 124 (K): N 120.210 120.210 122.653 -2.443 RESID 124 (K): HA 4.590 4.590 4.721 -0.131 RESID 124 (K): CA 54.380 54.380 54.468 -0.088 RESID 124 (K): CB 35.890 35.890 35.877 0.013 RESID 124 (K): H 8.910 8.910 8.102 0.808 RESID 125 (V): N 120.870 120.870 119.108 1.762 RESID 125 (V): HA 3.260 3.260 3.768 -0.508 RESID 125 (V): CA 65.800 65.800 63.143 2.657 RESID 125 (V): CB 31.390 31.390 31.326 0.064 RESID 125 (V): H 8.280 8.280 8.327 -0.047 RESID 126 (G): N 116.260 116.260 115.046 1.214 RESID 126 (G): CA 44.670 44.670 45.016 -0.346 RESID 126 (G): H 8.930 8.930 9.459 -0.529 RESID 127 (D): N 121.210 121.210 122.330 -1.120 RESID 127 (D): HA 4.640 4.640 4.464 0.176 RESID 127 (D): CA 55.500 55.500 55.703 -0.203 RESID 127 (D): CB 41.760 41.760 41.299 0.461 RESID 127 (D): H 7.970 7.970 7.778 0.192 RESID 128 (M): N 120.470 120.470 120.301 0.169 RESID 128 (M): HA 5.190 5.190 4.632 0.558 RESID 128 (M): CA 54.540 54.540 55.466 -0.926 RESID 128 (M): CB 33.620 33.620 34.365 -0.745 RESID 128 (M): H 8.650 8.650 8.302 0.348 RESID 129 (V): N 114.560 114.560 120.016 -5.456 RESID 129 (V): HA 5.110 5.110 4.742 0.368 RESID 129 (V): CA 58.300 58.300 59.304 -1.004 RESID 129 (V): CB 35.920 35.920 35.399 0.521 RESID 129 (V): H 8.880 8.880 9.034 -0.154 RESID 130 (K): N 120.350 120.350 124.527 -4.177 RESID 130 (K): HA 4.740 4.740 4.837 -0.097 RESID 130 (K): CA 54.570 54.570 54.814 -0.244 RESID 130 (K): CB 34.950 34.950 35.232 -0.282 RESID 130 (K): H 9.050 9.050 8.109 0.941 RESID 131 (I): N 127.180 127.180 124.965 2.215 RESID 131 (I): HA 4.330 4.330 3.969 0.361 RESID 131 (I): CA 62.590 62.590 63.048 -0.458 RESID 131 (I): CB 37.370 37.370 39.372 -2.002 RESID 131 (I): H 8.980 8.980 9.247 -0.267 RESID 132 (I): N 120.530 120.530 119.337 1.193 RESID 132 (I): HA 4.770 4.770 4.542 0.228 RESID 132 (I): CA 60.670 60.670 60.478 0.192 RESID 132 (I): CB 39.030 39.030 38.817 0.213 RESID 132 (I): H 8.670 8.670 8.474 0.196 RESID 133 (S): N 112.190 112.190 114.978 -2.788 RESID 133 (S): HA 4.910 4.910 4.654 0.256 RESID 133 (S): CA 56.580 56.580 57.776 -1.196 RESID 133 (S): CB 64.760 64.760 65.907 -1.147 RESID 133 (S): H 7.250 7.250 7.766 -0.516 RESID 134 (G): N 111.110 111.110 112.194 -1.084 RESID 134 (G): CA 44.850 44.850 44.766 0.084 RESID 134 (G): H 9.220 9.220 8.449 0.771 RESID 135 (P): HA 3.380 3.380 4.107 -0.727 RESID 135 (P): CA 65.420 65.420 64.672 0.748 RESID 135 (P): CB 31.410 31.410 31.742 -0.332 RESID 136 (F): N 111.160 111.160 116.270 -5.110 RESID 136 (F): HA 4.000 4.000 4.795 -0.795 RESID 136 (F): CA 58.190 58.190 56.178 2.012 RESID 136 (F): CB 38.040 38.040 38.705 -0.665 RESID 136 (F): H 8.850 8.850 7.980 0.870 RESID 137 (E): N 120.490 120.490 121.394 -0.904 RESID 137 (E): HA 3.360 3.360 4.044 -0.684 RESID 137 (E): CA 58.850 58.850 58.740 0.110 RESID 137 (E): CB 30.110 30.110 29.901 0.209 RESID 137 (E): H 7.020 7.020 7.350 -0.330 RESID 138 (D): N 120.360 120.360 119.380 0.980 RESID 138 (D): HA 2.960 2.960 4.314 -1.354 RESID 138 (D): CA 58.280 58.280 55.890 2.390 RESID 138 (D): CB 40.260 40.260 38.845 1.415 RESID 138 (D): H 9.180 9.180 8.569 0.611 RESID 139 (F): N 120.410 120.410 120.464 -0.054 RESID 139 (F): HA 4.500 4.500 4.694 -0.194 RESID 139 (F): CA 59.230 59.230 56.238 2.992 RESID 139 (F): CB 39.830 39.830 42.005 -2.175 RESID 139 (F): H 8.550 8.550 7.620 0.930 RESID 140 (A): N 121.810 121.810 129.371 -7.561 RESID 140 (A): HA 5.450 5.450 4.368 1.082 RESID 140 (A): CA 50.380 50.380 52.211 -1.831 RESID 140 (A): CB 21.920 21.920 19.642 2.277 RESID 140 (A): H 8.300 8.300 8.921 -0.621 RESID 141 (G): N 105.320 105.320 109.272 -3.952 RESID 141 (G): CA 45.850 45.850 44.222 1.628 RESID 141 (G): H 8.760 8.760 8.994 -0.234 RESID 142 (V): N 117.750 117.750 120.000 -2.250 RESID 142 (V): HA 4.950 4.950 4.606 0.344 RESID 142 (V): CA 59.900 59.900 61.046 -1.146 RESID 142 (V): CB 35.140 35.140 35.375 -0.235 RESID 142 (V): H 7.710 7.710 7.998 -0.288 RESID 143 (I): N 125.750 125.750 127.900 -2.150 RESID 143 (I): HA 3.830 3.830 4.135 -0.305 RESID 143 (I): CA 63.850 63.850 62.949 0.901 RESID 143 (I): CB 38.010 38.010 37.109 0.901 RESID 143 (I): H 8.950 8.950 9.115 -0.165 RESID 144 (K): N 129.890 129.890 128.855 1.035 RESID 144 (K): HA 4.550 4.550 4.325 0.225 RESID 144 (K): CA 55.470 55.470 56.742 -1.272 RESID 144 (K): CB 33.700 33.700 33.985 -0.285 RESID 144 (K): H 9.460 9.460 8.875 0.585 RESID 145 (E): N 116.400 116.400 117.177 -0.777 RESID 145 (E): HA 4.510 4.510 4.561 -0.051 RESID 145 (E): CA 55.370 55.370 55.369 0.001 RESID 145 (E): CB 34.530 34.530 34.114 0.416 RESID 145 (E): H 7.690 7.690 7.796 -0.106 RESID 146 (I): N 121.680 121.680 120.882 0.798 RESID 146 (I): HA 4.390 4.390 4.603 -0.213 RESID 146 (I): CA 61.130 61.130 59.720 1.410 RESID 146 (I): CB 41.670 41.670 40.518 1.152 RESID 146 (I): H 8.600 8.600 8.629 -0.029 RESID 147 (D): N 126.170 126.170 128.451 -2.281 RESID 147 (D): HA 5.280 5.280 5.206 0.074 RESID 147 (D): CA 50.150 50.150 51.081 -0.931 RESID 147 (D): CB 42.160 42.160 42.305 -0.145 RESID 147 (D): H 8.750 8.750 8.643 0.107 RESID 148 (P): HA 4.280 4.280 4.534 -0.254 RESID 148 (P): CA 64.430 64.430 62.958 1.472 RESID 148 (P): CB 32.390 32.390 32.347 0.043 RESID 149 (E): N 118.410 118.410 114.692 3.718 RESID 149 (E): HA 4.200 4.200 4.050 0.150 RESID 149 (E): CA 59.100 59.100 57.893 1.207 RESID 149 (E): CB 29.750 29.750 28.634 1.115 RESID 149 (E): H 8.040 8.040 8.874 -0.834 RESID 150 (R): N 116.020 116.020 117.792 -1.772 RESID 150 (R): HA 4.290 4.290 4.558 -0.268 RESID 150 (R): CA 56.190 56.190 55.520 0.670 RESID 150 (R): CB 30.960 30.960 31.805 -0.845 RESID 150 (R): H 7.280 7.280 7.590 -0.310 RESID 151 (Q): N 114.990 114.990 115.644 -0.654 RESID 151 (Q): HA 3.590 3.590 3.943 -0.353 RESID 151 (Q): CA 57.040 57.040 56.388 0.652 RESID 151 (Q): CB 26.010 26.010 26.227 -0.217 RESID 151 (Q): H 7.890 7.890 8.181 -0.291 RESID 152 (E): N 113.990 113.990 119.498 -5.508 RESID 152 (E): HA 5.040 5.040 4.860 0.180 RESID 152 (E): CA 53.950 53.950 54.763 -0.813 RESID 152 (E): CB 35.060 35.060 33.973 1.087 RESID 152 (E): H 7.340 7.340 7.673 -0.333 RESID 153 (L): N 121.100 121.100 126.490 -5.390 RESID 153 (L): HA 4.830 4.830 4.848 -0.018 RESID 153 (L): CA 52.880 52.880 54.307 -1.427 RESID 153 (L): CB 45.660 45.660 45.378 0.282 RESID 153 (L): H 9.300 9.300 8.247 1.053 RESID 154 (K): N 121.320 121.320 125.908 -4.588 RESID 154 (K): HA 4.940 4.940 4.651 0.289 RESID 154 (K): CA 55.500 55.500 56.203 -0.703 RESID 154 (K): CB 34.010 34.010 33.535 0.475 RESID 154 (K): H 8.460 8.460 8.814 -0.354 RESID 155 (V): N 127.860 127.860 124.819 3.041 RESID 155 (V): HA 4.550 4.550 4.884 -0.334 RESID 155 (V): CA 59.870 59.870 60.117 -0.248 RESID 155 (V): CB 34.630 34.630 35.845 -1.215 RESID 155 (V): H 9.180 9.180 8.093 1.087 RESID 156 (N): N 125.400 125.400 123.924 1.476 RESID 156 (N): HA 5.160 5.160 4.989 0.171 RESID 156 (N): CA 51.840 51.840 51.834 0.006 RESID 156 (N): CB 39.030 39.030 39.329 -0.299 RESID 156 (N): H 8.780 8.780 8.973 -0.193 RESID 157 (V): N 124.660 124.660 127.697 -3.037 RESID 157 (V): HA 4.550 4.550 4.153 0.397 RESID 157 (V): CA 60.210 60.210 61.202 -0.992 RESID 157 (V): CB 34.310 34.310 33.107 1.203 RESID 157 (V): H 8.640 8.640 8.636 0.004 RESID 158 (T): N 122.050 122.050 123.392 -1.342 RESID 158 (T): HA 4.910 4.910 5.102 -0.192 RESID 158 (T): CA 62.610 62.610 62.502 0.108 RESID 158 (T): CB 68.790 68.790 68.552 0.238 RESID 158 (T): H 8.940 8.940 8.786 0.154 RESID 159 (I): N 126.810 126.810 124.622 2.188 RESID 159 (I): HA 4.400 4.400 4.543 -0.143 RESID 159 (I): CA 60.610 60.610 60.601 0.009 RESID 159 (I): CB 40.440 40.440 41.080 -0.640 RESID 159 (I): H 8.650 8.650 8.208 0.442 RESID 160 (F): N 124.300 124.300 121.330 2.970 RESID 160 (F): HA 4.510 4.510 4.269 0.241 RESID 160 (F): CA 57.650 57.650 58.437 -0.787 RESID 160 (F): CB 37.160 37.160 36.888 0.272 RESID 160 (F): H 8.820 8.820 8.859 -0.039 RESID 161 (G): N 103.930 103.930 104.040 -0.110 RESID 161 (G): CA 45.840 45.840 45.706 0.133 RESID 161 (G): H 8.770 8.770 8.792 -0.022 RESID 162 (R): N 120.370 120.370 119.517 0.853 RESID 162 (R): HA 4.800 4.800 4.662 0.138 RESID 162 (R): CA 54.440 54.440 54.403 0.037 RESID 162 (R): CB 33.230 33.230 33.253 -0.023 RESID 162 (R): H 8.130 8.130 7.916 0.214 RESID 163 (E): N 124.060 124.060 121.098 2.962 RESID 163 (E): HA 4.630 4.630 4.653 -0.023 RESID 163 (E): CA 57.060 57.060 56.203 0.858 RESID 163 (E): CB 30.500 30.500 31.133 -0.633 RESID 163 (E): H 8.570 8.570 8.489 0.081 RESID 164 (T): N 124.450 124.450 120.261 4.189 RESID 164 (T): HA 4.760 4.760 4.632 0.128 RESID 164 (T): CA 59.940 59.940 59.805 0.135 RESID 164 (T): CB 72.470 72.470 70.381 2.089 RESID 164 (T): H 9.240 9.240 8.818 0.422 RESID 165 (P): HA 4.990 4.990 4.547 0.443 RESID 165 (P): CA 61.870 61.870 62.578 -0.708 RESID 165 (P): CB 32.190 32.190 32.033 0.157 RESID 166 (V): N 123.880 123.880 122.692 1.188 RESID 166 (V): HA 3.980 3.980 4.280 -0.300 RESID 166 (V): CA 61.220 61.220 59.383 1.837 RESID 166 (V): CB 34.640 34.640 35.813 -1.173 RESID 166 (V): H 9.080 9.080 9.029 0.051 RESID 167 (V): N 126.090 126.090 123.848 2.242 RESID 167 (V): HA 4.800 4.800 4.289 0.511 RESID 167 (V): CA 62.160 62.160 60.661 1.499 RESID 167 (V): CB 31.990 31.990 31.806 0.183 RESID 167 (V): H 8.090 8.090 8.133 -0.043 RESID 168 (L): N 129.390 129.390 127.155 2.235 RESID 168 (L): HA 4.820 4.820 4.622 0.198 RESID 168 (L): CA 53.320 53.320 53.075 0.245 RESID 168 (L): CB 45.750 45.750 44.326 1.424 RESID 168 (L): H 8.910 8.910 7.788 1.122 RESID 169 (H): N 122.080 122.080 119.760 2.320 RESID 169 (H): HA 4.960 4.960 4.750 0.210 RESID 169 (H): CA 57.680 57.680 56.443 1.237 RESID 169 (H): CB 32.810 32.810 30.328 2.482 RESID 169 (H): H 9.530 9.530 9.252 0.278 RESID 170 (V): N 120.580 120.580 125.470 -4.890 RESID 170 (V): HA 3.640 3.640 3.822 -0.182 RESID 170 (V): CA 65.250 65.250 65.151 0.099 RESID 170 (V): CB 31.630 31.630 31.201 0.429 RESID 170 (V): H 7.340 7.340 8.064 -0.724 RESID 171 (S): N 115.320 115.320 111.920 3.400 RESID 171 (S): HA 4.460 4.460 4.244 0.216 RESID 171 (S): CA 60.240 60.240 60.589 -0.349 RESID 171 (S): CB 64.180 64.180 62.723 1.457 RESID 171 (S): H 8.680 8.680 8.592 0.088 RESID 172 (E): N 119.030 119.030 120.631 -1.601 RESID 172 (E): HA 4.300 4.300 4.517 -0.217 RESID 172 (E): CA 57.180 57.180 57.221 -0.041 RESID 172 (E): CB 31.500 31.500 30.722 0.778 RESID 172 (E): H 8.290 8.290 8.213 0.077 RESID 173 (V): N 108.830 108.830 112.248 -3.418 RESID 173 (V): HA 5.510 5.510 4.939 0.571 RESID 173 (V): CA 58.440 58.440 59.329 -0.889 RESID 173 (V): CB 36.250 36.250 35.971 0.279 RESID 173 (V): H 7.240 7.240 7.429 -0.189 RESID 174 (E): N 118.050 118.050 119.674 -1.624 RESID 174 (E): HA 4.810 4.810 5.075 -0.265 RESID 174 (E): CA 54.810 54.810 54.131 0.679 RESID 174 (E): CB 34.430 34.430 34.038 0.393 RESID 174 (E): H 8.900 8.900 8.574 0.326 RESID 175 (K): N 124.160 124.160 122.792 1.368 RESID 175 (K): HA 4.460 4.460 3.945 0.515 RESID 175 (K): CA 58.020 58.020 56.229 1.791 RESID 175 (K): CB 33.560 33.560 31.686 1.874 RESID 175 (K): H 8.960 8.960 8.853 0.107 RESID 176 (I): N 124.620 124.620 116.262 8.358 RESID 176 (I): HA 4.220 4.220 3.597 0.623 RESID 176 (I): CA 61.780 61.780 64.257 -2.478 RESID 176 (I): CB 39.030 39.030 36.623 2.407 RESID 176 (I): H 8.140 8.140 8.029 0.111 N HA C CA CB H RESID 5 (K): ----- -0.524 ----- 1.805 -0.723 ----- RESID 6 (K): 1.881 0.003 ----- -0.131 0.026 0.241 RESID 7 (W): 1.190 -0.023 ----- 1.104 0.347 0.081 RESID 8 (Y): -0.662 -0.260 ----- 0.972 -0.023 0.228 RESID 9 (I): -1.465 -1.146 ----- 0.657 -0.442 0.316 RESID 10 (V): 1.239 -1.016 ----- 0.906 -1.477 0.349 RESID 11 (L): -3.297 -0.051 ----- -0.939 2.382 -0.929 RESID 12 (T): 1.622 -0.013 ----- -0.687 -0.089 0.461 RESID 13 (M): -1.972 -0.420 ----- 1.166 -1.411 -0.596 RESID 14 (S): ----- 0.135 ----- -0.055 -0.193 ----- RESID 15 (G): 4.264 ----- ----- 0.176 ----- 0.451 RESID 16 (Y): 0.385 -0.194 ----- 2.489 -0.549 -0.110 RESID 17 (E): 0.801 -0.200 ----- 1.858 0.101 1.835 RESID 18 (E): -1.415 -0.207 ----- 1.495 -0.619 0.194 RESID 19 (K): 0.624 0.183 ----- -0.623 -0.383 -0.375 RESID 20 (V): 0.199 0.003 ----- 1.163 -0.054 -0.181 RESID 21 (K): -0.099 -0.046 ----- 0.783 1.351 -0.454 RESID 22 (E): -2.158 0.211 ----- -0.405 0.518 0.472 RESID 23 (N): -1.365 0.049 ----- -0.377 0.582 0.171 RESID 24 (I): 1.214 -0.033 ----- 3.276 1.788 0.489 RESID 25 (E): -1.010 0.069 ----- 0.611 -0.067 0.406 RESID 26 (K): -0.174 0.084 ----- 0.494 0.038 1.077 RESID 27 (K): 0.785 0.257 ----- -0.024 0.485 -0.317 RESID 28 (V): 4.170 -0.127 ----- 1.689 -0.121 0.793 RESID 29 (E): -1.297 0.062 ----- -0.394 0.390 0.182 RESID 30 (A): -1.543 0.106 ----- -0.250 0.804 0.235 RESID 31 (T): -0.711 0.220 ----- 1.292 2.299 0.584 RESID 32 (G): ----- ----- ----- 0.433 ----- ----- RESID 33 (I): -1.675 0.168 ----- 0.607 0.966 0.082 RESID 34 (K): -2.110 0.036 ----- -0.043 0.874 -0.083 RESID 35 (N): ----- -0.281 ----- 1.407 -0.264 ----- RESID 36 (L): -1.852 -0.179 ----- 0.840 -0.013 0.263 RESID 37 (V): -0.665 0.146 ----- -1.402 1.580 -0.075 RESID 38 (G): 2.675 ----- ----- 0.526 ----- 0.067 RESID 39 (R): 5.821 -0.309 ----- 1.772 0.838 0.659 RESID 40 (I): -5.606 0.773 ----- 0.147 1.667 -0.570 RESID 41 (V): -1.074 0.065 ----- 0.627 0.472 0.219 RESID 42 (I): 2.556 0.223 ----- 0.378 0.261 0.014 RESID 43 (P): ----- -0.038 ----- -0.553 -0.180 ----- RESID 44 (I): 7.213 0.431 ----- -1.043 2.504 0.977 RESID 45 (R): -5.616 0.172 ----- -0.850 1.380 -0.231 RESID 52 (S): ----- 0.013 ----- 1.011 -0.612 ----- RESID 53 (E): 0.627 0.040 ----- 0.238 -0.221 -0.186 RESID 54 (K): 3.839 0.367 ----- -0.259 0.781 -0.173 RESID 55 (L): 4.083 -0.156 ----- 1.312 0.891 -0.610 RESID 56 (F): 2.139 0.039 ----- -0.295 -1.360 1.358 RESID 57 (P): ----- -0.158 ----- 1.270 -0.395 ----- RESID 58 (G): 3.734 ----- ----- -0.378 ----- 2.256 RESID 59 (Y): -2.690 0.226 ----- -3.147 -0.610 0.262 RESID 60 (V): -1.086 0.292 ----- 1.795 -1.243 0.574 RESID 61 (F): 3.440 -0.669 ----- 2.872 -1.133 0.389 RESID 62 (V): 1.655 0.520 ----- 1.254 -0.377 0.537 RESID 63 (E): 6.626 -0.621 ----- -0.576 -0.713 0.677 RESID 64 (M): 1.347 -0.228 ----- 1.347 -0.137 1.103 RESID 65 (I): 5.498 -0.465 ----- 0.547 -1.026 0.101 RESID 66 (M): -4.346 0.341 ----- -2.632 -1.720 -0.895 RESID 67 (N): 0.164 -0.399 ----- -1.232 -1.508 -0.531 RESID 68 (D): ----- -0.093 ----- 0.837 -0.025 ----- RESID 69 (E): -0.262 0.254 ----- 0.968 -0.466 -0.766 RESID 70 (A): 1.747 -0.289 ----- 0.513 2.009 0.489 RESID 71 (Y): -2.252 -0.227 ----- -0.798 0.312 0.719 RESID 72 (N): -1.323 -0.111 ----- 0.724 0.629 0.366 RESID 73 (F): 3.670 -0.429 ----- 1.729 0.575 0.444 RESID 74 (V): 0.297 -0.355 ----- 0.908 1.602 -0.704 RESID 75 (R): -2.804 -0.074 ----- -1.050 -0.377 0.288 RESID 76 (S): -2.948 -0.105 ----- -0.437 0.480 -0.423 RESID 77 (V): 1.274 -0.293 ----- 0.807 -0.565 -0.572 RESID 78 (P): ----- -0.440 ----- 0.857 -0.526 ----- RESID 79 (Y): -5.087 -0.383 ----- 1.324 -1.310 -0.484 RESID 80 (V): 1.948 -0.726 ----- 2.421 -1.248 0.285 RESID 81 (M): 2.497 0.177 ----- -0.929 0.204 0.416 RESID 82 (G): 0.825 ----- ----- 0.092 ----- -0.047 RESID 83 (F): -1.067 0.325 ----- 0.297 0.545 0.789 RESID 84 (V): 2.570 -0.198 ----- 2.953 -1.530 0.506 RESID 85 (S): 4.074 0.621 ----- 0.886 2.779 0.312 RESID 86 (S): -1.679 0.658 ----- -1.762 0.730 -0.256 RESID 88 (G): ----- ----- ----- 0.428 ----- ----- RESID 89 (Q): -2.210 0.443 ----- -4.172 1.982 -0.728 RESID 90 (P): ----- -0.148 ----- 0.327 -0.674 ----- RESID 91 (V): 2.188 -0.468 ----- 3.902 2.430 0.049 RESID 92 (P): ----- 0.042 ----- -0.690 -0.492 ----- RESID 93 (V): 0.909 0.056 ----- -0.311 0.103 0.816 RESID 94 (K): 0.706 ----- ----- 0.723 0.420 0.668 RESID 96 (R): ----- 0.108 ----- 0.637 0.190 ----- RESID 97 (E): -1.904 -0.019 ----- 1.137 -0.086 -1.002 RESID 98 (M): -5.906 0.552 ----- -5.087 -2.064 -0.299 RESID 99 (R): -0.613 0.084 ----- 0.397 0.783 -1.139 RESID 100 (P): ----- -0.611 ----- 0.085 -1.258 ----- RESID 101 (I): -5.213 -0.723 ----- -0.270 -1.964 -1.569 RESID 102 (L): -3.089 -0.181 ----- 0.333 1.149 -0.645 RESID 103 (R): -0.921 0.476 ----- 0.652 0.533 0.470 RESID 104 (L): 4.199 -0.047 ----- 0.970 0.186 1.193 RESID 105 (A): -0.941 0.147 ----- -0.221 0.568 -0.123 RESID 106 (G): -0.942 ----- ----- -0.050 ----- 0.052 RESID 107 (L): -0.381 0.112 ----- -0.277 0.598 -0.229 RESID 108 (E): -0.013 -0.039 ----- 0.713 2.283 -0.520 RESID 109 (E): 1.373 ----- ----- ----- ----- -0.064 RESID 110 (Y): -4.867 -0.020 ----- -0.691 -0.016 -0.251 RESID 111 (E): -0.771 0.165 ----- -0.215 1.117 -0.075 RESID 112 (E): 3.945 -0.141 ----- 1.425 -0.240 0.326 RESID 113 (K): 1.994 0.343 ----- -2.156 0.752 -0.061 RESID 114 (K): -1.420 0.100 ----- -0.796 0.869 -0.755 RESID 115 (K): 1.302 0.057 ----- 0.236 0.153 0.756 RESID 116 (P): ----- 0.138 ----- 0.555 1.228 ----- RESID 117 (V): -0.456 0.654 ----- -3.545 1.143 -0.173 RESID 118 (K): 0.728 0.087 ----- 0.159 0.219 0.753 RESID 119 (V): -2.537 0.382 ----- -0.665 1.008 -0.470 RESID 120 (E): -4.018 0.050 ----- -1.626 -0.183 -0.784 RESID 121 (L): 8.757 0.191 ----- 0.753 0.376 0.787 RESID 122 (G): ----- ----- ----- -0.047 ----- ----- RESID 123 (F): -2.187 -0.015 ----- 1.986 0.931 -1.011 RESID 124 (K): -2.443 -0.131 ----- -0.088 0.013 0.808 RESID 125 (V): 1.762 -0.508 ----- 2.657 0.064 -0.047 RESID 126 (G): 1.214 ----- ----- -0.346 ----- -0.529 RESID 127 (D): -1.120 0.176 ----- -0.203 0.461 0.192 RESID 128 (M): 0.169 0.558 ----- -0.926 -0.745 0.348 RESID 129 (V): -5.456 0.368 ----- -1.004 0.521 -0.154 RESID 130 (K): -4.177 -0.097 ----- -0.244 -0.282 0.941 RESID 131 (I): 2.215 0.361 ----- -0.458 -2.002 -0.267 RESID 132 (I): 1.193 0.228 ----- 0.192 0.213 0.196 RESID 133 (S): -2.788 0.256 ----- -1.196 -1.147 -0.516 RESID 134 (G): -1.084 ----- ----- 0.084 ----- 0.771 RESID 135 (P): ----- -0.727 ----- 0.748 -0.332 ----- RESID 136 (F): -5.110 -0.795 ----- 2.012 -0.665 0.870 RESID 137 (E): -0.904 -0.684 ----- 0.110 0.209 -0.330 RESID 138 (D): 0.980 -1.354 ----- 2.390 1.415 0.611 RESID 139 (F): -0.054 -0.194 ----- 2.992 -2.175 0.930 RESID 140 (A): -7.561 1.082 ----- -1.831 2.277 -0.621 RESID 141 (G): -3.952 ----- ----- 1.628 ----- -0.234 RESID 142 (V): -2.250 0.344 ----- -1.146 -0.235 -0.288 RESID 143 (I): -2.150 -0.305 ----- 0.901 0.901 -0.165 RESID 144 (K): 1.035 0.225 ----- -1.272 -0.285 0.585 RESID 145 (E): -0.777 -0.051 ----- 0.001 0.416 -0.106 RESID 146 (I): 0.798 -0.213 ----- 1.410 1.152 -0.029 RESID 147 (D): -2.281 0.074 ----- -0.931 -0.145 0.107 RESID 148 (P): ----- -0.254 ----- 1.472 0.043 ----- RESID 149 (E): 3.718 0.150 ----- 1.207 1.115 -0.834 RESID 150 (R): -1.772 -0.268 ----- 0.670 -0.845 -0.310 RESID 151 (Q): -0.654 -0.353 ----- 0.652 -0.217 -0.291 RESID 152 (E): -5.508 0.180 ----- -0.813 1.087 -0.333 RESID 153 (L): -5.390 -0.018 ----- -1.427 0.282 1.053 RESID 154 (K): -4.588 0.289 ----- -0.703 0.475 -0.354 RESID 155 (V): 3.041 -0.334 ----- -0.248 -1.215 1.087 RESID 156 (N): 1.476 0.171 ----- 0.006 -0.299 -0.193 RESID 157 (V): -3.037 0.397 ----- -0.992 1.203 0.004 RESID 158 (T): -1.342 -0.192 ----- 0.108 0.238 0.154 RESID 159 (I): 2.188 -0.143 ----- 0.009 -0.640 0.442 RESID 160 (F): 2.970 0.241 ----- -0.787 0.272 -0.039 RESID 161 (G): -0.110 ----- ----- 0.133 ----- -0.022 RESID 162 (R): 0.853 0.138 ----- 0.037 -0.023 0.214 RESID 163 (E): 2.962 -0.023 ----- 0.858 -0.633 0.081 RESID 164 (T): 4.189 0.128 ----- 0.135 2.089 0.422 RESID 165 (P): ----- 0.443 ----- -0.708 0.157 ----- RESID 166 (V): 1.188 -0.300 ----- 1.837 -1.173 0.051 RESID 167 (V): 2.242 0.511 ----- 1.499 0.183 -0.043 RESID 168 (L): 2.235 0.198 ----- 0.245 1.424 1.122 RESID 169 (H): 2.320 0.210 ----- 1.237 2.482 0.278 RESID 170 (V): -4.890 -0.182 ----- 0.099 0.429 -0.724 RESID 171 (S): 3.400 0.216 ----- -0.349 1.457 0.088 RESID 172 (E): -1.601 -0.217 ----- -0.041 0.778 0.077 RESID 173 (V): -3.418 0.571 ----- -0.889 0.279 -0.189 RESID 174 (E): -1.624 -0.265 ----- 0.679 0.393 0.326 RESID 175 (K): 1.368 0.515 ----- 1.791 1.874 0.107 RESID 176 (I): 8.358 0.623 ----- -2.478 2.407 0.111 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 145 Average Difference: 0.063 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 174 Average Difference: -0.010 +/- 0.394 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: 1.322 ppm Count: 164 Average Difference: -0.220 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 152 Average Difference: -0.231 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 145 Average Difference: -0.100 +/- 0.588 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.155 0.145 RESID 2 (A): CA 52.580 52.580 54.001 -1.421 RESID 2 (A): CB 19.520 19.520 19.148 0.372 RESID 5 (K): HA 4.020 4.020 4.535 -0.515 RESID 5 (K): CA 57.010 57.010 55.437 1.573 RESID 5 (K): CB 34.070 34.070 34.654 -0.584 RESID 6 (K): N 121.780 121.780 119.320 2.460 RESID 6 (K): HA 4.610 4.610 4.617 -0.007 RESID 6 (K): CA 54.380 54.380 54.401 -0.021 RESID 6 (K): CB 36.280 36.280 36.461 -0.181 RESID 6 (K): H 8.200 8.200 8.080 0.120 RESID 7 (W): N 119.830 119.830 118.531 1.299 RESID 7 (W): HA 5.050 5.050 4.953 0.097 RESID 7 (W): CA 57.360 57.360 56.594 0.766 RESID 7 (W): CB 31.110 31.110 30.718 0.392 RESID 7 (W): H 8.560 8.560 8.514 0.046 RESID 8 (Y): N 119.950 119.950 120.934 -0.984 RESID 8 (Y): HA 4.730 4.730 5.133 -0.403 RESID 8 (Y): CA 57.200 57.200 56.054 1.146 RESID 8 (Y): CB 42.050 42.050 42.235 -0.185 RESID 8 (Y): H 9.240 9.240 8.916 0.324 RESID 9 (I): N 119.610 119.610 119.725 -0.115 RESID 9 (I): HA 4.100 4.100 4.746 -0.646 RESID 9 (I): CA 61.320 61.320 60.219 1.101 RESID 9 (I): CB 38.620 38.620 39.096 -0.476 RESID 9 (I): H 9.270 9.270 8.784 0.486 RESID 10 (V): N 128.380 128.380 127.278 1.102 RESID 10 (V): HA 3.800 3.800 4.628 -0.828 RESID 10 (V): CA 61.420 61.420 61.094 0.325 RESID 10 (V): CB 32.900 32.900 34.278 -1.378 RESID 10 (V): H 9.000 9.000 8.543 0.457 RESID 11 (L): N 125.330 125.330 127.653 -2.323 RESID 11 (L): HA 5.080 5.080 5.323 -0.243 RESID 11 (L): CA 53.040 53.040 53.310 -0.270 RESID 11 (L): CB 44.240 44.240 42.273 1.966 RESID 11 (L): H 8.190 8.190 8.946 -0.756 RESID 12 (T): N 116.620 116.620 112.421 4.199 RESID 12 (T): HA 4.750 4.750 4.752 -0.002 RESID 12 (T): CA 59.740 59.740 60.302 -0.562 RESID 12 (T): CB 70.740 70.740 71.647 -0.908 RESID 12 (T): H 9.150 9.150 8.438 0.712 RESID 13 (M): N 120.640 120.640 120.053 0.587 RESID 13 (M): HA 4.380 4.380 4.827 -0.447 RESID 13 (M): CA 55.650 55.650 54.489 1.161 RESID 13 (M): CB 33.480 33.480 34.864 -1.384 RESID 13 (M): H 8.280 8.280 8.728 -0.448 RESID 14 (S): HA 4.240 4.240 4.329 -0.089 RESID 14 (S): CA 60.050 60.050 60.585 -0.535 RESID 14 (S): CB 62.840 62.840 63.371 -0.531 RESID 15 (G): N 116.580 116.580 115.503 1.077 RESID 15 (G): CA 45.310 45.310 45.030 0.280 RESID 15 (G): H 9.150 9.150 8.856 0.294 RESID 16 (Y): N 119.700 119.700 119.344 0.356 RESID 16 (Y): HA 4.450 4.450 4.710 -0.260 RESID 16 (Y): CA 58.600 58.600 58.151 0.449 RESID 16 (Y): CB 38.030 38.030 39.499 -1.469 RESID 16 (Y): H 8.000 8.000 8.175 -0.175 RESID 17 (E): N 123.180 123.180 122.093 1.087 RESID 17 (E): HA 3.600 3.600 3.884 -0.284 RESID 17 (E): CA 62.540 62.540 60.673 1.867 RESID 17 (E): CB 28.630 28.630 28.682 -0.052 RESID 17 (E): H 10.430 10.430 8.346 2.084 RESID 18 (E): N 116.360 116.360 117.758 -1.398 RESID 18 (E): HA 3.810 3.810 4.082 -0.272 RESID 18 (E): CA 60.820 60.820 59.498 1.321 RESID 18 (E): CB 28.410 28.410 28.691 -0.281 RESID 18 (E): H 9.090 9.090 8.895 0.195 RESID 19 (K): N 119.760 119.760 119.687 0.073 RESID 19 (K): HA 4.170 4.170 4.031 0.139 RESID 19 (K): CA 58.390 58.390 59.146 -0.756 RESID 19 (K): CB 31.870 31.870 32.331 -0.461 RESID 19 (K): H 7.460 7.460 7.362 0.098 RESID 20 (V): N 121.290 121.290 120.517 0.773 RESID 20 (V): HA 3.680 3.680 3.807 -0.127 RESID 20 (V): CA 68.080 68.080 67.570 0.510 RESID 20 (V): CB 31.380 31.380 31.469 -0.089 RESID 20 (V): H 8.310 8.310 8.580 -0.270 RESID 21 (K): N 119.620 119.620 119.994 -0.374 RESID 21 (K): HA 3.860 3.860 3.930 -0.070 RESID 21 (K): CA 60.830 60.830 60.276 0.554 RESID 21 (K): CB 33.590 33.590 32.210 1.380 RESID 21 (K): H 7.860 7.860 8.498 -0.638 RESID 22 (E): N 116.940 116.940 119.032 -2.092 RESID 22 (E): HA 4.200 4.200 4.056 0.144 RESID 22 (E): CA 59.100 59.100 59.365 -0.265 RESID 22 (E): CB 30.000 30.000 29.459 0.541 RESID 22 (E): H 8.160 8.160 7.843 0.317 RESID 23 (N): N 117.540 117.540 118.809 -1.269 RESID 23 (N): HA 4.530 4.530 4.552 -0.022 RESID 23 (N): CA 56.150 56.150 56.816 -0.665 RESID 23 (N): CB 39.050 39.050 38.704 0.346 RESID 23 (N): H 8.540 8.540 8.267 0.273 RESID 24 (I): N 121.520 121.520 121.293 0.227 RESID 24 (I): HA 3.660 3.660 3.580 0.080 RESID 24 (I): CA 67.060 67.060 66.226 0.834 RESID 24 (I): CB 38.130 38.130 37.824 0.306 RESID 24 (I): H 8.800 8.800 8.541 0.259 RESID 25 (E): N 118.660 118.660 120.479 -1.819 RESID 25 (E): HA 3.890 3.890 3.827 0.063 RESID 25 (E): CA 60.510 60.510 59.920 0.589 RESID 25 (E): CB 29.360 29.360 29.533 -0.173 RESID 25 (E): H 8.290 8.290 7.932 0.358 RESID 26 (K): N 118.220 118.220 118.077 0.143 RESID 26 (K): HA 4.200 4.200 4.126 0.074 RESID 26 (K): CA 59.100 59.100 58.960 0.140 RESID 26 (K): CB 32.570 32.570 32.582 -0.012 RESID 26 (K): H 8.650 8.650 7.678 0.972 RESID 27 (K): N 121.810 121.810 120.375 1.435 RESID 27 (K): HA 4.260 4.260 4.049 0.211 RESID 27 (K): CA 59.520 59.520 59.322 0.198 RESID 27 (K): CB 32.950 32.950 32.376 0.574 RESID 27 (K): H 8.000 8.000 7.995 0.005 RESID 28 (V): N 122.370 122.370 117.489 4.881 RESID 28 (V): HA 3.660 3.660 4.047 -0.387 RESID 28 (V): CA 67.060 67.060 64.934 2.126 RESID 28 (V): CB 31.940 31.940 32.357 -0.417 RESID 28 (V): H 8.710 8.710 7.775 0.935 RESID 29 (E): N 118.960 118.960 121.746 -2.786 RESID 29 (E): HA 4.050 4.050 4.065 -0.015 RESID 29 (E): CA 59.150 59.150 59.355 -0.205 RESID 29 (E): CB 29.850 29.850 29.723 0.127 RESID 29 (E): H 7.640 7.640 7.659 -0.019 RESID 30 (A): N 119.820 119.820 121.100 -1.280 RESID 30 (A): HA 4.260 4.260 4.137 0.123 RESID 30 (A): CA 54.570 54.570 54.383 0.187 RESID 30 (A): CB 19.290 19.290 18.980 0.310 RESID 30 (A): H 8.250 8.250 8.120 0.130 RESID 31 (T): N 106.190 106.190 107.355 -1.165 RESID 31 (T): HA 4.400 4.400 4.409 -0.009 RESID 31 (T): CA 62.780 62.780 61.623 1.157 RESID 31 (T): CB 71.500 71.500 70.221 1.279 RESID 31 (T): H 7.970 7.970 7.444 0.526 RESID 32 (G): CA 46.330 46.330 45.389 0.941 RESID 33 (I): N 119.090 119.090 121.913 -2.823 RESID 33 (I): HA 4.230 4.230 4.097 0.133 RESID 33 (I): CA 61.220 61.220 59.165 2.055 RESID 33 (I): CB 37.120 37.120 35.689 1.431 RESID 33 (I): H 7.490 7.490 7.571 -0.081 RESID 34 (K): N 123.550 123.550 126.137 -2.587 RESID 34 (K): HA 4.270 4.270 4.399 -0.129 RESID 34 (K): CA 57.300 57.300 56.946 0.354 RESID 34 (K): CB 33.170 33.170 32.842 0.328 RESID 34 (K): H 7.880 7.880 8.010 -0.130 RESID 35 (N): HA 4.540 4.540 4.749 -0.209 RESID 35 (N): CA 54.190 54.190 53.072 1.119 RESID 35 (N): CB 37.990 37.990 38.175 -0.185 RESID 36 (L): N 117.980 117.980 117.303 0.677 RESID 36 (L): HA 4.370 4.370 4.527 -0.157 RESID 36 (L): CA 56.410 56.410 54.861 1.549 RESID 36 (L): CB 43.880 43.880 44.106 -0.226 RESID 36 (L): H 7.640 7.640 7.505 0.135 RESID 37 (V): N 116.140 116.140 118.112 -1.972 RESID 37 (V): HA 4.310 4.310 4.293 0.017 RESID 37 (V): CA 61.400 61.400 61.992 -0.592 RESID 37 (V): CB 34.360 34.360 31.848 2.513 RESID 37 (V): H 7.430 7.430 7.374 0.056 RESID 38 (G): N 116.760 116.760 114.908 1.852 RESID 38 (G): CA 44.770 44.770 44.127 0.643 RESID 38 (G): H 9.100 9.100 9.114 -0.014 RESID 39 (R): N 126.690 126.690 120.675 6.015 RESID 39 (R): HA 4.220 4.220 4.583 -0.363 RESID 39 (R): CA 57.320 57.320 55.324 1.996 RESID 39 (R): CB 32.400 32.400 31.800 0.600 RESID 39 (R): H 8.600 8.600 7.879 0.721 RESID 40 (I): N 117.670 117.670 122.971 -5.301 RESID 40 (I): HA 5.310 5.310 4.728 0.582 RESID 40 (I): CA 60.750 60.750 60.683 0.067 RESID 40 (I): CB 41.290 41.290 39.518 1.772 RESID 40 (I): H 7.920 7.920 8.513 -0.593 RESID 41 (V): N 125.420 125.420 127.037 -1.617 RESID 41 (V): HA 4.640 4.640 4.571 0.069 RESID 41 (V): CA 61.130 61.130 60.768 0.362 RESID 41 (V): CB 36.670 36.670 35.790 0.880 RESID 41 (V): H 9.720 9.720 9.623 0.097 RESID 42 (I): N 125.680 125.680 124.791 0.889 RESID 42 (I): HA 4.820 4.820 4.947 -0.127 RESID 42 (I): CA 58.340 58.340 58.250 0.090 RESID 42 (I): CB 40.300 40.300 40.708 -0.408 RESID 42 (I): H 8.610 8.610 8.782 -0.172 RESID 43 (P): HA 4.600 4.600 4.555 0.045 RESID 43 (P): CA 63.130 63.130 64.999 -1.869 RESID 43 (P): CB 31.770 31.770 31.876 -0.106 RESID 44 (I): N 123.410 123.410 114.804 8.606 RESID 44 (I): HA 4.750 4.750 4.402 0.348 RESID 44 (I): CA 59.740 59.740 61.947 -2.207 RESID 44 (I): CB 41.360 41.360 37.255 4.105 RESID 44 (I): H 8.530 8.530 7.705 0.825 RESID 45 (R): N 122.390 122.390 122.097 0.293 RESID 45 (R): HA 4.380 4.380 3.972 0.408 RESID 45 (R): CA 56.360 56.360 58.264 -1.904 RESID 45 (R): CB 31.700 31.700 30.529 1.171 RESID 45 (R): H 8.440 8.440 7.678 0.762 RESID 52 (S): HA 4.510 4.510 4.556 -0.046 RESID 52 (S): CA 58.340 58.340 57.986 0.354 RESID 52 (S): CB 64.070 64.070 64.833 -0.763 RESID 53 (E): N 122.640 122.640 124.262 -1.622 RESID 53 (E): HA 4.430 4.430 4.516 -0.086 RESID 53 (E): CA 55.810 55.810 55.516 0.295 RESID 53 (E): CB 31.680 31.680 32.762 -1.082 RESID 53 (E): H 8.200 8.200 8.381 -0.181 RESID 54 (K): N 123.670 123.670 118.702 4.968 RESID 54 (K): HA 4.390 