For BMRB entry 25768: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 173.548 1.762 RESID 3 (K): N 122.080 122.080 123.318 -1.238 RESID 3 (K): C 173.490 173.490 174.539 -1.049 RESID 3 (K): CA 55.050 55.050 54.867 0.183 RESID 3 (K): CB 35.380 35.380 36.714 -1.334 RESID 3 (K): H 8.620 8.620 8.284 0.336 RESID 4 (A): N 120.860 120.860 122.662 -1.802 RESID 4 (A): C 178.190 178.190 178.026 0.164 RESID 4 (A): CA 53.480 53.480 52.243 1.237 RESID 4 (A): CB 18.140 18.140 18.087 0.053 RESID 4 (A): H 8.580 8.580 8.201 0.379 RESID 5 (G): N 112.890 112.890 113.361 -0.471 RESID 5 (G): C 173.830 173.830 174.264 -0.434 RESID 5 (G): CA 44.880 44.880 44.439 0.441 RESID 5 (G): H 9.210 9.210 8.177 1.033 RESID 6 (D): N 121.590 121.590 120.771 0.819 RESID 6 (D): C 174.380 174.380 175.613 -1.233 RESID 6 (D): CA 55.790 55.790 54.812 0.979 RESID 6 (D): CB 41.760 41.760 41.501 0.259 RESID 6 (D): H 7.620 7.620 7.514 0.106 RESID 7 (F): N 120.860 120.860 120.145 0.715 RESID 7 (F): C 174.050 174.050 174.869 -0.819 RESID 7 (F): CA 56.110 56.110 57.794 -1.684 RESID 7 (F): CB 42.550 42.550 42.562 -0.012 RESID 7 (F): H 8.250 8.250 7.779 0.471 RESID 8 (I): N 127.950 127.950 118.612 9.338 RESID 8 (I): C 174.000 174.000 174.070 -0.070 RESID 8 (I): CA 61.160 61.160 60.203 0.957 RESID 8 (I): CB 42.660 42.660 41.579 1.081 RESID 8 (I): H 9.230 9.230 7.783 1.447 RESID 9 (I): N 125.380 125.380 124.910 0.470 RESID 9 (I): C 173.630 173.630 174.509 -0.879 RESID 9 (I): CA 59.600 59.600 60.389 -0.789 RESID 9 (I): CB 41.180 41.180 40.707 0.473 RESID 9 (I): H 8.580 8.580 8.009 0.571 RESID 10 (R): N 124.950 124.950 125.564 -0.614 RESID 10 (R): C 175.030 175.030 174.645 0.385 RESID 10 (R): CA 53.920 53.920 54.682 -0.762 RESID 10 (R): CB 31.880 31.880 34.573 -2.693 RESID 10 (R): H 9.230 9.230 8.167 1.063 RESID 11 (G): N 105.650 105.650 108.486 -2.836 RESID 11 (G): C 172.090 172.090 171.927 0.163 RESID 11 (G): CA 44.460 44.460 44.901 -0.441 RESID 11 (G): H 8.780 8.780 8.309 0.471 RESID 12 (G): N 107.800 107.800 110.274 -2.474 RESID 12 (G): C 171.460 171.460 172.035 -0.575 RESID 12 (G): CA 46.630 46.630 45.399 1.231 RESID 12 (G): H 8.510 8.510 7.960 0.550 RESID 13 (F): N 119.900 119.900 118.457 1.443 RESID 13 (F): C 174.190 174.190 173.461 0.729 RESID 13 (F): CA 56.340 56.340 57.821 -1.481 RESID 13 (F): CB 41.090 41.090 44.525 -3.435 RESID 13 (F): H 8.610 8.610 8.766 -0.156 RESID 14 (A): N 128.030 128.030 123.112 4.918 RESID 14 (A): C 176.560 176.560 176.653 -0.093 RESID 14 (A): CA 49.940 49.940 51.277 -1.337 RESID 14 (A): CB 20.360 20.360 21.458 -1.098 RESID 14 (A): H 9.220 9.220 9.137 0.083 RESID 15 (T): N 118.620 118.620 121.391 -2.771 RESID 15 (T): CA 61.440 61.440 62.184 -0.744 RESID 15 (T): CB 71.370 71.370 69.754 1.616 RESID 15 (T): H 9.220 9.220 8.171 1.049 RESID 18 (P): C 176.690 176.690 176.246 0.444 RESID 18 (P): CA 63.610 63.610 64.225 -0.615 RESID 18 (P): CB 32.440 32.440 32.163 0.277 RESID 19 (D): N 120.320 120.320 118.547 1.773 RESID 19 (D): C 175.950 175.950 175.810 0.140 RESID 19 (D): CA 54.710 54.710 52.777 1.933 RESID 19 (D): CB 41.450 41.450 42.803 -1.353 RESID 19 (D): H 8.330 8.330 7.931 0.399 RESID 20 (D): N 121.990 121.990 119.690 2.300 RESID 20 (D): C 176.760 176.760 176.184 0.576 RESID 20 (D): CA 54.470 54.470 54.985 -0.515 RESID 20 (D): CB 41.310 41.310 41.437 -0.127 RESID 20 (D): H 8.240 8.240 8.201 0.039 RESID 21 (S): N 117.050 117.050 114.233 2.817 RESID 21 (S): C 175.170 175.170 173.262 1.908 RESID 21 (S): CA 59.490 59.490 58.540 0.950 RESID 21 (S): CB 64.080 64.080 62.538 1.542 RESID 21 (S): H 8.360 8.360 8.501 -0.141 RESID 22 (S): N 117.820 117.820 114.215 3.605 RESID 22 (S): C 174.940 174.940 174.176 0.764 RESID 22 (S): CA 59.160 59.160 57.288 1.872 RESID 22 (S): CB 64.110 64.110 64.627 -0.517 RESID 22 (S): H 8.310 8.310 7.684 0.626 RESID 23 (S): N 117.660 117.660 114.481 3.179 RESID 23 (S): C 174.340 174.340 172.742 1.598 RESID 23 (S): CA 59.050 59.050 58.066 0.984 RESID 23 (S): CB 64.210 64.210 64.049 0.161 RESID 23 (S): H 8.120 8.120 8.083 0.037 RESID 24 (D): N 122.590 122.590 119.739 2.851 RESID 24 (D): C 176.250 176.250 175.417 0.833 RESID 24 (D): CA 54.910 54.910 55.139 -0.229 RESID 24 (D): CB 41.270 41.270 40.237 1.032 RESID 24 (D): H 8.230 8.230 8.592 -0.362 RESID 25 (I): N 120.650 120.650 117.982 2.668 RESID 25 (I): C 176.190 176.190 176.536 -0.346 RESID 25 (I): CA 61.880 61.880 61.897 -0.017 RESID 25 (I): CB 38.730 38.730 38.348 0.382 RESID 25 (I): H 7.860 7.860 8.295 -0.435 RESID 26 (K): N 124.420 124.420 120.561 3.859 RESID 26 (K): C 176.640 176.640 175.352 1.288 RESID 26 (K): CA 56.520 56.520 55.622 0.898 RESID 26 (K): CB 32.890 32.890 34.133 -1.244 RESID 26 (K): H 8.140 8.140 7.669 0.471 RESID 27 (L): N 123.120 123.120 120.828 2.292 RESID 27 (L): C 177.110 177.110 175.958 1.152 RESID 27 (L): CA 55.590 55.590 55.755 -0.165 RESID 27 (L): CB 42.500 42.500 42.597 -0.097 RESID 27 (L): H 8.080 8.080 8.453 -0.373 RESID 28 (D): N 120.850 120.850 119.114 1.736 RESID 28 (D): C 176.960 176.960 176.937 0.023 RESID 28 (D): CA 54.800 54.800 55.478 -0.678 RESID 28 (D): CB 41.380 41.380 41.777 -0.397 RESID 28 (D): H 8.180 8.180 8.577 -0.397 RESID 29 (G): N 109.800 109.800 107.859 1.941 RESID 29 (G): C 174.370 174.370 173.979 0.391 RESID 29 (G): CA 46.150 46.150 44.641 1.509 RESID 29 (G): H 8.230 8.230 7.661 0.569 RESID 30 (A): N 123.880 123.880 121.320 2.560 RESID 30 (A): C 178.040 178.040 178.157 -0.117 RESID 30 (A): CA 53.140 53.140 52.570 0.570 RESID 30 (A): CB 19.350 19.350 19.807 -0.457 RESID 30 (A): H 8.040 8.040 8.150 -0.110 RESID 31 (K): N 119.800 119.800 121.150 -1.350 RESID 31 (K): C 176.770 176.770 175.422 1.348 RESID 31 (K): CA 56.870 56.870 56.163 0.708 RESID 31 (K): CB 32.980 32.980 33.094 -0.114 RESID 31 (K): H 8.060 8.060 8.021 0.039 RESID 32 (Q): N 120.930 120.930 121.904 -0.974 RESID 32 (Q): C 176.000 176.000 175.257 0.743 RESID 32 (Q): CA 56.280 56.280 55.935 0.345 RESID 32 (Q): CB 29.580 29.580 30.721 -1.141 RESID 32 (Q): H 8.170 8.170 8.533 -0.363 RESID 33 (R): N 122.370 122.370 120.811 1.559 RESID 33 (R): C 176.820 176.820 174.767 2.053 RESID 33 (R): CA 56.680 56.680 55.242 1.438 RESID 33 (R): CB 31.040 31.040 32.638 -1.598 RESID 33 (R): H 8.270 8.270 8.619 -0.349 RESID 34 (G): N 110.210 110.210 107.977 2.233 RESID 34 (G): C 174.280 174.280 174.541 -0.261 RESID 34 (G): CA 45.770 45.770 45.063 0.707 RESID 34 (G): H 8.360 8.360 8.101 0.259 RESID 35 (T): N 114.100 114.100 113.348 0.752 RESID 35 (T): C 174.550 174.550 174.789 -0.239 RESID 35 (T): CA 62.140 62.140 63.670 -1.530 RESID 35 (T): CB 70.330 70.330 69.278 1.052 RESID 35 (T): H 7.970 7.970 7.943 0.027 RESID 36 (K): N 123.850 123.850 120.566 3.284 RESID 36 (K): C 176.040 176.040 174.885 1.155 RESID 36 (K): CA 56.600 56.600 55.921 0.679 RESID 36 (K): CB 33.280 33.280 32.645 0.635 RESID 36 (K): H 8.230 8.230 7.756 0.474 RESID 37 (A): N 125.650 125.650 126.133 -0.483 RESID 37 (A): C 177.570 177.570 176.030 1.540 RESID 37 (A): CA 52.860 52.860 52.397 0.463 RESID 37 (A): CB 19.610 19.610 20.594 -0.984 RESID 37 (A): H 8.290 8.290 8.205 0.085 RESID 38 (T): N 113.350 113.350 115.435 -2.085 RESID 38 (T): C 174.540 174.540 174.068 0.472 RESID 38 (T): CA 62.010 62.010 62.593 -0.583 RESID 38 (T): CB 70.350 70.350 68.243 2.107 RESID 38 (T): H 7.970 7.970 7.894 0.076 RESID 39 (V): N 120.790 120.790 124.771 -3.981 RESID 39 (V): C 175.620 175.620 176.222 -0.602 RESID 39 (V): CA 62.470 62.470 63.126 -0.656 RESID 39 (V): CB 32.940 32.940 32.766 0.174 RESID 39 (V): H 8.020 8.020 8.217 -0.197 RESID 40 (D): N 123.690 123.690 121.056 2.634 RESID 40 (D): C 176.190 176.190 176.221 -0.031 RESID 40 (D): CA 54.780 54.780 53.268 1.512 RESID 40 (D): CB 41.590 41.590 40.430 1.160 RESID 40 (D): H 8.310 8.310 7.881 0.429 RESID 41 (S): N 115.470 115.470 116.978 -1.508 RESID 41 (S): C 174.170 174.170 174.601 -0.431 RESID 41 (S): CA 59.000 59.000 59.275 -0.275 RESID 41 (S): CB 64.420 64.420 64.158 0.262 RESID 41 (S): H 8.130 8.130 8.367 -0.237 RESID 42 (D): N 122.430 122.430 120.728 1.702 RESID 42 (D): C 175.740 175.740 175.484 0.256 RESID 42 (D): CA 54.780 54.780 53.767 1.013 RESID 42 (D): CB 41.620 41.620 41.825 -0.206 RESID 42 (D): H 8.410 8.410 8.237 0.173 RESID 43 (T): N 117.580 117.580 109.056 8.524 RESID 43 (T): C 173.630 173.630 173.684 -0.054 RESID 43 (T): CA 63.120 63.120 60.646 2.474 RESID 43 (T): CB 70.650 70.650 72.005 -1.355 RESID 43 (T): H 8.010 8.010 8.050 -0.040 RESID 44 (Q): N 125.420 125.420 119.378 6.042 RESID 44 (Q): C 174.080 174.080 173.977 0.103 RESID 44 (Q): CA 55.110 55.110 54.109 1.000 RESID 44 (Q): CB 31.570 31.570 31.454 0.116 RESID 44 (Q): H 9.260 9.260 8.429 0.831 RESID 45 (L): N 124.190 124.190 123.424 0.766 RESID 45 (L): C 175.970 175.970 176.757 -0.787 RESID 45 (L): CA 54.690 54.690 54.806 -0.116 RESID 45 (L): CB 42.270 42.270 42.208 0.062 RESID 45 (L): H 8.550 8.550 8.372 0.178 RESID 46 (G): N 113.310 113.310 110.868 2.442 RESID 46 (G): C 171.180 171.180 172.298 -1.118 RESID 46 (G): CA 44.400 44.400 44.261 0.139 RESID 46 (G): H 8.810 8.810 7.737 1.073 RESID 47 (L): N 123.890 123.890 127.851 -3.961 RESID 47 (L): C 175.400 175.400 174.863 0.537 RESID 47 (L): CA 53.750 53.750 53.991 -0.241 RESID 47 (L): CB 46.800 46.800 46.148 0.652 RESID 47 (L): H 8.590 8.590 8.290 0.300 RESID 48 (T): N 111.210 111.210 115.720 -4.510 RESID 48 (T): C 172.520 172.520 173.255 -0.735 RESID 48 (T): CA 58.950 58.950 60.807 -1.857 RESID 48 (T): CB 72.360 72.360 71.624 0.736 RESID 48 (T): H 8.620 8.620 8.355 0.265 RESID 49 (F): N 118.810 118.810 125.588 -6.778 RESID 49 (F): C 174.700 174.700 175.201 -0.501 RESID 49 (F): CA 55.080 55.080 56.343 -1.263 RESID 49 (F): CB 42.360 42.360 41.519 0.841 RESID 49 (F): H 8.410 8.410 8.394 0.016 RESID 50 (T): N 121.230 121.230 122.819 -1.589 RESID 50 (T): C 173.250 173.250 172.923 0.327 RESID 50 (T): CA 62.740 62.740 60.733 2.007 RESID 50 (T): CB 73.740 73.740 70.052 3.688 RESID 50 (T): H 9.330 9.330 7.992 1.338 RESID 51 (Y): N 126.010 126.010 123.734 2.276 RESID 51 (Y): C 174.850 174.850 175.096 -0.246 RESID 51 (Y): CA 56.240 56.240 56.385 -0.145 RESID 51 (Y): CB 41.630 41.630 40.485 1.145 RESID 51 (Y): H 9.150 9.150 9.572 -0.422 RESID 52 (M): N 127.390 127.390 124.192 3.198 RESID 52 (M): C 174.490 174.490 174.153 0.337 RESID 52 (M): CA 52.450 52.450 55.393 -2.943 RESID 52 (M): CB 28.590 28.590 34.760 -6.170 RESID 52 (M): H 7.950 7.950 8.267 -0.317 RESID 53 (F): N 123.830 123.830 128.121 -4.291 RESID 53 (F): C 173.720 173.720 173.847 -0.127 RESID 53 (F): CA 57.110 57.110 56.954 0.156 RESID 53 (F): CB 39.420 39.420 41.990 -2.571 RESID 53 (F): H 7.720 7.720 8.542 -0.822 RESID 54 (A): N 125.650 125.650 127.717 -2.067 RESID 54 (A): C 175.020 175.020 175.632 -0.612 RESID 54 (A): CA 50.740 50.740 52.871 -2.131 RESID 54 (A): CB 22.700 22.700 18.657 4.043 RESID 54 (A): H 8.360 8.360 8.191 0.169 RESID 55 (D): N 118.790 118.790 121.474 -2.684 RESID 55 (D): C 174.780 174.780 175.882 -1.102 RESID 55 (D): CA 58.590 58.590 54.931 3.659 RESID 55 (D): CB 40.430 40.430 40.656 -0.226 RESID 55 (D): H 8.590 8.590 8.638 -0.048 RESID 56 (K): N 106.200 106.200 117.826 -11.626 RESID 56 (K): C 174.940 174.940 175.498 -0.558 RESID 56 (K): CA 55.260 55.260 57.043 -1.783 RESID 56 (K): CB 34.510 34.510 35.624 -1.114 RESID 56 (K): H 7.260 7.260 7.557 -0.297 RESID 57 (W): N 115.680 115.680 121.496 -5.816 RESID 57 (W): C 173.940 173.940 175.221 -1.281 RESID 57 (W): CA 55.410 55.410 57.766 -2.356 RESID 57 (W): CB 34.470 34.470 32.167 2.303 RESID 57 (W): H 6.570 6.570 8.294 -1.724 RESID 58 (G): N 107.610 107.610 109.521 -1.911 RESID 58 (G): C 172.730 172.730 171.983 0.747 RESID 58 (G): CA 45.050 45.050 45.451 -0.401 RESID 58 (G): H 9.260 9.260 8.155 1.105 RESID 59 (V): N 118.130 118.130 123.205 -5.075 RESID 59 (V): C 173.000 173.000 174.668 -1.668 RESID 59 (V): CA 59.950 59.950 60.305 -0.355 RESID 59 (V): CB 35.170 35.170 34.636 0.534 RESID 59 (V): H 9.030 9.030 9.090 -0.060 RESID 60 (E): N 127.900 127.900 122.891 5.009 RESID 60 (E): C 174.470 174.470 174.536 -0.066 RESID 60 (E): CA 52.940 52.940 54.966 -2.026 RESID 60 (E): CB 35.100 35.100 33.798 1.302 RESID 60 (E): H 9.440 9.440 8.420 1.020 RESID 61 (L): N 127.410 127.410 122.219 5.191 RESID 61 (L): C 174.950 174.950 174.703 0.247 RESID 61 (L): CA 53.390 53.390 54.292 -0.902 RESID 61 (L): CB 45.980 45.980 47.245 -1.265 RESID 61 (L): H 8.740 8.740 8.610 0.130 RESID 62 (V): N 125.750 125.750 121.003 4.747 RESID 62 (V): C 173.960 173.960 174.490 -0.530 RESID 62 (V): CA 61.350 61.350 59.952 1.398 RESID 62 (V): CB 34.740 34.740 33.600 1.140 RESID 62 (V): H 8.790 8.790 7.971 0.819 RESID 63 (A): N 127.230 127.230 127.646 -0.416 RESID 63 (A): C 173.930 173.930 175.113 -1.183 RESID 63 (A): CA 51.140 51.140 51.641 -0.501 RESID 63 (A): CB 22.500 22.500 21.683 0.817 RESID 63 (A): H 8.740 8.740 8.809 -0.069 RESID 64 (A): N 120.410 120.410 124.520 -4.110 RESID 64 (A): C 176.770 176.770 176.753 0.017 RESID 64 (A): CA 51.420 51.420 50.397 1.023 RESID 64 (A): CB 22.590 22.590 21.986 0.604 RESID 64 (A): H 8.290 8.290 8.122 0.168 RESID 65 (T): N 116.130 116.130 114.980 1.150 RESID 65 (T): C 171.220 171.220 173.071 -1.851 RESID 65 (T): CA 58.860 58.860 58.142 0.718 RESID 65 (T): CB 72.020 72.020 69.479 2.541 RESID 65 (T): H 8.760 8.760 8.070 0.690 RESID 66 (P): C 176.720 176.720 176.201 0.519 RESID 66 (P): CA 63.610 63.610 63.824 -0.214 RESID 66 (P): CB 32.550 32.550 32.149 0.401 RESID 67 (F): N 120.360 120.360 117.453 2.907 RESID 67 (F): C 175.480 175.480 174.400 1.080 RESID 67 (F): CA 58.840 58.840 57.217 1.623 RESID 67 (F): CB 40.170 40.170 39.775 0.395 RESID 67 (F): H 8.590 8.590 7.112 1.478 RESID 68 (N): N 119.030 119.030 122.013 -2.983 RESID 68 (N): C 174.740 174.740 175.730 -0.990 RESID 68 (N): CA 53.430 53.430 54.516 -1.086 RESID 68 (N): CB 39.420 39.420 40.251 -0.831 RESID 68 (N): H 8.340 8.340 8.962 -0.622 RESID 69 (H): N 119.590 119.590 118.447 1.143 RESID 69 (H): C 174.370 174.370 174.338 0.032 RESID 69 (H): CA 55.950 55.950 55.890 0.060 RESID 69 (H): CB 29.960 29.960 30.708 -0.748 RESID 69 (H): H 8.350 8.350 8.270 0.080 RESID 70 (Q): N 121.980 121.980 118.597 3.383 RESID 70 (Q): C 175.740 175.740 175.277 0.463 RESID 70 (Q): CA 56.340 56.340 56.447 -0.107 RESID 70 (Q): CB 29.660 29.660 27.959 1.702 RESID 70 (Q): H 8.350 8.350 8.376 -0.026 RESID 71 (V): N 120.530 120.530 118.748 1.782 RESID 71 (V): C 175.500 175.500 175.374 0.126 RESID 71 (V): CA 62.540 62.540 62.371 0.169 RESID 71 (V): CB 33.090 33.090 32.521 0.569 RESID 71 (V): H 8.020 8.020 7.946 0.074 RESID 72 (D): N 123.910 123.910 123.022 0.888 RESID 72 (D): C 176.300 176.300 176.204 0.096 RESID 72 (D): CA 54.340 54.340 55.386 -1.046 RESID 72 (D): CB 41.480 41.480 41.206 0.274 RESID 72 (D): H 8.280 8.280 8.151 0.129 RESID 73 (V): N 120.580 120.580 121.141 -0.561 RESID 73 (V): C 176.350 176.350 175.171 1.179 RESID 73 (V): CA 62.970 62.970 62.662 0.308 RESID 73 (V): CB 32.550 32.550 30.733 1.817 RESID 73 (V): H 7.960 7.960 8.391 -0.431 RESID 74 (K): N 123.620 123.620 120.125 3.495 RESID 74 (K): C 177.130 177.130 176.795 0.335 RESID 74 (K): CA 57.060 57.060 55.055 2.005 RESID 74 (K): CB 32.860 32.860 34.080 -1.220 RESID 74 (K): H 8.230 8.230 7.608 0.622 RESID 75 (G): N 109.370 109.370 106.852 2.518 RESID 75 (G): C 174.030 174.030 173.657 0.373 RESID 75 (G): CA 45.800 45.800 44.919 0.881 RESID 75 (G): H 8.160 8.160 8.249 -0.089 RESID 76 (L): N 121.660 121.660 122.846 -1.186 RESID 76 (L): C 177.410 177.410 177.115 0.295 RESID 76 (L): CA 55.410 55.410 54.368 1.042 RESID 76 (L): CB 42.790 42.790 42.464 0.326 RESID 76 (L): H 8.030 8.030 7.713 0.317 RESID 77 (G): N 109.330 109.330 110.900 -1.570 RESID 77 (G): C 171.800 171.800 174.216 -2.416 RESID 77 (G): CA 44.990 44.990 45.350 -0.360 RESID 77 (G): H 8.100 8.100 8.650 -0.550 RESID 78 (P): C 177.740 177.740 177.409 0.331 RESID 78 (P): CA 63.890 63.890 63.306 0.584 RESID 78 (P): CB 32.170 32.170 32.011 0.159 RESID 79 (G): N 109.530 109.530 107.158 2.372 RESID 79 (G): C 174.460 174.460 174.727 -0.267 RESID 79 (G): CA 45.780 45.780 44.618 1.162 RESID 79 (G): H 8.410 8.410 8.305 0.105 RESID 80 (L): N 121.880 121.880 122.050 -0.170 RESID 80 (L): C 177.100 177.100 176.423 0.677 RESID 80 (L): CA 55.720 55.720 55.048 0.672 RESID 80 (L): CB 42.580 42.580 42.885 -0.304 RESID 80 (L): H 8.010 8.010 8.189 -0.179 RESID 81 (D): N 119.990 119.990 120.880 -0.890 RESID 81 (D): C 176.880 176.880 176.393 0.487 RESID 81 (D): CA 54.770 54.770 54.974 -0.204 RESID 81 (D): CB 41.390 41.390 41.151 0.239 RESID 81 (D): H 8.220 8.220 8.103 0.117 RESID 82 (G): N 109.270 109.270 108.016 1.254 RESID 82 (G): C 174.190 174.190 172.959 1.231 RESID 82 (G): CA 45.990 45.990 44.423 1.567 RESID 82 (G): H 8.170 8.170 7.910 0.260 RESID 83 (K): N 121.000 121.000 119.583 1.417 RESID 83 (K): C 176.610 176.610 175.499 1.111 RESID 83 (K): CA 56.620 56.620 56.274 0.346 RESID 83 (K): CB 33.020 33.020 32.683 0.337 RESID 83 (K): H 7.970 7.970 8.158 -0.188 RESID 84 (L): N 123.120 123.120 123.552 -0.432 RESID 84 (L): C 176.920 176.920 176.790 0.130 RESID 84 (L): CA 55.550 55.550 55.842 -0.292 RESID 84 (L): CB 42.430 42.430 42.054 0.376 RESID 84 (L): H 8.130 8.130 8.238 -0.108 RESID 85 (A): N 123.930 123.930 127.875 -3.945 RESID 85 (A): C 177.060 177.060 176.970 0.090 RESID 85 (A): CA 52.790 52.790 52.157 0.633 RESID 85 (A): CB 19.670 19.670 18.125 1.545 RESID 85 (A): H 8.040 8.040 8.223 -0.183 RESID 86 (D): N 119.760 119.760 124.301 -4.541 RESID 86 (D): C 175.820 175.820 177.604 -1.784 RESID 86 (D): CA 54.520 54.520 54.902 -0.382 RESID 86 (D): CB 41.390 41.390 41.044 0.346 RESID 86 (D): H 8.110 8.110 8.461 -0.351 RESID 87 (I): N 120.620 120.620 117.275 3.345 RESID 87 (I): C 175.740 175.740 175.481 0.259 RESID 87 (I): CA 61.160 61.160 61.721 -0.561 RESID 87 (I): CB 39.260 39.260 36.975 2.285 RESID 87 (I): H 7.800 7.800 8.018 -0.218 RESID 88 (K): N 125.820 125.820 119.416 6.404 RESID 88 (K): C 175.340 175.340 176.804 -1.464 RESID 88 (K): CA 56.300 56.300 56.940 -0.640 RESID 88 (K): CB 32.900 32.900 32.949 -0.049 RESID 88 (K): H 8.250 8.250 7.958 0.292 RESID 89 (Q): N 121.750 121.750 119.661 2.089 RESID 89 (Q): C 175.000 175.000 175.040 -0.040 RESID 89 (Q): CA 55.210 55.210 55.939 -0.729 RESID 89 (Q): CB 30.570 30.570 29.521 1.049 RESID 89 (Q): H 8.000 8.000 7.824 0.176 RESID 90 (L): N 126.660 126.660 126.465 0.195 RESID 90 (L): C 174.240 174.240 174.890 -0.650 RESID 90 (L): CA 52.720 52.720 52.490 0.230 RESID 90 (L): CB 42.350 42.350 42.115 0.235 RESID 90 (L): H 8.630 8.630 8.326 0.304 RESID 92 (P): C 173.900 173.900 176.403 -2.503 RESID 92 (P): CA 63.320 63.320 62.971 0.349 RESID 92 (P): CB 31.920 31.920 32.202 -0.282 RESID 93 (T): N 119.770 119.770 116.828 2.942 RESID 93 (T): C 171.360 171.360 174.102 -2.742 RESID 93 (T): CA 62.610 62.610 61.972 0.638 RESID 93 (T): CB 72.680 72.680 69.484 3.196 RESID 93 (T): H 8.290 8.290 8.329 -0.039 RESID 94 (L): N 128.880 128.880 127.689 1.191 RESID 94 (L): C 175.130 175.130 174.742 0.388 RESID 94 (L): CA 53.520 53.520 54.583 -1.063 RESID 94 (L): CB 46.140 46.140 44.728 1.412 RESID 94 (L): H 8.680 8.680 8.596 0.084 RESID 95 (L): N 123.630 123.630 122.873 0.757 RESID 95 (L): C 175.540 175.540 175.076 0.464 RESID 95 (L): CA 55.190 55.190 54.020 1.169 RESID 95 (L): CB 45.300 45.300 46.477 -1.177 RESID 95 (L): H 9.580 9.580 8.142 1.438 RESID 96 (L): N 123.150 123.150 120.800 2.350 RESID 96 (L): C 174.960 174.960 175.196 -0.236 RESID 96 (L): CA 54.420 54.420 54.450 -0.030 RESID 96 (L): CB 44.560 44.560 45.213 -0.653 RESID 96 (L): H 8.770 8.770 8.872 -0.102 RESID 97 (Q): N 121.290 121.290 121.719 -0.429 RESID 97 (Q): C 174.380 174.380 174.113 0.267 RESID 97 (Q): CA 54.740 54.740 54.001 0.739 RESID 97 (Q): CB 36.600 36.600 31.907 4.692 RESID 97 (Q): H 9.480 9.480 8.766 0.714 RESID 98 (Y): N 122.250 122.250 122.713 -0.463 RESID 98 (Y): C 173.460 173.460 174.704 -1.244 RESID 98 (Y): CA 55.160 55.160 56.347 -1.187 RESID 98 (Y): CB 42.420 42.420 42.947 -0.527 RESID 98 (Y): H 9.010 9.010 8.311 0.699 RESID 99 (Y): N 126.860 126.860 122.468 4.392 RESID 99 (Y): C 175.380 175.380 175.651 -0.271 RESID 99 (Y): CA 54.220 54.220 55.912 -1.692 RESID 99 (Y): CB 38.890 38.890 38.209 0.681 RESID 99 (Y): H 8.300 8.300 8.240 0.060 RESID 100 (P): C 178.330 178.330 176.950 1.380 RESID 100 (P): CA 64.750 64.750 64.944 -0.194 RESID 100 (P): CB 32.130 32.130 32.120 0.010 RESID 101 (M): N 114.520 114.520 117.678 -3.158 RESID 101 (M): C 178.240 178.240 175.650 2.590 RESID 101 (M): CA 53.500 53.500 54.717 -1.216 RESID 101 (M): CB 30.160 30.160 33.365 -3.205 RESID 101 (M): H 9.390 9.390 7.968 1.422 RESID 102 (G): N 117.500 117.500 107.967 9.533 RESID 102 (G): C 175.690 175.690 174.882 0.808 RESID 102 (G): CA 46.760 46.760 45.251 1.509 RESID 102 (G): H 8.640 8.640 7.575 1.065 RESID 103 (G): N 111.030 111.030 110.208 0.822 RESID 103 (G): C 174.070 174.070 174.166 -0.096 RESID 103 (G): CA 46.140 46.140 44.871 1.269 RESID 103 (G): H 9.390 9.390 8.490 0.900 RESID 104 (T): N 109.290 109.290 112.526 -3.236 RESID 104 (T): C 174.290 174.290 174.095 0.195 RESID 104 (T): CA 60.900 60.900 60.233 0.667 RESID 104 (T): CB 72.070 72.070 71.157 0.913 RESID 104 (T): H 7.290 7.290 7.819 -0.529 RESID 105 (N): C 175.050 175.050 174.828 0.222 RESID 105 (N): CA 52.880 52.880 52.873 0.007 RESID 105 (N): CB 38.260 38.260 38.871 -0.611 RESID 106 (S): N 113.000 113.000 117.573 -4.573 RESID 106 (S): C 176.000 176.000 174.619 1.381 RESID 106 (S): CA 58.700 58.700 58.655 0.045 RESID 106 (S): CB 64.540 64.540 64.048 0.492 RESID 106 (S): H 7.450 7.450 7.520 -0.070 RESID 107 (A): N 132.220 132.220 125.705 6.515 RESID 107 (A): C 176.610 176.610 177.277 -0.667 RESID 107 (A): CA 54.380 54.380 53.495 0.885 RESID 107 (A): CB 18.690 18.690 18.997 -0.307 RESID 107 (A): H 8.870 8.870 8.596 0.274 RESID 108 (F): N 116.050 116.050 116.654 -0.604 RESID 108 (F): C 174.270 174.270 175.846 -1.576 RESID 108 (F): CA 56.140 56.140 57.923 -1.783 RESID 108 (F): CB 40.520 40.520 40.237 0.283 RESID 108 (F): H 7.550 7.550 7.838 -0.288 RESID 109 (Q): N 128.260 128.260 122.217 6.043 RESID 109 (Q): C 172.300 172.300 174.186 -1.886 RESID 109 (Q): CA 52.310 52.310 52.525 -0.214 RESID 109 (Q): CB 29.050 29.050 30.150 -1.100 RESID 109 (Q): H 9.060 9.060 8.758 0.302 RESID 110 (P): C 175.020 175.020 175.926 -0.906 RESID 110 (P): CA 61.550 61.550 62.506 -0.956 RESID 110 (P): CB 33.280 33.280 32.149 1.131 RESID 111 (Y): N 115.730 115.730 118.781 -3.051 RESID 111 (Y): C 173.850 173.850 173.767 0.083 RESID 111 (Y): CA 56.470 56.470 55.961 0.509 RESID 111 (Y): CB 38.650 38.650 39.753 -1.103 RESID 111 (Y): H 8.500 8.500 7.712 0.788 RESID 112 (G): N 103.570 103.570 107.691 -4.121 RESID 112 (G): C 172.020 172.020 173.228 -1.208 RESID 112 (G): CA 43.950 43.950 43.621 0.329 RESID 112 (G): H 8.110 8.110 8.694 -0.584 RESID 113 (G): N 108.510 108.510 107.771 0.739 RESID 113 (G): C 171.540 171.540 171.990 -0.450 RESID 113 (G): CA 46.120 46.120 45.023 1.097 RESID 113 (G): H 9.080 9.080 7.977 1.103 RESID 114 (L): N 120.270 120.270 124.627 -4.357 RESID 114 (L): C 175.810 175.810 175.541 0.269 RESID 114 (L): CA 53.920 53.920 52.712 1.208 RESID 114 (L): CB 47.940 47.940 46.499 1.441 RESID 114 (L): H 8.620 8.620 8.957 -0.337 RESID 115 (G): N 110.620 110.620 110.432 0.188 RESID 115 (G): C 171.560 171.560 172.911 -1.351 RESID 115 (G): CA 46.940 46.940 43.834 3.106 RESID 115 (G): H 9.000 9.000 8.445 0.555 RESID 116 (V): N 113.600 113.600 117.066 -3.466 RESID 116 (V): C 174.120 174.120 174.970 -0.850 RESID 116 (V): CA 58.970 58.970 59.487 -0.517 RESID 116 (V): CB 36.600 36.600 33.187 3.413 RESID 116 (V): H 8.680 8.680 7.687 0.993 RESID 117 (N): N 120.020 120.020 121.747 -1.727 RESID 117 (N): CA 52.190 52.190 52.566 -0.376 RESID 117 (N): CB 42.450 42.450 40.763 1.687 RESID 117 (N): H 8.840 8.840 8.272 0.568 RESID 119 (T): C 174.350 174.350 175.440 -1.090 RESID 119 (T): CA 63.140 63.140 62.950 0.190 RESID 119 (T): CB 70.170 70.170 69.475 0.695 RESID 120 (T): N 114.120 114.120 115.332 -1.212 RESID 120 (T): C 174.220 174.220 172.564 1.656 RESID 120 (T): CA 61.900 61.900 61.489 0.411 RESID 120 (T): CB 70.140 70.140 70.950 -0.810 RESID 120 (T): H 7.570 7.570 7.828 -0.258 RESID 121 (F): N 121.230 121.230 120.443 0.787 RESID 121 (F): C 174.910 174.910 175.096 -0.186 RESID 121 (F): CA 58.720 58.720 57.501 1.220 RESID 121 (F): CB 40.470 40.470 39.956 0.514 RESID 121 (F): H 7.830 7.830 8.259 -0.429 RESID 122 (F): C 175.070 175.070 176.557 -1.487 RESID 122 (F): CA 57.890 57.890 57.169 0.721 RESID 122 (F): CB 39.870 39.870 40.658 -0.788 RESID 123 (D): N 122.170 122.170 122.933 -0.763 RESID 123 (D): C 176.150 176.150 178.276 -2.126 RESID 123 (D): CA 54.530 54.530 57.510 -2.980 RESID 123 (D): CB 41.830 41.830 40.994 0.836 RESID 123 (D): H 7.950 7.950 9.027 -1.077 RESID 124 (E): N 122.690 122.690 119.836 2.854 RESID 124 (E): C 176.630 176.630 178.444 -1.814 RESID 124 (E): CA 57.620 57.620 59.583 -1.963 RESID 124 (E): CB 30.450 30.450 29.440 1.010 RESID 124 (E): H 8.340 8.340 8.714 -0.374 RESID 125 (D): N 121.280 121.280 118.596 2.684 RESID 125 (D): C 176.940 176.940 177.834 -0.894 RESID 125 (D): CA 55.180 55.180 56.780 -1.600 RESID 125 (D): CB 41.220 41.220 40.723 0.497 RESID 125 (D): H 8.310 8.310 8.591 -0.281 RESID 126 (L): N 122.830 122.830 120.719 2.111 RESID 126 (L): C 178.020 178.020 178.103 -0.083 RESID 126 (L): CA 56.450 56.450 56.890 -0.440 RESID 126 (L): CB 42.150 42.150 42.701 -0.551 RESID 126 (L): H 8.010 8.010 7.600 0.410 RESID 127 (A): N 122.660 122.660 119.694 2.966 RESID 127 (A): C 178.600 178.600 177.397 1.203 RESID 127 (A): CA 53.780 53.780 52.523 1.257 RESID 127 (A): CB 19.000 19.000 19.645 -0.645 RESID 127 (A): H 8.100 8.100 7.876 0.224 RESID 128 (S): N 113.740 113.740 113.334 0.406 RESID 128 (S): C 175.010 175.010 172.959 2.051 RESID 128 (S): CA 59.580 59.580 58.434 1.146 RESID 128 (S): CB 63.800 63.800 63.147 0.653 RESID 128 (S): H 7.920 7.920 8.274 -0.354 RESID 129 (N): N 120.300 120.300 119.225 1.075 RESID 129 (N): C 175.590 175.590 174.376 1.214 RESID 129 (N): CA 54.180 54.180 52.816 1.364 RESID 129 (N): CB 38.900 38.900 39.283 -0.383 RESID 129 (N): H 8.120 8.120 8.398 -0.278 RESID 130 (R): N 120.630 120.630 121.284 -0.654 RESID 130 (R): C 176.720 176.720 176.142 0.578 RESID 130 (R): CA 57.240 57.240 55.941 1.299 RESID 130 (R): CB 30.500 30.500 31.306 -0.806 RESID 130 (R): H 8.050 8.050 8.591 -0.541 RESID 131 (K): N 121.150 121.150 124.383 -3.233 RESID 131 (K): C 176.750 176.750 176.013 0.737 RESID 131 (K): CA 57.050 57.050 57.085 -0.035 RESID 131 (K): CB 32.870 32.870 31.873 0.997 RESID 131 (K): H 8.020 8.020 8.732 -0.712 RESID 132 (A): N 124.110 124.110 127.139 -3.029 RESID 132 (A): C 177.680 177.680 176.571 1.109 RESID 132 (A): CA 53.070 53.070 52.571 0.499 RESID 132 (A): CB 19.250 19.250 20.476 -1.226 RESID 132 (A): H 8.010 8.010 8.792 -0.782 RESID 133 (Q): N 118.830 118.830 117.705 1.125 RESID 133 (Q): C 176.380 176.380 174.349 2.031 RESID 133 (Q): CA 56.400 56.400 56.222 0.178 RESID 133 (Q): CB 29.670 29.670 31.058 -1.388 RESID 133 (Q): H 8.070 8.070 8.489 -0.419 RESID 134 (G): N 109.400 109.400 109.793 -0.393 RESID 134 (G): C 174.060 174.060 172.789 1.271 RESID 134 (G): CA 45.690 45.690 44.752 0.938 RESID 134 (G): H 8.150 8.150 8.431 -0.281 RESID 135 (F): N 120.480 120.480 121.303 -0.823 RESID 135 (F): C 176.000 176.000 174.310 1.690 RESID 135 (F): CA 58.370 58.370 58.241 0.129 RESID 135 (F): CB 39.710 39.710 41.176 -1.466 RESID 135 (F): H 8.060 8.060 8.256 -0.196 RESID 136 (S): N 116.740 116.740 119.061 -2.321 RESID 136 (S): C 174.620 174.620 173.935 0.685 RESID 136 (S): CA 58.870 58.870 58.187 0.683 RESID 136 (S): CB 64.200 64.200 63.206 0.993 RESID 136 (S): H 8.160 8.160 7.882 0.278 RESID 137 (S): N 117.650 117.650 119.835 -2.185 RESID 137 (S): C 174.410 174.410 173.331 1.079 RESID 137 (S): CA 58.880 58.880 57.689 1.191 RESID 137 (S): CB 64.140 64.140 64.114 0.026 RESID 137 (S): H 8.140 8.140 7.948 0.192 RESID 138 (M): N 121.980 121.980 116.922 5.058 RESID 138 (M): C 175.680 175.680 174.988 0.692 RESID 138 (M): CA 56.180 56.180 55.265 0.915 RESID 138 (M): CB 33.240 33.240 32.686 0.554 RESID 138 (M): H 8.110 8.110 8.106 0.004 RESID 139 (K): N 122.110 122.110 123.932 -1.822 RESID 139 (K): C 176.220 176.220 175.641 0.579 RESID 139 (K): CA 56.370 56.370 56.080 0.290 RESID 139 (K): CB 33.220 33.220 33.144 0.076 RESID 139 (K): H 8.140 8.140 8.221 -0.081 RESID 140 (L): N 123.860 123.860 123.523 0.337 RESID 140 (L): C 177.100 177.100 176.614 0.486 RESID 140 (L): CA 55.710 55.710 55.324 0.386 RESID 140 (L): CB 42.460 42.460 43.890 -1.430 RESID 140 (L): H 8.140 8.140 8.463 -0.323 RESID 141 (Q): N 120.350 120.350 120.488 -0.138 RESID 141 (Q): C 175.170 175.170 175.819 -0.649 RESID 141 (Q): CA 56.200 56.200 56.077 0.123 RESID 141 (Q): CB 29.950 29.950 28.821 1.129 RESID 141 (Q): H 8.210 8.210 8.190 0.020 RESID 142 (D): N 120.950 120.950 123.847 -2.897 RESID 142 (D): C 175.840 175.840 176.234 -0.394 RESID 142 (D): CA 54.700 54.700 54.537 0.163 RESID 142 (D): CB 41.760 41.760 41.906 -0.146 RESID 142 (D): H 8.120 8.120 8.856 -0.736 RESID 143 (S): N 114.880 114.880 116.227 -1.347 RESID 143 (S): C 173.290 173.290 173.575 -0.285 RESID 143 (S): CA 58.450 58.450 59.386 -0.936 RESID 143 (S): CB 64.760 64.760 63.763 0.997 RESID 143 (S): H 7.960 7.960 8.169 -0.209 RESID 144 (W): N 123.110 123.110 125.125 -2.015 RESID 144 (W): C 175.880 175.880 175.516 0.364 RESID 144 (W): CA 56.420 56.420 57.140 -0.720 RESID 144 (W): CB 31.160 31.160 32.178 -1.018 RESID 144 (W): H 8.080 8.080 8.237 -0.157 RESID 145 (G): N 110.410 110.410 113.058 -2.648 RESID 145 (G): C 172.870 172.870 173.319 -0.449 RESID 145 (G): CA 45.130 45.130 44.593 0.537 RESID 145 (G): H 8.660 8.660 8.348 0.312 RESID 148 (G): C 171.800 171.800 173.168 -1.368 RESID 148 (G): CA 44.140 44.140 44.484 -0.344 RESID 149 (E): N 123.070 123.070 121.337 1.733 RESID 149 (E): C 174.210 174.210 174.655 -0.445 RESID 149 (E): CA 55.120 55.120 54.831 0.289 RESID 149 (E): CB 37.410 37.410 33.470 3.940 RESID 149 (E): H 8.550 8.550 8.534 0.016 RESID 150 (L): N 126.130 126.130 121.193 4.937 RESID 150 (L): C 174.410 174.410 175.915 -1.505 RESID 150 (L): CA 54.260 54.260 54.057 0.203 RESID 150 (L): CB 47.510 47.510 43.581 3.929 RESID 150 (L): H 8.550 8.550 8.224 0.326 RESID 151 (G): N 109.500 109.500 108.267 1.233 RESID 151 (G): C 170.610 170.610 171.594 -0.984 RESID 151 (G): CA 45.980 45.980 43.343 2.637 RESID 151 (G): H 8.090 8.090 7.445 0.645 RESID 152 (F): N 110.960 110.960 120.785 -9.825 RESID 152 (F): C 171.510 171.510 174.334 -2.824 RESID 152 (F): CA 58.170 58.170 56.893 1.277 RESID 152 (F): CB 41.690 41.690 41.748 -0.058 RESID 152 (F): H 8.380 8.380 8.472 -0.092 RESID 153 (D): N 118.880 118.880 123.314 -4.434 RESID 153 (D): C 176.520 176.520 174.815 1.705 RESID 153 (D): CA 52.940 52.940 53.163 -0.223 RESID 153 (D): CB 44.540 44.540 44.737 -0.197 RESID 153 (D): H 7.970 7.970 8.674 -0.704 RESID 154 (Y): N 123.630 123.630 123.719 -0.089 RESID 154 (Y): C 175.610 175.610 173.696 1.914 RESID 154 (Y): CA 57.310 57.310 57.155 0.155 RESID 154 (Y): CB 42.040 42.040 42.635 -0.595 RESID 154 (Y): H 9.730 9.730 9.435 0.295 RESID 155 (M): N 126.190 126.190 127.152 -0.962 RESID 155 (M): C 174.970 174.970 174.676 0.294 RESID 155 (M): CA 54.720 54.720 54.878 -0.158 RESID 155 (M): CB 28.300 28.300 32.956 -4.656 RESID 155 (M): H 8.600 8.600 8.479 0.121 RESID 156 (L): N 125.290 125.290 127.013 -1.723 RESID 156 (L): C 177.680 177.680 176.661 1.019 RESID 156 (L): CA 56.040 56.040 54.531 1.509 RESID 156 (L): CB 43.040 43.040 42.019 1.021 RESID 156 (L): H 9.190 9.190 8.774 0.416 RESID 157 (N): N 114.690 114.690 115.961 -1.271 RESID 157 (N): C 173.640 173.640 177.133 -3.493 RESID 157 (N): CA 52.650 52.650 56.558 -3.908 RESID 157 (N): CB 37.270 37.270 36.564 0.706 RESID 157 (N): H 8.060 8.060 8.176 -0.116 RESID 158 (E): N 114.530 114.530 120.492 -5.962 RESID 158 (E): C 176.090 176.090 177.130 -1.040 RESID 158 (E): CA 60.010 60.010 58.020 1.990 RESID 158 (E): CB 29.730 29.730 29.888 -0.158 RESID 158 (E): H 8.560 8.560 8.263 0.297 RESID 159 (H): N 110.480 110.480 118.125 -7.645 RESID 159 (H): C 173.130 173.130 174.010 -0.880 RESID 159 (H): CA 56.770 56.770 55.135 1.635 RESID 159 (H): CB 32.630 32.630 29.214 3.416 RESID 159 (H): H 8.190 8.190 7.361 0.829 RESID 160 (A): N 122.890 122.890 119.518 3.372 RESID 160 (A): C 176.200 176.200 175.220 0.980 RESID 160 (A): CA 51.730 51.730 53.188 -1.458 RESID 160 (A): CB 21.560 21.560 18.803 2.757 RESID 160 (A): H 8.400 8.400 7.477 0.923 RESID 161 (L): N 116.540 116.540 117.204 -0.664 RESID 161 (L): C 174.930 174.930 176.325 -1.395 RESID 161 (L): CA 54.280 54.280 54.126 0.154 RESID 161 (L): CB 45.640 45.640 43.024 2.616 RESID 161 (L): H 8.590 8.590 8.185 0.405 RESID 162 (F): N 121.780 121.780 124.524 -2.744 RESID 162 (F): C 171.960 171.960 174.724 -2.764 RESID 162 (F): CA 56.420 56.420 57.481 -1.061 RESID 162 (F): CB 43.340 43.340 42.719 0.621 RESID 162 (F): H 9.180 9.180 9.496 -0.316 RESID 163 (N): N 127.850 127.850 119.061 8.789 RESID 163 (N): C 171.320 171.320 173.634 -2.314 RESID 163 (N): CA 52.340 52.340 52.226 0.114 RESID 163 (N): CB 46.410 46.410 42.663 3.748 RESID 163 (N): H 7.700 7.700 9.653 -1.953 RESID 164 (M): N 119.950 119.950 120.209 -0.259 RESID 164 (M): C 172.830 172.830 173.843 -1.013 RESID 164 (M): CA 55.180 55.180 54.840 0.340 RESID 164 (M): CB 37.770 37.770 37.874 -0.104 RESID 164 (M): H 7.070 7.070 8.992 -1.922 RESID 165 (A): N 120.600 120.600 126.528 -5.928 RESID 165 (A): C 174.240 174.240 174.999 -0.759 RESID 165 (A): CA 51.630 51.630 50.561 1.069 RESID 165 (A): CB 22.330 22.330 21.914 0.416 RESID 165 (A): H 8.290 8.290 8.985 -0.695 RESID 166 (V): N 117.900 117.900 116.843 1.057 RESID 166 (V): C 172.950 172.950 174.803 -1.853 RESID 166 (V): CA 59.710 59.710 60.697 -0.987 RESID 166 (V): CB 35.290 35.290 35.589 -0.299 RESID 166 (V): H 8.720 8.720 8.068 0.652 RESID 171 (I): C 175.750 175.750 173.985 1.765 RESID 171 (I): CA 61.720 61.720 61.681 0.039 RESID 171 (I): CB 39.300 39.300 37.698 1.602 RESID 172 (D): N 124.070 124.070 126.730 -2.660 RESID 172 (D): C 176.590 176.590 175.885 0.705 RESID 172 (D): CA 54.460 54.460 53.813 0.647 RESID 172 (D): CB 41.410 41.410 41.150 0.260 RESID 172 (D): H 8.460 8.460 8.417 0.043 RESID 173 (T): N 115.570 115.570 117.240 -1.670 RESID 173 (T): C 175.030 175.030 174.506 0.524 RESID 173 (T): CA 62.680 62.680 63.540 -0.860 RESID 173 (T): CB 69.840 69.840 68.540 1.300 RESID 173 (T): H 8.080 8.080 8.436 -0.356 RESID 174 (K): N 122.680 122.680 123.492 -0.812 RESID 174 (K): C 176.340 176.340 175.892 0.448 RESID 174 (K): CA 56.820 56.820 56.723 0.097 RESID 174 (K): CB 32.790 32.790 33.543 -0.753 RESID 174 (K): H 8.180 8.180 8.230 -0.050 RESID 175 (A): N 124.050 124.050 123.718 0.332 RESID 175 (A): C 177.550 177.550 176.965 0.585 RESID 175 (A): CA 52.840 52.840 52.041 0.799 RESID 175 (A): CB 19.580 19.580 19.436 0.144 RESID 175 (A): H 8.050 8.050 8.046 0.004 RESID 176 (S): N 114.920 114.920 115.563 -0.643 RESID 176 (S): C 174.240 174.240 173.433 0.807 RESID 176 (S): CA 58.390 58.390 58.242 0.148 RESID 176 (S): CB 64.370 64.370 63.143 1.227 RESID 176 (S): H 8.070 8.070 8.351 -0.281 RESID 177 (I): N 121.650 121.650 121.688 -0.038 RESID 177 (I): C 174.990 174.990 175.344 -0.354 RESID 177 (I): CA 61.570 61.570 60.587 0.982 RESID 177 (I): CB 39.100 39.100 38.039 1.061 RESID 177 (I): H 7.960 7.960 7.944 0.016 RESID 178 (N): N 127.040 127.040 126.125 0.915 RESID 178 (N): C 179.160 179.160 175.220 3.940 RESID 178 (N): CA 55.100 55.100 53.342 1.758 RESID 178 (N): CB 41.300 41.300 38.809 2.491 RESID 178 (N): H 7.850 7.850 8.728 -0.878 RESID 180 (P): C 177.520 177.520 177.162 0.358 RESID 180 (P): CA 63.980 63.980 63.691 0.289 RESID 180 (P): CB 32.190 32.190 32.181 0.009 RESID 181 (S): N 115.600 115.600 112.468 3.132 RESID 181 (S): C 174.710 174.710 172.979 1.731 RESID 181 (S): CA 58.900 58.900 57.755 1.145 RESID 181 (S): CB 64.070 64.070 63.428 0.642 RESID 181 (S): H 8.260 8.260 7.930 0.330 RESID 182 (A): N 125.880 125.880 124.110 1.770 RESID 182 (A): C 177.560 177.560 175.833 1.727 RESID 182 (A): CA 53.090 53.090 52.095 0.995 RESID 182 (A): CB 19.310 19.310 19.767 -0.457 RESID 182 (A): H 8.130 8.130 7.798 0.332 RESID 183 (L): N 119.980 119.980 119.977 0.003 RESID 183 (L): C 177.850 177.850 177.153 0.697 RESID 183 (L): CA 55.650 55.650 55.501 0.149 RESID 183 (L): CB 42.530 42.530 45.749 -3.219 RESID 183 (L): H 7.940 7.940 8.040 -0.100 RESID 184 (G): N 109.250 109.250 110.006 -0.756 RESID 184 (G): C 174.250 174.250 173.609 0.641 RESID 184 (G): CA 45.830 45.830 45.197 0.633 RESID 184 (G): H 8.150 8.150 8.582 -0.432 RESID 185 (V): N 118.830 118.830 121.380 -2.550 RESID 185 (V): C 175.890 175.890 174.359 1.531 RESID 185 (V): CA 62.740 62.740 62.723 0.017 RESID 185 (V): CB 32.770 32.770 31.153 1.617 RESID 185 (V): H 7.760 7.760 8.132 -0.372 RESID 186 (N): N 121.850 121.850 118.708 3.142 RESID 186 (N): C 174.970 174.970 174.340 0.630 RESID 186 (N): CA 53.590 53.590 52.705 0.885 RESID 186 (N): CB 39.160 39.160 39.732 -0.572 RESID 186 (N): H 8.380 8.380 7.754 0.626 RESID 187 (K): N 122.120 122.120 120.877 1.243 RESID 187 (K): C 176.490 176.490 176.842 -0.352 RESID 187 (K): CA 56.750 56.750 56.738 0.012 RESID 187 (K): CB 33.250 33.250 32.915 0.335 RESID 187 (K): H 8.140 8.140 8.561 -0.421 RESID 188 (T): N 115.250 115.250 114.960 0.290 RESID 188 (T): C 174.250 174.250 173.958 0.292 RESID 188 (T): CA 62.360 62.360 61.542 0.818 RESID 188 (T): CB 70.280 70.280 69.312 0.968 RESID 188 (T): H 8.100 8.100 7.707 0.393 RESID 189 (K): N 123.780 123.780 125.626 -1.846 RESID 189 (K): C 176.090 176.090 175.754 0.336 RESID 189 (K): CA 56.590 56.590 55.728 0.862 RESID 189 (K): CB 33.350 33.350 33.485 -0.135 RESID 189 (K): H 8.110 8.110 8.488 -0.378 RESID 190 (V): N 120.920 120.920 126.694 -5.774 RESID 190 (V): C 175.590 175.590 175.219 0.371 RESID 190 (V): CA 62.400 62.400 63.583 -1.183 RESID 190 (V): CB 32.990 32.990 31.349 1.641 RESID 190 (V): H 8.040 8.040 8.679 -0.639 RESID 191 (D): N 123.790 123.790 126.767 -2.977 RESID 191 (D): C 175.750 175.750 175.764 -0.014 RESID 191 (D): CA 54.650 54.650 54.258 0.392 RESID 191 (D): CB 41.450 41.450 42.895 -1.445 RESID 191 (D): H 8.240 8.240 8.504 -0.264 RESID 192 (V): N 118.850 118.850 120.735 -1.885 RESID 192 (V): C 175.380 175.380 174.041 1.339 RESID 192 (V): CA 62.110 62.110 63.548 -1.438 RESID 192 (V): CB 33.290 33.290 30.189 3.102 RESID 192 (V): H 7.860 7.860 8.386 -0.526 RESID 193 (D): N 124.190 124.190 122.872 1.318 RESID 193 (D): C 175.630 175.630 175.770 -0.140 RESID 193 (D): CA 54.540 54.540 53.312 1.228 RESID 193 (D): CB 41.410 41.410 41.294 0.116 RESID 193 (D): H 8.310 8.310 7.982 0.328 RESID 194 (V): N 119.580 119.580 120.895 -1.315 RESID 194 (V): C 174.950 174.950 175.971 -1.021 RESID 194 (V): CA 61.770 61.770 63.424 -1.654 RESID 194 (V): CB 33.680 33.680 32.605 1.075 RESID 194 (V): H 7.890 7.890 8.085 -0.195 RESID 195 (D): N 125.660 125.660 127.418 -1.758 RESID 195 (D): C 174.290 174.290 175.187 -0.897 RESID 195 (D): CA 51.940 51.940 52.819 -0.879 RESID 195 (D): CB 40.950 40.950 41.046 -0.096 RESID 195 (D): H 8.410 8.410 8.379 0.031 RESID 198 (V): C 173.940 173.940 174.294 -0.354 RESID 198 (V): CA 61.270 61.270 61.202 0.068 RESID 198 (V): CB 35.910 35.910 33.239 2.671 RESID 199 (Y): N 123.780 123.780 126.684 -2.904 RESID 199 (Y): C 174.150 174.150 174.436 -0.286 RESID 199 (Y): CA 56.220 56.220 57.562 -1.342 RESID 199 (Y): CB 41.660 41.660 42.693 -1.033 RESID 199 (Y): H 8.540 8.540 8.180 0.360 RESID 200 (M): N 123.920 123.920 123.078 0.842 RESID 200 (M): C 173.810 173.810 174.804 -0.994 RESID 200 (M): CA 54.710 54.710 55.174 -0.464 RESID 200 (M): CB 37.110 37.110 34.830 2.280 RESID 200 (M): H 9.130 9.130 8.491 0.639 RESID 201 (I): N 123.670 123.670 124.238 -0.568 RESID 201 (I): C 174.030 174.030 173.707 0.323 RESID 201 (I): CA 59.820 59.820 59.799 0.021 RESID 201 (I): CB 41.720 41.720 42.664 -0.944 RESID 201 (I): H 8.030 8.030 8.247 -0.217 RESID 202 (G): N 112.910 112.910 113.812 -0.902 RESID 202 (G): C 170.280 170.280 171.866 -1.586 RESID 202 (G): CA 46.800 46.800 45.401 1.399 RESID 202 (G): H 8.580 8.580 8.896 -0.316 RESID 203 (F): N 116.240 116.240 116.114 0.126 RESID 203 (F): C 173.940 173.940 174.084 -0.144 RESID 203 (F): CA 55.890 55.890 53.822 2.067 RESID 203 (F): CB 45.060 45.060 41.339 3.721 RESID 203 (F): H 8.620 8.620 8.897 -0.277 RESID 204 (G): N 105.610 105.610 107.020 -1.410 RESID 204 (G): C 171.190 171.190 171.177 0.013 RESID 204 (G): CA 46.720 46.720 45.560 1.160 RESID 204 (G): H 8.960 8.960 8.858 0.102 RESID 205 (Y): N 121.160 121.160 119.390 1.770 RESID 205 (Y): C 173.030 173.030 174.203 -1.173 RESID 205 (Y): CA 57.190 57.190 56.432 0.758 RESID 205 (Y): CB 44.400 44.400 42.842 1.558 RESID 205 (Y): H 9.380 9.380 8.010 1.370 RESID 206 (K): N 126.970 126.970 128.140 -1.170 RESID 206 (K): C 174.210 174.210 175.078 -0.868 RESID 206 (K): CA 54.770 54.770 55.319 -0.549 RESID 206 (K): CB 34.440 34.440 32.252 2.188 RESID 206 (K): H 8.380 8.380 8.367 0.013 RESID 207 (F): N 126.330 126.330 126.759 -0.429 RESID 207 (F): C 175.020 175.020 173.956 1.064 RESID 207 (F): CA 58.170 58.170 58.150 0.020 RESID 207 (F): CB 40.920 40.920 40.735 0.185 RESID 207 (F): H 9.290 9.290 8.393 0.897 RESID 208 (L): N 122.740 122.740 120.961 1.779 RESID 208 (L): C 176.510 176.510 174.179 2.331 RESID 208 (L): CA 54.910 54.910 53.914 0.996 RESID 208 (L): CB 43.830 43.830 44.709 -0.879 RESID 208 (L): H 8.310 8.310 7.575 0.735 N HA C CA CB H RESID 3 (K): -1.238 ----- -1.049 0.183 -1.334 0.336 RESID 4 (A): -1.802 ----- 0.164 1.237 0.053 0.379 RESID 5 (G): -0.471 ----- -0.434 0.441 ----- 1.033 RESID 6 (D): 0.819 ----- -1.233 0.979 0.259 0.106 RESID 7 (F): 0.715 ----- -0.819 -1.684 -0.012 0.471 RESID 8 (I): 9.338 ----- -0.070 0.957 1.081 1.447 RESID 9 (I): 0.470 ----- -0.879 -0.789 0.473 0.571 RESID 10 (R): -0.614 ----- 0.385 -0.762 -2.693 1.063 RESID 11 (G): -2.836 ----- 0.163 -0.441 ----- 0.471 RESID 12 (G): -2.474 ----- -0.575 1.231 ----- 0.550 RESID 13 (F): 1.443 ----- 0.729 -1.481 -3.435 -0.156 RESID 14 (A): 4.918 ----- -0.093 -1.337 -1.098 0.083 RESID 15 (T): -2.771 ----- ----- -0.744 1.616 1.049 RESID 18 (P): ----- ----- 0.444 -0.615 0.277 ----- RESID 19 (D): 1.773 ----- 0.140 1.933 -1.353 0.399 RESID 20 (D): 2.300 ----- 0.576 -0.515 -0.127 0.039 RESID 21 (S): 2.817 ----- 1.908 0.950 1.542 -0.141 RESID 22 (S): 3.605 ----- 0.764 1.872 -0.517 0.626 RESID 23 (S): 3.179 ----- 1.598 0.984 0.161 0.037 RESID 24 (D): 2.851 ----- 0.833 -0.229 1.032 -0.362 RESID 25 (I): 2.668 ----- -0.346 -0.017 0.382 -0.435 RESID 26 (K): 3.859 ----- 1.288 0.898 -1.244 0.471 RESID 27 (L): 2.292 ----- 1.152 -0.165 -0.097 -0.373 RESID 28 (D): 1.736 ----- 0.023 -0.678 -0.397 -0.397 RESID 29 (G): 1.941 ----- 0.391 1.509 ----- 0.569 RESID 30 (A): 2.560 ----- -0.117 0.570 -0.457 -0.110 RESID 31 (K): -1.350 ----- 1.348 0.708 -0.114 0.039 RESID 32 (Q): -0.974 ----- 0.743 0.345 -1.141 -0.363 RESID 33 (R): 1.559 ----- 2.053 1.438 -1.598 -0.349 RESID 34 (G): 2.233 ----- -0.261 0.707 ----- 0.259 RESID 35 (T): 0.752 ----- -0.239 -1.530 1.052 0.027 RESID 36 (K): 3.284 ----- 1.155 0.679 0.635 0.474 RESID 37 (A): -0.483 ----- 1.540 0.463 -0.984 0.085 RESID 38 (T): -2.085 ----- 0.472 -0.583 2.107 0.076 RESID 39 (V): -3.981 ----- -0.602 -0.656 0.174 -0.197 RESID 40 (D): 2.634 ----- -0.031 1.512 1.160 0.429 RESID 41 (S): -1.508 ----- -0.431 -0.275 0.262 -0.237 RESID 42 (D): 1.702 ----- 0.256 1.013 -0.206 0.173 RESID 43 (T): 8.524 ----- -0.054 2.474 -1.355 -0.040 RESID 44 (Q): 6.042 ----- 0.103 1.000 0.116 0.831 RESID 45 (L): 0.766 ----- -0.787 -0.116 0.062 0.178 RESID 46 (G): 2.442 ----- -1.118 0.139 ----- 1.073 RESID 47 (L): -3.961 ----- 0.537 -0.241 0.652 0.300 RESID 48 (T): -4.510 ----- -0.735 -1.857 0.736 0.265 RESID 49 (F): -6.778 ----- -0.501 -1.263 0.841 0.016 RESID 50 (T): -1.589 ----- 0.327 2.007 3.688 1.338 RESID 51 (Y): 2.276 ----- -0.246 -0.145 1.145 -0.422 RESID 52 (M): 3.198 ----- 0.337 -2.943 -6.170 -0.317 RESID 53 (F): -4.291 ----- -0.127 0.156 -2.571 -0.822 RESID 54 (A): -2.067 ----- -0.612 -2.131 4.043 0.169 RESID 55 (D): -2.684 ----- -1.102 3.659 -0.226 -0.048 RESID 56 (K): -11.626 ----- -0.558 -1.783 -1.114 -0.297 RESID 57 (W): -5.816 ----- -1.281 -2.356 2.303 -1.724 RESID 58 (G): -1.911 ----- 0.747 -0.401 ----- 1.105 RESID 59 (V): -5.075 ----- -1.668 -0.355 0.534 -0.060 RESID 60 (E): 5.009 ----- -0.066 -2.026 1.302 1.020 RESID 61 (L): 5.191 ----- 0.247 -0.902 -1.265 0.130 RESID 62 (V): 4.747 ----- -0.530 1.398 1.140 0.819 RESID 63 (A): -0.416 ----- -1.183 -0.501 0.817 -0.069 RESID 64 (A): -4.110 ----- 0.017 1.023 0.604 0.168 RESID 65 (T): 1.150 ----- -1.851 0.718 2.541 0.690 RESID 66 (P): ----- ----- 0.519 -0.214 0.401 ----- RESID 67 (F): 2.907 ----- 1.080 1.623 0.395 1.478 RESID 68 (N): -2.983 ----- -0.990 -1.086 -0.831 -0.622 RESID 69 (H): 1.143 ----- 0.032 0.060 -0.748 0.080 RESID 70 (Q): 3.383 ----- 0.463 -0.107 1.702 -0.026 RESID 71 (V): 1.782 ----- 0.126 0.169 0.569 0.074 RESID 72 (D): 0.888 ----- 0.096 -1.046 0.274 0.129 RESID 73 (V): -0.561 ----- 1.179 0.308 1.817 -0.431 RESID 74 (K): 3.495 ----- 0.335 2.005 -1.220 0.622 RESID 75 (G): 2.518 ----- 0.373 0.881 ----- -0.089 RESID 76 (L): -1.186 ----- 0.295 1.042 0.326 0.317 RESID 77 (G): -1.570 ----- -2.416 -0.360 ----- -0.550 RESID 78 (P): ----- ----- 0.331 0.584 0.159 ----- RESID 79 (G): 2.372 ----- -0.267 1.162 ----- 0.105 RESID 80 (L): -0.170 ----- 0.677 0.672 -0.304 -0.179 RESID 81 (D): -0.890 ----- 0.487 -0.204 0.239 0.117 RESID 82 (G): 1.254 ----- 1.231 1.567 ----- 0.260 RESID 83 (K): 1.417 ----- 1.111 0.346 0.337 -0.188 RESID 84 (L): -0.432 ----- 0.130 -0.292 0.376 -0.108 RESID 85 (A): -3.945 ----- 0.090 0.633 1.545 -0.183 RESID 86 (D): -4.541 ----- -1.784 -0.382 0.346 -0.351 RESID 87 (I): 3.345 ----- 0.259 -0.561 2.285 -0.218 RESID 88 (K): 6.404 ----- -1.464 -0.640 -0.049 0.292 RESID 89 (Q): 2.089 ----- -0.040 -0.729 1.049 0.176 RESID 90 (L): 0.195 ----- -0.650 0.230 0.235 0.304 RESID 92 (P): ----- ----- -2.503 0.349 -0.282 ----- RESID 93 (T): 2.942 ----- -2.742 0.638 3.196 -0.039 RESID 94 (L): 1.191 ----- 0.388 -1.063 1.412 0.084 RESID 95 (L): 0.757 ----- 0.464 1.169 -1.177 1.438 RESID 96 (L): 2.350 ----- -0.236 -0.030 -0.653 -0.102 RESID 97 (Q): -0.429 ----- 0.267 0.739 4.692 0.714 RESID 98 (Y): -0.463 ----- -1.244 -1.187 -0.527 0.699 RESID 99 (Y): 4.392 ----- -0.271 -1.692 0.681 0.060 RESID 100 (P): ----- ----- 1.380 -0.194 0.010 ----- RESID 101 (M): -3.158 ----- 2.590 -1.216 -3.205 1.422 RESID 102 (G): 9.533 ----- 0.808 1.509 ----- 1.065 RESID 103 (G): 0.822 ----- -0.096 1.269 ----- 0.900 RESID 104 (T): -3.236 ----- 0.195 0.667 0.913 -0.529 RESID 105 (N): ----- ----- 0.222 0.007 -0.611 ----- RESID 106 (S): -4.573 ----- 1.381 0.045 0.492 -0.070 RESID 107 (A): 6.515 ----- -0.667 0.885 -0.307 0.274 RESID 108 (F): -0.604 ----- -1.576 -1.783 0.283 -0.288 RESID 109 (Q): 6.043 ----- -1.886 -0.214 -1.100 0.302 RESID 110 (P): ----- ----- -0.906 -0.956 1.131 ----- RESID 111 (Y): -3.051 ----- 0.083 0.509 -1.103 0.788 RESID 112 (G): -4.121 ----- -1.208 0.329 ----- -0.584 RESID 113 (G): 0.739 ----- -0.450 1.097 ----- 1.103 RESID 114 (L): -4.357 ----- 0.269 1.208 1.441 -0.337 RESID 115 (G): 0.188 ----- -1.351 3.106 ----- 0.555 RESID 116 (V): -3.466 ----- -0.850 -0.517 3.413 0.993 RESID 117 (N): -1.727 ----- ----- -0.376 1.687 0.568 RESID 119 (T): ----- ----- -1.090 0.190 0.695 ----- RESID 120 (T): -1.212 ----- 1.656 0.411 -0.810 -0.258 RESID 121 (F): 0.787 ----- -0.186 1.220 0.514 -0.429 RESID 122 (F): ----- ----- -1.487 0.721 -0.788 ----- RESID 123 (D): -0.763 ----- -2.126 -2.980 0.836 -1.077 RESID 124 (E): 2.854 ----- -1.814 -1.963 1.010 -0.374 RESID 125 (D): 2.684 ----- -0.894 -1.600 0.497 -0.281 RESID 126 (L): 2.111 ----- -0.083 -0.440 -0.551 0.410 RESID 127 (A): 2.966 ----- 1.203 1.257 -0.645 0.224 RESID 128 (S): 0.406 ----- 2.051 1.146 0.653 -0.354 RESID 129 (N): 1.075 ----- 1.214 1.364 -0.383 -0.278 RESID 130 (R): -0.654 ----- 0.578 1.299 -0.806 -0.541 RESID 131 (K): -3.233 ----- 0.737 -0.035 0.997 -0.712 RESID 132 (A): -3.029 ----- 1.109 0.499 -1.226 -0.782 RESID 133 (Q): 1.125 ----- 2.031 0.178 -1.388 -0.419 RESID 134 (G): -0.393 ----- 1.271 0.938 ----- -0.281 RESID 135 (F): -0.823 ----- 1.690 0.129 -1.466 -0.196 RESID 136 (S): -2.321 ----- 0.685 0.683 0.993 0.278 RESID 137 (S): -2.185 ----- 1.079 1.191 0.026 0.192 RESID 138 (M): 5.058 ----- 0.692 0.915 0.554 0.004 RESID 139 (K): -1.822 ----- 0.579 0.290 0.076 -0.081 RESID 140 (L): 0.337 ----- 0.486 0.386 -1.430 -0.323 RESID 141 (Q): -0.138 ----- -0.649 0.123 1.129 0.020 RESID 142 (D): -2.897 ----- -0.394 0.163 -0.146 -0.736 RESID 143 (S): -1.347 ----- -0.285 -0.936 0.997 -0.209 RESID 144 (W): -2.015 ----- 0.364 -0.720 -1.018 -0.157 RESID 145 (G): -2.648 ----- -0.449 0.537 ----- 0.312 RESID 148 (G): ----- ----- -1.368 -0.344 ----- ----- RESID 149 (E): 1.733 ----- -0.445 0.289 3.940 0.016 RESID 150 (L): 4.937 ----- -1.505 0.203 3.929 0.326 RESID 151 (G): 1.233 ----- -0.984 2.637 ----- 0.645 RESID 152 (F): -9.825 ----- -2.824 1.277 -0.058 -0.092 RESID 153 (D): -4.434 ----- 1.705 -0.223 -0.197 -0.704 RESID 154 (Y): -0.089 ----- 1.914 0.155 -0.595 0.295 RESID 155 (M): -0.962 ----- 0.294 -0.158 -4.656 0.121 RESID 156 (L): -1.723 ----- 1.019 1.509 1.021 0.416 RESID 157 (N): -1.271 ----- -3.493 -3.908 0.706 -0.116 RESID 158 (E): -5.962 ----- -1.040 1.990 -0.158 0.297 RESID 159 (H): -7.645 ----- -0.880 1.635 3.416 0.829 RESID 160 (A): 3.372 ----- 0.980 -1.458 2.757 0.923 RESID 161 (L): -0.664 ----- -1.395 0.154 2.616 0.405 RESID 162 (F): -2.744 ----- -2.764 -1.061 0.621 -0.316 RESID 163 (N): 8.789 ----- -2.314 0.114 3.748 -1.953 RESID 164 (M): -0.259 ----- -1.013 0.340 -0.104 -1.922 RESID 165 (A): -5.928 ----- -0.759 1.069 0.416 -0.695 RESID 166 (V): 1.057 ----- -1.853 -0.987 -0.299 0.652 RESID 171 (I): ----- ----- 1.765 0.039 1.602 ----- RESID 172 (D): -2.660 ----- 0.705 0.647 0.260 0.043 RESID 173 (T): -1.670 ----- 0.524 -0.860 1.300 -0.356 RESID 174 (K): -0.812 ----- 0.448 0.097 -0.753 -0.050 RESID 175 (A): 0.332 ----- 0.585 0.799 0.144 0.004 RESID 176 (S): -0.643 ----- 0.807 0.148 1.227 -0.281 RESID 177 (I): -0.038 ----- -0.354 0.982 1.061 0.016 RESID 178 (N): 0.915 ----- 3.940 1.758 2.491 -0.878 RESID 180 (P): ----- ----- 0.358 0.289 0.009 ----- RESID 181 (S): 3.132 ----- 1.731 1.145 0.642 0.330 RESID 182 (A): 1.770 ----- 1.727 0.995 -0.457 0.332 RESID 183 (L): 0.003 ----- 0.697 0.149 -3.219 -0.100 RESID 184 (G): -0.756 ----- 0.641 0.633 ----- -0.432 RESID 185 (V): -2.550 ----- 1.531 0.017 1.617 -0.372 RESID 186 (N): 3.142 ----- 0.630 0.885 -0.572 0.626 RESID 187 (K): 1.243 ----- -0.352 0.012 0.335 -0.421 RESID 188 (T): 0.290 ----- 0.292 0.818 0.968 0.393 RESID 189 (K): -1.846 ----- 0.336 0.862 -0.135 -0.378 RESID 190 (V): -5.774 ----- 0.371 -1.183 1.641 -0.639 RESID 191 (D): -2.977 ----- -0.014 0.392 -1.445 -0.264 RESID 192 (V): -1.885 ----- 1.339 -1.438 3.102 -0.526 RESID 193 (D): 1.318 ----- -0.140 1.228 0.116 0.328 RESID 194 (V): -1.315 ----- -1.021 -1.654 1.075 -0.195 RESID 195 (D): -1.758 ----- -0.897 -0.879 -0.096 0.031 RESID 198 (V): ----- ----- -0.354 0.068 2.671 ----- RESID 199 (Y): -2.904 ----- -0.286 -1.342 -1.033 0.360 RESID 200 (M): 0.842 ----- -0.994 -0.464 2.280 0.639 RESID 201 (I): -0.568 ----- 0.323 0.021 -0.944 -0.217 RESID 202 (G): -0.902 ----- -1.586 1.399 ----- -0.316 RESID 203 (F): 0.126 ----- -0.144 2.067 3.721 -0.277 RESID 204 (G): -1.410 ----- 0.013 1.160 ----- 0.102 RESID 205 (Y): 1.770 ----- -1.173 0.758 1.558 1.370 RESID 206 (K): -1.170 ----- -0.868 -0.549 2.188 0.013 RESID 207 (F): -0.429 ----- 1.064 0.020 0.185 0.897 RESID 208 (L): 1.779 ----- 2.331 0.996 -0.879 0.735 DATA CS_STAT_INFO N RMS: 3.251 ppm Count: 180 Average Difference: -0.026 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 192 Average Difference: -0.006 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 193 Average Difference: -0.165 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 170 Average Difference: -0.345 +/- 1.553 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 180 Average Difference: -0.089 +/- 0.572 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.151 1.159 RESID 3 (K): N 122.080 122.080 119.879 2.201 RESID 3 (K): C 173.490 173.490 175.192 -1.702 RESID 3 (K): CA 55.050 55.050 55.475 -0.425 RESID 3 (K): CB 35.380 35.380 33.868 1.512 RESID 3 (K): H 8.620 8.620 8.644 -0.024 RESID 4 (A): N 120.860 120.860 124.083 -3.223 RESID 4 (A): C 178.190 178.190 178.194 -0.004 RESID 4 (A): CA 53.480 53.480 52.786 0.694 RESID 4 (A): CB 18.140 18.140 18.326 -0.186 RESID 4 (A): H 8.580 8.580 8.378 0.202 RESID 5 (G): N 112.890 112.890 111.761 1.129 RESID 5 (G): C 173.830 173.830 174.231 -0.401 RESID 5 (G): CA 44.880 44.880 44.450 0.430 RESID 5 (G): H 9.210 9.210 8.511 0.699 RESID 6 (D): N 121.590 121.590 120.556 1.034 RESID 6 (D): C 174.380 174.380 174.446 -0.066 RESID 6 (D): CA 55.790 55.790 54.829 0.961 RESID 6 (D): CB 41.760 41.760 42.216 -0.456 RESID 6 (D): H 7.620 7.620 7.472 0.148 RESID 7 (F): N 120.860 120.860 124.082 -3.222 RESID 7 (F): C 174.050 174.050 173.641 0.409 RESID 7 (F): CA 56.110 56.110 57.337 -1.227 RESID 7 (F): CB 42.550 42.550 41.069 1.481 RESID 7 (F): H 8.250 8.250 8.247 0.003 RESID 8 (I): N 127.950 127.950 127.281 0.669 RESID 8 (I): C 174.000 174.000 174.269 -0.269 RESID 8 (I): CA 61.160 61.160 59.727 1.433 RESID 8 (I): CB 42.660 42.660 41.373 1.287 RESID 8 (I): H 9.230 9.230 8.113 1.117 RESID 9 (I): N 125.380 125.380 120.123 5.257 RESID 9 (I): C 173.630 173.630 174.728 -1.098 RESID 9 (I): CA 59.600 59.600 59.504 0.096 RESID 9 (I): CB 41.180 41.180 41.008 0.172 RESID 9 (I): H 8.580 8.580 8.959 -0.379 RESID 10 (R): N 124.950 124.950 122.213 2.737 RESID 10 (R): C 175.030 175.030 173.921 1.109 RESID 10 (R): CA 53.920 53.920 55.554 -1.634 RESID 10 (R): CB 31.880 31.880 34.989 -3.109 RESID 10 (R): H 9.230 9.230 8.829 0.401 RESID 11 (G): N 105.650 105.650 110.698 -5.048 RESID 11 (G): C 172.090 172.090 171.429 0.661 RESID 11 (G): CA 44.460 44.460 44.551 -0.091 RESID 11 (G): H 8.780 8.780 8.639 0.141 RESID 12 (G): N 107.800 107.800 106.370 1.430 RESID 12 (G): C 171.460 171.460 171.210 0.250 RESID 12 (G): CA 46.630 46.630 44.852 1.778 RESID 12 (G): H 8.510 8.510 8.098 0.412 RESID 13 (F): N 119.900 119.900 117.664 2.236 RESID 13 (F): C 174.190 174.190 174.891 -0.701 RESID 13 (F): CA 56.340 56.340 55.704 0.636 RESID 13 (F): CB 41.090 41.090 43.227 -2.137 RESID 13 (F): H 8.610 8.610 8.089 0.521 RESID 14 (A): N 128.030 128.030 126.083 1.947 RESID 14 (A): C 176.560 176.560 177.197 -0.637 RESID 14 (A): CA 49.940 49.940 51.394 -1.454 RESID 14 (A): CB 20.360 20.360 19.750 0.610 RESID 14 (A): H 9.220 9.220 8.771 0.449 RESID 15 (T): N 118.620 118.620 119.636 -1.016 RESID 15 (T): CA 61.440 61.440 62.876 -1.436 RESID 15 (T): CB 71.370 71.370 70.143 1.227 RESID 15 (T): H 9.220 9.220 8.873 0.347 RESID 18 (P): C 176.690 176.690 175.977 0.713 RESID 18 (P): CA 63.610 63.610 63.630 -0.020 RESID 18 (P): CB 32.440 32.440 31.857 0.583 RESID 19 (D): N 120.320 120.320 121.714 -1.394 RESID 19 (D): C 175.950 175.950 175.046 0.904 RESID 19 (D): CA 54.710 54.710 53.721 0.989 RESID 19 (D): CB 41.450 41.450 43.750 -2.300 RESID 19 (D): H 8.330 8.330 7.987 0.343 RESID 20 (D): N 121.990 121.990 122.146 -0.156 RESID 20 (D): C 176.760 176.760 176.849 -0.089 RESID 20 (D): CA 54.470 54.470 54.640 -0.170 RESID 20 (D): CB 41.310 41.310 41.688 -0.378 RESID 20 (D): H 8.240 8.240 8.429 -0.189 RESID 21 (S): N 117.050 117.050 115.234 1.816 RESID 21 (S): C 175.170 175.170 173.803 1.367 RESID 21 (S): CA 59.490 59.490 58.009 1.481 RESID 21 (S): CB 64.080 64.080 64.124 -0.044 RESID 21 (S): H 8.360 8.360 7.947 0.413 RESID 22 (S): N 117.820 117.820 117.356 0.464 RESID 22 (S): C 174.940 174.940 174.172 0.768 RESID 22 (S): CA 59.160 59.160 57.800 1.360 RESID 22 (S): CB 64.110 64.110 65.112 -1.002 RESID 22 (S): H 8.310 8.310 8.438 -0.128 RESID 23 (S): N 117.660 117.660 121.000 -3.340 RESID 23 (S): C 174.340 174.340 174.331 0.009 RESID 23 (S): CA 59.050 59.050 59.151 -0.101 RESID 23 (S): CB 64.210 64.210 63.347 0.863 RESID 23 (S): H 8.120 8.120 8.766 -0.646 RESID 24 (D): N 122.590 122.590 125.402 -2.812 RESID 24 (D): C 176.250 176.250 175.598 0.652 RESID 24 (D): CA 54.910 54.910 54.760 0.150 RESID 24 (D): CB 41.270 41.270 41.603 -0.333 RESID 24 (D): H 8.230 8.230 8.338 -0.108 RESID 25 (I): N 120.650 120.650 121.489 -0.839 RESID 25 (I): C 176.190 176.190 175.867 0.323 RESID 25 (I): CA 61.880 61.880 61.263 0.617 RESID 25 (I): CB 38.730 38.730 38.853 -0.123 RESID 25 (I): H 7.860 7.860 7.862 -0.002 RESID 26 (K): N 124.420 124.420 123.518 0.902 RESID 26 (K): C 176.640 176.640 175.813 0.827 RESID 26 (K): CA 56.520 56.520 55.837 0.682 RESID 26 (K): CB 32.890 32.890 32.811 0.079 RESID 26 (K): H 8.140 8.140 8.093 0.047 RESID 27 (L): N 123.120 123.120 121.835 1.285 RESID 27 (L): C 177.110 177.110 175.777 1.333 RESID 27 (L): CA 55.590 55.590 55.217 0.373 RESID 27 (L): CB 42.500 42.500 42.368 0.132 RESID 27 (L): H 8.080 8.080 8.320 -0.240 RESID 28 (D): N 120.850 120.850 119.592 1.258 RESID 28 (D): C 176.960 176.960 176.568 0.392 RESID 28 (D): CA 54.800 54.800 53.068 1.732 RESID 28 (D): CB 41.380 41.380 41.321 0.059 RESID 28 (D): H 8.180 8.180 8.676 -0.496 RESID 29 (G): N 109.800 109.800 108.207 1.593 RESID 29 (G): C 174.370 174.370 173.719 0.651 RESID 29 (G): CA 46.150 46.150 44.641 1.509 RESID 29 (G): H 8.230 8.230 7.897 0.333 RESID 30 (A): N 123.880 123.880 126.754 -2.874 RESID 30 (A): C 178.040 178.040 176.442 1.598 RESID 30 (A): CA 53.140 53.140 51.644 1.496 RESID 30 (A): CB 19.350 19.350 19.440 -0.090 RESID 30 (A): H 8.040 8.040 8.264 -0.224 RESID 31 (K): N 119.800 119.800 121.382 -1.582 RESID 31 (K): C 176.770 176.770 175.168 1.602 RESID 31 (K): CA 56.870 56.870 56.418 0.452 RESID 31 (K): CB 32.980 32.980 32.501 0.479 RESID 31 (K): H 8.060 8.060 8.559 -0.499 RESID 32 (Q): N 120.930 120.930 122.457 -1.527 RESID 32 (Q): C 176.000 176.000 176.437 -0.437 RESID 32 (Q): CA 56.280 56.280 56.865 -0.585 RESID 32 (Q): CB 29.580 29.580 28.688 0.892 RESID 32 (Q): H 8.170 8.170 8.683 -0.513 RESID 33 (R): N 122.370 122.370 125.899 -3.529 RESID 33 (R): C 176.820 176.820 176.712 0.108 RESID 33 (R): CA 56.680 56.680 55.970 0.710 RESID 33 (R): CB 31.040 31.040 30.745 0.295 RESID 33 (R): H 8.270 8.270 8.876 -0.606 RESID 34 (G): N 110.210 110.210 106.422 3.788 RESID 34 (G): C 174.280 174.280 173.730 0.550 RESID 34 (G): CA 45.770 45.770 44.387 1.383 RESID 34 (G): H 8.360 8.360 8.244 0.116 RESID 35 (T): N 114.100 114.100 115.784 -1.684 RESID 35 (T): C 174.550 174.550 174.710 -0.160 RESID 35 (T): CA 62.140 62.140 61.464 0.676 RESID 35 (T): CB 70.330 70.330 69.310 1.020 RESID 35 (T): H 7.970 7.970 8.251 -0.281 RESID 36 (K): N 123.850 123.850 127.614 -3.764 RESID 36 (K): C 176.040 176.040 176.232 -0.192 RESID 36 (K): CA 56.600 56.600 57.250 -0.650 RESID 36 (K): CB 33.280 33.280 32.843 0.437 RESID 36 (K): H 8.230 8.230 8.911 -0.681 RESID 37 (A): N 125.650 125.650 120.896 4.754 RESID 37 (A): C 177.570 177.570 176.669 0.901 RESID 37 (A): CA 52.860 52.860 52.255 0.605 RESID 37 (A): CB 19.610 19.610 19.462 0.148 RESID 37 (A): H 8.290 8.290 8.363 -0.073 RESID 38 (T): N 113.350 113.350 113.966 -0.616 RESID 38 (T): C 174.540 174.540 174.612 -0.072 RESID 38 (T): CA 62.010 62.010 61.769 0.241 RESID 38 (T): CB 70.350 70.350 70.951 -0.601 RESID 38 (T): H 7.970 7.970 7.707 0.263 RESID 39 (V): N 120.790 120.790 117.582 3.208 RESID 39 (V): C 175.620 175.620 175.045 0.575 RESID 39 (V): CA 62.470 62.470 62.614 -0.144 RESID 39 (V): CB 32.940 32.940 32.032 0.908 RESID 39 (V): H 8.020 8.020 8.233 -0.213 RESID 40 (D): N 123.690 123.690 122.914 0.776 RESID 40 (D): C 176.190 176.190 175.933 0.257 RESID 40 (D): CA 54.780 54.780 54.383 0.397 RESID 40 (D): CB 41.590 41.590 41.265 0.325 RESID 40 (D): H 8.310 8.310 8.111 0.199 RESID 41 (S): N 115.470 115.470 120.129 -4.659 RESID 41 (S): C 174.170 174.170 174.341 -0.171 RESID 41 (S): CA 59.000 59.000 59.809 -0.809 RESID 41 (S): CB 64.420 64.420 63.931 0.489 RESID 41 (S): H 8.130 8.130 8.849 -0.719 RESID 42 (D): N 122.430 122.430 116.330 6.100 RESID 42 (D): C 175.740 175.740 174.814 0.926 RESID 42 (D): CA 54.780 54.780 53.091 1.689 RESID 42 (D): CB 41.620 41.620 41.324 0.296 RESID 42 (D): H 8.410 8.410 8.250 0.160 RESID 43 (T): N 117.580 117.580 111.471 6.109 RESID 43 (T): C 173.630 173.630 174.562 -0.932 RESID 43 (T): CA 63.120 63.120 60.901 2.219 RESID 43 (T): CB 70.650 70.650 69.959 0.691 RESID 43 (T): H 8.010 8.010 7.422 0.588 RESID 44 (Q): N 125.420 125.420 119.174 6.246 RESID 44 (Q): C 174.080 174.080 175.397 -1.317 RESID 44 (Q): CA 55.110 55.110 55.314 -0.204 RESID 44 (Q): CB 31.570 31.570 32.146 -0.576 RESID 44 (Q): H 9.260 9.260 8.585 0.675 RESID 45 (L): N 124.190 124.190 126.043 -1.853 RESID 45 (L): C 175.970 175.970 176.853 -0.883 RESID 45 (L): CA 54.690 54.690 55.923 -1.233 RESID 45 (L): CB 42.270 42.270 42.248 0.022 RESID 45 (L): H 8.550 8.550 9.246 -0.696 RESID 46 (G): N 113.310 113.310 113.001 0.309 RESID 46 (G): C 171.180 171.180 172.757 -1.577 RESID 46 (G): CA 44.400 44.400 44.205 0.195 RESID 46 (G): H 8.810 8.810 8.994 -0.184 RESID 47 (L): N 123.890 123.890 128.610 -4.720 RESID 47 (L): C 175.400 175.400 175.754 -0.354 RESID 47 (L): CA 53.750 53.750 54.305 -0.555 RESID 47 (L): CB 46.800 46.800 44.234 2.566 RESID 47 (L): H 8.590 8.590 8.404 0.186 RESID 48 (T): N 111.210 111.210 113.492 -2.282 RESID 48 (T): C 172.520 172.520 172.918 -0.398 RESID 48 (T): CA 58.950 58.950 59.827 -0.877 RESID 48 (T): CB 72.360 72.360 72.014 0.346 RESID 48 (T): H 8.620 8.620 9.070 -0.450 RESID 49 (F): N 118.810 118.810 118.608 0.202 RESID 49 (F): C 174.700 174.700 174.345 0.355 RESID 49 (F): CA 55.080 55.080 55.547 -0.467 RESID 49 (F): CB 42.360 42.360 40.624 1.736 RESID 49 (F): H 8.410 8.410 7.673 0.737 RESID 50 (T): N 121.230 121.230 120.087 1.143 RESID 50 (T): C 173.250 173.250 172.838 0.412 RESID 50 (T): CA 62.740 62.740 62.126 0.614 RESID 50 (T): CB 73.740 73.740 70.144 3.596 RESID 50 (T): H 9.330 9.330 8.597 0.733 RESID 51 (Y): N 126.010 126.010 126.996 -0.986 RESID 51 (Y): C 174.850 174.850 174.861 -0.011 RESID 51 (Y): CA 56.240 56.240 57.050 -0.810 RESID 51 (Y): CB 41.630 41.630 40.303 1.327 RESID 51 (Y): H 9.150 9.150 9.313 -0.163 RESID 52 (M): N 127.390 127.390 126.233 1.157 RESID 52 (M): C 174.490 174.490 174.373 0.117 RESID 52 (M): CA 52.450 52.450 56.604 -4.154 RESID 52 (M): CB 28.590 28.590 33.058 -4.468 RESID 52 (M): H 7.950 7.950 8.296 -0.346 RESID 53 (F): N 123.830 123.830 127.313 -3.483 RESID 53 (F): C 173.720 173.720 173.987 -0.267 RESID 53 (F): CA 57.110 57.110 57.177 -0.067 RESID 53 (F): CB 39.420 39.420 40.976 -1.556 RESID 53 (F): H 7.720 7.720 8.107 -0.387 RESID 54 (A): N 125.650 125.650 126.369 -0.719 RESID 54 (A): C 175.020 175.020 175.727 -0.707 RESID 54 (A): CA 50.740 50.740 52.864 -2.124 RESID 54 (A): CB 22.700 22.700 18.731 3.969 RESID 54 (A): H 8.360 8.360 8.164 0.196 RESID 55 (D): N 118.790 118.790 121.825 -3.035 RESID 55 (D): C 174.780 174.780 175.947 -1.167 RESID 55 (D): CA 58.590 58.590 54.656 3.934 RESID 55 (D): CB 40.430 40.430 40.418 0.012 RESID 55 (D): H 8.590 8.590 8.612 -0.022 RESID 56 (K): N 106.200 106.200 116.850 -10.650 RESID 56 (K): C 174.940 174.940 175.598 -0.658 RESID 56 (K): CA 55.260 55.260 56.695 -1.435 RESID 56 (K): CB 34.510 34.510 35.278 -0.768 RESID 56 (K): H 7.260 7.260 7.555 -0.295 RESID 57 (W): N 115.680 115.680 122.125 -6.445 RESID 57 (W): C 173.940 173.940 175.478 -1.538 RESID 57 (W): CA 55.410 55.410 58.408 -2.998 RESID 57 (W): CB 34.470 34.470 31.678 2.792 RESID 57 (W): H 6.570 6.570 8.341 -1.772 RESID 58 (G): N 107.610 107.610 110.292 -2.682 RESID 58 (G): C 172.730 172.730 171.995 0.735 RESID 58 (G): CA 45.050 45.050 45.490 -0.440 RESID 58 (G): H 9.260 9.260 8.009 1.251 RESID 59 (V): N 118.130 118.130 125.925 -7.795 RESID 59 (V): C 173.000 173.000 174.659 -1.659 RESID 59 (V): CA 59.950 59.950 60.789 -0.840 RESID 59 (V): CB 35.170 35.170 32.787 2.383 RESID 59 (V): H 9.030 9.030 7.823 1.207 RESID 60 (E): N 127.900 127.900 126.196 1.704 RESID 60 (E): C 174.470 174.470 174.232 0.238 RESID 60 (E): CA 52.940 52.940 53.592 -0.652 RESID 60 (E): CB 35.100 35.100 33.743 1.357 RESID 60 (E): H 9.440 9.440 8.350 1.090 RESID 61 (L): N 127.410 127.410 122.971 4.439 RESID 61 (L): C 174.950 174.950 174.845 0.105 RESID 61 (L): CA 53.390 53.390 53.311 0.079 RESID 61 (L): CB 45.980 45.980 45.011 0.969 RESID 61 (L): H 8.740 8.740 7.404 1.336 RESID 62 (V): N 125.750 125.750 118.298 7.452 RESID 62 (V): C 173.960 173.960 173.969 -0.009 RESID 62 (V): CA 61.350 61.350 60.055 1.295 RESID 62 (V): CB 34.740 34.740 33.374 1.366 RESID 62 (V): H 8.790 8.790 7.925 0.865 RESID 63 (A): N 127.230 127.230 126.713 0.517 RESID 63 (A): C 173.930 173.930 175.223 -1.293 RESID 63 (A): CA 51.140 51.140 51.615 -0.475 RESID 63 (A): CB 22.500 22.500 22.479 0.021 RESID 63 (A): H 8.740 8.740 7.913 0.827 RESID 64 (A): N 120.410 120.410 123.635 -3.225 RESID 64 (A): C 176.770 176.770 176.409 0.361 RESID 64 (A): CA 51.420 51.420 51.110 0.310 RESID 64 (A): CB 22.590 22.590 22.888 -0.298 RESID 64 (A): H 8.290 8.290 8.313 -0.023 RESID 65 (T): N 116.130 116.130 116.296 -0.166 RESID 65 (T): C 171.220 171.220 172.668 -1.448 RESID 65 (T): CA 58.860 58.860 59.706 -0.846 RESID 65 (T): CB 72.020 72.020 69.644 2.376 RESID 65 (T): H 8.760 8.760 8.497 0.263 RESID 66 (P): C 176.720 176.720 176.122 0.598 RESID 66 (P): CA 63.610 63.610 63.022 0.588 RESID 66 (P): CB 32.550 32.550 32.276 0.274 RESID 67 (F): N 120.360 120.360 120.400 -0.040 RESID 67 (F): C 175.480 175.480 174.890 0.590 RESID 67 (F): CA 58.840 58.840 57.834 1.006 RESID 67 (F): CB 40.170 40.170 40.934 -0.764 RESID 67 (F): H 8.590 8.590 8.294 0.296 RESID 68 (N): N 119.030 119.030 123.706 -4.676 RESID 68 (N): C 174.740 174.740 173.624 1.116 RESID 68 (N): CA 53.430 53.430 53.699 -0.269 RESID 68 (N): CB 39.420 39.420 39.598 -0.178 RESID 68 (N): H 8.340 8.340 8.231 0.109 RESID 69 (H): N 119.590 119.590 119.517 0.073 RESID 69 (H): C 174.370 174.370 174.442 -0.072 RESID 69 (H): CA 55.950 55.950 55.300 0.651 RESID 69 (H): CB 29.960 29.960 32.223 -2.263 RESID 69 (H): H 8.350 8.350 8.366 -0.016 RESID 70 (Q): N 121.980 121.980 121.014 0.966 RESID 70 (Q): C 175.740 175.740 175.661 0.079 RESID 70 (Q): CA 56.340 56.340 55.047 1.293 RESID 70 (Q): CB 29.660 29.660 31.717 -2.057 RESID 70 (Q): H 8.350 8.350 8.621 -0.271 RESID 71 (V): N 120.530 120.530 119.832 0.698 RESID 71 (V): C 175.500 175.500 176.111 -0.611 RESID 71 (V): CA 62.540 62.540 63.452 -0.912 RESID 71 (V): CB 33.090 33.090 32.176 0.914 RESID 71 (V): H 8.020 8.020 8.451 -0.431 RESID 72 (D): N 123.910 123.910 117.081 6.829 RESID 72 (D): C 176.300 176.300 175.859 0.441 RESID 72 (D): CA 54.340 54.340 55.330 -0.990 RESID 72 (D): CB 41.480 41.480 41.261 0.219 RESID 72 (D): H 8.280 8.280 7.838 0.442 RESID 73 (V): N 120.580 120.580 114.756 5.824 RESID 73 (V): C 176.350 176.350 174.644 1.706 RESID 73 (V): CA 62.970 62.970 63.026 -0.056 RESID 73 (V): CB 32.550 32.550 33.369 -0.819 RESID 73 (V): H 7.960 7.960 8.333 -0.373 RESID 74 (K): N 123.620 123.620 121.581 2.039 RESID 74 (K): C 177.130 177.130 175.050 2.080 RESID 74 (K): CA 57.060 57.060 56.398 0.662 RESID 74 (K): CB 32.860 32.860 33.219 -0.359 RESID 74 (K): H 8.230 8.230 7.540 0.690 RESID 75 (G): N 109.370 109.370 111.504 -2.134 RESID 75 (G): C 174.030 174.030 174.457 -0.427 RESID 75 (G): CA 45.800 45.800 45.000 0.800 RESID 75 (G): H 8.160 8.160 8.421 -0.261 RESID 76 (L): N 121.660 121.660 120.856 0.804 RESID 76 (L): C 177.410 177.410 177.127 0.283 RESID 76 (L): CA 55.410 55.410 54.005 1.405 RESID 76 (L): CB 42.790 42.790 43.733 -0.943 RESID 76 (L): H 8.030 8.030 8.373 -0.343 RESID 77 (G): N 109.330 109.330 107.788 1.542 RESID 77 (G): C 171.800 171.800 172.797 -0.997 RESID 77 (G): CA 44.990 44.990 44.187 0.803 RESID 77 (G): H 8.100 8.100 8.570 -0.470 RESID 78 (P): C 177.740 177.740 176.387 1.353 RESID 78 (P): CA 63.890 63.890 62.800 1.090 RESID 78 (P): CB 32.170 32.170 30.962 1.208 RESID 79 (G): N 109.530 109.530 111.861 -2.331 RESID 79 (G): C 174.460 174.460 173.365 1.095 RESID 79 (G): CA 45.780 45.780 45.462 0.318 RESID 79 (G): H 8.410 8.410 8.624 -0.214 RESID 80 (L): N 121.880 121.880 120.495 1.385 RESID 80 (L): C 177.100 177.100 174.886 2.214 RESID 80 (L): CA 55.720 55.720 53.474 2.246 RESID 80 (L): CB 42.580 42.580 44.564 -1.984 RESID 80 (L): H 8.010 8.010 7.878 0.132 RESID 81 (D): N 119.990 119.990 120.901 -0.911 RESID 81 (D): C 176.880 176.880 175.680 1.200 RESID 81 (D): CA 54.770 54.770 53.866 0.904 RESID 81 (D): CB 41.390 41.390 40.837 0.553 RESID 81 (D): H 8.220 8.220 8.501 -0.281 RESID 82 (G): N 109.270 109.270 112.231 -2.961 RESID 82 (G): C 174.190 174.190 173.541 0.649 RESID 82 (G): CA 45.990 45.990 45.533 0.457 RESID 82 (G): H 8.170 8.170 8.412 -0.242 RESID 83 (K): N 121.000 121.000 122.178 -1.178 RESID 83 (K): C 176.610 176.610 176.923 -0.313 RESID 83 (K): CA 56.620 56.620 55.561 1.059 RESID 83 (K): CB 33.020 33.020 33.542 -0.522 RESID 83 (K): H 7.970 7.970 8.106 -0.136 RESID 84 (L): N 123.120 123.120 122.400 0.720 RESID 84 (L): C 176.920 176.920 176.442 0.478 RESID 84 (L): CA 55.550 55.550 54.831 0.719 RESID 84 (L): CB 42.430 42.430 42.035 0.395 RESID 84 (L): H 8.130 8.130 8.286 -0.156 RESID 85 (A): N 123.930 123.930 122.538 1.392 RESID 85 (A): C 177.060 177.060 176.268 0.792 RESID 85 (A): CA 52.790 52.790 52.145 0.645 RESID 85 (A): CB 19.670 19.670 18.391 1.279 RESID 85 (A): H 8.040 8.040 7.886 0.154 RESID 86 (D): N 119.760 119.760 122.008 -2.248 RESID 86 (D): C 175.820 175.820 175.343 0.477 RESID 86 (D): CA 54.520 54.520 53.196 1.324 RESID 86 (D): CB 41.390 41.390 42.276 -0.886 RESID 86 (D): H 8.110 8.110 8.210 -0.100 RESID 87 (I): N 120.620 120.620 118.786 1.834 RESID 87 (I): C 175.740 175.740 175.979 -0.239 RESID 87 (I): CA 61.160 61.160 61.580 -0.420 RESID 87 (I): CB 39.260 39.260 38.230 1.030 RESID 87 (I): H 7.800 7.800 8.366 -0.566 RESID 88 (K): N 125.820 125.820 121.420 4.400 RESID 88 (K): C 175.340 175.340 175.832 -0.492 RESID 88 (K): CA 56.300 56.300 55.788 0.512 RESID 88 (K): CB 32.900 32.900 32.537 0.363 RESID 88 (K): H 8.250 8.250 8.057 0.193 RESID 89 (Q): N 121.750 121.750 120.143 1.607 RESID 89 (Q): C 175.000 175.000 175.972 -0.972 RESID 89 (Q): CA 55.210 55.210 56.459 -1.249 RESID 89 (Q): CB 30.570 30.570 29.340 1.230 RESID 89 (Q): H 8.000 8.000 8.014 -0.014 RESID 90 (L): N 126.660 126.660 123.840 2.820 RESID 90 (L): C 174.240 174.240 175.156 -0.916 RESID 90 (L): CA 52.720 52.720 51.920 0.800 RESID 90 (L): CB 42.350 42.350 42.396 -0.046 RESID 90 (L): H 8.630 8.630 8.274 0.356 RESID 92 (P): C 173.900 173.900 176.888 -2.988 RESID 92 (P): CA 63.320 63.320 62.774 0.546 RESID 92 (P): CB 31.920 31.920 32.496 -0.576 RESID 93 (T): N 119.770 119.770 116.039 3.731 RESID 93 (T): C 171.360 171.360 173.797 -2.437 RESID 93 (T): CA 62.610 62.610 61.464 1.146 RESID 93 (T): CB 72.680 72.680 70.632 2.047 RESID 93 (T): H 8.290 8.290 8.354 -0.064 RESID 94 (L): N 128.880 128.880 127.322 1.558 RESID 94 (L): C 175.130 175.130 175.034 0.096 RESID 94 (L): CA 53.520 53.520 54.477 -0.957 RESID 94 (L): CB 46.140 46.140 43.654 2.486 RESID 94 (L): H 8.680 8.680 8.902 -0.222 RESID 95 (L): N 123.630 123.630 123.975 -0.345 RESID 95 (L): C 175.540 175.540 174.568 0.972 RESID 95 (L): CA 55.190 55.190 53.960 1.230 RESID 95 (L): CB 45.300 45.300 45.978 -0.678 RESID 95 (L): H 9.580 9.580 7.908 1.672 RESID 96 (L): N 123.150 123.150 124.048 -0.898 RESID 96 (L): C 174.960 174.960 175.324 -0.364 RESID 96 (L): CA 54.420 54.420 54.387 0.033 RESID 96 (L): CB 44.560 44.560 41.579 2.981 RESID 96 (L): H 8.770 8.770 8.930 -0.160 RESID 97 (Q): N 121.290 121.290 123.189 -1.899 RESID 97 (Q): C 174.380 174.380 174.346 0.034 RESID 97 (Q): CA 54.740 54.740 54.452 0.288 RESID 97 (Q): CB 36.600 36.600 32.885 3.715 RESID 97 (Q): H 9.480 9.480 8.532 0.948 RESID 98 (Y): N 122.250 122.250 119.696 2.554 RESID 98 (Y): C 173.460 173.460 175.436 -1.976 RESID 98 (Y): CA 55.160 55.160 56.252 -1.092 RESID 98 (Y): CB 42.420 42.420 42.892 -0.472 RESID 98 (Y): H 9.010 9.010 9.416 -0.406 RESID 99 (Y): N 126.860 126.860 121.755 5.105 RESID 99 (Y): C 175.380 175.380 174.960 0.420 RESID 99 (Y): CA 54.220 54.220 54.903 -0.683 RESID 99 (Y): CB 38.890 38.890 37.957 0.933 RESID 99 (Y): H 8.300 8.300 8.423 -0.123 RESID 100 (P): C 178.330 178.330 177.432 0.898 RESID 100 (P): CA 64.750 64.750 64.876 -0.126 RESID 100 (P): CB 32.130 32.130 32.046 0.084 RESID 101 (M): N 114.520 114.520 116.303 -1.783 RESID 101 (M): C 178.240 178.240 175.913 2.327 RESID 101 (M): CA 53.500 53.500 54.424 -0.924 RESID 101 (M): CB 30.160 30.160 32.092 -1.931 RESID 101 (M): H 9.390 9.390 8.136 1.254 RESID 102 (G): N 117.500 117.500 108.223 9.277 RESID 102 (G): C 175.690 175.690 174.602 1.088 RESID 102 (G): CA 46.760 46.760 45.283 1.476 RESID 102 (G): H 8.640 8.640 7.481 1.159 RESID 103 (G): N 111.030 111.030 111.378 -0.348 RESID 103 (G): C 174.070 174.070 174.350 -0.280 RESID 103 (G): CA 46.140 46.140 44.862 1.278 RESID 103 (G): H 9.390 9.390 8.558 0.832 RESID 104 (T): N 109.290 109.290 113.747 -4.457 RESID 104 (T): C 174.290 174.290 174.527 -0.237 RESID 104 (T): CA 60.900 60.900 59.772 1.128 RESID 104 (T): CB 72.070 72.070 70.097 1.973 RESID 104 (T): H 7.290 7.290 7.883 -0.593 RESID 105 (N): C 175.050 175.050 174.292 0.758 RESID 105 (N): CA 52.880 52.880 52.674 0.206 RESID 105 (N): CB 38.260 38.260 38.561 -0.301 RESID 106 (S): N 113.000 113.000 116.419 -3.419 RESID 106 (S): C 176.000 176.000 174.628 1.372 RESID 106 (S): CA 58.700 58.700 57.926 0.774 RESID 106 (S): CB 64.540 64.540 64.004 0.536 RESID 106 (S): H 7.450 7.450 7.281 0.169 RESID 107 (A): N 132.220 132.220 125.841 6.379 RESID 107 (A): C 176.610 176.610 176.741 -0.131 RESID 107 (A): CA 54.380 54.380 53.600 0.780 RESID 107 (A): CB 18.690 18.690 19.038 -0.348 RESID 107 (A): H 8.870 8.870 8.440 0.430 RESID 108 (F): N 116.050 116.050 111.990 4.060 RESID 108 (F): C 174.270 174.270 173.800 0.470 RESID 108 (F): CA 56.140 56.140 54.408 1.732 RESID 108 (F): CB 40.520 40.520 41.864 -1.344 RESID 108 (F): H 7.550 7.550 6.733 0.817 RESID 109 (Q): N 128.260 128.260 118.866 9.394 RESID 109 (Q): C 172.300 172.300 173.360 -1.060 RESID 109 (Q): CA 52.310 52.310 52.937 -0.627 RESID 109 (Q): CB 29.050 29.050 29.631 -0.581 RESID 109 (Q): H 9.060 9.060 9.149 -0.089 RESID 110 (P): C 175.020 175.020 175.854 -0.834 RESID 110 (P): CA 61.550 61.550 62.144 -0.594 RESID 110 (P): CB 33.280 33.280 31.962 1.318 RESID 111 (Y): N 115.730 115.730 113.993 1.737 RESID 111 (Y): C 173.850 173.850 173.399 0.451 RESID 111 (Y): CA 56.470 56.470 56.369 0.101 RESID 111 (Y): CB 38.650 38.650 39.519 -0.869 RESID 111 (Y): H 8.500 8.500 7.406 1.094 RESID 112 (G): N 103.570 103.570 107.893 -4.323 RESID 112 (G): C 172.020 172.020 172.773 -0.753 RESID 112 (G): CA 43.950 43.950 43.523 0.427 RESID 112 (G): H 8.110 8.110 8.644 -0.534 RESID 113 (G): N 108.510 108.510 110.687 -2.177 RESID 113 (G): C 171.540 171.540 171.583 -0.043 RESID 113 (G): CA 46.120 46.120 43.436 2.684 RESID 113 (G): H 9.080 9.080 9.253 -0.173 RESID 114 (L): N 120.270 120.270 121.976 -1.706 RESID 114 (L): C 175.810 175.810 174.739 1.071 RESID 114 (L): CA 53.920 53.920 54.568 -0.648 RESID 114 (L): CB 47.940 47.940 46.427 1.513 RESID 114 (L): H 8.620 8.620 8.567 0.053 RESID 115 (G): N 110.620 110.620 112.010 -1.390 RESID 115 (G): C 171.560 171.560 173.446 -1.886 RESID 115 (G): CA 46.940 46.940 43.701 3.239 RESID 115 (G): H 9.000 9.000 8.808 0.192 RESID 116 (V): N 113.600 113.600 115.909 -2.309 RESID 116 (V): C 174.120 174.120 174.560 -0.440 RESID 116 (V): CA 58.970 58.970 60.058 -1.088 RESID 116 (V): CB 36.600 36.600 33.000 3.600 RESID 116 (V): H 8.680 8.680 7.663 1.017 RESID 117 (N): N 120.020 120.020 124.697 -4.677 RESID 117 (N): CA 52.190 52.190 52.386 -0.196 RESID 117 (N): CB 42.450 42.450 40.027 2.423 RESID 117 (N): H 8.840 8.840 8.208 0.632 RESID 119 (T): C 174.350 174.350 175.020 -0.670 RESID 119 (T): CA 63.140 63.140 61.737 1.403 RESID 119 (T): CB 70.170 70.170 69.817 0.353 RESID 120 (T): N 114.120 114.120 112.520 1.600 RESID 120 (T): C 174.220 174.220 174.089 0.131 RESID 120 (T): CA 61.900 61.900 62.555 -0.655 RESID 120 (T): CB 70.140 70.140 69.873 0.267 RESID 120 (T): H 7.570 7.570 8.626 -1.056 RESID 121 (F): N 121.230 121.230 119.083 2.147 RESID 121 (F): C 174.910 174.910 175.348 -0.438 RESID 121 (F): CA 58.720 58.720 58.388 0.332 RESID 121 (F): CB 40.470 40.470 38.887 1.583 RESID 121 (F): H 7.830 7.830 8.078 -0.248 RESID 122 (F): C 175.070 175.070 174.224 0.846 RESID 122 (F): CA 57.890 57.890 58.507 -0.617 RESID 122 (F): CB 39.870 39.870 38.997 0.873 RESID 123 (D): N 122.170 122.170 119.369 2.801 RESID 123 (D): C 176.150 176.150 175.812 0.338 RESID 123 (D): CA 54.530 54.530 53.802 0.728 RESID 123 (D): CB 41.830 41.830 43.482 -1.652 RESID 123 (D): H 7.950 7.950 8.353 -0.403 RESID 124 (E): N 122.690 122.690 121.580 1.110 RESID 124 (E): C 176.630 176.630 177.708 -1.078 RESID 124 (E): CA 57.620 57.620 58.249 -0.629 RESID 124 (E): CB 30.450 30.450 30.044 0.406 RESID 124 (E): H 8.340 8.340 8.763 -0.423 RESID 125 (D): N 121.280 121.280 118.793 2.487 RESID 125 (D): C 176.940 176.940 178.237 -1.297 RESID 125 (D): CA 55.180 55.180 57.344 -2.164 RESID 125 (D): CB 41.220 41.220 40.306 0.914 RESID 125 (D): H 8.310 8.310 8.689 -0.379 RESID 126 (L): N 122.830 122.830 115.489 7.341 RESID 126 (L): C 178.020 178.020 177.881 0.139 RESID 126 (L): CA 56.450 56.450 56.773 -0.323 RESID 126 (L): CB 42.150 42.150 41.441 0.709 RESID 126 (L): H 8.010 8.010 7.558 0.452 RESID 127 (A): N 122.660 122.660 120.434 2.226 RESID 127 (A): C 178.600 178.600 178.579 0.021 RESID 127 (A): CA 53.780 53.780 53.449 0.331 RESID 127 (A): CB 19.000 19.000 19.303 -0.303 RESID 127 (A): H 8.100 8.100 7.862 0.238 RESID 128 (S): N 113.740 113.740 116.041 -2.301 RESID 128 (S): C 175.010 175.010 174.037 0.973 RESID 128 (S): CA 59.580 59.580 58.862 0.718 RESID 128 (S): CB 63.800 63.800 62.250 1.550 RESID 128 (S): H 7.920 7.920 8.010 -0.090 RESID 129 (N): N 120.300 120.300 123.178 -2.878 RESID 129 (N): C 175.590 175.590 174.126 1.464 RESID 129 (N): CA 54.180 54.180 53.926 0.254 RESID 129 (N): CB 38.900 38.900 40.592 -1.692 RESID 129 (N): H 8.120 8.120 8.265 -0.145 RESID 130 (R): N 120.630 120.630 124.246 -3.616 RESID 130 (R): C 176.720 176.720 176.251 0.469 RESID 130 (R): CA 57.240 57.240 56.181 1.059 RESID 130 (R): CB 30.500 30.500 29.749 0.751 RESID 130 (R): H 8.050 8.050 8.528 -0.478 RESID 131 (K): N 121.150 121.150 122.624 -1.474 RESID 131 (K): C 176.750 176.750 176.213 0.537 RESID 131 (K): CA 57.050 57.050 56.778 0.272 RESID 131 (K): CB 32.870 32.870 33.107 -0.237 RESID 131 (K): H 8.020 8.020 8.242 -0.222 RESID 132 (A): N 124.110 124.110 123.897 0.213 RESID 132 (A): C 177.680 177.680 175.971 1.709 RESID 132 (A): CA 53.070 53.070 51.837 1.233 RESID 132 (A): CB 19.250 19.250 19.464 -0.214 RESID 132 (A): H 8.010 8.010 8.278 -0.268 RESID 133 (Q): N 118.830 118.830 119.667 -0.837 RESID 133 (Q): C 176.380 176.380 175.405 0.975 RESID 133 (Q): CA 56.400 56.400 55.833 0.567 RESID 133 (Q): CB 29.670 29.670 28.139 1.531 RESID 133 (Q): H 8.070 8.070 8.453 -0.383 RESID 134 (G): N 109.400 109.400 109.491 -0.091 RESID 134 (G): C 174.060 174.060 173.560 0.500 RESID 134 (G): CA 45.690 45.690 44.527 1.163 RESID 134 (G): H 8.150 8.150 8.310 -0.160 RESID 135 (F): N 120.480 120.480 126.098 -5.618 RESID 135 (F): C 176.000 176.000 175.412 0.588 RESID 135 (F): CA 58.370 58.370 57.936 0.434 RESID 135 (F): CB 39.710 39.710 38.353 1.357 RESID 135 (F): H 8.060 8.060 7.937 0.123 RESID 136 (S): N 116.740 116.740 118.936 -2.196 RESID 136 (S): C 174.620 174.620 173.241 1.379 RESID 136 (S): CA 58.870 58.870 59.120 -0.250 RESID 136 (S): CB 64.200 64.200 63.376 0.824 RESID 136 (S): H 8.160 8.160 8.375 -0.215 RESID 137 (S): N 117.650 117.650 120.168 -2.518 RESID 137 (S): C 174.410 174.410 173.752 0.658 RESID 137 (S): CA 58.880 58.880 57.905 0.975 RESID 137 (S): CB 64.140 64.140 64.746 -0.606 RESID 137 (S): H 8.140 8.140 8.502 -0.362 RESID 138 (M): N 121.980 121.980 123.454 -1.474 RESID 138 (M): C 175.680 175.680 176.275 -0.595 RESID 138 (M): CA 56.180 56.180 56.024 0.156 RESID 138 (M): CB 33.240 33.240 32.998 0.242 RESID 138 (M): H 8.110 8.110 8.401 -0.291 RESID 139 (K): N 122.110 122.110 121.587 0.523 RESID 139 (K): C 176.220 176.220 176.842 -0.622 RESID 139 (K): CA 56.370 56.370 56.427 -0.057 RESID 139 (K): CB 33.220 33.220 32.351 0.869 RESID 139 (K): H 8.140 8.140 7.923 0.217 RESID 140 (L): N 123.860 123.860 123.480 0.380 RESID 140 (L): C 177.100 177.100 176.746 0.354 RESID 140 (L): CA 55.710 55.710 56.024 -0.314 RESID 140 (L): CB 42.460 42.460 42.727 -0.267 RESID 140 (L): H 8.140 8.140 8.513 -0.373 RESID 141 (Q): N 120.350 120.350 118.291 2.059 RESID 141 (Q): C 175.170 175.170 174.607 0.563 RESID 141 (Q): CA 56.200 56.200 55.388 0.812 RESID 141 (Q): CB 29.950 29.950 30.513 -0.563 RESID 141 (Q): H 8.210 8.210 7.812 0.398 RESID 142 (D): N 120.950 120.950 122.195 -1.245 RESID 142 (D): C 175.840 175.840 175.436 0.404 RESID 142 (D): CA 54.700 54.700 53.979 0.721 RESID 142 (D): CB 41.760 41.760 39.428 2.332 RESID 142 (D): H 8.120 8.120 8.609 -0.489 RESID 143 (S): N 114.880 114.880 115.689 -0.809 RESID 143 (S): C 173.290 173.290 173.160 0.130 RESID 143 (S): CA 58.450 58.450 58.559 -0.109 RESID 143 (S): CB 64.760 64.760 63.744 1.016 RESID 143 (S): H 7.960 7.960 8.425 -0.465 RESID 144 (W): N 123.110 123.110 121.957 1.153 RESID 144 (W): C 175.880 175.880 176.648 -0.768 RESID 144 (W): CA 56.420 56.420 57.621 -1.201 RESID 144 (W): CB 31.160 31.160 30.858 0.302 RESID 144 (W): H 8.080 8.080 7.897 0.183 RESID 145 (G): N 110.410 110.410 113.318 -2.908 RESID 145 (G): C 172.870 172.870 173.846 -0.976 RESID 145 (G): CA 45.130 45.130 44.658 0.472 RESID 145 (G): H 8.660 8.660 8.120 0.540 RESID 148 (G): C 171.800 171.800 172.803 -1.003 RESID 148 (G): CA 44.140 44.140 43.523 0.617 RESID 149 (E): N 123.070 123.070 119.484 3.586 RESID 149 (E): C 174.210 174.210 174.150 0.060 RESID 149 (E): CA 55.120 55.120 55.654 -0.534 RESID 149 (E): CB 37.410 37.410 34.030 3.380 RESID 149 (E): H 8.550 8.550 8.649 -0.099 RESID 150 (L): N 126.130 126.130 121.564 4.566 RESID 150 (L): C 174.410 174.410 174.844 -0.434 RESID 150 (L): CA 54.260 54.260 52.307 1.952 RESID 150 (L): CB 47.510 47.510 44.779 2.731 RESID 150 (L): H 8.550 8.550 8.169 0.381 RESID 151 (G): N 109.500 109.500 106.004 3.496 RESID 151 (G): C 170.610 170.610 171.279 -0.669 RESID 151 (G): CA 45.980 45.980 43.747 2.233 RESID 151 (G): H 8.090 8.090 7.399 0.691 RESID 152 (F): N 110.960 110.960 119.085 -8.125 RESID 152 (F): C 171.510 171.510 173.931 -2.421 RESID 152 (F): CA 58.170 58.170 56.120 2.050 RESID 152 (F): CB 41.690 41.690 42.497 -0.807 RESID 152 (F): H 8.380 8.380 7.953 0.427 RESID 153 (D): N 118.880 118.880 127.551 -8.671 RESID 153 (D): C 176.520 176.520 174.675 1.845 RESID 153 (D): CA 52.940 52.940 53.681 -0.741 RESID 153 (D): CB 44.540 44.540 43.395 1.145 RESID 153 (D): H 7.970 7.970 8.540 -0.570 RESID 154 (Y): N 123.630 123.630 127.589 -3.959 RESID 154 (Y): C 175.610 175.610 174.171 1.439 RESID 154 (Y): CA 57.310 57.310 56.810 0.500 RESID 154 (Y): CB 42.040 42.040 41.717 0.323 RESID 154 (Y): H 9.730 9.730 9.378 0.352 RESID 155 (M): N 126.190 126.190 126.496 -0.306 RESID 155 (M): C 174.970 174.970 174.802 0.168 RESID 155 (M): CA 54.720 54.720 56.145 -1.425 RESID 155 (M): CB 28.300 28.300 32.822 -4.522 RESID 155 (M): H 8.600 8.600 7.956 0.644 RESID 156 (L): N 125.290 125.290 124.484 0.806 RESID 156 (L): C 177.680 177.680 177.747 -0.067 RESID 156 (L): CA 56.040 56.040 54.607 1.433 RESID 156 (L): CB 43.040 43.040 43.389 -0.349 RESID 156 (L): H 9.190 9.190 8.257 0.933 RESID 157 (N): N 114.690 114.690 116.937 -2.247 RESID 157 (N): C 173.640 173.640 177.050 -3.410 RESID 157 (N): CA 52.650 52.650 56.254 -3.604 RESID 157 (N): CB 37.270 37.270 37.067 0.203 RESID 157 (N): H 8.060 8.060 8.456 -0.396 RESID 158 (E): N 114.530 114.530 120.542 -6.012 RESID 158 (E): C 176.090 176.090 176.993 -0.903 RESID 158 (E): CA 60.010 60.010 58.340 1.670 RESID 158 (E): CB 29.730 29.730 29.865 -0.135 RESID 158 (E): H 8.560 8.560 8.493 0.067 RESID 159 (H): N 110.480 110.480 119.549 -9.069 RESID 159 (H): C 173.130 173.130 174.575 -1.445 RESID 159 (H): CA 56.770 56.770 55.146 1.624 RESID 159 (H): CB 32.630 32.630 29.419 3.211 RESID 159 (H): H 8.190 8.190 7.624 0.566 RESID 160 (A): N 122.890 122.890 120.938 1.952 RESID 160 (A): C 176.200 176.200 175.326 0.874 RESID 160 (A): CA 51.730 51.730 53.172 -1.442 RESID 160 (A): CB 21.560 21.560 18.769 2.791 RESID 160 (A): H 8.400 8.400 7.515 0.885 RESID 161 (L): N 116.540 116.540 119.263 -2.723 RESID 161 (L): C 174.930 174.930 176.335 -1.405 RESID 161 (L): CA 54.280 54.280 53.645 0.634 RESID 161 (L): CB 45.640 45.640 42.939 2.701 RESID 161 (L): H 8.590 8.590 8.127 0.463 RESID 162 (F): N 121.780 121.780 126.272 -4.492 RESID 162 (F): C 171.960 171.960 174.567 -2.607 RESID 162 (F): CA 56.420 56.420 56.822 -0.402 RESID 162 (F): CB 43.340 43.340 41.075 2.265 RESID 162 (F): H 9.180 9.180 8.937 0.243 RESID 163 (N): N 127.850 127.850 123.750 4.100 RESID 163 (N): C 171.320 171.320 174.136 -2.816 RESID 163 (N): CA 52.340 52.340 51.618 0.722 RESID 163 (N): CB 46.410 46.410 43.020 3.390 RESID 163 (N): H 7.700 7.700 8.019 -0.319 RESID 164 (M): N 119.950 119.950 118.615 1.335 RESID 164 (M): C 172.830 172.830 174.881 -2.051 RESID 164 (M): CA 55.180 55.180 54.274 0.906 RESID 164 (M): CB 37.770 37.770 38.222 -0.452 RESID 164 (M): H 7.070 7.070 8.092 -1.022 RESID 165 (A): N 120.600 120.600 122.922 -2.322 RESID 165 (A): C 174.240 174.240 175.045 -0.805 RESID 165 (A): CA 51.630 51.630 51.101 0.529 RESID 165 (A): CB 22.330 22.330 22.147 0.183 RESID 165 (A): H 8.290 8.290 8.435 -0.145 RESID 166 (V): N 117.900 117.900 120.343 -2.443 RESID 166 (V): C 172.950 172.950 174.277 -1.327 RESID 166 (V): CA 59.710 59.710 60.536 -0.826 RESID 166 (V): CB 35.290 35.290 36.321 -1.030 RESID 166 (V): H 8.720 8.720 8.743 -0.023 RESID 171 (I): C 175.750 175.750 175.095 0.655 RESID 171 (I): CA 61.720 61.720 61.132 0.588 RESID 171 (I): CB 39.300 39.300 40.104 -0.804 RESID 172 (D): N 124.070 124.070 123.147 0.923 RESID 172 (D): C 176.590 176.590 175.589 1.001 RESID 172 (D): CA 54.460 54.460 55.684 -1.224 RESID 172 (D): CB 41.410 41.410 41.070 0.340 RESID 172 (D): H 8.460 8.460 7.941 0.519 RESID 173 (T): N 115.570 115.570 116.075 -0.505 RESID 173 (T): C 175.030 175.030 174.091 0.939 RESID 173 (T): CA 62.680 62.680 61.385 1.295 RESID 173 (T): CB 69.840 69.840 70.288 -0.448 RESID 173 (T): H 8.080 8.080 7.760 0.320 RESID 174 (K): N 122.680 122.680 120.900 1.780 RESID 174 (K): C 176.340 176.340 176.761 -0.421 RESID 174 (K): CA 56.820 56.820 56.561 0.259 RESID 174 (K): CB 32.790 32.790 32.852 -0.062 RESID 174 (K): H 8.180 8.180 8.519 -0.339 RESID 175 (A): N 124.050 124.050 122.953 1.097 RESID 175 (A): C 177.550 177.550 176.526 1.024 RESID 175 (A): CA 52.840 52.840 52.062 0.778 RESID 175 (A): CB 19.580 19.580 19.668 -0.088 RESID 175 (A): H 8.050 8.050 7.738 0.312 RESID 176 (S): N 114.920 114.920 113.874 1.046 RESID 176 (S): C 174.240 174.240 173.845 0.395 RESID 176 (S): CA 58.390 58.390 57.734 0.656 RESID 176 (S): CB 64.370 64.370 65.399 -1.029 RESID 176 (S): H 8.070 8.070 8.200 -0.130 RESID 177 (I): N 121.650 121.650 121.698 -0.048 RESID 177 (I): C 174.990 174.990 175.059 -0.069 RESID 177 (I): CA 61.570 61.570 60.872 0.698 RESID 177 (I): CB 39.100 39.100 39.459 -0.359 RESID 177 (I): H 7.960 7.960 8.273 -0.313 RESID 178 (N): N 127.040 127.040 121.932 5.108 RESID 178 (N): C 179.160 179.160 175.181 3.979 RESID 178 (N): CA 55.100 55.100 53.324 1.776 RESID 178 (N): CB 41.300 41.300 38.838 2.462 RESID 178 (N): H 7.850 7.850 8.499 -0.649 RESID 180 (P): C 177.520 177.520 176.625 0.895 RESID 180 (P): CA 63.980 63.980 63.502 0.478 RESID 180 (P): CB 32.190 32.190 31.892 0.298 RESID 181 (S): N 115.600 115.600 118.902 -3.302 RESID 181 (S): C 174.710 174.710 173.060 1.650 RESID 181 (S): CA 58.900 58.900 58.545 0.355 RESID 181 (S): CB 64.070 64.070 63.115 0.955 RESID 181 (S): H 8.260 8.260 8.459 -0.199 RESID 182 (A): N 125.880 125.880 126.477 -0.597 RESID 182 (A): C 177.560 177.560 176.423 1.137 RESID 182 (A): CA 53.090 53.090 52.069 1.021 RESID 182 (A): CB 19.310 19.310 19.704 -0.394 RESID 182 (A): H 8.130 8.130 8.321 -0.191 RESID 183 (L): N 119.980 119.980 124.983 -5.003 RESID 183 (L): C 177.850 177.850 178.774 -0.924 RESID 183 (L): CA 55.650 55.650 54.707 0.943 RESID 183 (L): CB 42.530 42.530 42.312 0.217 RESID 183 (L): H 7.940 7.940 8.580 -0.640 RESID 184 (G): N 109.250 109.250 107.979 1.271 RESID 184 (G): C 174.250 174.250 174.402 -0.152 RESID 184 (G): CA 45.830 45.830 44.962 0.868 RESID 184 (G): H 8.150 8.150 8.321 -0.171 RESID 185 (V): N 118.830 118.830 122.988 -4.158 RESID 185 (V): C 175.890 175.890 175.943 -0.053 RESID 185 (V): CA 62.740 62.740 61.604 1.136 RESID 185 (V): CB 32.770 32.770 32.400 0.370 RESID 185 (V): H 7.760 7.760 7.930 -0.170 RESID 186 (N): N 121.850 121.850 123.802 -1.952 RESID 186 (N): C 174.970 174.970 174.543 0.427 RESID 186 (N): CA 53.590 53.590 53.352 0.238 RESID 186 (N): CB 39.160 39.160 39.228 -0.069 RESID 186 (N): H 8.380 8.380 8.560 -0.180 RESID 187 (K): N 122.120 122.120 119.905 2.215 RESID 187 (K): C 176.490 176.490 175.543 0.947 RESID 187 (K): CA 56.750 56.750 55.217 1.533 RESID 187 (K): CB 33.250 33.250 34.758 -1.508 RESID 187 (K): H 8.140 8.140 7.551 0.589 RESID 188 (T): N 115.250 115.250 112.010 3.240 RESID 188 (T): C 174.250 174.250 173.812 0.438 RESID 188 (T): CA 62.360 62.360 62.036 0.324 RESID 188 (T): CB 70.280 70.280 69.334 0.946 RESID 188 (T): H 8.100 8.100 8.471 -0.371 RESID 189 (K): N 123.780 123.780 122.355 1.425 RESID 189 (K): C 176.090 176.090 175.483 0.607 RESID 189 (K): CA 56.590 56.590 55.829 0.761 RESID 189 (K): CB 33.350 33.350 35.354 -2.004 RESID 189 (K): H 8.110 8.110 7.875 0.235 RESID 190 (V): N 120.920 120.920 122.906 -1.986 RESID 190 (V): C 175.590 175.590 175.917 -0.327 RESID 190 (V): CA 62.400 62.400 62.548 -0.148 RESID 190 (V): CB 32.990 32.990 30.254 2.736 RESID 190 (V): H 8.040 8.040 8.696 -0.656 RESID 191 (D): N 123.790 123.790 126.751 -2.961 RESID 191 (D): C 175.750 175.750 176.833 -1.083 RESID 191 (D): CA 54.650 54.650 56.050 -1.399 RESID 191 (D): CB 41.450 41.450 42.215 -0.765 RESID 191 (D): H 8.240 8.240 8.511 -0.271 RESID 192 (V): N 118.850 118.850 115.156 3.694 RESID 192 (V): C 175.380 175.380 174.889 0.491 RESID 192 (V): CA 62.110 62.110 61.629 0.481 RESID 192 (V): CB 33.290 33.290 32.670 0.620 RESID 192 (V): H 7.860 7.860 7.698 0.162 RESID 193 (D): N 124.190 124.190 120.418 3.772 RESID 193 (D): C 175.630 175.630 175.332 0.298 RESID 193 (D): CA 54.540 54.540 54.581 -0.041 RESID 193 (D): CB 41.410 41.410 41.623 -0.213 RESID 193 (D): H 8.310 8.310 8.183 0.127 RESID 194 (V): N 119.580 119.580 117.641 1.939 RESID 194 (V): C 174.950 174.950 174.722 0.228 RESID 194 (V): CA 61.770 61.770 63.695 -1.925 RESID 194 (V): CB 33.680 33.680 33.111 0.569 RESID 194 (V): H 7.890 7.890 7.479 0.411 RESID 195 (D): N 125.660 125.660 123.383 2.277 RESID 195 (D): C 174.290 174.290 174.939 -0.649 RESID 195 (D): CA 51.940 51.940 52.335 -0.395 RESID 195 (D): CB 40.950 40.950 41.417 -0.467 RESID 195 (D): H 8.410 8.410 8.159 0.251 RESID 198 (V): C 173.940 173.940 174.260 -0.320 RESID 198 (V): CA 61.270 61.270 59.494 1.776 RESID 198 (V): CB 35.910 35.910 34.127 1.783 RESID 199 (Y): N 123.780 123.780 125.032 -1.252 RESID 199 (Y): C 174.150 174.150 173.873 0.277 RESID 199 (Y): CA 56.220 56.220 57.132 -0.912 RESID 199 (Y): CB 41.660 41.660 42.694 -1.034 RESID 199 (Y): H 8.540 8.540 8.111 0.429 RESID 200 (M): N 123.920 123.920 126.288 -2.368 RESID 200 (M): C 173.810 173.810 174.255 -0.445 RESID 200 (M): CA 54.710 54.710 54.499 0.211 RESID 200 (M): CB 37.110 37.110 35.047 2.063 RESID 200 (M): H 9.130 9.130 8.312 0.818 RESID 201 (I): N 123.670 123.670 120.296 3.374 RESID 201 (I): C 174.030 174.030 174.284 -0.254 RESID 201 (I): CA 59.820 59.820 59.088 0.732 RESID 201 (I): CB 41.720 41.720 40.761 0.959 RESID 201 (I): H 8.030 8.030 8.017 0.013 RESID 202 (G): N 112.910 112.910 112.636 0.274 RESID 202 (G): C 170.280 170.280 172.069 -1.789 RESID 202 (G): CA 46.800 46.800 45.251 1.549 RESID 202 (G): H 8.580 8.580 7.653 0.927 RESID 203 (F): N 116.240 116.240 115.785 0.455 RESID 203 (F): C 173.940 173.940 173.953 -0.013 RESID 203 (F): CA 55.890 55.890 54.632 1.258 RESID 203 (F): CB 45.060 45.060 41.947 3.113 RESID 203 (F): H 8.620 8.620 8.485 0.135 RESID 204 (G): N 105.610 105.610 105.309 0.301 RESID 204 (G): C 171.190 171.190 171.812 -0.622 RESID 204 (G): CA 46.720 46.720 44.624 2.096 RESID 204 (G): H 8.960 8.960 8.321 0.639 RESID 205 (Y): N 121.160 121.160 118.516 2.644 RESID 205 (Y): C 173.030 173.030 173.590 -0.560 RESID 205 (Y): CA 57.190 57.190 57.421 -0.231 RESID 205 (Y): CB 44.400 44.400 43.437 0.963 RESID 205 (Y): H 9.380 9.380 8.862 0.518 RESID 206 (K): N 126.970 126.970 126.088 0.882 RESID 206 (K): C 174.210 174.210 175.428 -1.218 RESID 206 (K): CA 54.770 54.770 56.023 -1.253 RESID 206 (K): CB 34.440 34.440 33.012 1.428 RESID 206 (K): H 8.380 8.380 8.258 0.122 RESID 207 (F): N 126.330 126.330 126.608 -0.278 RESID 207 (F): C 175.020 175.020 173.618 1.402 RESID 207 (F): CA 58.170 58.170 57.319 0.851 RESID 207 (F): CB 40.920 40.920 41.862 -0.942 RESID 207 (F): H 9.290 9.290 8.367 0.923 RESID 208 (L): N 122.740 122.740 123.872 -1.132 RESID 208 (L): C 176.510 176.510 176.073 0.437 RESID 208 (L): CA 54.910 54.910 53.468 1.442 RESID 208 (L): CB 43.830 43.830 45.379 -1.549 RESID 208 (L): H 8.310 8.310 7.608 0.702 N HA C CA CB H RESID 3 (K): 2.201 ----- -1.702 -0.425 1.512 -0.024 RESID 4 (A): -3.223 ----- -0.004 0.694 -0.186 0.202 RESID 5 (G): 1.129 ----- -0.401 0.430 ----- 0.699 RESID 6 (D): 1.034 ----- -0.066 0.961 -0.456 0.148 RESID 7 (F): -3.222 ----- 0.409 -1.227 1.481 0.003 RESID 8 (I): 0.669 ----- -0.269 1.433 1.287 1.117 RESID 9 (I): 5.257 ----- -1.098 0.096 0.172 -0.379 RESID 10 (R): 2.737 ----- 1.109 -1.634 -3.109 0.401 RESID 11 (G): -5.048 ----- 0.661 -0.091 ----- 0.141 RESID 12 (G): 1.430 ----- 0.250 1.778 ----- 0.412 RESID 13 (F): 2.236 ----- -0.701 0.636 -2.137 0.521 RESID 14 (A): 1.947 ----- -0.637 -1.454 0.610 0.449 RESID 15 (T): -1.016 ----- ----- -1.436 1.227 0.347 RESID 18 (P): ----- ----- 0.713 -0.020 0.583 ----- RESID 19 (D): -1.394 ----- 0.904 0.989 -2.300 0.343 RESID 20 (D): -0.156 ----- -0.089 -0.170 -0.378 -0.189 RESID 21 (S): 1.816 ----- 1.367 1.481 -0.044 0.413 RESID 22 (S): 0.464 ----- 0.768 1.360 -1.002 -0.128 RESID 23 (S): -3.340 ----- 0.009 -0.101 0.863 -0.646 RESID 24 (D): -2.812 ----- 0.652 0.150 -0.333 -0.108 RESID 25 (I): -0.839 ----- 0.323 0.617 -0.123 -0.002 RESID 26 (K): 0.902 ----- 0.827 0.682 0.079 0.047 RESID 27 (L): 1.285 ----- 1.333 0.373 0.132 -0.240 RESID 28 (D): 1.258 ----- 0.392 1.732 0.059 -0.496 RESID 29 (G): 1.593 ----- 0.651 1.509 ----- 0.333 RESID 30 (A): -2.874 ----- 1.598 1.496 -0.090 -0.224 RESID 31 (K): -1.582 ----- 1.602 0.452 0.479 -0.499 RESID 32 (Q): -1.527 ----- -0.437 -0.585 0.892 -0.513 RESID 33 (R): -3.529 ----- 0.108 0.710 0.295 -0.606 RESID 34 (G): 3.788 ----- 0.550 1.383 ----- 0.116 RESID 35 (T): -1.684 ----- -0.160 0.676 1.020 -0.281 RESID 36 (K): -3.764 ----- -0.192 -0.650 0.437 -0.681 RESID 37 (A): 4.754 ----- 0.901 0.605 0.148 -0.073 RESID 38 (T): -0.616 ----- -0.072 0.241 -0.601 0.263 RESID 39 (V): 3.208 ----- 0.575 -0.144 0.908 -0.213 RESID 40 (D): 0.776 ----- 0.257 0.397 0.325 0.199 RESID 41 (S): -4.659 ----- -0.171 -0.809 0.489 -0.719 RESID 42 (D): 6.100 ----- 0.926 1.689 0.296 0.160 RESID 43 (T): 6.109 ----- -0.932 2.219 0.691 0.588 RESID 44 (Q): 6.246 ----- -1.317 -0.204 -0.576 0.675 RESID 45 (L): -1.853 ----- -0.883 -1.233 0.022 -0.696 RESID 46 (G): 0.309 ----- -1.577 0.195 ----- -0.184 RESID 47 (L): -4.720 ----- -0.354 -0.555 2.566 0.186 RESID 48 (T): -2.282 ----- -0.398 -0.877 0.346 -0.450 RESID 49 (F): 0.202 ----- 0.355 -0.467 1.736 0.737 RESID 50 (T): 1.143 ----- 0.412 0.614 3.596 0.733 RESID 51 (Y): -0.986 ----- -0.011 -0.810 1.327 -0.163 RESID 52 (M): 1.157 ----- 0.117 -4.154 -4.468 -0.346 RESID 53 (F): -3.483 ----- -0.267 -0.067 -1.556 -0.387 RESID 54 (A): -0.719 ----- -0.707 -2.124 3.969 0.196 RESID 55 (D): -3.035 ----- -1.167 3.934 0.012 -0.022 RESID 56 (K): -10.650 ----- -0.658 -1.435 -0.768 -0.295 RESID 57 (W): -6.445 ----- -1.538 -2.998 2.792 -1.772 RESID 58 (G): -2.682 ----- 0.735 -0.440 ----- 1.251 RESID 59 (V): -7.795 ----- -1.659 -0.840 2.383 1.207 RESID 60 (E): 1.704 ----- 0.238 -0.652 1.357 1.090 RESID 61 (L): 4.439 ----- 0.105 0.079 0.969 1.336 RESID 62 (V): 7.452 ----- -0.009 1.295 1.366 0.865 RESID 63 (A): 0.517 ----- -1.293 -0.475 0.021 0.827 RESID 64 (A): -3.225 ----- 0.361 0.310 -0.298 -0.023 RESID 65 (T): -0.166 ----- -1.448 -0.846 2.376 0.263 RESID 66 (P): ----- ----- 0.598 0.588 0.274 ----- RESID 67 (F): -0.040 ----- 0.590 1.006 -0.764 0.296 RESID 68 (N): -4.676 ----- 1.116 -0.269 -0.178 0.109 RESID 69 (H): 0.073 ----- -0.072 0.651 -2.263 -0.016 RESID 70 (Q): 0.966 ----- 0.079 1.293 -2.057 -0.271 RESID 71 (V): 0.698 ----- -0.611 -0.912 0.914 -0.431 RESID 72 (D): 6.829 ----- 0.441 -0.990 0.219 0.442 RESID 73 (V): 5.824 ----- 1.706 -0.056 -0.819 -0.373 RESID 74 (K): 2.039 ----- 2.080 0.662 -0.359 0.690 RESID 75 (G): -2.134 ----- -0.427 0.800 ----- -0.261 RESID 76 (L): 0.804 ----- 0.283 1.405 -0.943 -0.343 RESID 77 (G): 1.542 ----- -0.997 0.803 ----- -0.470 RESID 78 (P): ----- ----- 1.353 1.090 1.208 ----- RESID 79 (G): -2.331 ----- 1.095 0.318 ----- -0.214 RESID 80 (L): 1.385 ----- 2.214 2.246 -1.984 0.132 RESID 81 (D): -0.911 ----- 1.200 0.904 0.553 -0.281 RESID 82 (G): -2.961 ----- 0.649 0.457 ----- -0.242 RESID 83 (K): -1.178 ----- -0.313 1.059 -0.522 -0.136 RESID 84 (L): 0.720 ----- 0.478 0.719 0.395 -0.156 RESID 85 (A): 1.392 ----- 0.792 0.645 1.279 0.154 RESID 86 (D): -2.248 ----- 0.477 1.324 -0.886 -0.100 RESID 87 (I): 1.834 ----- -0.239 -0.420 1.030 -0.566 RESID 88 (K): 4.400 ----- -0.492 0.512 0.363 0.193 RESID 89 (Q): 1.607 ----- -0.972 -1.249 1.230 -0.014 RESID 90 (L): 2.820 ----- -0.916 0.800 -0.046 0.356 RESID 92 (P): ----- ----- -2.988 0.546 -0.576 ----- RESID 93 (T): 3.731 ----- -2.437 1.146 2.047 -0.064 RESID 94 (L): 1.558 ----- 0.096 -0.957 2.486 -0.222 RESID 95 (L): -0.345 ----- 0.972 1.230 -0.678 1.672 RESID 96 (L): -0.898 ----- -0.364 0.033 2.981 -0.160 RESID 97 (Q): -1.899 ----- 0.034 0.288 3.715 0.948 RESID 98 (Y): 2.554 ----- -1.976 -1.092 -0.472 -0.406 RESID 99 (Y): 5.105 ----- 0.420 -0.683 0.933 -0.123 RESID 100 (P): ----- ----- 0.898 -0.126 0.084 ----- RESID 101 (M): -1.783 ----- 2.327 -0.924 -1.931 1.254 RESID 102 (G): 9.277 ----- 1.088 1.476 ----- 1.159 RESID 103 (G): -0.348 ----- -0.280 1.278 ----- 0.832 RESID 104 (T): -4.457 ----- -0.237 1.128 1.973 -0.593 RESID 105 (N): ----- ----- 0.758 0.206 -0.301 ----- RESID 106 (S): -3.419 ----- 1.372 0.774 0.536 0.169 RESID 107 (A): 6.379 ----- -0.131 0.780 -0.348 0.430 RESID 108 (F): 4.060 ----- 0.470 1.732 -1.344 0.817 RESID 109 (Q): 9.394 ----- -1.060 -0.627 -0.581 -0.089 RESID 110 (P): ----- ----- -0.834 -0.594 1.318 ----- RESID 111 (Y): 1.737 ----- 0.451 0.101 -0.869 1.094 RESID 112 (G): -4.323 ----- -0.753 0.427 ----- -0.534 RESID 113 (G): -2.177 ----- -0.043 2.684 ----- -0.173 RESID 114 (L): -1.706 ----- 1.071 -0.648 1.513 0.053 RESID 115 (G): -1.390 ----- -1.886 3.239 ----- 0.192 RESID 116 (V): -2.309 ----- -0.440 -1.088 3.600 1.017 RESID 117 (N): -4.677 ----- ----- -0.196 2.423 0.632 RESID 119 (T): ----- ----- -0.670 1.403 0.353 ----- RESID 120 (T): 1.600 ----- 0.131 -0.655 0.267 -1.056 RESID 121 (F): 2.147 ----- -0.438 0.332 1.583 -0.248 RESID 122 (F): ----- ----- 0.846 -0.617 0.873 ----- RESID 123 (D): 2.801 ----- 0.338 0.728 -1.652 -0.403 RESID 124 (E): 1.110 ----- -1.078 -0.629 0.406 -0.423 RESID 125 (D): 2.487 ----- -1.297 -2.164 0.914 -0.379 RESID 126 (L): 7.341 ----- 0.139 -0.323 0.709 0.452 RESID 127 (A): 2.226 ----- 0.021 0.331 -0.303 0.238 RESID 128 (S): -2.301 ----- 0.973 0.718 1.550 -0.090 RESID 129 (N): -2.878 ----- 1.464 0.254 -1.692 -0.145 RESID 130 (R): -3.616 ----- 0.469 1.059 0.751 -0.478 RESID 131 (K): -1.474 ----- 0.537 0.272 -0.237 -0.222 RESID 132 (A): 0.213 ----- 1.709 1.233 -0.214 -0.268 RESID 133 (Q): -0.837 ----- 0.975 0.567 1.531 -0.383 RESID 134 (G): -0.091 ----- 0.500 1.163 ----- -0.160 RESID 135 (F): -5.618 ----- 0.588 0.434 1.357 0.123 RESID 136 (S): -2.196 ----- 1.379 -0.250 0.824 -0.215 RESID 137 (S): -2.518 ----- 0.658 0.975 -0.606 -0.362 RESID 138 (M): -1.474 ----- -0.595 0.156 0.242 -0.291 RESID 139 (K): 0.523 ----- -0.622 -0.057 0.869 0.217 RESID 140 (L): 0.380 ----- 0.354 -0.314 -0.267 -0.373 RESID 141 (Q): 2.059 ----- 0.563 0.812 -0.563 0.398 RESID 142 (D): -1.245 ----- 0.404 0.721 2.332 -0.489 RESID 143 (S): -0.809 ----- 0.130 -0.109 1.016 -0.465 RESID 144 (W): 1.153 ----- -0.768 -1.201 0.302 0.183 RESID 145 (G): -2.908 ----- -0.976 0.472 ----- 0.540 RESID 148 (G): ----- ----- -1.003 0.617 ----- ----- RESID 149 (E): 3.586 ----- 0.060 -0.534 3.380 -0.099 RESID 150 (L): 4.566 ----- -0.434 1.952 2.731 0.381 RESID 151 (G): 3.496 ----- -0.669 2.233 ----- 0.691 RESID 152 (F): -8.125 ----- -2.421 2.050 -0.807 0.427 RESID 153 (D): -8.671 ----- 1.845 -0.741 1.145 -0.570 RESID 154 (Y): -3.959 ----- 1.439 0.500 0.323 0.352 RESID 155 (M): -0.306 ----- 0.168 -1.425 -4.522 0.644 RESID 156 (L): 0.806 ----- -0.067 1.433 -0.349 0.933 RESID 157 (N): -2.247 ----- -3.410 -3.604 0.203 -0.396 RESID 158 (E): -6.012 ----- -0.903 1.670 -0.135 0.067 RESID 159 (H): -9.069 ----- -1.445 1.624 3.211 0.566 RESID 160 (A): 1.952 ----- 0.874 -1.442 2.791 0.885 RESID 161 (L): -2.723 ----- -1.405 0.634 2.701 0.463 RESID 162 (F): -4.492 ----- -2.607 -0.402 2.265 0.243 RESID 163 (N): 4.100 ----- -2.816 0.722 3.390 -0.319 RESID 164 (M): 1.335 ----- -2.051 0.906 -0.452 -1.022 RESID 165 (A): -2.322 ----- -0.805 0.529 0.183 -0.145 RESID 166 (V): -2.443 ----- -1.327 -0.826 -1.030 -0.023 RESID 171 (I): ----- ----- 0.655 0.588 -0.804 ----- RESID 172 (D): 0.923 ----- 1.001 -1.224 0.340 0.519 RESID 173 (T): -0.505 ----- 0.939 1.295 -0.448 0.320 RESID 174 (K): 1.780 ----- -0.421 0.259 -0.062 -0.339 RESID 175 (A): 1.097 ----- 1.024 0.778 -0.088 0.312 RESID 176 (S): 1.046 ----- 0.395 0.656 -1.029 -0.130 RESID 177 (I): -0.048 ----- -0.069 0.698 -0.359 -0.313 RESID 178 (N): 5.108 ----- 3.979 1.776 2.462 -0.649 RESID 180 (P): ----- ----- 0.895 0.478 0.298 ----- RESID 181 (S): -3.302 ----- 1.650 0.355 0.955 -0.199 RESID 182 (A): -0.597 ----- 1.137 1.021 -0.394 -0.191 RESID 183 (L): -5.003 ----- -0.924 0.943 0.217 -0.640 RESID 184 (G): 1.271 ----- -0.152 0.868 ----- -0.171 RESID 185 (V): -4.158 ----- -0.053 1.136 0.370 -0.170 RESID 186 (N): -1.952 ----- 0.427 0.238 -0.069 -0.180 RESID 187 (K): 2.215 ----- 0.947 1.533 -1.508 0.589 RESID 188 (T): 3.240 ----- 0.438 0.324 0.946 -0.371 RESID 189 (K): 1.425 ----- 0.607 0.761 -2.004 0.235 RESID 190 (V): -1.986 ----- -0.327 -0.148 2.736 -0.656 RESID 191 (D): -2.961 ----- -1.083 -1.399 -0.765 -0.271 RESID 192 (V): 3.694 ----- 0.491 0.481 0.620 0.162 RESID 193 (D): 3.772 ----- 0.298 -0.041 -0.213 0.127 RESID 194 (V): 1.939 ----- 0.228 -1.925 0.569 0.411 RESID 195 (D): 2.277 ----- -0.649 -0.395 -0.467 0.251 RESID 198 (V): ----- ----- -0.320 1.776 1.783 ----- RESID 199 (Y): -1.252 ----- 0.277 -0.912 -1.034 0.429 RESID 200 (M): -2.368 ----- -0.445 0.211 2.063 0.818 RESID 201 (I): 3.374 ----- -0.254 0.732 0.959 0.013 RESID 202 (G): 0.274 ----- -1.789 1.549 ----- 0.927 RESID 203 (F): 0.455 ----- -0.013 1.258 3.113 0.135 RESID 204 (G): 0.301 ----- -0.622 2.096 ----- 0.639 RESID 205 (Y): 2.644 ----- -0.560 -0.231 0.963 0.518 RESID 206 (K): 0.882 ----- -1.218 -1.253 1.428 0.122 RESID 207 (F): -0.278 ----- 1.402 0.851 -0.942 0.923 RESID 208 (L): -1.132 ----- 0.437 1.442 -1.549 0.702 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 180 Average Difference: 0.040 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 192 Average Difference: -0.020 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 193 Average Difference: -0.288 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 170 Average Difference: -0.394 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 180 Average Difference: -0.083 +/- 0.522 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.251 1.059 RESID 3 (K): N 122.080 122.080 124.377 -2.297 RESID 3 (K): C 173.490 173.490 174.851 -1.361 RESID 3 (K): CA 55.050 55.050 54.181 0.869 RESID 3 (K): CB 35.380 35.380 35.372 0.008 RESID 3 (K): H 8.620 8.620 7.903 0.717 RESID 4 (A): N 120.860 120.860 123.570 -2.710 RESID 4 (A): C 178.190 178.190 177.855 0.335 RESID 4 (A): CA 53.480 53.480 52.362 1.118 RESID 4 (A): CB 18.140 18.140 18.420 -0.280 RESID 4 (A): H 8.580 8.580 8.251 0.329 RESID 5 (G): N 112.890 112.890 112.393 0.497 RESID 5 (G): C 173.830 173.830 173.685 0.145 RESID 5 (G): CA 44.880 44.880 44.346 0.534 RESID 5 (G): H 9.210 9.210 8.087 1.123 RESID 6 (D): N 121.590 121.590 121.116 0.474 RESID 6 (D): C 174.380 174.380 175.049 -0.669 RESID 6 (D): CA 55.790 55.790 54.846 0.944 RESID 6 (D): CB 41.760 41.760 42.103 -0.343 RESID 6 (D): H 7.620 7.620 7.484 0.136 RESID 7 (F): N 120.860 120.860 124.020 -3.160 RESID 7 (F): C 174.050 174.050 174.418 -0.368 RESID 7 (F): CA 56.110 56.110 58.279 -2.168 RESID 7 (F): CB 42.550 42.550 41.136 1.414 RESID 7 (F): H 8.250 8.250 8.908 -0.658 RESID 8 (I): N 127.950 127.950 126.133 1.817 RESID 8 (I): C 174.000 174.000 174.368 -0.368 RESID 8 (I): CA 61.160 61.160 58.939 2.221 RESID 8 (I): CB 42.660 42.660 41.969 0.691 RESID 8 (I): H 9.230 9.230 8.703 0.527 RESID 9 (I): N 125.380 125.380 119.830 5.550 RESID 9 (I): C 173.630 173.630 174.494 -0.864 RESID 9 (I): CA 59.600 59.600 59.602 -0.002 RESID 9 (I): CB 41.180 41.180 41.471 -0.291 RESID 9 (I): H 8.580 8.580 8.749 -0.169 RESID 10 (R): N 124.950 124.950 122.289 2.661 RESID 10 (R): C 175.030 175.030 174.886 0.144 RESID 10 (R): CA 53.920 53.920 54.785 -0.865 RESID 10 (R): CB 31.880 31.880 35.182 -3.302 RESID 10 (R): H 9.230 9.230 8.195 1.035 RESID 11 (G): N 105.650 105.650 109.280 -3.630 RESID 11 (G): C 172.090 172.090 172.231 -0.141 RESID 11 (G): CA 44.460 44.460 43.338 1.122 RESID 11 (G): H 8.780 8.780 8.379 0.401 RESID 12 (G): N 107.800 107.800 107.450 0.350 RESID 12 (G): C 171.460 171.460 171.592 -0.132 RESID 12 (G): CA 46.630 46.630 43.678 2.953 RESID 12 (G): H 8.510 8.510 8.665 -0.155 RESID 13 (F): N 119.900 119.900 119.617 0.283 RESID 13 (F): C 174.190 174.190 173.514 0.676 RESID 13 (F): CA 56.340 56.340 56.872 -0.532 RESID 13 (F): CB 41.090 41.090 43.680 -2.590 RESID 13 (F): H 8.610 8.610 7.825 0.785 RESID 14 (A): N 128.030 128.030 126.885 1.145 RESID 14 (A): C 176.560 176.560 176.955 -0.395 RESID 14 (A): CA 49.940 49.940 50.915 -0.975 RESID 14 (A): CB 20.360 20.360 20.119 0.241 RESID 14 (A): H 9.220 9.220 8.417 0.803 RESID 15 (T): N 118.620 118.620 119.209 -0.589 RESID 15 (T): CA 61.440 61.440 63.052 -1.612 RESID 15 (T): CB 71.370 71.370 69.675 1.695 RESID 15 (T): H 9.220 9.220 8.123 1.097 RESID 18 (P): C 176.690 176.690 176.228 0.462 RESID 18 (P): CA 63.610 63.610 62.684 0.926 RESID 18 (P): CB 32.440 32.440 32.552 -0.112 RESID 19 (D): N 120.320 120.320 122.091 -1.771 RESID 19 (D): C 175.950 175.950 176.838 -0.888 RESID 19 (D): CA 54.710 54.710 55.732 -1.022 RESID 19 (D): CB 41.450 41.450 41.001 0.449 RESID 19 (D): H 8.330 8.330 8.550 -0.220 RESID 20 (D): N 121.990 121.990 118.683 3.307 RESID 20 (D): C 176.760 176.760 176.169 0.591 RESID 20 (D): CA 54.470 54.470 54.783 -0.313 RESID 20 (D): CB 41.310 41.310 41.150 0.160 RESID 20 (D): H 8.240 8.240 8.023 0.217 RESID 21 (S): N 117.050 117.050 114.138 2.912 RESID 21 (S): C 175.170 175.170 173.982 1.188 RESID 21 (S): CA 59.490 59.490 59.178 0.312 RESID 21 (S): CB 64.080 64.080 64.003 0.077 RESID 21 (S): H 8.360 8.360 7.980 0.380 RESID 22 (S): N 117.820 117.820 119.062 -1.242 RESID 22 (S): C 174.940 174.940 174.728 0.212 RESID 22 (S): CA 59.160 59.160 58.303 0.857 RESID 22 (S): CB 64.110 64.110 64.515 -0.405 RESID 22 (S): H 8.310 8.310 8.665 -0.355 RESID 23 (S): N 117.660 117.660 119.155 -1.495 RESID 23 (S): C 174.340 174.340 173.750 0.590 RESID 23 (S): CA 59.050 59.050 57.904 1.146 RESID 23 (S): CB 64.210 64.210 64.475 -0.265 RESID 23 (S): H 8.120 8.120 8.029 0.091 RESID 24 (D): N 122.590 122.590 122.328 0.262 RESID 24 (D): C 176.250 176.250 176.114 0.136 RESID 24 (D): CA 54.910 54.910 54.833 0.077 RESID 24 (D): CB 41.270 41.270 41.772 -0.502 RESID 24 (D): H 8.230 8.230 8.479 -0.249 RESID 25 (I): N 120.650 120.650 114.449 6.201 RESID 25 (I): C 176.190 176.190 175.768 0.422 RESID 25 (I): CA 61.880 61.880 61.297 0.583 RESID 25 (I): CB 38.730 38.730 38.540 0.190 RESID 25 (I): H 7.860 7.860 8.135 -0.275 RESID 26 (K): N 124.420 124.420 121.663 2.757 RESID 26 (K): C 176.640 176.640 176.245 0.395 RESID 26 (K): CA 56.520 56.520 56.166 0.354 RESID 26 (K): CB 32.890 32.890 32.645 0.245 RESID 26 (K): H 8.140 8.140 8.329 -0.189 RESID 27 (L): N 123.120 123.120 124.865 -1.745 RESID 27 (L): C 177.110 177.110 177.746 -0.636 RESID 27 (L): CA 55.590 55.590 56.071 -0.481 RESID 27 (L): CB 42.500 42.500 41.941 0.559 RESID 27 (L): H 8.080 8.080 8.490 -0.410 RESID 28 (D): N 120.850 120.850 120.224 0.626 RESID 28 (D): C 176.960 176.960 176.234 0.726 RESID 28 (D): CA 54.800 54.800 54.534 0.266 RESID 28 (D): CB 41.380 41.380 41.109 0.271 RESID 28 (D): H 8.180 8.180 8.031 0.149 RESID 29 (G): N 109.800 109.800 110.481 -0.681 RESID 29 (G): C 174.370 174.370 172.820 1.550 RESID 29 (G): CA 46.150 46.150 44.670 1.480 RESID 29 (G): H 8.230 8.230 8.211 0.019 RESID 30 (A): N 123.880 123.880 126.133 -2.253 RESID 30 (A): C 178.040 178.040 176.826 1.214 RESID 30 (A): CA 53.140 53.140 52.164 0.976 RESID 30 (A): CB 19.350 19.350 20.555 -1.206 RESID 30 (A): H 8.040 8.040 8.258 -0.218 RESID 31 (K): N 119.800 119.800 125.309 -5.509 RESID 31 (K): C 176.770 176.770 175.768 1.002 RESID 31 (K): CA 56.870 56.870 55.997 0.873 RESID 31 (K): CB 32.980 32.980 32.486 0.494 RESID 31 (K): H 8.060 8.060 8.570 -0.510 RESID 32 (Q): N 120.930 120.930 122.797 -1.867 RESID 32 (Q): C 176.000 176.000 176.303 -0.303 RESID 32 (Q): CA 56.280 56.280 55.563 0.717 RESID 32 (Q): CB 29.580 29.580 30.282 -0.702 RESID 32 (Q): H 8.170 8.170 8.711 -0.541 RESID 33 (R): N 122.370 122.370 124.835 -2.465 RESID 33 (R): C 176.820 176.820 177.086 -0.266 RESID 33 (R): CA 56.680 56.680 57.353 -0.673 RESID 33 (R): CB 31.040 31.040 30.868 0.172 RESID 33 (R): H 8.270 8.270 9.093 -0.823 RESID 34 (G): N 110.210 110.210 105.326 4.884 RESID 34 (G): C 174.280 174.280 174.501 -0.221 RESID 34 (G): CA 45.770 45.770 45.322 0.448 RESID 34 (G): H 8.360 8.360 8.274 0.086 RESID 35 (T): N 114.100 114.100 113.336 0.764 RESID 35 (T): C 174.550 174.550 174.868 -0.318 RESID 35 (T): CA 62.140 62.140 62.912 -0.772 RESID 35 (T): CB 70.330 70.330 70.579 -0.249 RESID 35 (T): H 7.970 7.970 8.015 -0.045 RESID 36 (K): N 123.850 123.850 122.320 1.530 RESID 36 (K): C 176.040 176.040 175.215 0.825 RESID 36 (K): CA 56.600 56.600 55.454 1.146 RESID 36 (K): CB 33.280 33.280 34.316 -1.036 RESID 36 (K): H 8.230 8.230 7.691 0.539 RESID 37 (A): N 125.650 125.650 122.427 3.223 RESID 37 (A): C 177.570 177.570 176.474 1.096 RESID 37 (A): CA 52.860 52.860 52.139 0.721 RESID 37 (A): CB 19.610 19.610 19.450 0.160 RESID 37 (A): H 8.290 8.290 8.375 -0.085 RESID 38 (T): N 113.350 113.350 115.209 -1.859 RESID 38 (T): C 174.540 174.540 175.378 -0.838 RESID 38 (T): CA 62.010 62.010 62.050 -0.040 RESID 38 (T): CB 70.350 70.350 69.140 1.210 RESID 38 (T): H 7.970 7.970 7.750 0.220 RESID 39 (V): N 120.790 120.790 122.622 -1.832 RESID 39 (V): C 175.620 175.620 175.372 0.248 RESID 39 (V): CA 62.470 62.470 62.426 0.044 RESID 39 (V): CB 32.940 32.940 32.309 0.631 RESID 39 (V): H 8.020 8.020 8.640 -0.620 RESID 40 (D): N 123.690 123.690 119.907 3.783 RESID 40 (D): C 176.190 176.190 176.010 0.180 RESID 40 (D): CA 54.780 54.780 54.858 -0.078 RESID 40 (D): CB 41.590 41.590 41.389 0.201 RESID 40 (D): H 8.310 8.310 8.001 0.309 RESID 41 (S): N 115.470 115.470 117.080 -1.610 RESID 41 (S): C 174.170 174.170 173.896 0.274 RESID 41 (S): CA 59.000 59.000 58.648 0.352 RESID 41 (S): CB 64.420 64.420 64.009 0.411 RESID 41 (S): H 8.130 8.130 8.441 -0.311 RESID 42 (D): N 122.430 122.430 121.168 1.262 RESID 42 (D): C 175.740 175.740 174.567 1.173 RESID 42 (D): CA 54.780 54.780 55.003 -0.223 RESID 42 (D): CB 41.620 41.620 40.479 1.141 RESID 42 (D): H 8.410 8.410 8.475 -0.065 RESID 43 (T): N 117.580 117.580 116.163 1.417 RESID 43 (T): C 173.630 173.630 172.841 0.789 RESID 43 (T): CA 63.120 63.120 61.694 1.427 RESID 43 (T): CB 70.650 70.650 69.537 1.113 RESID 43 (T): H 8.010 8.010 8.146 -0.136 RESID 44 (Q): N 125.420 125.420 124.660 0.760 RESID 44 (Q): C 174.080 174.080 174.844 -0.764 RESID 44 (Q): CA 55.110 55.110 55.136 -0.026 RESID 44 (Q): CB 31.570 31.570 31.948 -0.378 RESID 44 (Q): H 9.260 9.260 8.340 0.920 RESID 45 (L): N 124.190 124.190 122.261 1.929 RESID 45 (L): C 175.970 175.970 177.202 -1.232 RESID 45 (L): CA 54.690 54.690 55.992 -1.302 RESID 45 (L): CB 42.270 42.270 42.836 -0.566 RESID 45 (L): H 8.550 8.550 8.153 0.397 RESID 46 (G): N 113.310 113.310 110.352 2.958 RESID 46 (G): C 171.180 171.180 172.564 -1.384 RESID 46 (G): CA 44.400 44.400 44.263 0.137 RESID 46 (G): H 8.810 8.810 8.451 0.359 RESID 47 (L): N 123.890 123.890 129.332 -5.442 RESID 47 (L): C 175.400 175.400 174.928 0.472 RESID 47 (L): CA 53.750 53.750 54.098 -0.348 RESID 47 (L): CB 46.800 46.800 45.465 1.335 RESID 47 (L): H 8.590 8.590 9.004 -0.414 RESID 48 (T): N 111.210 111.210 115.655 -4.445 RESID 48 (T): C 172.520 172.520 173.036 -0.516 RESID 48 (T): CA 58.950 58.950 60.067 -1.117 RESID 48 (T): CB 72.360 72.360 71.797 0.563 RESID 48 (T): H 8.620 8.620 8.461 0.159 RESID 49 (F): N 118.810 118.810 121.940 -3.130 RESID 49 (F): C 174.700 174.700 175.249 -0.549 RESID 49 (F): CA 55.080 55.080 56.484 -1.404 RESID 49 (F): CB 42.360 42.360 40.107 2.253 RESID 49 (F): H 8.410 8.410 8.383 0.027 RESID 50 (T): N 121.230 121.230 121.216 0.014 RESID 50 (T): C 173.250 173.250 173.206 0.044 RESID 50 (T): CA 62.740 62.740 61.588 1.152 RESID 50 (T): CB 73.740 73.740 69.509 4.231 RESID 50 (T): H 9.330 9.330 8.600 0.730 RESID 51 (Y): N 126.010 126.010 126.161 -0.151 RESID 51 (Y): C 174.850 174.850 175.853 -1.003 RESID 51 (Y): CA 56.240 56.240 55.920 0.320 RESID 51 (Y): CB 41.630 41.630 38.584 3.046 RESID 51 (Y): H 9.150 9.150 9.260 -0.110 RESID 52 (M): N 127.390 127.390 122.600 4.790 RESID 52 (M): C 174.490 174.490 175.036 -0.546 RESID 52 (M): CA 52.450 52.450 57.144 -4.694 RESID 52 (M): CB 28.590 28.590 33.413 -4.823 RESID 52 (M): H 7.950 7.950 8.269 -0.319 RESID 53 (F): N 123.830 123.830 124.384 -0.554 RESID 53 (F): C 173.720 173.720 174.019 -0.299 RESID 53 (F): CA 57.110 57.110 57.231 -0.121 RESID 53 (F): CB 39.420 39.420 41.019 -1.599 RESID 53 (F): H 7.720 7.720 8.290 -0.570 RESID 54 (A): N 125.650 125.650 127.588 -1.938 RESID 54 (A): C 175.020 175.020 175.935 -0.915 RESID 54 (A): CA 50.740 50.740 52.879 -2.139 RESID 54 (A): CB 22.700 22.700 19.141 3.559 RESID 54 (A): H 8.360 8.360 8.578 -0.218 RESID 55 (D): N 118.790 118.790 118.740 0.050 RESID 55 (D): C 174.780 174.780 175.482 -0.702 RESID 55 (D): CA 58.590 58.590 54.142 4.448 RESID 55 (D): CB 40.430 40.430 39.357 1.073 RESID 55 (D): H 8.590 8.590 8.690 -0.100 RESID 56 (K): N 106.200 106.200 114.313 -8.113 RESID 56 (K): C 174.940 174.940 175.089 -0.149 RESID 56 (K): CA 55.260 55.260 56.640 -1.380 RESID 56 (K): CB 34.510 34.510 33.211 1.299 RESID 56 (K): H 7.260 7.260 7.148 0.112 RESID 57 (W): N 115.680 115.680 122.950 -7.270 RESID 57 (W): C 173.940 173.940 175.861 -1.921 RESID 57 (W): CA 55.410 55.410 58.704 -3.294 RESID 57 (W): CB 34.470 34.470 32.543 1.927 RESID 57 (W): H 6.570 6.570 7.953 -1.383 RESID 58 (G): N 107.610 107.610 107.010 0.600 RESID 58 (G): C 172.730 172.730 171.980 0.750 RESID 58 (G): CA 45.050 45.050 45.771 -0.721 RESID 58 (G): H 9.260 9.260 8.514 0.746 RESID 59 (V): N 118.130 118.130 114.830 3.300 RESID 59 (V): C 173.000 173.000 173.230 -0.230 RESID 59 (V): CA 59.950 59.950 60.104 -0.154 RESID 59 (V): CB 35.170 35.170 34.922 0.248 RESID 59 (V): H 9.030 9.030 8.219 0.811 RESID 60 (E): N 127.900 127.900 123.802 4.098 RESID 60 (E): C 174.470 174.470 174.691 -0.221 RESID 60 (E): CA 52.940 52.940 54.009 -1.069 RESID 60 (E): CB 35.100 35.100 34.565 0.535 RESID 60 (E): H 9.440 9.440 8.188 1.252 RESID 61 (L): N 127.410 127.410 121.736 5.674 RESID 61 (L): C 174.950 174.950 175.416 -0.466 RESID 61 (L): CA 53.390 53.390 53.651 -0.261 RESID 61 (L): CB 45.980 45.980 45.440 0.540 RESID 61 (L): H 8.740 8.740 8.135 0.605 RESID 62 (V): N 125.750 125.750 117.016 8.734 RESID 62 (V): C 173.960 173.960 174.264 -0.304 RESID 62 (V): CA 61.350 61.350 59.832 1.518 RESID 62 (V): CB 34.740 34.740 33.821 0.919 RESID 62 (V): H 8.790 8.790 7.881 0.909 RESID 63 (A): N 127.230 127.230 126.053 1.177 RESID 63 (A): C 173.930 173.930 174.660 -0.730 RESID 63 (A): CA 51.140 51.140 51.888 -0.748 RESID 63 (A): CB 22.500 22.500 21.758 0.742 RESID 63 (A): H 8.740 8.740 8.076 0.664 RESID 64 (A): N 120.410 120.410 126.288 -5.878 RESID 64 (A): C 176.770 176.770 177.470 -0.700 RESID 64 (A): CA 51.420 51.420 50.297 1.123 RESID 64 (A): CB 22.590 22.590 20.956 1.633 RESID 64 (A): H 8.290 8.290 8.559 -0.269 RESID 65 (T): N 116.130 116.130 115.038 1.092 RESID 65 (T): C 171.220 171.220 172.496 -1.276 RESID 65 (T): CA 58.860 58.860 59.070 -0.210 RESID 65 (T): CB 72.020 72.020 69.181 2.839 RESID 65 (T): H 8.760 8.760 8.362 0.398 RESID 66 (P): C 176.720 176.720 176.279 0.441 RESID 66 (P): CA 63.610 63.610 62.532 1.078 RESID 66 (P): CB 32.550 32.550 32.382 0.168 RESID 67 (F): N 120.360 120.360 121.954 -1.594 RESID 67 (F): C 175.480 175.480 174.496 0.984 RESID 67 (F): CA 58.840 58.840 57.336 1.504 RESID 67 (F): CB 40.170 40.170 39.550 0.620 RESID 67 (F): H 8.590 8.590 8.629 -0.039 RESID 68 (N): N 119.030 119.030 124.748 -5.718 RESID 68 (N): C 174.740 174.740 173.719 1.021 RESID 68 (N): CA 53.430 53.430 52.227 1.203 RESID 68 (N): CB 39.420 39.420 40.829 -1.409 RESID 68 (N): H 8.340 8.340 8.336 0.004 RESID 69 (H): N 119.590 119.590 118.181 1.409 RESID 69 (H): C 174.370 174.370 176.148 -1.778 RESID 69 (H): CA 55.950 55.950 56.735 -0.785 RESID 69 (H): CB 29.960 29.960 30.867 -0.907 RESID 69 (H): H 8.350 8.350 8.525 -0.175 RESID 70 (Q): N 121.980 121.980 122.260 -0.280 RESID 70 (Q): C 175.740 175.740 175.276 0.464 RESID 70 (Q): CA 56.340 56.340 55.964 0.376 RESID 70 (Q): CB 29.660 29.660 27.779 1.881 RESID 70 (Q): H 8.350 8.350 8.519 -0.169 RESID 71 (V): N 120.530 120.530 122.690 -2.160 RESID 71 (V): C 175.500 175.500 175.131 0.369 RESID 71 (V): CA 62.540 62.540 61.914 0.625 RESID 71 (V): CB 33.090 33.090 31.480 1.610 RESID 71 (V): H 8.020 8.020 8.193 -0.173 RESID 72 (D): N 123.910 123.910 125.974 -2.064 RESID 72 (D): C 176.300 176.300 176.433 -0.133 RESID 72 (D): CA 54.340 54.340 55.300 -0.960 RESID 72 (D): CB 41.480 41.480 41.910 -0.430 RESID 72 (D): H 8.280 8.280 8.866 -0.586 RESID 73 (V): N 120.580 120.580 118.275 2.305 RESID 73 (V): C 176.350 176.350 175.367 0.983 RESID 73 (V): CA 62.970 62.970 62.823 0.147 RESID 73 (V): CB 32.550 32.550 33.178 -0.629 RESID 73 (V): H 7.960 7.960 7.980 -0.020 RESID 74 (K): N 123.620 123.620 123.475 0.145 RESID 74 (K): C 177.130 177.130 176.834 0.296 RESID 74 (K): CA 57.060 57.060 56.694 0.366 RESID 74 (K): CB 32.860 32.860 31.768 1.092 RESID 74 (K): H 8.230 8.230 7.984 0.246 RESID 75 (G): N 109.370 109.370 111.153 -1.783 RESID 75 (G): C 174.030 174.030 173.775 0.255 RESID 75 (G): CA 45.800 45.800 45.196 0.604 RESID 75 (G): H 8.160 8.160 8.542 -0.382 RESID 76 (L): N 121.660 121.660 123.799 -2.139 RESID 76 (L): C 177.410 177.410 177.147 0.263 RESID 76 (L): CA 55.410 55.410 54.535 0.875 RESID 76 (L): CB 42.790 42.790 39.601 3.189 RESID 76 (L): H 8.030 8.030 8.428 -0.398 RESID 77 (G): N 109.330 109.330 112.452 -3.122 RESID 77 (G): C 171.800 171.800 171.770 0.030 RESID 77 (G): CA 44.990 44.990 44.069 0.922 RESID 77 (G): H 8.100 8.100 7.859 0.241 RESID 78 (P): C 177.740 177.740 176.669 1.071 RESID 78 (P): CA 63.890 63.890 62.883 1.007 RESID 78 (P): CB 32.170 32.170 32.381 -0.211 RESID 79 (G): N 109.530 109.530 107.732 1.798 RESID 79 (G): C 174.460 174.460 173.162 1.298 RESID 79 (G): CA 45.780 45.780 44.885 0.895 RESID 79 (G): H 8.410 8.410 8.406 0.004 RESID 80 (L): N 121.880 121.880 122.538 -0.658 RESID 80 (L): C 177.100 177.100 175.778 1.322 RESID 80 (L): CA 55.720 55.720 54.441 1.279 RESID 80 (L): CB 42.580 42.580 44.165 -1.585 RESID 80 (L): H 8.010 8.010 7.869 0.141 RESID 81 (D): N 119.990 119.990 120.841 -0.851 RESID 81 (D): C 176.880 176.880 175.585 1.295 RESID 81 (D): CA 54.770 54.770 56.297 -1.527 RESID 81 (D): CB 41.390 41.390 41.496 -0.106 RESID 81 (D): H 8.220 8.220 9.024 -0.804 RESID 82 (G): N 109.270 109.270 112.124 -2.854 RESID 82 (G): C 174.190 174.190 174.323 -0.133 RESID 82 (G): CA 45.990 45.990 44.542 1.448 RESID 82 (G): H 8.170 8.170 7.870 0.300 RESID 83 (K): N 121.000 121.000 119.961 1.039 RESID 83 (K): C 176.610 176.610 176.568 0.042 RESID 83 (K): CA 56.620 56.620 56.645 -0.025 RESID 83 (K): CB 33.020 33.020 32.920 0.100 RESID 83 (K): H 7.970 7.970 8.304 -0.334 RESID 84 (L): N 123.120 123.120 120.380 2.740 RESID 84 (L): C 176.920 176.920 174.706 2.214 RESID 84 (L): CA 55.550 55.550 54.340 1.210 RESID 84 (L): CB 42.430 42.430 42.408 0.022 RESID 84 (L): H 8.130 8.130 7.599 0.531 RESID 85 (A): N 123.930 123.930 127.392 -3.462 RESID 85 (A): C 177.060 177.060 176.942 0.118 RESID 85 (A): CA 52.790 52.790 51.384 1.406 RESID 85 (A): CB 19.670 19.670 20.892 -1.222 RESID 85 (A): H 8.040 8.040 8.085 -0.045 RESID 86 (D): N 119.760 119.760 121.090 -1.330 RESID 86 (D): C 175.820 175.820 175.849 -0.029 RESID 86 (D): CA 54.520 54.520 54.391 0.129 RESID 86 (D): CB 41.390 41.390 41.569 -0.179 RESID 86 (D): H 8.110 8.110 8.391 -0.281 RESID 87 (I): N 120.620 120.620 119.537 1.083 RESID 87 (I): C 175.740 175.740 175.750 -0.010 RESID 87 (I): CA 61.160 61.160 61.921 -0.761 RESID 87 (I): CB 39.260 39.260 38.914 0.346 RESID 87 (I): H 7.800 7.800 8.279 -0.479 RESID 88 (K): N 125.820 125.820 122.037 3.783 RESID 88 (K): C 175.340 175.340 175.861 -0.521 RESID 88 (K): CA 56.300 56.300 55.668 0.632 RESID 88 (K): CB 32.900 32.900 33.266 -0.366 RESID 88 (K): H 8.250 8.250 8.090 0.160 RESID 89 (Q): N 121.750 121.750 122.852 -1.102 RESID 89 (Q): C 175.000 175.000 175.950 -0.950 RESID 89 (Q): CA 55.210 55.210 55.282 -0.072 RESID 89 (Q): CB 30.570 30.570 30.593 -0.023 RESID 89 (Q): H 8.000 8.000 8.331 -0.331 RESID 90 (L): N 126.660 126.660 121.112 5.548 RESID 90 (L): C 174.240 174.240 174.750 -0.510 RESID 90 (L): CA 52.720 52.720 53.525 -0.805 RESID 90 (L): CB 42.350 42.350 41.646 0.704 RESID 90 (L): H 8.630 8.630 8.588 0.042 RESID 92 (P): C 173.900 173.900 176.624 -2.724 RESID 92 (P): CA 63.320 63.320 62.579 0.741 RESID 92 (P): CB 31.920 31.920 32.546 -0.626 RESID 93 (T): N 119.770 119.770 119.381 0.389 RESID 93 (T): C 171.360 171.360 173.807 -2.447 RESID 93 (T): CA 62.610 62.610 63.075 -0.465 RESID 93 (T): CB 72.680 72.680 69.751 2.929 RESID 93 (T): H 8.290 8.290 8.328 -0.038 RESID 94 (L): N 128.880 128.880 127.106 1.774 RESID 94 (L): C 175.130 175.130 175.028 0.102 RESID 94 (L): CA 53.520 53.520 54.497 -0.977 RESID 94 (L): CB 46.140 46.140 44.110 2.030 RESID 94 (L): H 8.680 8.680 8.640 0.040 RESID 95 (L): N 123.630 123.630 119.188 4.442 RESID 95 (L): C 175.540 175.540 175.191 0.349 RESID 95 (L): CA 55.190 55.190 54.213 0.977 RESID 95 (L): CB 45.300 45.300 45.965 -0.665 RESID 95 (L): H 9.580 9.580 7.996 1.584 RESID 96 (L): N 123.150 123.150 120.778 2.372 RESID 96 (L): C 174.960 174.960 175.248 -0.288 RESID 96 (L): CA 54.420 54.420 53.997 0.423 RESID 96 (L): CB 44.560 44.560 45.667 -1.107 RESID 96 (L): H 8.770 8.770 9.162 -0.392 RESID 97 (Q): N 121.290 121.290 119.724 1.566 RESID 97 (Q): C 174.380 174.380 173.809 0.571 RESID 97 (Q): CA 54.740 54.740 54.422 0.318 RESID 97 (Q): CB 36.600 36.600 31.063 5.537 RESID 97 (Q): H 9.480 9.480 8.961 0.519 RESID 98 (Y): N 122.250 122.250 123.515 -1.265 RESID 98 (Y): C 173.460 173.460 173.356 0.104 RESID 98 (Y): CA 55.160 55.160 56.253 -1.093 RESID 98 (Y): CB 42.420 42.420 43.066 -0.646 RESID 98 (Y): H 9.010 9.010 9.039 -0.029 RESID 99 (Y): N 126.860 126.860 123.579 3.281 RESID 99 (Y): C 175.380 175.380 174.976 0.404 RESID 99 (Y): CA 54.220 54.220 55.201 -0.981 RESID 99 (Y): CB 38.890 38.890 37.686 1.204 RESID 99 (Y): H 8.300 8.300 7.581 0.719 RESID 100 (P): C 178.330 178.330 176.824 1.506 RESID 100 (P): CA 64.750 64.750 64.880 -0.130 RESID 100 (P): CB 32.130 32.130 32.070 0.060 RESID 101 (M): N 114.520 114.520 116.332 -1.812 RESID 101 (M): C 178.240 178.240 175.531 2.709 RESID 101 (M): CA 53.500 53.500 54.458 -0.958 RESID 101 (M): CB 30.160 30.160 32.570 -2.410 RESID 101 (M): H 9.390 9.390 8.079 1.311 RESID 102 (G): N 117.500 117.500 107.410 10.090 RESID 102 (G): C 175.690 175.690 175.070 0.620 RESID 102 (G): CA 46.760 46.760 45.008 1.752 RESID 102 (G): H 8.640 8.640 7.482 1.158 RESID 103 (G): N 111.030 111.030 108.890 2.140 RESID 103 (G): C 174.070 174.070 174.330 -0.260 RESID 103 (G): CA 46.140 46.140 44.748 1.392 RESID 103 (G): H 9.390 9.390 8.278 1.112 RESID 104 (T): N 109.290 109.290 112.945 -3.655 RESID 104 (T): C 174.290 174.290 173.991 0.299 RESID 104 (T): CA 60.900 60.900 60.334 0.566 RESID 104 (T): CB 72.070 72.070 70.123 1.947 RESID 104 (T): H 7.290 7.290 7.737 -0.447 RESID 105 (N): C 175.050 175.050 174.414 0.636 RESID 105 (N): CA 52.880 52.880 53.079 -0.199 RESID 105 (N): CB 38.260 38.260 38.752 -0.492 RESID 106 (S): N 113.000 113.000 115.189 -2.189 RESID 106 (S): C 176.000 176.000 174.215 1.785 RESID 106 (S): CA 58.700 58.700 57.217 1.483 RESID 106 (S): CB 64.540 64.540 64.630 -0.090 RESID 106 (S): H 7.450 7.450 7.429 0.021 RESID 107 (A): N 132.220 132.220 124.875 7.345 RESID 107 (A): C 176.610 176.610 178.017 -1.407 RESID 107 (A): CA 54.380 54.380 53.220 1.160 RESID 107 (A): CB 18.690 18.690 19.190 -0.500 RESID 107 (A): H 8.870 8.870 8.486 0.384 RESID 108 (F): N 116.050 116.050 116.149 -0.099 RESID 108 (F): C 174.270 174.270 174.392 -0.122 RESID 108 (F): CA 56.140 56.140 56.375 -0.235 RESID 108 (F): CB 40.520 40.520 39.905 0.615 RESID 108 (F): H 7.550 7.550 7.856 -0.306 RESID 109 (Q): N 128.260 128.260 123.212 5.048 RESID 109 (Q): C 172.300 172.300 173.945 -1.645 RESID 109 (Q): CA 52.310 52.310 53.024 -0.714 RESID 109 (Q): CB 29.050 29.050 31.479 -2.429 RESID 109 (Q): H 9.060 9.060 8.760 0.300 RESID 110 (P): C 175.020 175.020 176.229 -1.209 RESID 110 (P): CA 61.550 61.550 62.999 -1.449 RESID 110 (P): CB 33.280 33.280 32.308 0.972 RESID 111 (Y): N 115.730 115.730 118.008 -2.278 RESID 111 (Y): C 173.850 173.850 174.940 -1.090 RESID 111 (Y): CA 56.470 56.470 57.991 -1.521 RESID 111 (Y): CB 38.650 38.650 41.576 -2.926 RESID 111 (Y): H 8.500 8.500 8.108 0.392 RESID 112 (G): N 103.570 103.570 113.299 -9.729 RESID 112 (G): C 172.020 172.020 172.959 -0.939 RESID 112 (G): CA 43.950 43.950 44.370 -0.420 RESID 112 (G): H 8.110 8.110 8.471 -0.361 RESID 113 (G): N 108.510 108.510 112.900 -4.390 RESID 113 (G): C 171.540 171.540 171.985 -0.445 RESID 113 (G): CA 46.120 46.120 43.336 2.784 RESID 113 (G): H 9.080 9.080 8.308 0.772 RESID 114 (L): N 120.270 120.270 124.763 -4.493 RESID 114 (L): C 175.810 175.810 175.864 -0.054 RESID 114 (L): CA 53.920 53.920 54.172 -0.252 RESID 114 (L): CB 47.940 47.940 46.484 1.456 RESID 114 (L): H 8.620 8.620 8.697 -0.076 RESID 115 (G): N 110.620 110.620 111.046 -0.426 RESID 115 (G): C 171.560 171.560 172.753 -1.193 RESID 115 (G): CA 46.940 46.940 43.969 2.971 RESID 115 (G): H 9.000 9.000 7.593 1.407 RESID 116 (V): N 113.600 113.600 117.584 -3.984 RESID 116 (V): C 174.120 174.120 173.971 0.149 RESID 116 (V): CA 58.970 58.970 60.895 -1.925 RESID 116 (V): CB 36.600 36.600 34.303 2.297 RESID 116 (V): H 8.680 8.680 7.675 1.005 RESID 117 (N): N 120.020 120.020 122.561 -2.541 RESID 117 (N): CA 52.190 52.190 52.845 -0.655 RESID 117 (N): CB 42.450 42.450 40.607 1.843 RESID 117 (N): H 8.840 8.840 7.926 0.914 RESID 119 (T): C 174.350 174.350 174.185 0.165 RESID 119 (T): CA 63.140 63.140 61.647 1.493 RESID 119 (T): CB 70.170 70.170 69.405 0.765 RESID 120 (T): N 114.120 114.120 116.916 -2.796 RESID 120 (T): C 174.220 174.220 173.353 0.867 RESID 120 (T): CA 61.900 61.900 62.623 -0.723 RESID 120 (T): CB 70.140 70.140 68.701 1.439 RESID 120 (T): H 7.570 7.570 8.467 -0.897 RESID 121 (F): N 121.230 121.230 122.865 -1.635 RESID 121 (F): C 174.910 174.910 174.157 0.753 RESID 121 (F): CA 58.720 58.720 56.371 2.349 RESID 121 (F): CB 40.470 40.470 39.326 1.144 RESID 121 (F): H 7.830 7.830 8.151 -0.321 RESID 122 (F): C 175.070 175.070 175.311 -0.241 RESID 122 (F): CA 57.890 57.890 58.578 -0.688 RESID 122 (F): CB 39.870 39.870 39.158 0.712 RESID 123 (D): N 122.170 122.170 123.251 -1.081 RESID 123 (D): C 176.150 176.150 176.373 -0.223 RESID 123 (D): CA 54.530 54.530 55.154 -0.624 RESID 123 (D): CB 41.830 41.830 41.326 0.504 RESID 123 (D): H 7.950 7.950 8.703 -0.753 RESID 124 (E): N 122.690 122.690 119.839 2.851 RESID 124 (E): C 176.630 176.630 178.108 -1.478 RESID 124 (E): CA 57.620 57.620 57.898 -0.278 RESID 124 (E): CB 30.450 30.450 30.322 0.128 RESID 124 (E): H 8.340 8.340 8.524 -0.184 RESID 125 (D): N 121.280 121.280 121.678 -0.398 RESID 125 (D): C 176.940 176.940 178.807 -1.867 RESID 125 (D): CA 55.180 55.180 56.321 -1.141 RESID 125 (D): CB 41.220 41.220 40.880 0.341 RESID 125 (D): H 8.310 8.310 8.675 -0.365 RESID 126 (L): N 122.830 122.830 119.938 2.892 RESID 126 (L): C 178.020 178.020 178.079 -0.059 RESID 126 (L): CA 56.450 56.450 56.992 -0.542 RESID 126 (L): CB 42.150 42.150 41.766 0.384 RESID 126 (L): H 8.010 8.010 8.116 -0.106 RESID 127 (A): N 122.660 122.660 120.174 2.486 RESID 127 (A): C 178.600 178.600 178.018 0.582 RESID 127 (A): CA 53.780 53.780 53.809 -0.030 RESID 127 (A): CB 19.000 19.000 19.159 -0.159 RESID 127 (A): H 8.100 8.100 7.555 0.545 RESID 128 (S): N 113.740 113.740 114.375 -0.635 RESID 128 (S): C 175.010 175.010 172.947 2.063 RESID 128 (S): CA 59.580 59.580 57.757 1.823 RESID 128 (S): CB 63.800 63.800 63.288 0.512 RESID 128 (S): H 7.920 7.920 7.672 0.248 RESID 129 (N): N 120.300 120.300 122.642 -2.342 RESID 129 (N): C 175.590 175.590 175.301 0.289 RESID 129 (N): CA 54.180 54.180 52.761 1.419 RESID 129 (N): CB 38.900 38.900 40.465 -1.565 RESID 129 (N): H 8.120 8.120 8.483 -0.363 RESID 130 (R): N 120.630 120.630 123.351 -2.721 RESID 130 (R): C 176.720 176.720 175.732 0.988 RESID 130 (R): CA 57.240 57.240 55.285 1.955 RESID 130 (R): CB 30.500 30.500 29.615 0.885 RESID 130 (R): H 8.050 8.050 8.572 -0.522 RESID 131 (K): N 121.150 121.150 122.304 -1.154 RESID 131 (K): C 176.750 176.750 175.436 1.314 RESID 131 (K): CA 57.050 57.050 56.897 0.153 RESID 131 (K): CB 32.870 32.870 32.200 0.670 RESID 131 (K): H 8.020 8.020 8.496 -0.476 RESID 132 (A): N 124.110 124.110 123.044 1.066 RESID 132 (A): C 177.680 177.680 176.832 0.848 RESID 132 (A): CA 53.070 53.070 51.997 1.073 RESID 132 (A): CB 19.250 19.250 19.158 0.092 RESID 132 (A): H 8.010 8.010 8.325 -0.315 RESID 133 (Q): N 118.830 118.830 119.249 -0.419 RESID 133 (Q): C 176.380 176.380 175.900 0.480 RESID 133 (Q): CA 56.400 56.400 55.326 1.074 RESID 133 (Q): CB 29.670 29.670 30.576 -0.906 RESID 133 (Q): H 8.070 8.070 8.040 0.030 RESID 134 (G): N 109.400 109.400 108.972 0.428 RESID 134 (G): C 174.060 174.060 173.231 0.829 RESID 134 (G): CA 45.690 45.690 44.882 0.808 RESID 134 (G): H 8.150 8.150 8.266 -0.116 RESID 135 (F): N 120.480 120.480 119.341 1.139 RESID 135 (F): C 176.000 176.000 175.035 0.965 RESID 135 (F): CA 58.370 58.370 57.505 0.865 RESID 135 (F): CB 39.710 39.710 41.026 -1.317 RESID 135 (F): H 8.060 8.060 8.102 -0.042 RESID 136 (S): N 116.740 116.740 120.077 -3.337 RESID 136 (S): C 174.620 174.620 174.583 0.037 RESID 136 (S): CA 58.870 58.870 58.462 0.408 RESID 136 (S): CB 64.200 64.200 63.338 0.862 RESID 136 (S): H 8.160 8.160 8.514 -0.354 RESID 137 (S): N 117.650 117.650 122.226 -4.576 RESID 137 (S): C 174.410 174.410 174.582 -0.172 RESID 137 (S): CA 58.880 58.880 58.385 0.495 RESID 137 (S): CB 64.140 64.140 63.589 0.551 RESID 137 (S): H 8.140 8.140 9.000 -0.860 RESID 138 (M): N 121.980 121.980 119.660 2.320 RESID 138 (M): C 175.680 175.680 174.927 0.753 RESID 138 (M): CA 56.180 56.180 55.251 0.929 RESID 138 (M): CB 33.240 33.240 35.367 -2.127 RESID 138 (M): H 8.110 8.110 7.828 0.282 RESID 139 (K): N 122.110 122.110 122.603 -0.493 RESID 139 (K): C 176.220 176.220 175.317 0.903 RESID 139 (K): CA 56.370 56.370 55.897 0.473 RESID 139 (K): CB 33.220 33.220 31.889 1.331 RESID 139 (K): H 8.140 8.140 8.400 -0.260 RESID 140 (L): N 123.860 123.860 125.235 -1.375 RESID 140 (L): C 177.100 177.100 175.820 1.280 RESID 140 (L): CA 55.710 55.710 54.769 0.941 RESID 140 (L): CB 42.460 42.460 42.419 0.041 RESID 140 (L): H 8.140 8.140 8.677 -0.537 RESID 141 (Q): N 120.350 120.350 125.628 -5.278 RESID 141 (Q): C 175.170 175.170 174.848 0.322 RESID 141 (Q): CA 56.200 56.200 55.746 0.454 RESID 141 (Q): CB 29.950 29.950 30.857 -0.906 RESID 141 (Q): H 8.210 8.210 8.521 -0.311 RESID 142 (D): N 120.950 120.950 123.858 -2.908 RESID 142 (D): C 175.840 175.840 176.532 -0.692 RESID 142 (D): CA 54.700 54.700 54.937 -0.237 RESID 142 (D): CB 41.760 41.760 41.734 0.026 RESID 142 (D): H 8.120 8.120 8.646 -0.526 RESID 143 (S): N 114.880 114.880 112.866 2.014 RESID 143 (S): C 173.290 173.290 172.828 0.462 RESID 143 (S): CA 58.450 58.450 57.958 0.492 RESID 143 (S): CB 64.760 64.760 64.154 0.606 RESID 143 (S): H 7.960 7.960 8.017 -0.057 RESID 144 (W): N 123.110 123.110 123.132 -0.022 RESID 144 (W): C 175.880 175.880 176.171 -0.291 RESID 144 (W): CA 56.420 56.420 56.786 -0.366 RESID 144 (W): CB 31.160 31.160 31.216 -0.056 RESID 144 (W): H 8.080 8.080 8.416 -0.336 RESID 145 (G): N 110.410 110.410 110.564 -0.154 RESID 145 (G): C 172.870 172.870 173.019 -0.149 RESID 145 (G): CA 45.130 45.130 44.424 0.706 RESID 145 (G): H 8.660 8.660 7.783 0.877 RESID 148 (G): C 171.800 171.800 172.207 -0.407 RESID 148 (G): CA 44.140 44.140 45.453 -1.313 RESID 149 (E): N 123.070 123.070 122.995 0.075 RESID 149 (E): C 174.210 174.210 173.972 0.238 RESID 149 (E): CA 55.120 55.120 54.636 0.484 RESID 149 (E): CB 37.410 37.410 34.885 2.525 RESID 149 (E): H 8.550 8.550 8.841 -0.291 RESID 150 (L): N 126.130 126.130 123.676 2.454 RESID 150 (L): C 174.410 174.410 175.139 -0.729 RESID 150 (L): CA 54.260 54.260 53.265 0.995 RESID 150 (L): CB 47.510 47.510 44.913 2.597 RESID 150 (L): H 8.550 8.550 8.204 0.346 RESID 151 (G): N 109.500 109.500 111.246 -1.746 RESID 151 (G): C 170.610 170.610 172.185 -1.575 RESID 151 (G): CA 45.980 45.980 43.660 2.320 RESID 151 (G): H 8.090 8.090 8.617 -0.527 RESID 152 (F): N 110.960 110.960 119.451 -8.491 RESID 152 (F): C 171.510 171.510 174.188 -2.678 RESID 152 (F): CA 58.170 58.170 57.472 0.698 RESID 152 (F): CB 41.690 41.690 41.018 0.672 RESID 152 (F): H 8.380 8.380 8.425 -0.045 RESID 153 (D): N 118.880 118.880 124.490 -5.610 RESID 153 (D): C 176.520 176.520 174.486 2.034 RESID 153 (D): CA 52.940 52.940 54.567 -1.627 RESID 153 (D): CB 44.540 44.540 43.140 1.400 RESID 153 (D): H 7.970 7.970 8.926 -0.956 RESID 154 (Y): N 123.630 123.630 123.549 0.081 RESID 154 (Y): C 175.610 175.610 173.975 1.635 RESID 154 (Y): CA 57.310 57.310 57.642 -0.331 RESID 154 (Y): CB 42.040 42.040 42.038 0.002 RESID 154 (Y): H 9.730 9.730 8.396 1.334 RESID 155 (M): N 126.190 126.190 127.701 -1.511 RESID 155 (M): C 174.970 174.970 175.064 -0.094 RESID 155 (M): CA 54.720 54.720 56.965 -2.245 RESID 155 (M): CB 28.300 28.300 32.628 -4.328 RESID 155 (M): H 8.600 8.600 8.499 0.101 RESID 156 (L): N 125.290 125.290 126.336 -1.046 RESID 156 (L): C 177.680 177.680 177.098 0.582 RESID 156 (L): CA 56.040 56.040 55.197 0.843 RESID 156 (L): CB 43.040 43.040 43.459 -0.419 RESID 156 (L): H 9.190 9.190 8.549 0.641 RESID 157 (N): N 114.690 114.690 116.089 -1.399 RESID 157 (N): C 173.640 173.640 177.277 -3.637 RESID 157 (N): CA 52.650 52.650 56.321 -3.671 RESID 157 (N): CB 37.270 37.270 36.099 1.171 RESID 157 (N): H 8.060 8.060 8.079 -0.019 RESID 158 (E): N 114.530 114.530 121.652 -7.122 RESID 158 (E): C 176.090 176.090 176.767 -0.677 RESID 158 (E): CA 60.010 60.010 59.004 1.006 RESID 158 (E): CB 29.730 29.730 30.103 -0.373 RESID 158 (E): H 8.560 8.560 8.274 0.286 RESID 159 (H): N 110.480 110.480 115.090 -4.610 RESID 159 (H): C 173.130 173.130 174.243 -1.113 RESID 159 (H): CA 56.770 56.770 54.383 2.387 RESID 159 (H): CB 32.630 32.630 29.266 3.364 RESID 159 (H): H 8.190 8.190 7.902 0.288 RESID 160 (A): N 122.890 122.890 121.138 1.752 RESID 160 (A): C 176.200 176.200 175.577 0.623 RESID 160 (A): CA 51.730 51.730 54.175 -2.445 RESID 160 (A): CB 21.560 21.560 17.311 4.249 RESID 160 (A): H 8.400 8.400 7.800 0.600 RESID 161 (L): N 116.540 116.540 118.086 -1.546 RESID 161 (L): C 174.930 174.930 175.173 -0.243 RESID 161 (L): CA 54.280 54.280 54.040 0.240 RESID 161 (L): CB 45.640 45.640 46.854 -1.214 RESID 161 (L): H 8.590 8.590 7.833 0.757 RESID 162 (F): N 121.780 121.780 122.866 -1.086 RESID 162 (F): C 171.960 171.960 173.178 -1.218 RESID 162 (F): CA 56.420 56.420 57.243 -0.824 RESID 162 (F): CB 43.340 43.340 43.026 0.314 RESID 162 (F): H 9.180 9.180 8.613 0.567 RESID 163 (N): N 127.850 127.850 123.111 4.739 RESID 163 (N): C 171.320 171.320 172.825 -1.505 RESID 163 (N): CA 52.340 52.340 51.994 0.346 RESID 163 (N): CB 46.410 46.410 42.399 4.011 RESID 163 (N): H 7.700 7.700 8.324 -0.624 RESID 164 (M): N 119.950 119.950 118.077 1.873 RESID 164 (M): C 172.830 172.830 173.818 -0.988 RESID 164 (M): CA 55.180 55.180 54.254 0.926 RESID 164 (M): CB 37.770 37.770 37.606 0.164 RESID 164 (M): H 7.070 7.070 8.102 -1.032 RESID 165 (A): N 120.600 120.600 123.760 -3.160 RESID 165 (A): C 174.240 174.240 175.278 -1.038 RESID 165 (A): CA 51.630 51.630 50.182 1.448 RESID 165 (A): CB 22.330 22.330 22.313 0.017 RESID 165 (A): H 8.290 8.290 8.703 -0.413 RESID 166 (V): N 117.900 117.900 115.806 2.094 RESID 166 (V): C 172.950 172.950 175.021 -2.071 RESID 166 (V): CA 59.710 59.710 60.675 -0.965 RESID 166 (V): CB 35.290 35.290 35.580 -0.290 RESID 166 (V): H 8.720 8.720 8.110 0.610 RESID 171 (I): C 175.750 175.750 174.625 1.125 RESID 171 (I): CA 61.720 61.720 61.564 0.156 RESID 171 (I): CB 39.300 39.300 37.627 1.673 RESID 172 (D): N 124.070 124.070 120.004 4.066 RESID 172 (D): C 176.590 176.590 175.680 0.910 RESID 172 (D): CA 54.460 54.460 54.194 0.266 RESID 172 (D): CB 41.410 41.410 41.842 -0.432 RESID 172 (D): H 8.460 8.460 8.049 0.411 RESID 173 (T): N 115.570 115.570 114.183 1.387 RESID 173 (T): C 175.030 175.030 173.652 1.378 RESID 173 (T): CA 62.680 62.680 62.485 0.195 RESID 173 (T): CB 69.840 69.840 69.479 0.361 RESID 173 (T): H 8.080 8.080 7.654 0.426 RESID 174 (K): N 122.680 122.680 121.719 0.961 RESID 174 (K): C 176.340 176.340 176.991 -0.651 RESID 174 (K): CA 56.820 56.820 56.572 0.248 RESID 174 (K): CB 32.790 32.790 33.512 -0.722 RESID 174 (K): H 8.180 8.180 8.274 -0.094 RESID 175 (A): N 124.050 124.050 122.649 1.401 RESID 175 (A): C 177.550 177.550 176.913 0.637 RESID 175 (A): CA 52.840 52.840 51.512 1.328 RESID 175 (A): CB 19.580 19.580 19.828 -0.248 RESID 175 (A): H 8.050 8.050 7.781 0.269 RESID 176 (S): N 114.920 114.920 114.702 0.218 RESID 176 (S): C 174.240 174.240 175.217 -0.977 RESID 176 (S): CA 58.390 58.390 58.604 -0.214 RESID 176 (S): CB 64.370 64.370 63.276 1.095 RESID 176 (S): H 8.070 8.070 8.540 -0.470 RESID 177 (I): N 121.650 121.650 121.685 -0.035 RESID 177 (I): C 174.990 174.990 174.858 0.132 RESID 177 (I): CA 61.570 61.570 61.001 0.569 RESID 177 (I): CB 39.100 39.100 38.394 0.706 RESID 177 (I): H 7.960 7.960 7.641 0.319 RESID 178 (N): N 127.040 127.040 122.175 4.865 RESID 178 (N): C 179.160 179.160 175.040 4.120 RESID 178 (N): CA 55.100 55.100 53.420 1.680 RESID 178 (N): CB 41.300 41.300 38.747 2.553 RESID 178 (N): H 7.850 7.850 8.560 -0.710 RESID 180 (P): C 177.520 177.520 176.312 1.208 RESID 180 (P): CA 63.980 63.980 62.990 0.990 RESID 180 (P): CB 32.190 32.190 31.921 0.269 RESID 181 (S): N 115.600 115.600 119.569 -3.969 RESID 181 (S): C 174.710 174.710 174.146 0.564 RESID 181 (S): CA 58.900 58.900 58.125 0.775 RESID 181 (S): CB 64.070 64.070 64.389 -0.319 RESID 181 (S): H 8.260 8.260 8.457 -0.197 RESID 182 (A): N 125.880 125.880 125.177 0.703 RESID 182 (A): C 177.560 177.560 176.374 1.186 RESID 182 (A): CA 53.090 53.090 52.364 0.726 RESID 182 (A): CB 19.310 19.310 17.909 1.401 RESID 182 (A): H 8.130 8.130 8.275 -0.145 RESID 183 (L): N 119.980 119.980 122.328 -2.348 RESID 183 (L): C 177.850 177.850 178.197 -0.347 RESID 183 (L): CA 55.650 55.650 54.669 0.981 RESID 183 (L): CB 42.530 42.530 42.878 -0.348 RESID 183 (L): H 7.940 7.940 7.953 -0.013 RESID 184 (G): N 109.250 109.250 108.662 0.588 RESID 184 (G): C 174.250 174.250 174.037 0.213 RESID 184 (G): CA 45.830 45.830 45.211 0.619 RESID 184 (G): H 8.150 8.150 8.315 -0.165 RESID 185 (V): N 118.830 118.830 119.403 -0.573 RESID 185 (V): C 175.890 175.890 175.583 0.307 RESID 185 (V): CA 62.740 62.740 62.121 0.619 RESID 185 (V): CB 32.770 32.770 32.474 0.296 RESID 185 (V): H 7.760 7.760 8.225 -0.465 RESID 186 (N): N 121.850 121.850 117.853 3.997 RESID 186 (N): C 174.970 174.970 174.136 0.834 RESID 186 (N): CA 53.590 53.590 54.105 -0.515 RESID 186 (N): CB 39.160 39.160 38.668 0.492 RESID 186 (N): H 8.380 8.380 8.169 0.211 RESID 187 (K): N 122.120 122.120 120.064 2.056 RESID 187 (K): C 176.490 176.490 175.077 1.413 RESID 187 (K): CA 56.750 56.750 55.708 1.042 RESID 187 (K): CB 33.250 33.250 33.593 -0.343 RESID 187 (K): H 8.140 8.140 8.345 -0.205 RESID 188 (T): N 115.250 115.250 113.149 2.101 RESID 188 (T): C 174.250 174.250 173.354 0.896 RESID 188 (T): CA 62.360 62.360 63.218 -0.858 RESID 188 (T): CB 70.280 70.280 68.231 2.049 RESID 188 (T): H 8.100 8.100 8.700 -0.600 RESID 189 (K): N 123.780 123.780 123.717 0.063 RESID 189 (K): C 176.090 176.090 175.111 0.979 RESID 189 (K): CA 56.590 56.590 55.679 0.911 RESID 189 (K): CB 33.350 33.350 34.778 -1.427 RESID 189 (K): H 8.110 8.110 8.102 0.008 RESID 190 (V): N 120.920 120.920 117.777 3.143 RESID 190 (V): C 175.590 175.590 175.018 0.572 RESID 190 (V): CA 62.400 62.400 60.717 1.683 RESID 190 (V): CB 32.990 32.990 33.528 -0.538 RESID 190 (V): H 8.040 8.040 8.296 -0.256 RESID 191 (D): N 123.790 123.790 120.363 3.427 RESID 191 (D): C 175.750 175.750 176.544 -0.794 RESID 191 (D): CA 54.650 54.650 55.480 -0.830 RESID 191 (D): CB 41.450 41.450 42.002 -0.552 RESID 191 (D): H 8.240 8.240 8.522 -0.282 RESID 192 (V): N 118.850 118.850 118.604 0.246 RESID 192 (V): C 175.380 175.380 176.015 -0.635 RESID 192 (V): CA 62.110 62.110 63.078 -0.968 RESID 192 (V): CB 33.290 33.290 32.837 0.453 RESID 192 (V): H 7.860 7.860 8.058 -0.198 RESID 193 (D): N 124.190 124.190 117.821 6.369 RESID 193 (D): C 175.630 175.630 175.075 0.555 RESID 193 (D): CA 54.540 54.540 54.731 -0.191 RESID 193 (D): CB 41.410 41.410 43.398 -1.988 RESID 193 (D): H 8.310 8.310 8.218 0.092 RESID 194 (V): N 119.580 119.580 120.816 -1.236 RESID 194 (V): C 174.950 174.950 173.798 1.152 RESID 194 (V): CA 61.770 61.770 62.003 -0.233 RESID 194 (V): CB 33.680 33.680 34.552 -0.872 RESID 194 (V): H 7.890 7.890 7.866 0.024 RESID 195 (D): N 125.660 125.660 127.749 -2.089 RESID 195 (D): C 174.290 174.290 173.540 0.750 RESID 195 (D): CA 51.940 51.940 52.639 -0.699 RESID 195 (D): CB 40.950 40.950 41.712 -0.762 RESID 195 (D): H 8.410 8.410 8.451 -0.041 RESID 198 (V): C 173.940 173.940 174.953 -1.013 RESID 198 (V): CA 61.270 61.270 61.503 -0.233 RESID 198 (V): CB 35.910 35.910 32.609 3.301 RESID 199 (Y): N 123.780 123.780 126.373 -2.593 RESID 199 (Y): C 174.150 174.150 174.523 -0.373 RESID 199 (Y): CA 56.220 56.220 56.904 -0.684 RESID 199 (Y): CB 41.660 41.660 42.069 -0.409 RESID 199 (Y): H 8.540 8.540 8.419 0.121 RESID 200 (M): N 123.920 123.920 123.752 0.168 RESID 200 (M): C 173.810 173.810 174.650 -0.840 RESID 200 (M): CA 54.710 54.710 54.285 0.424 RESID 200 (M): CB 37.110 37.110 34.647 2.463 RESID 200 (M): H 9.130 9.130 8.269 0.861 RESID 201 (I): N 123.670 123.670 120.694 2.976 RESID 201 (I): C 174.030 174.030 174.222 -0.192 RESID 201 (I): CA 59.820 59.820 58.813 1.007 RESID 201 (I): CB 41.720 41.720 40.075 1.645 RESID 201 (I): H 8.030 8.030 8.002 0.028 RESID 202 (G): N 112.910 112.910 111.806 1.104 RESID 202 (G): C 170.280 170.280 171.788 -1.508 RESID 202 (G): CA 46.800 46.800 44.475 2.325 RESID 202 (G): H 8.580 8.580 7.834 0.746 RESID 203 (F): N 116.240 116.240 115.239 1.001 RESID 203 (F): C 173.940 173.940 173.839 0.101 RESID 203 (F): CA 55.890 55.890 54.352 1.538 RESID 203 (F): CB 45.060 45.060 41.420 3.640 RESID 203 (F): H 8.620 8.620 7.259 1.361 RESID 204 (G): N 105.610 105.610 105.431 0.179 RESID 204 (G): C 171.190 171.190 172.104 -0.914 RESID 204 (G): CA 46.720 46.720 44.012 2.708 RESID 204 (G): H 8.960 8.960 8.822 0.138 RESID 205 (Y): N 121.160 121.160 117.467 3.693 RESID 205 (Y): C 173.030 173.030 174.159 -1.129 RESID 205 (Y): CA 57.190 57.190 57.605 -0.415 RESID 205 (Y): CB 44.400 44.400 43.817 0.583 RESID 205 (Y): H 9.380 9.380 8.851 0.529 RESID 206 (K): N 126.970 126.970 122.668 4.302 RESID 206 (K): C 174.210 174.210 175.173 -0.963 RESID 206 (K): CA 54.770 54.770 55.652 -0.882 RESID 206 (K): CB 34.440 34.440 33.309 1.131 RESID 206 (K): H 8.380 8.380 8.574 -0.194 RESID 207 (F): N 126.330 126.330 126.245 0.085 RESID 207 (F): C 175.020 175.020 174.861 0.159 RESID 207 (F): CA 58.170 58.170 57.434 0.737 RESID 207 (F): CB 40.920 40.920 41.187 -0.267 RESID 207 (F): H 9.290 9.290 8.383 0.907 RESID 208 (L): N 122.740 122.740 124.252 -1.512 RESID 208 (L): C 176.510 176.510 176.850 -0.340 RESID 208 (L): CA 54.910 54.910 55.091 -0.181 RESID 208 (L): CB 43.830 43.830 42.890 0.940 RESID 208 (L): H 8.310 8.310 8.219 0.091 N HA C CA CB H RESID 3 (K): -2.297 ----- -1.361 0.869 0.008 0.717 RESID 4 (A): -2.710 ----- 0.335 1.118 -0.280 0.329 RESID 5 (G): 0.497 ----- 0.145 0.534 ----- 1.123 RESID 6 (D): 0.474 ----- -0.669 0.944 -0.343 0.136 RESID 7 (F): -3.160 ----- -0.368 -2.168 1.414 -0.658 RESID 8 (I): 1.817 ----- -0.368 2.221 0.691 0.527 RESID 9 (I): 5.550 ----- -0.864 -0.002 -0.291 -0.169 RESID 10 (R): 2.661 ----- 0.144 -0.865 -3.302 1.035 RESID 11 (G): -3.630 ----- -0.141 1.122 ----- 0.401 RESID 12 (G): 0.350 ----- -0.132 2.953 ----- -0.155 RESID 13 (F): 0.283 ----- 0.676 -0.532 -2.590 0.785 RESID 14 (A): 1.145 ----- -0.395 -0.975 0.241 0.803 RESID 15 (T): -0.589 ----- ----- -1.612 1.695 1.097 RESID 18 (P): ----- ----- 0.462 0.926 -0.112 ----- RESID 19 (D): -1.771 ----- -0.888 -1.022 0.449 -0.220 RESID 20 (D): 3.307 ----- 0.591 -0.313 0.160 0.217 RESID 21 (S): 2.912 ----- 1.188 0.312 0.077 0.380 RESID 22 (S): -1.242 ----- 0.212 0.857 -0.405 -0.355 RESID 23 (S): -1.495 ----- 0.590 1.146 -0.265 0.091 RESID 24 (D): 0.262 ----- 0.136 0.077 -0.502 -0.249 RESID 25 (I): 6.201 ----- 0.422 0.583 0.190 -0.275 RESID 26 (K): 2.757 ----- 0.395 0.354 0.245 -0.189 RESID 27 (L): -1.745 ----- -0.636 -0.481 0.559 -0.410 RESID 28 (D): 0.626 ----- 0.726 0.266 0.271 0.149 RESID 29 (G): -0.681 ----- 1.550 1.480 ----- 0.019 RESID 30 (A): -2.253 ----- 1.214 0.976 -1.206 -0.218 RESID 31 (K): -5.509 ----- 1.002 0.873 0.494 -0.510 RESID 32 (Q): -1.867 ----- -0.303 0.717 -0.702 -0.541 RESID 33 (R): -2.465 ----- -0.266 -0.673 0.172 -0.823 RESID 34 (G): 4.884 ----- -0.221 0.448 ----- 0.086 RESID 35 (T): 0.764 ----- -0.318 -0.772 -0.249 -0.045 RESID 36 (K): 1.530 ----- 0.825 1.146 -1.036 0.539 RESID 37 (A): 3.223 ----- 1.096 0.721 0.160 -0.085 RESID 38 (T): -1.859 ----- -0.838 -0.040 1.210 0.220 RESID 39 (V): -1.832 ----- 0.248 0.044 0.631 -0.620 RESID 40 (D): 3.783 ----- 0.180 -0.078 0.201 0.309 RESID 41 (S): -1.610 ----- 0.274 0.352 0.411 -0.311 RESID 42 (D): 1.262 ----- 1.173 -0.223 1.141 -0.065 RESID 43 (T): 1.417 ----- 0.789 1.427 1.113 -0.136 RESID 44 (Q): 0.760 ----- -0.764 -0.026 -0.378 0.920 RESID 45 (L): 1.929 ----- -1.232 -1.302 -0.566 0.397 RESID 46 (G): 2.958 ----- -1.384 0.137 ----- 0.359 RESID 47 (L): -5.442 ----- 0.472 -0.348 1.335 -0.414 RESID 48 (T): -4.445 ----- -0.516 -1.117 0.563 0.159 RESID 49 (F): -3.130 ----- -0.549 -1.404 2.253 0.027 RESID 50 (T): 0.014 ----- 0.044 1.152 4.231 0.730 RESID 51 (Y): -0.151 ----- -1.003 0.320 3.046 -0.110 RESID 52 (M): 4.790 ----- -0.546 -4.694 -4.823 -0.319 RESID 53 (F): -0.554 ----- -0.299 -0.121 -1.599 -0.570 RESID 54 (A): -1.938 ----- -0.915 -2.139 3.559 -0.218 RESID 55 (D): 0.050 ----- -0.702 4.448 1.073 -0.100 RESID 56 (K): -8.113 ----- -0.149 -1.380 1.299 0.112 RESID 57 (W): -7.270 ----- -1.921 -3.294 1.927 -1.383 RESID 58 (G): 0.600 ----- 0.750 -0.721 ----- 0.746 RESID 59 (V): 3.300 ----- -0.230 -0.154 0.248 0.811 RESID 