4.390 4.045 0.345 RESID 54 (K): CA 56.710 56.710 56.960 -0.250 RESID 54 (K): CB 32.040 32.040 30.069 1.971 RESID 54 (K): H 8.480 8.480 8.368 0.112 RESID 55 (L): N 124.190 124.190 119.343 4.847 RESID 55 (L): HA 3.850 3.850 3.989 -0.139 RESID 55 (L): CA 57.230 57.230 56.105 1.125 RESID 55 (L): CB 43.730 43.730 42.748 0.982 RESID 55 (L): H 7.450 7.450 7.647 -0.197 RESID 56 (F): N 115.250 115.250 113.807 1.443 RESID 56 (F): HA 4.760 4.760 4.970 -0.210 RESID 56 (F): CA 53.950 53.950 54.650 -0.700 RESID 56 (F): CB 39.520 39.520 41.034 -1.514 RESID 56 (F): H 8.940 8.940 7.747 1.193 RESID 57 (P): HA 4.230 4.230 4.451 -0.221 RESID 57 (P): CA 64.460 64.460 63.343 1.117 RESID 57 (P): CB 31.570 31.570 32.266 -0.696 RESID 58 (G): N 114.370 114.370 110.515 3.855 RESID 58 (G): CA 45.470 45.470 45.711 -0.241 RESID 58 (G): H 10.660 10.660 8.092 2.568 RESID 59 (Y): N 118.230 118.230 122.104 -3.874 RESID 59 (Y): HA 5.220 5.220 4.878 0.342 RESID 59 (Y): CA 54.540 54.540 57.290 -2.750 RESID 59 (Y): CB 39.190 39.190 39.326 -0.136 RESID 59 (Y): H 7.760 7.760 7.554 0.206 RESID 60 (V): N 120.900 120.900 120.991 -0.091 RESID 60 (V): HA 4.180 4.180 4.245 -0.065 RESID 60 (V): CA 62.380 62.380 60.815 1.565 RESID 60 (V): CB 34.570 34.570 36.267 -1.697 RESID 60 (V): H 8.790 8.790 8.020 0.770 RESID 61 (F): N 127.100 127.100 123.758 3.342 RESID 61 (F): HA 5.090 5.090 5.697 -0.607 RESID 61 (F): CA 58.240 58.240 56.310 1.930 RESID 61 (F): CB 39.400 39.400 41.200 -1.800 RESID 61 (F): H 8.490 8.490 8.879 -0.389 RESID 62 (V): N 123.500 123.500 122.619 0.881 RESID 62 (V): HA 4.950 4.950 4.384 0.566 RESID 62 (V): CA 61.300 61.300 60.765 0.535 RESID 62 (V): CB 35.450 35.450 34.313 1.137 RESID 62 (V): H 9.430 9.430 8.625 0.805 RESID 63 (E): N 132.530 132.530 128.536 3.994 RESID 63 (E): HA 4.390 4.390 4.949 -0.559 RESID 63 (E): CA 53.970 53.970 55.076 -1.106 RESID 63 (E): CB 29.750 29.750 30.139 -0.389 RESID 63 (E): H 8.410 8.410 7.774 0.636 RESID 64 (M): N 121.990 121.990 120.909 1.081 RESID 64 (M): HA 5.200 5.200 5.398 -0.198 RESID 64 (M): CA 55.670 55.670 53.961 1.709 RESID 64 (M): CB 36.650 36.650 37.313 -0.663 RESID 64 (M): H 9.690 9.690 8.426 1.264 RESID 65 (I): N 121.320 121.320 115.464 5.856 RESID 65 (I): HA 4.200 4.200 4.608 -0.408 RESID 65 (I): CA 60.660 60.660 60.222 0.438 RESID 65 (I): CB 38.520 38.520 39.546 -1.026 RESID 65 (I): H 8.040 8.040 7.734 0.306 RESID 66 (M): N 123.000 123.000 125.138 -2.138 RESID 66 (M): HA 4.800 4.800 4.390 0.410 RESID 66 (M): CA 52.940 52.940 56.283 -3.343 RESID 66 (M): CB 29.770 29.770 33.188 -3.418 RESID 66 (M): H 7.980 7.980 8.581 -0.601 RESID 67 (N): N 123.240 123.240 118.296 4.944 RESID 67 (N): HA 4.590 4.590 4.659 -0.069 RESID 67 (N): CA 51.180 51.180 53.061 -1.881 RESID 67 (N): CB 38.750 38.750 39.184 -0.434 RESID 67 (N): H 7.450 7.450 7.969 -0.519 RESID 68 (D): HA 4.320 4.320 4.483 -0.163 RESID 68 (D): CA 58.170 58.170 57.289 0.881 RESID 68 (D): CB 40.670 40.670 40.739 -0.069 RESID 69 (E): N 119.550 119.550 120.151 -0.601 RESID 69 (E): HA 4.050 4.050 4.074 -0.024 RESID 69 (E): CA 59.840 59.840 58.723 1.117 RESID 69 (E): CB 29.210 29.210 29.541 -0.331 RESID 69 (E): H 8.100 8.100 8.303 -0.203 RESID 70 (A): N 123.570 123.570 122.172 1.398 RESID 70 (A): HA 3.960 3.960 3.977 -0.017 RESID 70 (A): CA 55.460 55.460 54.940 0.520 RESID 70 (A): CB 20.210 20.210 18.443 1.767 RESID 70 (A): H 8.670 8.670 9.435 -0.765 RESID 71 (Y): N 117.620 117.620 120.518 -2.898 RESID 71 (Y): HA 3.860 3.860 4.052 -0.192 RESID 71 (Y): CA 61.760 61.760 62.495 -0.735 RESID 71 (Y): CB 38.710 38.710 38.504 0.206 RESID 71 (Y): H 8.520 8.520 7.937 0.583 RESID 72 (N): N 116.000 116.000 116.966 -0.966 RESID 72 (N): HA 4.240 4.240 4.434 -0.194 RESID 72 (N): CA 56.370 56.370 55.391 0.979 RESID 72 (N): CB 38.560 38.560 38.435 0.125 RESID 72 (N): H 8.200 8.200 8.020 0.180 RESID 73 (F): N 121.670 121.670 116.753 4.917 RESID 73 (F): HA 4.100 4.100 4.397 -0.297 RESID 73 (F): CA 61.320 61.320 59.803 1.517 RESID 73 (F): CB 39.470 39.470 39.265 0.205 RESID 73 (F): H 8.200 8.200 7.911 0.289 RESID 74 (V): N 117.970 117.970 121.477 -3.507 RESID 74 (V): HA 3.530 3.530 3.718 -0.188 RESID 74 (V): CA 66.510 66.510 66.209 0.301 RESID 74 (V): CB 32.350 32.350 31.421 0.929 RESID 74 (V): H 7.980 7.980 8.976 -0.996 RESID 75 (R): N 115.600 115.600 116.193 -0.593 RESID 75 (R): HA 3.780 3.780 4.165 -0.385 RESID 75 (R): CA 57.780 57.780 57.112 0.668 RESID 75 (R): CB 29.070 29.070 29.432 -0.362 RESID 75 (R): H 8.360 8.360 7.860 0.500 RESID 76 (S): N 109.450 109.450 111.766 -2.316 RESID 76 (S): HA 4.290 4.290 4.378 -0.088 RESID 76 (S): CA 58.560 58.560 58.008 0.552 RESID 76 (S): CB 63.860 63.860 64.511 -0.651 RESID 76 (S): H 7.160 7.160 7.511 -0.351 RESID 77 (V): N 127.930 127.930 125.853 2.077 RESID 77 (V): HA 3.980 3.980 4.361 -0.381 RESID 77 (V): CA 61.160 61.160 59.282 1.878 RESID 77 (V): CB 32.100 32.100 32.770 -0.670 RESID 77 (V): H 7.350 7.350 7.614 -0.264 RESID 78 (P): HA 3.940 3.940 4.262 -0.322 RESID 78 (P): CA 64.500 64.500 63.489 1.010 RESID 78 (P): CB 31.420 31.420 31.801 -0.381 RESID 79 (Y): N 110.660 110.660 114.271 -3.611 RESID 79 (Y): HA 3.810 3.810 4.108 -0.298 RESID 79 (Y): CA 60.350 60.350 58.793 1.557 RESID 79 (Y): CB 35.570 35.570 36.320 -0.750 RESID 79 (Y): H 7.820 7.820 8.130 -0.310 RESID 80 (V): N 121.530 121.530 120.283 1.247 RESID 80 (V): HA 3.800 3.800 3.971 -0.171 RESID 80 (V): CA 64.720 64.720 62.598 2.122 RESID 80 (V): CB 31.480 31.480 32.133 -0.653 RESID 80 (V): H 7.700 7.700 7.406 0.294 RESID 81 (M): N 126.560 126.560 126.790 -0.230 RESID 81 (M): HA 4.550 4.550 4.551 -0.001 RESID 81 (M): CA 55.450 55.450 54.888 0.562 RESID 81 (M): CB 33.710 33.710 32.885 0.826 RESID 81 (M): H 9.140 9.140 8.445 0.695 RESID 82 (G): N 104.840 104.840 104.741 0.099 RESID 82 (G): CA 44.300 44.300 44.775 -0.475 RESID 82 (G): H 7.170 7.170 7.157 0.013 RESID 83 (F): N 117.510 117.510 116.847 0.663 RESID 83 (F): HA 5.530 5.530 5.089 0.441 RESID 83 (F): CA 56.240 56.240 56.109 0.131 RESID 83 (F): CB 43.050 43.050 42.489 0.562 RESID 83 (F): H 8.540 8.540 7.804 0.736 RESID 84 (V): N 124.460 124.460 122.850 1.610 RESID 84 (V): HA 3.990 3.990 4.295 -0.305 RESID 84 (V): CA 66.380 66.380 61.480 4.900 RESID 84 (V): CB 31.200 31.200 31.717 -0.517 RESID 84 (V): H 8.670 8.670 8.159 0.511 RESID 85 (S): N 125.090 125.090 120.326 4.764 RESID 85 (S): HA 5.290 5.290 4.810 0.480 RESID 85 (S): CA 58.750 58.750 58.026 0.724 RESID 85 (S): CB 67.990 67.990 65.366 2.624 RESID 85 (S): H 8.610 8.610 8.359 0.251 RESID 86 (S): N 115.890 115.890 117.178 -1.288 RESID 86 (S): HA 5.290 5.290 4.671 0.619 RESID 86 (S): CA 57.760 57.760 59.801 -2.042 RESID 86 (S): CB 64.280 64.280 63.435 0.845 RESID 86 (S): H 8.580 8.580 8.789 -0.209 RESID 88 (G): CA 44.930 44.930 44.558 0.372 RESID 89 (Q): N 118.410 118.410 121.063 -2.653 RESID 89 (Q): HA 4.860 4.860 4.371 0.489 RESID 89 (Q): CA 52.360 52.360 56.482 -4.122 RESID 89 (Q): CB 30.650 30.650 29.027 1.623 RESID 89 (Q): H 7.470 7.470 8.125 -0.655 RESID 90 (P): HA 4.520 4.520 4.491 0.029 RESID 90 (P): CA 62.940 62.940 62.788 0.151 RESID 90 (P): CB 31.710 31.710 32.434 -0.724 RESID 91 (V): N 120.070 120.070 116.277 3.793 RESID 91 (V): HA 4.200 4.200 4.833 -0.633 RESID 91 (V): CA 62.090 62.090 58.846 3.244 RESID 91 (V): CB 33.740 33.740 32.298 1.442 RESID 91 (V): H 8.110 8.110 7.991 0.119 RESID 92 (P): HA 4.420 4.420 4.069 0.351 RESID 92 (P): CA 61.770 61.770 62.150 -0.380 RESID 92 (P): CB 31.850 31.850 32.268 -0.418 RESID 93 (V): N 123.550 123.550 119.997 3.553 RESID 93 (V): HA 3.930 3.930 4.066 -0.136 RESID 93 (V): CA 62.560 62.560 62.218 0.342 RESID 93 (V): CB 32.400 32.400 32.551 -0.151 RESID 93 (V): H 8.790 8.790 8.639 0.151 RESID 94 (K): N 127.710 127.710 126.529 1.181 RESID 94 (K): CA 57.100 57.100 56.246 0.854 RESID 94 (K): CB 33.260 33.260 33.295 -0.035 RESID 94 (K): H 8.970 8.970 8.531 0.439 RESID 96 (R): HA 4.090 4.090 3.995 0.095 RESID 96 (R): CA 58.850 58.850 58.712 0.139 RESID 96 (R): CB 30.120 30.120 29.861 0.259 RESID 97 (E): N 115.180 115.180 116.727 -1.547 RESID 97 (E): HA 4.160 4.160 4.404 -0.244 RESID 97 (E): CA 58.800 58.800 57.917 0.883 RESID 97 (E): CB 30.040 30.040 30.432 -0.392 RESID 97 (E): H 7.040 7.040 8.208 -1.168 RESID 98 (M): N 112.910 112.910 118.757 -5.847 RESID 98 (M): HA 4.650 4.650 4.146 0.504 RESID 98 (M): CA 53.180 53.180 58.145 -4.965 RESID 98 (M): CB 30.440 30.440 32.583 -2.143 RESID 98 (M): H 7.410 7.410 7.986 -0.576 RESID 99 (R): N 120.580 120.580 120.548 0.032 RESID 99 (R): HA 3.930 3.930 3.903 0.027 RESID 99 (R): CA 62.380 62.380 62.052 0.328 RESID 99 (R): CB 28.580 28.580 27.858 0.722 RESID 99 (R): H 7.330 7.330 8.728 -1.398 RESID 100 (P): HA 3.870 3.870 4.053 -0.183 RESID 100 (P): CA 65.550 65.550 65.145 0.405 RESID 100 (P): CB 30.480 30.480 30.659 -0.179 RESID 101 (I): N 114.020 114.020 119.041 -5.021 RESID 101 (I): HA 3.250 3.250 3.841 -0.591 RESID 101 (I): CA 62.640 62.640 62.650 -0.010 RESID 101 (I): CB 34.990 34.990 36.948 -1.958 RESID 101 (I): H 6.300 6.300 7.795 -1.495 RESID 102 (L): N 117.890 117.890 120.831 -2.941 RESID 102 (L): HA 3.720 3.720 3.737 -0.017 RESID 102 (L): CA 57.900 57.900 58.681 -0.781 RESID 102 (L): CB 41.350 41.350 41.061 0.289 RESID 102 (L): H 8.050 8.050 8.640 -0.590 RESID 103 (R): N 118.240 118.240 119.512 -1.272 RESID 103 (R): HA 4.420 4.420 4.301 0.119 RESID 103 (R): CA 60.080 60.080 58.106 1.974 RESID 103 (R): CB 30.460 30.460 29.591 0.869 RESID 103 (R): H 8.330 8.330 7.851 0.479 RESID 104 (L): N 121.960 121.960 120.128 1.832 RESID 104 (L): HA 4.100 4.100 4.204 -0.104 RESID 104 (L): CA 58.130 58.130 57.287 0.843 RESID 104 (L): CB 42.470 42.470 42.331 0.139 RESID 104 (L): H 8.550 8.550 7.570 0.980 RESID 105 (A): N 117.500 117.500 117.263 0.237 RESID 105 (A): HA 4.480 4.480 4.198 0.282 RESID 105 (A): CA 52.210 52.210 52.577 -0.367 RESID 105 (A): CB 20.010 20.010 19.013 0.997 RESID 105 (A): H 7.810 7.810 8.123 -0.313 RESID 106 (G): N 105.720 105.720 106.340 -0.620 RESID 106 (G): CA 45.840 45.840 45.945 -0.105 RESID 106 (G): H 7.610 7.610 7.497 0.113 RESID 107 (L): N 118.210 118.210 118.415 -0.205 RESID 107 (L): HA 4.420 4.420 4.188 0.232 RESID 107 (L): CA 55.310 55.310 55.717 -0.407 RESID 107 (L): CB 43.160 43.160 42.253 0.907 RESID 107 (L): H 8.140 8.140 7.999 0.141 RESID 108 (E): N 118.980 118.980 118.865 0.115 RESID 108 (E): HA 4.370 4.370 4.498 -0.128 RESID 108 (E): CA 55.640 55.640 55.115 0.525 RESID 108 (E): CB 33.760 33.760 32.526 1.234 RESID 108 (E): H 7.000 7.000 7.705 -0.705 RESID 109 (E): N 126.820 126.820 125.566 1.254 RESID 109 (E): H 8.650 8.650 8.721 -0.071 RESID 110 (Y): N 117.680 117.680 122.953 -5.273 RESID 110 (Y): HA 4.830 4.830 4.817 0.013 RESID 110 (Y): CA 56.080 56.080 56.332 -0.252 RESID 110 (Y): CB 39.420 39.420 39.196 0.224 RESID 110 (Y): H 7.920 7.920 7.840 0.080 RESID 111 (E): N 120.850 120.850 120.703 0.147 RESID 111 (E): HA 4.430 4.430 4.155 0.275 RESID 111 (E): CA 54.840 54.840 56.760 -1.920 RESID 111 (E): CB 31.770 31.770 30.321 1.449 RESID 111 (E): H 8.500 8.500 8.654 -0.154 RESID 112 (E): N 125.130 125.130 117.264 7.866 RESID 112 (E): HA 4.330 4.330 4.509 -0.179 RESID 112 (E): CA 57.150 57.150 55.831 1.319 RESID 112 (E): CB 30.920 30.920 31.759 -0.839 RESID 112 (E): H 8.660 8.660 8.204 0.456 RESID 113 (K): N 125.310 125.310 121.434 3.876 RESID 113 (K): HA 4.540 4.540 4.256 0.284 RESID 113 (K): CA 55.470 55.470 57.027 -1.557 RESID 113 (K): CB 33.290 33.290 32.868 0.422 RESID 113 (K): H 8.600 8.600 8.743 -0.143 RESID 114 (K): N 120.070 120.070 114.850 5.220 RESID 114 (K): HA 4.290 4.290 3.889 0.401 RESID 114 (K): CA 56.700 56.700 57.109 -0.409 RESID 114 (K): CB 33.650 33.650 30.028 3.622 RESID 114 (K): H 7.670 7.670 8.472 -0.802 RESID 115 (K): N 123.550 123.550 118.187 5.363 RESID 115 (K): HA 4.700 4.700 4.647 0.053 RESID 115 (K): CA 53.880 53.880 53.379 0.501 RESID 115 (K): CB 33.340 33.340 32.365 0.975 RESID 115 (K): H 8.650 8.650 7.737 0.913 RESID 116 (P): HA 4.620 4.620 4.442 0.178 RESID 116 (P): CA 63.190 63.190 63.007 0.183 RESID 116 (P): CB 33.720 33.720 31.951 1.769 RESID 117 (V): N 123.520 123.520 124.430 -0.910 RESID 117 (V): HA 4.890 4.890 4.232 0.658 RESID 117 (V): CA 58.080 58.080 61.162 -3.082 RESID 117 (V): CB 34.620 34.620 34.571 0.049 RESID 117 (V): H 8.240 8.240 8.287 -0.047 RESID 118 (K): N 126.560 126.560 126.449 0.111 RESID 118 (K): HA 4.500 4.500 4.318 0.182 RESID 118 (K): CA 55.410 55.410 56.773 -1.363 RESID 118 (K): CB 33.540 33.540 32.839 0.701 RESID 118 (K): H 9.140 9.140 8.476 0.664 RESID 119 (V): N 119.320 119.320 120.668 -1.348 RESID 119 (V): HA 4.150 4.150 4.509 -0.359 RESID 119 (V): CA 62.170 62.170 60.279 1.891 RESID 119 (V): CB 33.410 33.410 34.132 -0.722 RESID 119 (V): H 7.850 7.850 7.845 0.005 RESID 120 (E): N 122.780 122.780 120.193 2.587 RESID 120 (E): HA 4.280 4.280 4.249 0.031 RESID 120 (E): CA 56.130 56.130 58.420 -2.290 RESID 120 (E): CB 30.150 30.150 30.044 0.106 RESID 120 (E): H 8.250 8.250 8.517 -0.267 RESID 121 (L): N 124.100 124.100 116.686 7.414 RESID 121 (L): HA 4.220 4.220 4.156 0.064 RESID 121 (L): CA 55.410 55.410 54.153 1.257 RESID 121 (L): CB 42.390 42.390 43.745 -1.355 RESID 121 (L): H 8.150 8.150 7.269 0.881 RESID 122 (G): CA 45.750 45.750 45.872 -0.122 RESID 123 (F): N 117.520 117.520 123.082 -5.562 RESID 123 (F): HA 4.700 4.700 4.251 0.449 RESID 123 (F): CA 57.200 57.200 57.857 -0.657 RESID 123 (F): CB 42.130 42.130 39.677 2.453 RESID 123 (F): H 7.140 7.140 7.614 -0.474 RESID 124 (K): N 120.210 120.210 120.199 0.011 RESID 124 (K): HA 4.590 4.590 4.580 0.010 RESID 124 (K): CA 54.380 54.380 55.034 -0.654 RESID 124 (K): CB 35.890 35.890 34.041 1.849 RESID 124 (K): H 8.910 8.910 8.354 0.556 RESID 125 (V): N 120.870 120.870 119.830 1.040 RESID 125 (V): HA 3.260 3.260 3.787 -0.527 RESID 125 (V): CA 65.800 65.800 63.172 2.628 RESID 125 (V): CB 31.390 31.390 30.933 0.457 RESID 125 (V): H 8.280 8.280 8.365 -0.085 RESID 126 (G): N 116.260 116.260 115.711 0.549 RESID 126 (G): CA 44.670 44.670 45.154 -0.484 RESID 126 (G): H 8.930 8.930 9.394 -0.464 RESID 127 (D): N 121.210 121.210 122.173 -0.963 RESID 127 (D): HA 4.640 4.640 4.462 0.178 RESID 127 (D): CA 55.500 55.500 55.792 -0.292 RESID 127 (D): CB 41.760 41.760 41.369 0.391 RESID 127 (D): H 7.970 7.970 7.798 0.172 RESID 128 (M): N 120.470 120.470 119.483 0.987 RESID 128 (M): HA 5.190 5.190 4.620 0.570 RESID 128 (M): CA 54.540 54.540 55.374 -0.834 RESID 128 (M): CB 33.620 33.620 34.730 -1.110 RESID 128 (M): H 8.650 8.650 8.416 0.234 RESID 129 (V): N 114.560 114.560 119.384 -4.824 RESID 129 (V): HA 5.110 5.110 4.776 0.334 RESID 129 (V): CA 58.300 58.300 58.930 -0.630 RESID 129 (V): CB 35.920 35.920 34.975 0.945 RESID 129 (V): H 8.880 8.880 9.063 -0.183 RESID 130 (K): N 120.350 120.350 124.230 -3.880 RESID 130 (K): HA 4.740 4.740 4.726 0.014 RESID 130 (K): CA 54.570 54.570 54.602 -0.032 RESID 130 (K): CB 34.950 34.950 35.480 -0.530 RESID 130 (K): H 9.050 9.050 8.693 0.357 RESID 131 (I): N 127.180 127.180 124.130 3.050 RESID 131 (I): HA 4.330 4.330 4.001 0.329 RESID 131 (I): CA 62.590 62.590 62.743 -0.153 RESID 131 (I): CB 37.370 37.370 39.471 -2.102 RESID 131 (I): H 8.980 8.980 9.078 -0.098 RESID 132 (I): N 120.530 120.530 114.532 5.998 RESID 132 (I): HA 4.770 4.770 4.585 0.185 RESID 132 (I): CA 60.670 60.670 60.891 -0.221 RESID 132 (I): CB 39.030 39.030 39.576 -0.546 RESID 132 (I): H 8.670 8.670 8.486 0.184 RESID 133 (S): N 112.190 112.190 116.354 -4.164 RESID 133 (S): HA 4.910 4.910 4.736 0.174 RESID 133 (S): CA 56.580 56.580 57.607 -1.027 RESID 133 (S): CB 64.760 64.760 64.954 -0.194 RESID 133 (S): H 7.250 7.250 7.771 -0.521 RESID 134 (G): N 111.110 111.110 112.378 -1.268 RESID 134 (G): CA 44.850 44.850 44.846 0.004 RESID 134 (G): H 9.220 9.220 8.407 0.813 RESID 135 (P): HA 3.380 3.380 4.458 -1.078 RESID 135 (P): CA 65.420 65.420 64.759 0.661 RESID 135 (P): CB 31.410 31.410 31.959 -0.549 RESID 136 (F): N 111.160 111.160 116.657 -5.497 RESID 136 (F): HA 4.000 4.000 4.798 -0.798 RESID 136 (F): CA 58.190 58.190 57.108 1.082 RESID 136 (F): CB 38.040 38.040 38.644 -0.604 RESID 136 (F): H 8.850 8.850 8.146 0.704 RESID 137 (E): N 120.490 120.490 121.192 -0.702 RESID 137 (E): HA 3.360 3.360 4.030 -0.670 RESID 137 (E): CA 58.850 58.850 58.822 0.028 RESID 137 (E): CB 30.110 30.110 29.598 0.512 RESID 137 (E): H 7.020 7.020 7.450 -0.430 RESID 138 (D): N 120.360 120.360 121.430 -1.070 RESID 138 (D): HA 2.960 2.960 4.305 -1.345 RESID 138 (D): CA 58.280 58.280 55.926 2.354 RESID 138 (D): CB 40.260 40.260 40.260 0.000 RESID 138 (D): H 9.180 9.180 8.333 0.847 RESID 139 (F): N 120.410 120.410 120.265 0.145 RESID 139 (F): HA 4.500 4.500 4.713 -0.213 RESID 139 (F): CA 59.230 59.230 56.498 2.732 RESID 139 (F): CB 39.830 39.830 41.578 -1.748 RESID 139 (F): H 8.550 8.550 7.844 0.706 RESID 140 (A): N 121.810 121.810 129.058 -7.248 RESID 140 (A): HA 5.450 5.450 4.469 0.981 RESID 140 (A): CA 50.380 50.380 51.663 -1.283 RESID 140 (A): CB 21.920 21.920 20.166 1.754 RESID 140 (A): H 8.300 8.300 8.841 -0.541 RESID 141 (G): N 105.320 105.320 108.801 -3.481 RESID 141 (G): CA 45.850 45.850 44.584 1.266 RESID 141 (G): H 8.760 8.760 8.982 -0.222 RESID 142 (V): N 117.750 117.750 116.491 1.259 RESID 142 (V): HA 4.950 4.950 4.880 0.070 RESID 142 (V): CA 59.900 59.900 58.785 1.115 RESID 142 (V): CB 35.140 35.140 34.006 1.134 RESID 142 (V): H 7.710 7.710 7.939 -0.229 RESID 143 (I): N 125.750 125.750 127.012 -1.262 RESID 143 (I): HA 3.830 3.830 4.117 -0.287 RESID 143 (I): CA 63.850 63.850 62.842 1.008 RESID 143 (I): CB 38.010 38.010 36.845 1.165 RESID 143 (I): H 8.950 8.950 8.796 0.154 RESID 144 (K): N 129.890 129.890 130.137 -0.247 RESID 144 (K): HA 4.550 4.550 4.352 0.198 RESID 144 (K): CA 55.470 55.470 56.910 -1.440 RESID 144 (K): CB 33.700 33.700 34.050 -0.350 RESID 144 (K): H 9.460 9.460 8.711 0.749 RESID 145 (E): N 116.400 116.400 118.294 -1.894 RESID 145 (E): HA 4.510 4.510 4.566 -0.056 RESID 145 (E): CA 55.370 55.370 55.593 -0.223 RESID 145 (E): CB 34.530 34.530 33.758 0.772 RESID 145 (E): H 7.690 7.690 7.720 -0.030 RESID 146 (I): N 121.680 121.680 122.653 -0.973 RESID 146 (I): HA 4.390 4.390 4.451 -0.061 RESID 146 (I): CA 61.130 61.130 59.956 1.174 RESID 146 (I): CB 41.670 41.670 40.273 1.397 RESID 146 (I): H 8.600 8.600 8.599 0.001 RESID 147 (D): N 126.170 126.170 128.658 -2.488 RESID 147 (D): HA 5.280 5.280 5.185 0.095 RESID 147 (D): CA 50.150 50.150 50.688 -0.538 RESID 147 (D): CB 42.160 42.160 43.842 -1.682 RESID 147 (D): H 8.750 8.750 8.627 0.123 RESID 148 (P): HA 4.280 4.280 4.478 -0.198 RESID 148 (P): CA 64.430 64.430 62.904 1.526 RESID 148 (P): CB 32.390 32.390 32.549 -0.159 RESID 149 (E): N 118.410 118.410 116.703 1.707 RESID 149 (E): HA 4.200 4.200 4.019 0.181 RESID 149 (E): CA 59.100 59.100 57.762 1.338 RESID 149 (E): CB 29.750 29.750 29.322 0.428 RESID 149 (E): H 8.040 8.040 8.780 -0.740 RESID 150 (R): N 116.020 116.020 117.968 -1.948 RESID 150 (R): HA 4.290 4.290 4.548 -0.258 RESID 150 (R): CA 56.190 56.190 55.593 0.597 RESID 150 (R): CB 30.960 30.960 31.619 -0.659 RESID 150 (R): H 7.280 7.280 7.612 -0.332 RESID 151 (Q): N 114.990 114.990 116.111 -1.121 RESID 151 (Q): HA 3.590 3.590 3.958 -0.368 RESID 151 (Q): CA 57.040 57.040 56.477 0.563 RESID 151 (Q): CB 26.010 26.010 26.215 -0.205 RESID 151 (Q): H 7.890 7.890 8.209 -0.319 RESID 152 (E): N 113.990 113.990 119.315 -5.325 RESID 152 (E): HA 5.040 5.040 4.858 0.182 RESID 152 (E): CA 53.950 53.950 54.583 -0.633 RESID 152 (E): CB 35.060 35.060 34.119 0.941 RESID 152 (E): H 7.340 7.340 7.653 -0.313 RESID 153 (L): N 121.100 121.100 125.854 -4.754 RESID 153 (L): HA 4.830 4.830 4.835 -0.005 RESID 153 (L): CA 52.880 52.880 54.492 -1.612 RESID 153 (L): CB 45.660 45.660 45.422 0.238 RESID 153 (L): H 9.300 9.300 8.224 1.076 RESID 154 (K): N 121.320 121.320 125.673 -4.353 RESID 154 (K): HA 4.940 4.940 4.867 0.073 RESID 154 (K): CA 55.500 55.500 56.266 -0.766 RESID 154 (K): CB 34.010 34.010 33.455 0.555 RESID 154 (K): H 8.460 8.460 8.709 -0.249 RESID 155 (V): N 127.860 127.860 122.640 5.220 RESID 155 (V): HA 4.550 4.550 4.957 -0.407 RESID 155 (V): CA 59.870 59.870 58.980 0.890 RESID 155 (V): CB 34.630 34.630 35.206 -0.576 RESID 155 (V): H 9.180 9.180 7.981 1.199 RESID 156 (N): N 125.400 125.400 123.042 2.358 RESID 156 (N): HA 5.160 5.160 4.921 0.239 RESID 156 (N): CA 51.840 51.840 51.890 -0.050 RESID 156 (N): CB 39.030 39.030 39.395 -0.365 RESID 156 (N): H 8.780 8.780 8.964 -0.184 RESID 157 (V): N 124.660 124.660 127.227 -2.567 RESID 157 (V): HA 4.550 4.550 4.235 0.315 RESID 157 (V): CA 60.210 60.210 60.425 -0.215 RESID 157 (V): CB 34.310 34.310 32.987 1.323 RESID 157 (V): H 8.640 8.640 8.743 -0.103 RESID 158 (T): N 122.050 122.050 123.340 -1.290 RESID 158 (T): HA 4.910 4.910 4.841 0.069 RESID 158 (T): CA 62.610 62.610 62.866 -0.256 RESID 158 (T): CB 68.790 68.790 68.383 0.407 RESID 158 (T): H 8.940 8.940 8.536 0.404 RESID 159 (I): N 126.810 126.810 121.070 5.740 RESID 159 (I): HA 4.400 4.400 4.618 -0.218 RESID 159 (I): CA 60.610 60.610 59.917 0.693 RESID 159 (I): CB 40.440 40.440 41.117 -0.677 RESID 159 (I): H 8.650 8.650 8.365 0.285 RESID 160 (F): N 124.300 124.300 120.559 3.741 RESID 160 (F): HA 4.510 4.510 4.297 0.213 RESID 160 (F): CA 57.650 57.650 57.761 -0.111 RESID 160 (F): CB 37.160 37.160 36.358 0.802 RESID 160 (F): H 8.820 8.820 9.140 -0.320 RESID 161 (G): N 103.930 103.930 103.774 0.156 RESID 161 (G): CA 45.840 45.840 45.586 0.254 RESID 161 (G): H 8.770 8.770 8.820 -0.050 RESID 162 (R): N 120.370 120.370 118.388 1.982 RESID 162 (R): HA 4.800 4.800 4.625 0.175 RESID 162 (R): CA 54.440 54.440 54.064 0.376 RESID 162 (R): CB 33.230 33.230 34.006 -0.776 RESID 162 (R): H 8.130 8.130 7.981 0.149 RESID 163 (E): N 124.060 124.060 121.620 2.440 RESID 163 (E): HA 4.630 4.630 5.069 -0.439 RESID 163 (E): CA 57.060 57.060 55.764 1.296 RESID 163 (E): CB 30.500 30.500 31.622 -1.122 RESID 163 (E): H 8.570 8.570 8.691 -0.121 RESID 164 (T): N 124.450 124.450 118.959 5.491 RESID 164 (T): HA 4.760 4.760 4.650 0.110 RESID 164 (T): CA 59.940 59.940 59.250 0.690 RESID 164 (T): CB 72.470 72.470 70.422 2.048 RESID 164 (T): H 9.240 9.240 8.491 0.749 RESID 165 (P): HA 4.990 4.990 4.663 0.327 RESID 165 (P): CA 61.870 61.870 62.573 -0.703 RESID 165 (P): CB 32.190 32.190 31.999 0.191 RESID 166 (V): N 123.880 123.880 117.323 6.557 RESID 166 (V): HA 3.980 3.980 4.542 -0.562 RESID 166 (V): CA 61.220 61.220 59.365 1.855 RESID 166 (V): CB 34.640 34.640 34.995 -0.355 RESID 166 (V): H 9.080 9.080 8.808 0.272 RESID 167 (V): N 126.090 126.090 118.420 7.670 RESID 167 (V): HA 4.800 4.800 4.367 0.433 RESID 167 (V): CA 62.160 62.160 60.577 1.583 RESID 167 (V): CB 31.990 31.990 31.742 0.248 RESID 167 (V): H 8.090 8.090 7.998 0.092 RESID 168 (L): N 129.390 129.390 124.000 5.390 RESID 168 (L): HA 4.820 4.820 4.825 -0.005 RESID 168 (L): CA 53.320 53.320 52.514 0.806 RESID 168 (L): CB 45.750 45.750 44.944 0.805 RESID 168 (L): H 8.910 8.910 7.757 1.153 RESID 169 (H): N 122.080 122.080 119.315 2.765 RESID 169 (H): HA 4.960 4.960 4.646 0.314 RESID 169 (H): CA 57.680 57.680 56.546 1.134 RESID 169 (H): CB 32.810 32.810 30.086 2.724 RESID 169 (H): H 9.530 9.530 8.621 0.909 RESID 170 (V): N 120.580 120.580 126.153 -5.573 RESID 170 (V): HA 3.640 3.640 3.847 -0.207 RESID 170 (V): CA 65.250 65.250 65.532 -0.282 RESID 170 (V): CB 31.630 31.630 31.611 0.019 RESID 170 (V): H 7.340 7.340 8.268 -0.928 RESID 171 (S): N 115.320 115.320 112.193 3.127 RESID 171 (S): HA 4.460 4.460 4.290 0.170 RESID 171 (S): CA 60.240 60.240 60.161 0.079 RESID 171 (S): CB 64.180 64.180 62.732 1.448 RESID 171 (S): H 8.680 8.680 8.637 0.043 RESID 172 (E): N 119.030 119.030 120.035 -1.005 RESID 172 (E): HA 4.300 4.300 4.472 -0.172 RESID 172 (E): CA 57.180 57.180 56.909 0.271 RESID 172 (E): CB 31.500 31.500 31.000 0.500 RESID 172 (E): H 8.290 8.290 8.484 -0.194 RESID 173 (V): N 108.830 108.830 112.191 -3.361 RESID 173 (V): HA 5.510 5.510 4.810 0.700 RESID 173 (V): CA 58.440 58.440 59.289 -0.849 RESID 173 (V): CB 36.250 36.250 35.868 0.382 RESID 173 (V): H 7.240 7.240 7.426 -0.186 RESID 174 (E): N 118.050 118.050 119.304 -1.254 RESID 174 (E): HA 4.810 4.810 4.845 -0.035 RESID 174 (E): CA 54.810 54.810 54.000 0.810 RESID 174 (E): CB 34.430 34.430 34.007 0.423 RESID 174 (E): H 8.900 8.900 8.780 0.120 RESID 175 (K): N 124.160 124.160 123.572 0.588 RESID 175 (K): HA 4.460 4.460 3.999 0.461 RESID 175 (K): CA 58.020 58.020 55.527 2.493 RESID 175 (K): CB 33.560 33.560 31.378 2.182 RESID 175 (K): H 8.960 8.960 8.603 0.357 RESID 176 (I): N 124.620 124.620 116.180 8.440 RESID 176 (I): HA 4.220 4.220 3.769 0.451 RESID 176 (I): CA 61.780 61.780 62.559 -0.779 RESID 176 (I): CB 39.030 39.030 38.066 0.964 RESID 176 (I): H 8.140 8.140 7.829 0.311 N HA C CA CB H RESID 5 (K): ----- -0.515 ----- 1.573 -0.584 ----- RESID 6 (K): 2.460 -0.007 ----- -0.021 -0.181 0.120 RESID 7 (W): 1.299 0.097 ----- 0.766 0.392 0.046 RESID 8 (Y): -0.984 -0.403 ----- 1.146 -0.185 0.324 RESID 9 (I): -0.115 -0.646 ----- 1.101 -0.476 0.486 RESID 10 (V): 1.102 -0.828 ----- 0.325 -1.378 0.457 RESID 11 (L): -2.323 -0.243 ----- -0.270 1.966 -0.756 RESID 12 (T): 4.199 -0.002 ----- -0.562 -0.908 0.712 RESID 13 (M): 0.587 -0.447 ----- 1.161 -1.384 -0.448 RESID 14 (S): ----- -0.089 ----- -0.535 -0.531 ----- RESID 15 (G): 1.077 ----- ----- 0.280 ----- 0.294 RESID 16 (Y): 0.356 -0.260 ----- 0.449 -1.469 -0.175 RESID 17 (E): 1.087 -0.284 ----- 1.867 -0.052 2.084 RESID 18 (E): -1.398 -0.272 ----- 1.321 -0.281 0.195 RESID 19 (K): 0.073 0.139 ----- -0.756 -0.461 0.098 RESID 20 (V): 0.773 -0.127 ----- 0.510 -0.089 -0.270 RESID 21 (K): -0.374 -0.070 ----- 0.554 1.380 -0.638 RESID 22 (E): -2.092 0.144 ----- -0.265 0.541 0.317 RESID 23 (N): -1.269 -0.022 ----- -0.665 0.346 0.273 RESID 24 (I): 0.227 0.080 ----- 0.834 0.306 0.259 RESID 25 (E): -1.819 0.063 ----- 0.589 -0.173 0.358 RESID 26 (K): 0.143 0.074 ----- 0.140 -0.012 0.972 RESID 27 (K): 1.435 0.211 ----- 0.198 0.574 0.005 RESID 28 (V): 4.881 -0.387 ----- 2.126 -0.417 0.935 RESID 29 (E): -2.786 -0.015 ----- -0.205 0.127 -0.019 RESID 30 (A): -1.280 0.123 ----- 0.187 0.310 0.130 RESID 31 (T): -1.165 -0.009 ----- 1.157 1.279 0.526 RESID 32 (G): ----- ----- ----- 0.941 ----- ----- RESID 33 (I): -2.823 0.133 ----- 2.055 1.431 -0.081 RESID 34 (K): -2.587 -0.129 ----- 0.354 0.328 -0.130 RESID 35 (N): ----- -0.209 ----- 1.119 -0.185 ----- RESID 36 (L): 0.677 -0.157 ----- 1.549 -0.226 0.135 RESID 37 (V): -1.972 0.017 ----- -0.592 2.513 0.056 RESID 38 (G): 1.852 ----- ----- 0.643 ----- -0.014 RESID 39 (R): 6.015 -0.363 ----- 1.996 0.600 0.721 RESID 40 (I): -5.301 0.582 ----- 0.067 1.772 -0.593 RESID 41 (V): -1.617 0.069 ----- 0.362 0.880 0.097 RESID 42 (I): 0.889 -0.127 ----- 0.090 -0.408 -0.172 RESID 43 (P): ----- 0.045 ----- -1.869 -0.106 ----- RESID 44 (I): 8.606 0.348 ----- -2.207 4.105 0.825 RESID 45 (R): 0.293 0.408 ----- -1.904 1.171 0.762 RESID 52 (S): ----- -0.046 ----- 0.354 -0.763 ----- RESID 53 (E): -1.622 -0.086 ----- 0.295 -1.082 -0.181 RESID 54 (K): 4.968 0.345 ----- -0.250 1.971 0.112 RESID 55 (L): 4.847 -0.139 ----- 1.125 0.982 -0.197 RESID 56 (F): 1.443 -0.210 ----- -0.700 -1.514 1.193 RESID 57 (P): ----- -0.221 ----- 1.117 -0.696 ----- RESID 58 (G): 3.855 ----- ----- -0.241 ----- 2.568 RESID 59 (Y): -3.874 0.342 ----- -2.750 -0.136 0.206 RESID 60 (V): -0.091 -0.065 ----- 1.565 -1.697 0.770 RESID 61 (F): 3.342 -0.607 ----- 1.930 -1.800 -0.389 RESID 62 (V): 0.881 0.566 ----- 0.535 1.137 0.805 RESID 63 (E): 3.994 -0.559 ----- -1.106 -0.389 0.636 RESID 64 (M): 1.081 -0.198 ----- 1.709 -0.663 1.264 RESID 65 (I): 5.856 -0.408 ----- 0.438 -1.026 0.306 RESID 66 (M): -2.138 0.410 ----- -3.343 -3.418 -0.601 RESID 67 (N): 4.944 -0.069 ----- -1.881 -0.434 -0.519 RESID 68 (D): ----- -0.163 ----- 0.881 -0.069 ----- RESID 69 (E): -0.601 -0.024 ----- 1.117 -0.331 -0.203 RESID 70 (A): 1.398 -0.017 ----- 0.520 1.767 -0.765 RESID 71 (Y): -2.898 -0.192 ----- -0.735 0.206 0.583 RESID 72 (N): -0.966 -0.194 ----- 0.979 0.125 0.180 RESID 73 (F): 4.917 -0.297 ----- 1.517 0.205 0.289 RESID 74 (V): -3.507 -0.188 ----- 0.301 0.929 -0.996 RESID 75 (R): -0.593 -0.385 ----- 0.668 -0.362 0.500 RESID 76 (S): -2.316 -0.088 ----- 0.552 -0.651 -0.351 RESID 77 (V): 2.077 -0.381 ----- 1.878 -0.670 -0.264 RESID 78 (P): ----- -0.322 ----- 1.010 -0.381 ----- RESID 79 (Y): -3.611 -0.298 ----- 1.557 -0.750 -0.310 RESID 80 (V): 1.247 -0.171 ----- 2.122 -0.653 0.294 RESID 81 (M): -0.230 -0.001 ----- 0.562 0.826 0.695 RESID 82 (G): 0.099 ----- ----- -0.475 ----- 0.013 RESID 83 (F): 0.663 0.441 ----- 0.131 0.562 0.736 RESID 84 (V): 1.610 -0.305 ----- 4.900 -0.517 0.511 RESID 85 (S): 4.764 0.480 ----- 0.724 2.624 0.251 RESID 86 (S): -1.288 0.619 ----- -2.042 0.845 -0.209 RESID 88 (G): ----- ----- ----- 0.372 ----- ----- RESID 89 (Q): -2.653 0.489 ----- -4.122 1.623 -0.655 RESID 90 (P): ----- 0.029 ----- 0.151 -0.724 ----- RESID 91 (V): 3.793 -0.633 ----- 3.244 1.442 0.119 RESID 92 (P): ----- 0.351 ----- -0.380 -0.418 ----- RESID 93 (V): 3.553 -0.136 ----- 0.342 -0.151 0.151 RESID 94 (K): 1.181 ----- ----- 0.854 -0.035 0.439 RESID 96 (R): ----- 0.095 ----- 0.139 0.259 ----- RESID 97 (E): -1.547 -0.244 ----- 0.883 -0.392 -1.168 RESID 98 (M): -5.847 0.504 ----- -4.965 -2.143 -0.576 RESID 99 (R): 0.032 0.027 ----- 0.328 0.722 -1.398 RESID 100 (P): ----- -0.183 ----- 0.405 -0.179 ----- RESID 101 (I): -5.021 -0.591 ----- -0.010 -1.958 -1.495 RESID 102 (L): -2.941 -0.017 ----- -0.781 0.289 -0.590 RESID 103 (R): -1.272 0.119 ----- 1.974 0.869 0.479 RESID 104 (L): 1.832 -0.104 ----- 0.843 0.139 0.980 RESID 105 (A): 0.237 0.282 ----- -0.367 0.997 -0.313 RESID 106 (G): -0.620 ----- ----- -0.105 ----- 0.113 RESID 107 (L): -0.205 0.232 ----- -0.407 0.907 0.141 RESID 108 (E): 0.115 -0.128 ----- 0.525 1.234 -0.705 RESID 109 (E): 1.254 ----- ----- ----- ----- -0.071 RESID 110 (Y): -5.273 0.013 ----- -0.252 0.224 0.080 RESID 111 (E): 0.147 0.275 ----- -1.920 1.449 -0.154 RESID 112 (E): 7.866 -0.179 ----- 1.319 -0.839 0.456 RESID 113 (K): 3.876 0.284 ----- -1.557 0.422 -0.143 RESID 114 (K): 5.220 0.401 ----- -0.409 3.622 -0.802 RESID 115 (K): 5.363 0.053 ----- 0.501 0.975 0.913 RESID 116 (P): ----- 0.178 ----- 0.183 1.769 ----- RESID 117 (V): -0.910 0.658 ----- -3.082 0.049 -0.047 RESID 118 (K): 0.111 0.182 ----- -1.363 0.701 0.664 RESID 119 (V): -1.348 -0.359 ----- 1.891 -0.722 0.005 RESID 120 (E): 2.587 0.031 ----- -2.290 0.106 -0.267 RESID 121 (L): 7.414 0.064 ----- 1.257 -1.355 0.881 RESID 122 (G): ----- ----- ----- -0.122 ----- ----- RESID 123 (F): -5.562 0.449 ----- -0.657 2.453 -0.474 RESID 124 (K): 0.011 0.010 ----- -0.654 1.849 0.556 RESID 125 (V): 1.040 -0.527 ----- 2.628 0.457 -0.085 RESID 126 (G): 0.549 ----- ----- -0.484 ----- -0.464 RESID 127 (D): -0.963 0.178 ----- -0.292 0.391 0.172 RESID 128 (M): 0.987 0.570 ----- -0.834 -1.110 0.234 RESID 129 (V): -4.824 0.334 ----- -0.630 0.945 -0.183 RESID 130 (K): -3.880 0.014 ----- -0.032 -0.530 0.357 RESID 131 (I): 3.050 0.329 ----- -0.153 -2.102 -0.098 RESID 132 (I): 5.998 0.185 ----- -0.221 -0.546 0.184 RESID 133 (S): -4.164 0.174 ----- -1.027 -0.194 -0.521 RESID 134 (G): -1.268 ----- ----- 0.004 ----- 0.813 RESID 135 (P): ----- -1.078 ----- 0.661 -0.549 ----- RESID 136 (F): -5.497 -0.798 ----- 1.082 -0.604 0.704 RESID 137 (E): -0.702 -0.670 ----- 0.028 0.512 -0.430 RESID 138 (D): -1.070 -1.345 ----- 2.354 0.000 0.847 RESID 139 (F): 0.145 -0.213 ----- 2.732 -1.748 0.706 RESID 140 (A): -7.248 0.981 ----- -1.283 1.754 -0.541 RESID 141 (G): -3.481 ----- ----- 1.266 ----- -0.222 RESID 142 (V): 1.259 0.070 ----- 1.115 1.134 -0.229 RESID 143 (I): -1.262 -0.287 ----- 1.008 1.165 0.154 RESID 144 (K): -0.247 0.198 ----- -1.440 -0.350 0.749 RESID 145 (E): -1.894 -0.056 ----- -0.223 0.772 -0.030 RESID 146 (I): -0.973 -0.061 ----- 1.174 1.397 0.001 RESID 147 (D): -2.488 0.095 ----- -0.538 -1.682 0.123 RESID 148 (P): ----- -0.198 ----- 1.526 -0.159 ----- RESID 149 (E): 1.707 0.181 ----- 1.338 0.428 -0.740 RESID 150 (R): -1.948 -0.258 ----- 0.597 -0.659 -0.332 RESID 151 (Q): -1.121 -0.368 ----- 0.563 -0.205 -0.319 RESID 152 (E): -5.325 0.182 ----- -0.633 0.941 -0.313 RESID 153 (L): -4.754 -0.005 ----- -1.612 0.238 1.076 RESID 154 (K): -4.353 0.073 ----- -0.766 0.555 -0.249 RESID 155 (V): 5.220 -0.407 ----- 0.890 -0.576 1.199 RESID 156 (N): 2.358 0.239 ----- -0.050 -0.365 -0.184 RESID 157 (V): -2.567 0.315 ----- -0.215 1.323 -0.103 RESID 158 (T): -1.290 0.069 ----- -0.256 0.407 0.404 RESID 159 (I): 5.740 -0.218 ----- 0.693 -0.677 0.285 RESID 160 (F): 3.741 0.213 ----- -0.111 0.802 -0.320 RESID 161 (G): 0.156 ----- ----- 0.254 ----- -0.050 RESID 162 (R): 1.982 0.175 ----- 0.376 -0.776 0.149 RESID 163 (E): 2.440 -0.439 ----- 1.296 -1.122 -0.121 RESID 164 (T): 5.491 0.110 ----- 0.690 2.048 0.749 RESID 165 (P): ----- 0.327 ----- -0.703 0.191 ----- RESID 166 (V): 6.557 -0.562 ----- 1.855 -0.355 0.272 RESID 167 (V): 7.670 0.433 ----- 1.583 0.248 0.092 RESID 168 (L): 5.390 -0.005 ----- 0.806 0.805 1.153 RESID 169 (H): 2.765 0.314 ----- 1.134 2.724 0.909 RESID 170 (V): -5.573 -0.207 ----- -0.282 0.019 -0.928 RESID 171 (S): 3.127 0.170 ----- 0.079 1.448 0.043 RESID 172 (E): -1.005 -0.172 ----- 0.271 0.500 -0.194 RESID 173 (V): -3.361 0.700 ----- -0.849 0.382 -0.186 RESID 174 (E): -1.254 -0.035 ----- 0.810 0.423 0.120 RESID 175 (K): 0.588 0.461 ----- 2.493 2.182 0.357 RESID 176 (I): 8.440 0.451 ----- -0.779 0.964 0.311 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 145 Average Difference: -0.356 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 174 Average Difference: 0.006 +/- 0.376 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: 1.323 ppm Count: 164 Average Difference: -0.237 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 152 Average Difference: -0.191 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 145 Average Difference: -0.119 +/- 0.591 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.122 0.178 RESID 2 (A): CA 52.580 52.580 53.970 -1.390 RESID 2 (A): CB 19.520 19.520 18.346 1.174 RESID 5 (K): HA 4.020 4.020 4.787 -0.767 RESID 5 (K): CA 57.010 57.010 55.146 1.864 RESID 5 (K): CB 34.070 34.070 34.902 -0.832 RESID 6 (K): N 121.780 121.780 121.113 0.667 RESID 6 (K): HA 4.610 4.610 4.612 -0.002 RESID 6 (K): CA 54.380 54.380 54.440 -0.060 RESID 6 (K): CB 36.280 36.280 36.172 0.108 RESID 6 (K): H 8.200 8.200 8.114 0.086 RESID 7 (W): N 119.830 119.830 118.796 1.034 RESID 7 (W): HA 5.050 5.050 5.018 0.032 RESID 7 (W): CA 57.360 57.360 56.678 0.682 RESID 7 (W): CB 31.110 31.110 30.675 0.435 RESID 7 (W): H 8.560 8.560 8.588 -0.028 RESID 8 (Y): N 119.950 119.950 121.046 -1.096 RESID 8 (Y): HA 4.730 4.730 4.937 -0.207 RESID 8 (Y): CA 57.200 57.200 56.240 0.960 RESID 8 (Y): CB 42.050 42.050 42.017 0.032 RESID 8 (Y): H 9.240 9.240 9.383 -0.143 RESID 9 (I): N 119.610 119.610 120.456 -0.846 RESID 9 (I): HA 4.100 4.100 4.831 -0.731 RESID 9 (I): CA 61.320 61.320 60.397 0.923 RESID 9 (I): CB 38.620 38.620 39.136 -0.516 RESID 9 (I): H 9.270 9.270 8.893 0.377 RESID 10 (V): N 128.380 128.380 127.307 1.073 RESID 10 (V): HA 3.800 3.800 4.574 -0.774 RESID 10 (V): CA 61.420 61.420 60.624 0.796 RESID 10 (V): CB 32.900 32.900 34.383 -1.484 RESID 10 (V): H 9.000 9.000 8.510 0.490 RESID 11 (L): N 125.330 125.330 128.276 -2.946 RESID 11 (L): HA 5.080 5.080 5.237 -0.157 RESID 11 (L): CA 53.040 53.040 53.762 -0.722 RESID 11 (L): CB 44.240 44.240 42.317 1.923 RESID 11 (L): H 8.190 8.190 8.831 -0.641 RESID 12 (T): N 116.620 116.620 112.945 3.675 RESID 12 (T): HA 4.750 4.750 4.625 0.125 RESID 12 (T): CA 59.740 59.740 60.719 -0.979 RESID 12 (T): CB 70.740 70.740 70.640 0.100 RESID 12 (T): H 9.150 9.150 8.412 0.738 RESID 13 (M): N 120.640 120.640 120.867 -0.227 RESID 13 (M): HA 4.380 4.380 4.847 -0.467 RESID 13 (M): CA 55.650 55.650 54.608 1.042 RESID 13 (M): CB 33.480 33.480 34.938 -1.458 RESID 13 (M): H 8.280 8.280 8.867 -0.587 RESID 14 (S): HA 4.240 4.240 4.175 0.065 RESID 14 (S): CA 60.050 60.050 60.088 -0.038 RESID 14 (S): CB 62.840 62.840 63.206 -0.366 RESID 15 (G): N 116.580 116.580 111.802 4.778 RESID 15 (G): CA 45.310 45.310 45.218 0.092 RESID 15 (G): H 9.150 9.150 8.783 0.367 RESID 16 (Y): N 119.700 119.700 120.050 -0.350 RESID 16 (Y): HA 4.450 4.450 4.590 -0.140 RESID 16 (Y): CA 58.600 58.600 58.024 0.576 RESID 16 (Y): CB 38.030 38.030 38.582 -0.552 RESID 16 (Y): H 8.000 8.000 8.443 -0.443 RESID 17 (E): N 123.180 123.180 122.441 0.739 RESID 17 (E): HA 3.600 3.600 3.889 -0.289 RESID 17 (E): CA 62.540 62.540 60.660 1.880 RESID 17 (E): CB 28.630 28.630 28.647 -0.017 RESID 17 (E): H 10.430 10.430 8.614 1.816 RESID 18 (E): N 116.360 116.360 117.757 -1.397 RESID 18 (E): HA 3.810 3.810 4.002 -0.192 RESID 18 (E): CA 60.820 60.820 59.496 1.324 RESID 18 (E): CB 28.410 28.410 29.105 -0.695 RESID 18 (E): H 9.090 9.090 8.845 0.245 RESID 19 (K): N 119.760 119.760 118.749 1.011 RESID 19 (K): HA 4.170 4.170 4.000 0.170 RESID 19 (K): CA 58.390 58.390 59.212 -0.822 RESID 19 (K): CB 31.870 31.870 32.216 -0.346 RESID 19 (K): H 7.460 7.460 7.802 -0.342 RESID 20 (V): N 121.290 121.290 120.449 0.841 RESID 20 (V): HA 3.680 3.680 3.835 -0.155 RESID 20 (V): CA 68.080 68.080 66.792 1.288 RESID 20 (V): CB 31.380 31.380 30.992 0.388 RESID 20 (V): H 8.310 8.310 8.526 -0.216 RESID 21 (K): N 119.620 119.620 120.199 -0.579 RESID 21 (K): HA 3.860 3.860 3.906 -0.046 RESID 21 (K): CA 60.830 60.830 60.289 0.541 RESID 21 (K): CB 33.590 33.590 32.279 1.311 RESID 21 (K): H 7.860 7.860 8.460 -0.600 RESID 22 (E): N 116.940 116.940 118.461 -1.521 RESID 22 (E): HA 4.200 4.200 4.050 0.150 RESID 22 (E): CA 59.100 59.100 59.353 -0.253 RESID 22 (E): CB 30.000 30.000 29.536 0.464 RESID 22 (E): H 8.160 8.160 7.796 0.364 RESID 23 (N): N 117.540 117.540 119.381 -1.841 RESID 23 (N): HA 4.530 4.530 4.498 0.032 RESID 23 (N): CA 56.150 56.150 56.826 -0.676 RESID 23 (N): CB 39.050 39.050 38.597 0.453 RESID 23 (N): H 8.540 8.540 8.399 0.141 RESID 24 (I): N 121.520 121.520 121.008 0.512 RESID 24 (I): HA 3.660 3.660 3.477 0.183 RESID 24 (I): CA 67.060 67.060 66.236 0.824 RESID 24 (I): CB 38.130 38.130 37.700 0.430 RESID 24 (I): H 8.800 8.800 8.595 0.205 RESID 25 (E): N 118.660 118.660 120.323 -1.663 RESID 25 (E): HA 3.890 3.890 3.830 0.060 RESID 25 (E): CA 60.510 60.510 59.896 0.614 RESID 25 (E): CB 29.360 29.360 29.548 -0.188 RESID 25 (E): H 8.290 8.290 7.886 0.404 RESID 26 (K): N 118.220 118.220 118.439 -0.219 RESID 26 (K): HA 4.200 4.200 4.093 0.107 RESID 26 (K): CA 59.100 59.100 59.075 0.025 RESID 26 (K): CB 32.570 32.570 32.568 0.002 RESID 26 (K): H 8.650 8.650 7.743 0.907 RESID 27 (K): N 121.810 121.810 120.878 0.932 RESID 27 (K): HA 4.260 4.260 4.061 0.199 RESID 27 (K): CA 59.520 59.520 59.718 -0.197 RESID 27 (K): CB 32.950 32.950 32.461 0.489 RESID 27 (K): H 8.000 8.000 8.405 -0.405 RESID 28 (V): N 122.370 122.370 115.056 7.314 RESID 28 (V): HA 3.660 3.660 4.487 -0.827 RESID 28 (V): CA 67.060 67.060 64.199 2.861 RESID 28 (V): CB 31.940 31.940 31.575 0.365 RESID 28 (V): H 8.710 8.710 7.970 0.740 RESID 29 (E): N 118.960 118.960 121.991 -3.031 RESID 29 (E): HA 4.050 4.050 4.050 0.000 RESID 29 (E): CA 59.150 59.150 59.354 -0.204 RESID 29 (E): CB 29.850 29.850 29.741 0.109 RESID 29 (E): H 7.640 7.640 7.838 -0.198 RESID 30 (A): N 119.820 119.820 121.205 -1.385 RESID 30 (A): HA 4.260 4.260 4.151 0.109 RESID 30 (A): CA 54.570 54.570 54.817 -0.247 RESID 30 (A): CB 19.290 19.290 18.881 0.409 RESID 30 (A): H 8.250 8.250 8.256 -0.006 RESID 31 (T): N 106.190 106.190 108.979 -2.789 RESID 31 (T): HA 4.400 4.400 4.283 0.117 RESID 31 (T): CA 62.780 62.780 62.215 0.565 RESID 31 (T): CB 71.500 71.500 69.865 1.635 RESID 31 (T): H 7.970 7.970 7.714 0.256 RESID 32 (G): CA 46.330 46.330 45.363 0.967 RESID 33 (I): N 119.090 119.090 121.297 -2.207 RESID 33 (I): HA 4.230 4.230 4.050 0.180 RESID 33 (I): CA 61.220 61.220 60.970 0.250 RESID 33 (I): CB 37.120 37.120 36.744 0.376 RESID 33 (I): H 7.490 7.490 7.857 -0.367 RESID 34 (K): N 123.550 123.550 125.822 -2.272 RESID 34 (K): HA 4.270 4.270 4.439 -0.169 RESID 34 (K): CA 57.300 57.300 57.452 -0.152 RESID 34 (K): CB 33.170 33.170 33.168 0.002 RESID 34 (K): H 7.880 7.880 7.997 -0.117 RESID 35 (N): HA 4.540 4.540 4.567 -0.027 RESID 35 (N): CA 54.190 54.190 54.815 -0.625 RESID 35 (N): CB 37.990 37.990 38.635 -0.645 RESID 36 (L): N 117.980 117.980 117.505 0.475 RESID 36 (L): HA 4.370 4.370 4.374 -0.004 RESID 36 (L): CA 56.410 56.410 56.078 0.332 RESID 36 (L): CB 43.880 43.880 43.158 0.722 RESID 36 (L): H 7.640 7.640 7.612 0.028 RESID 37 (V): N 116.140 116.140 116.891 -0.751 RESID 37 (V): HA 4.310 4.310 4.145 0.165 RESID 37 (V): CA 61.400 61.400 60.980 0.420 RESID 37 (V): CB 34.360 34.360 33.327 1.034 RESID 37 (V): H 7.430 7.430 7.323 0.107 RESID 38 (G): N 116.760 116.760 115.788 0.972 RESID 38 (G): CA 44.770 44.770 44.183 0.587 RESID 38 (G): H 9.100 9.100 8.784 0.316 RESID 39 (R): N 126.690 126.690 120.983 5.707 RESID 39 (R): HA 4.220 4.220 4.699 -0.479 RESID 39 (R): CA 57.320 57.320 55.007 2.313 RESID 39 (R): CB 32.400 32.400 32.027 0.373 RESID 39 (R): H 8.600 8.600 7.960 0.640 RESID 40 (I): N 117.670 117.670 119.327 -1.657 RESID 40 (I): HA 5.310 5.310 4.991 0.319 RESID 40 (I): CA 60.750 60.750 59.748 1.002 RESID 40 (I): CB 41.290 41.290 40.476 0.814 RESID 40 (I): H 7.920 7.920 8.545 -0.625 RESID 41 (V): N 125.420 125.420 117.631 7.789 RESID 41 (V): HA 4.640 4.640 4.776 -0.136 RESID 41 (V): CA 61.130 61.130 59.632 1.498 RESID 41 (V): CB 36.670 36.670 35.937 0.733 RESID 41 (V): H 9.720 9.720 9.402 0.318 RESID 42 (I): N 125.680 125.680 118.950 6.730 RESID 42 (I): HA 4.820 4.820 4.843 -0.023 RESID 42 (I): CA 58.340 58.340 58.168 0.172 RESID 42 (I): CB 40.300 40.300 41.121 -0.821 RESID 42 (I): H 8.610 8.610 8.433 0.177 RESID 43 (P): HA 4.600 4.600 4.582 0.018 RESID 43 (P): CA 63.130 63.130 65.014 -1.884 RESID 43 (P): CB 31.770 31.770 32.202 -0.432 RESID 44 (I): N 123.410 123.410 118.894 4.516 RESID 44 (I): HA 4.750 4.750 4.020 0.730 RESID 44 (I): CA 59.740 59.740 63.728 -3.988 RESID 44 (I): CB 41.360 41.360 37.789 3.571 RESID 44 (I): H 8.530 8.530 7.875 0.655 RESID 45 (R): N 122.390 122.390 122.919 -0.529 RESID 45 (R): HA 4.380 4.380 4.042 0.338 RESID 45 (R): CA 56.360 56.360 58.020 -1.659 RESID 45 (R): CB 31.700 31.700 30.717 0.983 RESID 45 (R): H 8.440 8.440 7.557 0.883 RESID 52 (S): HA 4.510 4.510 4.419 0.091 RESID 52 (S): CA 58.340 58.340 58.996 -0.656 RESID 52 (S): CB 64.070 64.070 63.751 0.319 RESID 53 (E): N 122.640 122.640 123.136 -0.496 RESID 53 (E): HA 4.430 4.430 4.413 0.017 RESID 53 (E): CA 55.810 55.810 55.564 0.246 RESID 53 (E): CB 31.680 31.680 33.409 -1.729 RESID 53 (E): H 8.200 8.200 8.243 -0.043 RESID 54 (K): N 123.670 123.670 118.540 5.130 RESID 54 (K): HA 4.390 4.390 4.094 0.296 RESID 54 (K): CA 56.710 56.710 57.033 -0.323 RESID 54 (K): CB 32.040 32.040 29.951 2.089 RESID 54 (K): H 8.480 8.480 8.573 -0.093 RESID 55 (L): N 124.190 124.190 118.444 5.746 RESID 55 (L): HA 3.850 3.850 3.999 -0.149 RESID 55 (L): CA 57.230 57.230 56.001 1.229 RESID 55 (L): CB 43.730 43.730 42.877 0.854 RESID 55 (L): H 7.450 7.450 7.519 -0.069 RESID 56 (F): N 115.250 115.250 113.083 2.167 RESID 56 (F): HA 4.760 4.760 4.949 -0.189 RESID 56 (F): CA 53.950 53.950 54.884 -0.934 RESID 56 (F): CB 39.520 39.520 41.166 -1.646 RESID 56 (F): H 8.940 8.940 7.721 1.219 RESID 57 (P): HA 4.230 4.230 4.548 -0.318 RESID 57 (P): CA 64.460 64.460 63.305 1.155 RESID 57 (P): CB 31.570 31.570 32.318 -0.748 RESID 58 (G): N 114.370 114.370 110.348 4.022 RESID 58 (G): CA 45.470 45.470 45.664 -0.195 RESID 58 (G): H 10.660 10.660 8.787 1.873 RESID 59 (Y): N 118.230 118.230 121.593 -3.363 RESID 59 (Y): HA 5.220 5.220 4.732 0.488 RESID 59 (Y): CA 54.540 54.540 57.910 -3.370 RESID 59 (Y): CB 39.190 39.190 39.696 -0.506 RESID 59 (Y): H 7.760 7.760 7.616 0.144 RESID 60 (V): N 120.900 120.900 120.436 0.464 RESID 60 (V): HA 4.180 4.180 4.148 0.032 RESID 60 (V): CA 62.380 62.380 60.483 1.897 RESID 60 (V): CB 34.570 34.570 36.301 -1.731 RESID 60 (V): H 8.790 8.790 8.102 0.688 RESID 61 (F): N 127.100 127.100 123.463 3.637 RESID 61 (F): HA 5.090 5.090 5.701 -0.611 RESID 61 (F): CA 58.240 58.240 56.246 1.994 RESID 61 (F): CB 39.400 39.400 41.010 -1.610 RESID 61 (F): H 8.490 8.490 8.574 -0.084 RESID 62 (V): N 123.500 123.500 117.929 5.571 RESID 62 (V): HA 4.950 4.950 4.676 0.274 RESID 62 (V): CA 61.300 61.300 59.910 1.390 RESID 62 (V): CB 35.450 35.450 35.182 0.268 RESID 62 (V): H 9.430 9.430 9.096 0.334 RESID 63 (E): N 132.530 132.530 128.207 4.323 RESID 63 (E): HA 4.390 4.390 5.174 -0.784 RESID 63 (E): CA 53.970 53.970 54.431 -0.461 RESID 63 (E): CB 29.750 29.750 30.681 -0.931 RESID 63 (E): H 8.410 8.410 7.894 0.516 RESID 64 (M): N 121.990 121.990 121.982 0.008 RESID 64 (M): HA 5.200 5.200 4.916 0.284 RESID 64 (M): CA 55.670 55.670 54.423 1.246 RESID 64 (M): CB 36.650 36.650 37.849 -1.199 RESID 64 (M): H 9.690 9.690 8.527 1.163 RESID 65 (I): N 121.320 121.320 117.001 4.319 RESID 65 (I): HA 4.200 4.200 4.634 -0.434 RESID 65 (I): CA 60.660 60.660 60.423 0.237 RESID 65 (I): CB 38.520 38.520 39.307 -0.787 RESID 65 (I): H 8.040 8.040 8.401 -0.361 RESID 66 (M): N 123.000 123.000 126.660 -3.660 RESID 66 (M): HA 4.800 4.800 4.365 0.435 RESID 66 (M): CA 52.940 52.940 56.447 -3.507 RESID 66 (M): CB 29.770 29.770 33.273 -3.503 RESID 66 (M): H 7.980 7.980 8.623 -0.643 RESID 67 (N): N 123.240 123.240 120.873 2.367 RESID 67 (N): HA 4.590 4.590 4.766 -0.176 RESID 67 (N): CA 51.180 51.180 52.943 -1.763 RESID 67 (N): CB 38.750 38.750 40.365 -1.615 RESID 67 (N): H 7.450 7.450 8.017 -0.567 RESID 68 (D): HA 4.320 4.320 4.552 -0.232 RESID 68 (D): CA 58.170 58.170 57.364 0.806 RESID 68 (D): CB 40.670 40.670 40.721 -0.051 RESID 69 (E): N 119.550 119.550 119.762 -0.212 RESID 69 (E): HA 4.050 4.050 4.253 -0.203 RESID 69 (E): CA 59.840 59.840 58.322 1.518 RESID 69 (E): CB 29.210 29.210 29.531 -0.321 RESID 69 (E): H 8.100 8.100 8.708 -0.608 RESID 70 (A): N 123.570 123.570 122.883 0.687 RESID 70 (A): HA 3.960 3.960 4.329 -0.369 RESID 70 (A): CA 55.460 55.460 54.822 0.638 RESID 70 (A): CB 20.210 20.210 17.965 2.245 RESID 70 (A): H 8.670 8.670 7.953 0.717 RESID 71 (Y): N 117.620 117.620 120.422 -2.802 RESID 71 (Y): HA 3.860 3.860 4.055 -0.195 RESID 71 (Y): CA 61.760 61.760 62.032 -0.272 RESID 71 (Y): CB 38.710 38.710 38.539 0.171 RESID 71 (Y): H 8.520 8.520 8.315 0.205 RESID 72 (N): N 116.000 116.000 117.365 -1.365 RESID 72 (N): HA 4.240 4.240 4.321 -0.081 RESID 72 (N): CA 56.370 56.370 55.400 0.970 RESID 72 (N): CB 38.560 38.560 38.239 0.321 RESID 72 (N): H 8.200 8.200 7.940 0.260 RESID 73 (F): N 121.670 121.670 118.011 3.659 RESID 73 (F): HA 4.100 4.100 4.433 -0.333 RESID 73 (F): CA 61.320 61.320 60.066 1.254 RESID 73 (F): CB 39.470 39.470 39.536 -0.066 RESID 73 (F): H 8.200 8.200 7.700 0.500 RESID 74 (V): N 117.970 117.970 118.731 -0.761 RESID 74 (V): HA 3.530 3.530 3.670 -0.140 RESID 74 (V): CA 66.510 66.510 64.912 1.598 RESID 74 (V): CB 32.350 32.350 32.204 0.146 RESID 74 (V): H 7.980 7.980 8.508 -0.528 RESID 75 (R): N 115.600 115.600 119.476 -3.876 RESID 75 (R): HA 3.780 3.780 3.981 -0.201 RESID 75 (R): CA 57.780 57.780 57.456 0.324 RESID 75 (R): CB 29.070 29.070 29.504 -0.434 RESID 75 (R): H 8.360 8.360 7.983 0.377 RESID 76 (S): N 109.450 109.450 110.869 -1.419 RESID 76 (S): HA 4.290 4.290 4.366 -0.076 RESID 76 (S): CA 58.560 58.560 58.333 0.227 RESID 76 (S): CB 63.860 63.860 63.119 0.741 RESID 76 (S): H 7.160 7.160 7.444 -0.284 RESID 77 (V): N 127.930 127.930 124.483 3.447 RESID 77 (V): HA 3.980 3.980 4.281 -0.301 RESID 77 (V): CA 61.160 61.160 59.661 1.499 RESID 77 (V): CB 32.100 32.100 33.388 -1.288 RESID 77 (V): H 7.350 7.350 7.712 -0.362 RESID 78 (P): HA 3.940 3.940 4.222 -0.282 RESID 78 (P): CA 64.500 64.500 63.458 1.042 RESID 78 (P): CB 31.420 31.420 31.790 -0.370 RESID 79 (Y): N 110.660 110.660 114.476 -3.816 RESID 79 (Y): HA 3.810 3.810 4.090 -0.280 RESID 79 (Y): CA 60.350 60.350 58.486 1.864 RESID 79 (Y): CB 35.570 35.570 36.670 -1.100 RESID 79 (Y): H 7.820 7.820 8.146 -0.326 RESID 80 (V): N 121.530 121.530 120.896 0.634 RESID 80 (V): HA 3.800 3.800 4.391 -0.591 RESID 80 (V): CA 64.720 64.720 61.050 3.670 RESID 80 (V): CB 31.480 31.480 32.469 -0.989 RESID 80 (V): H 7.700 7.700 7.314 0.386 RESID 81 (M): N 126.560 126.560 126.553 0.007 RESID 81 (M): HA 4.550 4.550 4.449 0.101 RESID 81 (M): CA 55.450 55.450 54.752 0.698 RESID 81 (M): CB 33.710 33.710 32.574 1.136 RESID 81 (M): H 9.140 9.140 8.215 0.925 RESID 82 (G): N 104.840 104.840 103.859 0.981 RESID 82 (G): CA 44.300 44.300 44.496 -0.196 RESID 82 (G): H 7.170 7.170 7.155 0.015 RESID 83 (F): N 117.510 117.510 118.051 -0.541 RESID 83 (F): HA 5.530 5.530 5.024 0.506 RESID 83 (F): CA 56.240 56.240 55.981 0.259 RESID 83 (F): CB 43.050 43.050 42.534 0.516 RESID 83 (F): H 8.540 8.540 8.031 0.509 RESID 84 (V): N 124.460 124.460 123.162 1.298 RESID 84 (V): HA 3.990 3.990 4.083 -0.093 RESID 84 (V): CA 66.380 66.380 62.883 3.497 RESID 84 (V): CB 31.200 31.200 32.204 -1.004 RESID 84 (V): H 8.670 8.670 8.171 0.499 RESID 85 (S): N 125.090 125.090 122.084 3.006 RESID 85 (S): HA 5.290 5.290 4.741 0.549 RESID 85 (S): CA 58.750 58.750 57.587 1.163 RESID 85 (S): CB 67.990 67.990 65.214 2.776 RESID 85 (S): H 8.610 8.610 8.176 0.434 RESID 86 (S): N 115.890 115.890 117.677 -1.787 RESID 86 (S): HA 5.290 5.290 4.631 0.659 RESID 86 (S): CA 57.760 57.760 59.211 -1.451 RESID 86 (S): CB 64.280 64.280 63.611 0.668 RESID 86 (S): H 8.580 8.580 8.816 -0.236 RESID 88 (G): CA 44.930 44.930 44.341 0.589 RESID 89 (Q): N 118.410 118.410 120.726 -2.316 RESID 89 (Q): HA 4.860 4.860 4.207 0.653 RESID 89 (Q): CA 52.360 52.360 56.312 -3.952 RESID 89 (Q): CB 30.650 30.650 28.760 1.890 RESID 89 (Q): H 7.470 7.470 8.064 -0.594 RESID 90 (P): HA 4.520 4.520 4.569 -0.049 RESID 90 (P): CA 62.940 62.940 62.632 0.308 RESID 90 (P): CB 31.710 31.710 32.586 -0.875 RESID 91 (V): N 120.070 120.070 115.692 4.378 RESID 91 (V): HA 4.200 4.200 4.622 -0.422 RESID 91 (V): CA 62.090 62.090 58.045 4.045 RESID 91 (V): CB 33.740 33.740 30.816 2.924 RESID 91 (V): H 8.110 8.110 7.917 0.193 RESID 92 (P): HA 4.420 4.420 4.278 0.142 RESID 92 (P): CA 61.770 61.770 62.149 -0.379 RESID 92 (P): CB 31.850 31.850 32.333 -0.483 RESID 93 (V): N 123.550 123.550 122.649 0.901 RESID 93 (V): HA 3.930 3.930 4.043 -0.113 RESID 93 (V): CA 62.560 62.560 62.322 0.238 RESID 93 (V): CB 32.400 32.400 32.160 0.241 RESID 93 (V): H 8.790 8.790 8.694 0.096 RESID 94 (K): N 127.710 127.710 127.818 -0.108 RESID 94 (K): CA 57.100 57.100 56.554 0.546 RESID 94 (K): CB 33.260 33.260 32.988 0.272 RESID 94 (K): H 8.970 8.970 8.484 0.486 RESID 96 (R): HA 4.090 4.090 3.956 0.134 RESID 96 (R): CA 58.850 58.850 58.539 0.311 RESID 96 (R): CB 30.120 30.120 30.058 0.062 RESID 97 (E): N 115.180 115.180 116.093 -0.913 RESID 97 (E): HA 4.160 4.160 4.346 -0.186 RESID 97 (E): CA 58.800 58.800 57.934 0.865 RESID 97 (E): CB 30.040 30.040 30.278 -0.238 RESID 97 (E): H 7.040 7.040 8.324 -1.284 RESID 98 (M): N 112.910 112.910 118.431 -5.521 RESID 98 (M): HA 4.650 4.650 4.224 0.426 RESID 98 (M): CA 53.180 53.180 55.954 -2.774 RESID 98 (M): CB 30.440 30.440 31.993 -1.553 RESID 98 (M): H 7.410 7.410 7.836 -0.426 RESID 99 (R): N 120.580 120.580 121.600 -1.020 RESID 99 (R): HA 3.930 3.930 3.883 0.047 RESID 99 (R): CA 62.380 62.380 62.184 0.196 RESID 99 (R): CB 28.580 28.580 27.775 0.805 RESID 99 (R): H 7.330 7.330 8.880 -1.550 RESID 100 (P): HA 3.870 3.870 4.311 -0.441 RESID 100 (P): CA 65.550 65.550 65.431 0.119 RESID 100 (P): CB 30.480 30.480 31.631 -1.151 RESID 101 (I): N 114.020 114.020 118.613 -4.593 RESID 101 (I): HA 3.250 3.250 3.871 -0.621 RESID 101 (I): CA 62.640 62.640 61.974 0.666 RESID 101 (I): CB 34.990 34.990 36.719 -1.729 RESID 101 (I): H 6.300 6.300 7.897 -1.597 RESID 102 (L): N 117.890 117.890 120.564 -2.674 RESID 102 (L): HA 3.720 3.720 3.668 0.052 RESID 102 (L): CA 57.900 57.900 58.779 -0.879 RESID 102 (L): CB 41.350 41.350 40.931 0.419 RESID 102 (L): H 8.050 8.050 8.820 -0.770 RESID 103 (R): N 118.240 118.240 118.712 -0.472 RESID 103 (R): HA 4.420 4.420 4.060 0.360 RESID 103 (R): CA 60.080 60.080 59.402 0.678 RESID 103 (R): CB 30.460 30.460 30.041 0.418 RESID 103 (R): H 8.330 8.330 7.984 0.346 RESID 104 (L): N 121.960 121.960 120.094 1.866 RESID 104 (L): HA 4.100 4.100 4.096 0.004 RESID 104 (L): CA 58.130 58.130 57.017 1.113 RESID 104 (L): CB 42.470 42.470 42.210 0.260 RESID 104 (L): H 8.550 8.550 7.485 1.065 RESID 105 (A): N 117.500 117.500 117.908 -0.408 RESID 105 (A): HA 4.480 4.480 4.216 0.264 RESID 105 (A): CA 52.210 52.210 52.516 -0.306 RESID 105 (A): CB 20.010 20.010 19.317 0.693 RESID 105 (A): H 7.810 7.810 8.114 -0.304 RESID 106 (G): N 105.720 105.720 105.599 0.121 RESID 106 (G): CA 45.840 45.840 46.312 -0.471 RESID 106 (G): H 7.610 7.610 7.615 -0.005 RESID 107 (L): N 118.210 118.210 120.018 -1.808 RESID 107 (L): HA 4.420 4.420 4.256 0.164 RESID 107 (L): CA 55.310 55.310 56.642 -1.331 RESID 107 (L): CB 43.160 43.160 42.523 0.637 RESID 107 (L): H 8.140 8.140 8.147 -0.007 RESID 108 (E): N 118.980 118.980 117.130 1.850 RESID 108 (E): HA 4.370 4.370 4.522 -0.152 RESID 108 (E): CA 55.640 55.640 55.286 0.354 RESID 108 (E): CB 33.760 33.760 32.184 1.576 RESID 108 (E): H 7.000 7.000 7.534 -0.534 RESID 109 (E): N 126.820 126.820 124.053 2.767 RESID 109 (E): H 8.650 8.650 8.616 0.034 RESID 110 (Y): N 117.680 117.680 121.909 -4.229 RESID 110 (Y): HA 4.830 4.830 4.903 -0.073 RESID 110 (Y): CA 56.080 56.080 57.319 -1.239 RESID 110 (Y): CB 39.420 39.420 39.516 -0.096 RESID 110 (Y): H 7.920 7.920 8.216 -0.296 RESID 111 (E): N 120.850 120.850 120.678 0.172 RESID 111 (E): HA 4.430 4.430 4.182 0.248 RESID 111 (E): CA 54.840 54.840 55.818 -0.978 RESID 111 (E): CB 31.770 31.770 30.508 1.262 RESID 111 (E): H 8.500 8.500 8.544 -0.044 RESID 112 (E): N 125.130 125.130 119.927 5.203 RESID 112 (E): HA 4.330 4.330 4.071 0.259 RESID 112 (E): CA 57.150 57.150 57.264 -0.114 RESID 112 (E): CB 30.920 30.920 29.427 1.493 RESID 112 (E): H 8.660 8.660 8.661 -0.001 RESID 113 (K): N 125.310 125.310 120.871 4.439 RESID 113 (K): HA 4.540 4.540 4.278 0.262 RESID 113 (K): CA 55.470 55.470 57.222 -1.752 RESID 113 (K): CB 33.290 33.290 32.551 0.739 RESID 113 (K): H 8.600 8.600 8.551 0.049 RESID 114 (K): N 120.070 120.070 119.532 0.538 RESID 114 (K): HA 4.290 4.290 4.223 0.067 RESID 114 (K): CA 56.700 56.700 57.747 -1.047 RESID 114 (K): CB 33.650 33.650 32.419 1.231 RESID 114 (K): H 7.670 7.670 8.504 -0.834 RESID 115 (K): N 123.550 123.550 121.827 1.723 RESID 115 (K): HA 4.700 4.700 4.447 0.253 RESID 115 (K): CA 53.880 53.880 54.196 -0.316 RESID 115 (K): CB 33.340 33.340 31.969 1.371 RESID 115 (K): H 8.650 8.650 7.724 0.926 RESID 116 (P): HA 4.620 4.620 4.379 0.241 RESID 116 (P): CA 63.190 63.190 62.944 0.246 RESID 116 (P): CB 33.720 33.720 32.306 1.414 RESID 117 (V): N 123.520 123.520 121.188 2.332 RESID 117 (V): HA 4.890 4.890 4.291 0.599 RESID 117 (V): CA 58.080 58.080 61.353 -3.273 RESID 117 (V): CB 34.620 34.620 34.528 0.092 RESID 117 (V): H 8.240 8.240 8.120 0.120 RESID 118 (K): N 126.560 126.560 128.026 -1.466 RESID 118 (K): HA 4.500 4.500 4.609 -0.109 RESID 118 (K): CA 55.410 55.410 55.531 -0.121 RESID 118 (K): CB 33.540 33.540 33.443 0.097 RESID 118 (K): H 9.140 9.140 8.326 0.814 RESID 119 (V): N 119.320 119.320 119.361 -0.041 RESID 119 (V): HA 4.150 4.150 4.441 -0.291 RESID 119 (V): CA 62.170 62.170 59.589 2.581 RESID 119 (V): CB 33.410 33.410 33.593 -0.183 RESID 119 (V): H 7.850 7.850 8.296 -0.446 RESID 120 (E): N 122.780 122.780 120.471 2.309 RESID 120 (E): HA 4.280 4.280 4.037 0.243 RESID 120 (E): CA 56.130 56.130 58.260 -2.130 RESID 120 (E): CB 30.150 30.150 30.151 -0.002 RESID 120 (E): H 8.250 8.250 8.503 -0.253 RESID 121 (L): N 124.100 124.100 114.742 9.358 RESID 121 (L): HA 4.220 4.220 4.042 0.178 RESID 121 (L): CA 55.410 55.410 54.552 0.858 RESID 121 (L): CB 42.390 42.390 41.842 0.548 RESID 121 (L): H 8.150 8.150 7.741 0.409 RESID 122 (G): CA 45.750 45.750 45.861 -0.111 RESID 123 (F): N 117.520 117.520 121.373 -3.853 RESID 123 (F): HA 4.700 4.700 4.434 0.266 RESID 123 (F): CA 57.200 57.200 55.770 1.430 RESID 123 (F): CB 42.130 42.130 40.852 1.278 RESID 123 (F): H 7.140 7.140 8.144 -1.004 RESID 124 (K): N 120.210 120.210 120.207 0.003 RESID 124 (K): HA 4.590 4.590 4.514 0.076 RESID 124 (K): CA 54.380 54.380 54.435 -0.055 RESID 124 (K): CB 35.890 35.890 33.984 1.906 RESID 124 (K): H 8.910 8.910 8.366 0.544 RESID 125 (V): N 120.870 120.870 121.673 -0.803 RESID 125 (V): HA 3.260 3.260 3.543 -0.283 RESID 125 (V): CA 65.800 65.800 64.440 1.360 RESID 125 (V): CB 31.390 31.390 31.927 -0.537 RESID 125 (V): H 8.280 8.280 8.338 -0.058 RESID 126 (G): N 116.260 116.260 116.350 -0.090 RESID 126 (G): CA 44.670 44.670 44.853 -0.183 RESID 126 (G): H 8.930 8.930 9.172 -0.242 RESID 127 (D): N 121.210 121.210 122.287 -1.077 RESID 127 (D): HA 4.640 4.640 4.201 0.439 RESID 127 (D): CA 55.500 55.500 55.486 0.014 RESID 127 (D): CB 41.760 41.760 40.429 1.331 RESID 127 (D): H 7.970 7.970 7.691 0.279 RESID 128 (M): N 120.470 120.470 120.022 0.448 RESID 128 (M): HA 5.190 5.190 4.604 0.586 RESID 128 (M): CA 54.540 54.540 55.796 -1.256 RESID 128 (M): CB 33.620 33.620 34.595 -0.975 RESID 128 (M): H 8.650 8.650 8.404 0.246 RESID 129 (V): N 114.560 114.560 119.276 -4.716 RESID 129 (V): HA 5.110 5.110 4.953 0.157 RESID 129 (V): CA 58.300 58.300 59.063 -0.763 RESID 129 (V): CB 35.920 35.920 35.152 0.768 RESID 129 (V): H 8.880 8.880 9.220 -0.340 RESID 130 (K): N 120.350 120.350 124.831 -4.481 RESID 130 (K): HA 4.740 4.740 5.008 -0.268 RESID 130 (K): CA 54.570 54.570 54.390 0.180 RESID 130 (K): CB 34.950 34.950 35.788 -0.838 RESID 130 (K): H 9.050 9.050 8.410 0.640 RESID 131 (I): N 127.180 127.180 124.671 2.509 RESID 131 (I): HA 4.330 4.330 3.951 0.379 RESID 131 (I): CA 62.590 62.590 62.864 -0.274 RESID 131 (I): CB 37.370 37.370 39.261 -1.891 RESID 131 (I): H 8.980 8.980 9.242 -0.262 RESID 132 (I): N 120.530 120.530 117.301 3.229 RESID 132 (I): HA 4.770 4.770 4.576 0.194 RESID 132 (I): CA 60.670 60.670 60.368 0.302 RESID 132 (I): CB 39.030 39.030 38.936 0.094 RESID 132 (I): H 8.670 8.670 8.278 0.392 RESID 133 (S): N 112.190 112.190 114.519 -2.329 RESID 133 (S): HA 4.910 4.910 4.646 0.264 RESID 133 (S): CA 56.580 56.580 57.709 -1.129 RESID 133 (S): CB 64.760 64.760 66.323 -1.563 RESID 133 (S): H 7.250 7.250 7.679 -0.429 RESID 134 (G): N 111.110 111.110 112.106 -0.996 RESID 134 (G): CA 44.850 44.850 44.844 0.006 RESID 134 (G): H 9.220 9.220 8.119 1.101 RESID 135 (P): HA 3.380 3.380 4.524 -1.144 RESID 