60 (E): 4.098 ----- -0.221 -1.069 0.535 1.252 RESID 61 (L): 5.674 ----- -0.466 -0.261 0.540 0.605 RESID 62 (V): 8.734 ----- -0.304 1.518 0.919 0.909 RESID 63 (A): 1.177 ----- -0.730 -0.748 0.742 0.664 RESID 64 (A): -5.878 ----- -0.700 1.123 1.633 -0.269 RESID 65 (T): 1.092 ----- -1.276 -0.210 2.839 0.398 RESID 66 (P): ----- ----- 0.441 1.078 0.168 ----- RESID 67 (F): -1.594 ----- 0.984 1.504 0.620 -0.039 RESID 68 (N): -5.718 ----- 1.021 1.203 -1.409 0.004 RESID 69 (H): 1.409 ----- -1.778 -0.785 -0.907 -0.175 RESID 70 (Q): -0.280 ----- 0.464 0.376 1.881 -0.169 RESID 71 (V): -2.160 ----- 0.369 0.625 1.610 -0.173 RESID 72 (D): -2.064 ----- -0.133 -0.960 -0.430 -0.586 RESID 73 (V): 2.305 ----- 0.983 0.147 -0.629 -0.020 RESID 74 (K): 0.145 ----- 0.296 0.366 1.092 0.246 RESID 75 (G): -1.783 ----- 0.255 0.604 ----- -0.382 RESID 76 (L): -2.139 ----- 0.263 0.875 3.189 -0.398 RESID 77 (G): -3.122 ----- 0.030 0.922 ----- 0.241 RESID 78 (P): ----- ----- 1.071 1.007 -0.211 ----- RESID 79 (G): 1.798 ----- 1.298 0.895 ----- 0.004 RESID 80 (L): -0.658 ----- 1.322 1.279 -1.585 0.141 RESID 81 (D): -0.851 ----- 1.295 -1.527 -0.106 -0.804 RESID 82 (G): -2.854 ----- -0.133 1.448 ----- 0.300 RESID 83 (K): 1.039 ----- 0.042 -0.025 0.100 -0.334 RESID 84 (L): 2.740 ----- 2.214 1.210 0.022 0.531 RESID 85 (A): -3.462 ----- 0.118 1.406 -1.222 -0.045 RESID 86 (D): -1.330 ----- -0.029 0.129 -0.179 -0.281 RESID 87 (I): 1.083 ----- -0.010 -0.761 0.346 -0.479 RESID 88 (K): 3.783 ----- -0.521 0.632 -0.366 0.160 RESID 89 (Q): -1.102 ----- -0.950 -0.072 -0.023 -0.331 RESID 90 (L): 5.548 ----- -0.510 -0.805 0.704 0.042 RESID 92 (P): ----- ----- -2.724 0.741 -0.626 ----- RESID 93 (T): 0.389 ----- -2.447 -0.465 2.929 -0.038 RESID 94 (L): 1.774 ----- 0.102 -0.977 2.030 0.040 RESID 95 (L): 4.442 ----- 0.349 0.977 -0.665 1.584 RESID 96 (L): 2.372 ----- -0.288 0.423 -1.107 -0.392 RESID 97 (Q): 1.566 ----- 0.571 0.318 5.537 0.519 RESID 98 (Y): -1.265 ----- 0.104 -1.093 -0.646 -0.029 RESID 99 (Y): 3.281 ----- 0.404 -0.981 1.204 0.719 RESID 100 (P): ----- ----- 1.506 -0.130 0.060 ----- RESID 101 (M): -1.812 ----- 2.709 -0.958 -2.410 1.311 RESID 102 (G): 10.090 ----- 0.620 1.752 ----- 1.158 RESID 103 (G): 2.140 ----- -0.260 1.392 ----- 1.112 RESID 104 (T): -3.655 ----- 0.299 0.566 1.947 -0.447 RESID 105 (N): ----- ----- 0.636 -0.199 -0.492 ----- RESID 106 (S): -2.189 ----- 1.785 1.483 -0.090 0.021 RESID 107 (A): 7.345 ----- -1.407 1.160 -0.500 0.384 RESID 108 (F): -0.099 ----- -0.122 -0.235 0.615 -0.306 RESID 109 (Q): 5.048 ----- -1.645 -0.714 -2.429 0.300 RESID 110 (P): ----- ----- -1.209 -1.449 0.972 ----- RESID 111 (Y): -2.278 ----- -1.090 -1.521 -2.926 0.392 RESID 112 (G): -9.729 ----- -0.939 -0.420 ----- -0.361 RESID 113 (G): -4.390 ----- -0.445 2.784 ----- 0.772 RESID 114 (L): -4.493 ----- -0.054 -0.252 1.456 -0.076 RESID 115 (G): -0.426 ----- -1.193 2.971 ----- 1.407 RESID 116 (V): -3.984 ----- 0.149 -1.925 2.297 1.005 RESID 117 (N): -2.541 ----- ----- -0.655 1.843 0.914 RESID 119 (T): ----- ----- 0.165 1.493 0.765 ----- RESID 120 (T): -2.796 ----- 0.867 -0.723 1.439 -0.897 RESID 121 (F): -1.635 ----- 0.753 2.349 1.144 -0.321 RESID 122 (F): ----- ----- -0.241 -0.688 0.712 ----- RESID 123 (D): -1.081 ----- -0.223 -0.624 0.504 -0.753 RESID 124 (E): 2.851 ----- -1.478 -0.278 0.128 -0.184 RESID 125 (D): -0.398 ----- -1.867 -1.141 0.341 -0.365 RESID 126 (L): 2.892 ----- -0.059 -0.542 0.384 -0.106 RESID 127 (A): 2.486 ----- 0.582 -0.030 -0.159 0.545 RESID 128 (S): -0.635 ----- 2.063 1.823 0.512 0.248 RESID 129 (N): -2.342 ----- 0.289 1.419 -1.565 -0.363 RESID 130 (R): -2.721 ----- 0.988 1.955 0.885 -0.522 RESID 131 (K): -1.154 ----- 1.314 0.153 0.670 -0.476 RESID 132 (A): 1.066 ----- 0.848 1.073 0.092 -0.315 RESID 133 (Q): -0.419 ----- 0.480 1.074 -0.906 0.030 RESID 134 (G): 0.428 ----- 0.829 0.808 ----- -0.116 RESID 135 (F): 1.139 ----- 0.965 0.865 -1.317 -0.042 RESID 136 (S): -3.337 ----- 0.037 0.408 0.862 -0.354 RESID 137 (S): -4.576 ----- -0.172 0.495 0.551 -0.860 RESID 138 (M): 2.320 ----- 0.753 0.929 -2.127 0.282 RESID 139 (K): -0.493 ----- 0.903 0.473 1.331 -0.260 RESID 140 (L): -1.375 ----- 1.280 0.941 0.041 -0.537 RESID 141 (Q): -5.278 ----- 0.322 0.454 -0.906 -0.311 RESID 142 (D): -2.908 ----- -0.692 -0.237 0.026 -0.526 RESID 143 (S): 2.014 ----- 0.462 0.492 0.606 -0.057 RESID 144 (W): -0.022 ----- -0.291 -0.366 -0.056 -0.336 RESID 145 (G): -0.154 ----- -0.149 0.706 ----- 0.877 RESID 148 (G): ----- ----- -0.407 -1.313 ----- ----- RESID 149 (E): 0.075 ----- 0.238 0.484 2.525 -0.291 RESID 150 (L): 2.454 ----- -0.729 0.995 2.597 0.346 RESID 151 (G): -1.746 ----- -1.575 2.320 ----- -0.527 RESID 152 (F): -8.491 ----- -2.678 0.698 0.672 -0.045 RESID 153 (D): -5.610 ----- 2.034 -1.627 1.400 -0.956 RESID 154 (Y): 0.081 ----- 1.635 -0.331 0.002 1.334 RESID 155 (M): -1.511 ----- -0.094 -2.245 -4.328 0.101 RESID 156 (L): -1.046 ----- 0.582 0.843 -0.419 0.641 RESID 157 (N): -1.399 ----- -3.637 -3.671 1.171 -0.019 RESID 158 (E): -7.122 ----- -0.677 1.006 -0.373 0.286 RESID 159 (H): -4.610 ----- -1.113 2.387 3.364 0.288 RESID 160 (A): 1.752 ----- 0.623 -2.445 4.249 0.600 RESID 161 (L): -1.546 ----- -0.243 0.240 -1.214 0.757 RESID 162 (F): -1.086 ----- -1.218 -0.824 0.314 0.567 RESID 163 (N): 4.739 ----- -1.505 0.346 4.011 -0.624 RESID 164 (M): 1.873 ----- -0.988 0.926 0.164 -1.032 RESID 165 (A): -3.160 ----- -1.038 1.448 0.017 -0.413 RESID 166 (V): 2.094 ----- -2.071 -0.965 -0.290 0.610 RESID 171 (I): ----- ----- 1.125 0.156 1.673 ----- RESID 172 (D): 4.066 ----- 0.910 0.266 -0.432 0.411 RESID 173 (T): 1.387 ----- 1.378 0.195 0.361 0.426 RESID 174 (K): 0.961 ----- -0.651 0.248 -0.722 -0.094 RESID 175 (A): 1.401 ----- 0.637 1.328 -0.248 0.269 RESID 176 (S): 0.218 ----- -0.977 -0.214 1.095 -0.470 RESID 177 (I): -0.035 ----- 0.132 0.569 0.706 0.319 RESID 178 (N): 4.865 ----- 4.120 1.680 2.553 -0.710 RESID 180 (P): ----- ----- 1.208 0.990 0.269 ----- RESID 181 (S): -3.969 ----- 0.564 0.775 -0.319 -0.197 RESID 182 (A): 0.703 ----- 1.186 0.726 1.401 -0.145 RESID 183 (L): -2.348 ----- -0.347 0.981 -0.348 -0.013 RESID 184 (G): 0.588 ----- 0.213 0.619 ----- -0.165 RESID 185 (V): -0.573 ----- 0.307 0.619 0.296 -0.465 RESID 186 (N): 3.997 ----- 0.834 -0.515 0.492 0.211 RESID 187 (K): 2.056 ----- 1.413 1.042 -0.343 -0.205 RESID 188 (T): 2.101 ----- 0.896 -0.858 2.049 -0.600 RESID 189 (K): 0.063 ----- 0.979 0.911 -1.427 0.008 RESID 190 (V): 3.143 ----- 0.572 1.683 -0.538 -0.256 RESID 191 (D): 3.427 ----- -0.794 -0.830 -0.552 -0.282 RESID 192 (V): 0.246 ----- -0.635 -0.968 0.453 -0.198 RESID 193 (D): 6.369 ----- 0.555 -0.191 -1.988 0.092 RESID 194 (V): -1.236 ----- 1.152 -0.233 -0.872 0.024 RESID 195 (D): -2.089 ----- 0.750 -0.699 -0.762 -0.041 RESID 198 (V): ----- ----- -1.013 -0.233 3.301 ----- RESID 199 (Y): -2.593 ----- -0.373 -0.684 -0.409 0.121 RESID 200 (M): 0.168 ----- -0.840 0.424 2.463 0.861 RESID 201 (I): 2.976 ----- -0.192 1.007 1.645 0.028 RESID 202 (G): 1.104 ----- -1.508 2.325 ----- 0.746 RESID 203 (F): 1.001 ----- 0.101 1.538 3.640 1.361 RESID 204 (G): 0.179 ----- -0.914 2.708 ----- 0.138 RESID 205 (Y): 3.693 ----- -1.129 -0.415 0.583 0.529 RESID 206 (K): 4.302 ----- -0.963 -0.882 1.131 -0.194 RESID 207 (F): 0.085 ----- 0.159 0.737 -0.267 0.907 RESID 208 (L): -1.512 ----- -0.340 -0.181 0.940 0.091 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 180 Average Difference: 0.034 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 192 Average Difference: -0.017 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 193 Average Difference: -0.217 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 170 Average Difference: -0.382 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 180 Average Difference: -0.075 +/- 0.537 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 173.862 1.448 RESID 3 (K): N 122.080 122.080 121.460 0.620 RESID 3 (K): C 173.490 173.490 174.747 -1.257 RESID 3 (K): CA 55.050 55.050 55.874 -0.824 RESID 3 (K): CB 35.380 35.380 35.480 -0.100 RESID 3 (K): H 8.620 8.620 8.526 0.094 RESID 4 (A): N 120.860 120.860 123.710 -2.850 RESID 4 (A): C 178.190 178.190 177.687 0.503 RESID 4 (A): CA 53.480 53.480 52.167 1.313 RESID 4 (A): CB 18.140 18.140 18.901 -0.761 RESID 4 (A): H 8.580 8.580 8.509 0.071 RESID 5 (G): N 112.890 112.890 112.799 0.091 RESID 5 (G): C 173.830 173.830 173.577 0.253 RESID 5 (G): CA 44.880 44.880 44.272 0.608 RESID 5 (G): H 9.210 9.210 8.244 0.966 RESID 6 (D): N 121.590 121.590 120.780 0.810 RESID 6 (D): C 174.380 174.380 175.028 -0.648 RESID 6 (D): CA 55.790 55.790 55.184 0.605 RESID 6 (D): CB 41.760 41.760 42.200 -0.440 RESID 6 (D): H 7.620 7.620 7.423 0.197 RESID 7 (F): N 120.860 120.860 121.164 -0.304 RESID 7 (F): C 174.050 174.050 174.475 -0.425 RESID 7 (F): CA 56.110 56.110 58.091 -1.981 RESID 7 (F): CB 42.550 42.550 39.985 2.565 RESID 7 (F): H 8.250 8.250 8.858 -0.608 RESID 8 (I): N 127.950 127.950 122.854 5.096 RESID 8 (I): C 174.000 174.000 174.193 -0.193 RESID 8 (I): CA 61.160 61.160 58.823 2.337 RESID 8 (I): CB 42.660 42.660 39.796 2.864 RESID 8 (I): H 9.230 9.230 7.664 1.566 RESID 9 (I): N 125.380 125.380 126.502 -1.122 RESID 9 (I): C 173.630 173.630 174.750 -1.120 RESID 9 (I): CA 59.600 59.600 60.292 -0.692 RESID 9 (I): CB 41.180 41.180 41.553 -0.373 RESID 9 (I): H 8.580 8.580 8.091 0.489 RESID 10 (R): N 124.950 124.950 124.509 0.441 RESID 10 (R): C 175.030 175.030 173.946 1.084 RESID 10 (R): CA 53.920 53.920 54.620 -0.700 RESID 10 (R): CB 31.880 31.880 35.283 -3.403 RESID 10 (R): H 9.230 9.230 8.825 0.405 RESID 11 (G): N 105.650 105.650 108.542 -2.892 RESID 11 (G): C 172.090 172.090 171.430 0.660 RESID 11 (G): CA 44.460 44.460 45.421 -0.961 RESID 11 (G): H 8.780 8.780 8.518 0.262 RESID 12 (G): N 107.800 107.800 108.368 -0.568 RESID 12 (G): C 171.460 171.460 171.255 0.205 RESID 12 (G): CA 46.630 46.630 44.902 1.728 RESID 12 (G): H 8.510 8.510 8.356 0.154 RESID 13 (F): N 119.900 119.900 116.992 2.908 RESID 13 (F): C 174.190 174.190 173.808 0.382 RESID 13 (F): CA 56.340 56.340 56.657 -0.317 RESID 13 (F): CB 41.090 41.090 43.843 -2.753 RESID 13 (F): H 8.610 8.610 8.728 -0.118 RESID 14 (A): N 128.030 128.030 122.504 5.526 RESID 14 (A): C 176.560 176.560 176.999 -0.439 RESID 14 (A): CA 49.940 49.940 50.761 -0.821 RESID 14 (A): CB 20.360 20.360 21.226 -0.866 RESID 14 (A): H 9.220 9.220 9.013 0.207 RESID 15 (T): N 118.620 118.620 121.692 -3.072 RESID 15 (T): CA 61.440 61.440 62.077 -0.637 RESID 15 (T): CB 71.370 71.370 69.462 1.908 RESID 15 (T): H 9.220 9.220 8.353 0.867 RESID 18 (P): C 176.690 176.690 176.358 0.332 RESID 18 (P): CA 63.610 63.610 63.885 -0.275 RESID 18 (P): CB 32.440 32.440 32.238 0.202 RESID 19 (D): N 120.320 120.320 116.217 4.103 RESID 19 (D): C 175.950 175.950 175.263 0.687 RESID 19 (D): CA 54.710 54.710 52.893 1.817 RESID 19 (D): CB 41.450 41.450 43.668 -2.218 RESID 19 (D): H 8.330 8.330 7.495 0.835 RESID 20 (D): N 121.990 121.990 119.050 2.940 RESID 20 (D): C 176.760 176.760 176.666 0.094 RESID 20 (D): CA 54.470 54.470 55.880 -1.410 RESID 20 (D): CB 41.310 41.310 41.309 0.001 RESID 20 (D): H 8.240 8.240 8.368 -0.128 RESID 21 (S): N 117.050 117.050 111.799 5.251 RESID 21 (S): C 175.170 175.170 174.305 0.865 RESID 21 (S): CA 59.490 59.490 58.347 1.143 RESID 21 (S): CB 64.080 64.080 64.464 -0.384 RESID 21 (S): H 8.360 8.360 7.604 0.756 RESID 22 (S): N 117.820 117.820 117.201 0.619 RESID 22 (S): C 174.940 174.940 173.184 1.756 RESID 22 (S): CA 59.160 59.160 59.309 -0.149 RESID 22 (S): CB 64.110 64.110 62.708 1.402 RESID 22 (S): H 8.310 8.310 8.544 -0.234 RESID 23 (S): N 117.660 117.660 115.183 2.477 RESID 23 (S): C 174.340 174.340 172.675 1.665 RESID 23 (S): CA 59.050 59.050 57.560 1.490 RESID 23 (S): CB 64.210 64.210 65.239 -1.029 RESID 23 (S): H 8.120 8.120 7.721 0.399 RESID 24 (D): N 122.590 122.590 121.094 1.496 RESID 24 (D): C 176.250 176.250 175.634 0.616 RESID 24 (D): CA 54.910 54.910 53.747 1.163 RESID 24 (D): CB 41.270 41.270 41.697 -0.427 RESID 24 (D): H 8.230 8.230 8.526 -0.296 RESID 25 (I): N 120.650 120.650 122.225 -1.575 RESID 25 (I): C 176.190 176.190 174.815 1.375 RESID 25 (I): CA 61.880 61.880 60.914 0.966 RESID 25 (I): CB 38.730 38.730 37.395 1.335 RESID 25 (I): H 7.860 7.860 8.522 -0.662 RESID 26 (K): N 124.420 124.420 121.012 3.408 RESID 26 (K): C 176.640 176.640 175.420 1.220 RESID 26 (K): CA 56.520 56.520 55.675 0.845 RESID 26 (K): CB 32.890 32.890 34.786 -1.896 RESID 26 (K): H 8.140 8.140 7.396 0.744 RESID 27 (L): N 123.120 123.120 121.308 1.812 RESID 27 (L): C 177.110 177.110 175.281 1.829 RESID 27 (L): CA 55.590 55.590 56.310 -0.720 RESID 27 (L): CB 42.500 42.500 42.125 0.375 RESID 27 (L): H 8.080 8.080 8.486 -0.406 RESID 28 (D): N 120.850 120.850 116.515 4.335 RESID 28 (D): C 176.960 176.960 175.224 1.736 RESID 28 (D): CA 54.800 54.800 55.209 -0.409 RESID 28 (D): CB 41.380 41.380 40.729 0.651 RESID 28 (D): H 8.180 8.180 8.366 -0.186 RESID 29 (G): N 109.800 109.800 105.760 4.040 RESID 29 (G): C 174.370 174.370 174.590 -0.220 RESID 29 (G): CA 46.150 46.150 45.081 1.069 RESID 29 (G): H 8.230 8.230 8.695 -0.465 RESID 30 (A): N 123.880 123.880 122.390 1.490 RESID 30 (A): C 178.040 178.040 176.971 1.069 RESID 30 (A): CA 53.140 53.140 52.222 0.918 RESID 30 (A): CB 19.350 19.350 17.155 2.195 RESID 30 (A): H 8.040 8.040 8.093 -0.053 RESID 31 (K): N 119.800 119.800 119.721 0.079 RESID 31 (K): C 176.770 176.770 176.756 0.014 RESID 31 (K): CA 56.870 56.870 55.913 0.957 RESID 31 (K): CB 32.980 32.980 33.398 -0.418 RESID 31 (K): H 8.060 8.060 7.872 0.188 RESID 32 (Q): N 120.930 120.930 120.715 0.215 RESID 32 (Q): C 176.000 176.000 175.798 0.202 RESID 32 (Q): CA 56.280 56.280 56.941 -0.661 RESID 32 (Q): CB 29.580 29.580 29.321 0.259 RESID 32 (Q): H 8.170 8.170 8.495 -0.325 RESID 33 (R): N 122.370 122.370 121.555 0.815 RESID 33 (R): C 176.820 176.820 174.780 2.040 RESID 33 (R): CA 56.680 56.680 56.229 0.451 RESID 33 (R): CB 31.040 31.040 30.006 1.034 RESID 33 (R): H 8.270 8.270 8.696 -0.426 RESID 34 (G): N 110.210 110.210 112.607 -2.397 RESID 34 (G): C 174.280 174.280 173.702 0.578 RESID 34 (G): CA 45.770 45.770 44.452 1.318 RESID 34 (G): H 8.360 8.360 8.519 -0.159 RESID 35 (T): N 114.100 114.100 112.188 1.912 RESID 35 (T): C 174.550 174.550 173.837 0.713 RESID 35 (T): CA 62.140 62.140 63.051 -0.911 RESID 35 (T): CB 70.330 70.330 68.306 2.024 RESID 35 (T): H 7.970 7.970 8.139 -0.169 RESID 36 (K): N 123.850 123.850 118.332 5.518 RESID 36 (K): C 176.040 176.040 176.881 -0.841 RESID 36 (K): CA 56.600 56.600 56.368 0.232 RESID 36 (K): CB 33.280 33.280 33.209 0.071 RESID 36 (K): H 8.230 8.230 7.895 0.335 RESID 37 (A): N 125.650 125.650 127.138 -1.488 RESID 37 (A): C 177.570 177.570 177.182 0.388 RESID 37 (A): CA 52.860 52.860 53.092 -0.232 RESID 37 (A): CB 19.610 19.610 18.862 0.748 RESID 37 (A): H 8.290 8.290 8.508 -0.218 RESID 38 (T): N 113.350 113.350 111.639 1.711 RESID 38 (T): C 174.540 174.540 173.669 0.871 RESID 38 (T): CA 62.010 62.010 63.054 -1.044 RESID 38 (T): CB 70.350 70.350 68.013 2.337 RESID 38 (T): H 7.970 7.970 8.099 -0.129 RESID 39 (V): N 120.790 120.790 121.939 -1.149 RESID 39 (V): C 175.620 175.620 176.494 -0.874 RESID 39 (V): CA 62.470 62.470 62.810 -0.340 RESID 39 (V): CB 32.940 32.940 32.540 0.400 RESID 39 (V): H 8.020 8.020 8.198 -0.178 RESID 40 (D): N 123.690 123.690 120.538 3.152 RESID 40 (D): C 176.190 176.190 176.158 0.032 RESID 40 (D): CA 54.780 54.780 54.766 0.014 RESID 40 (D): CB 41.590 41.590 40.649 0.941 RESID 40 (D): H 8.310 8.310 8.517 -0.207 RESID 41 (S): N 115.470 115.470 115.142 0.328 RESID 41 (S): C 174.170 174.170 174.283 -0.113 RESID 41 (S): CA 59.000 59.000 58.436 0.564 RESID 41 (S): CB 64.420 64.420 64.107 0.313 RESID 41 (S): H 8.130 8.130 7.885 0.245 RESID 42 (D): N 122.430 122.430 121.663 0.767 RESID 42 (D): C 175.740 175.740 175.162 0.578 RESID 42 (D): CA 54.780 54.780 53.925 0.855 RESID 42 (D): CB 41.620 41.620 42.444 -0.824 RESID 42 (D): H 8.410 8.410 8.168 0.242 RESID 43 (T): N 117.580 117.580 116.566 1.014 RESID 43 (T): C 173.630 173.630 173.727 -0.097 RESID 43 (T): CA 63.120 63.120 61.241 1.879 RESID 43 (T): CB 70.650 70.650 70.400 0.250 RESID 43 (T): H 8.010 8.010 8.392 -0.382 RESID 44 (Q): N 125.420 125.420 124.444 0.976 RESID 44 (Q): C 174.080 174.080 175.021 -0.941 RESID 44 (Q): CA 55.110 55.110 55.008 0.102 RESID 44 (Q): CB 31.570 31.570 29.694 1.876 RESID 44 (Q): H 9.260 9.260 8.698 0.562 RESID 45 (L): N 124.190 124.190 127.779 -3.589 RESID 45 (L): C 175.970 175.970 176.195 -0.225 RESID 45 (L): CA 54.690 54.690 55.524 -0.834 RESID 45 (L): CB 42.270 42.270 43.041 -0.771 RESID 45 (L): H 8.550 8.550 8.467 0.083 RESID 46 (G): N 113.310 113.310 114.937 -1.627 RESID 46 (G): C 171.180 171.180 172.622 -1.442 RESID 46 (G): CA 44.400 44.400 43.886 0.514 RESID 46 (G): H 8.810 8.810 8.657 0.153 RESID 47 (L): N 123.890 123.890 128.065 -4.175 RESID 47 (L): C 175.400 175.400 175.941 -0.541 RESID 47 (L): CA 53.750 53.750 54.206 -0.457 RESID 47 (L): CB 46.800 46.800 44.431 2.369 RESID 47 (L): H 8.590 8.590 8.448 0.142 RESID 48 (T): N 111.210 111.210 118.453 -7.243 RESID 48 (T): C 172.520 172.520 172.890 -0.370 RESID 48 (T): CA 58.950 58.950 61.193 -2.243 RESID 48 (T): CB 72.360 72.360 71.647 0.713 RESID 48 (T): H 8.620 8.620 9.030 -0.410 RESID 49 (F): N 118.810 118.810 126.753 -7.943 RESID 49 (F): C 174.700 174.700 174.659 0.041 RESID 49 (F): CA 55.080 55.080 56.520 -1.440 RESID 49 (F): CB 42.360 42.360 42.429 -0.069 RESID 49 (F): H 8.410 8.410 8.436 -0.026 RESID 50 (T): N 121.230 121.230 124.343 -3.113 RESID 50 (T): C 173.250 173.250 172.855 0.395 RESID 50 (T): CA 62.740 62.740 61.850 0.890 RESID 50 (T): CB 73.740 73.740 69.942 3.799 RESID 50 (T): H 9.330 9.330 8.287 1.043 RESID 51 (Y): N 126.010 126.010 127.301 -1.291 RESID 51 (Y): C 174.850 174.850 175.456 -0.606 RESID 51 (Y): CA 56.240 56.240 57.188 -0.948 RESID 51 (Y): CB 41.630 41.630 39.295 2.335 RESID 51 (Y): H 9.150 9.150 9.288 -0.138 RESID 52 (M): N 127.390 127.390 124.653 2.737 RESID 52 (M): C 174.490 174.490 174.462 0.028 RESID 52 (M): CA 52.450 52.450 56.234 -3.784 RESID 52 (M): CB 28.590 28.590 33.041 -4.451 RESID 52 (M): H 7.950 7.950 8.101 -0.151 RESID 53 (F): N 123.830 123.830 126.861 -3.031 RESID 53 (F): C 173.720 173.720 173.875 -0.155 RESID 53 (F): CA 57.110 57.110 56.327 0.783 RESID 53 (F): CB 39.420 39.420 41.220 -1.800 RESID 53 (F): H 7.720 7.720 8.071 -0.351 RESID 54 (A): N 125.650 125.650 128.327 -2.677 RESID 54 (A): C 175.020 175.020 176.325 -1.305 RESID 54 (A): CA 50.740 50.740 53.068 -2.328 RESID 54 (A): CB 22.700 22.700 18.801 3.899 RESID 54 (A): H 8.360 8.360 8.243 0.117 RESID 55 (D): N 118.790 118.790 121.494 -2.704 RESID 55 (D): C 174.780 174.780 175.689 -0.909 RESID 55 (D): CA 58.590 58.590 54.291 4.299 RESID 55 (D): CB 40.430 40.430 40.219 0.211 RESID 55 (D): H 8.590 8.590 8.426 0.164 RESID 56 (K): N 106.200 106.200 115.824 -9.624 RESID 56 (K): C 174.940 174.940 175.334 -0.394 RESID 56 (K): CA 55.260 55.260 56.275 -1.015 RESID 56 (K): CB 34.510 34.510 34.527 -0.017 RESID 56 (K): H 7.260 7.260 7.068 0.192 RESID 57 (W): N 115.680 115.680 121.754 -6.074 RESID 57 (W): C 173.940 173.940 175.595 -1.655 RESID 57 (W): CA 55.410 55.410 57.268 -1.858 RESID 57 (W): CB 34.470 34.470 31.248 3.222 RESID 57 (W): H 6.570 6.570 8.015 -1.445 RESID 58 (G): N 107.610 107.610 107.715 -0.105 RESID 58 (G): C 172.730 172.730 171.735 0.995 RESID 58 (G): CA 45.050 45.050 45.736 -0.687 RESID 58 (G): H 9.260 9.260 8.435 0.825 RESID 59 (V): N 118.130 118.130 117.913 0.217 RESID 59 (V): C 173.000 173.000 173.835 -0.835 RESID 59 (V): CA 59.950 59.950 60.098 -0.148 RESID 59 (V): CB 35.170 35.170 34.032 1.138 RESID 59 (V): H 9.030 9.030 8.090 0.940 RESID 60 (E): N 127.900 127.900 127.261 0.639 RESID 60 (E): C 174.470 174.470 174.542 -0.072 RESID 60 (E): CA 52.940 52.940 53.847 -0.908 RESID 60 (E): CB 35.100 35.100 34.227 0.873 RESID 60 (E): H 9.440 9.440 8.989 0.451 RESID 61 (L): N 127.410 127.410 125.164 2.246 RESID 61 (L): C 174.950 174.950 175.506 -0.556 RESID 61 (L): CA 53.390 53.390 54.291 -0.901 RESID 61 (L): CB 45.980 45.980 45.448 0.532 RESID 61 (L): H 8.740 8.740 8.398 0.342 RESID 62 (V): N 125.750 125.750 121.208 4.542 RESID 62 (V): C 173.960 173.960 174.060 -0.100 RESID 62 (V): CA 61.350 61.350 61.016 0.334 RESID 62 (V): CB 34.740 34.740 33.616 1.124 RESID 62 (V): H 8.790 8.790 8.501 0.289 RESID 63 (A): N 127.230 127.230 127.918 -0.688 RESID 63 (A): C 173.930 173.930 175.297 -1.367 RESID 63 (A): CA 51.140 51.140 50.814 0.326 RESID 63 (A): CB 22.500 22.500 22.639 -0.139 RESID 63 (A): H 8.740 8.740 8.587 0.153 RESID 64 (A): N 120.410 120.410 122.931 -2.521 RESID 64 (A): C 176.770 176.770 177.100 -0.330 RESID 64 (A): CA 51.420 51.420 50.345 1.075 RESID 64 (A): CB 22.590 22.590 21.886 0.704 RESID 64 (A): H 8.290 8.290 8.233 0.057 RESID 65 (T): N 116.130 116.130 114.629 1.501 RESID 65 (T): C 171.220 171.220 173.116 -1.896 RESID 65 (T): CA 58.860 58.860 60.386 -1.526 RESID 65 (T): CB 72.020 72.020 68.763 3.257 RESID 65 (T): H 8.760 8.760 8.351 0.409 RESID 66 (P): C 176.720 176.720 175.401 1.319 RESID 66 (P): CA 63.610 63.610 62.770 0.840 RESID 66 (P): CB 32.550 32.550 32.576 -0.026 RESID 67 (F): N 120.360 120.360 116.324 4.036 RESID 67 (F): C 175.480 175.480 174.825 0.655 RESID 67 (F): CA 58.840 58.840 57.630 1.210 RESID 67 (F): CB 40.170 40.170 39.856 0.314 RESID 67 (F): H 8.590 8.590 8.429 0.161 RESID 68 (N): N 119.030 119.030 119.803 -0.773 RESID 68 (N): C 174.740 174.740 175.700 -0.960 RESID 68 (N): CA 53.430 53.430 53.688 -0.258 RESID 68 (N): CB 39.420 39.420 39.184 0.236 RESID 68 (N): H 8.340 8.340 8.314 0.026 RESID 69 (H): N 119.590 119.590 118.788 0.802 RESID 69 (H): C 174.370 174.370 175.017 -0.647 RESID 69 (H): CA 55.950 55.950 56.430 -0.480 RESID 69 (H): CB 29.960 29.960 30.893 -0.933 RESID 69 (H): H 8.350 8.350 8.862 -0.512 RESID 70 (Q): N 121.980 121.980 119.335 2.645 RESID 70 (Q): C 175.740 175.740 174.149 1.591 RESID 70 (Q): CA 56.340 56.340 55.592 0.748 RESID 70 (Q): CB 29.660 29.660 31.154 -1.494 RESID 70 (Q): H 8.350 8.350 8.183 0.167 RESID 71 (V): N 120.530 120.530 123.506 -2.976 RESID 71 (V): C 175.500 175.500 173.727 1.773 RESID 71 (V): CA 62.540 62.540 62.141 0.400 RESID 71 (V): CB 33.090 33.090 32.746 0.344 RESID 71 (V): H 8.020 8.020 8.359 -0.339 RESID 72 (D): N 123.910 123.910 126.902 -2.992 RESID 72 (D): C 176.300 176.300 175.900 0.400 RESID 72 (D): CA 54.340 54.340 53.486 0.854 RESID 72 (D): CB 41.480 41.480 42.077 -0.597 RESID 72 (D): H 8.280 8.280 8.223 0.057 RESID 73 (V): N 120.580 120.580 117.469 3.111 RESID 73 (V): C 176.350 176.350 176.610 -0.260 RESID 73 (V): CA 62.970 62.970 63.330 -0.360 RESID 73 (V): CB 32.550 32.550 31.517 1.033 RESID 73 (V): H 7.960 7.960 8.245 -0.285 RESID 74 (K): N 123.620 123.620 122.779 0.841 RESID 74 (K): C 177.130 177.130 176.466 0.664 RESID 74 (K): CA 57.060 57.060 56.465 0.596 RESID 74 (K): CB 32.860 32.860 32.433 0.427 RESID 74 (K): H 8.230 8.230 7.907 0.323 RESID 75 (G): N 109.370 109.370 111.690 -2.320 RESID 75 (G): C 174.030 174.030 173.552 0.478 RESID 75 (G): CA 45.800 45.800 45.335 0.465 RESID 75 (G): H 8.160 8.160 8.729 -0.569 RESID 76 (L): N 121.660 121.660 122.417 -0.757 RESID 76 (L): C 177.410 177.410 176.203 1.207 RESID 76 (L): CA 55.410 55.410 55.279 0.132 RESID 76 (L): CB 42.790 42.790 42.562 0.228 RESID 76 (L): H 8.030 8.030 8.159 -0.129 RESID 77 (G): N 109.330 109.330 112.511 -3.181 RESID 77 (G): C 171.800 171.800 171.782 0.018 RESID 77 (G): CA 44.990 44.990 44.772 0.218 RESID 77 (G): H 8.100 8.100 8.258 -0.158 RESID 78 (P): C 177.740 177.740 177.300 0.440 RESID 78 (P): CA 63.890 63.890 63.195 0.695 RESID 78 (P): CB 32.170 32.170 32.022 0.148 RESID 79 (G): N 109.530 109.530 112.094 -2.564 RESID 79 (G): C 174.460 174.460 173.221 1.239 RESID 79 (G): CA 45.780 45.780 44.473 1.307 RESID 79 (G): H 8.410 8.410 8.260 0.150 RESID 80 (L): N 121.880 121.880 119.614 2.266 RESID 80 (L): C 177.100 177.100 175.335 1.765 RESID 80 (L): CA 55.720 55.720 54.083 1.637 RESID 80 (L): CB 42.580 42.580 43.050 -0.470 RESID 80 (L): H 8.010 8.010 7.911 0.099 RESID 81 (D): N 119.990 119.990 122.437 -2.447 RESID 81 (D): C 176.880 176.880 176.388 0.492 RESID 81 (D): CA 54.770 54.770 53.819 0.951 RESID 81 (D): CB 41.390 41.390 42.025 -0.635 RESID 81 (D): H 8.220 8.220 8.438 -0.218 RESID 82 (G): N 109.270 109.270 109.458 -0.188 RESID 82 (G): C 174.190 174.190 173.601 0.589 RESID 82 (G): CA 45.990 45.990 44.424 1.566 RESID 82 (G): H 8.170 8.170 8.260 -0.090 RESID 83 (K): N 121.000 121.000 120.368 0.632 RESID 83 (K): C 176.610 176.610 176.646 -0.036 RESID 83 (K): CA 56.620 56.620 55.477 1.143 RESID 83 (K): CB 33.020 33.020 33.950 -0.930 RESID 83 (K): H 7.970 7.970 8.355 -0.385 RESID 84 (L): N 123.120 123.120 120.039 3.081 RESID 84 (L): C 176.920 176.920 175.253 1.667 RESID 84 (L): CA 55.550 55.550 55.681 -0.131 RESID 84 (L): CB 42.430 42.430 42.100 0.330 RESID 84 (L): H 8.130 8.130 8.226 -0.096 RESID 85 (A): N 123.930 123.930 121.326 2.604 RESID 85 (A): C 177.060 177.060 175.624 1.436 RESID 85 (A): CA 52.790 52.790 51.608 1.181 RESID 85 (A): CB 19.670 19.670 20.323 -0.653 RESID 85 (A): H 8.040 8.040 7.982 0.058 RESID 86 (D): N 119.760 119.760 119.040 0.720 RESID 86 (D): C 175.820 175.820 174.846 0.974 RESID 86 (D): CA 54.520 54.520 54.660 -0.140 RESID 86 (D): CB 41.390 41.390 40.862 0.528 RESID 86 (D): H 8.110 8.110 8.383 -0.273 RESID 87 (I): N 120.620 120.620 117.815 2.805 RESID 87 (I): C 175.740 175.740 175.549 0.191 RESID 87 (I): CA 61.160 61.160 60.690 0.470 RESID 87 (I): CB 39.260 39.260 39.208 0.052 RESID 87 (I): H 7.800 7.800 7.821 -0.021 RESID 88 (K): N 125.820 125.820 122.549 3.271 RESID 88 (K): C 175.340 175.340 174.858 0.482 RESID 88 (K): CA 56.300 56.300 56.913 -0.613 RESID 88 (K): CB 32.900 32.900 32.332 0.568 RESID 88 (K): H 8.250 8.250 8.475 -0.225 RESID 89 (Q): N 121.750 121.750 120.851 0.899 RESID 89 (Q): C 175.000 175.000 174.720 0.280 RESID 89 (Q): CA 55.210 55.210 54.932 0.278 RESID 89 (Q): CB 30.570 30.570 30.345 0.225 RESID 89 (Q): H 8.000 8.000 8.035 -0.035 RESID 90 (L): N 126.660 126.660 122.571 4.089 RESID 90 (L): C 174.240 174.240 174.531 -0.291 RESID 90 (L): CA 52.720 52.720 53.200 -0.480 RESID 90 (L): CB 42.350 42.350 42.481 -0.131 RESID 90 (L): H 8.630 8.630 8.462 0.168 RESID 92 (P): C 173.900 173.900 176.631 -2.731 RESID 92 (P): CA 63.320 63.320 62.758 0.562 RESID 92 (P): CB 31.920 31.920 32.580 -0.660 RESID 93 (T): N 119.770 119.770 119.605 0.165 RESID 93 (T): C 171.360 171.360 173.096 -1.736 RESID 93 (T): CA 62.610 62.610 62.211 0.399 RESID 93 (T): CB 72.680 72.680 70.177 2.502 RESID 93 (T): H 8.290 8.290 8.434 -0.144 RESID 94 (L): N 128.880 128.880 129.398 -0.518 RESID 94 (L): C 175.130 175.130 174.338 0.792 RESID 94 (L): CA 53.520 53.520 54.447 -0.927 RESID 94 (L): CB 46.140 46.140 44.667 1.473 RESID 94 (L): H 8.680 8.680 8.816 -0.136 RESID 95 (L): N 123.630 123.630 127.177 -3.547 RESID 95 (L): C 175.540 175.540 174.615 0.925 RESID 95 (L): CA 55.190 55.190 53.625 1.565 RESID 95 (L): CB 45.300 45.300 45.805 -0.505 RESID 95 (L): H 9.580 9.580 8.968 0.612 RESID 96 (L): N 123.150 123.150 126.666 -3.516 RESID 96 (L): C 174.960 174.960 175.133 -0.173 RESID 96 (L): CA 54.420 54.420 55.360 -0.940 RESID 96 (L): CB 44.560 44.560 44.089 0.471 RESID 96 (L): H 8.770 8.770 8.860 -0.090 RESID 97 (Q): N 121.290 121.290 121.150 0.140 RESID 97 (Q): C 174.380 174.380 174.343 0.037 RESID 97 (Q): CA 54.740 54.740 53.892 0.848 RESID 97 (Q): CB 36.600 36.600 32.358 4.242 RESID 97 (Q): H 9.480 9.480 8.980 0.500 RESID 98 (Y): N 122.250 122.250 122.517 -0.267 RESID 98 (Y): C 173.460 173.460 174.426 -0.966 RESID 98 (Y): CA 55.160 55.160 56.409 -1.249 RESID 98 (Y): CB 42.420 42.420 43.250 -0.830 RESID 98 (Y): H 9.010 9.010 8.388 0.622 RESID 99 (Y): N 126.860 126.860 123.148 3.712 RESID 99 (Y): C 175.380 175.380 175.147 0.233 RESID 99 (Y): CA 54.220 54.220 54.226 -0.006 RESID 99 (Y): CB 38.890 38.890 37.237 1.653 RESID 99 (Y): H 8.300 8.300 7.701 0.599 RESID 100 (P): C 178.330 178.330 176.868 1.462 RESID 100 (P): CA 64.750 64.750 65.050 -0.300 RESID 100 (P): CB 32.130 32.130 32.290 -0.160 RESID 101 (M): N 114.520 114.520 115.046 -0.526 RESID 101 (M): C 178.240 178.240 175.253 2.987 RESID 101 (M): CA 53.500 53.500 54.145 -0.645 RESID 101 (M): CB 30.160 30.160 32.901 -2.741 RESID 101 (M): H 9.390 9.390 8.010 1.380 RESID 102 (G): N 117.500 117.500 108.479 9.021 RESID 102 (G): C 175.690 175.690 174.474 1.216 RESID 102 (G): CA 46.760 46.760 44.853 1.907 RESID 102 (G): H 8.640 8.640 7.589 1.051 RESID 103 (G): N 111.030 111.030 111.939 -0.909 RESID 103 (G): C 174.070 174.070 173.410 0.660 RESID 103 (G): CA 46.140 46.140 45.335 0.805 RESID 103 (G): H 9.390 9.390 8.650 0.740 RESID 104 (T): N 109.290 109.290 112.396 -3.106 RESID 104 (T): C 174.290 174.290 174.063 0.227 RESID 104 (T): CA 60.900 60.900 60.533 0.367 RESID 104 (T): CB 72.070 72.070 69.924 2.146 RESID 104 (T): H 7.290 7.290 7.734 -0.444 RESID 105 (N): C 175.050 175.050 175.306 -0.256 RESID 105 (N): CA 52.880 52.880 52.762 0.118 RESID 105 (N): CB 38.260 38.260 38.799 -0.539 RESID 106 (S): N 113.000 113.000 116.293 -3.293 RESID 106 (S): C 176.000 176.000 175.031 0.969 RESID 106 (S): CA 58.700 58.700 58.535 0.166 RESID 106 (S): CB 64.540 64.540 64.317 0.223 RESID 106 (S): H 7.450 7.450 7.720 -0.270 RESID 107 (A): N 132.220 132.220 124.895 7.325 RESID 107 (A): C 176.610 176.610 176.283 0.327 RESID 107 (A): CA 54.380 54.380 53.850 0.530 RESID 107 (A): CB 18.690 18.690 19.077 -0.387 RESID 107 (A): H 8.870 8.870 8.626 0.244 RESID 108 (F): N 116.050 116.050 114.717 1.333 RESID 108 (F): C 174.270 174.270 174.765 -0.495 RESID 108 (F): CA 56.140 56.140 56.590 -0.450 RESID 108 (F): CB 40.520 40.520 41.610 -1.090 RESID 108 (F): H 7.550 7.550 7.667 -0.117 RESID 109 (Q): N 128.260 128.260 123.935 4.325 RESID 109 (Q): C 172.300 172.300 173.771 -1.471 RESID 109 (Q): CA 52.310 52.310 53.166 -0.856 RESID 109 (Q): CB 29.050 29.050 28.933 0.117 RESID 109 (Q): H 9.060 9.060 8.548 0.512 RESID 110 (P): C 175.020 175.020 175.602 -0.582 RESID 110 (P): CA 61.550 61.550 61.825 -0.276 RESID 110 (P): CB 33.280 33.280 32.042 1.238 RESID 111 (Y): N 115.730 115.730 121.394 -5.664 RESID 111 (Y): C 173.850 173.850 176.397 -2.547 RESID 111 (Y): CA 56.470 56.470 56.322 0.148 RESID 111 (Y): CB 38.650 38.650 41.099 -2.449 RESID 111 (Y): H 8.500 8.500 7.560 0.940 RESID 112 (G): N 103.570 103.570 109.646 -6.076 RESID 112 (G): C 172.020 172.020 173.075 -1.055 RESID 112 (G): CA 43.950 43.950 45.458 -1.508 RESID 112 (G): H 8.110 8.110 8.816 -0.706 RESID 113 (G): N 108.510 108.510 109.376 -0.866 RESID 113 (G): C 171.540 171.540 172.617 -1.077 RESID 113 (G): CA 46.120 46.120 44.563 1.557 RESID 113 (G): H 9.080 9.080 7.996 1.084 RESID 114 (L): N 120.270 120.270 126.526 -6.256 RESID 114 (L): C 175.810 175.810 176.233 -0.423 RESID 114 (L): CA 53.920 53.920 53.527 0.393 RESID 114 (L): CB 47.940 47.940 46.518 1.422 RESID 114 (L): H 8.620 8.620 8.044 0.576 RESID 115 (G): N 110.620 110.620 111.721 -1.101 RESID 115 (G): C 171.560 171.560 173.586 -2.026 RESID 115 (G): CA 46.940 46.940 45.250 1.690 RESID 115 (G): H 9.000 9.000 8.095 0.905 RESID 116 (V): N 113.600 113.600 125.240 -11.640 RESID 116 (V): C 174.120 174.120 173.344 0.776 RESID 116 (V): CA 58.970 58.970 60.900 -1.930 RESID 116 (V): CB 36.600 36.600 34.660 1.940 RESID 116 (V): H 8.680 8.680 7.982 0.698 RESID 117 (N): N 120.020 120.020 125.147 -5.127 RESID 117 (N): CA 52.190 52.190 52.438 -0.248 RESID 117 (N): CB 42.450 42.450 40.635 1.815 RESID 117 (N): H 8.840 8.840 8.583 0.257 RESID 119 (T): C 174.350 174.350 174.148 0.202 RESID 119 (T): CA 63.140 63.140 62.331 0.809 RESID 119 (T): CB 70.170 70.170 69.324 0.846 RESID 120 (T): N 114.120 114.120 116.832 -2.712 RESID 120 (T): C 174.220 174.220 173.760 0.460 RESID 120 (T): CA 61.900 61.900 61.809 0.090 RESID 120 (T): CB 70.140 70.140 69.282 0.858 RESID 120 (T): H 7.570 7.570 8.067 -0.497 RESID 121 (F): N 121.230 121.230 127.885 -6.655 RESID 121 (F): C 174.910 174.910 174.173 0.737 RESID 121 (F): CA 58.720 58.720 58.143 0.577 RESID 121 (F): CB 40.470 40.470 40.169 0.301 RESID 121 (F): H 7.830 7.830 9.045 -1.215 RESID 122 (F): C 175.070 175.070 174.849 0.221 RESID 122 (F): CA 57.890 57.890 58.140 -0.250 RESID 122 (F): CB 39.870 39.870 40.003 -0.133 RESID 123 (D): N 122.170 122.170 118.478 3.692 RESID 123 (D): C 176.150 176.150 176.691 -0.541 RESID 123 (D): CA 54.530 54.530 55.344 -0.814 RESID 123 (D): CB 41.830 41.830 41.009 0.821 RESID 123 (D): H 7.950 7.950 8.310 -0.360 RESID 124 (E): N 122.690 122.690 117.946 4.744 RESID 124 (E): C 176.630 176.630 177.978 -1.348 RESID 124 (E): CA 57.620 57.620 57.972 -0.352 RESID 124 (E): CB 30.450 30.450 30.052 0.399 RESID 124 (E): H 8.340 8.340 8.347 -0.007 RESID 125 (D): N 121.280 121.280 120.039 1.241 RESID 125 (D): C 176.940 176.940 177.919 -0.979 RESID 125 (D): CA 55.180 55.180 56.217 -1.037 RESID 125 (D): CB 41.220 41.220 40.699 0.521 RESID 125 (D): H 8.310 8.310 8.302 0.008 RESID 126 (L): N 122.830 122.830 118.414 4.416 RESID 126 (L): C 178.020 178.020 178.555 -0.535 RESID 126 (L): CA 56.450 56.450 56.566 -0.116 RESID 126 (L): CB 42.150 42.150 41.974 0.176 RESID 126 (L): H 8.010 8.010 7.906 0.104 RESID 127 (A): N 122.660 122.660 120.798 1.862 RESID 127 (A): C 178.600 178.600 178.062 0.538 RESID 127 (A): CA 53.780 53.780 53.489 0.291 RESID 127 (A): CB 19.000 19.000 19.068 -0.068 RESID 127 (A): H 8.100 8.100 8.121 -0.021 RESID 128 (S): N 113.740 113.740 113.068 0.672 RESID 128 (S): C 175.010 175.010 172.441 2.569 RESID 128 (S): CA 59.580 59.580 57.630 1.950 RESID 128 (S): CB 63.800 63.800 64.944 -1.144 RESID 128 (S): H 7.920 7.920 7.665 0.255 RESID 129 (N): N 120.300 120.300 117.918 2.382 RESID 129 (N): C 175.590 175.590 174.279 1.311 RESID 129 (N): CA 54.180 54.180 53.397 0.783 RESID 129 (N): CB 38.900 38.900 39.830 -0.929 RESID 129 (N): H 8.120 8.120 8.452 -0.332 RESID 130 (R): N 120.630 120.630 123.032 -2.402 RESID 130 (R): C 176.720 176.720 175.578 1.142 RESID 130 (R): CA 57.240 57.240 56.303 0.937 RESID 130 (R): CB 30.500 30.500 32.047 -1.547 RESID 130 (R): H 8.050 8.050 8.496 -0.446 RESID 131 (K): N 121.150 121.150 122.506 -1.356 RESID 131 (K): C 176.750 176.750 175.108 1.642 RESID 131 (K): CA 57.050 57.050 56.233 0.817 RESID 131 (K): CB 32.870 32.870 33.720 -0.850 RESID 131 (K): H 8.020 8.020 8.705 -0.685 RESID 132 (A): N 124.110 124.110 123.194 0.916 RESID 132 (A): C 177.680 177.680 177.103 0.577 RESID 132 (A): CA 53.070 53.070 51.643 1.427 RESID 132 (A): CB 19.250 19.250 19.479 -0.229 RESID 132 (A): H 8.010 8.010 7.704 0.306 RESID 133 (Q): N 118.830 118.830 122.545 -3.715 RESID 133 (Q): C 176.380 176.380 175.983 0.397 RESID 133 (Q): CA 56.400 56.400 55.599 0.801 RESID 133 (Q): CB 29.670 29.670 30.125 -0.455 RESID 133 (Q): H 8.070 8.070 8.702 -0.632 RESID 134 (G): N 109.400 109.400 109.981 -0.581 RESID 134 (G): C 174.060 174.060 174.043 0.017 RESID 134 (G): CA 45.690 45.690 45.235 0.455 RESID 134 (G): H 8.150 8.150 8.563 -0.413 RESID 135 (F): N 120.480 120.480 118.708 1.772 RESID 135 (F): C 176.000 176.000 174.995 1.005 RESID 135 (F): CA 58.370 58.370 58.059 0.311 RESID 135 (F): CB 39.710 39.710 39.236 0.474 RESID 135 (F): H 8.060 8.060 8.077 -0.017 RESID 136 (S): N 116.740 116.740 114.813 1.927 RESID 136 (S): C 174.620 174.620 173.666 0.954 RESID 136 (S): CA 58.870 58.870 58.340 0.530 RESID 136 (S): CB 64.200 64.200 64.157 0.043 RESID 136 (S): H 8.160 8.160 8.541 -0.381 RESID 137 (S): N 117.650 117.650 119.071 -1.421 RESID 137 (S): C 174.410 174.410 173.908 0.502 RESID 137 (S): CA 58.880 58.880 58.685 0.195 RESID 137 (S): CB 64.140 64.140 63.849 0.291 RESID 137 (S): H 8.140 8.140 8.114 0.026 RESID 138 (M): N 121.980 121.980 124.244 -2.264 RESID 138 (M): C 175.680 175.680 175.465 0.215 RESID 138 (M): CA 56.180 56.180 55.388 0.792 RESID 138 (M): CB 33.240 33.240 32.887 0.353 RESID 138 (M): H 8.110 8.110 8.325 -0.215 RESID 139 (K): N 122.110 122.110 119.686 2.424 RESID 139 (K): C 176.220 176.220 174.889 1.331 RESID 139 (K): CA 56.370 56.370 56.560 -0.190 RESID 139 (K): CB 33.220 33.220 32.146 1.074 RESID 139 (K): H 8.140 8.140 8.371 -0.231 RESID 140 (L): N 123.860 123.860 122.592 1.268 RESID 140 (L): C 177.100 177.100 176.922 0.178 RESID 140 (L): CA 55.710 55.710 56.428 -0.718 RESID 140 (L): CB 42.460 42.460 42.133 0.327 RESID 140 (L): H 8.140 8.140 8.181 -0.041 RESID 141 (Q): N 120.350 120.350 120.569 -0.219 RESID 141 (Q): C 175.170 175.170 174.991 0.179 RESID 141 (Q): CA 56.200 56.200 56.508 -0.308 RESID 141 (Q): CB 29.950 29.950 27.408 2.542 RESID 141 (Q): H 8.210 8.210 8.291 -0.081 RESID 142 (D): N 120.950 120.950 119.150 1.800 RESID 142 (D): C 175.840 175.840 174.981 0.859 RESID 142 (D): CA 54.700 54.700 54.516 0.184 RESID 142 (D): CB 41.760 41.760 41.799 -0.039 RESID 142 (D): H 8.120 8.120 7.976 0.144 RESID 143 (S): N 114.880 114.880 115.959 -1.079 RESID 143 (S): C 173.290 173.290 173.634 -0.344 RESID 143 (S): CA 58.450 58.450 58.210 0.240 RESID 143 (S): CB 64.760 64.760 64.112 0.648 RESID 143 (S): H 7.960 7.960 7.918 0.042 RESID 144 (W): N 123.110 123.110 125.476 -2.366 RESID 144 (W): C 175.880 175.880 177.223 -1.343 RESID 144 (W): CA 56.420 56.420 56.857 -0.437 RESID 144 (W): CB 31.160 31.160 31.481 -0.321 RESID 144 (W): H 8.080 8.080 8.299 -0.219 RESID 145 (G): N 110.410 110.410 109.153 1.257 RESID 145 (G): C 172.870 172.870 174.029 -1.159 RESID 145 (G): CA 45.130 45.130 45.800 -0.669 RESID 145 (G): H 8.660 8.660 8.827 -0.167 RESID 148 (G): C 171.800 171.800 172.342 -0.542 RESID 148 (G): CA 44.140 44.140 45.783 -1.643 RESID 149 (E): N 123.070 123.070 120.221 2.849 RESID 149 (E): C 174.210 174.210 173.939 0.271 RESID 149 (E): CA 55.120 55.120 56.123 -1.003 RESID 149 (E): CB 37.410 37.410 34.518 2.892 RESID 149 (E): H 8.550 8.550 8.511 0.039 RESID 150 (L): N 126.130 126.130 123.404 2.726 RESID 150 (L): C 174.410 174.410 175.212 -0.802 RESID 150 (L): CA 54.260 54.260 53.023 1.237 RESID 150 (L): CB 47.510 47.510 45.578 1.932 RESID 150 (L): H 8.550 8.550 8.070 0.480 RESID 151 (G): N 109.500 109.500 111.018 -1.518 RESID 151 (G): C 170.610 170.610 172.291 -1.681 RESID 151 (G): CA 45.980 45.980 43.740 2.240 RESID 151 (G): H 8.090 8.090 8.573 -0.483 RESID 152 (F): N 110.960 110.960 119.883 -8.923 RESID 152 (F): C 171.510 171.510 174.073 -2.563 RESID 152 (F): CA 58.170 58.170 56.329 1.841 RESID 152 (F): CB 41.690 41.690 41.583 0.107 RESID 152 (F): H 8.380 8.380 8.552 -0.172 RESID 153 (D): N 118.880 118.880 126.554 -7.674 RESID 153 (D): C 176.520 176.520 174.724 1.796 RESID 153 (D): CA 52.940 52.940 53.018 -0.078 RESID 153 (D): CB 44.540 44.540 44.231 0.309 RESID 153 (D): H 7.970 7.970 8.311 -0.341 RESID 154 (Y): N 123.630 123.630 126.882 -3.252 RESID 154 (Y): C 175.610 175.610 173.886 1.724 RESID 154 (Y): CA 57.310 57.310 57.521 -0.211 RESID 154 (Y): CB 42.040 42.040 42.243 -0.203 RESID 154 (Y): H 9.730 9.730 9.271 0.459 RESID 155 (M): N 126.190 126.190 127.559 -1.369 RESID 155 (M): C 174.970 174.970 175.423 -0.453 RESID 155 (M): CA 54.720 54.720 56.718 -1.998 RESID 155 (M): CB 28.300 28.300 32.745 -4.445 RESID 155 (M): H 8.600 8.600 8.736 -0.136 RESID 156 (L): N 125.290 125.290 127.407 -2.117 RESID 156 (L): C 177.680 177.680 177.026 0.654 RESID 156 (L): CA 56.040 56.040 54.490 1.550 RESID 156 (L): CB 43.040 43.040 42.824 0.216 RESID 156 (L): H 9.190 9.190 8.579 0.611 RESID 157 (N): N 114.690 114.690 117.204 -2.514 RESID 157 (N): C 173.640 173.640 177.440 -3.800 RESID 157 (N): CA 52.650 52.650 56.481 -3.831 RESID 157 (N): CB 37.270 37.270 36.511 0.759 RESID 157 (N): H 8.060 8.060 8.014 0.046 RESID 158 (E): N 114.530 114.530 121.000 -6.470 RESID 158 (E): C 176.090 176.090 177.327 -1.237 RESID 158 (E): CA 60.010 60.010 58.576 1.434 RESID 158 (E): CB 29.730 29.730 29.830 -0.100 RESID 158 (E): H 8.560 8.560 8.321 0.239 RESID 159 (H): N 110.480 110.480 116.942 -6.462 RESID 159 (H): C 173.130 173.130 173.980 -0.850 RESID 159 (H): CA 56.770 56.770 54.596 2.174 RESID 159 (H): CB 32.630 32.630 29.229 3.401 RESID 159 (H): H 8.190 8.190 7.771 0.419 RESID 160 (A): N 122.890 122.890 121.010 1.880 RESID 160 (A): C 176.200 176.200 175.803 0.397 RESID 160 (A): CA 51.730 51.730 54.453 -2.723 RESID 160 (A): CB 21.560 21.560 17.356 4.204 RESID 160 (A): H 8.400 8.400 7.789 0.611 RESID 161 (L): N 116.540 116.540 116.717 -0.177 RESID 161 (L): C 174.930 174.930 175.149 -0.219 RESID 161 (L): CA 54.280 54.280 54.655 -0.375 RESID 161 (L): CB 45.640 45.640 47.142 -1.502 RESID 161 (L): H 8.590 8.590 7.919 0.671 RESID 162 (F): N 121.780 121.780 120.285 1.495 RESID 162 (F): C 171.960 171.960 173.904 -1.944 RESID 162 (F): CA 56.420 56.420 56.867 -0.447 RESID 162 (F): CB 43.340 43.340 43.638 -0.298 RESID 162 (F): H 9.180 9.180 9.063 0.117 RESID 163 (N): N 127.850 127.850 123.366 4.484 RESID 163 (N): C 171.320 171.320 173.810 -2.490 RESID 163 (N): CA 52.340 52.340 52.531 -0.191 RESID 163 (N): CB 46.410 46.410 42.827 3.583 RESID 163 (N): H 7.700 7.700 8.386 -0.686 RESID 164 (M): N 119.950 119.950 120.364 -0.414 RESID 164 (M): C 172.830 172.830 173.970 -1.140 RESID 164 (M): CA 55.180 55.180 54.691 0.489 RESID 164 (M): CB 37.770 37.770 38.224 -0.454 RESID 164 (M): H 7.070 7.070 8.412 -1.342 RESID 165 (A): N 120.600 120.600 123.815 -3.215 RESID 165 (A): C 174.240 174.240 175.760 -1.520 RESID 165 (A): CA 51.630 51.630 50.130 1.500 RESID 165 (A): CB 22.330 22.330 22.285 0.045 RESID 165 (A): H 8.290 8.290 8.848 -0.558 RESID 166 (V): N 117.900 117.900 116.416 1.484 RESID 166 (V): C 172.950 172.950 174.099 -1.149 RESID 166 (V): CA 59.710 59.710 60.186 -0.476 RESID 166 (V): CB 35.290 35.290 35.952 -0.662 RESID 166 (V): H 8.720 8.720 8.007 0.713 RESID 171 (I): C 175.750 175.750 174.708 1.042 RESID 171 (I): CA 61.720 61.720 61.984 -0.264 RESID 171 (I): CB 39.300 39.300 38.042 1.258 RESID 172 (D): N 124.070 124.070 124.791 -0.721 RESID 172 (D): C 176.590 176.590 176.098 0.492 RESID 172 (D): CA 54.460 54.460 53.912 0.548 RESID 172 (D): CB 41.410 41.410 41.804 -0.394 RESID 172 (D): H 8.460 8.460 8.402 0.058 RESID 173 (T): N 115.570 115.570 118.924 -3.354 RESID 173 (T): C 175.030 175.030 175.100 -0.070 RESID 173 (T): CA 62.680 62.680 63.066 -0.386 RESID 173 (T): CB 69.840 69.840 69.065 0.775 RESID 173 (T): H 8.080 8.080 8.194 -0.114 RESID 174 (K): N 122.680 122.680 121.155 1.525 RESID 174 (K): C 176.340 176.340 174.877 1.463 RESID 174 (K): CA 56.820 56.820 56.328 0.492 RESID 174 (K): CB 32.790 32.790 31.744 1.046 RESID 174 (K): H 8.180 8.180 8.095 0.085 RESID 175 (A): N 124.050 124.050 122.488 1.562 RESID 175 (A): C 177.550 177.550 176.752 0.798 RESID 175 (A): CA 52.840 52.840 52.410 0.430 RESID 175 (A): CB 19.580 19.580 18.630 0.950 RESID 175 (A): H 8.050 8.050 7.969 0.081 RESID 176 (S): N 114.920 114.920 115.882 -0.962 RESID 176 (S): C 174.240 174.240 174.066 0.174 RESID 176 (S): CA 58.390 58.390 58.077 0.313 RESID 176 (S): CB 64.370 64.370 63.999 0.371 RESID 176 (S): H 8.070 8.070 8.234 -0.164 RESID 177 (I): N 121.650 121.650 122.835 -1.185 RESID 177 (I): C 174.990 174.990 174.992 -0.002 RESID 177 (I): CA 61.570 61.570 61.125 0.445 RESID 177 (I): CB 39.100 39.100 38.806 0.294 RESID 177 (I): H 7.960 7.960 8.067 -0.107 RESID 178 (N): N 127.040 127.040 123.903 3.137 RESID 178 (N): C 179.160 179.160 175.325 3.835 RESID 178 (N): CA 55.100 55.100 52.791 2.309 RESID 178 (N): CB 41.300 41.300 39.655 1.645 RESID 178 (N): H 7.850 7.850 8.461 -0.611 RESID 180 (P): C 177.520 177.520 175.804 1.716 RESID 180 (P): CA 63.980 63.980 63.864 0.117 RESID 180 (P): CB 32.190 32.190 30.046 2.144 RESID 181 (S): N 115.600 115.600 115.000 0.600 RESID 181 (S): C 174.710 174.710 173.156 1.554 RESID 181 (S): CA 58.900 58.900 58.688 0.212 RESID 181 (S): CB 64.070 64.070 64.556 -0.487 RESID 181 (S): H 8.260 8.260 8.755 -0.495 RESID 182 (A): N 125.880 125.880 125.308 0.572 RESID 182 (A): C 177.560 177.560 175.791 1.769 RESID 182 (A): CA 53.090 53.090 51.706 1.384 RESID 182 (A): CB 19.310 19.310 20.611 -1.301 RESID 182 (A): H 8.130 8.130 7.801 0.329 RESID 183 (L): N 119.980 119.980 122.600 -2.620 RESID 183 (L): C 177.850 177.850 178.269 -0.419 RESID 183 (L): CA 55.650 55.650 54.862 0.788 RESID 183 (L): CB 42.530 42.530 42.392 0.138 RESID 183 (L): H 7.940 7.940 8.467 -0.527 RESID 184 (G): N 109.250 109.250 108.235 1.015 RESID 184 (G): C 174.250 174.250 173.224 1.026 RESID 184 (G): CA 45.830 45.830 44.060 1.770 RESID 184 (G): H 8.150 8.150 8.134 0.016 RESID 185 (V): N 118.830 118.830 120.966 -2.136 RESID 185 (V): C 175.890 175.890 175.447 0.443 RESID 185 (V): CA 62.740 62.740 61.081 1.659 RESID 185 (V): CB 32.770 32.770 32.437 0.333 RESID 185 (V): H 7.760 7.760 8.171 -0.411 RESID 186 (N): N 121.850 121.850 125.128 -3.278 RESID 186 (N): C 174.970 174.970 175.071 -0.101 RESID 186 (N): CA 53.590 53.590 53.787 -0.197 RESID 186 (N): CB 39.160 39.160 38.139 1.021 RESID 186 (N): H 8.380 8.380 8.837 -0.457 RESID 187 (K): N 122.120 122.120 123.256 -1.136 RESID 187 (K): C 176.490 176.490 176.140 0.350 RESID 187 (K): CA 56.750 56.750 56.607 0.143 RESID 187 (K): CB 33.250 33.250 33.180 0.070 RESID 187 (K): H 8.140 8.140 8.318 -0.178 RESID 188 (T): N 115.250 115.250 113.095 2.155 RESID 188 (T): C 174.250 174.250 173.977 0.273 RESID 188 (T): CA 62.360 62.360 63.258 -0.898 RESID 188 (T): CB 70.280 70.280 68.800 1.480 RESID 188 (T): H 8.100 8.100 8.073 0.027 RESID 189 (K): N 123.780 123.780 122.885 0.895 RESID 189 (K): C 176.090 176.090 176.295 -0.205 RESID 189 (K): CA 56.590 56.590 56.546 0.044 RESID 189 (K): CB 33.350 33.350 33.845 -0.495 RESID 189 (K): H 8.110 8.110 8.116 -0.006 RESID 190 (V): N 120.920 120.920 120.627 0.293 RESID 190 (V): C 175.590 175.590 175.344 0.246 RESID 190 (V): CA 62.400 62.400 61.337 1.063 RESID 190 (V): CB 32.990 32.990 33.224 -0.234 RESID 190 (V): H 8.040 8.040 7.663 0.377 RESID 191 (D): N 123.790 123.790 125.999 -2.209 RESID 191 (D): C 175.750 175.750 176.783 -1.033 RESID 191 (D): CA 54.650 54.650 55.817 -1.167 RESID 191 (D): CB 41.450 41.450 41.752 -0.302 RESID 191 (D): H 8.240 8.240 8.721 -0.481 RESID 192 (V): N 118.850 118.850 116.744 2.106 RESID 192 (V): C 175.380 175.380 175.397 -0.017 RESID 192 (V): CA 62.110 62.110 62.617 -0.507 RESID 192 (V): CB 33.290 33.290 33.418 -0.128 RESID 192 (V): H 7.860 7.860 7.785 0.075 RESID 193 (D): N 124.190 124.190 118.291 5.899 RESID 193 (D): C 175.630 175.630 175.369 0.261 RESID 193 (D): CA 54.540 54.540 54.346 0.194 RESID 193 (D): CB 41.410 41.410 43.256 -1.846 RESID 193 (D): H 8.310 8.310 8.331 -0.021 RESID 194 (V): N 119.580 119.580 119.273 0.307 RESID 194 (V): C 174.950 174.950 174.436 0.514 RESID 194 (V): CA 61.770 61.770 61.906 -0.136 RESID 194 (V): CB 33.680 33.680 33.392 0.288 RESID 194 (V): H 7.890 7.890 7.701 0.189 RESID 195 (D): N 125.660 125.660 126.846 -1.186 RESID 195 (D): C 174.290 174.290 173.874 0.416 RESID 195 (D): CA 51.940 51.940 51.138 0.802 RESID 195 (D): CB 40.950 40.950 41.132 -0.182 RESID 195 (D): H 8.410 8.410 8.094 0.316 RESID 198 (V): C 173.940 173.940 174.927 -0.987 RESID 198 (V): CA 61.270 61.270 60.817 0.453 RESID 198 (V): CB 35.910 35.910 33.239 2.671 RESID 199 (Y): N 123.780 123.780 121.720 2.060 RESID 199 (Y): C 174.150 174.150 174.517 -0.367 RESID 199 (Y): CA 56.220 56.220 56.457 -0.237 RESID 199 (Y): CB 41.660 41.660 42.484 -0.824 RESID 199 (Y): H 8.540 8.540 7.827 0.713 RESID 200 (M): N 123.920 123.920 118.170 5.750 RESID 200 (M): C 173.810 173.810 175.055 -1.245 RESID 200 (M): CA 54.710 54.710 55.014 -0.304 RESID 200 (M): CB 37.110 37.110 35.943 1.167 RESID 200 (M): H 9.130 9.130 8.511 0.619 RESID 201 (I): N 123.670 123.670 116.834 6.836 RESID 201 (I): C 174.030 174.030 174.039 -0.009 RESID 201 (I): CA 59.820 59.820 60.071 -0.251 RESID 201 (I): CB 41.720 41.720 41.746 -0.026 RESID 201 (I): H 8.030 8.030 8.407 -0.377 RESID 202 (G): N 112.910 112.910 111.065 1.845 RESID 202 (G): C 170.280 170.280 171.433 -1.153 RESID 202 (G): CA 46.800 46.800 45.549 1.251 RESID 202 (G): H 8.580 8.580 7.957 0.623 RESID 203 (F): N 116.240 116.240 115.496 0.744 RESID 203 (F): C 173.940 173.940 173.982 -0.042 RESID 203 (F): CA 55.890 55.890 54.368 1.522 RESID 203 (F): CB 45.060 45.060 41.687 3.373 RESID 203 (F): H 8.620 8.620 7.938 0.682 RESID 204 (G): N 105.610 105.610 106.400 -0.790 RESID 204 (G): C 171.190 171.190 171.947 -0.757 RESID 204 (G): CA 46.720 46.720 44.354 2.366 RESID 204 (G): H 8.960 8.960 8.675 0.285 RESID 205 (Y): N 121.160 121.160 118.117 3.043 RESID 205 (Y): C 173.030 173.030 173.994 -0.964 RESID 205 (Y): CA 57.190 57.190 57.366 -0.176 RESID 205 (Y): CB 44.400 44.400 42.974 1.426 RESID 205 (Y): H 9.380 9.380 8.631 0.749 RESID 206 (K): N 126.970 126.970 127.785 -0.815 RESID 206 (K): C 174.210 174.210 175.537 -1.327 RESID 206 (K): CA 54.770 54.770 55.467 -0.697 RESID 206 (K): CB 34.440 34.440 33.690 0.750 RESID 206 (K): H 8.380 8.380 8.380 -0.000 RESID 207 (F): N 126.330 126.330 127.283 -0.953 RESID 207 (F): C 175.020 175.020 174.239 0.781 RESID 207 (F): CA 58.170 58.170 58.424 -0.254 RESID 207 (F): CB 40.920 40.920 40.694 0.226 RESID 207 (F): H 9.290 9.290 8.093 1.197 RESID 208 (L): N 122.740 122.740 124.832 -2.092 RESID 208 (L): C 176.510 176.510 176.095 0.415 RESID 208 (L): CA 54.910 54.910 54.090 0.820 RESID 208 (L): CB 43.830 43.830 45.254 -1.424 RESID 208 (L): H 8.310 8.310 7.698 0.612 N HA C CA CB H RESID 3 (K): 0.620 ----- -1.257 -0.824 -0.100 0.094 RESID 4 (A): -2.850 ----- 0.503 1.313 -0.761 0.071 RESID 5 (G): 0.091 ----- 0.253 0.608 ----- 0.966 RESID 6 (D): 0.810 ----- -0.648 0.605 -0.440 0.197 RESID 7 (F): -0.304 ----- -0.425 -1.981 2.565 -0.608 RESID 8 (I): 5.096 ----- -0.193 2.337 2.864 1.566 RESID 9 (I): -1.122 ----- -1.120 -0.692 -0.373 0.489 RESID 10 (R): 0.441 ----- 1.084 -0.700 -3.403 0.405 RESID 11 (G): -2.892 ----- 0.660 -0.961 ----- 0.262 RESID 12 (G): -0.568 ----- 0.205 1.728 ----- 0.154 RESID 13 (F): 2.908 ----- 0.382 -0.317 -2.753 -0.118 RESID 14 (A): 5.526 ----- -0.439 -0.821 -0.866 0.207 RESID 15 (T): -3.072 ----- ----- -0.637 1.908 0.867 RESID 18 (P): ----- ----- 0.332 -0.275 0.202 ----- RESID 19 (D): 4.103 ----- 0.687 1.817 -2.218 0.835 RESID 20 (D): 2.940 ----- 0.094 -1.410 0.001 -0.128 RESID 21 (S): 5.251 ----- 0.865 1.143 -0.384 0.756 RESID 22 (S): 0.619 ----- 1.756 -0.149 1.402 -0.234 RESID 23 (S): 2.477 ----- 1.665 1.490 -1.029 0.399 RESID 24 (D): 1.496 ----- 0.616 1.163 -0.427 -0.296 RESID 25 (I): -1.575 ----- 1.375 0.966 1.335 -0.662 RESID 26 (K): 3.408 ----- 1.220 0.845 -1.896 0.744 RESID 27 (L): 1.812 ----- 1.829 -0.720 0.375 -0.406 RESID 28 (D): 4.335 ----- 1.736 -0.409 0.651 -0.186 RESID 29 (G): 4.040 ----- -0.220 1.069 ----- -0.465 RESID 30 (A): 1.490 ----- 1.069 0.918 2.195 -0.053 RESID 31 (K): 0.079 ----- 0.014 0.957 -0.418 0.188 RESID 32 (Q): 0.215 ----- 0.202 -0.661 0.259 -0.325 RESID 33 (R): 0.815 ----- 2.040 0.451 1.034 -0.426 RESID 34 (G): -2.397 ----- 0.578 1.318 ----- -0.159 RESID 35 (T): 1.912 ----- 0.713 -0.911 2.024 -0.169 RESID 36 (K): 5.518 ----- -0.841 0.232 0.071 0.335 RESID 37 (A): -1.488 ----- 0.388 -0.232 0.748 -0.218 RESID 38 (T): 1.711 ----- 0.871 -1.044 2.337 -0.129 RESID 39 (V): -1.149 ----- -0.874 -0.340 0.400 -0.178 RESID 40 (D): 3.152 ----- 0.032 0.014 0.941 -0.207 RESID 41 (S): 0.328 ----- -0.113 0.564 0.313 0.245 RESID 42 (D): 0.767 ----- 0.578 0.855 -0.824 0.242 RESID 43 (T): 1.014 ----- -0.097 1.879 0.250 -0.382 RESID 44 (Q): 0.976 ----- -0.941 0.102 1.876 0.562 RESID 45 (L): -3.589 ----- -0.225 -0.834 -0.771 0.083 RESID 46 (G): -1.627 ----- -1.442 0.514 ----- 0.153 RESID 47 (L): -4.175 ----- -0.541 -0.457 2.369 0.142 RESID 48 (T): -7.243 ----- -0.370 -2.243 0.713 -0.410 RESID 49 (F): -7.943 ----- 0.041 -1.440 -0.069 -0.026 RESID 50 (T): -3.113 ----- 0.395 0.890 3.799 1.043 RESID 51 (Y): -1.291 ----- -0.606 -0.948 2.335 -0.138 RESID 52 (M): 2.737 ----- 0.028 -3.784 -4.451 -0.151 RESID 53 (F): -3.031 ----- -0.155 0.783 -1.800 -0.351 RESID 54 (A): -2.677 ----- -1.305 -2.328 3.899 0.117 RESID 55 (D): -2.704 ----- -0.909 4.299 0.211 0.164 RESID 56 (K): -9.624 ----- -0.394 -1.015 -0.017 0.192 RESID 57 (W): -6.074 ----- -1.655 -1.858 3.222 -1.445 RESID 58 (G): -0.105 ----- 0.995 -0.687 ----- 0.825 RESID 59 (V): 0.217 ----- -0.835 -0.148 1.138 0.940 RESID 60 (E): 0.639 ----- -0.072 -0.908 0.873 0.451 RESID 61 (L): 2.246 ----- -0.556 -0.901 0.532 0.342 RESID 62 (V): 4.542 ----- -0.100 0.334 1.124 0.289 RESID 63 (A): -0.688 ----- -1.367 0.326 -0.139 0.153 RESID 64 (A): -2.521 ----- -0.330 1.075 0.704 0.057 RESID 65 (T): 1.501 ----- -1.896 -1.526 3.257 0.409 RESID 66 (P): ----- ----- 1.319 0.840 -0.026 ----- RESID 67 (F): 4.036 ----- 0.655 1.210 0.314 0.161 RESID 68 (N): -0.773 ----- -0.960 -0.258 0.236 0.026 RESID 69 (H): 0.802 ----- -0.647 -0.480 -0.933 -0.512 RESID 70 (Q): 2.645 ----- 1.591 0.748 -1.494 0.167 RESID 71 (V): -2.976 ----- 1.773 0.400 0.344 -0.339 RESID 72 (D): -2.992 ----- 0.400 0.854 -0.597 0.057 RESID 73 (V): 3.111 ----- -0.260 -0.360 1.033 -0.285 RESID 74 (K): 0.841 ----- 0.664 0.596 0.427 0.323 RESID 75 (G): -2.320 ----- 0.478 0.465 ----- -0.569 RESID 76 (L): -0.757 ----- 1.207 0.132 0.228 -0.129 RESID 77 (G): -3.181 ----- 0.018 0.218 ----- -0.158 RESID 78 (P): ----- ----- 0.440 0.695 0.148 ----- RESID 79 (G): -2.564 ----- 1.239 1.307 ----- 0.150 RESID 80 (L): 2.266 ----- 1.765 1.637 -0.470 0.099 RESID 81 (D): -2.447 ----- 0.492 0.951 -0.635 -0.218 RESID 82 (G): -0.188 ----- 0.589 1.566 ----- -0.090 RESID 83 (K): 0.632 ----- -0.036 1.143 -0.930 -0.385 RESID 84 (L): 3.081 ----- 1.667 -0.131 0.330 -0.096 RESID 85 (A): 2.604 ----- 1.436 1.181 -0.653 0.058 RESID 86 (D): 0.720 ----- 0.974 -0.140 0.528 -0.273 RESID 87 (I): 2.805 ----- 0.191 0.470 0.052 -0.021 RESID 88 (K): 3.271 ----- 0.482 -0.613 0.568 -0.225 RESID 89 (Q): 0.899 ----- 0.280 0.278 0.225 -0.035 RESID 90 (L): 4.089 ----- -0.291 -0.480 -0.131 0.168 RESID 92 (P): ----- ----- -2.731 0.562 -0.660 ----- RESID 93 (T): 0.165 ----- -1.736 0.399 2.502 -0.144 RESID 94 (L): -0.518 ----- 0.792 -0.927 1.473 -0.136 RESID 95 (L): -3.547 ----- 0.925 1.565 -0.505 0.612 RESID 96 (L): -3.516 ----- -0.173 -0.940 0.471 -0.090 RESID 97 (Q): 0.140 ----- 0.037 0.848 4.242 0.500 RESID 98 (Y): -0.267 ----- -0.966 -1.249 -0.830 0.622 RESID 99 (Y): 3.712 ----- 0.233 -0.006 1.653 0.599 RESID 100 (P): ----- ----- 1.462 -0.300 -0.160 ----- RESID 101 (M): -0.526 ----- 2.987 -0.645 -2.741 1.380 RESID 102 (G): 9.021 ----- 1.216 1.907 ----- 1.051 RESID 103 (G): -0.909 ----- 0.660 0.805 ----- 0.740 RESID 104 (T): -3.106 ----- 0.227 0.367 2.146 -0.444 RESID 105 (N): ----- ----- -0.256 0.118 -0.539 ----- RESID 106 (S): -3.293 ----- 0.969 0.166 0.223 -0.270 RESID 107 (A): 7.325 ----- 0.327 0.530 -0.387 0.244 RESID 108 (F): 1.333 ----- -0.495 -0.450 -1.090 -0.117 RESID 109 (Q): 4.325 ----- -1.471 -0.856 0.117 0.512 RESID 110 (P): ----- ----- -0.582 -0.276 1.238 ----- RESID 111 (Y): -5.664 ----- -2.547 0.148 -2.449 0.940 RESID 112 (G): -6.076 ----- -1.055 -1.508 ----- -0.706 RESID 113 (G): -0.866 ----- -1.077 1.557 ----- 1.084 RESID 114 (L): -6.256 ----- -0.423 0.393 1.422 0.576 RESID 115 (G): -1.101 ----- -2.026 1.690 ----- 0.905 RESID 116 (V): -11.640 ----- 0.776 -1.930 1.940 0.698 RESID 117 (N): -5.127 ----- ----- -0.248 1.815 0.257 RESID 119 (T): ----- ----- 0.202 0.809 0.846 ----- RESID 120 (T): -2.712 ----- 0.460 0.090 0.858 -0.497 RESID 121 (F): -6.655 ----- 0.737 0.577 0.301 -1.215 RESID 122 (F): ----- ----- 0.221 -0.250 -0.133 ----- RESID 123 (D): 3.692 ----- -0.541 -0.814 0.821 -0.360 RESID 124 (E): 4.744 ----- -1.348 -0.352 0.399 -0.007 RESID 125 (D): 1.241 ----- -0.979 -1.037 0.521 0.008 RESID 126 (L): 4.416 ----- -0.535 -0.116 0.176 0.104 RESID 127 (A): 1.862 ----- 0.538 0.291 -0.068 -0.021 RESID 128 (S): 0.672 ----- 2.569 1.950 -1.144 0.255 RESID 129 (N): 2.382 ----- 1.311 0.783 -0.929 -0.332 RESID 130 (R): -2.402 ----- 1.142 0.937 -1.547 -0.446 RESID 131 (K): -1.356 ----- 1.642 0.817 -0.850 -0.685 RESID 132 (A): 0.916 ----- 0.577 1.427 -0.229 0.306 RESID 133 (Q): -3.715 ----- 0.397 0.801 -0.455 -0.632 RESID 134 (G): -0.581 ----- 0.017 0.455 ----- -0.413 RESID 135 (F): 1.772 ----- 1.005 0.311 0.474 -0.017 RESID 136 (S): 1.927 ----- 0.954 0.530 0.043 -0.381 RESID 137 (S): -1.421 ----- 0.502 0.195 0.291 0.026 RESID 138 (M): -2.264 ----- 0.215 0.792 0.353 -0.215 RESID 139 (K): 2.424 ----- 1.331 -0.190 1.074 -0.231 RESID 140 (L): 1.268 ----- 0.178 -0.718 0.327 -0.041 RESID 141 (Q): -0.219 ----- 0.179 -0.308 2.542 -0.081 RESID 142 (D): 1.800 ----- 0.859 0.184 -0.039 0.144 RESID 143 (S): -1.079 ----- -0.344 0.240 0.648 0.042 RESID 144 (W): -2.366 ----- -1.343 -0.437 -0.321 -0.219 RESID 145 (G): 1.257 ----- -1.159 -0.669 ----- -0.167 RESID 148 (G): ----- ----- -0.542 -1.643 ----- ----- RESID 149 (E): 2.849 ----- 0.271 -1.003 2.892 0.039 RESID 150 (L): 2.726 ----- -0.802 1.237 1.932 0.480 RESID 151 (G): -1.518 ----- -1.681 2.240 ----- -0.483 RESID 152 (F): -8.923 ----- -2.563 1.841 0.107 -0.172 RESID 153 (D): -7.674 ----- 1.796 -0.078 0.309 -0.341 RESID 154 (Y): -3.252 ----- 1.724 -0.211 -0.203 0.459 RESID 155 (M): -1.369 ----- -0.453 -1.998 -4.445 -0.136 RESID 156 (L): -2.117 ----- 0.654 1.550 0.216 0.611 RESID 157 (N): -2.514 ----- -3.800 -3.831 0.759 0.046 RESID 158 (E): -6.470 ----- -1.237 1.434 -0.100 0.239 RESID 159 (H): -6.462 ----- -0.850 2.174 3.401 0.419 RESID 160 (A): 1.880 ----- 0.397 -2.723 4.204 0.611 RESID 161 (L): -0.177 ----- -0.219 -0.375 -1.502 0.671 RESID 162 (F): 1.495 ----- -1.944 -0.447 -0.298 0.117 RESID 163 (N): 4.484 ----- -2.490 -0.191 3.583 -0.686 RESID 164 (M): -0.414 ----- -1.140 0.489 -0.454 -1.342 RESID 165 (A): -3.215 ----- -1.520 1.500 0.045 -0.558 RESID 166 (V): 1.484 ----- -1.149 -0.476 -0.662 0.713 RESID 171 (I): ----- ----- 1.042 -0.264 1.258 ----- RESID 172 (D): -0.721 ----- 0.492 0.548 -0.394 0.058 RESID 173 (T): -3.354 ----- -0.070 -0.386 0.775 -0.114 RESID 174 (K): 1.525 ----- 1.463 0.492 1.046 0.085 RESID 175 (A): 1.562 ----- 0.798 0.430 0.950 0.081 RESID 176 (S): -0.962 ----- 0.174 0.313 0.371 -0.164 RESID 177 (I): -1.185 ----- -0.002 0.445 0.294 -0.107 RESID 178 (N): 3.137 ----- 3.835 2.309 1.645 -0.611 RESID 180 (P): ----- ----- 1.716 0.117 2.144 ----- RESID 181 (S): 0.600 ----- 1.554 0.212 -0.487 -0.495 RESID 182 (A): 0.572 ----- 1.769 1.384 -1.301 0.329 RESID 183 (L): -2.620 ----- -0.419 0.788 0.138 -0.527 RESID 184 (G): 1.015 ----- 1.026 1.770 ----- 0.016 RESID 185 (V): -2.136 ----- 0.443 1.659 0.333 -0.411 RESID 186 (N): -3.278 ----- -0.101 -0.197 1.021 -0.457 RESID 187 (K): -1.136 ----- 0.350 0.143 0.070 -0.178 RESID 188 (T): 2.155 ----- 0.273 -0.898 1.480 0.027 RESID 189 (K): 0.895 ----- -0.205 0.044 -0.495 -0.006 RESID 190 (V): 0.293 ----- 0.246 1.063 -0.234 0.377 RESID 191 (D): -2.209 ----- -1.033 -1.167 -0.302 -0.481 RESID 192 (V): 2.106 ----- -0.017 -0.507 -0.128 0.075 RESID 193 (D): 5.899 ----- 0.261 0.194 -1.846 -0.021 RESID 194 (V): 0.307 ----- 0.514 -0.136 0.288 0.189 RESID 195 (D): -1.186 ----- 0.416 0.802 -0.182 0.316 RESID 198 (V): ----- ----- -0.987 0.453 2.671 ----- RESID 199 (Y): 2.060 ----- -0.367 -0.237 -0.824 0.713 RESID 200 (M): 5.750 ----- -1.245 -0.304 1.167 0.619 RESID 201 (I): 6.836 ----- -0.009 -0.251 -0.026 -0.377 RESID 202 (G): 1.845 ----- -1.153 1.251 ----- 0.623 RESID 203 (F): 0.744 ----- -0.042 1.522 3.373 0.682 RESID 204 (G): -0.790 ----- -0.757 2.366 ----- 0.285 RESID 205 (Y): 3.043 ----- -0.964 -0.176 1.426 0.749 RESID 206 (K): -0.815 ----- -1.327 -0.697 0.750 -0.000 RESID 207 (F): -0.953 ----- 0.781 -0.254 0.226 1.197 RESID 208 (L): -2.092 ----- 0.415 0.820 -1.424 0.612 DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 180 Average Difference: 0.097 +/- 3.289 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 192 Average Difference: -0.091 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 193 Average Difference: -0.165 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 170 Average Difference: -0.357 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 180 Average Difference: -0.069 +/- 0.478 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 173.739 1.571 RESID 3 (K): N 122.080 122.080 121.037 1.043 RESID 3 (K): C 173.490 173.490 175.364 -1.874 RESID 3 (K): CA 55.050 55.050 55.066 -0.016 RESID 3 (K): CB 35.380 35.380 34.855 0.525 RESID 3 (K): H 8.620 8.620 8.367 0.253 RESID 4 (A): N 120.860 120.860 122.315 -1.455 RESID 4 (A): C 178.190 178.190 177.381 0.809 RESID 4 (A): CA 53.480 53.480 52.839 0.641 RESID 4 (A): CB 18.140 18.140 17.220 0.920 RESID 4 (A): H 8.580 8.580 8.271 0.309 RESID 5 (G): N 112.890 112.890 112.965 -0.075 RESID 5 (G): C 173.830 173.830 173.786 0.044 RESID 5 (G): CA 44.880 44.880 44.462 0.417 RESID 5 (G): H 9.210 9.210 8.269 0.941 RESID 6 (D): N 121.590 121.590 120.723 0.867 RESID 6 (D): C 174.380 174.380 174.814 -0.434 RESID 6 (D): CA 55.790 55.790 55.028 0.763 RESID 6 (D): CB 41.760 41.760 41.821 -0.061 RESID 6 (D): H 7.620 7.620 7.562 0.058 RESID 7 (F): N 120.860 120.860 126.352 -5.492 RESID 7 (F): C 174.050 174.050 173.893 0.157 RESID 7 (F): CA 56.110 56.110 56.568 -0.458 RESID 7 (F): CB 42.550 42.550 42.553 -0.003 RESID 7 (F): H 8.250 8.250 8.424 -0.174 RESID 8 (I): N 127.950 127.950 123.910 4.040 RESID 8 (I): C 174.000 174.000 174.680 -0.680 RESID 8 (I): CA 61.160 61.160 58.062 3.099 RESID 8 (I): CB 42.660 42.660 42.150 0.510 RESID 8 (I): H 9.230 9.230 8.076 1.154 RESID 9 (I): N 125.380 125.380 125.143 0.237 RESID 9 (I): C 173.630 173.630 175.069 -1.439 RESID 9 (I): CA 59.600 59.600 60.972 -1.372 RESID 9 (I): CB 41.180 41.180 39.061 2.119 RESID 9 (I): H 8.580 8.580 8.870 -0.290 RESID 10 (R): N 124.950 124.950 127.747 -2.797 RESID 10 (R): C 175.030 175.030 175.885 -0.855 RESID 10 (R): CA 53.920 53.920 54.077 -0.157 RESID 10 (R): CB 31.880 31.880 33.391 -1.511 RESID 10 (R): H 9.230 9.230 8.641 0.589 RESID 11 (G): N 105.650 105.650 112.996 -7.346 RESID 11 (G): C 172.090 172.090 172.598 -0.508 RESID 11 (G): CA 44.460 44.460 45.091 -0.631 RESID 11 (G): H 8.780 8.780 8.062 0.718 RESID 12 (G): N 107.800 107.800 112.097 -4.297 RESID 12 (G): C 171.460 171.460 171.505 -0.045 RESID 12 (G): CA 46.630 46.630 45.432 1.198 RESID 12 (G): H 8.510 8.510 8.448 0.062 RESID 13 (F): N 119.900 119.900 117.989 1.911 RESID 13 (F): C 174.190 174.190 173.676 0.514 RESID 13 (F): CA 56.340 56.340 56.702 -0.362 RESID 13 (F): CB 41.090 41.090 43.790 -2.700 RESID 13 (F): H 8.610 8.610 8.975 -0.365 RESID 14 (A): N 128.030 128.030 124.294 3.736 RESID 14 (A): C 176.560 176.560 176.649 -0.089 RESID 14 (A): CA 49.940 49.940 51.159 -1.219 RESID 14 (A): CB 20.360 20.360 22.025 -1.665 RESID 14 (A): H 9.220 9.220 8.799 0.421 RESID 15 (T): N 118.620 118.620 116.940 1.680 RESID 15 (T): CA 61.440 61.440 61.298 0.142 RESID 15 (T): CB 71.370 71.370 69.360 2.010 RESID 15 (T): H 9.220 9.220 7.837 1.383 RESID 18 (P): C 176.690 176.690 176.509 0.181 RESID 18 (P): CA 63.610 63.610 63.545 0.065 RESID 18 (P): CB 32.440 32.440 32.097 0.343 RESID 19 (D): N 120.320 120.320 121.424 -1.104 RESID 19 (D): C 175.950 175.950 176.595 -0.645 RESID 19 (D): CA 54.710 54.710 54.517 0.193 RESID 19 (D): CB 41.450 41.450 40.955 0.495 RESID 19 (D): H 8.330 8.330 8.443 -0.113 RESID 20 (D): N 121.990 121.990 120.812 1.178 RESID 20 (D): C 176.760 176.760 176.252 0.508 RESID 20 (D): CA 54.470 54.470 55.502 -1.032 RESID 20 (D): CB 41.310 41.310 41.202 0.108 RESID 20 (D): H 8.240 8.240 8.555 -0.315 RESID 21 (S): N 117.050 117.050 113.743 3.307 RESID 21 (S): C 175.170 175.170 173.327 1.843 RESID 21 (S): CA 59.490 59.490 57.691 1.799 RESID 21 (S): CB 64.080 64.080 62.928 1.153 RESID 21 (S): H 8.360 8.360 7.716 0.644 RESID 22 (S): N 117.820 117.820 120.718 -2.898 RESID 22 (S): C 174.940 174.940 174.131 0.809 RESID 22 (S): CA 59.160 59.160 58.735 0.425 RESID 22 (S): CB 64.110 64.110 63.787 0.323 RESID 22 (S): H 8.310 8.310 8.486 -0.176 RESID 23 (S): N 117.660 117.660 119.103 -1.443 RESID 23 (S): C 174.340 174.340 174.510 -0.170 RESID 23 (S): CA 59.050 59.050 59.303 -0.253 RESID 23 (S): CB 64.210 64.210 63.476 0.734 RESID 23 (S): H 8.120 8.120 8.521 -0.401 RESID 24 (D): N 122.590 122.590 119.008 3.582 RESID 24 (D): C 176.250 176.250 174.818 1.432 RESID 24 (D): CA 54.910 54.910 53.346 1.564 RESID 24 (D): CB 41.270 41.270 44.012 -2.742 RESID 24 (D): H 8.230 8.230 7.730 0.500 RESID 25 (I): N 120.650 120.650 119.378 1.272 RESID 25 (I): C 176.190 176.190 175.695 0.495 RESID 25 (I): CA 61.880 61.880 62.086 -0.206 RESID 25 (I): CB 38.730 38.730 37.380 1.350 RESID 25 (I): H 7.860 7.860 8.392 -0.532 RESID 26 (K): N 124.420 124.420 127.167 -2.747 RESID 26 (K): C 176.640 176.640 175.967 0.673 RESID 26 (K): CA 56.520 56.520 55.042 1.478 RESID 26 (K): CB 32.890 32.890 34.427 -1.537 RESID 26 (K): H 8.140 8.140 8.402 -0.262 RESID 27 (L): N 123.120 123.120 123.133 -0.013 RESID 27 (L): C 177.110 177.110 177.286 -0.176 RESID 27 (L): CA 55.590 55.590 54.792 0.798 RESID 27 (L): CB 42.500 42.500 42.113 0.387 RESID 27 (L): H 8.080 8.080 8.304 -0.224 RESID 28 (D): N 120.850 120.850 121.203 -0.353 RESID 28 (D): C 176.960 176.960 176.478 0.482 RESID 28 (D): CA 54.800 54.800 54.901 -0.101 RESID 28 (D): CB 41.380 41.380 41.635 -0.255 RESID 28 (D): H 8.180 8.180 8.349 -0.169 RESID 29 (G): N 109.800 109.800 108.027 1.773 RESID 29 (G): C 174.370 174.370 173.513 0.857 RESID 29 (G): CA 46.150 46.150 45.219 0.931 RESID 29 (G): H 8.230 8.230 8.415 -0.185 RESID 30 (A): N 123.880 123.880 126.606 -2.726 RESID 30 (A): C 178.040 178.040 176.518 1.522 RESID 30 (A): CA 53.140 53.140 51.830 1.310 RESID 30 (A): CB 19.350 19.350 19.008 0.342 RESID 30 (A): H 8.040 8.040 8.289 -0.249 RESID 31 (K): N 119.800 119.800 119.475 0.325 RESID 31 (K): C 176.770 176.770 175.567 1.203 RESID 31 (K): CA 56.870 56.870 55.693 1.177 RESID 31 (K): CB 32.980 32.980 33.351 -0.371 RESID 31 (K): H 8.060 8.060 7.662 0.398 RESID 32 (Q): N 120.930 120.930 121.849 -0.919 RESID 32 (Q): C 176.000 176.000 175.769 0.231 RESID 32 (Q): CA 56.280 56.280 55.712 0.568 RESID 32 (Q): CB 29.580 29.580 30.958 -1.378 RESID 32 (Q): H 8.170 8.170 8.552 -0.382 RESID 33 (R): N 122.370 122.370 123.477 -1.107 RESID 33 (R): C 176.820 176.820 176.687 0.133 RESID 33 (R): CA 56.680 56.680 56.760 -0.080 RESID 33 (R): CB 31.040 31.040 30.669 0.371 RESID 33 (R): H 8.270 8.270 8.767 -0.497 RESID 34 (G): N 110.210 110.210 108.200 2.010 RESID 34 (G): C 174.280 174.280 173.523 0.757 RESID 34 (G): CA 45.770 45.770 44.974 0.796 RESID 34 (G): H 8.360 8.360 7.858 0.502 RESID 35 (T): N 114.100 114.100 112.933 1.167 RESID 35 (T): C 174.550 174.550 173.482 1.068 RESID 35 (T): CA 62.140 62.140 62.190 -0.050 RESID 35 (T): CB 70.330 70.330 68.822 1.508 RESID 35 (T): H 7.970 7.970 8.329 -0.359 RESID 36 (K): N 123.850 123.850 124.205 -0.355 RESID 36 (K): C 176.040 176.040 174.386 1.654 RESID 36 (K): CA 56.600 56.600 56.698 -0.098 RESID 36 (K): CB 33.280 33.280 34.118 -0.839 RESID 36 (K): H 8.230 8.230 8.021 0.209 RESID 37 (A): N 125.650 125.650 124.423 1.227 RESID 37 (A): C 177.570 177.570 176.478 1.092 RESID 37 (A): CA 52.860 52.860 52.297 0.563 RESID 37 (A): CB 19.610 19.610 19.812 -0.202 RESID 37 (A): H 8.290 8.290 8.336 -0.046 RESID 38 (T): N 113.350 113.350 115.547 -2.197 RESID 38 (T): C 174.540 174.540 174.922 -0.382 RESID 38 (T): CA 62.010 62.010 62.404 -0.394 RESID 38 (T): CB 70.350 70.350 68.700 1.650 RESID 38 (T): H 7.970 7.970 8.167 -0.197 RESID 39 (V): N 120.790 120.790 122.539 -1.749 RESID 39 (V): C 175.620 175.620 176.127 -0.507 RESID 39 (V): CA 62.470 62.470 63.588 -1.118 RESID 39 (V): CB 32.940 32.940 31.911 1.029 RESID 39 (V): H 8.020 8.020 8.067 -0.047 RESID 40 (D): N 123.690 123.690 118.874 4.816 RESID 40 (D): C 176.190 176.190 176.257 -0.067 RESID 40 (D): CA 54.780 54.780 54.319 0.461 RESID 40 (D): CB 41.590 41.590 40.719 0.871 RESID 40 (D): H 8.310 8.310 8.190 0.120 RESID 41 (S): N 115.470 115.470 116.130 -0.660 RESID 41 (S): C 174.170 174.170 174.420 -0.250 RESID 41 (S): CA 59.000 59.000 59.728 -0.729 RESID 41 (S): CB 64.420 64.420 63.713 0.707 RESID 41 (S): H 8.130 8.130 8.275 -0.145 RESID 42 (D): N 122.430 122.430 122.381 0.049 RESID 42 (D): C 175.740 175.740 175.211 0.529 RESID 42 (D): CA 54.780 54.780 54.711 0.069 RESID 42 (D): CB 41.620 41.620 41.434 0.186 RESID 42 (D): H 8.410 8.410 8.290 0.120 RESID 43 (T): N 117.580 117.580 114.726 2.854 RESID 43 (T): C 173.630 173.630 173.911 -0.281 RESID 43 (T): CA 63.120 63.120 60.583 2.537 RESID 43 (T): CB 70.650 70.650 70.677 -0.027 RESID 43 (T): H 8.010 8.010 8.368 -0.358 RESID 44 (Q): N 125.420 125.420 119.755 5.665 RESID 44 (Q): C 174.080 174.080 175.026 -0.946 RESID 44 (Q): CA 55.110 55.110 54.995 0.115 RESID 44 (Q): CB 31.570 31.570 31.961 -0.391 RESID 44 (Q): H 9.260 9.260 8.560 0.700 RESID 45 (L): N 124.190 124.190 123.635 0.555 RESID 45 (L): C 175.970 175.970 176.774 -0.804 RESID 45 (L): CA 54.690 54.690 54.522 0.168 RESID 45 (L): CB 42.270 42.270 42.052 0.218 RESID 45 (L): H 8.550 8.550 8.935 -0.385 RESID 46 (G): N 113.310 113.310 113.587 -0.277 RESID 46 (G): C 171.180 171.180 172.841 -1.661 RESID 46 (G): CA 44.400 44.400 45.059 -0.659 RESID 46 (G): H 8.810 8.810 8.730 0.080 RESID 47 (L): N 123.890 123.890 129.278 -5.388 RESID 47 (L): C 175.400 175.400 175.599 -0.199 RESID 47 (L): CA 53.750 53.750 54.122 -0.372 RESID 47 (L): CB 46.800 46.800 44.661 2.139 RESID 47 (L): H 8.590 8.590 8.280 0.310 RESID 48 (T): N 111.210 111.210 118.073 -6.863 RESID 48 (T): C 172.520 172.520 172.647 -0.127 RESID 48 (T): CA 58.950 58.950 60.991 -2.041 RESID 48 (T): CB 72.360 72.360 71.959 0.401 RESID 48 (T): H 8.620 8.620 7.776 0.844 RESID 49 (F): N 118.810 118.810 123.071 -4.261 RESID 49 (F): C 174.700 174.700 175.663 -0.963 RESID 49 (F): CA 55.080 55.080 55.975 -0.895 RESID 49 (F): CB 42.360 42.360 40.949 1.411 RESID 49 (F): H 8.410 8.410 8.899 -0.489 RESID 50 (T): N 121.230 121.230 120.481 0.749 RESID 50 (T): C 173.250 173.250 173.037 0.213 RESID 50 (T): CA 62.740 62.740 62.526 0.214 RESID 50 (T): CB 73.740 73.740 69.261 4.479 RESID 50 (T): H 9.330 9.330 8.721 0.609 RESID 51 (Y): N 126.010 126.010 129.828 -3.818 RESID 51 (Y): C 174.850 174.850 173.817 1.033 RESID 51 (Y): CA 56.240 56.240 56.496 -0.256 RESID 51 (Y): CB 41.630 41.630 41.163 0.468 RESID 51 (Y): H 9.150 9.150 9.399 -0.249 RESID 52 (M): N 127.390 127.390 122.854 4.536 RESID 52 (M): C 174.490 174.490 173.981 0.509 RESID 52 (M): CA 52.450 52.450 54.072 -1.622 RESID 52 (M): CB 28.590 28.590 36.061 -7.471 RESID 52 (M): H 7.950 7.950 7.886 0.064 RESID 53 (F): N 123.830 123.830 123.057 0.773 RESID 53 (F): C 173.720 173.720 174.926 -1.206 RESID 53 (F): CA 57.110 57.110 56.861 0.249 RESID 53 (F): CB 39.420 39.420 39.605 -0.185 RESID 53 (F): H 7.720 7.720 8.786 -1.066 RESID 54 (A): N 125.650 125.650 129.155 -3.505 RESID 54 (A): C 175.020 175.020 176.331 -1.311 RESID 54 (A): CA 50.740 50.740 52.994 -2.254 RESID 54 (A): CB 22.700 22.700 18.812 3.888 RESID 54 (A): H 8.360 8.360 7.621 0.739 RESID 55 (D): N 118.790 118.790 119.358 -0.568 RESID 55 (D): C 174.780 174.780 175.461 -0.681 RESID 55 (D): CA 58.590 58.590 53.837 4.753 RESID 55 (D): CB 40.430 40.430 39.615 0.815 RESID 55 (D): H 8.590 8.590 8.718 -0.128 RESID 56 (K): N 106.200 106.200 116.811 -10.611 RESID 56 (K): C 174.940 174.940 174.731 0.209 RESID 56 (K): CA 55.260 55.260 56.178 -0.919 RESID 56 (K): CB 34.510 34.510 34.236 0.274 RESID 56 (K): H 7.260 7.260 7.553 -0.293 RESID 57 (W): N 115.680 115.680 120.361 -4.681 RESID 57 (W): C 173.940 173.940 175.736 -1.796 RESID 57 (W): CA 55.410 55.410 57.719 -2.309 RESID 57 (W): CB 34.470 34.470 31.964 2.506 RESID 57 (W): H 6.570 6.570 7.827 -1.257 RESID 58 (G): N 107.610 107.610 105.871 1.739 RESID 58 (G): C 172.730 172.730 172.555 0.175 RESID 58 (G): CA 45.050 45.050 45.462 -0.412 RESID 58 (G): H 9.260 9.260 8.567 0.693 RESID 59 (V): N 118.130 118.130 122.322 -4.192 RESID 59 (V): C 173.000 173.000 173.658 -0.658 RESID 59 (V): CA 59.950 59.950 60.431 -0.481 RESID 59 (V): CB 35.170 35.170 36.325 -1.155 RESID 59 (V): H 9.030 9.030 8.538 0.492 RESID 60 (E): N 127.900 127.900 124.431 3.469 RESID 60 (E): C 174.470 174.470 174.173 0.297 RESID 60 (E): CA 52.940 52.940 54.516 -1.576 RESID 60 (E): CB 35.100 35.100 34.751 0.349 RESID 60 (E): H 9.440 9.440 9.062 0.378 RESID 61 (L): N 127.410 127.410 124.387 3.023 RESID 61 (L): C 174.950 174.950 175.388 -0.438 RESID 61 (L): CA 53.390 53.390 54.252 -0.862 RESID 61 (L): CB 45.980 45.980 45.742 0.238 RESID 61 (L): H 8.740 8.740 8.488 0.252 RESID 62 (V): N 125.750 125.750 122.857 2.893 RESID 62 (V): C 173.960 173.960 174.522 -0.562 RESID 62 (V): CA 61.350 61.350 60.882 0.468 RESID 62 (V): CB 34.740 34.740 33.841 0.899 RESID 62 (V): H 8.790 8.790 8.964 -0.174 RESID 63 (A): N 127.230 127.230 124.915 2.315 RESID 63 (A): C 173.930 173.930 174.564 -0.634 RESID 63 (A): CA 51.140 51.140 52.050 -0.910 RESID 63 (A): CB 22.500 22.500 21.642 0.858 RESID 63 (A): H 8.740 8.740 8.613 0.127 RESID 64 (A): N 120.410 120.410 124.799 -4.389 RESID 64 (A): C 176.770 176.770 176.874 -0.104 RESID 64 (A): CA 51.420 51.420 50.285 1.135 RESID 64 (A): CB 22.590 22.590 20.811 1.779 RESID 64 (A): H 8.290 8.290 8.291 -0.001 RESID 65 (T): N 116.130 116.130 116.586 -0.456 RESID 65 (T): C 171.220 171.220 172.138 -0.918 RESID 65 (T): CA 58.860 58.860 59.785 -0.925 RESID 65 (T): CB 72.020 72.020 68.861 3.159 RESID 65 (T): H 8.760 8.760 8.213 0.547 RESID 66 (P): C 176.720 176.720 175.622 1.098 RESID 66 (P): CA 63.610 63.610 63.086 0.524 RESID 66 (P): CB 32.550 32.550 32.229 0.321 RESID 67 (F): N 120.360 120.360 121.249 -0.889 RESID 67 (F): C 175.480 175.480 175.231 0.249 RESID 67 (F): CA 58.840 58.840 58.048 0.792 RESID 67 (F): CB 40.170 40.170 39.923 0.247 RESID 67 (F): H 8.590 8.590 8.398 0.192 RESID 68 (N): N 119.030 119.030 118.835 0.195 RESID 68 (N): C 174.740 174.740 173.945 0.795 RESID 68 (N): CA 53.430 53.430 52.340 1.090 RESID 68 (N): CB 39.420 39.420 39.825 -0.406 RESID 68 (N): H 8.340 8.340 8.055 0.285 RESID 69 (H): N 119.590 119.590 119.843 -0.253 RESID 69 (H): C 174.370 174.370 175.691 -1.321 RESID 69 (H): CA 55.950 55.950 56.042 -0.092 RESID 69 (H): CB 29.960 29.960 31.130 -1.170 RESID 69 (H): H 8.350 8.350 8.565 -0.215 RESID 70 (Q): N 121.980 121.980 123.209 -1.229 RESID 70 (Q): C 175.740 175.740 175.391 0.349 RESID 70 (Q): CA 56.340 56.340 57.509 -1.169 RESID 70 (Q): CB 29.660 29.660 29.125 0.535 RESID 70 (Q): H 8.350 8.350 8.875 -0.525 RESID 71 (V): N 120.530 120.530 115.765 4.765 RESID 71 (V): C 175.500 175.500 174.442 1.058 RESID 71 (V): CA 62.540 62.540 61.909 0.631 RESID 71 (V): CB 33.090 33.090 31.436 1.654 RESID 71 (V): H 8.020 8.020 7.898 0.122 RESID 72 (D): N 123.910 123.910 121.666 2.244 RESID 72 (D): C 176.300 176.300 176.114 0.186 RESID 72 (D): CA 54.340 54.340 53.520 0.820 RESID 72 (D): CB 41.480 41.480 41.503 -0.023 RESID 72 (D): H 8.280 8.280 7.911 0.369 RESID 73 (V): N 120.580 120.580 118.475 2.105 RESID 73 (V): C 176.350 176.350 176.294 0.056 RESID 73 (V): CA 62.970 62.970 63.808 -0.838 RESID 73 (V): CB 32.550 32.550 31.952 0.598 RESID 73 (V): H 7.960 7.960 8.349 -0.389 RESID 74 (K): N 123.620 123.620 117.942 5.678 RESID 74 (K): C 177.130 177.130 175.559 1.571 RESID 74 (K): CA 57.060 57.060 57.342 -0.282 RESID 74 (K): CB 32.860 32.860 34.669 -1.809 RESID 74 (K): H 8.230 8.230 8.098 0.132 RESID 75 (G): N 109.370 109.370 108.791 0.579 RESID 75 (G): C 174.030 174.030 173.525 0.505 RESID 75 (G): CA 45.800 45.800 44.840 0.960 RESID 75 (G): H 8.160 8.160 7.884 0.276 RESID 76 (L): N 121.660 121.660 120.699 0.961 RESID 76 (L): C 177.410 177.410 177.190 0.220 RESID 76 (L): CA 55.410 55.410 54.811 0.599 RESID 76 (L): CB 42.790 42.790 41.726 1.064 RESID 76 (L): H 8.030 8.030 7.903 0.127 RESID 77 (G): N 109.330 109.330 110.490 -1.160 RESID 77 (G): C 171.800 171.800 173.223 -1.423 RESID 77 (G): CA 44.990 44.990 44.051 0.939 RESID 77 (G): H 8.100 8.100 8.398 -0.298 RESID 78 (P): C 177.740 177.740 177.293 0.447 RESID 78 (P): CA 63.890 63.890 63.624 0.266 RESID 78 (P): CB 32.170 32.170 32.303 -0.133 RESID 79 (G): N 109.530 109.530 105.927 3.603 RESID 79 (G): C 174.460 174.460 174.028 0.432 RESID 79 (G): CA 45.780 45.780 44.683 1.097 RESID 79 (G): H 8.410 8.410 8.325 0.085 RESID 80 (L): N 121.880 121.880 118.971 2.909 RESID 80 (L): C 177.100 177.100 176.538 0.562 RESID 80 (L): CA 55.720 55.720 55.080 0.640 RESID 80 (L): CB 42.580 42.580 43.184 -0.604 RESID 80 (L): H 8.010 8.010 7.908 0.102 RESID 81 (D): N 119.990 119.990 121.334 -1.344 RESID 81 (D): C 176.880 176.880 176.242 0.638 RESID 81 (D): CA 54.770 54.770 53.885 0.885 RESID 81 (D): CB 41.390 41.390 41.760 -0.370 RESID 81 (D): H 8.220 8.220 8.003 0.217 RESID 82 (G): N 109.270 109.270 109.328 -0.058 RESID 82 (G): C 174.190 174.190 173.713 0.477 RESID 82 (G): CA 45.990 45.990 44.539 1.451 RESID 82 (G): H 8.170 8.170 8.246 -0.076 RESID 83 (K): N 121.000 121.000 120.799 0.201 RESID 83 (K): C 176.610 176.610 176.530 0.080 RESID 83 (K): CA 56.620 56.620 55.702 0.918 RESID 83 (K): CB 33.020 33.020 33.390 -0.370 RESID 83 (K): H 7.970 7.970 8.359 -0.389 RESID 84 (L): N 123.120 123.120 122.685 0.435 RESID 84 (L): C 176.920 176.920 176.176 0.744 RESID 84 (L): CA 55.550 55.550 54.704 0.846 RESID 84 (L): CB 42.430 42.430 42.599 -0.169 RESID 84 (L): H 8.130 8.130 8.462 -0.332 RESID 85 (A): N 123.930 123.930 122.565 1.365 RESID 85 (A): C 177.060 177.060 176.706 0.354 RESID 85 (A): CA 52.790 52.790 51.992 0.798 RESID 85 (A): CB 19.670 19.670 19.348 0.322 RESID 85 (A): H 8.040 8.040 8.062 -0.022 RESID 86 (D): N 119.760 119.760 119.379 0.381 RESID 86 (D): C 175.820 175.820 176.316 -0.496 RESID 86 (D): CA 54.520 54.520 54.601 -0.081 RESID 86 (D): CB 41.390 41.390 41.221 0.169 RESID 86 (D): H 8.110 8.110 8.327 -0.217 RESID 87 (I): N 120.620 120.620 126.050 -5.430 RESID 87 (I): C 175.740 175.740 176.119 -0.379 RESID 87 (I): CA 61.160 61.160 62.911 -1.751 RESID 87 (I): CB 39.260 39.260 37.069 2.191 RESID 87 (I): H 7.800 7.800 8.621 -0.821 RESID 88 (K): N 125.820 125.820 125.670 0.150 RESID 88 (K): C 175.340 175.340 175.871 -0.531 RESID 88 (K): CA 56.300 56.300 56.507 -0.207 RESID 88 (K): CB 32.900 32.900 34.005 -1.105 RESID 88 (K): H 8.250 8.250 8.440 -0.190 RESID 89 (Q): N 121.750 121.750 120.790 0.960 RESID 89 (Q): C 175.000 175.000 174.843 0.157 RESID 89 (Q): CA 55.210 55.210 55.234 -0.024 RESID 89 (Q): CB 30.570 30.570 29.948 0.622 RESID 89 (Q): H 8.000 8.000 8.043 -0.042 RESID 90 (L): N 126.660 126.660 128.678 -2.018 RESID 90 (L): C 174.240 174.240 174.849 -0.609 RESID 90 (L): CA 52.720 52.720 52.347 0.373 RESID 90 (L): CB 42.350 42.350 43.024 -0.674 RESID 90 (L): H 8.630 8.630 8.491 0.139 RESID 92 (P): C 173.900 173.900 176.765 -2.865 RESID 92 (P): CA 63.320 63.320 62.902 0.418 RESID 92 (P): CB 31.920 31.920 32.559 -0.639 RESID 93 (T): N 119.770 119.770 114.431 5.339 RESID 93 (T): C 171.360 171.360 174.162 -2.802 RESID 93 (T): CA 62.610 62.610 61.437 1.173 RESID 93 (T): CB 72.680 72.680 70.161 2.519 RESID 93 (T): H 8.290 8.290 8.420 -0.130 RESID 94 (L): N 128.880 128.880 123.113 5.767 RESID 94 (L): C 175.130 175.130 174.655 0.475 RESID 94 (L): CA 53.520 53.520 53.816 -0.296 RESID 94 (L): CB 46.140 46.140 42.950 3.191 RESID 94 (L): H 8.680 8.680 8.835 -0.155 RESID 95 (L): N 123.630 123.630 123.964 -0.334 RESID 95 (L): C 175.540 175.540 175.108 0.432 RESID 95 (L): CA 55.190 55.190 53.379 1.811 RESID 95 (L): CB 45.300 45.300 46.421 -1.121 RESID 95 (L): H 9.580 9.580 9.111 0.469 RESID 96 (L): N 123.150 123.150 126.303 -3.153 RESID 96 (L): C 174.960 174.960 175.186 -0.226 RESID 96 (L): CA 54.420 54.420 54.543 -0.123 RESID 96 (L): CB 44.560 44.560 43.646 0.914 RESID 96 (L): H 8.770 8.770 9.057 -0.287 RESID 97 (Q): N 121.290 121.290 124.589 -3.299 RESID 97 (Q): C 174.380 174.380 174.428 -0.048 RESID 97 (Q): CA 54.740 54.740 54.436 0.304 RESID 97 (Q): CB 36.600 36.600 31.799 4.801 RESID 97 (Q): H 9.480 9.480 8.969 0.511 RESID 98 (Y): N 122.250 122.250 122.211 0.039 RESID 98 (Y): C 173.460 173.460 173.961 -0.501 RESID 98 (Y): CA 55.160 55.160 57.276 -2.116 RESID 98 (Y): CB 42.420 42.420 42.945 -0.525 RESID 98 (Y): H 9.010 9.010 8.300 0.710 RESID 99 (Y): N 126.860 126.860 122.308 4.552 RESID 99 (Y): C 175.380 175.380 173.769 1.611 RESID 99 (Y): CA 54.220 54.220 54.375 -0.155 RESID 99 (Y): CB 38.890 38.890 38.044 0.846 RESID 99 (Y): H 8.300 8.300 7.539 0.761 RESID 100 (P): C 178.330 178.330 177.157 1.173 RESID 100 (P): CA 64.750 64.750 64.654 0.095 RESID 100 (P): CB 32.130 32.130 32.199 -0.069 RESID 101 (M): N 114.520 114.520 115.246 -0.726 RESID 101 (M): C 178.240 178.240 175.475 2.765 RESID 101 (M): CA 53.500 53.500 54.474 -0.974 RESID 101 (M): CB 30.160 30.160 32.910 -2.750 RESID 101 (M): H 9.390 9.390 7.913 1.477 RESID 102 (G): N 117.500 117.500 108.045 9.455 RESID 102 (G): C 175.690 175.690 174.248 1.442 RESID 102 (G): CA 46.760 46.760 44.990 1.770 RESID 102 (G): H 8.640 8.640 7.540 1.100 RESID 103 (G): N 111.030 111.030 111.665 -0.635 RESID 103 (G): C 174.070 174.070 174.400 -0.330 RESID 103 (G): CA 46.140 46.140 44.731 1.409 RESID 103 (G): H 9.390 9.390 8.308 1.082 RESID 104 (T): N 109.290 109.290 113.282 -3.992 RESID 104 (T): C 174.290 174.290 174.677 -0.387 RESID 104 (T): CA 60.900 60.900 60.102 0.798 RESID 104 (T): CB 72.070 72.070 70.227 1.843 RESID 104 (T): H 7.290 7.290 7.723 -0.433 RESID 105 (N): C 175.050 175.050 174.990 0.060 RESID 105 (N): CA 52.880 52.880 52.943 -0.063 RESID 105 (N): CB 38.260 38.260 38.737 -0.477 RESID 106 (S): N 113.000 113.000 116.898 -3.898 RESID 106 (S): C 176.000 176.000 174.227 1.773 RESID 106 (S): CA 58.700 58.700 57.873 0.827 RESID 106 (S): CB 64.540 64.540 64.386 0.154 RESID 106 (S): H 7.450 7.450 7.529 -0.079 RESID 107 (A): N 132.220 132.220 124.902 7.318 RESID 107 (A): C 176.610 176.610 177.235 -0.625 RESID 107 (A): CA 54.380 54.380 53.337 1.043 RESID 107 (A): CB 18.690 18.690 19.050 -0.360 RESID 107 (A): H 8.870 8.870 8.441 0.429 RESID 108 (F): N 116.050 116.050 118.942 -2.892 RESID 108 (F): C 174.270 174.270 175.437 -1.167 RESID 108 (F): CA 56.140 56.140 58.657 -2.517 RESID 108 (F): CB 40.520 40.520 39.290 1.230 RESID 108 (F): H 7.550 7.550 8.039 -0.489 RESID 109 (Q): N 128.260 128.260 125.684 2.576 RESID 109 (Q): C 172.300 172.300 173.669 -1.369 RESID 109 (Q): CA 52.310 52.310 52.381 -0.071 RESID 109 (Q): CB 29.050 29.050 29.786 -0.736 RESID 109 (Q): H 9.060 9.060 8.390 0.670 RESID 110 (P): C 175.020 175.020 175.050 -0.030 RESID 110 (P): CA 61.550 61.550 62.616 -1.066 RESID 110 (P): CB 33.280 33.280 32.215 1.065 RESID 111 (Y): N 115.730 115.730 121.011 -5.281 RESID 111 (Y): C 173.850 173.850 175.310 -1.460 RESID 111 (Y): CA 56.470 56.470 57.057 -0.587 RESID 111 (Y): CB 38.650 38.650 41.716 -3.066 RESID 111 (Y): H 8.500 8.500 8.295 0.205 RESID 112 (G): N 103.570 103.570 110.405 -6.835 RESID 112 (G): C 172.020 172.020 173.152 -1.132 RESID 112 (G): CA 43.950 43.950 44.638 -0.688 RESID 112 (G): H 8.110 8.110 8.430 -0.320 RESID 113 (G): N 108.510 108.510 107.144 1.366 RESID 113 (G): C 171.540 171.540 172.363 -0.823 RESID 113 (G): CA 46.120 46.120 44.510 1.610 RESID 113 (G): H 9.080 9.080 8.131 0.949 RESID 114 (L): N 120.270 120.270 122.029 -1.759 RESID 114 (L): C 175.810 175.810 174.877 0.933 RESID 114 (L): CA 53.920 53.920 54.175 -0.255 RESID 114 (L): CB 47.940 47.940 46.727 1.213 RESID 114 (L): H 8.620 8.620 8.579 0.041 RESID 115 (G): N 110.620 110.620 112.177 -1.557 RESID 115 (G): C 171.560 171.560 172.680 -1.120 RESID 115 (G): CA 46.940 46.940 44.296 2.644 RESID 115 (G): H 9.000 9.000 8.652 0.348 RESID 116 (V): N 113.600 113.600 123.830 -10.230 RESID 116 (V): C 174.120 174.120 174.449 -0.329 RESID 116 (V): CA 58.970 58.970 61.041 -2.071 RESID 116 (V): CB 36.600 36.600 34.444 2.156 RESID 116 (V): H 8.680 8.680 7.704 0.976 RESID 117 (N): N 120.020 120.020 122.046 -2.026 RESID 117 (N): CA 52.190 52.190 52.595 -0.405 RESID 117 (N): CB 42.450 42.450 41.776 0.674 RESID 117 (N): H 8.840 8.840 8.626 0.214 RESID 119 (T): C 174.350 174.350 173.502 0.848 RESID 119 (T): CA 63.140 63.140 60.632 2.508 RESID 119 (T): CB 70.170 70.170 70.925 -0.755 RESID 120 (T): N 114.120 114.120 113.975 0.145 RESID 120 (T): C 174.220 174.220 172.872 1.348 RESID 120 (T): CA 61.900 61.900 61.543 0.357 RESID 120 (T): CB 70.140 70.140 69.835 0.305 RESID 120 (T): H 7.570 7.570 7.614 -0.044 RESID 121 (F): N 121.230 121.230 123.504 -2.274 RESID 121 (F): C 174.910 174.910 174.186 0.724 RESID 121 (F): CA 58.720 58.720 56.736 1.984 RESID 121 (F): CB 40.470 40.470 40.944 -0.474 RESID 121 (F): H 7.830 7.830 8.223 -0.393 RESID 122 (F): C 175.070 175.070 174.632 0.438 RESID 122 (F): CA 57.890 57.890 58.591 -0.701 RESID 122 (F): CB 39.870 39.870 39.499 0.371 RESID 123 (D): N 122.170 122.170 121.691 0.479 RESID 123 (D): C 176.150 176.150 177.638 -1.488 RESID 123 (D): CA 54.530 54.530 55.028 -0.498 RESID 123 (D): CB 41.830 41.830 41.398 0.432 RESID 123 (D): H 7.950 7.950 8.339 -0.389 RESID 124 (E): N 122.690 122.690 119.656 3.034 RESID 124 (E): C 176.630 176.630 178.113 -1.483 RESID 124 (E): CA 57.620 57.620 58.115 -0.496 RESID 124 (E): CB 30.450 30.450 30.020 0.430 RESID 124 (E): H 8.340 8.340 8.406 -0.066 RESID 125 (D): N 121.280 121.280 119.453 1.827 RESID 125 (D): C 176.940 176.940 179.084 -2.144 RESID 125 (D): CA 55.180 55.180 57.603 -2.423 RESID 125 (D): CB 41.220 41.220 40.630 0.590 RESID 125 (D): H 8.310 8.310 8.469 -0.159 RESID 126 (L): N 122.830 122.830 119.915 2.915 RESID 126 (L): C 178.020 178.020 177.852 0.168 RESID 126 (L): CA 56.450 56.450 56.972 -0.522 RESID 126 (L): CB 42.150 42.150 41.968 0.182 RESID 126 (L): H 8.010 8.010 8.269 -0.259 RESID 127 (A): N 122.660 122.660 119.727 2.933 RESID 127 (A): C 178.600 178.600 177.470 1.130 RESID 127 (A): CA 53.780 53.780 52.845 0.935 RESID 127 (A): CB 19.000 19.000 19.157 -0.157 RESID 127 (A): H 8.100 8.100 7.789 0.311 RESID 128 (S): N 113.740 113.740 112.006 1.734 RESID 128 (S): C 175.010 175.010 173.941 1.069 RESID 128 (S): CA 59.580 59.580 59.128 0.452 RESID 128 (S): CB 63.800 63.800 62.049 1.751 RESID 128 (S): H 7.920 7.920 7.711 0.209 RESID 129 (N): N 120.300 120.300 120.371 -0.071 RESID 129 (N): C 175.590 175.590 175.281 0.309 RESID 129 (N): CA 54.180 54.180 53.867 0.313 RESID 129 (N): CB 38.900 38.900 40.109 -1.209 RESID 129 (N): H 8.120 8.120 8.729 -0.609 RESID 130 (R): N 120.630 120.630 121.387 -0.757 RESID 130 (R): C 176.720 176.720 175.586 1.134 RESID 130 (R): CA 57.240 57.240 55.844 1.396 RESID 130 (R): CB 30.500 30.500 31.359 -0.859 RESID 130 (R): H 8.050 8.050 8.392 -0.342 RESID 131 (K): N 121.150 121.150 122.489 -1.339 RESID 131 (K): C 176.750 176.750 176.309 0.441 RESID 131 (K): CA 57.050 57.050 56.708 0.342 RESID 131 (K): CB 32.870 32.870 33.296 -0.426 RESID 131 (K): H 8.020 8.020 8.580 -0.560 RESID 132 (A): N 124.110 124.110 123.476 0.634 RESID 132 (A): C 177.680 177.680 177.659 0.021 RESID 132 (A): CA 53.070 53.070 51.458 1.612 RESID 132 (A): CB 19.250 19.250 17.732 1.518 RESID 132 (A): H 8.010 8.010 8.116 -0.106 RESID 133 (Q): N 118.830 118.830 121.980 -3.150 RESID 133 (Q): C 176.380 176.380 176.073 0.307 RESID 133 (Q): CA 56.400 56.400 56.086 0.314 RESID 133 (Q): CB 29.670 29.670 29.276 0.394 RESID 133 (Q): H 8.070 8.070 8.481 -0.411 RESID 134 (G): N 109.400 109.400 106.512 2.888 RESID 134 (G): C 174.060 174.060 173.405 0.655 RESID 134 (G): CA 45.690 45.690 44.846 0.844 RESID 134 (G): H 8.150 8.150 7.653 0.497 RESID 135 (F): N 120.480 120.480 120.942 -0.462 RESID 135 (F): C 176.000 176.000 175.687 0.313 RESID 135 (F): CA 58.370 58.370 58.221 0.149 RESID 135 (F): CB 39.710 39.710 39.996 -0.286 RESID 135 (F): H 8.060 8.060 8.622 -0.562 RESID 136 (S): N 116.740 116.740 115.193 1.547 RESID 136 (S): C 174.620 174.620 173.323 1.297 RESID 136 (S): CA 58.870 58.870 57.891 0.980 RESID 136 (S): CB 64.200 64.200 64.939 -0.739 RESID 136 (S): H 8.160 8.160 8.092 0.068 RESID 137 (S): N 117.650 117.650 119.740 -2.090 RESID 137 (S): C 174.410 174.410 174.219 0.191 RESID 137 (S): CA 58.880 58.880 59.439 -0.559 RESID 137 (S): CB 64.140 64.140 63.604 0.536 RESID 137 (S): H 8.140 8.140 8.665 -0.525 RESID 138 (M): N 121.980 121.980 124.405 -2.425 RESID 138 (M): C 175.680 175.680 175.712 -0.032 RESID 138 (M): CA 56.180 56.180 55.508 0.672 RESID 138 (M): CB 33.240 33.240 33.165 0.075 RESID 138 (M): H 8.110 8.110 8.317 -0.207 RESID 139 (K): N 122.110 122.110 119.768 2.342 RESID 139 (K): C 176.220 176.220 176.319 -0.099 RESID 139 (K): CA 56.370 56.370 56.621 -0.251 RESID 139 (K): CB 33.220 33.220 32.514 0.706 RESID 139 (K): H 8.140 8.140 7.917 0.223 RESID 140 (L): N 123.860 123.860 117.729 6.131 RESID 140 (L): C 177.100 177.100 176.152 0.948 RESID 140 (L): CA 55.710 55.710 55.545 0.165 RESID 140 (L): CB 42.460 42.460 41.979 0.481 RESID 140 (L): H 8.140 8.140 8.303 -0.163 RESID 141 (Q): N 120.350 120.350 119.834 0.516 RESID 141 (Q): C 175.170 175.170 175.213 -0.043 RESID 141 (Q): CA 56.200 56.200 55.472 0.728 RESID 141 (Q): CB 29.950 29.950 31.660 -1.710 RESID 141 (Q): H 8.210 8.210 8.425 -0.215 RESID 142 (D): N 120.950 120.950 121.678 -0.728 RESID 142 (D): C 175.840 175.840 175.436 0.404 RESID 142 (D): CA 54.700 54.700 54.208 0.492 RESID 142 (D): CB 41.760 41.760 41.227 0.533 RESID 142 (D): H 8.120 8.120 8.572 -0.452 RESID 143 (S): N 114.880 114.880 116.017 -1.137 RESID 143 (S): C 173.290 173.290 175.012 -1.722 RESID 143 (S): CA 58.450 58.450 57.924 0.526 RESID 143 (S): CB 64.760 64.760 63.803 0.958 RESID 143 (S): H 7.960 7.960 7.885 0.075 RESID 144 (W): N 123.110 123.110 127.121 -4.011 RESID 144 (W): C 175.880 175.880 175.959 -0.079 RESID 144 (W): CA 56.420 56.420 57.063 -0.643 RESID 144 (W): CB 31.160 31.160 30.206 0.954 RESID 144 (W): H 8.080 8.080 8.479 -0.399 RESID 145 (G): N 110.410 110.410 109.722 0.688 RESID 145 (G): C 172.870 172.870 173.228 -0.358 RESID 145 (G): CA 45.130 45.130 44.899 0.231 RESID 145 (G): H 8.660 8.660 8.196 0.464 RESID 148 (G): C 171.800 171.800 173.459 -1.659 RESID 148 (G): CA 44.140 44.140 44.413 -0.273 RESID 149 (E): N 123.070 123.070 118.783 4.287 RESID 149 (E): C 174.210 174.210 174.174 0.036 RESID 149 (E): CA 55.120 55.120 55.943 -0.823 RESID 149 (E): CB 37.410 37.410 33.876 3.534 RESID 149 (E): H 8.550 8.550 8.050 0.500 RESID 150 (L): N 126.130 126.130 122.163 3.967 RESID 150 (L): C 174.410 174.410 175.608 -1.198 RESID 150 (L): CA 54.260 54.260 53.309 0.951 RESID 150 (L): CB 47.510 47.510 45.549 1.961 RESID 150 (L): H 8.550 8.550 8.200 0.350 RESID 151 (G): N 109.500 109.500 109.182 0.318 RESID 151 (G): C 170.610 170.610 171.983 -1.373 RESID 151 (G): CA 45.980 45.980 44.429 1.550 RESID 151 (G): H 8.090 8.090 8.701 -0.611 RESID 152 (F): N 110.960 110.960 121.442 -10.482 RESID 152 (F): C 171.510 171.510 174.405 -2.895 RESID 152 (F): CA 58.170 58.170 57.472 0.698 RESID 152 (F): CB 41.690 41.690 43.115 -1.425 RESID 152 (F): H 8.380 8.380 8.093 0.287 RESID 153 (D): N 118.880 118.880 124.447 -5.567 RESID 153 (D): C 176.520 176.520 174.859 1.661 RESID 153 (D): CA 52.940 52.940 53.430 -0.490 RESID 153 (D): CB 44.540 44.540 43.237 1.303 RESID 153 (D): H 7.970 7.970 8.730 -0.760 RESID 154 (Y): N 123.630 123.630 127.100 -3.470 RESID 154 (Y): C 175.610 175.610 174.356 1.254 RESID 154 (Y): CA 57.310 57.310 56.547 0.763 RESID 154 (Y): CB 42.040 42.040 40.004 2.037 RESID 154 (Y): H 9.730 9.730 9.095 0.635 RESID 155 (M): N 126.190 126.190 127.255 -1.065 RESID 155 (M): C 174.970 174.970 175.456 -0.486 RESID 155 (M): CA 54.720 54.720 57.225 -2.505 RESID 155 (M): CB 28.300 28.300 32.419 -4.119 RESID 155 (M): H 8.600 8.600 8.485 0.115 RESID 156 (L): N 125.290 125.290 124.771 0.519 RESID 156 (L): C 177.680 177.680 177.864 -0.184 RESID 156 (L): CA 56.040 56.040 55.466 0.574 RESID 156 (L): CB 43.040 43.040 43.458 -0.418 RESID 156 (L): H 9.190 9.190 8.642 0.548 RESID 157 (N): N 114.690 114.690 116.213 -1.523 RESID 157 (N): C 173.640 173.640 177.192 -3.552 RESID 157 (N): CA 52.650 52.650 56.772 -4.122 RESID 157 (N): CB 37.270 37.270 36.895 0.375 RESID 157 (N): H 8.060 8.060 8.292 -0.232 RESID 158 (E): N 114.530 114.530 120.994 -6.464 RESID 158 (E): C 176.090 176.090 177.357 -1.267 RESID 158 (E): CA 60.010 60.010 58.711 1.300 RESID 158 (E): CB 29.730 29.730 30.042 -0.312 RESID 158 (E): H 8.560 8.560 8.493 0.067 RESID 159 (H): N 110.480 110.480 116.428 -5.948 RESID 159 (H): C 173.130 173.130 174.237 -1.107 RESID 159 (H): CA 56.770 56.770 54.734 2.036 RESID 159 (H): CB 32.630 32.630 28.962 3.668 RESID 159 (H): H 8.190 8.190 7.872 0.318 RESID 160 (A): N 122.890 122.890 119.505 3.385 RESID 160 (A): C 176.200 176.200 175.020 1.180 RESID 160 (A): CA 51.730 51.730 53.324 -1.593 RESID 160 (A): CB 21.560 21.560 18.101 3.459 RESID 160 (A): H 8.400 8.400 7.511 0.889 RESID 161 (L): N 116.540 116.540 118.699 -2.159 RESID 161 (L): C 174.930 174.930 176.150 -1.220 RESID 161 (L): CA 54.280 54.280 53.375 0.905 RESID 161 (L): CB 45.640 45.640 43.540 2.100 RESID 161 (L): H 8.590 8.590 7.969 0.621 RESID 162 (F): N 121.780 121.780 123.842 -2.062 RESID 162 (F): C 171.960 171.960 174.854 -2.894 RESID 162 (F): CA 56.420 56.420 57.633 -1.213 RESID 162 (F): CB 43.340 43.340 41.306 2.034 RESID 162 (F): H 9.180 9.180 9.130 0.050 RESID 163 (N): N 127.850 127.850 126.219 1.631 RESID 163 (N): C 171.320 171.320 174.024 -2.704 RESID 163 (N): CA 52.340 52.340 52.784 -0.444 RESID 163 (N): CB 46.410 46.410 41.199 5.211 RESID 163 (N): H 7.700 7.700 7.999 -0.299 RESID 164 (M): N 119.950 119.950 121.986 -2.036 RESID 164 (M): C 172.830 172.830 174.896 -2.066 RESID 164 (M): CA 55.180 55.180 54.441 0.739 RESID 164 (M): CB 37.770 37.770 37.589 0.181 RESID 164 (M): H 7.070 7.070 8.961 -1.891 RESID 165 (A): N 120.600 120.600 123.885 -3.285 RESID 165 (A): C 174.240 174.240 175.343 -1.103 RESID 165 (A): CA 51.630 51.630 51.872 -0.242 RESID 165 (A): CB 22.330 22.330 21.163 1.167 RESID 165 (A): H 8.290 8.290 8.546 -0.256 RESID 166 (V): N 117.900 117.900 124.079 -6.179 RESID 166 (V): C 172.950 172.950 175.700 -2.750 RESID 166 (V): CA 59.710 59.710 61.570 -1.860 RESID 166 (V): CB 35.290 35.290 34.949 0.341 RESID 166 (V): H 8.720 8.720 8.775 -0.055 RESID 171 (I): C 175.750 175.750 175.135 0.615 RESID 171 (I): CA 61.720 61.720 62.080 -0.360 RESID 171 (I): CB 39.300 39.300 39.135 0.165 RESID 172 (D): N 124.070 124.070 119.964 4.106 RESID 172 (D): C 176.590 176.590 175.419 1.171 RESID 172 (D): CA 54.460 54.460 53.666 0.794 RESID 172 (D): CB 41.410 41.410 42.483 -1.073 RESID 172 (D): H 8.460 8.460 8.007 0.453 RESID 173 (T): N 115.570 115.570 112.528 3.042 RESID 173 (T): C 175.030 175.030 174.264 0.766 RESID 173 (T): CA 62.680 62.680 61.940 0.740 RESID 173 (T): CB 69.840 69.840 69.128 0.712 RESID 173 (T): H 8.080 8.080 8.276 -0.196 RESID 174 (K): N 122.680 122.680 125.062 -2.382 RESID 174 (K): C 176.340 176.340 175.941 0.399 RESID 174 (K): CA 56.820 56.820 56.157 0.663 RESID 174 (K): CB 32.790 32.790 32.959 -0.169 RESID 174 (K): H 8.180 8.180 8.658 -0.478 RESID 175 (A): N 124.050 124.050 123.253 0.797 RESID 175 (A): C 177.550 177.550 177.292 0.258 RESID 175 (A): CA 52.840 52.840 52.453 0.387 RESID 175 (A): CB 19.580 19.580 19.316 0.264 RESID 175 (A): H 8.050 8.050 8.004 0.046 RESID 176 (S): N 114.920 114.920 115.740 -0.820 RESID 176 (S): C 174.240 174.240 174.378 -0.138 RESID 176 (S): CA 58.390 58.390 58.280 0.110 RESID 176 (S): CB 64.370 64.370 63.398 0.972 RESID 176 (S): H 8.070 8.070 8.440 -0.370 RESID 177 (I): N 121.650 121.650 125.577 -3.927 RESID 177 (I): C 174.990 174.990 175.869 -0.879 RESID 177 (I): CA 61.570 61.570 61.926 -0.356 RESID 177 (I): CB 39.100 39.100 38.447 0.653 RESID 177 (I): H 7.960 7.960 8.064 -0.104 RESID 178 (N): N 127.040 127.040 123.435 3.605 RESID 178 (N): C 179.160 179.160 175.218 3.942 RESID 178 (N): CA 55.100 55.100 53.683 1.417 RESID 178 (N): CB 41.300 41.300 38.972 2.328 RESID 178 (N): H 7.850 7.850 8.237 -0.387 RESID 180 (P): C 177.520 177.520 176.668 0.852 RESID 180 (P): CA 63.980 63.980 62.553 1.427 RESID 180 (P): CB 32.190 32.190 32.282 -0.092 RESID 181 (S): N 115.600 115.600 114.231 1.369 RESID 181 (S): C 174.710 174.710 174.656 0.054 RESID 181 (S): CA 58.900 58.900 58.637 0.263 RESID 181 (S): CB 64.070 64.070 63.178 0.892 RESID 181 (S): H 8.260 8.260 8.185 0.075 RESID 182 (A): N 125.880 125.880 124.830 1.050 RESID 182 (A): C 177.560 177.560 175.950 1.610 RESID 182 (A): CA 53.090 53.090 51.977 1.113 RESID 182 (A): CB 19.310 19.310 19.962 -0.652 RESID 182 (A): H 8.130 8.130 7.674 0.456 RESID 183 (L): N 119.980 119.980 120.382 -0.402 RESID 183 (L): C 177.850 177.850 176.640 1.210 RESID 183 (L): CA 55.650 55.650 54.881 0.769 RESID 183 (L): CB 42.530 42.530 44.974 -2.444 RESID 183 (L): H 7.940 7.940 8.369 -0.429 RESID 184 (G): N 109.250 109.250 109.498 -0.248 RESID 184 (G): C 174.250 174.250 173.916 0.334 RESID 184 (G): CA 45.830 45.830 45.465 0.365 RESID 184 (G): H 8.150 8.150 8.552 -0.402 RESID 185 (V): N 118.830 118.830 121.162 -2.332 RESID 185 (V): C 175.890 175.890 176.079 -0.189 RESID 185 (V): CA 62.740 62.740 62.459 0.281 RESID 185 (V): CB 32.770 32.770 32.608 0.162 RESID 185 (V): H 7.760 7.760 8.051 -0.291 RESID 186 (N): N 121.850 121.850 117.191 4.659 RESID 186 (N): C 174.970 174.970 174.905 0.065 RESID 186 (N): CA 53.590 53.590 54.026 -0.436 RESID 186 (N): CB 39.160 39.160 38.435 0.725 RESID 186 (N): H 8.380 8.380 8.133 0.247 RESID 187 (K): N 122.120 122.120 122.274 -0.154 RESID 187 (K): C 176.490 176.490 176.451 0.039 RESID 187 (K): CA 56.750 56.750 56.139 0.611 RESID 187 (K): CB 33.250 33.250 31.937 1.313 RESID 187 (K): H 8.140 8.140 8.477 -0.337 RESID 188 (T): N 115.250 115.250 114.020 1.230 RESID 188 (T): C 174.250 174.250 174.639 -0.389 RESID 188 (T): CA 62.360 62.360 61.690 0.671 RESID 188 (T): CB 70.280 70.280 70.291 -0.011 RESID 188 (T): H 8.100 8.100 8.452 -0.352 RESID 189 (K): N 123.780 123.780 119.676 4.104 RESID 189 (K): C 176.090 176.090 176.332 -0.242 RESID 189 (K): CA 56.590 56.590 57.197 -0.607 RESID 189 (K): CB 33.350 33.350 32.497 0.853 RESID 189 (K): H 8.110 8.110 7.937 0.173 RESID 190 (V): N 120.920 120.920 114.258 6.662 RESID 190 (V): C 175.590 175.590 175.857 -0.267 RESID 190 (V): CA 62.400 62.400 63.160 -0.760 RESID 190 (V): CB 32.990 32.990 32.499 0.491 RESID 190 (V): H 8.040 8.040 8.379 -0.339 RESID 191 (D): N 123.790 123.790 118.837 4.953 RESID 191 (D): C 175.750 175.750 175.899 -0.149 RESID 191 (D): CA 54.650 54.650 55.802 -1.152 RESID 191 (D): CB 41.450 41.450 43.749 -2.299 RESID 191 (D): H 8.240 8.240 7.855 0.385 RESID 192 (V): N 118.850 118.850 112.393 6.457 RESID 192 (V): C 175.380 175.380 174.337 1.043 RESID 192 (V): CA 62.110 62.110 62.864 -0.753 RESID 192 (V): CB 33.290 33.290 33.683 -0.393 RESID 192 (V): H 7.860 7.860 7.531 0.329 RESID 193 (D): N 124.190 124.190 119.369 4.821 RESID 193 (D): C 175.630 175.630 174.756 0.874 RESID 193 (D): CA 54.540 54.540 55.658 -1.119 RESID 193 (D): CB 41.410 41.410 39.498 1.912 RESID 193 (D): H 8.310 8.310 8.534 -0.224 RESID 194 (V): N 119.580 119.580 116.171 3.409 RESID 194 (V): C 174.950 174.950 174.305 0.645 RESID 194 (V): CA 61.770 61.770 61.310 0.460 RESID 194 (V): CB 33.680 33.680 35.190 -1.510 RESID 194 (V): H 7.890 7.890 7.515 0.375 RESID 195 (D): N 125.660 125.660 125.081 0.579 RESID 195 (D): C 174.290 174.290 173.884 0.406 RESID 195 (D): CA 51.940 51.940 52.136 -0.196 RESID 195 (D): CB 40.950 40.950 40.582 0.368 RESID 195 (D): H 8.410 8.410 8.188 0.222 RESID 198 (V): C 173.940 173.940 174.611 -0.671 RESID 198 (V): CA 61.270 61.270 61.060 0.210 RESID 198 (V): CB 35.910 35.910 33.176 2.734 RESID 199 (Y): N 123.780 123.780 122.011 1.769 RESID 199 (Y): C 174.150 174.150 174.079 0.071 RESID 199 (Y): CA 56.220 56.220 55.380 0.840 RESID 199 (Y): CB 41.660 41.660 40.991 0.669 RESID 199 (Y): H 8.540 8.540 7.443 1.097 RESID 200 (M): N 123.920 123.920 123.113 0.807 RESID 200 (M): C 173.810 173.810 175.050 -1.240 RESID 200 (M): CA 54.710 54.710 54.780 -0.070 RESID 200 (M): CB 37.110 37.110 34.899 2.211 RESID 200 (M): H 9.130 9.130 8.268 0.862 RESID 201 (I): N 123.670 123.670 117.880 5.790 RESID 201 (I): C 174.030 174.030 174.296 -0.266 RESID 201 (I): CA 59.820 59.820 58.832 0.988 RESID 201 (I): CB 41.720 41.720 41.663 0.057 RESID 201 (I): H 8.030 8.030 8.600 -0.570 RESID 202 (G): N 112.910 112.910 110.360 2.550 RESID 202 (G): C 170.280 170.280 171.855 -1.575 RESID 202 (G): CA 46.800 46.800 45.197 1.603 RESID 202 (G): H 8.580 8.580 7.518 1.062 RESID 203 (F): N 116.240 116.240 117.584 -1.344 RESID 203 (F): C 173.940 173.940 175.002 -1.062 RESID 203 (F): CA 55.890 55.890 55.629 0.261 RESID 203 (F): CB 45.060 45.060 43.315 1.745 RESID 203 (F): H 8.620 8.620 7.996 0.624 RESID 204 (G): N 105.610 105.610 105.979 -0.369 RESID 204 (G): C 171.190 171.190 172.146 -0.956 RESID 204 (G): CA 46.720 46.720 44.618 2.102 RESID 204 (G): H 8.960 8.960 8.275 0.685 RESID 205 (Y): N 121.160 121.160 122.801 -1.641 RESID 205 (Y): C 173.030 173.030 175.214 -2.184 RESID 205 (Y): CA 57.190 57.190 56.764 0.426 RESID 205 (Y): CB 44.400 44.400 42.344 2.055 RESID 205 (Y): H 9.380 9.380 8.612 0.768 RESID 206 (K): N 126.970 126.970 123.686 3.284 RESID 206 (K): C 174.210 174.210 176.269 -2.059 RESID 206 (K): CA 54.770 54.770 55.245 -0.475 RESID 206 (K): CB 34.440 34.440 35.140 -0.700 RESID 206 (K): H 8.380 8.380 8.649 -0.269 RESID 207 (F): N 126.330 126.330 123.780 2.550 RESID 207 (F): C 175.020 175.020 174.730 0.290 RESID 207 (F): CA 58.170 58.170 57.111 1.059 RESID 207 (F): CB 40.920 40.920 39.886 1.034 RESID 207 (F): H 9.290 9.290 8.839 0.451 RESID 208 (L): N 122.740 122.740 124.093 -1.353 RESID 208 (L): C 176.510 176.510 176.944 -0.434 RESID 208 (L): CA 54.910 54.910 54.197 0.714 RESID 208 (L): CB 43.830 43.830 43.201 0.629 RESID 208 (L): H 8.310 8.310 8.385 -0.075 N HA C CA CB H RESID 3 (K): 1.043 ----- -1.874 -0.016 0.525 0.253 RESID 4 (A): -1.455 ----- 0.809 0.641 0.920 0.309 RESID 5 (G): -0.075 ----- 0.044 0.417 ----- 0.941 RESID 6 (D): 0.867 ----- -0.434 0.763 -0.061 0.058 RESID 7 (F): -5.492 ----- 0.157 -0.458 -0.003 -0.174 RESID 8 (I): 4.040 ----- -0.680 3.099 0.510 1.154 RESID 9 (I): 0.237 ----- -1.439 -1.372 2.119 -0.290 RESID 10 (R): -2.797 ----- -0.855 -0.157 -1.511 0.589 RESID 11 (G): -7.346 ----- -0.508 -0.631 ----- 0.718 RESID 12 (G): -4.297 ----- -0.045 1.198 ----- 0.062 RESID 13 (F): 1.911 ----- 0.514 -0.362 -2.700 -0.365 RESID 14 (A): 3.736 ----- -0.089 -1.219 -1.665 0.421 RESID 15 (T): 1.680 ----- ----- 0.142 2.010 1.383 RESID 18 (P): ----- ----- 0.181 0.065 0.343 ----- RESID 19 (D): -1.104 ----- -0.645 0.193 0.495 -0.113 RESID 20 (D): 1.178 ----- 0.508 -1.032 0.108 -0.315 RESID 21 (S): 3.307 ----- 1.843 1.799 1.153 0.644 RESID 22 (S): -2.898 ----- 0.809 0.425 0.323 -0.176 RESID 23 (S): -1.443 ----- -0.170 -0.253 0.734 -0.401 RESID 24 (D): 3.582 ----- 1.432 1.564 -2.742 0.500 RESID 25 (I): 1.272 ----- 0.495 -0.206 1.350 -0.532 RESID 26 (K): -2.747 ----- 0.673 1.478 -1.537 -0.262 RESID 27 (L): -0.013 ----- -0.176 0.798 0.387 -0.224 RESID 28 (D): -0.353 ----- 0.482 -0.101 -0.255 -0.169 RESID 29 (G): 1.773 ----- 0.857 0.931 ----- -0.185 RESID 30 (A): -2.726 ----- 1.522 1.310 0.342 -0.249 RESID 31 (K): 0.325 ----- 1.203 1.177 -0.371 0.398 RESID 32 (Q): -0.919 ----- 0.231 0.568 -1.378 -0.382 RESID 33 (R): -1.107 ----- 0.133 -0.080 0.371 -0.497 RESID 34 (G): 2.010 ----- 0.757 0.796 ----- 0.502 RESID 35 (T): 1.167 ----- 1.068 -0.050 1.508 -0.359 RESID 36 (K): -0.355 ----- 1.654 -0.098 -0.839 0.209 RESID 37 (A): 1.227 ----- 1.092 0.563 -0.202 -0.046 RESID 38 (T): -2.197 ----- -0.382 -0.394 1.650 -0.197 RESID 39 (V): -1.749 ----- -0.507 -1.118 1.029 -0.047 RESID 40 (D): 4.816 ----- -0.067 0.461 0.871 0.120 RESID 41 (S): -0.660 ----- -0.250 -0.729 0.707 -0.145 RESID 42 (D): 0.049 ----- 0.529 0.069 0.186 0.120 RESID 43 (T): 2.854 ----- -0.281 2.537 -0.027 -0.358 RESID 44 (Q): 5.665 ----- -0.946 0.115 -0.391 0.700 RESID 45 (L): 0.555 ----- -0.804 0.168 0.218 -0.385 RESID 46 (G): -0.277 ----- -1.661 -0.659 ----- 0.080 RESID 47 (L): -5.388 ----- -0.199 -0.372 2.139 0.310 RESID 48 (T): -6.863 ----- -0.127 -2.041 0.401 0.844 RESID 49 (F): -4.261 ----- -0.963 -0.895 1.411 -0.489 RESID 50 (T): 0.749 ----- 0.213 0.214 4.479 0.609 RESID 51 (Y): -3.818 ----- 1.033 -0.256 0.468 -0.249 RESID 52 (M): 4.536 ----- 0.509 -1.622 -7.471 0.064 RESID 53 (F): 0.773 ----- -1.206 0.249 -0.185 -1.066 RESID 54 (A): -3.505 ----- -1.311 -2.254 3.888 0.739 RESID 55 (D): -0.568 ----- -0.681 4.753 0.815 -0.128 RESID 56 (K): -10.611 ----- 0.209 -0.919 0.274 -0.293 RESID 57 (W): -4.681 ----- -1.796 -2.309 2.506 -1.257 RESID 58 (G): 1.739 ----- 0.175 -0.412 ----- 0.693 RESID 59 (V): -4.192 ----- -0.658 -0.481 -1.155 0.492 RESID 60 (E): 3.469 ----- 0.297 -1.576 0.349 0.378 RESID 61 (L): 3.023 ----- -0.438 -0.862 0.238 0.252 RESID 62 (V): 2.893 ----- -0.562 0.468 0.899 -0.174 RESID 63 (A): 2.315 ----- -0.634 -0.910 0.858 0.127 RESID 64 (A): -4.389 ----- -0.104 1.135 1.779 -0.001 RESID 65 (T): -0.456 ----- -0.918 -0.925 3.159 0.547 RESID 66 (P): ----- ----- 1.098 0.524 0.321 ----- RESID 67 (F): -0.889 ----- 0.249 0.792 0.247 0.192 RESID 68 (N): 0.195 ----- 0.795 1.090 -0.406 0.285 RESID 69 (H): -0.253 ----- -1.321 -0.092 -1.170 -0.215 RESID 70 (Q): -1.229 ----- 0.349 -1.169 0.535 -0.525 RESID 71 (V): 4.765 ----- 1.058 0.631 1.654 0.122 RESID 72 (D): 2.244 ----- 0.186 0.820 -0.023 0.369 RESID 73 (V): 2.105 ----- 0.056 -0.838 0.598 -0.389 RESID 74 (K): 5.678 ----- 1.571 -0.282 -1.809 0.132 RESID 75 (G): 0.579 ----- 0.505 0.960 ----- 0.276 RESID 76 (L): 0.961 ----- 0.220 0.599 1.064 0.127 RESID 77 (G): -1.160 ----- -1.423 0.939 ----- -0.298 RESID 78 (P): ----- ----- 0.447 0.266 -0.133 ----- RESID 79 (G): 3.603 ----- 0.432 1.097 ----- 0.085 RESID 80 (L): 2.909 ----- 0.562 0.640 -0.604 0.102 RESID 81 (D): -1.344 ----- 0.638 0.885 -0.370 0.217 RESID 82 (G): -0.058 ----- 0.477 1.451 ----- -0.076 RESID 83 (K): 0.201 ----- 0.080 0.918 -0.370 -0.389 RESID 84 (L): 0.435 ----- 0.744 0.846 -0.169 -0.332 RESID 85 (A): 1.365 ----- 0.354 0.798 0.322 -0.022 RESID 86 (D): 0.381 ----- -0.496 -0.081 0.169 -0.217 RESID 87 (I): -5.430 ----- -0.379 -1.751 2.191 -0.821 RESID 88 (K): 0.150 ----- -0.531 -0.207 -1.105 -0.190 RESID 89 (Q): 0.960 ----- 0.157 -0.024 0.622 -0.042 RESID 90 (L): -2.018 ----- -0.609 0.373 -0.674 0.139 RESID 92 (P): ----- ----- -2.865 0.418 -0.639 ----- RESID 93 (T): 5.339 ----- -2.802 1.173 2.519 -0.130 RESID 94 (L): 5.767 ----- 0.475 -0.296 3.191 -0.155 RESID 95 (L): -0.334 ----- 0.432 1.811 -1.121 0.469 RESID 96 (L): -3.153 ----- -0.226 -0.123 0.914 -0.287 RESID 97 (Q): -3.299 ----- -0.048 0.304 4.801 0.511 RESID 98 (Y): 0.039 ----- -0.501 -2.116 -0.525 0.710 RESID 99 (Y): 4.552 ----- 1.611 -0.155 0.846 0.761 RESID 100 (P): ----- ----- 1.173 0.095 -0.069 ----- RESID 101 (M): -0.726 ----- 2.765 -0.974 -2.750 1.477 RESID 102 (G): 9.455 ----- 1.442 1.770 ----- 1.100 RESID 103 (G): -0.635 ----- -0.330 1.409 ----- 1.082 RESID 104 (T): -3.992 ----- -0.387 0.798 1.843 -0.433 RESID 105 (N): ----- ----- 0.060 -0.063 -0.477 ----- RESID 106 (S): -3.898 ----- 1.773 0.827 0.154 -0.079 RESID 107 (A): 7.318 ----- -0.625 1.043 -0.360 0.429 RESID 108 (F): -2.892 ----- -1.167 -2.517 1.230 -0.489 RESID 109 (Q): 2.576 ----- -1.369 -0.071 -0.736 0.670 RESID 110 (P): ----- ----- -0.030 -1.066 1.065 ----- RESID 111 (Y): -5.281 ----- -1.460 -0.587 -3.066 0.205 RESID 112 (G): -6.835 ----- -1.132 -0.688 ----- -0.320 RESID 113 (G): 1.366 ----- -0.823 1.610 ----- 0.949 RESID 114 (L): -1.759 ----- 0.933 -0.255 1.213 0.041 RESID 115 (G): -1.557 ----- -1.120 2.644 ----- 0.348 RESID 116 (V): -10.230 ----- -0.329 -2.071 2.156 0.976 RESID 117 (N): -2.026 ----- ----- -0.405 0.674 0.214 RESID 119 (T): ----- ----- 0.848 2.508 -0.755 ----- RESID 120 (T): 0.145 ----- 1.348 0.357 0.305 -0.044 RESID 121 (F): -2.274 ----- 0.724 1.984 -0.474 -0.393 RESID 122 (F): ----- ----- 0.438 -0.701 0.371 ----- RESID 123 (D): 0.479 ----- -1.488 -0.498 0.432 -0.389 RESID 124 (E): 3.034 ----- -1.483 -0.496 0.430 -0.066 RESID 125 (D): 1.827 ----- -2.144 -2.423 0.590 -0.159 RESID 126 (L): 2.915 ----- 0.168 -0.522 0.182 -0.259 RESID 127 (A): 2.933 ----- 1.130 0.935 -0.157 0.311 RESID 128 (S): 1.734 ----- 1.069 0.452 1.751 0.209 RESID 129 (N): -0.071 ----- 0.309 0.313 -1.209 -0.609 RESID 130 (R): -0.757 ----- 1.134 1.396 -0.859 -0.342 RESID 131 (K): -1.339 ----- 0.441 0.342 -0.426 -0.560 RESID 132 (A): 0.634 ----- 0.021 1.612 1.518 -0.106 RESID 133 (Q): -3.150 ----- 0.307 0.314 0.394 -0.411 RESID 134 (G): 2.888 ----- 0.655 0.844 ----- 0.497 RESID 135 (F): -0.462 ----- 0.313 0.149 -0.286 -0.562 RESID 136 (S): 1.547 ----- 1.297 0.980 -0.739 0.068 RESID 137 (S): -2.090 ----- 0.191 -0.559 0.536 -0.525 RESID 138 (M): -2.425 ----- -0.032 0.672 0.075 -0.207 RESID 139 (K): 2.342 ----- -0.099 -0.251 0.706 0.223 RESID 140 (L): 6.131 ----- 0.948 0.165 0.481 -0.163 RESID 141 (Q): 0.516 ----- -0.043 0.728 -1.710 -0.215 RESID 142 (D): -0.728 ----- 0.404 0.492 0.533 -0.452 RESID 143 (S): -1.137 ----- -1.722 0.526 0.958 0.075 RESID 144 (W): -4.011 ----- -0.079 -0.643 0.954 -0.399 RESID 145 (G): 0.688 ----- -0.358 0.231 ----- 0.464 RESID 148 (G): ----- ----- -1.659 -0.273 ----- ----- RESID 149 (E): 4.287 ----- 0.036 -0.823 3.534 0.500 RESID 150 (L): 3.967 ----- -1.198 0.951 1.961 0.350 RESID 151 (G): 0.318 ----- -1.373 1.550 ----- -0.611 RESID 152 (F): -10.482 ----- -2.895 0.698 -1.425 0.287 RESID 153 (D): -5.567 ----- 1.661 -0.490 1.303 -0.760 RESID 154 (Y): -3.470 ----- 1.254 0.763 2.037 0.635 RESID 155 (M): -1.065 ----- -0.486 -2.505 -4.119 0.115 RESID 156 (L): 0.519 ----- -0.184 0.574 -0.418 0.548 RESID 157 (N): -1.523 ----- -3.552 -4.122 0.375 -0.232 RESID 158 (E): -6.464 ----- -1.267 1.300 -0.312 0.067 RESID 159 (H): -5.948 ----- -1.107 2.036 3.668 0.318 RESID 160 (A): 3.385 ----- 1.180 -1.593 3.459 0.889 RESID 161 (L): -2.159 ----- -1.220 0.905 2.100 0.621 RESID 162 (F): -2.062 ----- -2.894 -1.213 2.034 0.050 RESID 163 (N): 1.631 ----- -2.704 -0.444 5.211 -0.299 RESID 164 (M): -2.036 ----- -2.066 0.739 0.181 -1.891 RESID 165 (A): -3.285 ----- -1.103 -0.242 1.167 -0.256 RESID 166 (V): -6.179 ----- -2.750 -1.860 0.341 -0.055 RESID 171 (I): ----- ----- 0.615 -0.360 0.165 ----- RESID 172 (D): 4.106 ----- 1.171 0.794 -1.073 0.453 RESID 173 (T): 3.042 ----- 0.766 0.740 0.712 -0.196 RESID 174 (K): -2.382 ----- 0.399 0.663 -0.169 -0.478 RESID 175 (A): 0.797 ----- 0.258 0.387 0.264 0.046 RESID 176 (S): -0.820 ----- -0.138 0.110 0.972 -0.370 RESID 177 (I): -3.927 ----- -0.879 -0.356 0.653 -0.104 RESID 178 (N): 3.605 ----- 3.942 1.417 2.328 -0.387 RESID 180 (P): ----- ----- 0.852 1.427 -0.092 ----- RESID 181 (S): 1.369 ----- 0.054 0.263 0.892 0.075 RESID 182 (A): 1.050 ----- 1.610 1.113 -0.652 0.456 RESID 183 (L): -0.402 ----- 1.210 0.769 -2.444 -0.429 RESID 184 (G): -0.248 ----- 0.334 0.365 ----- -0.402 RESID 185 (V): -2.332 ----- -0.189 0.281 0.162 -0.291 RESID 186 (N): 4.659 ----- 0.065 -0.436 0.725 0.247 RESID 187 (K): -0.154 ----- 0.039 0.611 1.313 -0.337 RESID 188 (T): 1.230 ----- -0.389 0.671 -0.011 -0.352 RESID 189 (K): 4.104 ----- -0.242 -0.607 0.853 0.173 RESID 190 (V): 6.662 ----- -0.267 -0.760 0.491 -0.339 RESID 191 (D): 4.953 ----- -0.149 -1.152 -2.299 0.385 RESID 192 (V): 6.457 ----- 1.043 -0.753 -0.393 0.329 RESID 193 (D): 4.821 ----- 0.874 -1.119 1.912 -0.224 RESID 194 (V): 3.409 ----- 0.645 0.460 -1.510 0.375 RESID 195 (D): 0.579 ----- 0.406 -0.196 0.368 0.222 RESID 198 (V): ----- ----- -0.671 0.210 2.734 ----- RESID 199 (Y): 1.769 ----- 0.071 0.840 0.669 1.097 RESID 200 (M): 0.807 ----- -1.240 -0.070 2.211 0.862 RESID 201 (I): 5.790 ----- -0.266 0.988 0.057 -0.570 RESID 202 (G): 2.550 ----- -1.575 1.603 ----- 1.062 RESID 203 (F): -1.344 ----- -1.062 0.261 1.745 0.624 RESID 204 (G): -0.369 ----- -0.956 2.102 ----- 0.685 RESID 205 (Y): -1.641 ----- -2.184 0.426 2.055 0.768 