135 (P): CA 65.420 65.420 64.515 0.905 RESID 135 (P): CB 31.410 31.410 32.128 -0.718 RESID 136 (F): N 111.160 111.160 115.245 -4.085 RESID 136 (F): HA 4.000 4.000 4.796 -0.796 RESID 136 (F): CA 58.190 58.190 56.080 2.110 RESID 136 (F): CB 38.040 38.040 38.911 -0.871 RESID 136 (F): H 8.850 8.850 8.010 0.840 RESID 137 (E): N 120.490 120.490 121.242 -0.752 RESID 137 (E): HA 3.360 3.360 4.008 -0.648 RESID 137 (E): CA 58.850 58.850 58.572 0.278 RESID 137 (E): CB 30.110 30.110 29.850 0.260 RESID 137 (E): H 7.020 7.020 7.379 -0.359 RESID 138 (D): N 120.360 120.360 117.602 2.758 RESID 138 (D): HA 2.960 2.960 4.315 -1.355 RESID 138 (D): CA 58.280 58.280 55.866 2.414 RESID 138 (D): CB 40.260 40.260 39.258 1.002 RESID 138 (D): H 9.180 9.180 8.395 0.785 RESID 139 (F): N 120.410 120.410 120.427 -0.017 RESID 139 (F): HA 4.500 4.500 4.691 -0.191 RESID 139 (F): CA 59.230 59.230 56.312 2.918 RESID 139 (F): CB 39.830 39.830 42.060 -2.230 RESID 139 (F): H 8.550 8.550 7.596 0.954 RESID 140 (A): N 121.810 121.810 129.628 -7.818 RESID 140 (A): HA 5.450 5.450 4.421 1.029 RESID 140 (A): CA 50.380 50.380 52.008 -1.628 RESID 140 (A): CB 21.920 21.920 19.691 2.229 RESID 140 (A): H 8.300 8.300 8.807 -0.507 RESID 141 (G): N 105.320 105.320 109.851 -4.531 RESID 141 (G): CA 45.850 45.850 44.067 1.783 RESID 141 (G): H 8.760 8.760 9.301 -0.541 RESID 142 (V): N 117.750 117.750 120.185 -2.435 RESID 142 (V): HA 4.950 4.950 4.688 0.262 RESID 142 (V): CA 59.900 59.900 60.634 -0.734 RESID 142 (V): CB 35.140 35.140 34.797 0.343 RESID 142 (V): H 7.710 7.710 8.052 -0.342 RESID 143 (I): N 125.750 125.750 127.795 -2.045 RESID 143 (I): HA 3.830 3.830 4.030 -0.200 RESID 143 (I): CA 63.850 63.850 60.678 3.172 RESID 143 (I): CB 38.010 38.010 35.276 2.734 RESID 143 (I): H 8.950 8.950 8.690 0.260 RESID 144 (K): N 129.890 129.890 129.841 0.049 RESID 144 (K): HA 4.550 4.550 4.388 0.162 RESID 144 (K): CA 55.470 55.470 56.902 -1.432 RESID 144 (K): CB 33.700 33.700 34.403 -0.703 RESID 144 (K): H 9.460 9.460 8.485 0.975 RESID 145 (E): N 116.400 116.400 118.184 -1.784 RESID 145 (E): HA 4.510 4.510 4.560 -0.050 RESID 145 (E): CA 55.370 55.370 55.710 -0.340 RESID 145 (E): CB 34.530 34.530 33.782 0.748 RESID 145 (E): H 7.690 7.690 7.738 -0.048 RESID 146 (I): N 121.680 121.680 122.365 -0.685 RESID 146 (I): HA 4.390 4.390 4.417 -0.027 RESID 146 (I): CA 61.130 61.130 59.858 1.272 RESID 146 (I): CB 41.670 41.670 40.622 1.048 RESID 146 (I): H 8.600 8.600 8.540 0.060 RESID 147 (D): N 126.170 126.170 128.458 -2.288 RESID 147 (D): HA 5.280 5.280 5.236 0.044 RESID 147 (D): CA 50.150 50.150 50.531 -0.381 RESID 147 (D): CB 42.160 42.160 43.671 -1.511 RESID 147 (D): H 8.750 8.750 8.824 -0.074 RESID 148 (P): HA 4.280 4.280 4.397 -0.117 RESID 148 (P): CA 64.430 64.430 63.098 1.332 RESID 148 (P): CB 32.390 32.390 32.411 -0.021 RESID 149 (E): N 118.410 118.410 117.263 1.147 RESID 149 (E): HA 4.200 4.200 4.047 0.153 RESID 149 (E): CA 59.100 59.100 58.091 1.009 RESID 149 (E): CB 29.750 29.750 29.310 0.440 RESID 149 (E): H 8.040 8.040 8.865 -0.825 RESID 150 (R): N 116.020 116.020 118.126 -2.106 RESID 150 (R): HA 4.290 4.290 4.535 -0.245 RESID 150 (R): CA 56.190 56.190 55.616 0.574 RESID 150 (R): CB 30.960 30.960 31.632 -0.672 RESID 150 (R): H 7.280 7.280 7.673 -0.393 RESID 151 (Q): N 114.990 114.990 116.176 -1.186 RESID 151 (Q): HA 3.590 3.590 4.001 -0.411 RESID 151 (Q): CA 57.040 57.040 56.475 0.565 RESID 151 (Q): CB 26.010 26.010 26.149 -0.139 RESID 151 (Q): H 7.890 7.890 8.271 -0.381 RESID 152 (E): N 113.990 113.990 119.460 -5.470 RESID 152 (E): HA 5.040 5.040 4.960 0.080 RESID 152 (E): CA 53.950 53.950 54.621 -0.671 RESID 152 (E): CB 35.060 35.060 34.198 0.862 RESID 152 (E): H 7.340 7.340 7.674 -0.334 RESID 153 (L): N 121.100 121.100 126.093 -4.993 RESID 153 (L): HA 4.830 4.830 4.863 -0.033 RESID 153 (L): CA 52.880 52.880 54.500 -1.620 RESID 153 (L): CB 45.660 45.660 45.452 0.208 RESID 153 (L): H 9.300 9.300 8.309 0.991 RESID 154 (K): N 121.320 121.320 124.811 -3.491 RESID 154 (K): HA 4.940 4.940 4.814 0.126 RESID 154 (K): CA 55.500 55.500 56.706 -1.206 RESID 154 (K): CB 34.010 34.010 33.428 0.582 RESID 154 (K): H 8.460 8.460 8.387 0.073 RESID 155 (V): N 127.860 127.860 122.890 4.970 RESID 155 (V): HA 4.550 4.550 4.782 -0.232 RESID 155 (V): CA 59.870 59.870 59.277 0.593 RESID 155 (V): CB 34.630 34.630 36.599 -1.969 RESID 155 (V): H 9.180 9.180 8.188 0.992 RESID 156 (N): N 125.400 125.400 124.245 1.155 RESID 156 (N): HA 5.160 5.160 4.930 0.230 RESID 156 (N): CA 51.840 51.840 51.424 0.416 RESID 156 (N): CB 39.030 39.030 39.197 -0.167 RESID 156 (N): H 8.780 8.780 8.702 0.078 RESID 157 (V): N 124.660 124.660 123.396 1.264 RESID 157 (V): HA 4.550 4.550 4.397 0.153 RESID 157 (V): CA 60.210 60.210 60.020 0.190 RESID 157 (V): CB 34.310 34.310 32.069 2.241 RESID 157 (V): H 8.640 8.640 8.758 -0.118 RESID 158 (T): N 122.050 122.050 123.357 -1.307 RESID 158 (T): HA 4.910 4.910 5.068 -0.158 RESID 158 (T): CA 62.610 62.610 62.859 -0.249 RESID 158 (T): CB 68.790 68.790 68.648 0.142 RESID 158 (T): H 8.940 8.940 8.756 0.184 RESID 159 (I): N 126.810 126.810 123.946 2.864 RESID 159 (I): HA 4.400 4.400 4.273 0.127 RESID 159 (I): CA 60.610 60.610 60.263 0.347 RESID 159 (I): CB 40.440 40.440 39.606 0.834 RESID 159 (I): H 8.650 8.650 8.138 0.512 RESID 160 (F): N 124.300 124.300 122.330 1.970 RESID 160 (F): HA 4.510 4.510 4.231 0.279 RESID 160 (F): CA 57.650 57.650 57.935 -0.285 RESID 160 (F): CB 37.160 37.160 36.208 0.952 RESID 160 (F): H 8.820 8.820 9.089 -0.269 RESID 161 (G): N 103.930 103.930 104.429 -0.499 RESID 161 (G): CA 45.840 45.840 45.748 0.092 RESID 161 (G): H 8.770 8.770 8.856 -0.086 RESID 162 (R): N 120.370 120.370 119.503 0.867 RESID 162 (R): HA 4.800 4.800 4.659 0.141 RESID 162 (R): CA 54.440 54.440 54.376 0.064 RESID 162 (R): CB 33.230 33.230 33.391 -0.161 RESID 162 (R): H 8.130 8.130 7.829 0.301 RESID 163 (E): N 124.060 124.060 121.768 2.292 RESID 163 (E): HA 4.630 4.630 4.839 -0.209 RESID 163 (E): CA 57.060 57.060 56.256 0.804 RESID 163 (E): CB 30.500 30.500 31.123 -0.623 RESID 163 (E): H 8.570 8.570 8.537 0.033 RESID 164 (T): N 124.450 124.450 120.283 4.167 RESID 164 (T): HA 4.760 4.760 4.652 0.108 RESID 164 (T): CA 59.940 59.940 59.454 0.486 RESID 164 (T): CB 72.470 72.470 69.729 2.741 RESID 164 (T): H 9.240 9.240 9.039 0.201 RESID 165 (P): HA 4.990 4.990 4.886 0.104 RESID 165 (P): CA 61.870 61.870 62.187 -0.317 RESID 165 (P): CB 32.190 32.190 32.566 -0.376 RESID 166 (V): N 123.880 123.880 122.668 1.212 RESID 166 (V): HA 3.980 3.980 4.360 -0.380 RESID 166 (V): CA 61.220 61.220 59.517 1.703 RESID 166 (V): CB 34.640 34.640 35.742 -1.102 RESID 166 (V): H 9.080 9.080 8.882 0.198 RESID 167 (V): N 126.090 126.090 125.784 0.306 RESID 167 (V): HA 4.800 4.800 4.175 0.625 RESID 167 (V): CA 62.160 62.160 62.348 -0.188 RESID 167 (V): CB 31.990 31.990 31.902 0.087 RESID 167 (V): H 8.090 8.090 8.300 -0.210 RESID 168 (L): N 129.390 129.390 123.419 5.971 RESID 168 (L): HA 4.820 4.820 4.838 -0.018 RESID 168 (L): CA 53.320 53.320 52.363 0.957 RESID 168 (L): CB 45.750 45.750 44.627 1.123 RESID 168 (L): H 8.910 8.910 7.958 0.952 RESID 169 (H): N 122.080 122.080 118.337 3.743 RESID 169 (H): HA 4.960 4.960 4.699 0.261 RESID 169 (H): CA 57.680 57.680 55.282 2.398 RESID 169 (H): CB 32.810 32.810 30.518 2.292 RESID 169 (H): H 9.530 9.530 8.102 1.428 RESID 170 (V): N 120.580 120.580 125.494 -4.914 RESID 170 (V): HA 3.640 3.640 3.845 -0.205 RESID 170 (V): CA 65.250 65.250 65.046 0.203 RESID 170 (V): CB 31.630 31.630 31.508 0.122 RESID 170 (V): H 7.340 7.340 8.089 -0.749 RESID 171 (S): N 115.320 115.320 113.265 2.055 RESID 171 (S): HA 4.460 4.460 4.310 0.150 RESID 171 (S): CA 60.240 60.240 60.914 -0.674 RESID 171 (S): CB 64.180 64.180 62.802 1.378 RESID 171 (S): H 8.680 8.680 8.612 0.068 RESID 172 (E): N 119.030 119.030 119.730 -0.700 RESID 172 (E): HA 4.300 4.300 4.330 -0.030 RESID 172 (E): CA 57.180 57.180 56.657 0.523 RESID 172 (E): CB 31.500 31.500 30.378 1.122 RESID 172 (E): H 8.290 8.290 8.049 0.241 RESID 173 (V): N 108.830 108.830 111.896 -3.066 RESID 173 (V): HA 5.510 5.510 4.655 0.855 RESID 173 (V): CA 58.440 58.440 59.590 -1.149 RESID 173 (V): CB 36.250 36.250 35.751 0.499 RESID 173 (V): H 7.240 7.240 7.487 -0.247 RESID 174 (E): N 118.050 118.050 119.385 -1.335 RESID 174 (E): HA 4.810 4.810 4.700 0.110 RESID 174 (E): CA 54.810 54.810 53.977 0.834 RESID 174 (E): CB 34.430 34.430 33.822 0.608 RESID 174 (E): H 8.900 8.900 8.734 0.166 RESID 175 (K): N 124.160 124.160 121.703 2.457 RESID 175 (K): HA 4.460 4.460 4.385 0.075 RESID 175 (K): CA 58.020 58.020 55.800 2.220 RESID 175 (K): CB 33.560 33.560 30.964 2.596 RESID 175 (K): H 8.960 8.960 8.596 0.364 RESID 176 (I): N 124.620 124.620 116.671 7.949 RESID 176 (I): HA 4.220 4.220 3.834 0.386 RESID 176 (I): CA 61.780 61.780 62.020 -0.240 RESID 176 (I): CB 39.030 39.030 38.248 0.782 RESID 176 (I): H 8.140 8.140 7.674 0.466 N HA C CA CB H RESID 5 (K): ----- -0.767 ----- 1.864 -0.832 ----- RESID 6 (K): 0.667 -0.002 ----- -0.060 0.108 0.086 RESID 7 (W): 1.034 0.032 ----- 0.682 0.435 -0.028 RESID 8 (Y): -1.096 -0.207 ----- 0.960 0.032 -0.143 RESID 9 (I): -0.846 -0.731 ----- 0.923 -0.516 0.377 RESID 10 (V): 1.073 -0.774 ----- 0.796 -1.484 0.490 RESID 11 (L): -2.946 -0.157 ----- -0.722 1.923 -0.641 RESID 12 (T): 3.675 0.125 ----- -0.979 0.100 0.738 RESID 13 (M): -0.227 -0.467 ----- 1.042 -1.458 -0.587 RESID 14 (S): ----- 0.065 ----- -0.038 -0.366 ----- RESID 15 (G): 4.778 ----- ----- 0.092 ----- 0.367 RESID 16 (Y): -0.350 -0.140 ----- 0.576 -0.552 -0.443 RESID 17 (E): 0.739 -0.289 ----- 1.880 -0.017 1.816 RESID 18 (E): -1.397 -0.192 ----- 1.324 -0.695 0.245 RESID 19 (K): 1.011 0.170 ----- -0.822 -0.346 -0.342 RESID 20 (V): 0.841 -0.155 ----- 1.288 0.388 -0.216 RESID 21 (K): -0.579 -0.046 ----- 0.541 1.311 -0.600 RESID 22 (E): -1.521 0.150 ----- -0.253 0.464 0.364 RESID 23 (N): -1.841 0.032 ----- -0.676 0.453 0.141 RESID 24 (I): 0.512 0.183 ----- 0.824 0.430 0.205 RESID 25 (E): -1.663 0.060 ----- 0.614 -0.188 0.404 RESID 26 (K): -0.219 0.107 ----- 0.025 0.002 0.907 RESID 27 (K): 0.932 0.199 ----- -0.197 0.489 -0.405 RESID 28 (V): 7.314 -0.827 ----- 2.861 0.365 0.740 RESID 29 (E): -3.031 0.000 ----- -0.204 0.109 -0.198 RESID 30 (A): -1.385 0.109 ----- -0.247 0.409 -0.006 RESID 31 (T): -2.789 0.117 ----- 0.565 1.635 0.256 RESID 32 (G): ----- ----- ----- 0.967 ----- ----- RESID 33 (I): -2.207 0.180 ----- 0.250 0.376 -0.367 RESID 34 (K): -2.272 -0.169 ----- -0.152 0.002 -0.117 RESID 35 (N): ----- -0.027 ----- -0.625 -0.645 ----- RESID 36 (L): 0.475 -0.004 ----- 0.332 0.722 0.028 RESID 37 (V): -0.751 0.165 ----- 0.420 1.034 0.107 RESID 38 (G): 0.972 ----- ----- 0.587 ----- 0.316 RESID 39 (R): 5.707 -0.479 ----- 2.313 0.373 0.640 RESID 40 (I): -1.657 0.319 ----- 1.002 0.814 -0.625 RESID 41 (V): 7.789 -0.136 ----- 1.498 0.733 0.318 RESID 42 (I): 6.730 -0.023 ----- 0.172 -0.821 0.177 RESID 43 (P): ----- 0.018 ----- -1.884 -0.432 ----- RESID 44 (I): 4.516 0.730 ----- -3.988 3.571 0.655 RESID 45 (R): -0.529 0.338 ----- -1.659 0.983 0.883 RESID 52 (S): ----- 0.091 ----- -0.656 0.319 ----- RESID 53 (E): -0.496 0.017 ----- 0.246 -1.729 -0.043 RESID 54 (K): 5.130 0.296 ----- -0.323 2.089 -0.093 RESID 55 (L): 5.746 -0.149 ----- 1.229 0.854 -0.069 RESID 56 (F): 2.167 -0.189 ----- -0.934 -1.646 1.219 RESID 57 (P): ----- -0.318 ----- 1.155 -0.748 ----- RESID 58 (G): 4.022 ----- ----- -0.195 ----- 1.873 RESID 59 (Y): -3.363 0.488 ----- -3.370 -0.506 0.144 RESID 60 (V): 0.464 0.032 ----- 1.897 -1.731 0.688 RESID 61 (F): 3.637 -0.611 ----- 1.994 -1.610 -0.084 RESID 62 (V): 5.571 0.274 ----- 1.390 0.268 0.334 RESID 63 (E): 4.323 -0.784 ----- -0.461 -0.931 0.516 RESID 64 (M): 0.008 0.284 ----- 1.246 -1.199 1.163 RESID 65 (I): 4.319 -0.434 ----- 0.237 -0.787 -0.361 RESID 66 (M): -3.660 0.435 ----- -3.507 -3.503 -0.643 RESID 67 (N): 2.367 -0.176 ----- -1.763 -1.615 -0.567 RESID 68 (D): ----- -0.232 ----- 0.806 -0.051 ----- RESID 69 (E): -0.212 -0.203 ----- 1.518 -0.321 -0.608 RESID 70 (A): 0.687 -0.369 ----- 0.638 2.245 0.717 RESID 71 (Y): -2.802 -0.195 ----- -0.272 0.171 0.205 RESID 72 (N): -1.365 -0.081 ----- 0.970 0.321 0.260 RESID 73 (F): 3.659 -0.333 ----- 1.254 -0.066 0.500 RESID 74 (V): -0.761 -0.140 ----- 1.598 0.146 -0.528 RESID 75 (R): -3.876 -0.201 ----- 0.324 -0.434 0.377 RESID 76 (S): -1.419 -0.076 ----- 0.227 0.741 -0.284 RESID 77 (V): 3.447 -0.301 ----- 1.499 -1.288 -0.362 RESID 78 (P): ----- -0.282 ----- 1.042 -0.370 ----- RESID 79 (Y): -3.816 -0.280 ----- 1.864 -1.100 -0.326 RESID 80 (V): 0.634 -0.591 ----- 3.670 -0.989 0.386 RESID 81 (M): 0.007 0.101 ----- 0.698 1.136 0.925 RESID 82 (G): 0.981 ----- ----- -0.196 ----- 0.015 RESID 83 (F): -0.541 0.506 ----- 0.259 0.516 0.509 RESID 84 (V): 1.298 -0.093 ----- 3.497 -1.004 0.499 RESID 85 (S): 3.006 0.549 ----- 1.163 2.776 0.434 RESID 86 (S): -1.787 0.659 ----- -1.451 0.668 -0.236 RESID 88 (G): ----- ----- ----- 0.589 ----- ----- RESID 89 (Q): -2.316 0.653 ----- -3.952 1.890 -0.594 RESID 90 (P): ----- -0.049 ----- 0.308 -0.875 ----- RESID 91 (V): 4.378 -0.422 ----- 4.045 2.924 0.193 RESID 92 (P): ----- 0.142 ----- -0.379 -0.483 ----- RESID 93 (V): 0.901 -0.113 ----- 0.238 0.241 0.096 RESID 94 (K): -0.108 ----- ----- 0.546 0.272 0.486 RESID 96 (R): ----- 0.134 ----- 0.311 0.062 ----- RESID 97 (E): -0.913 -0.186 ----- 0.865 -0.238 -1.284 RESID 98 (M): -5.521 0.426 ----- -2.774 -1.553 -0.426 RESID 99 (R): -1.020 0.047 ----- 0.196 0.805 -1.550 RESID 100 (P): ----- -0.441 ----- 0.119 -1.151 ----- RESID 101 (I): -4.593 -0.621 ----- 0.666 -1.729 -1.597 RESID 102 (L): -2.674 0.052 ----- -0.879 0.419 -0.770 RESID 103 (R): -0.472 0.360 ----- 0.678 0.418 0.346 RESID 104 (L): 1.866 0.004 ----- 1.113 0.260 1.065 RESID 105 (A): -0.408 0.264 ----- -0.306 0.693 -0.304 RESID 106 (G): 0.121 ----- ----- -0.471 ----- -0.005 RESID 107 (L): -1.808 0.164 ----- -1.331 0.637 -0.007 RESID 108 (E): 1.850 -0.152 ----- 0.354 1.576 -0.534 RESID 109 (E): 2.767 ----- ----- ----- ----- 0.034 RESID 110 (Y): -4.229 -0.073 ----- -1.239 -0.096 -0.296 RESID 111 (E): 0.172 0.248 ----- -0.978 1.262 -0.044 RESID 112 (E): 5.203 0.259 ----- -0.114 1.493 -0.001 RESID 113 (K): 4.439 0.262 ----- -1.752 0.739 0.049 RESID 114 (K): 0.538 0.067 ----- -1.047 1.231 -0.834 RESID 115 (K): 1.723 0.253 ----- -0.316 1.371 0.926 RESID 116 (P): ----- 0.241 ----- 0.246 1.414 ----- RESID 117 (V): 2.332 0.599 ----- -3.273 0.092 0.120 RESID 118 (K): -1.466 -0.109 ----- -0.121 0.097 0.814 RESID 119 (V): -0.041 -0.291 ----- 2.581 -0.183 -0.446 RESID 120 (E): 2.309 0.243 ----- -2.130 -0.002 -0.253 RESID 121 (L): 9.358 0.178 ----- 0.858 0.548 0.409 RESID 122 (G): ----- ----- ----- -0.111 ----- ----- RESID 123 (F): -3.853 0.266 ----- 1.430 1.278 -1.004 RESID 124 (K): 0.003 0.076 ----- -0.055 1.906 0.544 RESID 125 (V): -0.803 -0.283 ----- 1.360 -0.537 -0.058 RESID 126 (G): -0.090 ----- ----- -0.183 ----- -0.242 RESID 127 (D): -1.077 0.439 ----- 0.014 1.331 0.279 RESID 128 (M): 0.448 0.586 ----- -1.256 -0.975 0.246 RESID 129 (V): -4.716 0.157 ----- -0.763 0.768 -0.340 RESID 130 (K): -4.481 -0.268 ----- 0.180 -0.838 0.640 RESID 131 (I): 2.509 0.379 ----- -0.274 -1.891 -0.262 RESID 132 (I): 3.229 0.194 ----- 0.302 0.094 0.392 RESID 133 (S): -2.329 0.264 ----- -1.129 -1.563 -0.429 RESID 134 (G): -0.996 ----- ----- 0.006 ----- 1.101 RESID 135 (P): ----- -1.144 ----- 0.905 -0.718 ----- RESID 136 (F): -4.085 -0.796 ----- 2.110 -0.871 0.840 RESID 137 (E): -0.752 -0.648 ----- 0.278 0.260 -0.359 RESID 138 (D): 2.758 -1.355 ----- 2.414 1.002 0.785 RESID 139 (F): -0.017 -0.191 ----- 2.918 -2.230 0.954 RESID 140 (A): -7.818 1.029 ----- -1.628 2.229 -0.507 RESID 141 (G): -4.531 ----- ----- 1.783 ----- -0.541 RESID 142 (V): -2.435 0.262 ----- -0.734 0.343 -0.342 RESID 143 (I): -2.045 -0.200 ----- 3.172 2.734 0.260 RESID 144 (K): 0.049 0.162 ----- -1.432 -0.703 0.975 RESID 145 (E): -1.784 -0.050 ----- -0.340 0.748 -0.048 RESID 146 (I): -0.685 -0.027 ----- 1.272 1.048 0.060 RESID 147 (D): -2.288 0.044 ----- -0.381 -1.511 -0.074 RESID 148 (P): ----- -0.117 ----- 1.332 -0.021 ----- RESID 149 (E): 1.147 0.153 ----- 1.009 0.440 -0.825 RESID 150 (R): -2.106 -0.245 ----- 0.574 -0.672 -0.393 RESID 151 (Q): -1.186 -0.411 ----- 0.565 -0.139 -0.381 RESID 152 (E): -5.470 0.080 ----- -0.671 0.862 -0.334 RESID 153 (L): -4.993 -0.033 ----- -1.620 0.208 0.991 RESID 154 (K): -3.491 0.126 ----- -1.206 0.582 0.073 RESID 155 (V): 4.970 -0.232 ----- 0.593 -1.969 0.992 RESID 156 (N): 1.155 0.230 ----- 0.416 -0.167 0.078 RESID 157 (V): 1.264 0.153 ----- 0.190 2.241 -0.118 RESID 158 (T): -1.307 -0.158 ----- -0.249 0.142 0.184 RESID 159 (I): 2.864 0.127 ----- 0.347 0.834 0.512 RESID 160 (F): 1.970 0.279 ----- -0.285 0.952 -0.269 RESID 161 (G): -0.499 ----- ----- 0.092 ----- -0.086 RESID 162 (R): 0.867 0.141 ----- 0.064 -0.161 0.301 RESID 163 (E): 2.292 -0.209 ----- 0.804 -0.623 0.033 RESID 164 (T): 4.167 0.108 ----- 0.486 2.741 0.201 RESID 165 (P): ----- 0.104 ----- -0.317 -0.376 ----- RESID 166 (V): 1.212 -0.380 ----- 1.703 -1.102 0.198 RESID 167 (V): 0.306 0.625 ----- -0.188 0.087 -0.210 RESID 168 (L): 5.971 -0.018 ----- 0.957 1.123 0.952 RESID 169 (H): 3.743 0.261 ----- 2.398 2.292 1.428 RESID 170 (V): -4.914 -0.205 ----- 0.203 0.122 -0.749 RESID 171 (S): 2.055 0.150 ----- -0.674 1.378 0.068 RESID 172 (E): -0.700 -0.030 ----- 0.523 1.122 0.241 RESID 173 (V): -3.066 0.855 ----- -1.149 0.499 -0.247 RESID 174 (E): -1.335 0.110 ----- 0.834 0.608 0.166 RESID 175 (K): 2.457 0.075 ----- 2.220 2.596 0.364 RESID 176 (I): 7.949 0.386 ----- -0.240 0.782 0.466 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 145 Average Difference: -0.281 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 174 Average Difference: -0.006 +/- 0.389 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: 1.354 ppm Count: 164 Average Difference: -0.238 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 152 Average Difference: -0.192 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 145 Average Difference: -0.098 +/- 0.581 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.150 0.150 RESID 2 (A): CA 52.580 52.580 53.809 -1.229 RESID 2 (A): CB 19.520 19.520 18.872 0.648 RESID 5 (K): HA 4.020 4.020 4.279 -0.259 RESID 5 (K): CA 57.010 57.010 55.870 1.139 RESID 5 (K): CB 34.070 34.070 33.619 0.451 RESID 6 (K): N 121.780 121.780 118.921 2.859 RESID 6 (K): HA 4.610 4.610 4.557 0.053 RESID 6 (K): CA 54.380 54.380 54.510 -0.130 RESID 6 (K): CB 36.280 36.280 35.861 0.419 RESID 6 (K): H 8.200 8.200 8.167 0.033 RESID 7 (W): N 119.830 119.830 118.483 1.347 RESID 7 (W): HA 5.050 5.050 4.989 0.061 RESID 7 (W): CA 57.360 57.360 56.475 0.885 RESID 7 (W): CB 31.110 31.110 30.986 0.124 RESID 7 (W): H 8.560 8.560 8.407 0.153 RESID 8 (Y): N 119.950 119.950 120.933 -0.983 RESID 8 (Y): HA 4.730 4.730 5.060 -0.330 RESID 8 (Y): CA 57.200 57.200 56.291 0.909 RESID 8 (Y): CB 42.050 42.050 42.450 -0.400 RESID 8 (Y): H 9.240 9.240 9.297 -0.057 RESID 9 (I): N 119.610 119.610 121.139 -1.529 RESID 9 (I): HA 4.100 4.100 5.182 -1.082 RESID 9 (I): CA 61.320 61.320 60.816 0.504 RESID 9 (I): CB 38.620 38.620 39.235 -0.615 RESID 9 (I): H 9.270 9.270 9.147 0.123 RESID 10 (V): N 128.380 128.380 127.355 1.025 RESID 10 (V): HA 3.800 3.800 3.709 0.091 RESID 10 (V): CA 61.420 61.420 61.084 0.336 RESID 10 (V): CB 32.900 32.900 33.854 -0.954 RESID 10 (V): H 9.000 9.000 8.493 0.507 RESID 11 (L): N 125.330 125.330 127.680 -2.350 RESID 11 (L): HA 5.080 5.080 4.997 0.083 RESID 11 (L): CA 53.040 53.040 53.400 -0.360 RESID 11 (L): CB 44.240 44.240 42.310 1.930 RESID 11 (L): H 8.190 8.190 8.684 -0.494 RESID 12 (T): N 116.620 116.620 111.346 5.274 RESID 12 (T): HA 4.750 4.750 4.629 0.121 RESID 12 (T): CA 59.740 59.740 60.436 -0.696 RESID 12 (T): CB 70.740 70.740 71.430 -0.690 RESID 12 (T): H 9.150 9.150 8.570 0.580 RESID 13 (M): N 120.640 120.640 121.375 -0.735 RESID 13 (M): HA 4.380 4.380 4.821 -0.441 RESID 13 (M): CA 55.650 55.650 54.868 0.782 RESID 13 (M): CB 33.480 33.480 33.812 -0.332 RESID 13 (M): H 8.280 8.280 8.948 -0.668 RESID 14 (S): HA 4.240 4.240 4.256 -0.016 RESID 14 (S): CA 60.050 60.050 59.943 0.107 RESID 14 (S): CB 62.840 62.840 63.511 -0.671 RESID 15 (G): N 116.580 116.580 112.925 3.655 RESID 15 (G): CA 45.310 45.310 45.152 0.158 RESID 15 (G): H 9.150 9.150 8.585 0.565 RESID 16 (Y): N 119.700 119.700 119.805 -0.105 RESID 16 (Y): HA 4.450 4.450 4.564 -0.114 RESID 16 (Y): CA 58.600 58.600 58.806 -0.207 RESID 16 (Y): CB 38.030 38.030 39.069 -1.039 RESID 16 (Y): H 8.000 8.000 8.672 -0.672 RESID 17 (E): N 123.180 123.180 121.855 1.325 RESID 17 (E): HA 3.600 3.600 3.784 -0.184 RESID 17 (E): CA 62.540 62.540 60.780 1.760 RESID 17 (E): CB 28.630 28.630 28.509 0.121 RESID 17 (E): H 10.430 10.430 8.537 1.893 RESID 18 (E): N 116.360 116.360 117.332 -0.972 RESID 18 (E): HA 3.810 3.810 4.042 -0.232 RESID 18 (E): CA 60.820 60.820 59.320 1.500 RESID 18 (E): CB 28.410 28.410 28.670 -0.260 RESID 18 (E): H 9.090 9.090 8.865 0.225 RESID 19 (K): N 119.760 119.760 119.507 0.253 RESID 19 (K): HA 4.170 4.170 3.983 0.187 RESID 19 (K): CA 58.390 58.390 59.053 -0.663 RESID 19 (K): CB 31.870 31.870 32.409 -0.539 RESID 19 (K): H 7.460 7.460 7.903 -0.443 RESID 20 (V): N 121.290 121.290 120.653 0.637 RESID 20 (V): HA 3.680 3.680 3.779 -0.099 RESID 20 (V): CA 68.080 68.080 66.327 1.753 RESID 20 (V): CB 31.380 31.380 30.887 0.493 RESID 20 (V): H 8.310 8.310 8.561 -0.251 RESID 21 (K): N 119.620 119.620 120.097 -0.477 RESID 21 (K): HA 3.860 3.860 3.910 -0.050 RESID 21 (K): CA 60.830 60.830 60.246 0.584 RESID 21 (K): CB 33.590 33.590 32.277 1.313 RESID 21 (K): H 7.860 7.860 8.494 -0.634 RESID 22 (E): N 116.940 116.940 118.250 -1.310 RESID 22 (E): HA 4.200 4.200 4.034 0.166 RESID 22 (E): CA 59.100 59.100 59.375 -0.275 RESID 22 (E): CB 30.000 30.000 29.566 0.434 RESID 22 (E): H 8.160 8.160 7.751 0.409 RESID 23 (N): N 117.540 117.540 119.341 -1.801 RESID 23 (N): HA 4.530 4.530 4.518 0.012 RESID 23 (N): CA 56.150 56.150 56.881 -0.731 RESID 23 (N): CB 39.050 39.050 38.598 0.452 RESID 23 (N): H 8.540 8.540 8.361 0.179 RESID 24 (I): N 121.520 121.520 121.342 0.178 RESID 24 (I): HA 3.660 3.660 3.534 0.126 RESID 24 (I): CA 67.060 67.060 66.277 0.783 RESID 24 (I): CB 38.130 38.130 37.712 0.418 RESID 24 (I): H 8.800 8.800 8.550 0.250 RESID 25 (E): N 118.660 118.660 119.377 -0.717 RESID 25 (E): HA 3.890 3.890 3.888 0.002 RESID 25 (E): CA 60.510 60.510 59.785 0.725 RESID 25 (E): CB 29.360 29.360 29.407 -0.047 RESID 25 (E): H 8.290 8.290 7.911 0.379 RESID 26 (K): N 118.220 118.220 118.955 -0.735 RESID 26 (K): HA 4.200 4.200 4.150 0.050 RESID 26 (K): CA 59.100 59.100 59.076 0.024 RESID 26 (K): CB 32.570 32.570 32.577 -0.007 RESID 26 (K): H 8.650 8.650 7.717 0.933 RESID 27 (K): N 121.810 121.810 120.680 1.130 RESID 27 (K): HA 4.260 4.260 4.131 0.129 RESID 27 (K): CA 59.520 59.520 59.603 -0.083 RESID 27 (K): CB 32.950 32.950 32.522 0.428 RESID 27 (K): H 8.000 8.000 8.339 -0.339 RESID 28 (V): N 122.370 122.370 118.536 3.834 RESID 28 (V): HA 3.660 3.660 3.833 -0.173 RESID 28 (V): CA 67.060 67.060 66.414 0.646 RESID 28 (V): CB 31.940 31.940 31.823 0.117 RESID 28 (V): H 8.710 8.710 7.983 0.727 RESID 29 (E): N 118.960 118.960 120.542 -1.582 RESID 29 (E): HA 4.050 4.050 3.998 0.052 RESID 29 (E): CA 59.150 59.150 59.239 -0.089 RESID 29 (E): CB 29.850 29.850 29.355 0.495 RESID 29 (E): H 7.640 7.640 7.633 0.007 RESID 30 (A): N 119.820 119.820 119.606 0.214 RESID 30 (A): HA 4.260 4.260 4.193 0.067 RESID 30 (A): CA 54.570 54.570 54.388 0.182 RESID 30 (A): CB 19.290 19.290 19.053 0.237 RESID 30 (A): H 8.250 8.250 7.854 0.396 RESID 31 (T): N 106.190 106.190 110.551 -4.361 RESID 31 (T): HA 4.400 4.400 4.295 0.105 RESID 31 (T): CA 62.780 62.780 62.172 0.607 RESID 31 (T): CB 71.500 71.500 69.552 1.948 RESID 31 (T): H 7.970 7.970 7.524 0.446 RESID 32 (G): CA 46.330 46.330 45.588 0.742 RESID 33 (I): N 119.090 119.090 120.477 -1.387 RESID 33 (I): HA 4.230 4.230 4.089 0.141 RESID 33 (I): CA 61.220 61.220 59.096 2.124 RESID 33 (I): CB 37.120 37.120 35.219 1.901 RESID 33 (I): H 7.490 7.490 7.541 -0.051 RESID 34 (K): N 123.550 123.550 125.437 -1.887 RESID 34 (K): HA 4.270 4.270 4.365 -0.095 RESID 34 (K): CA 57.300 57.300 57.480 -0.180 RESID 34 (K): CB 33.170 33.170 32.925 0.245 RESID 34 (K): H 7.880 7.880 8.014 -0.134 RESID 35 (N): HA 4.540 4.540 4.782 -0.242 RESID 35 (N): CA 54.190 54.190 53.415 0.775 RESID 35 (N): CB 37.990 37.990 38.099 -0.109 RESID 36 (L): N 117.980 117.980 118.957 -0.977 RESID 36 (L): HA 4.370 4.370 4.505 -0.135 RESID 36 (L): CA 56.410 56.410 56.165 0.245 RESID 36 (L): CB 43.880 43.880 43.740 0.140 RESID 36 (L): H 7.640 7.640 7.502 0.138 RESID 37 (V): N 116.140 116.140 117.144 -1.004 RESID 37 (V): HA 4.310 4.310 4.426 -0.116 RESID 37 (V): CA 61.400 61.400 61.396 0.004 RESID 37 (V): CB 34.360 34.360 33.220 1.140 RESID 37 (V): H 7.430 7.430 7.376 0.054 RESID 38 (G): N 116.760 116.760 115.190 1.570 RESID 38 (G): CA 44.770 44.770 43.976 0.794 RESID 38 (G): H 9.100 9.100 9.130 -0.030 RESID 39 (R): N 126.690 126.690 120.274 6.416 RESID 39 (R): HA 4.220 4.220 4.574 -0.354 RESID 39 (R): CA 57.320 57.320 55.690 1.630 RESID 39 (R): CB 32.400 32.400 31.968 0.432 RESID 39 (R): H 8.600 8.600 7.980 0.620 RESID 40 (I): N 117.670 117.670 123.815 -6.145 RESID 40 (I): HA 5.310 5.310 4.476 0.834 RESID 40 (I): CA 60.750 60.750 61.076 -0.326 RESID 40 (I): CB 41.290 41.290 39.032 2.258 RESID 40 (I): H 7.920 7.920 8.605 -0.685 RESID 41 (V): N 125.420 125.420 126.022 -0.602 RESID 41 (V): HA 4.640 4.640 4.577 0.063 RESID 41 (V): CA 61.130 61.130 60.654 0.476 RESID 41 (V): CB 36.670 36.670 36.024 0.646 RESID 41 (V): H 9.720 9.720 9.563 0.157 RESID 42 (I): N 125.680 125.680 122.521 3.159 RESID 42 (I): HA 4.820 4.820 4.526 0.294 RESID 42 (I): CA 58.340 58.340 58.045 0.295 RESID 42 (I): CB 40.300 40.300 40.752 -0.452 RESID 42 (I): H 8.610 8.610 8.555 0.055 RESID 43 (P): HA 4.600 4.600 4.600 0.000 RESID 43 (P): CA 63.130 63.130 63.695 -0.565 RESID 43 (P): CB 31.770 31.770 32.041 -0.271 RESID 44 (I): N 123.410 123.410 119.592 3.818 RESID 44 (I): HA 4.750 4.750 4.066 0.684 RESID 44 (I): CA 59.740 59.740 61.669 -1.929 RESID 44 (I): CB 41.360 41.360 38.240 3.120 RESID 44 (I): H 8.530 8.530 7.670 0.860 RESID 45 (R): N 122.390 122.390 125.669 -3.279 RESID 45 (R): HA 4.380 4.380 4.425 -0.045 RESID 45 (R): CA 56.360 56.360 55.924 0.436 RESID 45 (R): CB 31.700 31.700 30.983 0.717 RESID 45 (R): H 8.440 8.440 8.456 -0.016 RESID 52 (S): HA 4.510 4.510 4.505 0.005 RESID 52 (S): CA 58.340 58.340 57.547 0.793 RESID 52 (S): CB 64.070 64.070 63.387 0.683 RESID 53 (E): N 122.640 122.640 124.790 -2.150 RESID 53 (E): HA 4.430 4.430 4.437 -0.007 RESID 53 (E): CA 55.810 55.810 55.698 0.112 RESID 53 (E): CB 31.680 31.680 31.606 0.074 RESID 53 (E): H 8.200 8.200 8.405 -0.205 RESID 54 (K): N 123.670 123.670 120.759 2.911 RESID 54 (K): HA 4.390 4.390 3.950 0.440 RESID 54 (K): CA 56.710 56.710 57.106 -0.397 RESID 54 (K): CB 32.040 32.040 30.901 1.139 RESID 54 (K): H 8.480 8.480 8.657 -0.177 RESID 55 (L): N 124.190 124.190 120.863 3.327 RESID 55 (L): HA 3.850 3.850 3.739 0.111 RESID 55 (L): CA 57.230 57.230 56.332 0.898 RESID 55 (L): CB 43.730 43.730 42.179 1.551 RESID 55 (L): H 7.450 7.450 7.895 -0.445 RESID 56 (F): N 115.250 115.250 113.761 1.489 RESID 56 (F): HA 4.760 4.760 4.748 0.012 RESID 56 (F): CA 53.950 53.950 53.975 -0.025 RESID 56 (F): CB 39.520 39.520 40.135 -0.615 RESID 56 (F): H 8.940 8.940 7.387 1.553 RESID 57 (P): HA 4.230 4.230 4.346 -0.116 RESID 57 (P): CA 64.460 64.460 63.383 1.077 RESID 57 (P): CB 31.570 31.570 32.099 -0.529 RESID 58 (G): N 114.370 114.370 110.030 4.340 RESID 58 (G): CA 45.470 45.470 46.083 -0.613 RESID 58 (G): H 10.660 10.660 8.569 2.091 RESID 59 (Y): N 118.230 118.230 120.820 -2.590 RESID 59 (Y): HA 5.220 5.220 4.836 0.384 RESID 59 (Y): CA 54.540 54.540 56.951 -2.411 RESID 59 (Y): CB 39.190 39.190 39.722 -0.533 RESID 59 (Y): H 7.760 7.760 7.435 0.325 RESID 60 (V): N 120.900 120.900 121.872 -0.972 RESID 60 (V): HA 4.180 4.180 3.948 0.232 RESID 60 (V): CA 62.380 62.380 60.650 1.730 RESID 60 (V): CB 34.570 34.570 35.139 -0.569 RESID 60 (V): H 8.790 8.790 8.237 0.553 RESID 61 (F): N 127.100 127.100 123.863 3.237 RESID 61 (F): HA 5.090 5.090 5.586 -0.496 RESID 61 (F): CA 58.240 58.240 55.153 3.087 RESID 61 (F): CB 39.400 39.400 40.220 -0.820 RESID 61 (F): H 8.490 8.490 8.073 0.417 RESID 62 (V): N 123.500 123.500 116.433 7.067 RESID 62 (V): HA 4.950 4.950 4.796 0.154 RESID 62 (V): CA 61.300 61.300 60.077 1.223 RESID 62 (V): CB 35.450 35.450 35.703 -0.252 RESID 62 (V): H 9.430 9.430 9.387 0.043 RESID 63 (E): N 132.530 132.530 126.272 6.258 RESID 63 (E): HA 4.390 4.390 4.616 -0.226 RESID 63 (E): CA 53.970 53.970 54.993 -1.023 RESID 63 (E): CB 29.750 29.750 30.516 -0.766 RESID 63 (E): H 8.410 8.410 8.011 0.399 RESID 64 (M): N 121.990 121.990 124.052 -2.062 RESID 64 (M): HA 5.200 5.200 5.386 -0.186 RESID 64 (M): CA 55.670 55.670 54.263 1.407 RESID 64 (M): CB 36.650 36.650 38.706 -2.056 RESID 64 (M): H 9.690 9.690 8.936 0.754 RESID 65 (I): N 121.320 121.320 116.801 4.519 RESID 65 (I): HA 4.200 4.200 4.701 -0.501 RESID 65 (I): CA 60.660 60.660 60.223 0.437 RESID 65 (I): CB 38.520 38.520 39.854 -1.334 RESID 65 (I): H 8.040 8.040 8.264 -0.224 RESID 66 (M): N 123.000 123.000 124.024 -1.024 RESID 66 (M): HA 4.800 4.800 4.434 0.366 RESID 66 (M): CA 52.940 52.940 56.648 -3.708 RESID 66 (M): CB 29.770 29.770 33.014 -3.244 RESID 66 (M): H 7.980 7.980 8.725 -0.745 RESID 67 (N): N 123.240 123.240 120.739 2.501 RESID 67 (N): HA 4.590 4.590 4.768 -0.178 RESID 67 (N): CA 51.180 51.180 52.698 -1.518 RESID 67 (N): CB 38.750 38.750 40.765 -2.015 RESID 67 (N): H 7.450 7.450 7.940 -0.490 RESID 68 (D): HA 4.320 4.320 4.461 -0.141 RESID 68 (D): CA 58.170 58.170 57.362 0.808 RESID 68 (D): CB 40.670 40.670 40.854 -0.184 RESID 69 (E): N 119.550 119.550 119.405 0.145 RESID 69 (E): HA 4.050 4.050 4.245 -0.195 RESID 69 (E): CA 59.840 59.840 58.291 1.549 RESID 69 (E): CB 29.210 29.210 29.528 -0.318 RESID 69 (E): H 8.100 8.100 8.721 -0.621 RESID 70 (A): N 123.570 123.570 123.192 0.378 RESID 70 (A): HA 3.960 3.960 4.337 -0.377 RESID 70 (A): CA 55.460 55.460 54.753 0.707 RESID 70 (A): CB 20.210 20.210 18.039 2.171 RESID 70 (A): H 8.670 8.670 7.826 0.844 RESID 71 (Y): N 117.620 117.620 120.290 -2.670 RESID 71 (Y): HA 3.860 3.860 3.937 -0.077 RESID 71 (Y): CA 61.760 61.760 61.578 0.182 RESID 71 (Y): CB 38.710 38.710 38.473 0.237 RESID 71 (Y): H 8.520 8.520 8.742 -0.222 RESID 72 (N): N 116.000 116.000 117.140 -1.140 RESID 72 (N): HA 4.240 4.240 4.216 0.024 RESID 72 (N): CA 56.370 56.370 55.127 1.243 RESID 72 (N): CB 38.560 38.560 38.110 0.450 RESID 72 (N): H 8.200 8.200 7.930 0.270 RESID 73 (F): N 121.670 121.670 120.708 0.962 RESID 73 (F): HA 4.100 4.100 4.331 -0.231 RESID 73 (F): CA 61.320 61.320 60.611 0.709 RESID 73 (F): CB 39.470 39.470 39.747 -0.277 RESID 73 (F): H 8.200 8.200 7.666 0.534 RESID 74 (V): N 117.970 117.970 119.702 -1.732 RESID 74 (V): HA 3.530 3.530 3.495 0.035 RESID 74 (V): CA 66.510 66.510 66.357 0.153 RESID 74 (V): CB 32.350 32.350 31.867 0.483 RESID 74 (V): H 7.980 7.980 8.622 -0.642 RESID 75 (R): N 115.600 115.600 117.894 -2.294 RESID 75 (R): HA 3.780 3.780 4.271 -0.491 RESID 75 (R): CA 57.780 57.780 57.854 -0.074 RESID 75 (R): CB 29.070 29.070 29.334 -0.264 RESID 75 (R): H 8.360 8.360 7.960 0.400 RESID 76 (S): N 109.450 109.450 112.070 -2.620 RESID 76 (S): HA 4.290 4.290 4.385 -0.095 RESID 76 (S): CA 58.560 58.560 58.140 0.420 RESID 76 (S): CB 63.860 63.860 63.854 0.006 RESID 76 (S): H 7.160 7.160 7.380 -0.220 RESID 77 (V): N 127.930 127.930 124.496 3.434 RESID 77 (V): HA 3.980 3.980 4.039 -0.059 RESID 77 (V): CA 61.160 61.160 60.139 1.021 RESID 77 (V): CB 32.100 32.100 32.924 -0.824 RESID 77 (V): H 7.350 7.350 7.767 -0.417 RESID 78 (P): HA 3.940 3.940 4.325 -0.385 RESID 78 (P): CA 64.500 64.500 63.562 0.938 RESID 78 (P): CB 31.420 31.420 31.942 -0.522 RESID 79 (Y): N 110.660 110.660 114.702 -4.042 RESID 79 (Y): HA 3.810 3.810 4.092 -0.282 RESID 79 (Y): CA 60.350 60.350 59.142 1.208 RESID 79 (Y): CB 35.570 35.570 36.911 -1.341 RESID 79 (Y): H 7.820 7.820 8.149 -0.329 RESID 80 (V): N 121.530 121.530 119.309 2.221 RESID 80 (V): HA 3.800 3.800 4.011 -0.211 RESID 80 (V): CA 64.720 64.720 61.995 2.725 RESID 80 (V): CB 31.480 31.480 32.494 -1.014 RESID 80 (V): H 7.700 7.700 7.446 0.254 RESID 81 (M): N 126.560 126.560 124.252 2.308 RESID 81 (M): HA 4.550 4.550 4.615 -0.065 RESID 81 (M): CA 55.450 55.450 54.364 1.086 RESID 81 (M): CB 33.710 33.710 33.293 0.417 RESID 81 (M): H 9.140 9.140 8.482 0.658 RESID 82 (G): N 104.840 104.840 104.893 -0.053 RESID 82 (G): CA 44.300 44.300 45.125 -0.825 RESID 82 (G): H 7.170 7.170 7.259 -0.089 RESID 83 (F): N 117.510 117.510 118.107 -0.597 RESID 83 (F): HA 5.530 5.530 5.217 0.313 RESID 83 (F): CA 56.240 56.240 56.956 -0.716 RESID 83 (F): CB 43.050 43.050 43.033 0.017 RESID 83 (F): H 8.540 8.540 8.495 0.045 RESID 84 (V): N 124.460 124.460 122.263 2.197 RESID 84 (V): HA 3.990 3.990 4.136 -0.146 RESID 84 (V): CA 66.380 66.380 62.994 3.386 RESID 84 (V): CB 31.200 31.200 32.520 -1.320 RESID 84 (V): H 8.670 8.670 8.200 0.470 RESID 85 (S): N 125.090 125.090 120.742 4.348 RESID 85 (S): HA 5.290 5.290 4.763 0.527 RESID 85 (S): CA 58.750 58.750 57.926 0.824 RESID 85 (S): CB 67.990 67.990 65.467 2.523 RESID 85 (S): H 8.610 8.610 8.185 0.425 RESID 86 (S): N 115.890 115.890 117.584 -1.694 RESID 86 (S): HA 5.290 5.290 4.643 0.647 RESID 86 (S): CA 57.760 57.760 60.116 -2.356 RESID 86 (S): CB 64.280 64.280 63.701 0.579 RESID 86 (S): H 8.580 8.580 8.932 -0.352 RESID 88 (G): CA 44.930 44.930 44.399 0.531 RESID 89 (Q): N 118.410 118.410 120.236 -1.826 RESID 89 (Q): HA 4.860 4.860 4.030 0.830 RESID 89 (Q): CA 52.360 52.360 56.039 -3.679 RESID 89 (Q): CB 30.650 30.650 28.194 2.457 RESID 89 (Q): H 7.470 7.470 7.921 -0.451 RESID 90 (P): HA 4.520 4.520 4.600 -0.080 RESID 90 (P): CA 62.940 62.940 62.550 0.390 RESID 90 (P): CB 31.710 31.710 32.336 -0.626 RESID 91 (V): N 120.070 120.070 118.239 1.831 RESID 91 (V): HA 4.200 4.200 4.625 -0.425 RESID 91 (V): CA 62.090 62.090 58.082 4.008 RESID 91 (V): CB 33.740 33.740 31.197 2.543 RESID 91 (V): H 8.110 8.110 8.029 0.081 RESID 92 (P): HA 4.420 4.420 4.723 -0.303 RESID 92 (P): CA 61.770 61.770 62.437 -0.667 RESID 92 (P): CB 31.850 31.850 32.554 -0.704 RESID 93 (V): N 123.550 123.550 123.069 0.481 RESID 93 (V): HA 3.930 3.930 3.961 -0.031 RESID 93 (V): CA 62.560 62.560 62.459 0.101 RESID 93 (V): CB 32.400 32.400 32.179 0.221 RESID 93 (V): H 8.790 8.790 8.160 0.630 RESID 94 (K): N 127.710 127.710 127.420 0.290 RESID 94 (K): CA 57.100 57.100 56.657 0.443 RESID 94 (K): CB 33.260 33.260 32.999 0.261 RESID 94 (K): H 8.970 8.970 8.456 0.514 RESID 96 (R): HA 4.090 4.090 4.023 0.067 RESID 96 (R): CA 58.850 58.850 58.538 0.312 RESID 96 (R): CB 30.120 30.120 30.032 0.088 RESID 97 (E): N 115.180 115.180 116.795 -1.615 RESID 97 (E): HA 4.160 4.160 4.104 0.056 RESID 97 (E): CA 58.800 58.800 58.396 0.404 RESID 97 (E): CB 30.040 30.040 29.991 0.049 RESID 97 (E): H 7.040 7.040 8.001 -0.961 RESID 98 (M): N 112.910 112.910 118.648 -5.738 RESID 98 (M): HA 4.650 4.650 4.123 0.527 RESID 98 (M): CA 53.180 53.180 58.237 -5.057 RESID 98 (M): CB 30.440 30.440 32.471 -2.031 RESID 98 (M): H 7.410 7.410 7.865 -0.455 RESID 99 (R): N 120.580 120.580 120.681 -0.101 RESID 99 (R): HA 3.930 3.930 3.944 -0.014 RESID 99 (R): CA 62.380 62.380 61.632 0.748 RESID 99 (R): CB 28.580 28.580 27.834 0.746 RESID 99 (R): H 7.330 7.330 8.470 -1.140 RESID 100 (P): HA 3.870 3.870 4.229 -0.359 RESID 100 (P): CA 65.550 65.550 65.433 0.117 RESID 100 (P): CB 30.480 30.480 31.667 -1.187 RESID 101 (I): N 114.020 114.020 119.044 -5.024 RESID 101 (I): HA 3.250 3.250 4.037 -0.787 RESID 101 (I): CA 62.640 62.640 62.984 -0.344 RESID 101 (I): CB 34.990 34.990 37.311 -2.321 RESID 101 (I): H 6.300 6.300 7.848 -1.548 RESID 102 (L): N 117.890 117.890 120.642 -2.752 RESID 102 (L): HA 3.720 3.720 3.756 -0.036 RESID 102 (L): CA 57.900 57.900 58.734 -0.834 RESID 102 (L): CB 41.350 41.350 41.003 0.347 RESID 102 (L): H 8.050 8.050 8.732 -0.682 RESID 103 (R): N 118.240 118.240 118.484 -0.244 RESID 103 (R): HA 4.420 4.420 3.880 0.540 RESID 103 (R): CA 60.080 60.080 59.359 0.721 RESID 103 (R): CB 30.460 30.460 29.641 0.819 RESID 103 (R): H 8.330 8.330 7.814 0.516 RESID 104 (L): N 121.960 121.960 119.209 2.751 RESID 104 (L): HA 4.100 4.100 4.189 -0.089 RESID 104 (L): CA 58.130 58.130 57.085 1.045 RESID 104 (L): CB 42.470 42.470 42.487 -0.017 RESID 104 (L): H 8.550 8.550 7.377 1.173 RESID 105 (A): N 117.500 117.500 118.106 -0.606 RESID 105 (A): HA 4.480 4.480 4.295 0.185 RESID 105 (A): CA 52.210 52.210 52.500 -0.290 RESID 105 (A): CB 20.010 20.010 19.343 0.667 RESID 105 (A): H 7.810 7.810 8.012 -0.202 RESID 106 (G): N 105.720 105.720 106.615 -0.895 RESID 106 (G): CA 45.840 45.840 45.949 -0.109 RESID 106 (G): H 7.610 7.610 7.575 0.035 RESID 107 (L): N 118.210 118.210 119.018 -0.808 RESID 107 (L): HA 4.420 4.420 4.257 0.163 RESID 107 (L): CA 55.310 55.310 56.065 -0.755 RESID 107 (L): CB 43.160 43.160 42.406 0.754 RESID 107 (L): H 8.140 8.140 8.143 -0.003 RESID 108 (E): N 118.980 118.980 117.956 1.024 RESID 108 (E): HA 4.370 4.370 4.501 -0.131 RESID 108 (E): CA 55.640 55.640 54.998 0.642 RESID 108 (E): CB 33.760 33.760 31.973 1.787 RESID 108 (E): H 7.000 7.000 7.602 -0.602 RESID 109 (E): N 126.820 126.820 121.519 5.301 RESID 109 (E): H 8.650 8.650 8.628 0.022 RESID 110 (Y): N 117.680 117.680 120.570 -2.890 RESID 110 (Y): HA 4.830 4.830 4.859 -0.029 RESID 110 (Y): CA 56.080 56.080 57.104 -1.024 RESID 110 (Y): CB 39.420 39.420 39.293 0.127 RESID 110 (Y): H 7.920 7.920 8.316 -0.396 RESID 111 (E): N 120.850 120.850 121.276 -0.426 RESID 111 (E): HA 4.430 4.430 4.321 0.109 RESID 111 (E): CA 54.840 54.840 55.282 -0.442 RESID 111 (E): CB 31.770 31.770 30.536 1.234 RESID 111 (E): H 8.500 8.500 8.523 -0.023 RESID 112 (E): N 125.130 125.130 119.919 5.211 RESID 112 (E): HA 4.330 4.330 4.558 -0.228 RESID 112 (E): CA 57.150 57.150 55.193 1.957 RESID 112 (E): CB 30.920 30.920 32.087 -1.167 RESID 112 (E): H 8.660 8.660 8.363 0.297 RESID 113 (K): N 125.310 125.310 121.228 4.082 RESID 113 (K): HA 4.540 4.540 4.053 0.487 RESID 113 (K): CA 55.470 55.470 57.124 -1.654 RESID 113 (K): CB 33.290 33.290 31.041 2.249 RESID 113 (K): H 8.600 8.600 8.793 -0.193 RESID 114 (K): N 120.070 120.070 121.456 -1.386 RESID 114 (K): HA 4.290 4.290 4.100 0.190 RESID 114 (K): CA 56.700 56.700 58.364 -1.664 RESID 114 (K): CB 33.650 33.650 32.926 0.724 RESID 114 (K): H 7.670 7.670 8.596 -0.926 RESID 115 (K): N 123.550 123.550 118.114 5.436 RESID 115 (K): HA 4.700 4.700 4.723 -0.023 RESID 115 (K): CA 53.880 53.880 52.429 1.451 RESID 115 (K): CB 33.340 33.340 32.222 1.118 RESID 115 (K): H 8.650 8.650 7.893 0.757 RESID 116 (P): HA 4.620 4.620 4.364 0.256 RESID 116 (P): CA 63.190 63.190 63.353 -0.164 RESID 116 (P): CB 33.720 33.720 31.971 1.749 RESID 117 (V): N 123.520 123.520 121.174 2.346 RESID 117 (V): HA 4.890 4.890 4.004 0.886 RESID 117 (V): CA 58.080 58.080 61.591 -3.511 RESID 117 (V): CB 34.620 34.620 31.840 2.780 RESID 117 (V): H 8.240 8.240 7.646 0.594 RESID 118 (K): N 126.560 126.560 126.736 -0.176 RESID 118 (K): HA 4.500 4.500 4.317 0.183 RESID 118 (K): CA 55.410 55.410 56.556 -1.146 RESID 118 (K): CB 33.540 33.540 33.309 0.231 RESID 118 (K): H 9.140 9.140 8.330 0.810 RESID 119 (V): N 119.320 119.320 119.775 -0.455 RESID 119 (V): HA 4.150 4.150 4.356 -0.206 RESID 119 (V): CA 62.170 62.170 61.692 0.478 RESID 119 (V): CB 33.410 33.410 33.958 -0.548 RESID 119 (V): H 7.850 7.850 8.396 -0.546 RESID 120 (E): N 122.780 122.780 123.189 -0.409 RESID 120 (E): HA 4.280 4.280 5.025 -0.745 RESID 120 (E): CA 56.130 56.130 55.011 1.119 RESID 120 (E): CB 30.150 30.150 32.641 -2.491 RESID 120 (E): H 8.250 8.250 8.551 -0.301 RESID 121 (L): N 124.100 124.100 119.273 4.827 RESID 121 (L): HA 4.220 4.220 4.232 -0.012 RESID 121 (L): CA 55.410 55.410 54.551 0.859 RESID 121 (L): CB 42.390 42.390 43.416 -1.026 RESID 121 (L): H 8.150 8.150 8.374 -0.224 RESID 122 (G): CA 45.750 45.750 45.510 0.240 RESID 123 (F): N 117.520 117.520 119.129 -1.609 RESID 123 (F): HA 4.700 4.700 5.081 -0.381 RESID 123 (F): CA 57.200 57.200 54.101 3.099 RESID 123 (F): CB 42.130 42.130 41.181 0.949 RESID 123 (F): H 7.140 7.140 6.861 0.279 RESID 124 (K): N 120.210 120.210 120.315 -0.105 RESID 124 (K): HA 4.590 4.590 4.649 -0.059 RESID 124 (K): CA 54.380 54.380 54.398 -0.017 RESID 124 (K): CB 35.890 35.890 36.285 -0.395 RESID 124 (K): H 8.910 8.910 8.149 0.761 RESID 125 (V): N 120.870 120.870 118.778 2.092 RESID 125 (V): HA 3.260 3.260 3.803 -0.543 RESID 125 (V): CA 65.800 65.800 63.627 2.173 RESID 125 (V): CB 31.390 31.390 31.027 0.363 RESID 125 (V): H 8.280 8.280 8.422 -0.142 RESID 126 (G): N 116.260 116.260 115.962 0.298 RESID 126 (G): CA 44.670 44.670 45.130 -0.460 RESID 126 (G): H 8.930 8.930 9.437 -0.507 RESID 127 (D): N 121.210 121.210 122.276 -1.066 RESID 127 (D): HA 4.640 4.640 4.536 0.104 RESID 127 (D): CA 55.500 55.500 55.676 -0.176 RESID 127 (D): CB 41.760 41.760 41.437 0.323 RESID 127 (D): H 7.970 7.970 7.749 0.221 RESID 128 (M): N 120.470 120.470 119.781 0.689 RESID 128 (M): HA 5.190 5.190 4.603 0.587 RESID 128 (M): CA 54.540 54.540 55.261 -0.721 RESID 128 (M): CB 33.620 33.620 34.324 -0.704 RESID 128 (M): H 8.650 8.650 8.159 0.491 RESID 129 (V): N 114.560 114.560 120.535 -5.975 RESID 129 (V): HA 5.110 5.110 4.742 0.368 RESID 129 (V): CA 58.300 58.300 59.506 -1.206 RESID 129 (V): CB 35.920 35.920 35.524 0.396 RESID 129 (V): H 8.880 8.880 9.029 -0.149 RESID 130 (K): N 120.350 120.350 124.321 -3.971 RESID 130 (K): HA 4.740 4.740 4.830 -0.090 RESID 130 (K): CA 54.570 54.570 54.970 -0.400 RESID 130 (K): CB 34.950 34.950 35.122 -0.172 RESID 130 (K): H 9.050 9.050 8.166 0.884 RESID 131 (I): N 127.180 127.180 124.036 3.144 RESID 131 (I): HA 4.330 4.330 3.965 0.365 RESID 131 (I): CA 62.590 62.590 62.868 -0.278 RESID 131 (I): CB 37.370 37.370 39.299 -1.929 RESID 131 (I): H 8.980 8.980 9.066 -0.086 RESID 132 (I): N 120.530 120.530 115.247 5.283 RESID 132 (I): HA 4.770 4.770 4.712 0.058 RESID 132 (I): CA 60.670 60.670 60.595 0.075 RESID 132 (I): CB 39.030 39.030 39.799 -0.769 RESID 132 (I): H 8.670 8.670 8.082 0.588 RESID 133 (S): N 112.190 112.190 115.822 -3.632 RESID 133 (S): HA 4.910 4.910 4.723 0.187 RESID 133 (S): CA 56.580 56.580 58.054 -1.474 RESID 133 (S): CB 64.760 64.760 66.234 -1.474 RESID 133 (S): H 7.250 7.250 7.636 -0.386 RESID 134 (G): N 111.110 111.110 112.149 -1.039 RESID 134 (G): CA 44.850 44.850 44.782 0.068 RESID 134 (G): H 9.220 9.220 8.421 0.799 RESID 135 (P): HA 3.380 3.380 3.717 -0.337 RESID 135 (P): CA 65.420 65.420 64.445 0.975 RESID 135 (P): CB 31.410 31.410 31.625 -0.215 RESID 136 (F): N 111.160 111.160 115.530 -4.370 RESID 136 (F): HA 4.000 4.000 4.765 -0.765 RESID 136 (F): CA 58.190 58.190 56.074 2.116 RESID 136 (F): CB 38.040 38.040 38.637 -0.597 RESID 136 (F): H 8.850 8.850 7.962 0.888 RESID 137 (E): N 120.490 120.490 121.102 -0.612 RESID 137 (E): HA 3.360 3.360 4.047 -0.687 RESID 137 (E): CA 58.850 58.850 58.735 0.115 RESID 137 (E): CB 30.110 30.110 29.829 0.281 RESID 137 (E): H 7.020 7.020 7.372 -0.352 RESID 138 (D): N 120.360 120.360 118.442 1.918 RESID 138 (D): HA 2.960 2.960 4.360 -1.400 RESID 138 (D): CA 58.280 58.280 55.812 2.468 RESID 138 (D): CB 40.260 40.260 39.035 1.225 RESID 138 (D): H 9.180 9.180 8.458 0.722 RESID 139 (F): N 120.410 120.410 120.175 0.235 RESID 139 (F): HA 4.500 4.500 4.713 -0.212 RESID 139 (F): CA 59.230 59.230 56.400 2.830 RESID 139 (F): CB 39.830 39.830 42.297 -2.467 RESID 139 (F): H 8.550 8.550 7.618 0.932 RESID 140 (A): N 121.810 121.810 128.779 -6.969 RESID 140 (A): HA 5.450 5.450 4.432 1.018 RESID 140 (A): CA 50.380 50.380 51.939 -1.559 RESID 140 (A): CB 21.920 21.920 19.882 2.038 RESID 140 (A): H 8.300 8.300 8.793 -0.493 RESID 141 (G): N 105.320 105.320 109.142 -3.822 RESID 141 (G): CA 45.850 45.850 44.482 1.368 RESID 141 (G): H 8.760 8.760 8.892 -0.132 RESID 142 (V): N 117.750 117.750 119.660 -1.910 RESID 142 (V): HA 4.950 4.950 4.743 0.207 RESID 142 (V): CA 59.900 59.900 60.388 -0.488 RESID 142 (V): CB 35.140 35.140 34.950 0.190 RESID 142 (V): H 7.710 7.710 8.064 -0.354 RESID 143 (I): N 125.750 125.750 128.048 -2.298 RESID 143 (I): HA 3.830 3.830 4.192 -0.362 RESID 143 (I): CA 63.850 63.850 60.816 3.034 RESID 143 (I): CB 38.010 38.010 35.638 2.373 RESID 143 (I): H 8.950 8.950 9.048 -0.098 RESID 144 (K): N 129.890 129.890 128.771 1.119 RESID 144 (K): HA 4.550 4.550 4.329 0.221 RESID 144 (K): CA 55.470 55.470 56.545 -1.075 RESID 144 (K): CB 33.700 33.700 34.155 -0.455 RESID 144 (K): H 9.460 9.460 9.118 0.342 RESID 145 (E): N 116.400 116.400 117.197 -0.797 RESID 145 (E): HA 4.510 4.510 4.534 -0.024 RESID 145 (E): CA 55.370 55.370 55.338 0.032 RESID 145 (E): CB 34.530 34.530 34.010 0.520 RESID 145 (E): H 7.690 7.690 7.777 -0.087 RESID 146 (I): N 121.680 121.680 121.167 0.513 RESID 146 (I): HA 4.390 4.390 4.439 -0.049 RESID 146 (I): CA 61.130 61.130 59.750 1.380 RESID 146 (I): CB 41.670 41.670 40.313 1.357 RESID 146 (I): H 8.600 8.600 8.667 -0.067 RESID 147 (D): N 126.170 126.170 128.634 -2.464 RESID 147 (D): HA 5.280 5.280 5.195 0.085 RESID 147 (D): CA 50.150 50.150 50.928 -0.778 RESID 147 (D): CB 42.160 42.160 42.400 -0.240 RESID 147 (D): H 8.750 8.750 8.574 0.176 RESID 148 (P): HA 4.280 4.280 4.421 -0.141 RESID 148 (P): CA 64.430 64.430 63.089 1.341 RESID 148 (P): CB 32.390 32.390 32.553 -0.164 RESID 149 (E): N 118.410 118.410 114.806 3.604 RESID 149 (E): HA 4.200 4.200 4.062 0.138 RESID 149 (E): CA 59.100 59.100 58.285 0.815 RESID 149 (E): CB 29.750 29.750 28.520 1.230 RESID 149 (E): H 8.040 8.040 8.937 -0.897 RESID 150 (R): N 116.020 116.020 118.103 -2.083 RESID 150 (R): HA 4.290 4.290 4.544 -0.254 RESID 150 (R): CA 56.190 56.190 55.527 0.663 RESID 150 (R): CB 30.960 30.960 31.715 -0.755 RESID 150 (R): H 7.280 7.280 7.620 -0.340 RESID 151 (Q): N 114.990 114.990 116.223 -1.233 RESID 151 (Q): HA 3.590 3.590 3.977 -0.387 RESID 151 (Q): CA 57.040 57.040 56.458 0.582 RESID 151 (Q): CB 26.010 26.010 26.245 -0.235 RESID 151 (Q): H 7.890 7.890 8.163 -0.273 RESID 152 (E): N 113.990 113.990 119.205 -5.215 RESID 152 (E): HA 5.040 5.040 4.886 0.154 RESID 152 (E): CA 53.950 53.950 54.586 -0.636 RESID 152 (E): CB 35.060 35.060 33.913 1.147 RESID 152 (E): H 7.340 7.340 7.609 -0.269 RESID 153 (L): N 121.100 121.100 125.087 -3.987 RESID 153 (L): HA 4.830 4.830 4.731 0.099 RESID 153 (L): CA 52.880 52.880 53.502 -0.622 RESID 153 (L): CB 45.660 45.660 44.507 1.153 RESID 153 (L): H 9.300 9.300 8.205 1.095 RESID 154 (K): N 121.320 121.320 124.156 -2.836 RESID 154 (K): HA 4.940 4.940 4.899 0.041 RESID 154 (K): CA 55.500 55.500 55.334 0.166 RESID 154 (K): CB 34.010 34.010 34.540 -0.530 RESID 154 (K): H 8.460 8.460 8.888 -0.428 RESID 155 (V): N 127.860 127.860 124.769 3.091 RESID 155 (V): HA 4.550 4.550 5.159 -0.609 RESID 155 (V): CA 59.870 59.870 58.765 1.105 RESID 155 (V): CB 34.630 34.630 36.154 -1.524 RESID 155 (V): H 9.180 9.180 8.173 1.007 RESID 156 (N): N 125.400 125.400 125.746 -0.346 RESID 156 (N): HA 5.160 5.160 5.185 -0.025 RESID 156 (N): CA 51.840 51.840 52.627 -0.787 RESID 156 (N): CB 39.030 39.030 40.065 -1.035 RESID 156 (N): H 8.780 8.780 8.784 -0.004 RESID 157 (V): N 124.660 124.660 124.213 0.447 RESID 157 (V): HA 4.550 4.550 4.442 0.108 RESID 157 (V): CA 60.210 60.210 59.819 0.390 RESID 157 (V): CB 34.310 34.310 35.156 -0.846 RESID 157 (V): H 8.640 8.640 8.857 -0.217 RESID 158 (T): N 122.050 122.050 125.283 -3.233 RESID 158 (T): HA 4.910 4.910 5.100 -0.190 RESID 158 (T): CA 62.610 62.610 62.671 -0.061 RESID 158 (T): CB 68.790 68.790 68.592 0.198 RESID 158 (T): H 8.940 8.940 8.776 0.164 RESID 159 (I): N 126.810 126.810 124.401 2.409 RESID 159 (I): HA 4.400 4.400 4.430 -0.030 RESID 159 (I): CA 60.610 60.610 60.538 0.072 RESID 159 (I): CB 40.440 40.440 40.474 -0.034 RESID 159 (I): H 8.650 8.650 8.293 0.357 RESID 160 (F): N 124.300 124.300 123.510 0.790 RESID 160 (F): HA 4.510 4.510 4.200 0.310 RESID 160 (F): CA 57.650 57.650 58.417 -0.767 RESID 160 (F): CB 37.160 37.160 36.620 0.540 RESID 160 (F): H 8.820 8.820 8.703 0.117 RESID 161 (G): N 103.930 103.930 104.522 -0.592 RESID 161 (G): CA 45.840 45.840 45.605 0.235 RESID 161 (G): H 8.770 8.770 8.786 -0.016 RESID 162 (R): N 120.370 120.370 119.390 0.980 RESID 162 (R): HA 4.800 4.800 4.659 0.141 RESID 162 (R): CA 54.440 54.440 54.502 -0.062 RESID 162 (R): CB 33.230 33.230 33.305 -0.075 RESID 162 (R): H 8.130 8.130 7.829 0.301 RESID 163 (E): N 124.060 124.060 122.183 1.877 RESID 163 (E): HA 4.630 4.630 4.894 -0.264 RESID 163 (E): CA 57.060 57.060 55.604 1.456 RESID 163 (E): CB 30.500 30.500 31.079 -0.579 RESID 163 (E): H 8.570 8.570 8.612 -0.042 RESID 164 (T): N 124.450 124.450 122.061 2.389 RESID 164 (T): HA 4.760 4.760 4.738 0.022 RESID 164 (T): CA 59.940 59.940 59.745 0.195 RESID 164 (T): CB 72.470 72.470 70.351 2.119 RESID 164 (T): H 9.240 9.240 8.746 0.494 RESID 165 (P): HA 4.990 4.990 4.738 0.252 RESID 165 (P): CA 61.870 61.870 62.502 -0.632 RESID 165 (P): CB 32.190 32.190 32.240 -0.050 RESID 166 (V): N 123.880 123.880 122.100 1.780 RESID 166 (V): HA 3.980 3.980 4.312 -0.332 RESID 166 (V): CA 61.220 61.220 58.526 2.693 RESID 166 (V): CB 34.640 34.640 35.428 -0.788 RESID 166 (V): H 9.080 9.080 9.016 0.064 RESID 167 (V): N 126.090 126.090 121.515 4.575 RESID 167 (V): HA 4.800 4.800 4.280 0.520 RESID 167 (V): CA 62.160 62.160 59.758 2.402 RESID 167 (V): CB 31.990 31.990 30.919 1.071 RESID 167 (V): H 8.090 8.090 8.164 -0.074 RESID 168 (L): N 129.390 129.390 125.022 4.368 RESID 168 (L): HA 4.820 4.820 4.704 0.116 RESID 168 (L): CA 53.320 53.320 53.138 0.182 RESID 168 (L): CB 45.750 45.750 45.202 0.548 RESID 168 (L): H 8.910 8.910 7.749 1.161 RESID 169 (H): N 122.080 122.080 118.286 3.794 RESID 169 (H): HA 4.960 4.960 4.671 0.289 RESID 169 (H): CA 57.680 57.680 56.076 1.604 RESID 169 (H): CB 32.810 32.810 30.800 2.010 RESID 169 (H): H 9.530 9.530 8.515 1.015 RESID 170 (V): N 120.580 120.580 124.466 -3.886 RESID 170 (V): HA 3.640 3.640 3.596 0.044 RESID 170 (V): CA 65.250 65.250 65.764 -0.514 RESID 170 (V): CB 31.630 31.630 31.932 -0.302 RESID 170 (V): H 7.340 7.340 8.035 -0.695 RESID 171 (S): N 115.320 115.320 112.200 3.120 RESID 171 (S): HA 4.460 4.460 4.278 0.182 RESID 171 (S): CA 60.240 60.240 60.078 0.162 RESID 171 (S): CB 64.180 64.180 62.866 1.314 RESID 171 (S): H 8.680 8.680 8.572 0.108 RESID 172 (E): N 119.030 119.030 120.322 -1.292 RESID 172 (E): HA 4.300 4.300 4.564 -0.264 RESID 172 (E): CA 57.180 57.180 56.724 0.457 RESID 172 (E): CB 31.500 31.500 30.445 1.055 RESID 172 (E): H 8.290 8.290 8.246 0.044 RESID 173 (V): N 108.830 108.830 116.405 -7.575 RESID 173 (V): HA 5.510 5.510 4.413 1.097 RESID 173 (V): CA 58.440 58.440 60.616 -2.176 RESID 173 (V): CB 36.250 36.250 36.373 -0.123 RESID 173 (V): H 7.240 7.240 7.382 -0.142 RESID 174 (E): N 118.050 118.050 120.053 -2.003 RESID 174 (E): HA 4.810 4.810 4.735 0.075 RESID 174 (E): CA 54.810 54.810 54.288 0.522 RESID 174 (E): CB 34.430 34.430 33.913 0.516 RESID 174 (E): H 8.900 8.900 8.578 0.322 RESID 175 (K): N 124.160 124.160 123.493 0.667 RESID 175 (K): HA 4.460 4.460 4.435 0.025 RESID 175 (K): CA 58.020 58.020 55.598 2.422 RESID 175 (K): CB 33.560 33.560 32.276 1.284 RESID 175 (K): H 8.960 8.960 8.864 0.096 RESID 176 (I): N 124.620 124.620 118.291 6.329 RESID 176 (I): HA 4.220 4.220 3.851 0.369 RESID 176 (I): CA 61.780 61.780 61.704 0.076 RESID 176 (I): CB 39.030 39.030 36.699 2.331 RESID 176 (I): H 8.140 8.140 8.134 0.006 N HA C CA CB H RESID 5 (K): ----- -0.259 ----- 1.139 0.451 ----- RESID 6 (K): 2.859 0.053 ----- -0.130 0.419 0.033 RESID 7 (W): 1.347 0.061 ----- 0.885 0.124 0.153 RESID 8 (Y): -0.983 -0.330 ----- 0.909 -0.400 -0.057 RESID 9 (I): -1.529 -1.082 ----- 0.504 -0.615 0.123 RESID 10 (V): 1.025 0.091 ----- 0.336 -0.954 0.507 RESID 11 (L): -2.350 0.083 ----- -0.360 1.930 -0.494 RESID 12 (T): 5.274 0.121 ----- -0.696 -0.690 0.580 RESID 13 (M): -0.735 -0.441 ----- 0.782 -0.332 -0.668 RESID 14 (S): ----- -0.016 ----- 0.107 -0.671 ----- RESID 15 (G): 3.655 ----- ----- 0.158 ----- 0.565 RESID 16 (Y): -0.105 -0.114 ----- -0.207 -1.039 -0.672 RESID 17 (E): 1.325 -0.184 ----- 1.760 0.121 1.893 RESID 18 (E): -0.972 -0.232 ----- 1.500 -0.260 0.225 RESID 19 (K): 0.253 0.187 ----- -0.663 -0.539 -0.443 RESID 20 (V): 0.637 -0.099 ----- 1.753 0.493 -0.251 RESID 21 (K): -0.477 -0.050 ----- 0.584 1.313 -0.634 RESID 22 (E): -1.310 0.166 ----- -0.275 0.434 0.409 RESID 23 (N): -1.801 0.012 ----- -0.731 0.452 0.179 RESID 24 (I): 0.178 0.126 ----- 0.783 0.418 0.250 RESID 25 (E): -0.717 0.002 ----- 0.725 -0.047 0.379 RESID 26 (K): -0.735 0.050 ----- 0.024 -0.007 0.933 RESID 27 (K): 1.130 0.129 ----- -0.083 0.428 -0.339 RESID 28 (V): 3.834 -0.173 ----- 0.646 0.117 0.727 RESID 29 (E): -1.582 0.052 ----- -0.089 0.495 0.007 RESID 30 (A): 0.214 0.067 ----- 0.182 0.237 0.396 RESID 31 (T): -4.361 0.105 ----- 0.607 1.948 0.446 RESID 32 (G): ----- ----- ----- 0.742 ----- ----- RESID 33 (I): -1.387 0.141 ----- 2.124 1.901 -0.051 RESID 34 (K): -1.887 -0.095 ----- -0.180 0.245 -0.134 RESID 35 (N): ----- -0.242 ----- 0.775 -0.109 ----- RESID 36 (L): -0.977 -0.135 ----- 0.245 0.140 0.138 RESID 37 (V): -1.004 -0.116 ----- 0.004 1.140 0.054 RESID 38 (G): 1.570 ----- ----- 0.794 ----- -0.030 RESID 39 (R): 6.416 -0.354 ----- 1.630 0.432 0.620 RESID 40 (I): -6.145 0.834 ----- -0.326 2.258 -0.685 RESID 41 (V): -0.602 0.063 ----- 0.476 0.646 0.157 RESID 42 (I): 3.159 0.294 ----- 0.295 -0.452 0.055 RESID 43 (P): ----- 0.000 ----- -0.565 -0.271 ----- RESID 44 (I): 3.818 0.684 ----- -1.929 3.120 0.860 RESID 45 (R): -3.279 -0.045 ----- 0.436 0.717 -0.016 RESID 52 (S): ----- 0.005 ----- 0.793 0.683 ----- RESID 53 (E): -2.150 -0.007 ----- 0.112 0.074 -0.205 RESID 54 (K): 2.911 0.440 ----- -0.397 1.139 -0.177 RESID 55 (L): 3.327 0.111 ----- 0.898 1.551 -0.445 RESID 56 (F): 1.489 0.012 ----- -0.025 -0.615 1.553 RESID 57 (P): ----- -0.116 ----- 1.077 -0.529 ----- RESID 58 (G): 4.340 ----- ----- -0.613 ----- 2.091 RESID 59 (Y): -2.590 0.384 ----- -2.411 -0.533 0.325 RESID 60 (V): -0.972 0.232 ----- 1.730 -0.569 0.553 RESID 61 (F): 3.237 -0.496 ----- 3.087 -0.820 0.417 RESID 62 (V): 7.067 0.154 ----- 1.223 -0.252 0.043 RESID 63 (E): 6.258 -0.226 ----- -1.023 -0.766 0.399 RESID 64 (M): -2.062 -0.186 ----- 1.407 -2.056 0.754 RESID 65 (I): 4.519 -0.501 ----- 0.437 -1.334 -0.224 RESID 66 (M): -1.024 0.366 ----- -3.708 -3.244 -0.745 RESID 67 (N): 2.501 -0.178 ----- -1.518 -2.015 -0.490 RESID 68 (D): ----- -0.141 ----- 0.808 -0.184 ----- RESID 69 (E): 0.145 -0.195 ----- 1.549 -0.318 -0.621 RESID 70 (A): 0.378 -0.377 ----- 0.707 2.171 0.844 RESID 71 (Y): -2.670 -0.077 ----- 0.182 0.237 -0.222 RESID 72 (N): -1.140 0.024 ----- 1.243 0.450 0.270 RESID 73 (F): 0.962 -0.231 ----- 0.709 -0.277 0.534 RESID 74 (V): -1.732 0.035 ----- 0.153 0.483 -0.642 RESID 75 (R): -2.294 -0.491 ----- -0.074 -0.264 0.400 RESID 76 (S): -2.620 -0.095 ----- 0.420 0.006 -0.220 RESID 77 (V): 3.434 -0.059 ----- 1.021 -0.824 -0.417 RESID 78 (P): ----- -0.385 ----- 0.938 -0.522 ----- RESID 79 (Y): -4.042 -0.282 ----- 1.208 -1.341 -0.329 RESID 80 (V): 2.221 -0.211 ----- 2.725 -1.014 0.254 RESID 81 (M): 2.308 -0.065 ----- 1.086 0.417 0.658 RESID 82 (G): -0.053 ----- ----- -0.825 ----- -0.089 RESID 83 (F): -0.597 0.313 ----- -0.716 0.017 0.045 RESID 84 (V): 2.197 -0.146 ----- 3.386 -1.320 0.470 RESID 85 (S): 4.348 0.527 ----- 0.824 2.523 0.425 RESID 86 (S): -1.694 0.647 ----- -2.356 0.579 -0.352 RESID 88 (G): ----- ----- ----- 0.531 ----- ----- RESID 89 (Q): -1.826 0.830 ----- -3.679 2.457 -0.451 RESID 90 (P): ----- -0.080 ----- 0.390 -0.626 ----- RESID 91 (V): 1.831 -0.425 ----- 4.008 2.543 0.081 RESID 92 (P): ----- -0.303 ----- -0.667 -0.704 ----- RESID 93 (V): 0.481 -0.031 ----- 0.101 0.221 0.630 RESID 94 (K): 0.290 ----- ----- 0.443 0.261 0.514 RESID 96 (R): ----- 0.067 ----- 0.312 0.088 ----- RESID 97 (E): -1.615 0.056 ----- 0.404 0.049 -0.961 RESID 98 (M): -5.738 0.527 ----- -5.057 -2.031 -0.455 RESID 99 (R): -0.101 -0.014 ----- 0.748 0.746 -1.140 RESID 100 (P): ----- -0.359 ----- 0.117 -1.187 ----- RESID 101 (I): -5.024 -0.787 ----- -0.344 -2.321 -1.548 RESID 102 (L): -2.752 -0.036 ----- -0.834 0.347 -0.682 RESID 103 (R): -0.244 0.540 ----- 0.721 0.819 0.516 RESID 104 (L): 2.751 -0.089 ----- 1.045 -0.017 1.173 RESID 105 (A): -0.606 0.185 ----- -0.290 0.667 -0.202 RESID 106 (G): -0.895 ----- ----- -0.109 ----- 0.035 RESID 107 (L): -0.808 0.163 ----- -0.755 0.754 -0.003 RESID 108 (E): 1.024 -0.131 ----- 0.642 1.787 -0.602 RESID 109 (E): 5.301 ----- ----- ----- ----- 0.022 RESID 110 (Y): -2.890 -0.029 ----- -1.024 0.127 -0.396 RESID 111 (E): -0.426 0.109 ----- -0.442 1.234 -0.023 RESID 112 (E): 5.211 -0.228 ----- 1.957 -1.167 0.297 RESID 113 (K): 4.082 0.487 ----- -1.654 2.249 -0.193 RESID 114 (K): -1.386 0.190 ----- -1.664 0.724 -0.926 RESID 115 (K): 5.436 -0.023 ----- 1.451 1.118 0.757 RESID 116 (P): ----- 0.256 ----- -0.164 1.749 ----- RESID 117 (V): 2.346 0.886 ----- -3.511 2.780 0.594 RESID 118 (K): -0.176 0.183 ----- -1.146 0.231 0.810 RESID 119 (V): -0.455 -0.206 ----- 0.478 -0.548 -0.546 RESID 120 (E): -0.409 -0.745 ----- 1.119 -2.491 -0.301 RESID 121 (L): 4.827 -0.012 ----- 0.859 -1.026 -0.224 RESID 122 (G): ----- ----- ----- 0.240 ----- ----- RESID 123 (F): -1.609 -0.381 ----- 3.099 0.949 0.279 RESID 124 (K): -0.105 -0.059 ----- -0.017 -0.395 0.761 RESID 125 (V): 2.092 -0.543 ----- 2.173 0.363 -0.142 RESID 126 (G): 0.298 ----- ----- -0.460 ----- -0.507 RESID 127 (D): -1.066 0.104 ----- -0.176 0.323 0.221 RESID 128 (M): 0.689 0.587 ----- -0.721 -0.704 0.491 RESID 129 (V): -5.975 0.368 ----- -1.206 0.396 -0.149 RESID 130 (K): -3.971 -0.090 ----- -0.400 -0.172 0.884 RESID 131 (I): 3.144 0.365 ----- -0.278 -1.929 -0.086 RESID 132 (I): 5.283 0.058 ----- 0.075 -0.769 0.588 RESID 133 (S): -3.632 0.187 ----- -1.474 -1.474 -0.386 RESID 134 (G): -1.039 ----- ----- 0.068 ----- 0.799 RESID 135 (P): ----- -0.337 ----- 0.975 -0.215 ----- RESID 136 (F): -4.370 -0.765 ----- 2.116 -0.597 0.888 RESID 137 (E): -0.612 -0.687 ----- 0.115 0.281 -0.352 RESID 138 (D): 1.918 -1.400 ----- 2.468 1.225 0.722 RESID 139 (F): 0.235 -0.212 ----- 2.830 -2.467 0.932 RESID 140 (A): -6.969 1.018 ----- -1.559 2.038 -0.493 RESID 141 (G): -3.822 ----- ----- 1.368 ----- -0.132 RESID 142 (V): -1.910 0.207 ----- -0.488 0.190 -0.354 RESID 143 (I): -2.298 -0.362 ----- 3.034 2.373 -0.098 RESID 144 (K): 1.119 0.221 ----- -1.075 -0.455 0.342 RESID 145 (E): -0.797 -0.024 ----- 0.032 0.520 -0.087 RESID 146 (I): 0.513 -0.049 ----- 1.380 1.357 -0.067 RESID 147 (D): -2.464 0.085 ----- -0.778 -0.240 0.176 RESID 148 (P): ----- -0.141 ----- 1.341 -0.164 ----- RESID 149 (E): 3.604 0.138 ----- 0.815 1.230 -0.897 RESID 150 (R): -2.083 -0.254 ----- 0.663 -0.755 -0.340 RESID 151 (Q): -1.233 -0.387 ----- 0.582 -0.235 -0.273 RESID 152 (E): -5.215 0.154 ----- -0.636 1.147 -0.269 RESID 153 (L): -3.987 0.099 ----- -0.622 1.153 1.095 RESID 154 (K): -2.836 0.041 ----- 0.166 -0.530 -0.428 RESID 155 (V): 3.091 -0.609 ----- 1.105 -1.524 1.007 RESID 156 (N): -0.346 -0.025 ----- -0.787 -1.035 -0.004 RESID 157 (V): 0.447 0.108 ----- 0.390 -0.846 -0.217 RESID 158 (T): -3.233 -0.190 ----- -0.061 0.198 0.164 RESID 159 (I): 2.409 -0.030 ----- 0.072 -0.034 0.357 RESID 160 (F): 0.790 0.310 ----- -0.767 0.540 0.117 RESID 161 (G): -0.592 ----- ----- 0.235 ----- -0.016 RESID 162 (R): 0.980 0.141 ----- -0.062 -0.075 0.301 RESID 163 (E): 1.877 -0.264 ----- 1.456 -0.579 -0.042 RESID 164 (T): 2.389 0.022 ----- 0.195 2.119 0.494 RESID 165 (P): ----- 0.252 ----- -0.632 -0.050 ----- RESID 166 (V): 1.780 -0.332 ----- 2.693 -0.788 0.064 RESID 167 (V): 4.575 0.520 ----- 2.402 1.071 -0.074 RESID 168 (L): 4.368 0.116 ----- 0.182 0.548 1.161 RESID 169 (H): 3.794 0.289 ----- 1.604 2.010 1.015 RESID 170 (V): -3.886 0.044 ----- -0.514 -0.302 -0.695 RESID 171 (S): 3.120 0.182 ----- 0.162 1.314 0.108 RESID 172 (E): -1.292 -0.264 ----- 0.457 1.055 0.044 RESID 173 (V): -7.575 1.097 ----- -2.176 -0.123 -0.142 RESID 174 (E): -2.003 0.075 ----- 0.522 0.516 0.322 RESID 175 (K): 0.667 0.025 ----- 2.422 1.284 0.096 RESID 176 (I): 6.329 0.369 ----- 0.076 2.331 0.006 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 145 Average Difference: -0.128 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 174 Average Difference: -0.008 +/- 0.380 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: 1.334 ppm Count: 164 Average Difference: -0.269 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 152 Average Difference: -0.162 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 145 Average Difference: -0.097 +/- 0.566 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.082 0.218 RESID 2 (A): CA 52.580 52.580 54.287 -1.707 RESID 2 (A): CB 19.520 19.520 18.630 0.890 RESID 5 (K): HA 4.020 4.020 4.490 -0.470 RESID 5 (K): CA 57.010 57.010 55.219 1.790 RESID 5 (K): CB 34.070 34.070 34.966 -0.896 RESID 6 (K): N 121.780 121.780 118.883 2.897 RESID 6 (K): HA 4.610 4.610 4.638 -0.028 RESID 6 (K): CA 54.380 54.380 53.616 0.764 RESID 6 (K): CB 36.280 36.280 35.908 0.371 RESID 6 (K): H 8.200 8.200 7.963 0.237 RESID 7 (W): N 119.830 119.830 119.224 0.606 RESID 7 (W): HA 5.050 5.050 5.128 -0.078 RESID 7 (W): CA 57.360 57.360 56.474 0.886 RESID 7 (W): CB 31.110 31.110 30.683 0.427 RESID 7 (W): H 8.560 8.560 8.454 0.106 RESID 8 (Y): N 119.950 119.950 120.312 -0.362 RESID 8 (Y): HA 4.730 4.730 5.038 -0.308 RESID 8 (Y): CA 57.200 57.200 56.266 0.935 RESID 8 (Y): CB 42.050 42.050 42.306 -0.256 RESID 8 (Y): H 9.240 9.240 9.418 -0.178 RESID 9 (I): N 119.610 119.610 121.116 -1.506 RESID 9 (I): HA 4.100 4.100 5.002 -0.902 RESID 9 (I): CA 61.320 61.320 61.122 0.198 RESID 9 (I): CB 38.620 38.620 38.500 0.120 RESID 9 (I): H 9.270 9.270 9.072 0.198 RESID 10 (V): N 128.380 128.380 128.016 0.364 RESID 10 (V): HA 3.800 3.800 4.404 -0.604 RESID 10 (V): CA 61.420 61.420 62.768 -1.348 RESID 10 (V): CB 32.900 32.900 33.164 -0.265 RESID 10 (V): H 9.000 9.000 8.913 0.087 RESID 11 (L): N 125.330 125.330 127.176 -1.846 RESID 11 (L): HA 5.080 5.080 5.001 0.079 RESID 11 (L): CA 53.040 53.040 53.750 -0.710 RESID 11 (L): CB 44.240 44.240 42.672 1.567 RESID 11 (L): H 8.190 8.190 8.733 -0.543 RESID 12 (T): N 116.620 116.620 115.405 1.215 RESID 12 (T): HA 4.750 4.750 4.682 0.068 RESID 12 (T): CA 59.740 59.740 60.630 -0.890 RESID 12 (T): CB 70.740 70.740 70.708 0.032 RESID 12 (T): H 9.150 9.150 8.389 0.761 RESID 13 (M): N 120.640 120.640 121.280 -0.640 RESID 13 (M): HA 4.380 4.380 4.892 -0.512 RESID 13 (M): CA 55.650 55.650 54.902 0.748 RESID 13 (M): CB 33.480 33.480 34.918 -1.438 RESID 13 (M): H 8.280 8.280 8.823 -0.543 RESID 14 (S): HA 4.240 4.240 4.181 0.059 RESID 14 (S): CA 60.050 60.050 60.367 -0.317 RESID 14 (S): CB 62.840 62.840 63.365 -0.526 RESID 15 (G): N 116.580 116.580 111.141 5.439 RESID 15 (G): CA 45.310 45.310 45.494 -0.184 RESID 15 (G): H 9.150 9.150 8.497 0.653 RESID 16 (Y): N 119.700 119.700 119.510 0.190 RESID 16 (Y): HA 4.450 4.450 4.463 -0.013 RESID 16 (Y): CA 58.600 58.600 58.700 -0.100 RESID 16 (Y): CB 38.030 38.030 38.736 -0.707 RESID 16 (Y): H 8.000 8.000 8.207 -0.207 RESID 17 (E): N 123.180 123.180 122.398 0.782 RESID 17 (E): HA 3.600 3.600 3.860 -0.260 RESID 17 (E): CA 62.540 62.540 60.725 1.815 RESID 17 (E): CB 28.630 28.630 28.764 -0.134 RESID 17 (E): H 10.430 10.430 8.614 1.816 RESID 18 (E): N 116.360 116.360 117.637 -1.277 RESID 18 (E): HA 3.810 3.810 4.016 -0.206 RESID 18 (E): CA 60.820 60.820 59.345 1.475 RESID 18 (E): CB 28.410 28.410 29.052 -0.642 RESID 18 (E): H 9.090 9.090 8.872 0.218 RESID 19 (K): N 119.760 119.760 119.556 0.204 RESID 19 (K): HA 4.170 4.170 4.074 0.096 RESID 19 (K): CA 58.390 58.390 59.185 -0.795 RESID 19 (K): CB 31.870 31.870 32.465 -0.595 RESID 19 (K): H 7.460 7.460 7.740 -0.280 RESID 20 (V): N 121.290 121.290 120.828 0.462 RESID 20 (V): HA 3.680 3.680 3.892 -0.212 RESID 20 (V): CA 68.080 68.080 66.436 1.644 RESID 20 (V): CB 31.380 31.380 30.931 0.449 RESID 20 (V): H 8.310 8.310 8.507 -0.197 RESID 21 (K): N 119.620 119.620 119.921 -0.301 RESID 21 (K): HA 3.860 3.860 3.923 -0.063 RESID 21 (K): CA 60.830 60.830 60.272 0.558 RESID 21 (K): CB 33.590 33.590 32.237 1.353 RESID 21 (K): H 7.860 7.860 8.246 -0.386 RESID 22 (E): N 116.940 116.940 119.510 -2.570 RESID 22 (E): HA 4.200 4.200 4.067 0.133 RESID 22 (E): CA 59.100 59.100 59.450 -0.350 RESID 22 (E): CB 30.000 30.000 29.509 0.491 RESID 22 (E): H 8.160 8.160 7.835 0.325 RESID 23 (N): N 117.540 117.540 119.092 -1.552 RESID 23 (N): HA 4.530 4.530 4.515 0.015 RESID 23 (N): CA 56.150 56.150 56.653 -0.503 RESID 23 (N): CB 39.050 39.050 38.547 0.503 RESID 23 (N): H 8.540 8.540 8.609 -0.069 RESID 24 (I): N 121.520 121.520 120.697 0.823 RESID 24 (I): HA 3.660 3.660 3.735 -0.075 RESID 24 (I): CA 67.060 67.060 64.071 2.989 RESID 24 (I): CB 38.130 38.130 36.610 1.520 RESID 24 (I): H 8.800 8.800 8.630 0.170 RESID 25 (E): N 118.660 118.660 120.925 -2.265 RESID 25 (E): HA 3.890 3.890 3.885 0.005 RESID 25 (E): CA 60.510 60.510 59.903 0.607 RESID 25 (E): CB 29.360 29.360 29.578 -0.217 RESID 25 (E): H 8.290 8.290 8.064 0.226 RESID 26 (K): N 118.220 118.220 118.830 -0.610 RESID 26 (K): HA 4.200 4.200 4.181 0.019 RESID 26 (K): CA 59.100 59.100 58.833 0.267 RESID 26 (K): CB 32.570 32.570 32.711 -0.141 RESID 26 (K): H 8.650 8.650 7.956 0.694 RESID 27 (K): N 121.810 121.810 120.122 1.688 RESID 27 (K): HA 4.260 4.260 4.115 0.145 RESID 27 (K): CA 59.520 59.520 59.448 0.072 RESID 27 (K): CB 32.950 32.950 32.484 0.466 RESID 27 (K): H 8.000 8.000 8.523 -0.523 RESID 28 (V): N 122.370 122.370 118.868 3.502 RESID 28 (V): HA 3.660 3.660 4.199 -0.539 RESID 28 (V): CA 67.060 67.060 64.093 2.967 RESID 28 (V): CB 31.940 31.940 31.938 0.002 RESID 28 (V): H 8.710 8.710 7.983 0.727 RESID 29 (E): N 118.960 118.960 121.381 -2.421 RESID 29 (E): HA 4.050 4.050 4.079 -0.029 RESID 29 (E): CA 59.150 59.150 59.184 -0.034 RESID 29 (E): CB 29.850 29.850 29.217 0.633 RESID 29 (E): H 7.640 7.640 7.563 0.077 RESID 30 (A): N 119.820 119.820 120.719 -0.899 RESID 30 (A): HA 4.260 4.260 4.165 0.095 RESID 30 (A): CA 54.570 54.570 54.714 -0.144 RESID 30 (A): CB 19.290 19.290 18.763 0.527 RESID 30 (A): H 8.250 8.250 7.932 0.318 RESID 31 (T): N 106.190 106.190 108.913 -2.723 RESID 31 (T): HA 4.400 4.400 4.299 0.101 RESID 31 (T): CA 62.780 62.780 61.583 1.197 RESID 31 (T): CB 71.500 71.500 69.650 1.850 RESID 31 (T): H 7.970 7.970 7.574 0.396 RESID 32 (G): CA 46.330 46.330 45.552 0.778 RESID 33 (I): N 119.090 119.090 124.210 -5.120 RESID 33 (I): HA 4.230 4.230 3.908 0.322 RESID 33 (I): CA 61.220 61.220 59.388 1.832 RESID 33 (I): CB 37.120 37.120 34.706 2.414 RESID 33 (I): H 7.490 7.490 7.490 0.000 RESID 34 (K): N 123.550 123.550 122.754 0.796 RESID 34 (K): HA 4.270 4.270 4.247 0.023 RESID 34 (K): CA 57.300 57.300 57.561 -0.261 RESID 34 (K): CB 33.170 33.170 32.056 1.114 RESID 34 (K): H 7.880 7.880 8.380 -0.500 RESID 35 (N): HA 4.540 4.540 4.780 -0.240 RESID 35 (N): CA 54.190 54.190 53.425 0.765 RESID 35 (N): CB 37.990 37.990 38.976 -0.986 RESID 36 (L): N 117.980 117.980 118.432 -0.452 RESID 36 (L): HA 4.370 4.370 4.450 -0.080 RESID 36 (L): CA 56.410 56.410 56.098 0.312 RESID 36 (L): CB 43.880 43.880 42.970 0.910 RESID 36 (L): H 7.640 7.640 7.398 0.242 RESID 37 (V): N 116.140 116.140 116.451 -0.311 RESID 37 (V): HA 4.310 4.310 3.953 0.357 RESID 37 (V): CA 61.400 61.400 62.222 -0.822 RESID 37 (V): CB 34.360 34.360 33.465 0.895 RESID 37 (V): H 7.430 7.430 7.255 0.175 RESID 38 (G): N 116.760 116.760 114.655 2.105 RESID 38 (G): CA 44.770 44.770 44.411 0.359 RESID 38 (G): H 9.100 9.100 8.262 0.838 RESID 39 (R): N 126.690 126.690 121.125 5.565 RESID 39 (R): HA 4.220 4.220 4.599 -0.379 RESID 39 (R): CA 57.320 57.320 55.471 1.849 RESID 39 (R): CB 32.400 32.400 31.733 0.667 RESID 39 (R): H 8.600 8.600 8.171 0.429 RESID 40 (I): N 117.670 117.670 122.661 -4.991 RESID 40 (I): HA 5.310 5.310 4.409 0.901 RESID 40 (I): CA 60.750 60.750 60.445 0.305 RESID 40 (I): CB 41.290 41.290 39.937 1.353 RESID 40 (I): H 7.920 7.920 8.514 -0.594 RESID 41 (V): N 125.420 125.420 121.985 3.435 RESID 41 (V): HA 4.640 4.640 4.804 -0.164 RESID 41 (V): CA 61.130 61.130 60.452 0.678 RESID 41 (V): CB 36.670 36.670 35.542 1.128 RESID 41 (V): H 9.720 9.720 9.608 0.112 RESID 42 (I): N 125.680 125.680 119.296 6.384 RESID 42 (I): HA 4.820 4.820 4.656 0.164 RESID 42 (I): CA 58.340 58.340 57.555 0.785 RESID 42 (I): CB 40.300 40.300 40.443 -0.143 RESID 42 (I): H 8.610 8.610 8.505 0.105 RESID 43 (P): HA 4.600 4.600 4.600 0.000 RESID 43 (P): CA 63.130 63.130 64.890 -1.760 RESID 43 (P): CB 31.770 31.770 32.099 -0.329 RESID 44 (I): N 123.410 123.410 120.049 3.361 RESID 44 (I): HA 4.750 4.750 4.043 0.707 RESID 44 (I): CA 59.740 59.740 63.755 -4.015 RESID 44 (I): CB 41.360 41.360 37.788 3.572 RESID 44 (I): H 8.530 8.530 7.841 0.689 RESID 45 (R): N 122.390 122.390 120.181 2.209 RESID 45 (R): HA 4.380 4.380 4.091 0.289 RESID 45 (R): CA 56.360 56.360 57.669 -1.309 RESID 45 (R): CB 31.700 31.700 30.821 0.879 RESID 45 (R): H 8.440 8.440 7.473 0.967 RESID 52 (S): HA 4.510 4.510 4.250 0.260 RESID 52 (S): CA 58.340 58.340 60.352 -2.012 RESID 52 (S): CB 64.070 64.070 63.289 0.781 RESID 53 (E): N 122.640 122.640 126.112 -3.472 RESID 53 (E): HA 4.430 4.430 4.198 0.232 RESID 53 (E): CA 55.810 55.810 56.764 -0.954 RESID 53 (E): CB 31.680 31.680 30.114 1.566 RESID 53 (E): H 8.200 8.200 8.538 -0.338 RESID 54 (K): N 123.670 123.670 115.767 7.903 RESID 54 (K): HA 4.390 4.390 4.000 0.390 RESID 54 (K): CA 56.710 56.710 56.446 0.264 RESID 54 (K): CB 32.040 32.040 30.183 1.857 RESID 54 (K): H 8.480 8.480 7.822 0.658 RESID 55 (L): N 124.190 124.190 121.284 2.906 RESID 55 (L): HA 3.850 3.850 3.865 -0.015 RESID 55 (L): CA 57.230 57.230 56.861 0.369 RESID 55 (L): CB 43.730 43.730 42.653 1.077 RESID 55 (L): H 7.450 7.450 7.926 -0.476 RESID 56 (F): N 115.250 115.250 114.462 0.788 RESID 56 (F): HA 4.760 4.760 4.765 -0.005 RESID 56 (F): CA 53.950 53.950 54.089 -0.139 RESID 56 (F): CB 39.520 39.520 39.587 -0.067 RESID 56 (F): H 8.940 8.940 7.774 1.166 RESID 57 (P): HA 4.230 4.230 4.348 -0.118 RESID 57 (P): CA 64.460 64.460 63.641 0.819 RESID 57 (P): CB 31.570 31.570 31.943 -0.373 RESID 58 (G): N 114.370 114.370 110.908 3.462 RESID 58 (G): CA 45.470 45.470 45.752 -0.282 RESID 58 (G): H 10.660 10.660 8.764 1.896 RESID 59 (Y): N 118.230 118.230 121.117 -2.887 RESID 59 (Y): HA 5.220 5.220 4.917 0.303 RESID 59 (Y): CA 54.540 54.540 57.497 -2.957 RESID 59 (Y): CB 39.190 39.190 39.363 -0.173 RESID 59 (Y): H 7.760 7.760 7.477 0.283 RESID 60 (V): N 120.900 120.900 122.690 -1.790 RESID 60 (V): HA 4.180 4.180 4.020 0.160 RESID 60 (V): CA 62.380 62.380 61.227 1.153 RESID 60 (V): CB 34.570 34.570 35.444 -0.874 RESID 60 (V): H 8.790 8.790 8.266 0.524 RESID 61 (F): N 127.100 127.100 125.269 1.831 RESID 61 (F): HA 5.090 5.090 5.721 -0.631 RESID 61 (F): CA 58.240 58.240 55.633 2.607 RESID 61 (F): CB 39.400 39.400 40.581 -1.181 RESID 61 (F): H 8.490 8.490 8.581 -0.091 RESID 62 (V): N 123.500 123.500 116.394 7.106 RESID 62 (V): HA 4.950 4.950 4.870 0.080 RESID 62 (V): CA 61.300 61.300 59.528 1.772 RESID 62 (V): CB 35.450 35.450 35.830 -0.380 RESID 62 (V): H 9.430 9.430 9.334 0.096 RESID 63 (E): N 132.530 132.530 124.232 8.298 RESID 63 (E): HA 4.390 4.390 5.117 -0.727 RESID 63 (E): CA 53.970 53.970 53.987 -0.017 RESID 63 (E): CB 29.750 29.750 31.538 -1.788 RESID 63 (E): H 8.410 8.410 8.030 0.380 RESID 64 (M): N 121.990 121.990 122.476 -0.486 RESID 64 (M): HA 5.200 5.200 4.908 0.292 RESID 64 (M): CA 55.670 55.670 54.295 1.375 RESID 64 (M): CB 36.650 36.650 38.224 -1.574 RESID 64 (M): H 9.690 9.690 8.381 1.309 RESID 65 (I): N 121.320 121.320 118.119 3.201 RESID 65 (I): HA 4.200 4.200 4.377 -0.177 RESID 65 (I): CA 60.660 60.660 61.125 -0.465 RESID 65 (I): CB 38.520 38.520 38.639 -0.119 RESID 65 (I): H 8.040 8.040 8.358 -0.318 RESID 66 (M): N 123.000 123.000 126.942 -3.942 RESID 66 (M): HA 4.800 4.800 4.404 0.396 RESID 66 (M): CA 52.940 52.940 56.557 -3.617 RESID 66 (M): CB 29.770 29.770 33.267 -3.498 RESID 66 (M): H 7.980 7.980 8.587 -0.607 RESID 67 (N): N 123.240 123.240 120.562 2.678 RESID 67 (N): HA 4.590 4.590 4.782 -0.192 RESID 67 (N): CA 51.180 51.180 52.951 -1.771 RESID 67 (N): CB 38.750 38.750 40.722 -1.972 RESID 67 (N): H 7.450 7.450 8.088 -0.638 RESID 68 (D): HA 4.320 4.320 4.482 -0.162 RESID 68 (D): CA 58.170 58.170 57.538 0.632 RESID 68 (D): CB 40.670 40.670 40.726 -0.056 RESID 69 (E): N 119.550 119.550 119.770 -0.220 RESID 69 (E): HA 4.050 4.050 4.254 -0.204 RESID 69 (E): CA 59.840 59.840 58.441 1.399 RESID 69 (E): CB 29.210 29.210 29.539 -0.329 RESID 69 (E): H 8.100 8.100 8.694 -0.594 RESID 70 (A): N 123.570 123.570 122.999 0.571 RESID 70 (A): HA 3.960 3.960 4.297 -0.337 RESID 70 (A): CA 55.460 55.460 54.811 0.649 RESID 70 (A): CB 20.210 20.210 17.985 2.225 RESID 70 (A): H 8.670 8.670 7.944 0.726 RESID 71 (Y): N 117.620 117.620 120.013 -2.393 RESID 71 (Y): HA 3.860 3.860 4.019 -0.159 RESID 71 (Y): CA 61.760 61.760 61.862 -0.102 RESID 71 (Y): CB 38.710 38.710 38.514 0.195 RESID 71 (Y): H 8.520 8.520 8.549 -0.029 RESID 72 (N): N 116.000 116.000 117.299 -1.299 RESID 72 (N): HA 4.240 4.240 4.300 -0.060 RESID 72 (N): CA 56.370 56.370 56.020 0.350 RESID 72 (N): CB 38.560 38.560 38.684 -0.124 RESID 72 (N): H 8.200 8.200 7.936 0.264 RESID 73 (F): N 121.670 121.670 120.925 0.745 RESID 73 (F): HA 4.100 4.100 4.372 -0.272 RESID 73 (F): CA 61.320 61.320 60.327 0.993 RESID 73 (F): CB 39.470 39.470 39.640 -0.170 RESID 73 (F): H 8.200 8.200 7.755 0.445 RESID 74 (V): N 117.970 117.970 118.493 -0.523 RESID 74 (V): HA 3.530 3.530 3.418 0.112 RESID 74 (V): CA 66.510 66.510 66.102 0.408 RESID 74 (V): CB 32.350 32.350 31.473 0.877 RESID 74 (V): H 7.980 7.980 8.398 -0.418 RESID 75 (R): N 115.600 115.600 119.761 -4.161 RESID 75 (R): HA 3.780 3.780 3.869 -0.089 RESID 75 (R): CA 57.780 57.780 58.481 -0.701 RESID 75 (R): CB 29.070 29.070 29.401 -0.331 RESID 75 (R): H 8.360 8.360 7.677 0.683 RESID 76 (S): N 109.450 109.450 112.797 -3.347 RESID 76 (S): HA 4.290 4.290 4.309 -0.019 RESID 76 (S): CA 58.560 58.560 59.308 -0.748 RESID 76 (S): CB 63.860 63.860 63.116 0.744 RESID 76 (S): H 7.160 7.160 7.603 -0.443 RESID 77 (V): N 127.930 127.930 123.404 4.526 RESID 77 (V): HA 3.980 3.980 3.922 0.058 RESID 77 (V): CA 61.160 61.160 60.003 1.157 RESID 77 (V): CB 32.100 32.100 31.489 0.611 RESID 77 (V): H 7.350 7.350 7.915 -0.565 RESID 78 (P): HA 3.940 3.940 4.114 -0.174 RESID 78 (P): CA 64.500 64.500 63.284 1.216 RESID 78 (P): CB 31.420 31.420 31.619 -0.199 RESID 79 (Y): N 110.660 110.660 114.603 -3.943 RESID 79 (Y): HA 3.810 3.810 4.045 -0.235 RESID 79 (Y): CA 60.350 60.350 58.744 1.606 RESID 79 (Y): CB 35.570 35.570 36.476 -0.906 RESID 79 (Y): H 7.820 7.820 8.012 -0.192 RESID 80 (V): N 121.530 121.530 119.179 2.351 RESID 80 (V): HA 3.800 3.800 4.138 -0.338 RESID 80 (V): CA 64.720 64.720 63.085 1.635 RESID 80 (V): CB 31.480 31.480 31.886 -0.406 RESID 80 (V): H 7.700 7.700 7.359 0.341 RESID 81 (M): N 126.560 126.560 126.021 0.539 RESID 81 (M): HA 4.550 4.550 4.292 0.258 RESID 81 (M): CA 55.450 55.450 57.080 -1.630 RESID 81 (M): CB 33.710 33.710 33.367 0.343 RESID 81 (M): H 9.140 9.140 8.704 0.436 RESID 82 (G): N 104.840 104.840 104.575 0.265 RESID 82 (G): CA 44.300 44.300 44.486 -0.186 RESID 82 (G): H 7.170 7.170 7.178 -0.008 RESID 83 (F): N 117.510 117.510 118.539 -1.029 RESID 83 (F): HA 5.530 5.530 5.213 0.317 RESID 83 (F): CA 56.240 56.240 56.119 0.121 RESID 83 (F): CB 43.050 43.050 42.173 0.877 RESID 83 (F): H 8.540 8.540 7.945 0.595 RESID 84 (V): N 124.460 124.460 122.623 1.837 RESID 84 (V): HA 3.990 3.990 4.099 -0.109 RESID 84 (V): CA 66.380 66.380 64.124 2.256 RESID 84 (V): CB 31.200 31.200 32.107 -0.907 RESID 84 (V): H 8.670 8.670 8.300 0.370 RESID 85 (S): N 125.090 125.090 121.116 3.974 RESID 85 (S): HA 5.290 5.290 4.721 0.569 RESID 85 (S): CA 58.750 58.750 57.874 0.876 RESID 85 (S): CB 67.990 67.990 65.260 2.729 RESID 85 (S): H 8.610 8.610 8.141 0.469 RESID 86 (S): N 115.890 115.890 119.070 -3.180 RESID 86 (S): HA 5.290 5.290 4.655 0.635 RESID 86 (S): CA 57.760 57.760 60.040 -2.280 RESID 86 (S): CB 64.280 64.280 63.664 0.616 RESID 86 (S): H 8.580 8.580 8.918 -0.338 RESID 88 (G): CA 44.930 44.930 44.356 0.574 RESID 89 (Q): N 118.410 118.410 120.600 -2.190 RESID 89 (Q): HA 4.860 4.860 4.151 0.709 RESID 89 (Q): CA 52.360 52.360 56.382 -4.021 RESID 89 (Q): CB 30.650 30.650 28.655 1.995 RESID 89 (Q): H 7.470 7.470 7.996 -0.526 RESID 90 (P): HA 4.520 4.520 4.672 -0.152 RESID 90 (P): CA 62.940 62.940 62.493 0.447 RESID 90 (P): CB 31.710 31.710 32.406 -0.696 RESID 91 (V): N 120.070 120.070 119.172 0.898 RESID 91 (V): HA 4.200 4.200 4.678 -0.478 RESID 91 (V): CA 62.090 62.090 58.174 3.916 RESID 91 (V): CB 33.740 33.740 31.401 2.339 RESID 91 (V): H 8.110 8.110 8.072 0.038 RESID 92 (P): HA 4.420 4.420 4.415 0.005 RESID 92 (P): CA 61.770 61.770 62.127 -0.357 RESID 92 (P): CB 31.850 31.850 32.244 -0.394 RESID 93 (V): N 123.550 123.550 123.363 0.187 RESID 93 (V): HA 3.930 3.930 3.991 -0.061 RESID 93 (V): CA 62.560 62.560 62.953 -0.393 RESID 93 (V): CB 32.400 32.400 31.912 0.488 RESID 93 (V): H 8.790 8.790 8.188 0.602 RESID 94 (K): N 127.710 127.710 126.089 1.621 RESID 94 (K): CA 57.100 57.100 56.072 1.028 RESID 94 (K): CB 33.260 33.260 33.014 0.246 RESID 94 (K): H 8.970 8.970 8.442 0.528 RESID 96 (R): HA 4.090 4.090 4.091 -0.001 RESID 96 (R): CA 58.850 58.850 58.316 0.534 RESID 96 (R): CB 30.120 30.120 30.006 0.114 RESID 97 (E): N 115.180 115.180 117.117 -1.937 RESID 97 (E): HA 4.160 4.160 4.298 -0.138 RESID 97 (E): CA 58.800 58.800 57.896 0.904 RESID 97 (E): CB 30.040 30.040 30.826 -0.786 RESID 97 (E): H 7.040 7.040 8.369 -1.329 RESID 98 (M): N 112.910 112.910 119.053 -6.143 RESID 98 (M): HA 4.650 4.650 4.113 0.537 RESID 98 (M): CA 53.180 53.180 56.856 -3.676 RESID 98 (M): CB 30.440 30.440 31.882 -1.442 RESID 98 (M): H 7.410 7.410 8.095 -0.685 RESID 99 (R): N 120.580 120.580 120.376 0.204 RESID 99 (R): HA 3.930 3.930 3.847 0.083 RESID 99 (R): CA 62.380 62.380 61.974 0.406 RESID 99 (R): CB 28.580 28.580 27.967 0.613 RESID 99 (R): H 7.330 7.330 8.446 -1.116 RESID 100 (P): HA 3.870 3.870 4.097 -0.227 RESID 100 (P): CA 65.550 65.550 65.241 0.309 RESID 100 (P): CB 30.480 30.480 31.262 -0.782 RESID 101 (I): N 114.020 114.020 119.059 -5.039 RESID 101 (I): HA 3.250 3.250 3.933 -0.683 RESID 101 (I): CA 62.640 62.640 62.694 -0.054 RESID 101 (I): CB 34.990 34.990 36.933 -1.943 RESID 101 (I): H 6.300 6.300 7.852 -1.552 RESID 102 (L): N 117.890 117.890 120.288 -2.398 RESID 102 (L): HA 3.720 3.720 3.687 0.033 RESID 102 (L): CA 57.900 57.900 58.919 -1.019 RESID 102 (L): CB 41.350 41.350 40.941 0.409 RESID 102 (L): H 8.050 8.050 8.632 -0.582 RESID 103 (R): N 118.240 118.240 118.428 -0.188 RESID 103 (R): HA 4.420 4.420 3.930 0.490 RESID 103 (R): CA 60.080 60.080 59.182 0.898 RESID 103 (R): CB 30.460 30.460 29.633 0.827 RESID 103 (R): H 8.330 8.330 7.545 0.785 RESID 104 (L): N 121.960 121.960 119.402 2.558 RESID 104 (L): HA 4.100 4.100 4.162 -0.062 RESID 104 (L): CA 58.130 58.130 57.084 1.046 RESID 104 (L): CB 42.470 42.470 42.395 0.075 RESID 104 (L): H 8.550 8.550 7.398 1.152 RESID 105 (A): N 117.500 117.500 117.896 -0.396 RESID 105 (A): HA 4.480 4.480 4.215 0.265 RESID 105 (A): CA 52.210 52.210 52.595 -0.385 RESID 105 (A): CB 20.010 20.010 19.110 0.900 RESID 105 (A): H 7.810 7.810 8.184 -0.374 RESID 106 (G): N 105.720 105.720 105.659 0.061 RESID 106 (G): CA 45.840 45.840 45.972 -0.133 RESID 106 (G): H 7.610 7.610 7.510 0.100 RESID 107 (L): N 118.210 118.210 119.031 -0.821 RESID 107 (L): HA 4.420 4.420 4.190 0.230 RESID 107 (L): CA 55.310 55.310 56.115 -0.805 RESID 107 (L): CB 43.160 43.160 42.247 0.913 RESID 107 (L): H 8.140 8.140 7.920 0.220 RESID 108 (E): N 118.980 118.980 117.009 1.971 RESID 108 (E): HA 4.370 4.370 4.499 -0.129 RESID 108 (E): CA 55.640 55.640 55.112 0.528 RESID 108 (E): CB 33.760 33.760 32.490 1.270 RESID 108 (E): H 7.000 7.000 7.564 -0.564 RESID 109 (E): N 126.820 126.820 122.947 3.873 RESID 109 (E): H 8.650 8.650 8.600 0.050 RESID 110 (Y): N 117.680 117.680 122.604 -4.924 RESID 110 (Y): HA 4.830 4.830 4.943 -0.113 RESID 110 (Y): CA 56.080 56.080 56.904 -0.824 RESID 110 (Y): CB 39.420 39.420 39.399 0.021 RESID 110 (Y): H 7.920 7.920 8.437 -0.517 RESID 111 (E): N 120.850 120.850 120.782 0.068 RESID 111 (E): HA 4.430 4.430 4.270 0.160 RESID 111 (E): CA 54.840 54.840 55.095 -0.255 RESID 111 (E): CB 31.770 31.770 30.869 0.901 RESID 111 (E): H 8.500 8.500 8.565 -0.065 RESID 112 (E): N 125.130 125.130 120.562 4.568 RESID 112 (E): HA 4.330 4.330 4.464 -0.134 RESID 112 (E): CA 57.150 57.150 55.487 1.663 RESID 112 (E): CB 30.920 30.920 31.483 -0.563 RESID 112 (E): H 8.660 8.660 8.406 0.254 RESID 113 (K): N 125.310 125.310 124.118 1.192 RESID 113 (K): HA 4.540 4.540 4.275 0.265 RESID 113 (K): CA 55.470 55.470 56.691 -1.221 RESID 113 (K): CB 33.290 33.290 33.132 0.158 RESID 113 (K): H 8.600 8.600 8.716 -0.116 RESID 114 (K): N 120.070 120.070 122.141 -2.071 RESID 114 (K): HA 4.290 4.290 4.202 0.088 RESID 114 (K): CA 56.700 56.700 57.201 -0.501 RESID 114 (K): CB 33.650 33.650 32.408 1.242 RESID 114 (K): H 7.670 7.670 8.473 -0.803 RESID 115 (K): N 123.550 123.550 116.596 6.954 RESID 115 (K): HA 4.700 4.700 4.181 0.519 RESID 115 (K): CA 53.880 53.880 55.990 -2.110 RESID 115 (K): CB 33.340 33.340 31.252 2.088 RESID 115 (K): H 8.650 8.650 8.237 0.413 RESID 116 (P): HA 4.620 4.620 4.355 0.265 RESID 116 (P): CA 63.190 63.190 63.671 -0.481 RESID 116 (P): CB 33.720 33.720 31.848 1.872 RESID 117 (V): N 123.520 123.520 113.790 9.730 RESID 117 (V): HA 4.890 4.890 4.423 0.467 RESID 117 (V): CA 58.080 58.080 60.192 -2.112 RESID 117 (V): CB 34.620 34.620 34.025 0.595 RESID 117 (V): H 8.240 8.240 7.292 0.948 RESID 118 (K): N 126.560 126.560 124.161 2.399 RESID 118 (K): HA 4.500 4.500 4.548 -0.048 RESID 118 (K): CA 55.410 55.410 54.952 0.458 RESID 118 (K): CB 33.540 33.540 33.412 0.128 RESID 118 (K): H 9.140 9.140 8.231 0.909 RESID 119 (V): N 119.320 119.320 119.554 -0.234 RESID 119 (V): HA 4.150 4.150 4.036 0.114 RESID 119 (V): CA 62.170 62.170 63.438 -1.268 RESID 119 (V): CB 33.410 33.410 32.498 0.912 RESID 119 (V): H 7.850 7.850 8.443 -0.593 RESID 120 (E): N 122.780 122.780 120.771 2.009 RESID 120 (E): HA 4.280 4.280 4.305 -0.025 RESID 120 (E): CA 56.130 56.130 55.211 0.920 RESID 120 (E): CB 30.150 30.150 32.908 -2.758 RESID 120 (E): H 8.250 8.250 8.478 -0.228 RESID 121 (L): N 124.100 124.100 120.869 3.231 RESID 121 (L): HA 4.220 4.220 4.152 0.068 RESID 121 (L): CA 55.410 55.410 54.706 0.704 RESID 121 (L): CB 42.390 42.390 42.476 -0.086 RESID 121 (L): H 8.150 8.150 8.411 -0.261 RESID 122 (G): CA 45.750 45.750 45.370 0.380 RESID 123 (F): N 117.520 117.520 123.544 -6.024 RESID 123 (F): HA 4.700 4.700 4.362 0.338 RESID 123 (F): CA 57.200 57.200 56.594 0.606 RESID 123 (F): CB 42.130 42.130 39.576 2.554 RESID 123 (F): H 7.140 7.140 7.807 -0.667 RESID 124 (K): N 120.210 120.210 121.597 -1.387 RESID 124 (K): HA 4.590 4.590 4.686 -0.096 RESID 124 (K): CA 54.380 54.380 54.147 0.234 RESID 124 (K): CB 35.890 35.890 36.078 -0.188 RESID 124 (K): H 8.910 8.910 8.649 0.261 RESID 125 (V): N 120.870 120.870 122.480 -1.610 RESID 125 (V): HA 3.260 3.260 3.584 -0.324 RESID 125 (V): CA 65.800 65.800 64.647 1.153 RESID 125 (V): CB 31.390 31.390 32.067 -0.677 RESID 125 (V): H 8.280 8.280 8.467 -0.187 RESID 126 (G): N 116.260 116.260 115.911 0.349 RESID 126 (G): CA 44.670 44.670 45.090 -0.420 RESID 126 (G): H 8.930 8.930 9.093 -0.163 RESID 127 (D): N 121.210 121.210 122.172 -0.962 RESID 127 (D): HA 4.640 4.640 4.516 0.124 RESID 127 (D): CA 55.500 55.500 55.571 -0.071 RESID 127 (D): CB 41.760 41.760 41.370 0.390 RESID 127 (D): H 7.970 7.970 7.793 0.177 RESID 128 (M): N 120.470 120.470 119.834 0.636 RESID 128 (M): HA 5.190 5.190 4.711 0.479 RESID 128 (M): CA 54.540 54.540 55.456 -0.916 RESID 128 (M): CB 33.620 33.620 34.644 -1.024 RESID 128 (M): H 8.650 8.650 8.269 0.381 RESID 129 (V): N 114.560 114.560 119.017 -4.457 RESID 129 (V): HA 5.110 5.110 4.775 0.335 RESID 129 (V): CA 58.300 58.300 59.454 -1.154 RESID 129 (V): CB 35.920 35.920 35.251 0.669 RESID 129 (V): H 8.880 8.880 9.126 -0.246 RESID 130 (K): N 120.350 120.350 124.096 -3.746 RESID 130 (K): HA 4.740 4.740 5.088 -0.348 RESID 130 (K): CA 54.570 54.570 54.197 0.373 RESID 130 (K): CB 34.950 34.950 36.533 -1.583 RESID 130 (K): H 9.050 9.050 8.975 0.075 RESID 131 (I): N 127.180 127.180 123.768 3.412 RESID 131 (I): HA 4.330 4.330 4.041 0.289 RESID 131 (I): CA 62.590 62.590 62.916 -0.326 RESID 131 (I): CB 37.370 37.370 39.038 -1.667 RESID 131 (I): H 8.980 8.980 9.194 -0.214 RESID 132 (I): N 120.530 120.530 119.821 0.709 RESID 132 (I): HA 4.770 4.770 4.457 0.313 RESID 132 (I): CA 60.670 60.670 60.428 0.242 RESID 132 (I): CB 39.030 39.030 39.187 -0.157 RESID 132 (I): H 8.670 8.670 8.399 0.271 RESID 133 (S): N 112.190 112.190 114.876 -2.686 RESID 133 (S): HA 4.910 4.910 4.966 -0.056 RESID 133 (S): CA 56.580 56.580 57.280 -0.700 RESID 133 (S): CB 64.760 64.760 66.507 -1.747 RESID 133 (S): H 7.250 7.250 7.710 -0.460 RESID 134 (G): N 111.110 111.110 112.241 -1.131 RESID 134 (G): CA 44.850 44.850 44.877 -0.027 RESID 134 (G): H 9.220 9.220 8.348 0.872 RESID 135 (P): HA 3.380 3.380 3.527 -0.147 RESID 135 (P): CA 65.420 65.420 64.487 0.933 RESID 135 (P): CB 31.410 31.410 31.730 -0.320 RESID 136 (F): N 111.160 111.160 114.780 -3.620 RESID 136 (F): HA 4.000 4.000 4.391 -0.391 RESID 136 (F): CA 58.190 58.190 55.992 2.197 RESID 136 (F): CB 38.040 38.040 38.857 -0.817 RESID 136 (F): H 8.850 8.850 7.943 0.907 RESID 137 (E): N 120.490 120.490 121.041 -0.551 RESID 137 (E): HA 3.360 3.360 3.960 -0.600 RESID 137 (E): CA 58.850 58.850 58.625 0.225 RESID 137 (E): CB 30.110 30.110 29.670 0.440 RESID 137 (E): H 7.020 7.020 7.291 -0.271 RESID 138 (D): N 120.360 120.360 116.664 3.696 RESID 138 (D): HA 2.960 2.960 4.256 -1.296 RESID 138 (D): CA 58.280 58.280 55.841 2.439 RESID 138 (D): CB 40.260 40.260 38.734 1.526 RESID 138 (D): H 9.180 9.180 8.478 0.702 RESID 139 (F): N 120.410 120.410 119.158 1.252 RESID 139 (F): HA 4.500 4.500 4.736 -0.236 RESID 139 (F): CA 59.230 59.230 56.973 2.257 RESID 139 (F): CB 39.830 39.830 42.952 -3.122 RESID 139 (F): H 8.550 8.550 7.668 0.882 RESID 140 (A): N 121.810 121.810 122.878 -1.068 RESID 140 (A): HA 5.450 5.450 4.708 0.742 RESID 140 (A): CA 50.380 50.380 50.740 -0.360 RESID 140 (A): CB 21.920 21.920 21.382 0.538 RESID 140 (A): H 8.300 8.300 8.417 -0.117 RESID 141 (G): N 105.320 105.320 108.895 -3.575 RESID 141 (G): CA 45.850 45.850 44.624 1.226 RESID 141 (G): H 8.760 8.760 9.097 -0.337 RESID 142 (V): N 117.750 117.750 120.092 -2.342 RESID 142 (V): HA 4.950 4.950 4.577 0.373 RESID 142 (V): CA 59.900 59.900 60.939 -1.039 RESID 142 (V): CB 35.140 35.140 34.624 0.516 RESID 142 (V): H 7.710 7.710 8.612 -0.902 RESID 143 (I): N 125.750 125.750 127.536 -1.786 RESID 143 (I): HA 3.830 3.830 3.978 -0.148 RESID 143 (I): CA 63.850 63.850 63.169 0.681 RESID 143 (I): CB 38.010 38.010 37.202 0.808 RESID 143 (I): H 8.950 8.950 8.744 0.206 RESID 144 (K): N 129.890 129.890 130.023 -0.133 RESID 144 (K): HA 4.550 4.550 4.344 0.206 RESID 144 (K): CA 55.470 55.470 57.112 -1.642 RESID 144 (K): CB 33.700 33.700 33.790 -0.090 RESID 144 (K): H 9.460 9.460 8.733 0.727 RESID 145 (E): N 116.400 116.400 117.291 -0.891 RESID 145 (E): HA 4.510 4.510 4.602 -0.092 RESID 145 (E): CA 55.370 55.370 55.204 0.166 RESID 145 (E): CB 34.530 34.530 34.181 0.349 RESID 145 (E): H 7.690 7.690 7.752 -0.062 RESID 146 (I): N 121.680 121.680 120.917 0.763 RESID 146 (I): HA 4.390 4.390 4.402 -0.012 RESID 146 (I): CA 61.130 61.130 59.960 1.170 RESID 146 (I): CB 41.670 41.670 40.586 1.084 RESID 146 (I): H 8.600 8.600 8.598 0.002 RESID 147 (D): N 126.170 126.170 128.650 -2.480 RESID 147 (D): HA 5.280 5.280 5.158 0.122 RESID 147 (D): CA 50.150 50.150 51.056 -0.906 RESID 147 (D): CB 42.160 42.160 43.038 -0.877 RESID 147 (D): H 8.750 8.750 8.616 0.134 RESID 148 (P): HA 4.280 4.280 4.475 -0.195 RESID 148 (P): CA 64.430 64.430 62.807 1.623 RESID 148 (P): CB 32.390 32.390 32.738 -0.348 RESID 149 (E): N 118.410 118.410 116.335 2.075 RESID 149 (E): HA 4.200 4.200 4.021 0.179 RESID 149 (E): CA 59.100 59.100 58.262 0.838 RESID 149 (E): CB 29.750 29.750 29.311 0.438 RESID 149 (E): H 8.040 8.040 8.827 -0.787 RESID 150 (R): N 116.020 116.020 118.162 -2.142 RESID 150 (R): HA 4.290 4.290 4.559 -0.269 RESID 150 (R): CA 56.190 56.190 55.648 0.542 RESID 150 (R): CB 30.960 30.960 31.670 -0.710 RESID 150 (R): H 7.280 7.280 7.723 -0.444 RESID 151 (Q): N 114.990 114.990 116.238 -1.248 RESID 151 (Q): HA 3.590 3.590 4.010 -0.420 RESID 151 (Q): CA 57.040 57.040 56.551 0.489 RESID 151 (Q): CB 26.010 26.010 26.257 -0.247 RESID 151 (Q): H 7.890 7.890 8.275 -0.385 RESID 152 (E): N 113.990 113.990 119.386 -5.396 RESID 152 (E): HA 5.040 5.040 4.875 0.165 RESID 152 (E): CA 53.950 53.950 54.610 -0.660 RESID 152 (E): CB 35.060 35.060 34.194 0.866 RESID 152 (E): H 7.340 7.340 7.690 -0.350 RESID 153 (L): N 121.100 121.100 125.497 -4.397 RESID 153 (L): HA 4.830 4.830 4.855 -0.025 RESID 153 (L): CA 52.880 52.880 54.643 -1.763 RESID 153 (L): CB 45.660 45.660 45.547 0.113 RESID 153 (L): H 9.300 9.300 8.246 1.054 RESID 154 (K): N 121.320 121.320 124.969 -3.649 RESID 154 (K): HA 4.940 4.940 4.983 -0.043 RESID 154 (K): CA 55.500 55.500 55.972 -0.472 RESID 154 (K): CB 34.010 34.010 33.915 0.095 RESID 154 (K): H 8.460 8.460 8.312 0.148 RESID 155 (V): N 127.860 127.860 122.526 5.334 RESID 155 (V): HA 4.550 4.550 4.673 -0.123 RESID 155 (V): CA 59.870 59.870 59.309 0.561 RESID 155 (V): CB 34.630 34.630 35.486 -0.856 RESID 155 (V): H 9.180 9.180 8.036 1.144 RESID 156 (N): N 125.400 125.400 127.183 -1.783 RESID 156 (N): HA 5.160 5.160 4.807 0.353 RESID 156 (N): CA 51.840 51.840 53.640 -1.800 RESID 156 (N): CB 39.030 39.030 38.947 0.083 RESID 156 (N): H 8.780 8.780 8.743 0.037 RESID 157 (V): N 124.660 124.660 124.950 -0.290 RESID 157 (V): HA 4.550 4.550 4.419 0.131 RESID 157 (V): CA 60.210 60.210 60.524 -0.314 RESID 157 (V): CB 34.310 34.310 34.745 -0.435 RESID 157 (V): H 8.640 8.640 9.289 -0.649 RESID 158 (T): N 122.050 122.050 121.334 0.716 RESID 158 (T): HA 4.910 4.910 5.085 -0.175 RESID 158 (T): CA 62.610 62.610 61.957 0.653 RESID 158 (T): CB 68.790 68.790 68.783 0.007 RESID 158 (T): H 8.940 8.940 8.514 0.426 RESID 159 (I): N 126.810 126.810 128.539 -1.729 RESID 159 (I): HA 4.400 4.400 4.473 -0.073 RESID 159 (I): CA 60.610 60.610 60.990 -0.381 RESID 159 (I): CB 40.440 40.440 41.913 -1.473 RESID 159 (I): H 8.650 8.650 9.210 -0.560 RESID 160 (F): N 124.300 124.300 124.216 0.084 RESID 160 (F): HA 4.510 4.510 4.238 0.272 RESID 160 (F): CA 57.650 57.650 58.416 -0.766 RESID 160 (F): CB 37.160 37.160 36.688 0.472 RESID 160 (F): H 8.820 8.820 8.760 0.060 RESID 161 (G): N 103.930 103.930 104.525 -0.595 RESID 161 (G): CA 45.840 45.840 45.692 0.148 RESID 161 (G): H 8.770 8.770 8.875 -0.105 RESID 162 (R): N 120.370 120.370 119.589 0.781 RESID 162 (R): HA 4.800 4.800 4.680 0.120 RESID 162 (R): CA 54.440 54.440 54.667 -0.227 RESID 162 (R): CB 33.230 33.230 33.139 0.091 RESID 162 (R): H 8.130 8.130 7.878 0.252 RESID 163 (E): N 124.060 124.060 122.989 1.071 RESID 163 (E): HA 4.630 4.630 5.270 -0.640 RESID 163 (E): CA 57.060 57.060 55.365 1.695 RESID 163 (E): CB 30.500 30.500 31.296 -0.796 RESID 163 (E): H 8.570 8.570 8.596 -0.026 RESID 164 (T): N 124.450 124.450 119.192 5.258 RESID 164 (T): HA 4.760 4.760 4.719 0.041 RESID 164 (T): CA 59.940 59.940 59.980 -0.040 RESID 164 (T): CB 72.470 72.470 70.837 1.633 RESID 164 (T): H 9.240 9.240 9.095 0.145 RESID 165 (P): HA 4.990 4.990 4.481 0.509 RESID 165 (P): CA 61.870 61.870 62.681 -0.811 RESID 165 (P): CB 32.190 32.190 31.718 0.472 RESID 166 (V): N 123.880 123.880 120.638 3.242 RESID 166 (V): HA 3.980 3.980 4.318 -0.338 RESID 166 (V): CA 61.220 61.220 59.110 2.110 RESID 166 (V): CB 34.640 34.640 34.387 0.253 RESID 166 (V): H 9.080 9.080 8.397 0.683 RESID 167 (V): N 126.090 126.090 121.292 4.798 RESID 167 (V): HA 4.800 4.800 4.208 0.592 RESID 167 (V): CA 62.160 62.160 61.382 0.778 RESID 167 (V): CB 31.990 31.990 32.290 -0.300 RESID 167 (V): H 8.090 8.090 8.082 0.008 RESID 168 (L): N 129.390 129.390 125.492 3.898 RESID 168 (L): HA 4.820 4.820 4.827 -0.007 RESID 168 (L): CA 53.320 53.320 53.222 0.098 RESID 168 (L): CB 45.750 45.750 44.846 0.904 RESID 168 (L): H 8.910 8.910 7.956 0.954 RESID 169 (H): N 122.080 122.080 118.629 3.451 RESID 169 (H): HA 4.960 4.960 4.749 0.211 RESID 169 (H): CA 57.680 57.680 56.567 1.113 RESID 169 (H): CB 32.810 32.810 29.875 2.935 RESID 169 (H): H 9.530 9.530 9.018 0.512 RESID 170 (V): N 120.580 120.580 125.879 -5.299 RESID 170 (V): HA 3.640 3.640 3.868 -0.228 RESID 170 (V): CA 65.250 65.250 66.175 -0.925 RESID 170 (V): CB 31.630 31.630 31.891 -0.261 RESID 170 (V): H 7.340 7.340 8.296 -0.956 RESID 171 (S): N 115.320 115.320 112.554 2.766 RESID 171 (S): HA 4.460 4.460 4.359 0.101 RESID 171 (S): CA 60.240 60.240 60.623 -0.383 RESID 171 (S): CB 64.180 64.180 62.913 1.267 RESID 171 (S): H 8.680 8.680 8.657 0.023 RESID 172 (E): N 119.030 119.030 120.741 -1.711 RESID 172 (E): HA 4.300 4.300 4.500 -0.200 RESID 172 (E): CA 57.180 57.180 56.369 0.811 RESID 172 (E): CB 31.500 31.500 30.770 0.730 RESID 172 (E): H 8.290 8.290 8.591 -0.301 RESID 173 (V): N 108.830 108.830 117.550 -8.720 RESID 173 (V): HA 5.510 5.510 4.554 0.956 RESID 173 (V): CA 58.440 58.440 60.618 -2.178 RESID 173 (V): CB 36.250 36.250 36.430 -0.180 RESID 173 (V): H 7.240 7.240 7.474 -0.234 RESID 174 (E): N 118.050 118.050 122.141 -4.091 RESID 174 (E): HA 4.810 4.810 4.759 0.051 RESID 174 (E): CA 54.810 54.810 54.434 0.376 RESID 174 (E): CB 34.430 34.430 33.920 0.510 RESID 174 (E): H 8.900 8.900 9.194 -0.294 RESID 175 (K): N 124.160 124.160 125.515 -1.355 RESID 175 (K): HA 4.460 4.460 4.236 0.224 RESID 175 (K): CA 58.020 58.020 55.349 2.671 RESID 175 (K): CB 33.560 33.560 31.657 1.903 RESID 175 (K): H 8.960 8.960 8.764 0.196 RESID 176 (I): N 124.620 124.620 118.232 6.388 RESID 176 (I): HA 4.220 4.220 3.813 0.407 RESID 176 (I): CA 61.780 61.780 62.267 -0.488 RESID 176 (I): CB 39.030 39.030 36.131 2.899 RESID 176 (I): H 8.140 8.140 8.226 -0.086 N HA C CA CB H RESID 5 (K): ----- -0.470 ----- 1.790 -0.896 ----- RESID 6 (K): 2.897 -0.028 ----- 0.764 0.371 0.237 RESID 7 (W): 0.606 -0.078 ----- 0.886 0.427 0.106 RESID 8 (Y): -0.362 -0.308 ----- 0.935 -0.256 -0.178 RESID 9 (I): -1.506 -0.902 ----- 0.198 0.120 0.198 RESID 10 (V): 0.364 -0.604 ----- -1.348 -0.265 0.087 RESID 11 (L): -1.846 0.079 ----- -0.710 1.567 -0.543 RESID 12 (T): 1.215 0.068 ----- -0.890 0.032 0.761 RESID 13 (M): -0.640 -0.512 ----- 0.748 -1.438 -0.543 RESID 14 (S): ----- 0.059 ----- -0.317 -0.526 ----- RESID 15 (G): 5.439 ----- ----- -0.184 ----- 0.653 RESID 16 (Y): 0.190 -0.013 ----- -0.100 -0.707 -0.207 RESID 17 (E): 0.782 -0.260 ----- 1.815 -0.134 1.816 RESID 18 (E): -1.277 -0.206 ----- 1.475 -0.642 0.218 RESID 19 (K): 0.204 0.096 ----- -0.795 -0.595 -0.280 RESID 20 (V): 0.462 -0.212 ----- 1.644 0.449 -0.197 RESID 21 (K): -0.301 -0.063 ----- 0.558 1.353 -0.386 RESID 22 (E): -2.570 0.133 ----- -0.350 0.491 0.325 RESID 23 (N): -1.552 0.015 ----- -0.503 0.503 -0.069 RESID 24 (I): 0.823 -0.075 ----- 2.989 1.520 0.170 RESID 25 (E): -2.265 0.005 ----- 0.607 -0.217 0.226 RESID 26 (K): -0.610 0.019 ----- 0.267 -0.141 0.694 RESID 27 (K): 1.688 0.145 ----- 0.072 0.466 -0.523 RESID 28 (V): 3.502 -0.539 ----- 2.967 0.002 0.727 RESID 29 (E): -2.421 -0.029 ----- -0.034 0.633 0.077 RESID 30 (A): -0.899 0.095 ----- -0.144 0.527 0.318 RESID 31 (T): -2.723 0.101 ----- 1.197 1.850 0.396 RESID 32 (G): ----- ----- ----- 0.778 ----- ----- RESID 33 (I): -5.120 0.322 ----- 1.832 2.414 0.000 RESID 34 (K): 0.796 0.023 ----- -0.261 1.114 -0.500 RESID 35 (N): ----- -0.240 ----- 0.765 -0.986 ----- RESID 36 (L): -0.452 -0.080 ----- 0.312 0.910 0.242 RESID 37 (V): -0.311 0.357 ----- -0.822 0.895 0.175 RESID 38 (G): 2.105 ----- ----- 0.359 ----- 0.838 RESID 39 (R): 5.565 -0.379 ----- 1.849 0.667 0.429 RESID 40 (I): -4.991 0.901 ----- 0.305 1.353 -0.594 RESID 41 (V): 3.435 -0.164 ----- 0.678 1.128 0.112 RESID 42 (I): 6.384 0.164 ----- 0.785 -0.143 0.105 RESID 43 (P): ----- 0.000 ----- -1.760 -0.329 ----- RESID 44 (I): 3.361 0.707 ----- -4.015 3.572 0.689 RESID 45 (R): 2.209 0.289 ----- -1.309 0.879 0.967 RESID 52 (S): ----- 0.260 ----- -2.012 0.781 ----- RESID 53 (E): -3.472 0.232 ----- -0.954 1.566 -0.338 RESID 54 (K): 7.903 0.390 ----- 0.264 1.857 0.658 RESID 55 (L): 2.906 -0.015 ----- 0.369 1.077 -0.476 RESID 56 (F): 0.788 -0.005 ----- -0.139 -0.067 1.166 RESID 57 (P): ----- -0.118 ----- 0.819 -0.373 ----- RESID 58 (G): 3.462 ----- ----- -0.282 ----- 1.896 RESID 59 (Y): -2.887 0.303 ----- -2.957 -0.173 0.283 RESID 60 (V): -1.790 0.160 ----- 1.153 -0.874 0.524 RESID 61 (F): 1.831 -0.631 ----- 2.607 -1.181 -0.091 RESID 62 (V): 7.106 0.080 ----- 1.772 -0.380 0.096 RESID 63 (E): 8.298 -0.727 ----- -0.017 -1.788 0.380 RESID 64 (M): -0.486 0.292 ----- 1.375 -1.574 1.309 RESID 65 (I): 3.201 -0.177 ----- -0.465 -0.119 -0.318 RESID 66 (M): -3.942 0.396 ----- -3.617 -3.498 -0.607 RESID 67 (N): 2.678 -0.192 ----- -1.771 -1.972 -0.638 RESID 68 (D): ----- -0.162 ----- 0.632 -0.056 ----- RESID 69 (E): -0.220 -0.204 ----- 1.399 -0.329 -0.594 RESID 70 (A): 0.571 -0.337 ----- 0.649 2.225 0.726 RESID 71 (Y): -2.393 -0.159 ----- -0.102 0.195 -0.029 RESID 72 (N): -1.299 -0.060 ----- 0.350 -0.124 0.264 RESID 73 (F): 0.745 -0.272 ----- 0.993 -0.170 0.445 RESID 74 (V): -0.523 0.112 ----- 0.408 0.877 -0.418 RESID 75 (R): -4.161 -0.089 ----- -0.701 -0.331 0.683 RESID 76 (S): -3.347 -0.019 ----- -0.748 0.744 -0.443 RESID 77 (V): 4.526 0.058 ----- 1.157 0.611 -0.565 RESID 78 (P): ----- -0.174 ----- 1.216 -0.199 ----- RESID 79 (Y): -3.943 -0.235 ----- 1.606 -0.906 -0.192 RESID 80 (V): 2.351 -0.338 ----- 1.635 -0.406 0.341 RESID 81 (M): 0.539 0.258 ----- -1.630 0.343 0.436 RESID 82 (G): 0.265 ----- ----- -0.186 ----- -0.008 RESID 83 (F): -1.029 0.317 ----- 0.121 0.877 0.595 RESID 84 (V): 1.837 -0.109 ----- 2.256 -0.907 0.370 RESID 85 (S): 3.974 0.569 ----- 0.876 2.729 0.469 RESID 86 (S): -3.180 0.635 ----- -2.280 0.616 -0.338 RESID 88 (G): ----- ----- ----- 0.574 ----- ----- RESID 89 (Q): -2.190 0.709 ----- -4.021 1.995 -0.526 RESID 90 (P): ----- -0.152 ----- 0.447 -0.696 ----- RESID 91 (V): 0.898 -0.478 ----- 3.916 2.339 0.038 RESID 92 (P): ----- 0.005 ----- -0.357 -0.394 ----- RESID 93 (V): 0.187 -0.061 ----- -0.393 0.488 0.602 RESID 94 (K): 1.621 ----- ----- 1.028 0.246 0.528 RESID 96 (R): ----- -0.001 ----- 0.534 0.114 ----- RESID 97 (E): -1.937 -0.138 ----- 0.904 -0.786 -1.329 RESID 98 (M): -6.143 0.537 ----- -3.676 -1.442 -0.685 RESID 99 (R): 0.204 0.083 ----- 0.406 0.613 -1.116 RESID 100 (P): ----- -0.227 ----- 0.309 -0.782 ----- RESID 101 (I): -5.039 -0.683 ----- -0.054 -1.943 -1.552 RESID 102 (L): -2.398 0.033 ----- -1.019 0.409 -0.582 RESID 103 (R): -0.188 0.490 ----- 0.898 0.827 0.785 RESID 104 (L): 2.558 -0.062 ----- 1.046 0.075 1.152 RESID 105 (A): -0.396 0.265 ----- -0.385 0.900 -0.374 RESID 106 (G): 0.061 ----- ----- -0.133 ----- 0.100 RESID 107 (L): -0.821 0.230 ----- -0.805 0.913 0.220 RESID 108 (E): 1.971 -0.129 ----- 0.528 1.270 -0.564 RESID 109 (E): 3.873 ----- ----- ----- ----- 0.050 RESID 110 (Y): -4.924 -0.113 ----- -0.824 0.021 -0.517 RESID 111 (E): 0.068 0.160 ----- -0.255 0.901 -0.065 RESID 112 (E): 4.568 -0.134 ----- 1.663 -0.563 0.254 RESID 113 (K): 1.192 0.265 ----- -1.221 0.158 -0.116 RESID 114 (K): -2.071 0.088 ----- -0.501 1.242 -0.803 RESID 115 (K): 6.954 0.519 ----- -2.110 2.088 0.413 RESID 116 (P): ----- 0.265 ----- -0.481 1.872 ----- RESID 117 (V): 9.730 0.467 ----- -2.112 0.595 0.948 RESID 118 (K): 2.399 -0.048 ----- 0.458 0.128 0.909 RESID 119 (V): -0.234 0.114 ----- -1.268 0.912 -0.593 RESID 120 (E): 2.009 -0.025 ----- 0.920 -2.758 -0.228 RESID 121 (L): 3.231 0.068 ----- 0.704 -0.086 -0.261 RESID 122 (G): ----- ----- ----- 0.380 ----- ----- RESID 123 (F): -6.024 0.338 ----- 0.606 2.554 -0.667 RESID 124 (K): -1.387 -0.096 ----- 0.234 -0.188 0.261 RESID 125 (V): -1.610 -0.324 ----- 1.153 -0.677 -0.187 RESID 126 (G): 0.349 ----- ----- -0.420 ----- -0.163 RESID 127 (D): -0.962 0.124 ----- -0.071 0.390 0.177 RESID 128 (M): 0.636 0.479 ----- -0.916 -1.024 0.381 RESID 129 (V): -4.457 0.335 ----- -1.154 0.669 -0.246 RESID 130 (K): -3.746 -0.348 ----- 0.373 -1.583 0.075 RESID 131 (I): 3.412 0.289 ----- -0.326 -1.667 -0.214 RESID 132 (I): 0.709 0.313 ----- 0.242 -0.157 0.271 RESID 133 (S): -2.686 -0.056 ----- -0.700 -1.747 -0.460 RESID 134 (G): -1.131 ----- ----- -0.027 ----- 0.872 RESID 135 (P): ----- -0.147 ----- 0.933 -0.320 ----- RESID 136 (F): -3.620 -0.391 ----- 2.197 -0.817 0.907 RESID 137 (E): -0.551 -0.600 ----- 0.225 0.440 -0.271 RESID 138 (D): 3.696 -1.296 ----- 2.439 1.526 0.702 RESID 139 (F): 1.252 -0.236 ----- 2.257 -3.122 0.882 RESID 140 (A): -1.068 0.742 ----- -0.360 0.538 -0.117 RESID 141 (G): -3.575 ----- ----- 1.226 ----- -0.337 RESID 142 (V): -2.342 0.373 ----- -1.039 0.516 -0.902 RESID 143 (I): -1.786 -0.148 ----- 0.681 0.808 0.206 RESID 144 (K): -0.133 0.206 ----- -1.642 -0.090 0.727 RESID 145 (E): -0.891 -0.092 ----- 0.166 0.349 -0.062 RESID 146 (I): 0.763 -0.012 ----- 1.170 1.084 0.002 RESID 147 (D): -2.480 0.122 ----- -0.906 -0.877 0.134 RESID 148 (P): ----- -0.195 ----- 1.623 -0.348 ----- RESID 149 (E): 2.075 0.179 ----- 0.838 0.438 -0.787 RESID 150 (R): -2.142 -0.269 ----- 0.542 -0.710 -0.444 RESID 151 (Q): -1.248 -0.420 ----- 0.489 -0.247 -0.385 RESID 152 (E): -5.396 0.165 ----- -0.660 0.866 -0.350 RESID 153 (L): -4.397 -0.025 ----- -1.763 0.113 1.054 RESID 154 (K): -3.649 -0.043 ----- -0.472 0.095 0.148 RESID 155 (V): 5.334 -0.123 ----- 0.561 -0.856 1.144 RESID 156 (N): -1.783 0.353 ----- -1.800 0.083 0.037 RESID 157 (V): -0.290 0.131 ----- -0.314 -0.435 -0.649 RESID 158 (T): 0.716 -0.175 ----- 0.653 0.007 0.426 RESID 159 (I): -1.729 -0.073 ----- -0.381 -1.473 -0.560 RESID 160 (F): 0.084 0.272 ----- -0.766 0.472 0.060 RESID 161 (G): -0.595 ----- ----- 0.148 ----- -0.105 RESID 162 (R): 0.781 0.120 ----- -0.227 0.091 0.252 RESID 163 (E): 1.071 -0.640 ----- 1.695 -0.796 -0.026 RESID 164 (T): 5.258 0.041 ----- -0.040 1.633 0.145 RESID 165 (P): ----- 0.509 ----- -0.811 0.472 ----- RESID 166 (V): 3.242 -0.338 ----- 2.110 0.253 0.683 RESID 167 (V): 4.798 0.592 ----- 0.778 -0.300 0.008 RESID 168 (L): 3.898 -0.007 ----- 0.098 0.904 0.954 RESID 169 (H): 3.451 0.211 ----- 1.113 2.935 0.512 RESID 170 (V): -5.299 -0.228 ----- -0.925 -0.261 -0.956 RESID 171 (S): 2.766 0.101 ----- -0.383 1.267 0.023 RESID 172 (E): -1.711 -0.200 ----- 0.811 0.730 -0.301 RESID 173 (V): -8.720 0.956 ----- -2.178 -0.180 -0.234 RESID 174 (E): -4.091 0.051 ----- 0.376 0.510 -0.294 RESID 175 (K): -1.355 0.224 ----- 2.671 1.903 0.196 RESID 176 (I): 6.388 0.407 ----- -0.488 2.899 -0.086 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 145 Average Difference: -0.121 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 174 Average Difference: -0.026 +/- 0.371 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: 1.306 ppm Count: 164 Average Difference: -0.121 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 152 Average Difference: -0.206 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 145 Average Difference: -0.078 +/- 0.575 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.300 4.300 4.176 0.124 RESID 2 (A): CA 52.580 52.580 53.942 -1.362 RESID 2 (A): CB 19.520 19.520 18.765 0.755 RESID 5 (K): HA 4.020 4.020 4.584 -0.564 RESID 5 (K): CA 57.010 57.010 55.089 1.921 RESID 5 (K): CB 34.070 34.070 35.564 -1.494 RESID 6 (K): N 121.780 121.780 119.916 1.864 RESID 6 (K): HA 4.610 4.610 4.672 -0.062 RESID 6 (K): CA 54.380 54.380 54.535 -0.155 RESID 6 (K): CB 36.280 36.280 35.762 0.518 RESID 6 (K): H 8.200 8.200 8.028 0.172 RESID 7 (W): N 119.830 119.830 118.923 0.907 RESID 7 (W): HA 5.050 5.050 5.142 -0.092 RESID 7 (W): CA 57.360 57.360 56.492 0.868 RESID 7 (W): CB 31.110 31.110 30.801 0.309 RESID 7 (W): H 8.560 8.560 8.426 0.134 RESID 8 (Y): N 119.950 119.950 121.000 -1.050 RESID 8 (Y): HA 4.730 4.730 4.855 -0.125 RESID 8 (Y): CA 57.200 57.200 56.102 1.098 RESID 8 (Y): CB 42.050 42.050 42.136 -0.086 RESID 8 (Y): H 9.240 9.240 9.101 0.139 RESID 9 (I): N 119.610 119.610 120.485 -0.875 RESID 9 (I): HA 4.100 4.100 4.639 -0.539 RESID 9 (I): CA 61.320 61.320 60.033 1.287 RESID 9 (I): CB 38.620 38.620 38.952 -0.332 RESID 9 (I): H 9.270 9.270 8.712 0.558 RESID 10 (V): N 128.380 128.380 126.311 2.069 RESID 10 (V): HA 3.800 3.800 4.576 -0.776 RESID 10 (V): CA 61.420 61.420 60.423 0.997 RESID 10 (V): CB 32.900 32.900 34.291 -1.391 RESID 10 (V): H 9.000 9.000 8.021 0.979 RESID 11 (L): N 125.330 125.330 125.735 -0.405 RESID 11 (L): HA 5.080 5.080 5.530 -0.450 RESID 11 (L): CA 53.040 53.040 52.865 0.175 RESID 11 (L): CB 44.240 44.240 41.561 2.679 RESID 11 (L): H 8.190 8.190 8.852 -0.662 RESID 12 (T): N 116.620 116.620 111.382 5.238 RESID 12 (T): HA 4.750 4.750 4.804 -0.054 RESID 12 (T): CA 59.740 59.740 60.243 -0.503 RESID 12 (T): CB 70.740 70.740 72.168 -1.428 RESID 12 (T): H 9.150 9.150 8.655 0.495 RESID 13 (M): N 120.640 120.640 120.852 -0.212 RESID 13 (M): HA 4.380 4.380 4.756 -0.376 RESID 13 (M): CA 55.650 55.650 55.006 0.644 RESID 13 (M): CB 33.480 33.480 33.410 0.070 RESID 13 (M): H 8.280 8.280 8.756 -0.476 RESID 14 (S): HA 4.240 4.240 4.268 -0.028 RESID 14 (S): CA 60.050 60.050 60.710 -0.660 RESID 14 (S): CB 62.840 62.840 63.709 -0.869 RESID 15 (G): N 116.580 116.580 113.162 3.418 RESID 15 (G): CA 45.310 45.310 45.152 0.158 RESID 15 (G): H 9.150 9.150 8.823 0.327 RESID 16 (Y): N 119.700 119.700 119.126 0.574 RESID 16 (Y): HA 4.450 4.450 4.679 -0.229 RESID 16 (Y): CA 58.600 58.600 58.073 0.527 RESID 16 (Y): CB 38.030 38.030 39.352 -1.322 RESID 16 (Y): H 8.000 8.000 8.480 -0.480 RESID 17 (E): N 123.180 123.180 122.064 1.116 RESID 17 (E): HA 3.600 3.600 3.900 -0.300 RESID 17 (E): CA 62.540 62.540 60.696 1.844 RESID 17 (E): CB 28.630 28.630 28.812 -0.182 RESID 17 (E): H 10.430 10.430 8.539 1.891 RESID 18 (E): N 116.360 116.360 117.985 -1.625 RESID 18 (E): HA 3.810 3.810 4.042 -0.232 RESID 18 (E): CA 60.820 60.820 59.462 1.358 RESID 18 (E): CB 28.410 28.410 28.998 -0.588 RESID 18 (E): H 9.090 9.090 8.855 0.235 RESID 19 (K): N 119.760 119.760 118.048 1.712 RESID 19 (K): HA 4.170 4.170 4.087 0.083 RESID 19 (K): CA 58.390 58.390 58.983 -0.593 RESID 19 (K): CB 31.870 31.870 32.282 -0.412 RESID 19 (K): H 7.460 7.460 7.472 -0.012 RESID 20 (V): N 121.290 121.290 121.007 0.283 RESID 20 (V): HA 3.680 3.680 3.851 -0.171 RESID 20 (V): CA 68.080 68.080 66.700 1.380 RESID 20 (V): CB 31.380 31.380 31.917 -0.537 RESID 20 (V): H 8.310 8.310 8.419 -0.109 RESID 21 (K): N 119.620 119.620 120.720 -1.100 RESID 21 (K): HA 3.860 3.860 3.890 -0.030 RESID 21 (K): CA 60.830 60.830 60.297 0.533 RESID 21 (K): CB 33.590 33.590 32.379 1.211 RESID 21 (K): H 7.860 7.860 8.316 -0.456 RESID 22 (E): N 116.940 116.940 118.078 -1.138 RESID 22 (E): HA 4.200 4.200 3.981 0.219 RESID 22 (E): CA 59.100 59.100 59.464 -0.364 RESID 22 (E): CB 30.000 30.000 29.358 0.642 RESID 22 (E): H 8.160 8.160 7.865 0.295 RESID 23 (N): N 117.540 117.540 119.087 -1.547 RESID 23 (N): HA 4.530 4.530 4.549 -0.019 RESID 23 (N): CA 56.150 56.150 56.417 -0.267 RESID 23 (N): CB 39.050 39.050 38.852 0.198 RESID 23 (N): H 8.540 8.540 7.827 0.713 RESID 24 (I): N 121.520 121.520 120.949 0.571 RESID 24 (I): HA 3.660 3.660 3.683 -0.023 RESID 24 (I): CA 67.060 67.060 63.861 3.199 RESID 24 (I): CB 38.130 38.130 36.447 1.683 RESID 24 (I): H 8.800 8.800 8.612 0.188 RESID 25 (E): N 118.660 118.660 119.762 -1.102 RESID 25 (E): HA 3.890 3.890 3.837 0.053 RESID 25 (E): CA 60.510 60.510 59.816 0.694 RESID 25 (E): CB 29.360 29.360 29.317 0.044 RESID 25 (E): H 8.290 8.290 7.866 0.424 RESID 26 (K): N 118.220 118.220 118.690 -0.470 RESID 26 (K): HA 4.200 4.200 4.106 0.094 RESID 26 (K): CA 59.100 59.100 58.968 0.132 RESID 26 (K): CB 32.570 32.570 32.588 -0.018 RESID 26 (K): H 8.650 8.650 7.620 1.030 RESID 27 (K): N 121.810 121.810 120.836 0.974 RESID 27 (K): HA 4.260 4.260 3.981 0.279 RESID 27 (K): CA 59.520 59.520 59.487 0.033 RESID 27 (K): CB 32.950 32.950 32.423 0.527 RESID 27 (K): H 8.000 8.000 8.382 -0.382 RESID 28 (V): N 122.370 122.370 117.626 4.744 RESID 28 (V): HA 3.660 3.660 3.915 -0.255 RESID 28 (V): CA 67.060 67.060 65.626 1.434 RESID 28 (V): CB 31.940 31.940 31.496 0.444 RESID 28 (V): H 8.710 8.710 7.898 0.812 RESID 29 (E): N 118.960 118.960 121.574 -2.614 RESID 29 (E): HA 4.050 4.050 3.997 0.053 RESID 29 (E): CA 59.150 59.150 59.146 0.004 RESID 29 (E): CB 29.850 29.850 29.342 0.508 RESID 29 (E): H 7.640 7.640 7.483 0.157 RESID 30 (A): N 119.820 119.820 119.432 0.388 RESID 30 (A): HA 4.260 4.260 4.141 0.119 RESID 30 (A): CA 54.570 54.570 54.230 0.340 RESID 30 (A): CB 19.290 19.290 19.059 0.231 RESID 30 (A): H 8.250 8.250 7.803 0.447 RESID 31 (T): N 106.190 106.190 108.025 -1.835 RESID 31 (T): HA 4.400 4.400 4.259 0.141 RESID 31 (T): CA 62.780 62.780 61.545 1.235 RESID 31 (T): CB 71.500 71.500 69.954 1.546 RESID 31 (T): H 7.970 7.970 7.349 0.621 RESID 32 (G): CA 46.330 46.330 45.265 1.065 RESID 33 (I): N 119.090 119.090 121.325 -2.235 RESID 33 (I): HA 4.230 4.230 4.097 0.133 RESID 33 (I): CA 61.220 61.220 60.590 0.630 RESID 33 (I): CB 37.120 37.120 36.213 0.907 RESID 33 (I): H 7.490 7.490 7.424 0.066 RESID 34 (K): N 123.550 123.550 125.981 -2.431 RESID 34 (K): HA 4.270 4.270 4.191 0.079 RESID 34 (K): CA 57.300 57.300 57.871 -0.571 RESID 34 (K): CB 33.170 33.170 32.844 0.326 RESID 34 (K): H 7.880 7.880 7.887 -0.007 RESID 35 (N): HA 4.540 4.540 4.784 -0.244 RESID 35 (N): CA 54.190 54.190 53.642 0.548 RESID 35 (N): CB 37.990 37.990 38.587 -0.597 RESID 36 (L): N 117.980 117.980 120.908 -2.928 RESID 36 (L): HA 4.370 4.370 4.580 -0.210 RESID 36 (L): CA 56.410 56.410 56.426 -0.016 RESID 36 (L): CB 43.880 43.880 44.458 -0.578 RESID 36 (L): H 7.640 7.640 7.401 0.239 RESID 37 (V): N 116.140 116.140 117.501 -1.361 RESID 37 (V): HA 4.310 4.310 4.123 0.187 RESID 37 (V): CA 61.400 61.400 61.123 0.277 RESID 37 (V): CB 34.360 34.360 32.931 1.429 RESID 37 (V): H 7.430 7.430 7.320 0.110 RESID 38 (G): N 116.760 116.760 116.101 0.659 RESID 38 (G): CA 44.770 44.770 44.304 0.466 RESID 38 (G): H 9.100 9.100 9.057 0.043 RESID 39 (R): N 126.690 126.690 120.756 5.934 RESID 39 (R): HA 4.220 4.220 4.567 -0.347 RESID 39 (R): CA 57.320 57.320 55.439 1.881 RESID 39 (R): CB 32.400 32.400 31.768 0.632 RESID 39 (R): H 8.600 8.600 7.944 0.656 RESID 40 (I): N 117.670 117.670 122.228 -4.558 RESID 40 (I): HA 5.310 5.310 4.586 0.724 RESID 40 (I): CA 60.750 60.750 60.499 0.251 RESID 40 (I): CB 41.290 41.290 39.631 1.659 RESID 40 (I): H 7.920 7.920 8.424 -0.504 RESID 41 (V): N 125.420 125.420 125.963 -0.543 RESID 41 (V): HA 4.640 4.640 4.565 0.075 RESID 41 (V): CA 61.130 61.130 60.879 0.251 RESID 41 (V): CB 36.670 36.670 36.475 0.195 RESID 41 (V): H 9.720 9.720 9.473 0.247 RESID 42 (I): N 125.680 125.680 120.882 4.798 RESID 42 (I): HA 4.820 4.820 4.850 -0.030 RESID 42 (I): CA 58.340 58.340 58.300 0.040 RESID 42 (I): CB 40.300 40.300 40.720 -0.420 RESID 42 (I): H 8.610 8.610 8.596 0.014 RESID 43 (P): HA 4.600 4.600 4.448 0.152 RESID 43 (P): CA 63.130 63.130 65.115 -1.985 RESID 43 (P): CB 31.770 31.770 31.626 0.144 RESID 44 (I): N 123.410 123.410 114.904 8.506 RESID 44 (I): HA 4.750 4.750 4.208 0.542 RESID 44 (I): CA 59.740 59.740 62.037 -2.297 RESID 44 (I): CB 41.360 41.360 38.014 3.346 RESID 44 (I): H 8.530 8.530 7.804 0.726 RESID 45 (R): N 122.390 122.390 121.684 0.706 RESID 45 (R): HA 4.380 4.380 4.089 0.291 RESID 45 (R): CA 56.360 56.360 57.456 -1.096 RESID 45 (R): CB 31.700 31.700 30.537 1.163 RESID 45 (R): H 8.440 8.440 7.567 0.873 RESID 52 (S): HA 4.510 4.510 4.604 -0.094 RESID 52 (S): CA 58.340 58.340 57.900 0.440 RESID 52 (S): CB 64.070 64.070 64.234 -0.164 RESID 53 (E): N 122.640 122.640 125.012 -2.372 RESID 53 (E): HA 4.430 4.430 4.135 0.295 RESID 53 (E): CA 55.810 55.810 57.980 -2.170 RESID 53 (E): CB 31.680 31.680 30.152 1.528 RESID 53 (E): H 8.200 8.200 8.883 -0.683 RESID 54 (K): N 123.670 123.670 114.347 9.323 RESID 54 (K): HA 4.390 4.390 4.050 0.340 RESID 54 (K): CA 56.710 56.710 56.358 0.352 RESID 54 (K): CB 32.040 32.040 30.376 1.664 RESID 54 (K): H 8.480 8.480 7.847 0.633 RESID 55 (L): N 124.190 124.190 120.422 3.768 RESID 55 (L): HA 3.850 3.850 3.890 -0.040 RESID 55 (L): CA 57.230 57.230 55.942 1.288 RESID 55 (L): CB 43.730 43.730 42.777 0.953 RESID 55 (L): H 7.450 7.450 7.748 -0.298 RESID 56 (F): N 115.250 115.250 114.150 1.100 RESID 56 (F): HA 4.760 4.760 4.836 -0.076 RESID 56 (F): CA 53.950 53.950 54.375 -0.425 RESID 56 (F): CB 39.520 39.520 40.576 -1.056 RESID 56 (F): H 8.940 8.940 7.729 1.211 RESID 57 (P): HA 4.230 4.230 4.436 -0.206 RESID 57 (P): CA 64.460 64.460 63.469 0.991 RESID 57 (P): CB 31.570 31.570 32.106 -0.536 RESID 58 (G): N 114.370 114.370 110.497 3.873 RESID 58 (G): CA 45.470 45.470 45.890 -0.420 RESID 58 (G): H 10.660 10.660 8.734 1.926 RESID 59 (Y): N 118.230 118.230 121.191 -2.961 RESID 59 (Y): HA 5.220 5.220 4.839 0.381 RESID 59 (Y): CA 54.540 54.540 58.143 -3.603 RESID 59 (Y): CB 39.190 39.190 39.546 -0.356 RESID 59 (Y): H 7.760 7.760 7.738 0.022 RESID 60 (V): N 120.900 120.900 122.329 -1.429 RESID 60 (V): HA 4.180 4.180 4.516 -0.336 RESID 60 (V): CA 62.380 62.380 60.797 1.583 RESID 60 (V): CB 34.570 34.570 35.404 -0.834 RESID 60 (V): H 8.790 8.790 8.401 0.389 RESID 61 (F): N 127.100 127.100 124.674 2.426 RESID 61 (F): HA 5.090 5.090 5.582 -0.492 RESID 61 (F): CA 58.240 58.240 56.331 1.909 RESID 61 (F): CB 39.400 39.400 41.405 -2.005 RESID 61 (F): H 8.490 8.490 8.621 -0.131 RESID 62 (V): N 123.500 123.500 122.162 1.338 RESID 62 (V): HA 4.950 4.950 4.367 0.583 RESID 62 (V): CA 61.300 61.300 60.327 0.973 RESID 62 (V): CB 35.450 35.450 35.812 -0.362 RESID 62 (V): H 9.430 9.430 8.975 0.455 RESID 63 (E): N 132.530 132.530 126.663 5.867 RESID 63 (E): HA 4.390 4.390 5.103 -0.713 RESID 63 (E): CA 53.970 53.970 54.362 -0.392 RESID 63 (E): CB 29.750 29.750 30.618 -0.868 RESID 63 (E): H 8.410 8.410 7.716 0.694 RESID 64 (M): N 121.990 121.990 122.183 -0.193 RESID 64 (M): HA 5.200 5.200 5.162 0.038 RESID 64 (M): CA 55.670 55.670 54.282 1.388 RESID 64 (M): CB 36.650 36.650 37.397 -0.747 RESID 64 (M): H 9.690 9.690 8.510 1.180 RESID 65 (I): N 121.320 121.320 117.133 4.187 RESID 65 (I): HA 4.200 4.200 4.635 -0.435 RESID 65 (I): CA 60.660 60.660 60.407 0.253 RESID 65 (I): CB 38.520 38.520 39.214 -0.694 RESID 65 (I): H 8.040 8.040 8.134 -0.094 RESID 66 (M): N 123.000 123.000 127.555 -4.555 RESID 66 (M): HA 4.800 4.800 4.464 0.336 RESID 66 (M): CA 52.940 52.940 55.441 -2.501 RESID 66 (M): CB 29.770 29.770 31.425 -1.655 RESID 66 (M): H 7.980 7.980 8.777 -0.797 RESID 67 (N): N 123.240 123.240 124.896 -1.656 RESID 67 (N): HA 4.590 4.590 4.943 -0.353 RESID 67 (N): CA 51.180 51.180 52.293 -1.113 RESID 67 (N): CB 38.750 38.750 41.252 -2.502 RESID 67 (N): H 7.450 7.450 8.002 -0.552 RESID 68 (D): HA 4.320 4.320 4.436 -0.116 RESID 68 (D): CA 58.170 58.170 57.140 1.030 RESID 68 (D): CB 40.670 40.670 40.463 0.207 RESID 69 (E): N 119.550 119.550 120.089 -0.539 RESID 69 (E): HA 4.050 4.050 3.834 0.216 RESID 69 (E): CA 59.840 59.840 58.665 1.175 RESID 69 (E): CB 29.210 29.210 29.063 0.147 RESID 69 (E): H 8.100 8.100 8.568 -0.468 RESID 70 (A): N 123.570 123.570 122.147 1.423 RESID 70 (A): HA 3.960 3.960 4.293 -0.333 RESID 70 (A): CA 55.460 55.460 54.977 0.483 RESID 70 (A): CB 20.210 20.210 17.834 2.376 RESID 70 (A): H 8.670 8.670 8.410 0.260 RESID 71 (Y): N 117.620 117.620 119.843 -2.223 RESID 71 (Y): HA 3.860 3.860 3.986 -0.126 RESID 71 (Y): CA 61.760 61.760 62.459 -0.699 RESID 71 (Y): CB 38.710 38.710 38.321 0.389 RESID 71 (Y): H 8.520 8.520 7.735 0.785 RESID 72 (N): N 116.000 116.000 117.488 -1.488 RESID 72 (N): HA 4.240 4.240 4.236 0.004 RESID 72 (N): CA 56.370 56.370 55.896 0.474 RESID 72 (N): CB 38.560 38.560 37.805 0.755 RESID 72 (N): H 8.200 8.200 7.804 0.396 RESID 73 (F): N 121.670 121.670 117.999 3.671 RESID 73 (F): HA 4.100 4.100 4.521 -0.421 RESID 73 (F): CA 61.320 61.320 59.562 1.758 RESID 73 (F): CB 39.470 39.470 38.677 0.793 RESID 73 (F): H 8.200 8.200 7.780 0.420 RESID 74 (V): N 117.970 117.970 121.409 -3.439 RESID 74 (V): HA 3.530 3.530 3.736 -0.206 RESID 74 (V): CA 66.510 66.510 65.875 0.635 RESID 74 (V): CB 32.350 32.350 31.069 1.281 RESID 74 (V): H 7.980 7.980 8.963 -0.983 RESID 75 (R): N 115.600 115.600 119.551 -3.951 RESID 75 (R): HA 3.780 3.780 4.008 -0.228 RESID 75 (R): CA 57.780 57.780 57.619 0.161 RESID 75 (R): CB 29.070 29.070 29.457 -0.387 RESID 75 (R): H 8.360 8.360 8.144 0.216 RESID 76 (S): N 109.450 109.450 109.924 -0.474 RESID 76 (S): HA 4.290 4.290 4.402 -0.112 RESID 76 (S): CA 58.560 58.560 57.805 0.755 RESID 76 (S): CB 63.860 63.860 63.912 -0.052 RESID 76 (S): H 7.160 7.160 7.452 -0.292 RESID 77 (V): N 127.930 127.930 125.371 2.559 RESID 77 (V): HA 3.980 3.980 4.186 -0.206 RESID 77 (V): CA 61.160 61.160 60.577 0.584 RESID 77 (V): CB 32.100 32.100 32.612 -0.512 RESID 77 (V): H 7.350 7.350 7.763 -0.413 RESID 78 (P): HA 3.940 3.940 4.205 -0.265 RESID 78 (P): CA 64.500 64.500 63.365 1.135 RESID 78 (P): CB 31.420 31.420 31.659 -0.239 RESID 79 (Y): N 110.660 110.660 114.620 -3.960 RESID 79 (Y): HA 3.810 3.810 4.073 -0.263 RESID 79 (Y): CA 60.350 60.350 58.027 2.323 RESID 79 (Y): CB 35.570 35.570 36.513 -0.943 RESID 79 (Y): H 7.820 7.820 8.178 -0.358 RESID 80 (V): N 121.530 121.530 120.173 1.357 RESID 80 (V): HA 3.800 3.800 4.206 -0.406 RESID 80 (V): CA 64.720 64.720 61.644 3.076 RESID 80 (V): CB 31.480 31.480 32.443 -0.963 RESID 80 (V): H 7.700 7.700 7.303 0.397 RESID 81 (M): N 126.560 126.560 126.655 -0.095 RESID 81 (M): HA 4.550 4.550 4.602 -0.052 RESID 81 (M): CA 55.450 55.450 54.869 0.581 RESID 81 (M): CB 33.710 33.710 32.921 0.789 RESID 81 (M): H 9.140 9.140 8.371 0.769 RESID 82 (G): N 104.840 104.840 104.859 -0.019 RESID 82 (G): CA 44.300 44.300 44.698 -0.398 RESID 82 (G): H 7.170 7.170 7.244 -0.074 RESID 83 (F): N 117.510 117.510 118.230 -0.720 RESID 83 (F): HA 5.530 5.530 4.880 0.650 RESID 83 (F): CA 56.240 56.240 56.033 0.207 RESID 83 (F): CB 43.050 43.050 42.503 0.547 RESID 83 (F): H 8.540 8.540 7.935 0.605 RESID 84 (V): N 124.460 124.460 122.418 2.042 RESID 84 (V): HA 3.990 3.990 4.264 -0.274 RESID 84 (V): CA 66.380 66.380 62.296 4.084 RESID 84 (V): CB 31.200 31.200 32.390 -1.190 RESID 84 (V): H 8.670 8.670 8.260 0.410 RESID 85 (S): N 125.090 125.090 121.512 3.578 RESID 85 (S): HA 5.290 5.290 4.667 0.623 RESID 85 (S): CA 58.750 58.750 57.855 0.895 RESID 85 (S): CB 67.990 67.990 64.750 3.240 RESID 85 (S): H 8.610 8.610 8.438 0.172 RESID 86 (S): N 115.890 115.890 117.707 -1.817 RESID 86 (S): HA 5.290 5.290 4.559 0.731 RESID 86 (S): CA 57.760 57.760 59.362 -1.602 RESID 86 (S): CB 64.280 64.280 63.520 0.760 RESID 86 (S): H 8.580 8.580 8.775 -0.195 RESID 88 (G): CA 44.930 44.930 44.689 0.241 RESID 89 (Q): N 118.410 118.410 120.666 -2.256 RESID 89 (Q): HA 4.860 4.860 4.368 0.492 RESID 89 (Q): CA 52.360 52.360 56.288 -3.928 RESID 89 (Q): CB 30.650 30.650 28.421 2.229 RESID 89 (Q): H 7.470 7.470 8.085 -0.615 RESID 90 (P): HA 4.520 4.520 4.555 -0.035 RESID 90 (P): CA 62.940 62.940 62.506 0.434 RESID 90 (P): CB 31.710 31.710 32.325 -0.615 RESID 91 (V): N 120.070 120.070 117.498 2.572 RESID 91 (V): HA 4.200 4.200 4.711 -0.511 RESID 91 (V): CA 62.090 62.090 59.223 2.867 RESID 91 (V): CB 33.740 33.740 31.790 1.950 RESID 91 (V): H 8.110 8.110 8.079 0.030 RESID 92 (P): HA 4.420 4.420 4.410 0.010 RESID 92 (P): CA 61.770 61.770 62.267 -0.497 RESID 92 (P): CB 31.850 31.850 32.185 -0.336 RESID 93 (V): N 123.550 123.550 122.733 0.817 RESID 93 (V): HA 3.930 3.930 4.138 -0.208 RESID 93 (V): CA 62.560 62.560 61.221 1.339 RESID 93 (V): CB 32.400 32.400 32.238 0.162 RESID 93 (V): H 8.790 8.790 7.947 0.843 RESID 94 (K): N 127.710 127.710 126.934 0.776 RESID 94 (K): CA 57.100 57.100 56.356 0.744 RESID 94 (K): CB 33.260 33.260 33.422 -0.162 RESID 94 (K): H 8.970 8.970 8.521 0.449 RESID 96 (R): HA 4.090 4.090 4.057 0.033 RESID 96 (R): CA 58.850 58.850 58.560 0.290 RESID 96 (R): CB 30.120 30.120 29.851 0.269 RESID 97 (E): N 115.180 115.180 117.105 -1.925 RESID 97 (E): HA 4.160 4.160 4.386 -0.226 RESID 97 (E): CA 58.800 58.800 58.110 0.690 RESID 97 (E): CB 30.040 30.040 30.409 -0.369 RESID 97 (E): H 7.040 7.040 8.373 -1.333 RESID 98 (M): N 112.910 112.910 118.184 -5.274 RESID 98 (M): HA 4.650 4.650 4.277 0.373 RESID 98 (M): CA 53.180 53.180 57.742 -4.562 RESID 98 (M): CB 30.440 30.440 32.443 -2.003 RESID 98 (M): H 7.410 7.410 7.296 0.114 RESID 99 (R): N 120.580 120.580 121.124 -0.544 RESID 99 (R): HA 3.930 3.930 3.923 0.007 RESID 99 (R): CA 62.380 62.380 62.396 -0.016 RESID 99 (R): CB 28.580 28.580 28.143 0.437 RESID 99 (R): H 7.330 7.330 8.481 -1.151 RESID 100 (P): HA 3.870 3.870 4.023 -0.153 RESID 100 (P): CA 65.550 65.550 65.208 0.342 RESID 100 (P): CB 30.480 30.480 30.507 -0.027 RESID 101 (I): N 114.020 114.020 118.598 -4.578 RESID 101 (I): HA 3.250 3.250 3.822 -0.572 RESID 101 (I): CA 62.640 62.640 62.321 0.319 RESID 101 (I): CB 34.990 34.990 36.700 -1.710 RESID 101 (I): H 6.300 6.300 7.839 -1.539 RESID 102 (L): N 117.890 117.890 121.011 -3.121 RESID 102 (L): HA 3.720 3.720 3.882 -0.162 RESID 102 (L): CA 57.900 57.900 57.632 0.268 RESID 102 (L): CB 41.350 41.350 40.210 1.140 RESID 102 (L): H 8.050 8.050 8.702 -0.652 RESID 103 (R): N 118.240 118.240 119.547 -1.307 RESID 103 (R): HA 4.420 4.420 4.274 0.146 RESID 103 (R): CA 60.080 60.080 59.286 0.794 RESID 103 (R): CB 30.460 30.460 30.296 0.164 RESID 103 (R): H 8.330 8.330 7.826 0.504 RESID 104 (L): N 121.960 121.960 118.639 3.321 RESID 104 (L): HA 4.100 4.100 4.107 -0.007 RESID 104 (L): CA 58.130 58.130 57.043 1.087 RESID 104 (L): CB 42.470 42.470 42.252 0.218 RESID 104 (L): H 8.550 8.550 7.447 1.103 RESID 105 (A): N 117.500 117.500 117.830 -0.330 RESID 105 (A): HA 4.480 4.480 4.234 0.246 RESID 105 (A): CA 52.210 52.210 52.287 -0.077 RESID 105 (A): CB 20.010 20.010 19.375 0.635 RESID 105 (A): H 7.810 7.810 7.994 -0.184 RESID 106 (G): N 105.720 105.720 106.037 -0.317 RESID 106 (G): CA 45.840 45.840 45.730 0.110 RESID 106 (G): H 7.610 7.610 7.419 0.191 RESID 107 (L): N 118.210 118.210 118.038 0.172 RESID 107 (L): HA 4.420 4.420 4.252 0.168 RESID 107 (L): CA 55.310 55.310 55.809 -0.499 RESID 107 (L): CB 43.160 43.160 42.360 0.800 RESID 107 (L): H 8.140 8.140 8.352 -0.212 RESID 108 (E): N 118.980 118.980 117.717 1.263 RESID 108 (E): HA 4.370 4.370 4.582 -0.212 RESID 108 (E): CA 55.640 55.640 54.712 0.929 RESID 108 (E): CB 33.760 33.760 32.603 1.157 RESID 108 (E): H 7.000 7.000 7.626 -0.626 RESID 109 (E): N 126.820 126.820 123.247 3.573 RESID 109 (E): H 8.650 8.650 8.671 -0.021 RESID 110 (Y): N 117.680 117.680 123.123 -5.443 RESID 110 (Y): HA 4.830 4.830 4.851 -0.021 RESID 110 (Y): CA 56.080 56.080 56.681 -0.601 RESID 110 (Y): CB 39.420 39.420 39.551 -0.131 RESID 110 (Y): H 7.920 7.920 7.976 -0.056 RESID 111 (E): N 120.850 120.850 120.213 0.637 RESID 111 (E): HA 4.430 4.430 4.301 0.129 RESID 111 (E): CA 54.840 54.840 56.355 -1.515 RESID 111 (E): CB 31.770 31.770 30.407 1.363 RESID 111 (E): H 8.500 8.500 8.689 -0.189 RESID 112 (E): N 125.130 125.130 120.104 5.026 RESID 112 (E): HA 4.330 4.330 4.096 0.234 RESID 112 (E): CA 57.150 57.150 57.492 -0.342 RESID 112 (E): CB 30.920 30.920 28.718 2.202 RESID 112 (E): H 8.660 8.660 8.656 0.004 RESID 113 (K): N 125.310 125.310 119.402 5.908 RESID 113 (K): HA 4.540 4.540 4.257 0.283 RESID 113 (K): CA 55.470 55.470 56.842 -1.372 RESID 113 (K): CB 33.290 33.290 32.636 0.654 RESID 113 (K): H 8.600 8.600 8.337 0.263 RESID 114 (K): N 120.070 120.070 119.733 0.337 RESID 114 (K): HA 4.290 4.290 4.072 0.218 RESID 114 (K): CA 56.700 56.700 57.985 -1.285 RESID 114 (K): CB 33.650 33.650 32.353 1.296 RESID 114 (K): H 7.670 7.670 7.924 -0.254 RESID 115 (K): N 123.550 123.550 119.544 4.006 RESID 115 (K): HA 4.700 4.700 4.641 0.059 RESID 115 (K): CA 53.880 53.880 53.366 0.514 RESID 115 (K): CB 33.340 33.340 32.590 0.750 RESID 115 (K): H 8.650 8.650 7.977 0.673 RESID 116 (P): HA 4.620 4.620 4.438 0.182 RESID 116 (P): CA 63.190 63.190 62.110 1.080 RESID 116 (P): CB 33.720 33.720 32.571 1.149 RESID 117 (V): N 123.520 123.520 120.187 3.333 RESID 117 (V): HA 4.890 4.890 4.216 0.674 RESID 117 (V): CA 58.080 58.080 60.937 -2.857 RESID 117 (V): CB 34.620 34.620 34.288 0.332 RESID 117 (V): H 8.240 8.240 8.078 0.162 RESID 118 (K): N 126.560 126.560 127.809 -1.249 RESID 118 (K): HA 4.500 4.500 4.242 0.258 RESID 118 (K): CA 55.410 55.410 56.736 -1.326 RESID 118 (K): CB 33.540 33.540 33.375 0.165 RESID 118 (K): H 9.140 9.140 8.439 0.701 RESID 119 (V): N 119.320 119.320 117.491 1.829 RESID 119 (V): HA 4.150 4.150 4.431 -0.281 RESID 119 (V): CA 62.170 62.170 60.661 1.509 RESID 119 (V): CB 33.410 33.410 34.969 -1.559 RESID 119 (V): H 7.850 7.850 8.104 -0.254 RESID 120 (E): N 122.780 122.780 122.888 -0.108 RESID 120 (E): HA 4.280 4.280 4.432 -0.152 RESID 120 (E): CA 56.130 56.130 55.578 0.552 RESID 120 (E): CB 30.150 30.150 32.635 -2.485 RESID 120 (E): H 8.250 8.250 8.318 -0.068 RESID 121 (L): N 124.100 124.100 120.911 3.189 RESID 121 (L): HA 4.220 4.220 4.389 -0.169 RESID 121 (L): CA 55.410 55.410 55.843 -0.433 RESID 121 (L): CB 42.390 42.390 42.902 -0.512 RESID 121 (L): H 8.150 8.150 8.796 -0.646 RESID 122 (G): CA 45.750 45.750 45.921 -0.171 RESID 123 (F): N 117.520 117.520 115.464 2.056 RESID 123 (F): HA 4.700 4.700 4.728 -0.028 RESID 123 (F): CA 57.200 57.200 56.067 1.133 RESID 123 (F): CB 42.130 42.130 38.913 3.217 RESID 123 (F): H 7.140 7.140 8.017 -0.877 RESID 124 (K): N 120.210 120.210 123.883 -3.673 RESID 124 (K): HA 4.590 4.590 4.309 0.281 RESID 124 (K): CA 54.380 54.380 53.886 0.494 RESID 124 (K): CB 35.890 35.890 36.356 -0.466 RESID 124 (K): H 8.910 8.910 7.888 1.022 RESID 125 (V): N 120.870 120.870 119.915 0.955 RESID 125 (V): HA 3.260 3.260 3.549 -0.289 RESID 125 (V): CA 65.800 65.800 64.933 0.867 RESID 125 (V): CB 31.390 31.390 31.974 -0.584 RESID 125 (V): H 8.280 8.280 8.262 0.018 RESID 126 (G): N 116.260 116.260 116.005 0.255 RESID 126 (G): CA 44.670 44.670 44.870 -0.200 RESID 126 (G): H 8.930 8.930 9.431 -0.501 RESID 127 (D): N 121.210 121.210 122.523 -1.313 RESID 127 (D): HA 4.640 4.640 4.486 0.154 RESID 127 (D): CA 55.500 55.500 55.975 -0.475 RESID 127 (D): CB 41.760 41.760 41.414 0.346 RESID 127 (D): H 7.970 7.970 7.820 0.150 RESID 128 (M): N 120.470 120.470 120.424 0.046 RESID 128 (M): HA 5.190 5.190 4.748 0.442 RESID 128 (M): CA 54.540 54.540 55.481 -0.941 RESID 128 (M): CB 33.620 33.620 34.540 -0.920 RESID 128 (M): H 8.650 8.650 8.389 0.261 RESID 129 (V): N 114.560 114.560 120.370 -5.810 RESID 129 (V): HA 5.110 5.110 4.827 0.283 RESID 129 (V): CA 58.300 58.300 59.467 -1.167 RESID 129 (V): CB 35.920 35.920 35.591 0.329 RESID 129 (V): H 8.880 8.880 9.050 -0.170 RESID 130 (K): N 120.350 120.350 124.643 -4.293 RESID 130 (K): HA 4.740 4.740 4.914 -0.174 RESID 130 (K): CA 54.570 54.570 54.869 -0.299 RESID 130 (K): CB 34.950 34.950 35.218 -0.268 RESID 130 (K): H 9.050 9.050 8.459 0.591 RESID 131 (I): N 127.180 127.180 124.159 3.021 RESID 131 (I): HA 4.330 4.330 4.061 0.269 RESID 131 (I): CA 62.590 62.590 62.661 -0.071 RESID 131 (I): CB 37.370 37.370 39.187 -1.817 RESID 131 (I): H 8.980 8.980 9.181 -0.201 RESID 132 (I): N 120.530 120.530 116.716 3.814 RESID 132 (I): HA 4.770 4.770 4.710 0.060 RESID 132 (I): CA 60.670 60.670 60.583 0.087 RESID 132 (I): CB 39.030 39.030 39.841 -0.811 RESID 132 (I): H 8.670 8.670 8.285 0.385 RESID 133 (S): N 112.190 112.190 115.950 -3.760 RESID 133 (S): HA 4.910 4.910 5.230 -0.320 RESID 133 (S): CA 56.580 56.580 57.550 -0.970 RESID 133 (S): CB 64.760 64.760 66.731 -1.971 RESID 133 (S): H 7.250 7.250 7.663 -0.413 RESID 134 (G): N 111.110 111.110 112.984 -1.874 RESID 134 (G): CA 44.850 44.850 44.934 -0.084 RESID 134 (G): H 9.220 9.220 8.022 1.198 RESID 135 (P): HA 3.380 3.380 4.398 -1.018 RESID 135 (P): CA 65.420 65.420 64.756 0.664 RESID 135 (P): CB 31.410 31.410 31.868 -0.458 RESID 136 (F): N 111.160 111.160 116.281 -5.121 RESID 136 (F): HA 4.000 4.000 4.785 -0.785 RESID 136 (F): CA 58.190 58.190 56.982 1.208 RESID 136 (F): CB 38.040 38.040 38.797 -0.757 RESID 136 (F): H 8.850 8.850 8.026 0.824 RESID 137 (E): N 120.490 120.490 121.039 -0.549 RESID 137 (E): HA 3.360 3.360 4.044 -0.684 RESID 137 (E): CA 58.850 58.850 58.679 0.170 RESID 137 (E): CB 30.110 30.110 29.739 0.371 RESID 137 (E): H 7.020 7.020 7.476 -0.456 RESID 138 (D): N 120.360 120.360 118.767 1.593 RESID 138 (D): HA 2.960 2.960 4.355 -1.395 RESID 138 (D): CA 58.280 58.280 55.745 2.535 RESID 138 (D): CB 40.260 40.260 39.147 1.113 RESID 138 (D): H 9.180 9.180 8.497 0.683 RESID 139 (F): N 120.410 120.410 120.005 0.405 RESID 139 (F): HA 4.500 4.500 4.735 -0.235 RESID 139 (F): CA 59.230 59.230 56.580 2.650 RESID 139 (F): CB 39.830 39.830 42.541 -2.712 RESID 139 (F): H 8.550 8.550 7.656 0.894 RESID 140 (A): N 121.810 121.810 127.828 -6.018 RESID 140 (A): HA 5.450 5.450 4.513 0.937 RESID 140 (A): CA 50.380 50.380 51.593 -1.213 RESID 140 (A): CB 21.920 21.920 20.076 1.844 RESID 140 (A): H 8.300 8.300 8.657 -0.357 RESID 141 (G): N 105.320 105.320 109.409 -4.089 RESID 141 (G): CA 45.850 45.850 44.571 1.279 RESID 141 (G): H 8.760 8.760 8.864 -0.104 RESID 142 (V): N 117.750 117.750 119.704 -1.954 RESID 142 (V): HA 4.950 4.950 4.762 0.188 RESID 142 (V): CA 59.900 59.900 59.865 0.035 RESID 142 (V): CB 35.140 35.140 34.688 0.452 RESID 142 (V): H 7.710 7.710 7.991 -0.281 RESID 143 (I): N 125.750 125.750 127.988 -2.238 RESID 143 (I): HA 3.830 3.830 4.223 -0.393 RESID 143 (I): CA 63.850 63.850 60.697 3.153 RESID 143 (I): CB 38.010 38.010 35.778 2.232 RESID 143 (I): H 8.950 8.950 8.953 -0.003 RESID 144 (K): N 129.890 129.890 130.038 -0.148 RESID 144 (K): HA 4.550 4.550 4.342 0.208 RESID 144 (K): CA 55.470 55.470 56.931 -1.461 RESID 144 (K): CB 33.700 33.700 34.181 -0.481 RESID 144 (K): H 9.460 9.460 8.942 0.518 RESID 145 (E): N 116.400 116.400 118.263 -1.863 RESID 145 (E): HA 4.510 4.510 4.570 -0.060 RESID 145 (E): CA 55.370 55.370 55.584 -0.214 RESID 145 (E): CB 34.530 34.530 33.778 0.752 RESID 145 (E): H 7.690 7.690 7.733 -0.043 RESID 146 (I): N 121.680 121.680 123.121 -1.441 RESID 146 (I): HA 4.390 4.390 4.497 -0.107 RESID 146 (I): CA 61.130 61.130 60.074 1.056 RESID 146 (I): CB 41.670 41.670 40.331 1.339 RESID 146 (I): H 8.600 8.600 8.659 -0.059 RESID 147 (D): N 126.170 126.170 128.707 -2.537 RESID 147 (D): HA 5.280 5.280 5.237 0.043 RESID 147 (D): CA 50.150 50.150 51.380 -1.230 RESID 147 (D): CB 42.160 42.160 43.744 -1.584 RESID 147 (D): H 8.750 8.750 8.641 0.109 RESID 148 (P): HA 4.280 4.280 4.433 -0.153 RESID 148 (P): CA 64.430 64.430 63.013 1.417 RESID 148 (P): CB 32.390 32.390 32.494 -0.104 RESID 149 (E): N 118.410 118.410 116.920 1.490 RESID 149 (E): HA 4.200 4.200 4.052 0.148 RESID 149 (E): CA 59.100 59.100 58.109 0.991 RESID 149 (E): CB 29.750 29.750 29.337 0.412 RESID 149 (E): H 8.040 8.040 8.870 -0.830 RESID 150 (R): N 116.020 116.020 117.855 -1.835 RESID 150 (R): HA 4.290 4.290 4.563 -0.273 RESID 150 (R): CA 56.190 56.190 55.581 0.609 RESID 150 (R): CB 30.960 30.960 31.637 -0.676 RESID 150 (R): H 7.280 7.280 7.657 -0.377 RESID 151 (Q): N 114.990 114.990 115.943 -0.953 RESID 151 (Q): HA 3.590 3.590 3.933 -0.343 RESID 151 (Q): CA 57.040 57.040 56.438 0.602 RESID 151 (Q): CB 26.010 26.010 26.217 -0.207 RESID 151 (Q): H 7.890 7.890 8.233 -0.343 RESID 152 (E): N 113.990 113.990 119.297 -5.307 RESID 152 (E): HA 5.040 5.040 4.871 0.169 RESID 152 (E): CA 53.950 53.950 54.464 -0.514 RESID 152 (E): CB 35.060 35.060 33.906 1.155 RESID 152 (E): H 7.340 7.340 7.628 -0.288 RESID 153 (L): N 121.100 121.100 125.095 -3.995 RESID 153 (L): HA 4.830 4.830 4.929 -0.099 RESID 153 (L): CA 52.880 52.880 53.657 -0.777 RESID 153 (L): CB 45.660 45.660 44.385 1.276 RESID 153 (L): H 9.300 9.300 8.181 1.119 RESID 154 (K): N 121.320 121.320 123.920 -2.600 RESID 154 (K): HA 4.940 4.940 4.874 0.066 RESID 154 (K): CA 55.500 55.500 56.151 -0.651 RESID 154 (K): CB 34.010 34.010 34.031 -0.021 RESID 154 (K): H 8.460 8.460 8.861 -0.401 RESID 155 (V): N 127.860 127.860 123.339 4.521 RESID 155 (V): HA 4.550 4.550 5.102 -0.552 RESID 155 (V): CA 59.870 59.870 58.761 1.109 RESID 155 (V): CB 34.630 34.630 36.393 -1.763 RESID 155 (V): H 9.180 9.180 8.295 0.885 RESID 156 (N): N 125.400 125.400 124.863 0.537 RESID 156 (N): HA 5.160 5.160 5.005 0.155 RESID 156 (N): CA 51.840 51.840 51.561 0.279 RESID 156 (N): CB 39.030 39.030 39.766 -0.736 RESID 156 (N): H 8.780 8.780 8.707 0.073 RESID 157 (V): N 124.660 124.660 126.908 -2.248 RESID 157 (V): HA 4.550 4.550 4.168 0.382 RESID 157 (V): CA 60.210 60.210 61.510 -1.300 RESID 157 (V): CB 34.310 34.310 34.316 -0.006 RESID 157 (V): H 8.640 8.640 8.932 -0.292 RESID 158 (T): N 122.050 122.050 122.833 -0.783 RESID 158 (T): HA 4.910 4.910 4.859 0.051 RESID 158 (T): CA 62.610 62.610 62.926 -0.316 RESID 158 (T): CB 68.790 68.790 68.245 0.545 RESID 158 (T): H 8.940 8.940 8.786 0.154 RESID 159 (I): N 126.810 126.810 121.040 5.770 RESID 159 (I): HA 4.400 4.400 4.580 -0.180 RESID 159 (I): CA 60.610 60.610 60.027 0.583 RESID 159 (I): CB 40.440 40.440 41.200 -0.760 RESID 159 (I): H 8.650 8.650 8.714 -0.064 RESID 160 (F): N 124.300 124.300 122.716 1.584 RESID 160 (F): HA 4.510 4.510 4.323 0.187 RESID 160 (F): CA 57.650 57.650 57.664 -0.014 RESID 160 (F): CB 37.160 37.160 36.078 1.082 RESID 160 (F): H 8.820 8.820 8.933 -0.113 RESID 161 (G): N 103.930 103.930 103.785 0.145 RESID 161 (G): CA 45.840 45.840 45.647 0.193 RESID 161 (G): H 8.770 8.770 8.871 -0.101 RESID 162 (R): N 120.370 120.370 118.416 1.954 RESID 162 (R): HA 4.800 4.800 4.625 0.175 RESID 162 (R): CA 54.440 54.440 54.014 0.426 RESID 162 (R): CB 33.230 33.230 33.860 -0.630 RESID 162 (R): H 8.130 8.130 7.992 0.138 RESID 163 (E): N 124.060 124.060 122.006 2.054 RESID 163 (E): HA 4.630 4.630 5.219 -0.589 RESID 163 (E): CA 57.060 57.060 55.771 1.289 RESID 163 (E): CB 30.500 30.500 31.571 -1.071 RESID 163 (E): H 8.570 8.570 8.713 -0.143 RESID 164 (T): N 124.450 124.450 118.863 5.587 RESID 164 (T): HA 4.760 4.760 4.675 0.085 RESID 164 (T): CA 59.940 59.940 59.153 0.787 RESID 164 (T): CB 72.470 72.470 70.428 2.042 RESID 164 (T): H 9.240 9.240 8.702 0.538 RESID 165 (P): HA 4.990 4.990 4.873 0.117 RESID 165 (P): CA 61.870 61.870 62.410 -0.540 RESID 165 (P): CB 32.190 32.190 32.199 -0.009 RESID 166 (V): N 123.880 123.880 123.952 -0.072 RESID 166 (V): HA 3.980 3.980 4.305 -0.325 RESID 166 (V): CA 61.220 61.220 59.123 2.098 RESID 166 (V): CB 34.640 34.640 35.668 -1.028 RESID 166 (V): H 9.080 9.080 8.974 0.106 RESID 167 (V): N 126.090 126.090 127.248 -1.158 RESID 167 (V): HA 4.800 4.800 4.167 0.633 RESID 167 (V): CA 62.160 62.160 60.992 1.168 RESID 167 (V): CB 31.990 31.990 31.602 0.388 RESID 167 (V): H 8.090 8.090 8.352 -0.262 RESID 168 (L): N 129.390 129.390 127.380 2.010 RESID 168 (L): HA 4.820 4.820 4.804 0.016 RESID 168 (L): CA 53.320 53.320 53.138 0.182 RESID 168 (L): CB 45.750 45.750 45.319 0.431 RESID 168 (L): H 8.910 8.910 7.821 1.089 RESID 169 (H): N 122.080 122.080 119.153 2.927 RESID 169 (H): HA 4.960 4.960 4.649 0.311 RESID 169 (H): CA 57.680 57.680 56.602 1.078 RESID 169 (H): CB 32.810 32.810 30.221 2.589 RESID 169 (H): H 9.530 9.530 8.772 0.758 RESID 170 (V): N 120.580 120.580 124.842 -4.262 RESID 170 (V): HA 3.640 3.640 3.588 0.052 RESID 170 (V): CA 65.250 65.250 66.570 -1.321 RESID 170 (V): CB 31.630 31.630 30.912 0.718 RESID 170 (V): H 7.340 7.340 8.639 -1.299 RESID 171 (S): N 115.320 115.320 112.062 3.258 RESID 171 (S): HA 4.460 4.460 4.367 0.093 RESID 171 (S): CA 60.240 60.240 60.056 0.185 RESID 171 (S): CB 64.180 64.180 62.857 1.323 RESID 171 (S): H 8.680 8.680 8.579 0.101 RESID 172 (E): N 119.030 119.030 120.437 -1.407 RESID 172 (E): HA 4.300 4.300 4.406 -0.106 RESID 172 (E): CA 57.180 57.180 56.940 0.240 RESID 172 (E): CB 31.500 31.500 30.894 0.606 RESID 172 (E): H 8.290 8.290 8.344 -0.054 RESID 173 (V): N 108.830 108.830 111.346 -2.516 RESID 173 (V): HA 5.510 5.510 4.806 0.704 RESID 173 (V): CA 58.440 58.440 58.836 -0.396 RESID 173 (V): CB 36.250 36.250 35.498 0.751 RESID 173 (V): H 7.240 7.240 7.382 -0.142 RESID 174 (E): N 118.050 118.050 119.192 -1.142 RESID 174 (E): HA 4.810 4.810 4.649 0.161 RESID 174 (E): CA 54.810 54.810 54.497 0.313 RESID 174 (E): CB 34.430 34.430 34.046 0.384 RESID 174 (E): H 8.900 8.900 8.775 0.125 RESID 175 (K): N 124.160 124.160 121.431 2.729 RESID 175 (K): HA 4.460 4.460 4.455 0.005 RESID 175 (K): CA 58.020 58.020 56.010 2.010 RESID 175 (K): CB 33.560 33.560 31.624 1.936 RESID 175 (K): H 8.960 8.960 8.743 0.217 RESID 176 (I): N 124.620 124.620 116.295 8.325 RESID 176 (I): HA 4.220 4.220 3.567 0.653 RESID 176 (I): CA 61.780 61.780 64.526 -2.747 RESID 176 (I): CB 39.030 39.030 36.667 2.363 RESID 176 (I): H 8.140 8.140 7.991 0.149 N HA C CA CB H RESID 5 (K): ----- -0.564 ----- 1.921 -1.494 ----- RESID 6 (K): 1.864 -0.062 ----- -0.155 0.518 0.172 RESID 7 (W): 0.907 -0.092 ----- 0.868 0.309 0.134 RESID 8 (Y): -1.050 -0.125 ----- 1.098 -0.086 0.139 RESID 9 (I): -0.875 -0.539 ----- 1.287 -0.332 0.558 RESID 10 (V): 2.069 -0.776 ----- 0.997 -1.391 0.979 RESID 11 (L): -0.405 -0.450 ----- 0.175 2.679 -0.662 RESID 12 (T): 5.238 -0.054 ----- -0.503 -1.428 0.495 RESID 13 (M): -0.212 -0.376 ----- 0.644 0.070 -0.476 RESID 14 (S): ----- -0.028 ----- -0.660 -0.869 ----- RESID 15 (G): 3.418 ----- ----- 0.158 ----- 0.327 RESID 16 (Y): 0.574 -0.229 ----- 0.527 -1.322 -0.480 RESID 17 (E): 1.116 -0.300 ----- 1.844 -0.182 1.891 RESID 18 (E): -1.625 -0.232 ----- 1.358 -0.588 0.235 RESID 19 (K): 1.712 0.083 ----- -0.593 -0.412 -0.012 RESID 20 (V): 0.283 -0.171 ----- 1.380 -0.537 -0.109 RESID 21 (K): -1.100 -0.030 ----- 0.533 1.211 -0.456 RESID 22 (E): -1.138 0.219 ----- -0.364 0.642 0.295 RESID 23 (N): -1.547 -0.019 ----- -0.267 0.198 0.713 RESID 24 (I): 0.571 -0.023 ----- 3.199 1.683 0.188 RESID 25 (E): -1.102 0.053 ----- 0.694 0.044 0.424 RESID 26 (K): -0.470 0.094 ----- 0.132 -0.018 1.030 RESID 27 (K): 0.974 0.279 ----- 0.033 0.527 -0.382 RESID 28 (V): 4.744 -0.255 ----- 1.434 0.444 0.812 RESID 29 (E): -2.614 0.053 ----- 0.004 0.508 0.157 RESID 30 (A): 0.388 0.119 ----- 0.340 0.231 0.447 RESID 31 (T): -1.835 0.141 ----- 1.235 1.546 0.621 RESID 32 (G): ----- ----- ----- 1.065 ----- ----- RESID 33 (I): -2.235 0.133 ----- 0.630 0.907 0.066 RESID 34 (K): -2.431 0.079 ----- -0.571 0.326 -0.007 RESID 35 (N): ----- -0.244 ----- 0.548 -0.597 ----- RESID 36 (L): -2.928 -0.210 ----- -0.016 -0.578 0.239 RESID 37 (V): -1.361 0.187 ----- 0.277 1.429 0.110 RESID 38 (G): 0.659 ----- ----- 0.466 ----- 0.043 RESID 39 (R): 5.934 -0.347 ----- 1.881 0.632 0.656 RESID 40 (I): -4.558 0.724 ----- 0.251 1.659 -0.504 RESID 41 (V): -0.543 0.075 ----- 0.251 0.195 0.247 RESID 42 (I): 4.798 -0.030 ----- 0.040 -0.420 0.014 RESID 43 (P): ----- 0.152 ----- -1.985 0.144 ----- RESID 44 (I): 8.506 0.542 ----- -2.297 3.346 0.726 RESID 45 (R): 0.706 0.291 ----- -1.096 1.163 0.873 RESID 52 (S): ----- -0.094 ----- 0.440 -0.164 ----- RESID 53 (E): -2.372 0.295 ----- -2.170 1.528 -0.683 RESID 54 (K): 9.323 0.340 ----- 0.352 1.664 0.633 RESID 55 (L): 3.768 -0.040 ----- 1.288 0.953 -0.298 RESID 56 (F): 1.100 -0.076 ----- -0.425 -1.056 1.211 RESID 57 (P): ----- -0.206 ----- 0.991 -0.536 ----- RESID 58 (G): 3.873 ----- ----- -0.420 ----- 1.926 RESID 59 (Y): -2.961 0.381 ----- -3.603 -0.356 0.022 RESID 60 (V): -1.429 -0.336 ----- 1.583 -0.834 0.389 RESID 61 (F): 2.426 -0.492 ----- 1.909 -2.005 -0.131 RESID 62 (V): 1.338 0.583 ----- 0.973 -0.362 0.455 RESID 63 (E): 5.867 -0.713 ----- -0.392 -0.868 0.694 RESID 64 (M): -0.193 0.038 ----- 1.388 -0.747 1.180 RESID 65 (I): 4.187 -0.435 ----- 0.253 -0.694 -0.094 RESID 66 (M): -4.555 0.336 ----- -2.501 -1.655 -0.797 RESID 67 (N): -1.656 -0.353 ----- -1.113 -2.502 -0.552 RESID 68 (D): ----- -0.116 ----- 1.030 0.207 ----- RESID 69 (E): -0.539 0.216 ----- 1.175 0.147 -0.468 RESID 70 (A): 1.423 -0.333 ----- 0.483 2.376 0.260 RESID 71 (Y): -2.223 -0.126 ----- -0.699 0.389 0.785 RESID 72 (N): -1.488 0.004 ----- 0.474 0.755 0.396 RESID 73 (F): 3.671 -0.421 ----- 1.758 0.793 0.420 RESID 74 (V): -3.439 -0.206 ----- 0.635 1.281 -0.983 RESID 75 (R): -3.951 -0.228 ----- 0.161 -0.387 0.216 RESID 76 (S): -0.474 -0.112 ----- 0.755 -0.052 -0.292 RESID 77 (V): 2.559 -0.206 ----- 0.584 -0.512 -0.413 RESID 78 (P): ----- -0.265 ----- 1.135 -0.239 ----- RESID 79 (Y): -3.960 -0.263 ----- 2.323 -0.943 -0.358 RESID 80 (V): 1.357 -0.406 ----- 3.076 -0.963 0.397 RESID 81 (M): -0.095 -0.052 ----- 0.581 0.789 0.769 RESID 82 (G): -0.019 ----- ----- -0.398 ----- -0.074 RESID 83 (F): -0.720 0.650 ----- 0.207 0.547 0.605 RESID 84 (V): 2.042 -0.274 ----- 4.084 -1.190 0.410 RESID 85 (S): 3.578 0.623 ----- 0.895 3.240 0.172 RESID 86 (S): -1.817 0.731 ----- -1.602 0.760 -0.195 RESID 88 (G): ----- ----- ----- 0.241 ----- ----- RESID 89 (Q): -2.256 0.492 ----- -3.928 2.229 -0.615 RESID 90 (P): ----- -0.035 ----- 0.434 -0.615 ----- RESID 91 (V): 2.572 -0.511 ----- 2.867 1.950 0.030 RESID 92 (P): ----- 0.010 ----- -0.497 -0.336 ----- RESID 93 (V): 0.817 -0.208 ----- 1.339 0.162 0.843 RESID 94 (K): 0.776 ----- ----- 0.744 -0.162 0.449 RESID 96 (R): ----- 0.033 ----- 0.290 0.269 ----- RESID 97 (E): -1.925 -0.226 ----- 0.690 -0.369 -1.333 RESID 98 (M): -5.274 0.373 ----- -4.562 -2.003 0.114 RESID 99 (R): -0.544 0.007 ----- -0.016 0.437 -1.151 RESID 100 (P): ----- -0.153 ----- 0.342 -0.027 ----- RESID 101 (I): -4.578 -0.572 ----- 0.319 -1.710 -1.539 RESID 102 (L): -3.121 -0.162 ----- 0.268 1.140 -0.652 RESID 103 (R): -1.307 0.146 ----- 0.794 0.164 0.504 RESID 104 (L): 3.321 -0.007 ----- 1.087 0.218 1.103 RESID 105 (A): -0.330 0.246 ----- -0.077 0.635 -0.184 RESID 106 (G): -0.317 ----- ----- 0.110 ----- 0.191 RESID 107 (L): 0.172 0.168 ----- -0.499 0.800 -0.212 RESID 108 (E): 1.263 -0.212 ----- 0.929 1.157 -0.626 RESID 109 (E): 3.573 ----- ----- ----- ----- -0.021 RESID 110 (Y): -5.443 -0.021 ----- -0.601 -0.131 -0.056 RESID 111 (E): 0.637 0.129 ----- -1.515 1.363 -0.189 RESID 112 (E): 5.026 0.234 ----- -0.342 2.202 0.004 RESID 113 (K): 5.908 0.283 ----- -1.372 0.654 0.263 RESID 114 (K): 0.337 0.218 ----- -1.285 1.296 -0.254 RESID 115 (K): 4.006 0.059 ----- 0.514 0.750 0.673 RESID 116 (P): ----- 0.182 ----- 1.080 1.149 ----- RESID 117 (V): 3.333 0.674 ----- -2.857 0.332 0.162 RESID 118 (K): -1.249 0.258 ----- -1.326 0.165 0.701 RESID 119 (V): 1.829 -0.281 ----- 1.509 -1.559 -0.254 RESID 120 (E): -0.108 -0.152 ----- 0.552 -2.485 -0.068 RESID 121 (L): 3.189 -0.169 ----- -0.433 -0.512 -0.646 RESID 122 (G): ----- ----- ----- -0.171 ----- ----- RESID 123 (F): 2.056 -0.028 ----- 1.133 3.217 -0.877 RESID 124 (K): -3.673 0.281 ----- 0.494 -0.466 1.022 RESID 125 (V): 0.955 -0.289 ----- 0.867 -0.584 0.018 RESID 126 (G): 0.255 ----- ----- -0.200 ----- -0.501 RESID 127 (D): -1.313 0.154 ----- -0.475 0.346 0.150 RESID 128 (M): 0.046 0.442 ----- -0.941 -0.920 0.261 RESID 129 (V): -5.810 0.283 ----- -1.167 0.329 -0.170 RESID 130 (K): -4.293 -0.174 ----- -0.299 -0.268 0.591 RESID 131 (I): 3.021 0.269 ----- -0.071 -1.817 -0.201 RESID 132 (I): 3.814 0.060 ----- 0.087 -0.811 0.385 RESID 133 (S): -3.760 -0.320 ----- -0.970 -1.971 -0.413 RESID 134 (G): -1.874 ----- ----- -0.084 ----- 1.198 RESID 135 (P): ----- -1.018 ----- 0.664 -0.458 ----- RESID 136 (F): -5.121 -0.785 ----- 1.208 -0.757 0.824 RESID 137 (E): -0.549 -0.684 ----- 0.170 0.371 -0.456 RESID 138 (D): 1.593 -1.395 ----- 2.535 1.113 0.683 RESID 139 (F): 0.405 -0.235 ----- 2.650 -2.712 0.894 RESID 140 (A): -6.018 0.937 ----- -1.213 1.844 -0.357 RESID 141 (G): -4.089 ----- ----- 1.279 ----- -0.104 RESID 142 (V): -1.954 0.188 ----- 0.035 0.452 -0.281 RESID 143 (I): -2.238 -0.393 ----- 3.153 2.232 -0.003 RESID 144 (K): -0.148 0.208 ----- -1.461 -0.481 0.518 RESID 145 (E): -1.863 -0.060 ----- -0.214 0.752 -0.043 RESID 146 (I): -1.441 -0.107 ----- 1.056 1.339 -0.059 RESID 147 (D): -2.537 0.043 ----- -1.230 -1.584 0.109 RESID 148 (P): ----- -0.153 ----- 1.417 -0.104 ----- RESID 149 (E): 1.490 0.148 ----- 0.991 0.412 -0.830 RESID 150 (R): -1.835 -0.273 ----- 0.609 -0.676 -0.377 RESID 151 (Q): -0.953 -0.343 ----- 0.602 -0.207 -0.343 RESID 152 (E): -5.307 0.169 ----- -0.514 1.155 -0.288 RESID 153 (L): -3.995 -0.099 ----- -0.777 1.276 1.119 RESID 154 (K): -2.600 0.066 ----- -0.651 -0.021 -0.401 RESID 155 (V): 4.521 -0.552 ----- 1.109 -1.763 0.885 RESID 156 (N): 0.537 0.155 ----- 0.279 -0.736 0.073 RESID 157 (V): -2.248 0.382 ----- -1.300 -0.006 -0.292 RESID 158 (T): -0.783 0.051 ----- -0.316 0.545 0.154 RESID 159 (I): 5.770 -0.180 ----- 0.583 -0.760 -0.064 RESID 160 (F): 1.584 0.187 ----- -0.014 1.082 -0.113 RESID 161 (G): 0.145 ----- ----- 0.193 ----- -0.101 RESID 162 (R): 1.954 0.175 ----- 0.426 -0.630 0.138 RESID 163 (E): 2.054 -0.589 ----- 1.289 -1.071 -0.143 RESID 164 (T): 5.587 0.085 ----- 0.787 2.042 0.538 RESID 165 (P): ----- 0.117 ----- -0.540 -0.009 ----- RESID 166 (V): -0.072 -0.325 ----- 2.098 -1.028 0.106 RESID 167 (V): -1.158 0.633 ----- 1.168 0.388 -0.262 RESID 168 (L): 2.010 0.016 ----- 0.182 0.431 1.089 RESID 169 (H): 2.927 0.311 ----- 1.078 2.589 0.758 RESID 170 (V): -4.262 0.052 ----- -1.321 0.718 -1.299 RESID 171 (S): 3.258 0.093 ----- 0.185 1.323 0.101 RESID 172 (E): -1.407 -0.106 ----- 0.240 0.606 -0.054 RESID 173 (V): -2.516 0.704 ----- -0.396 0.751 -0.142 RESID 174 (E): -1.142 0.161 ----- 0.313 0.384 0.125 RESID 175 (K): 2.729 0.005 ----- 2.010 1.936 0.217 RESID 176 (I): 8.325 0.653 ----- -2.747 2.363 0.149 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 145 Average Difference: -0.148 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 174 Average Difference: 0.005 +/- 0.373 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: 1.296 ppm Count: 164 Average Difference: -0.239 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 152 Average Difference: -0.182 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 145 Average Difference: -0.112 +/- 0.580 ppm