RESID 206 (K): 3.284 ----- -2.059 -0.475 -0.700 -0.269 RESID 207 (F): 2.550 ----- 0.290 1.059 1.034 0.451 RESID 208 (L): -1.353 ----- -0.434 0.714 0.629 -0.075 DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 180 Average Difference: -0.021 +/- 3.390 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 192 Average Difference: 0.082 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 193 Average Difference: -0.165 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 170 Average Difference: -0.406 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 180 Average Difference: -0.061 +/- 0.494 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.271 1.039 RESID 3 (K): N 122.080 122.080 123.817 -1.737 RESID 3 (K): C 173.490 173.490 174.399 -0.909 RESID 3 (K): CA 55.050 55.050 54.819 0.231 RESID 3 (K): CB 35.380 35.380 35.992 -0.612 RESID 3 (K): H 8.620 8.620 7.965 0.655 RESID 4 (A): N 120.860 120.860 121.475 -0.615 RESID 4 (A): C 178.190 178.190 177.884 0.306 RESID 4 (A): CA 53.480 53.480 53.305 0.175 RESID 4 (A): CB 18.140 18.140 18.518 -0.378 RESID 4 (A): H 8.580 8.580 8.271 0.309 RESID 5 (G): N 112.890 112.890 112.504 0.386 RESID 5 (G): C 173.830 173.830 172.717 1.113 RESID 5 (G): CA 44.880 44.880 43.997 0.883 RESID 5 (G): H 9.210 9.210 8.055 1.155 RESID 6 (D): N 121.590 121.590 121.615 -0.025 RESID 6 (D): C 174.380 174.380 174.355 0.025 RESID 6 (D): CA 55.790 55.790 54.341 1.449 RESID 6 (D): CB 41.760 41.760 41.033 0.727 RESID 6 (D): H 7.620 7.620 7.178 0.442 RESID 7 (F): N 120.860 120.860 121.942 -1.082 RESID 7 (F): C 174.050 174.050 174.668 -0.618 RESID 7 (F): CA 56.110 56.110 56.721 -0.611 RESID 7 (F): CB 42.550 42.550 39.147 3.403 RESID 7 (F): H 8.250 8.250 8.099 0.151 RESID 8 (I): N 127.950 127.950 117.817 10.133 RESID 8 (I): C 174.000 174.000 173.993 0.007 RESID 8 (I): CA 61.160 61.160 59.571 1.589 RESID 8 (I): CB 42.660 42.660 42.284 0.376 RESID 8 (I): H 9.230 9.230 8.133 1.097 RESID 9 (I): N 125.380 125.380 122.430 2.950 RESID 9 (I): C 173.630 173.630 173.768 -0.138 RESID 9 (I): CA 59.600 59.600 59.060 0.540 RESID 9 (I): CB 41.180 41.180 42.081 -0.901 RESID 9 (I): H 8.580 8.580 8.924 -0.344 RESID 10 (R): N 124.950 124.950 127.702 -2.752 RESID 10 (R): C 175.030 175.030 174.109 0.921 RESID 10 (R): CA 53.920 53.920 53.996 -0.076 RESID 10 (R): CB 31.880 31.880 34.938 -3.058 RESID 10 (R): H 9.230 9.230 9.110 0.120 RESID 11 (G): N 105.650 105.650 110.225 -4.575 RESID 11 (G): C 172.090 172.090 171.893 0.197 RESID 11 (G): CA 44.460 44.460 45.250 -0.790 RESID 11 (G): H 8.780 8.780 9.081 -0.301 RESID 12 (G): N 107.800 107.800 107.120 0.680 RESID 12 (G): C 171.460 171.460 171.577 -0.117 RESID 12 (G): CA 46.630 46.630 45.876 0.754 RESID 12 (G): H 8.510 8.510 7.874 0.636 RESID 13 (F): N 119.900 119.900 119.473 0.427 RESID 13 (F): C 174.190 174.190 173.231 0.959 RESID 13 (F): CA 56.340 56.340 56.105 0.235 RESID 13 (F): CB 41.090 41.090 43.152 -2.062 RESID 13 (F): H 8.610 8.610 8.202 0.408 RESID 14 (A): N 128.030 128.030 124.328 3.702 RESID 14 (A): C 176.560 176.560 176.017 0.543 RESID 14 (A): CA 49.940 49.940 50.102 -0.162 RESID 14 (A): CB 20.360 20.360 20.733 -0.373 RESID 14 (A): H 9.220 9.220 7.390 1.830 RESID 15 (T): N 118.620 118.620 116.159 2.461 RESID 15 (T): CA 61.440 61.440 61.546 -0.106 RESID 15 (T): CB 71.370 71.370 69.777 1.593 RESID 15 (T): H 9.220 9.220 8.186 1.034 RESID 18 (P): C 176.690 176.690 176.820 -0.130 RESID 18 (P): CA 63.610 63.610 63.515 0.095 RESID 18 (P): CB 32.440 32.440 32.223 0.217 RESID 19 (D): N 120.320 120.320 120.674 -0.354 RESID 19 (D): C 175.950 175.950 176.198 -0.248 RESID 19 (D): CA 54.710 54.710 54.835 -0.125 RESID 19 (D): CB 41.450 41.450 40.336 1.114 RESID 19 (D): H 8.330 8.330 8.443 -0.113 RESID 20 (D): N 121.990 121.990 124.603 -2.613 RESID 20 (D): C 176.760 176.760 176.768 -0.008 RESID 20 (D): CA 54.470 54.470 55.814 -1.344 RESID 20 (D): CB 41.310 41.310 41.644 -0.334 RESID 20 (D): H 8.240 8.240 8.032 0.208 RESID 21 (S): N 117.050 117.050 115.556 1.494 RESID 21 (S): C 175.170 175.170 174.218 0.952 RESID 21 (S): CA 59.490 59.490 57.883 1.607 RESID 21 (S): CB 64.080 64.080 64.217 -0.137 RESID 21 (S): H 8.360 8.360 8.250 0.110 RESID 22 (S): N 117.820 117.820 122.212 -4.392 RESID 22 (S): C 174.940 174.940 174.556 0.384 RESID 22 (S): CA 59.160 59.160 58.300 0.860 RESID 22 (S): CB 64.110 64.110 63.822 0.288 RESID 22 (S): H 8.310 8.310 8.497 -0.187 RESID 23 (S): N 117.660 117.660 117.015 0.645 RESID 23 (S): C 174.340 174.340 173.752 0.588 RESID 23 (S): CA 59.050 59.050 59.133 -0.083 RESID 23 (S): CB 64.210 64.210 63.469 0.741 RESID 23 (S): H 8.120 8.120 8.443 -0.323 RESID 24 (D): N 122.590 122.590 124.015 -1.425 RESID 24 (D): C 176.250 176.250 175.071 1.179 RESID 24 (D): CA 54.910 54.910 54.014 0.896 RESID 24 (D): CB 41.270 41.270 43.283 -2.013 RESID 24 (D): H 8.230 8.230 8.270 -0.040 RESID 25 (I): N 120.650 120.650 120.011 0.639 RESID 25 (I): C 176.190 176.190 175.479 0.711 RESID 25 (I): CA 61.880 61.880 60.688 1.192 RESID 25 (I): CB 38.730 38.730 38.650 0.080 RESID 25 (I): H 7.860 7.860 8.317 -0.457 RESID 26 (K): N 124.420 124.420 128.910 -4.490 RESID 26 (K): C 176.640 176.640 176.117 0.523 RESID 26 (K): CA 56.520 56.520 55.459 1.062 RESID 26 (K): CB 32.890 32.890 31.588 1.302 RESID 26 (K): H 8.140 8.140 8.793 -0.653 RESID 27 (L): N 123.120 123.120 122.163 0.957 RESID 27 (L): C 177.110 177.110 175.644 1.466 RESID 27 (L): CA 55.590 55.590 55.944 -0.354 RESID 27 (L): CB 42.500 42.500 41.955 0.545 RESID 27 (L): H 8.080 8.080 8.485 -0.405 RESID 28 (D): N 120.850 120.850 117.284 3.566 RESID 28 (D): C 176.960 176.960 174.589 2.371 RESID 28 (D): CA 54.800 54.800 53.889 0.911 RESID 28 (D): CB 41.380 41.380 42.918 -1.538 RESID 28 (D): H 8.180 8.180 8.015 0.165 RESID 29 (G): N 109.800 109.800 109.452 0.348 RESID 29 (G): C 174.370 174.370 173.865 0.505 RESID 29 (G): CA 46.150 46.150 45.058 1.092 RESID 29 (G): H 8.230 8.230 8.342 -0.112 RESID 30 (A): N 123.880 123.880 127.640 -3.760 RESID 30 (A): C 178.040 178.040 177.459 0.581 RESID 30 (A): CA 53.140 53.140 51.613 1.527 RESID 30 (A): CB 19.350 19.350 18.416 0.934 RESID 30 (A): H 8.040 8.040 8.280 -0.240 RESID 31 (K): N 119.800 119.800 123.572 -3.772 RESID 31 (K): C 176.770 176.770 176.127 0.643 RESID 31 (K): CA 56.870 56.870 55.479 1.391 RESID 31 (K): CB 32.980 32.980 31.354 1.626 RESID 31 (K): H 8.060 8.060 8.113 -0.053 RESID 32 (Q): N 120.930 120.930 123.006 -2.076 RESID 32 (Q): C 176.000 176.000 175.544 0.456 RESID 32 (Q): CA 56.280 56.280 55.146 1.134 RESID 32 (Q): CB 29.580 29.580 27.985 1.595 RESID 32 (Q): H 8.170 8.170 8.498 -0.328 RESID 33 (R): N 122.370 122.370 121.335 1.035 RESID 33 (R): C 176.820 176.820 175.596 1.224 RESID 33 (R): CA 56.680 56.680 57.122 -0.442 RESID 33 (R): CB 31.040 31.040 30.169 0.872 RESID 33 (R): H 8.270 8.270 8.129 0.141 RESID 34 (G): N 110.210 110.210 106.909 3.301 RESID 34 (G): C 174.280 174.280 174.967 -0.687 RESID 34 (G): CA 45.770 45.770 44.617 1.153 RESID 34 (G): H 8.360 8.360 8.224 0.136 RESID 35 (T): N 114.100 114.100 112.150 1.950 RESID 35 (T): C 174.550 174.550 174.104 0.446 RESID 35 (T): CA 62.140 62.140 64.383 -2.244 RESID 35 (T): CB 70.330 70.330 67.843 2.487 RESID 35 (T): H 7.970 7.970 8.263 -0.293 RESID 36 (K): N 123.850 123.850 123.045 0.805 RESID 36 (K): C 176.040 176.040 176.337 -0.297 RESID 36 (K): CA 56.600 56.600 55.975 0.625 RESID 36 (K): CB 33.280 33.280 33.085 0.195 RESID 36 (K): H 8.230 8.230 8.236 -0.006 RESID 37 (A): N 125.650 125.650 121.703 3.947 RESID 37 (A): C 177.570 177.570 176.482 1.088 RESID 37 (A): CA 52.860 52.860 52.470 0.390 RESID 37 (A): CB 19.610 19.610 17.739 1.871 RESID 37 (A): H 8.290 8.290 8.314 -0.024 RESID 38 (T): N 113.350 113.350 115.977 -2.627 RESID 38 (T): C 174.540 174.540 175.052 -0.512 RESID 38 (T): CA 62.010 62.010 61.903 0.107 RESID 38 (T): CB 70.350 70.350 69.471 0.879 RESID 38 (T): H 7.970 7.970 8.126 -0.156 RESID 39 (V): N 120.790 120.790 124.223 -3.433 RESID 39 (V): C 175.620 175.620 175.530 0.090 RESID 39 (V): CA 62.470 62.470 63.178 -0.708 RESID 39 (V): CB 32.940 32.940 32.374 0.566 RESID 39 (V): H 8.020 8.020 8.590 -0.570 RESID 40 (D): N 123.690 123.690 120.073 3.617 RESID 40 (D): C 176.190 176.190 175.990 0.200 RESID 40 (D): CA 54.780 54.780 53.664 1.116 RESID 40 (D): CB 41.590 41.590 42.211 -0.621 RESID 40 (D): H 8.310 8.310 7.965 0.345 RESID 41 (S): N 115.470 115.470 119.300 -3.830 RESID 41 (S): C 174.170 174.170 175.495 -1.325 RESID 41 (S): CA 59.000 59.000 58.479 0.521 RESID 41 (S): CB 64.420 64.420 64.323 0.097 RESID 41 (S): H 8.130 8.130 8.617 -0.487 RESID 42 (D): N 122.430 122.430 122.358 0.072 RESID 42 (D): C 175.740 175.740 174.698 1.042 RESID 42 (D): CA 54.780 54.780 55.577 -0.797 RESID 42 (D): CB 41.620 41.620 40.289 1.331 RESID 42 (D): H 8.410 8.410 8.146 0.264 RESID 43 (T): N 117.580 117.580 112.999 4.581 RESID 43 (T): C 173.630 173.630 174.459 -0.829 RESID 43 (T): CA 63.120 63.120 61.477 1.643 RESID 43 (T): CB 70.650 70.650 69.916 0.734 RESID 43 (T): H 8.010 8.010 8.115 -0.105 RESID 44 (Q): N 125.420 125.420 125.468 -0.048 RESID 44 (Q): C 174.080 174.080 175.994 -1.914 RESID 44 (Q): CA 55.110 55.110 55.689 -0.579 RESID 44 (Q): CB 31.570 31.570 29.400 2.170 RESID 44 (Q): H 9.260 9.260 8.891 0.369 RESID 45 (L): N 124.190 124.190 127.903 -3.713 RESID 45 (L): C 175.970 175.970 176.580 -0.610 RESID 45 (L): CA 54.690 54.690 55.301 -0.611 RESID 45 (L): CB 42.270 42.270 42.703 -0.433 RESID 45 (L): H 8.550 8.550 8.066 0.484 RESID 46 (G): N 113.310 113.310 114.269 -0.959 RESID 46 (G): C 171.180 171.180 173.858 -2.678 RESID 46 (G): CA 44.400 44.400 44.998 -0.598 RESID 46 (G): H 8.810 8.810 8.579 0.231 RESID 47 (L): N 123.890 123.890 129.436 -5.546 RESID 47 (L): C 175.400 175.400 175.212 0.188 RESID 47 (L): CA 53.750 53.750 54.107 -0.357 RESID 47 (L): CB 46.800 46.800 44.206 2.594 RESID 47 (L): H 8.590 8.590 8.697 -0.107 RESID 48 (T): N 111.210 111.210 117.447 -6.237 RESID 48 (T): C 172.520 172.520 173.061 -0.541 RESID 48 (T): CA 58.950 58.950 60.946 -1.996 RESID 48 (T): CB 72.360 72.360 72.215 0.145 RESID 48 (T): H 8.620 8.620 8.919 -0.299 RESID 49 (F): N 118.810 118.810 124.974 -6.164 RESID 49 (F): C 174.700 174.700 175.498 -0.798 RESID 49 (F): CA 55.080 55.080 57.065 -1.985 RESID 49 (F): CB 42.360 42.360 41.688 0.672 RESID 49 (F): H 8.410 8.410 8.673 -0.263 RESID 50 (T): N 121.230 121.230 121.318 -0.088 RESID 50 (T): C 173.250 173.250 173.086 0.164 RESID 50 (T): CA 62.740 62.740 61.649 1.091 RESID 50 (T): CB 73.740 73.740 70.029 3.711 RESID 50 (T): H 9.330 9.330 8.548 0.782 RESID 51 (Y): N 126.010 126.010 128.347 -2.337 RESID 51 (Y): C 174.850 174.850 174.165 0.685 RESID 51 (Y): CA 56.240 56.240 57.023 -0.783 RESID 51 (Y): CB 41.630 41.630 41.069 0.561 RESID 51 (Y): H 9.150 9.150 8.365 0.785 RESID 52 (M): N 127.390 127.390 126.083 1.307 RESID 52 (M): C 174.490 174.490 174.303 0.187 RESID 52 (M): CA 52.450 52.450 54.240 -1.790 RESID 52 (M): CB 28.590 28.590 33.121 -4.531 RESID 52 (M): H 7.950 7.950 8.482 -0.532 RESID 53 (F): N 123.830 123.830 126.154 -2.324 RESID 53 (F): C 173.720 173.720 173.757 -0.037 RESID 53 (F): CA 57.110 57.110 56.873 0.237 RESID 53 (F): CB 39.420 39.420 40.895 -1.475 RESID 53 (F): H 7.720 7.720 8.527 -0.807 RESID 54 (A): N 125.650 125.650 126.838 -1.188 RESID 54 (A): C 175.020 175.020 175.469 -0.449 RESID 54 (A): CA 50.740 50.740 52.803 -2.063 RESID 54 (A): CB 22.700 22.700 18.535 4.165 RESID 54 (A): H 8.360 8.360 8.167 0.193 RESID 55 (D): N 118.790 118.790 121.390 -2.600 RESID 55 (D): C 174.780 174.780 176.044 -1.264 RESID 55 (D): CA 58.590 58.590 54.798 3.792 RESID 55 (D): CB 40.430 40.430 40.688 -0.258 RESID 55 (D): H 8.590 8.590 8.472 0.118 RESID 56 (K): N 106.200 106.200 114.203 -8.003 RESID 56 (K): C 174.940 174.940 175.871 -0.931 RESID 56 (K): CA 55.260 55.260 55.823 -0.563 RESID 56 (K): CB 34.510 34.510 33.460 1.050 RESID 56 (K): H 7.260 7.260 7.224 0.036 RESID 57 (W): N 115.680 115.680 123.929 -8.249 RESID 57 (W): C 173.940 173.940 175.581 -1.641 RESID 57 (W): CA 55.410 55.410 58.458 -3.048 RESID 57 (W): CB 34.470 34.470 32.032 2.438 RESID 57 (W): H 6.570 6.570 7.911 -1.341 RESID 58 (G): N 107.610 107.610 109.254 -1.644 RESID 58 (G): C 172.730 172.730 172.040 0.690 RESID 58 (G): CA 45.050 45.050 45.365 -0.315 RESID 58 (G): H 9.260 9.260 8.424 0.836 RESID 59 (V): N 118.130 118.130 119.556 -1.426 RESID 59 (V): C 173.000 173.000 174.794 -1.794 RESID 59 (V): CA 59.950 59.950 61.350 -1.400 RESID 59 (V): CB 35.170 35.170 35.694 -0.524 RESID 59 (V): H 9.030 9.030 8.791 0.239 RESID 60 (E): N 127.900 127.900 125.548 2.352 RESID 60 (E): C 174.470 174.470 174.161 0.309 RESID 60 (E): CA 52.940 52.940 55.596 -2.656 RESID 60 (E): CB 35.100 35.100 33.617 1.483 RESID 60 (E): H 9.440 9.440 8.639 0.801 RESID 61 (L): N 127.410 127.410 125.896 1.514 RESID 61 (L): C 174.950 174.950 174.749 0.201 RESID 61 (L): CA 53.390 53.390 53.883 -0.492 RESID 61 (L): CB 45.980 45.980 46.042 -0.062 RESID 61 (L): H 8.740 8.740 8.205 0.535 RESID 62 (V): N 125.750 125.750 123.274 2.476 RESID 62 (V): C 173.960 173.960 174.397 -0.437 RESID 62 (V): CA 61.350 61.350 60.745 0.605 RESID 62 (V): CB 34.740 34.740 34.627 0.113 RESID 62 (V): H 8.790 8.790 8.125 0.665 RESID 63 (A): N 127.230 127.230 125.428 1.802 RESID 63 (A): C 173.930 173.930 174.844 -0.914 RESID 63 (A): CA 51.140 51.140 52.617 -1.477 RESID 63 (A): CB 22.500 22.500 21.710 0.790 RESID 63 (A): H 8.740 8.740 8.402 0.338 RESID 64 (A): N 120.410 120.410 125.465 -5.055 RESID 64 (A): C 176.770 176.770 176.825 -0.055 RESID 64 (A): CA 51.420 51.420 50.943 0.477 RESID 64 (A): CB 22.590 22.590 22.555 0.035 RESID 64 (A): H 8.290 8.290 8.355 -0.065 RESID 65 (T): N 116.130 116.130 112.568 3.562 RESID 65 (T): C 171.220 171.220 174.191 -2.971 RESID 65 (T): CA 58.860 58.860 58.802 0.058 RESID 65 (T): CB 72.020 72.020 68.768 3.252 RESID 65 (T): H 8.760 8.760 8.462 0.298 RESID 66 (P): C 176.720 176.720 176.643 0.077 RESID 66 (P): CA 63.610 63.610 64.700 -1.089 RESID 66 (P): CB 32.550 32.550 32.069 0.481 RESID 67 (F): N 120.360 120.360 115.554 4.806 RESID 67 (F): C 175.480 175.480 176.184 -0.704 RESID 67 (F): CA 58.840 58.840 57.459 1.381 RESID 67 (F): CB 40.170 40.170 40.700 -0.530 RESID 67 (F): H 8.590 8.590 7.814 0.776 RESID 68 (N): N 119.030 119.030 120.577 -1.547 RESID 68 (N): C 174.740 174.740 174.187 0.553 RESID 68 (N): CA 53.430 53.430 54.411 -0.981 RESID 68 (N): CB 39.420 39.420 37.878 1.542 RESID 68 (N): H 8.340 8.340 8.764 -0.424 RESID 69 (H): N 119.590 119.590 122.467 -2.877 RESID 69 (H): C 174.370 174.370 174.110 0.260 RESID 69 (H): CA 55.950 55.950 55.737 0.213 RESID 69 (H): CB 29.960 29.960 32.879 -2.918 RESID 69 (H): H 8.350 8.350 8.117 0.233 RESID 70 (Q): N 121.980 121.980 123.896 -1.916 RESID 70 (Q): C 175.740 175.740 174.710 1.030 RESID 70 (Q): CA 56.340 56.340 55.902 0.438 RESID 70 (Q): CB 29.660 29.660 29.086 0.574 RESID 70 (Q): H 8.350 8.350 8.748 -0.398 RESID 71 (V): N 120.530 120.530 125.442 -4.912 RESID 71 (V): C 175.500 175.500 174.099 1.401 RESID 71 (V): CA 62.540 62.540 63.002 -0.462 RESID 71 (V): CB 33.090 33.090 33.951 -0.861 RESID 71 (V): H 8.020 8.020 8.073 -0.053 RESID 72 (D): N 123.910 123.910 125.946 -2.036 RESID 72 (D): C 176.300 176.300 176.842 -0.542 RESID 72 (D): CA 54.340 54.340 54.650 -0.310 RESID 72 (D): CB 41.480 41.480 41.261 0.219 RESID 72 (D): H 8.280 8.280 8.492 -0.212 RESID 73 (V): N 120.580 120.580 117.718 2.862 RESID 73 (V): C 176.350 176.350 175.879 0.471 RESID 73 (V): CA 62.970 62.970 63.678 -0.708 RESID 73 (V): CB 32.550 32.550 31.941 0.609 RESID 73 (V): H 7.960 7.960 7.759 0.201 RESID 74 (K): N 123.620 123.620 122.162 1.458 RESID 74 (K): C 177.130 177.130 175.565 1.565 RESID 74 (K): CA 57.060 57.060 56.138 0.922 RESID 74 (K): CB 32.860 32.860 33.053 -0.193 RESID 74 (K): H 8.230 8.230 7.874 0.356 RESID 75 (G): N 109.370 109.370 113.380 -4.010 RESID 75 (G): C 174.030 174.030 174.280 -0.250 RESID 75 (G): CA 45.800 45.800 45.538 0.262 RESID 75 (G): H 8.160 8.160 8.501 -0.341 RESID 76 (L): N 121.660 121.660 121.216 0.444 RESID 76 (L): C 177.410 177.410 177.363 0.047 RESID 76 (L): CA 55.410 55.410 54.940 0.470 RESID 76 (L): CB 42.790 42.790 43.247 -0.457 RESID 76 (L): H 8.030 8.030 7.990 0.040 RESID 77 (G): N 109.330 109.330 108.415 0.915 RESID 77 (G): C 171.800 171.800 173.304 -1.504 RESID 77 (G): CA 44.990 44.990 44.480 0.510 RESID 77 (G): H 8.100 8.100 8.268 -0.168 RESID 78 (P): C 177.740 177.740 176.725 1.015 RESID 78 (P): CA 63.890 63.890 63.453 0.437 RESID 78 (P): CB 32.170 32.170 32.113 0.057 RESID 79 (G): N 109.530 109.530 106.697 2.833 RESID 79 (G): C 174.460 174.460 173.165 1.295 RESID 79 (G): CA 45.780 45.780 44.376 1.404 RESID 79 (G): H 8.410 8.410 7.969 0.441 RESID 80 (L): N 121.880 121.880 124.203 -2.323 RESID 80 (L): C 177.100 177.100 176.282 0.818 RESID 80 (L): CA 55.720 55.720 54.550 1.170 RESID 80 (L): CB 42.580 42.580 43.325 -0.745 RESID 80 (L): H 8.010 8.010 8.367 -0.357 RESID 81 (D): N 119.990 119.990 123.853 -3.863 RESID 81 (D): C 176.880 176.880 176.669 0.211 RESID 81 (D): CA 54.770 54.770 54.312 0.459 RESID 81 (D): CB 41.390 41.390 40.987 0.403 RESID 81 (D): H 8.220 8.220 8.634 -0.414 RESID 82 (G): N 109.270 109.270 108.069 1.201 RESID 82 (G): C 174.190 174.190 174.250 -0.060 RESID 82 (G): CA 45.990 45.990 44.843 1.147 RESID 82 (G): H 8.170 8.170 7.935 0.235 RESID 83 (K): N 121.000 121.000 120.640 0.360 RESID 83 (K): C 176.610 176.610 175.779 0.831 RESID 83 (K): CA 56.620 56.620 56.243 0.377 RESID 83 (K): CB 33.020 33.020 32.492 0.528 RESID 83 (K): H 7.970 7.970 8.037 -0.067 RESID 84 (L): N 123.120 123.120 123.476 -0.356 RESID 84 (L): C 176.920 176.920 175.474 1.446 RESID 84 (L): CA 55.550 55.550 55.747 -0.197 RESID 84 (L): CB 42.430 42.430 42.655 -0.225 RESID 84 (L): H 8.130 8.130 8.705 -0.575 RESID 85 (A): N 123.930 123.930 123.240 0.690 RESID 85 (A): C 177.060 177.060 176.777 0.283 RESID 85 (A): CA 52.790 52.790 51.560 1.230 RESID 85 (A): CB 19.670 19.670 19.910 -0.240 RESID 85 (A): H 8.040 8.040 7.927 0.113 RESID 86 (D): N 119.760 119.760 119.152 0.608 RESID 86 (D): C 175.820 175.820 174.978 0.842 RESID 86 (D): CA 54.520 54.520 54.155 0.365 RESID 86 (D): CB 41.390 41.390 38.833 2.557 RESID 86 (D): H 8.110 8.110 8.578 -0.468 RESID 87 (I): N 120.620 120.620 115.310 5.310 RESID 87 (I): C 175.740 175.740 174.953 0.787 RESID 87 (I): CA 61.160 61.160 60.708 0.452 RESID 87 (I): CB 39.260 39.260 40.401 -1.141 RESID 87 (I): H 7.800 7.800 7.421 0.379 RESID 88 (K): N 125.820 125.820 123.799 2.021 RESID 88 (K): C 175.340 175.340 177.308 -1.968 RESID 88 (K): CA 56.300 56.300 57.584 -1.284 RESID 88 (K): CB 32.900 32.900 32.719 0.181 RESID 88 (K): H 8.250 8.250 8.313 -0.063 RESID 89 (Q): N 121.750 121.750 118.046 3.704 RESID 89 (Q): C 175.000 175.000 174.426 0.574 RESID 89 (Q): CA 55.210 55.210 55.974 -0.764 RESID 89 (Q): CB 30.570 30.570 29.038 1.532 RESID 89 (Q): H 8.000 8.000 8.006 -0.006 RESID 90 (L): N 126.660 126.660 127.627 -0.967 RESID 90 (L): C 174.240 174.240 175.368 -1.128 RESID 90 (L): CA 52.720 52.720 52.276 0.445 RESID 90 (L): CB 42.350 42.350 41.992 0.358 RESID 90 (L): H 8.630 8.630 8.333 0.297 RESID 92 (P): C 173.900 173.900 176.698 -2.798 RESID 92 (P): CA 63.320 63.320 63.184 0.136 RESID 92 (P): CB 31.920 31.920 32.275 -0.355 RESID 93 (T): N 119.770 119.770 114.535 5.235 RESID 93 (T): C 171.360 171.360 173.912 -2.552 RESID 93 (T): CA 62.610 62.610 61.922 0.688 RESID 93 (T): CB 72.680 72.680 69.303 3.377 RESID 93 (T): H 8.290 8.290 8.245 0.045 RESID 94 (L): N 128.880 128.880 126.702 2.178 RESID 94 (L): C 175.130 175.130 175.090 0.040 RESID 94 (L): CA 53.520 53.520 54.354 -0.834 RESID 94 (L): CB 46.140 46.140 42.568 3.572 RESID 94 (L): H 8.680 8.680 8.770 -0.090 RESID 95 (L): N 123.630 123.630 121.665 1.965 RESID 95 (L): C 175.540 175.540 175.752 -0.212 RESID 95 (L): CA 55.190 55.190 54.061 1.129 RESID 95 (L): CB 45.300 45.300 46.672 -1.372 RESID 95 (L): H 9.580 9.580 8.409 1.171 RESID 96 (L): N 123.150 123.150 119.228 3.922 RESID 96 (L): C 174.960 174.960 175.752 -0.792 RESID 96 (L): CA 54.420 54.420 53.653 0.767 RESID 96 (L): CB 44.560 44.560 44.231 0.329 RESID 96 (L): H 8.770 8.770 8.573 0.197 RESID 97 (Q): N 121.290 121.290 119.492 1.798 RESID 97 (Q): C 174.380 174.380 173.907 0.473 RESID 97 (Q): CA 54.740 54.740 54.542 0.198 RESID 97 (Q): CB 36.600 36.600 32.679 3.921 RESID 97 (Q): H 9.480 9.480 8.466 1.014 RESID 98 (Y): N 122.250 122.250 127.469 -5.219 RESID 98 (Y): C 173.460 173.460 175.136 -1.676 RESID 98 (Y): CA 55.160 55.160 55.693 -0.533 RESID 98 (Y): CB 42.420 42.420 41.902 0.518 RESID 98 (Y): H 9.010 9.010 8.150 0.860 RESID 99 (Y): N 126.860 126.860 127.858 -0.998 RESID 99 (Y): C 175.380 175.380 174.456 0.924 RESID 99 (Y): CA 54.220 54.220 54.952 -0.732 RESID 99 (Y): CB 38.890 38.890 37.021 1.869 RESID 99 (Y): H 8.300 8.300 8.073 0.227 RESID 100 (P): C 178.330 178.330 176.420 1.910 RESID 100 (P): CA 64.750 64.750 64.438 0.312 RESID 100 (P): CB 32.130 32.130 32.301 -0.171 RESID 101 (M): N 114.520 114.520 117.920 -3.400 RESID 101 (M): C 178.240 178.240 174.890 3.350 RESID 101 (M): CA 53.500 53.500 54.347 -0.847 RESID 101 (M): CB 30.160 30.160 34.213 -4.053 RESID 101 (M): H 9.390 9.390 8.058 1.332 RESID 102 (G): N 117.500 117.500 107.390 10.110 RESID 102 (G): C 175.690 175.690 174.437 1.253 RESID 102 (G): CA 46.760 46.760 44.843 1.917 RESID 102 (G): H 8.640 8.640 7.681 0.959 RESID 103 (G): N 111.030 111.030 109.330 1.700 RESID 103 (G): C 174.070 174.070 173.412 0.658 RESID 103 (G): CA 46.140 46.140 45.078 1.062 RESID 103 (G): H 9.390 9.390 8.485 0.905 RESID 104 (T): N 109.290 109.290 113.845 -4.555 RESID 104 (T): C 174.290 174.290 173.507 0.783 RESID 104 (T): CA 60.900 60.900 61.310 -0.410 RESID 104 (T): CB 72.070 72.070 70.554 1.516 RESID 104 (T): H 7.290 7.290 7.811 -0.521 RESID 105 (N): C 175.050 175.050 174.728 0.322 RESID 105 (N): CA 52.880 52.880 53.153 -0.273 RESID 105 (N): CB 38.260 38.260 38.617 -0.357 RESID 106 (S): N 113.000 113.000 117.008 -4.008 RESID 106 (S): C 176.000 176.000 175.404 0.596 RESID 106 (S): CA 58.700 58.700 57.904 0.796 RESID 106 (S): CB 64.540 64.540 64.324 0.216 RESID 106 (S): H 7.450 7.450 7.604 -0.154 RESID 107 (A): N 132.220 132.220 127.960 4.260 RESID 107 (A): C 176.610 176.610 177.244 -0.634 RESID 107 (A): CA 54.380 54.380 53.501 0.879 RESID 107 (A): CB 18.690 18.690 19.283 -0.593 RESID 107 (A): H 8.870 8.870 8.527 0.343 RESID 108 (F): N 116.050 116.050 117.322 -1.272 RESID 108 (F): C 174.270 174.270 175.062 -0.792 RESID 108 (F): CA 56.140 56.140 58.130 -1.990 RESID 108 (F): CB 40.520 40.520 40.745 -0.225 RESID 108 (F): H 7.550 7.550 7.695 -0.145 RESID 109 (Q): N 128.260 128.260 123.606 4.654 RESID 109 (Q): C 172.300 172.300 173.795 -1.495 RESID 109 (Q): CA 52.310 52.310 53.251 -0.941 RESID 109 (Q): CB 29.050 29.050 30.022 -0.972 RESID 109 (Q): H 9.060 9.060 8.458 0.602 RESID 110 (P): C 175.020 175.020 176.131 -1.111 RESID 110 (P): CA 61.550 61.550 62.899 -1.349 RESID 110 (P): CB 33.280 33.280 31.865 1.415 RESID 111 (Y): N 115.730 115.730 117.865 -2.135 RESID 111 (Y): C 173.850 173.850 173.512 0.338 RESID 111 (Y): CA 56.470 56.470 55.814 0.656 RESID 111 (Y): CB 38.650 38.650 40.469 -1.819 RESID 111 (Y): H 8.500 8.500 8.175 0.325 RESID 112 (G): N 103.570 103.570 107.347 -3.777 RESID 112 (G): C 172.020 172.020 172.755 -0.735 RESID 112 (G): CA 43.950 43.950 43.033 0.917 RESID 112 (G): H 8.110 8.110 8.254 -0.144 RESID 113 (G): N 108.510 108.510 107.526 0.984 RESID 113 (G): C 171.540 171.540 172.235 -0.695 RESID 113 (G): CA 46.120 46.120 44.380 1.740 RESID 113 (G): H 9.080 9.080 8.647 0.433 RESID 114 (L): N 120.270 120.270 124.742 -4.472 RESID 114 (L): C 175.810 175.810 177.101 -1.291 RESID 114 (L): CA 53.920 53.920 53.664 0.256 RESID 114 (L): CB 47.940 47.940 44.404 3.537 RESID 114 (L): H 8.620 8.620 8.205 0.415 RESID 115 (G): N 110.620 110.620 111.666 -1.046 RESID 115 (G): C 171.560 171.560 173.378 -1.818 RESID 115 (G): CA 46.940 46.940 44.648 2.292 RESID 115 (G): H 9.000 9.000 8.781 0.219 RESID 116 (V): N 113.600 113.600 125.337 -11.737 RESID 116 (V): C 174.120 174.120 174.903 -0.783 RESID 116 (V): CA 58.970 58.970 60.204 -1.234 RESID 116 (V): CB 36.600 36.600 33.172 3.428 RESID 116 (V): H 8.680 8.680 7.969 0.711 RESID 117 (N): N 120.020 120.020 123.846 -3.826 RESID 117 (N): CA 52.190 52.190 53.189 -0.999 RESID 117 (N): CB 42.450 42.450 42.579 -0.129 RESID 117 (N): H 8.840 8.840 8.771 0.069 RESID 119 (T): C 174.350 174.350 174.129 0.221 RESID 119 (T): CA 63.140 63.140 62.121 1.019 RESID 119 (T): CB 70.170 70.170 69.604 0.566 RESID 120 (T): N 114.120 114.120 116.831 -2.711 RESID 120 (T): C 174.220 174.220 173.065 1.155 RESID 120 (T): CA 61.900 61.900 63.294 -1.394 RESID 120 (T): CB 70.140 70.140 68.249 1.891 RESID 120 (T): H 7.570 7.570 8.144 -0.574 RESID 121 (F): N 121.230 121.230 124.155 -2.925 RESID 121 (F): C 174.910 174.910 174.361 0.549 RESID 121 (F): CA 58.720 58.720 57.529 1.191 RESID 121 (F): CB 40.470 40.470 40.117 0.353 RESID 121 (F): H 7.830 7.830 7.929 -0.099 RESID 122 (F): C 175.070 175.070 174.527 0.543 RESID 122 (F): CA 57.890 57.890 56.267 1.623 RESID 122 (F): CB 39.870 39.870 40.360 -0.490 RESID 123 (D): N 122.170 122.170 121.763 0.407 RESID 123 (D): C 176.150 176.150 176.584 -0.434 RESID 123 (D): CA 54.530 54.530 53.777 0.753 RESID 123 (D): CB 41.830 41.830 43.346 -1.516 RESID 123 (D): H 7.950 7.950 8.607 -0.657 RESID 124 (E): N 122.690 122.690 121.065 1.625 RESID 124 (E): C 176.630 176.630 177.590 -0.960 RESID 124 (E): CA 57.620 57.620 58.358 -0.737 RESID 124 (E): CB 30.450 30.450 30.186 0.264 RESID 124 (E): H 8.340 8.340 8.685 -0.345 RESID 125 (D): N 121.280 121.280 120.048 1.232 RESID 125 (D): C 176.940 176.940 178.677 -1.737 RESID 125 (D): CA 55.180 55.180 57.240 -2.060 RESID 125 (D): CB 41.220 41.220 40.432 0.788 RESID 125 (D): H 8.310 8.310 8.569 -0.259 RESID 126 (L): N 122.830 122.830 120.106 2.724 RESID 126 (L): C 178.020 178.020 177.390 0.630 RESID 126 (L): CA 56.450 56.450 57.004 -0.554 RESID 126 (L): CB 42.150 42.150 41.958 0.192 RESID 126 (L): H 8.010 8.010 8.204 -0.194 RESID 127 (A): N 122.660 122.660 117.802 4.858 RESID 127 (A): C 178.600 178.600 177.553 1.047 RESID 127 (A): CA 53.780 53.780 52.344 1.436 RESID 127 (A): CB 19.000 19.000 19.749 -0.749 RESID 127 (A): H 8.100 8.100 7.610 0.490 RESID 128 (S): N 113.740 113.740 112.246 1.494 RESID 128 (S): C 175.010 175.010 173.471 1.539 RESID 128 (S): CA 59.580 59.580 58.402 1.178 RESID 128 (S): CB 63.800 63.800 63.276 0.524 RESID 128 (S): H 7.920 7.920 7.796 0.124 RESID 129 (N): N 120.300 120.300 121.698 -1.398 RESID 129 (N): C 175.590 175.590 175.460 0.130 RESID 129 (N): CA 54.180 54.180 53.189 0.991 RESID 129 (N): CB 38.900 38.900 38.345 0.555 RESID 129 (N): H 8.120 8.120 8.645 -0.525 RESID 130 (R): N 120.630 120.630 120.556 0.074 RESID 130 (R): C 176.720 176.720 176.022 0.698 RESID 130 (R): CA 57.240 57.240 56.050 1.190 RESID 130 (R): CB 30.500 30.500 31.401 -0.901 RESID 130 (R): H 8.050 8.050 7.736 0.314 RESID 131 (K): N 121.150 121.150 118.005 3.145 RESID 131 (K): C 176.750 176.750 177.144 -0.394 RESID 131 (K): CA 57.050 57.050 56.705 0.345 RESID 131 (K): CB 32.870 32.870 33.220 -0.350 RESID 131 (K): H 8.020 8.020 8.219 -0.199 RESID 132 (A): N 124.110 124.110 123.379 0.731 RESID 132 (A): C 177.680 177.680 178.923 -1.243 RESID 132 (A): CA 53.070 53.070 53.945 -0.875 RESID 132 (A): CB 19.250 19.250 18.450 0.800 RESID 132 (A): H 8.010 8.010 8.060 -0.050 RESID 133 (Q): N 118.830 118.830 116.518 2.312 RESID 133 (Q): C 176.380 176.380 176.573 -0.193 RESID 133 (Q): CA 56.400 56.400 56.029 0.371 RESID 133 (Q): CB 29.670 29.670 29.728 -0.058 RESID 133 (Q): H 8.070 8.070 8.419 -0.349 RESID 134 (G): N 109.400 109.400 108.300 1.100 RESID 134 (G): C 174.060 174.060 173.323 0.737 RESID 134 (G): CA 45.690 45.690 44.569 1.121 RESID 134 (G): H 8.150 8.150 8.054 0.096 RESID 135 (F): N 120.480 120.480 124.951 -4.471 RESID 135 (F): C 176.000 176.000 176.271 -0.271 RESID 135 (F): CA 58.370 58.370 59.771 -1.401 RESID 135 (F): CB 39.710 39.710 40.083 -0.373 RESID 135 (F): H 8.060 8.060 8.801 -0.741 RESID 136 (S): N 116.740 116.740 113.893 2.847 RESID 136 (S): C 174.620 174.620 172.871 1.749 RESID 136 (S): CA 58.870 58.870 57.721 1.149 RESID 136 (S): CB 64.200 64.200 64.314 -0.114 RESID 136 (S): H 8.160 8.160 8.001 0.159 RESID 137 (S): N 117.650 117.650 115.233 2.417 RESID 137 (S): C 174.410 174.410 173.231 1.179 RESID 137 (S): CA 58.880 58.880 58.082 0.798 RESID 137 (S): CB 64.140 64.140 64.794 -0.654 RESID 137 (S): H 8.140 8.140 8.288 -0.148 RESID 138 (M): N 121.980 121.980 125.048 -3.068 RESID 138 (M): C 175.680 175.680 175.436 0.244 RESID 138 (M): CA 56.180 56.180 56.226 -0.046 RESID 138 (M): CB 33.240 33.240 32.056 1.184 RESID 138 (M): H 8.110 8.110 8.675 -0.565 RESID 139 (K): N 122.110 122.110 125.129 -3.019 RESID 139 (K): C 176.220 176.220 175.465 0.755 RESID 139 (K): CA 56.370 56.370 55.482 0.888 RESID 139 (K): CB 33.220 33.220 34.634 -1.414 RESID 139 (K): H 8.140 8.140 8.448 -0.308 RESID 140 (L): N 123.860 123.860 123.444 0.416 RESID 140 (L): C 177.100 177.100 175.580 1.520 RESID 140 (L): CA 55.710 55.710 55.185 0.525 RESID 140 (L): CB 42.460 42.460 43.393 -0.933 RESID 140 (L): H 8.140 8.140 8.470 -0.330 RESID 141 (Q): N 120.350 120.350 124.082 -3.732 RESID 141 (Q): C 175.170 175.170 174.830 0.340 RESID 141 (Q): CA 56.200 56.200 55.707 0.493 RESID 141 (Q): CB 29.950 29.950 30.402 -0.452 RESID 141 (Q): H 8.210 8.210 8.473 -0.263 RESID 142 (D): N 120.950 120.950 121.104 -0.154 RESID 142 (D): C 175.840 175.840 174.886 0.954 RESID 142 (D): CA 54.700 54.700 55.279 -0.578 RESID 142 (D): CB 41.760 41.760 40.372 1.388 RESID 142 (D): H 8.120 8.120 8.689 -0.569 RESID 143 (S): N 114.880 114.880 117.028 -2.148 RESID 143 (S): C 173.290 173.290 173.970 -0.680 RESID 143 (S): CA 58.450 58.450 57.412 1.038 RESID 143 (S): CB 64.760 64.760 63.408 1.352 RESID 143 (S): H 7.960 7.960 8.244 -0.284 RESID 144 (W): N 123.110 123.110 125.990 -2.880 RESID 144 (W): C 175.880 175.880 175.766 0.114 RESID 144 (W): CA 56.420 56.420 56.097 0.323 RESID 144 (W): CB 31.160 31.160 29.896 1.264 RESID 144 (W): H 8.080 8.080 7.344 0.736 RESID 145 (G): N 110.410 110.410 110.178 0.232 RESID 145 (G): C 172.870 172.870 173.853 -0.983 RESID 145 (G): CA 45.130 45.130 44.720 0.410 RESID 145 (G): H 8.660 8.660 8.514 0.146 RESID 148 (G): C 171.800 171.800 172.444 -0.644 RESID 148 (G): CA 44.140 44.140 44.580 -0.440 RESID 149 (E): N 123.070 123.070 122.599 0.471 RESID 149 (E): C 174.210 174.210 174.646 -0.436 RESID 149 (E): CA 55.120 55.120 54.138 0.982 RESID 149 (E): CB 37.410 37.410 33.193 4.217 RESID 149 (E): H 8.550 8.550 8.516 0.034 RESID 150 (L): N 126.130 126.130 123.007 3.123 RESID 150 (L): C 174.410 174.410 176.100 -1.690 RESID 150 (L): CA 54.260 54.260 54.214 0.046 RESID 150 (L): CB 47.510 47.510 44.304 3.206 RESID 150 (L): H 8.550 8.550 8.105 0.445 RESID 151 (G): N 109.500 109.500 109.323 0.177 RESID 151 (G): C 170.610 170.610 171.957 -1.347 RESID 151 (G): CA 45.980 45.980 42.888 3.092 RESID 151 (G): H 8.090 8.090 8.796 -0.706 RESID 152 (F): N 110.960 110.960 117.151 -6.191 RESID 152 (F): C 171.510 171.510 174.293 -2.783 RESID 152 (F): CA 58.170 58.170 56.246 1.924 RESID 152 (F): CB 41.690 41.690 42.461 -0.771 RESID 152 (F): H 8.380 8.380 8.083 0.297 RESID 153 (D): N 118.880 118.880 123.618 -4.738 RESID 153 (D): C 176.520 176.520 174.706 1.814 RESID 153 (D): CA 52.940 52.940 52.579 0.361 RESID 153 (D): CB 44.540 44.540 44.839 -0.299 RESID 153 (D): H 7.970 7.970 8.458 -0.488 RESID 154 (Y): N 123.630 123.630 124.785 -1.155 RESID 154 (Y): C 175.610 175.610 174.003 1.607 RESID 154 (Y): CA 57.310 57.310 57.151 0.159 RESID 154 (Y): CB 42.040 42.040 42.518 -0.478 RESID 154 (Y): H 9.730 9.730 8.928 0.802 RESID 155 (M): N 126.190 126.190 126.273 -0.083 RESID 155 (M): C 174.970 174.970 174.592 0.378 RESID 155 (M): CA 54.720 54.720 55.088 -0.368 RESID 155 (M): CB 28.300 28.300 33.328 -5.028 RESID 155 (M): H 8.600 8.600 8.714 -0.114 RESID 156 (L): N 125.290 125.290 124.876 0.414 RESID 156 (L): C 177.680 177.680 177.602 0.078 RESID 156 (L): CA 56.040 56.040 54.336 1.704 RESID 156 (L): CB 43.040 43.040 43.445 -0.405 RESID 156 (L): H 9.190 9.190 8.617 0.573 RESID 157 (N): N 114.690 114.690 116.882 -2.192 RESID 157 (N): C 173.640 173.640 177.310 -3.670 RESID 157 (N): CA 52.650 52.650 56.238 -3.588 RESID 157 (N): CB 37.270 37.270 36.870 0.400 RESID 157 (N): H 8.060 8.060 8.339 -0.279 RESID 158 (E): N 114.530 114.530 120.217 -5.687 RESID 158 (E): C 176.090 176.090 176.863 -0.773 RESID 158 (E): CA 60.010 60.010 57.657 2.353 RESID 158 (E): CB 29.730 29.730 30.316 -0.586 RESID 158 (E): H 8.560 8.560 8.289 0.271 RESID 159 (H): N 110.480 110.480 118.850 -8.370 RESID 159 (H): C 173.130 173.130 174.246 -1.116 RESID 159 (H): CA 56.770 56.770 54.897 1.873 RESID 159 (H): CB 32.630 32.630 29.915 2.715 RESID 159 (H): H 8.190 8.190 7.556 0.634 RESID 160 (A): N 122.890 122.890 119.930 2.960 RESID 160 (A): C 176.200 176.200 174.993 1.207 RESID 160 (A): CA 51.730 51.730 53.425 -1.695 RESID 160 (A): CB 21.560 21.560 18.651 2.909 RESID 160 (A): H 8.400 8.400 7.490 0.910 RESID 161 (L): N 116.540 116.540 117.432 -0.892 RESID 161 (L): C 174.930 174.930 176.167 -1.237 RESID 161 (L): CA 54.280 54.280 53.960 0.320 RESID 161 (L): CB 45.640 45.640 45.531 0.109 RESID 161 (L): H 8.590 8.590 8.309 0.281 RESID 162 (F): N 121.780 121.780 122.663 -0.883 RESID 162 (F): C 171.960 171.960 174.146 -2.186 RESID 162 (F): CA 56.420 56.420 56.609 -0.190 RESID 162 (F): CB 43.340 43.340 42.543 0.797 RESID 162 (F): H 9.180 9.180 9.344 -0.164 RESID 163 (N): N 127.850 127.850 124.842 3.008 RESID 163 (N): C 171.320 171.320 173.499 -2.179 RESID 163 (N): CA 52.340 52.340 52.772 -0.432 RESID 163 (N): CB 46.410 46.410 42.308 4.102 RESID 163 (N): H 7.700 7.700 7.827 -0.127 RESID 164 (M): N 119.950 119.950 122.536 -2.586 RESID 164 (M): C 172.830 172.830 174.435 -1.605 RESID 164 (M): CA 55.180 55.180 54.042 1.138 RESID 164 (M): CB 37.770 37.770 37.736 0.034 RESID 164 (M): H 7.070 7.070 9.004 -1.934 RESID 165 (A): N 120.600 120.600 122.789 -2.189 RESID 165 (A): C 174.240 174.240 175.151 -0.911 RESID 165 (A): CA 51.630 51.630 51.520 0.110 RESID 165 (A): CB 22.330 22.330 22.384 -0.054 RESID 165 (A): H 8.290 8.290 8.396 -0.106 RESID 166 (V): N 117.900 117.900 114.385 3.515 RESID 166 (V): C 172.950 172.950 173.850 -0.900 RESID 166 (V): CA 59.710 59.710 60.522 -0.812 RESID 166 (V): CB 35.290 35.290 35.774 -0.484 RESID 166 (V): H 8.720 8.720 8.348 0.372 RESID 171 (I): C 175.750 175.750 174.851 0.899 RESID 171 (I): CA 61.720 61.720 61.529 0.192 RESID 171 (I): CB 39.300 39.300 39.633 -0.333 RESID 172 (D): N 124.070 124.070 125.578 -1.508 RESID 172 (D): C 176.590 176.590 177.020 -0.430 RESID 172 (D): CA 54.460 54.460 53.875 0.585 RESID 172 (D): CB 41.410 41.410 41.515 -0.105 RESID 172 (D): H 8.460 8.460 8.511 -0.051 RESID 173 (T): N 115.570 115.570 115.991 -0.421 RESID 173 (T): C 175.030 175.030 175.620 -0.590 RESID 173 (T): CA 62.680 62.680 63.301 -0.621 RESID 173 (T): CB 69.840 69.840 70.141 -0.301 RESID 173 (T): H 8.080 8.080 8.494 -0.414 RESID 174 (K): N 122.680 122.680 121.970 0.710 RESID 174 (K): C 176.340 176.340 176.403 -0.063 RESID 174 (K): CA 56.820 56.820 56.522 0.298 RESID 174 (K): CB 32.790 32.790 33.025 -0.235 RESID 174 (K): H 8.180 8.180 8.387 -0.207 RESID 175 (A): N 124.050 124.050 122.336 1.714 RESID 175 (A): C 177.550 177.550 176.428 1.122 RESID 175 (A): CA 52.840 52.840 52.205 0.635 RESID 175 (A): CB 19.580 19.580 17.525 2.055 RESID 175 (A): H 8.050 8.050 8.429 -0.379 RESID 176 (S): N 114.920 114.920 114.754 0.166 RESID 176 (S): C 174.240 174.240 174.263 -0.023 RESID 176 (S): CA 58.390 58.390 58.672 -0.283 RESID 176 (S): CB 64.370 64.370 62.362 2.008 RESID 176 (S): H 8.070 8.070 8.181 -0.111 RESID 177 (I): N 121.650 121.650 122.946 -1.296 RESID 177 (I): C 174.990 174.990 174.957 0.033 RESID 177 (I): CA 61.570 61.570 60.693 0.877 RESID 177 (I): CB 39.100 39.100 39.208 -0.108 RESID 177 (I): H 7.960 7.960 7.680 0.280 RESID 178 (N): N 127.040 127.040 125.098 1.942 RESID 178 (N): C 179.160 179.160 175.655 3.505 RESID 178 (N): CA 55.100 55.100 53.785 1.315 RESID 178 (N): CB 41.300 41.300 39.214 2.086 RESID 178 (N): H 7.850 7.850 8.749 -0.899 RESID 180 (P): C 177.520 177.520 175.958 1.562 RESID 180 (P): CA 63.980 63.980 62.942 1.038 RESID 180 (P): CB 32.190 32.190 31.218 0.972 RESID 181 (S): N 115.600 115.600 117.889 -2.289 RESID 181 (S): C 174.710 174.710 173.753 0.957 RESID 181 (S): CA 58.900 58.900 58.327 0.573 RESID 181 (S): CB 64.070 64.070 64.057 0.013 RESID 181 (S): H 8.260 8.260 8.322 -0.062 RESID 182 (A): N 125.880 125.880 124.943 0.937 RESID 182 (A): C 177.560 177.560 175.933 1.627 RESID 182 (A): CA 53.090 53.090 51.884 1.206 RESID 182 (A): CB 19.310 19.310 20.504 -1.194 RESID 182 (A): H 8.130 8.130 7.942 0.188 RESID 183 (L): N 119.980 119.980 123.388 -3.408 RESID 183 (L): C 177.850 177.850 176.982 0.868 RESID 183 (L): CA 55.650 55.650 54.965 0.685 RESID 183 (L): CB 42.530 42.530 41.320 1.210 RESID 183 (L): H 7.940 7.940 8.458 -0.518 RESID 184 (G): N 109.250 109.250 113.717 -4.467 RESID 184 (G): C 174.250 174.250 173.512 0.738 RESID 184 (G): CA 45.830 45.830 44.239 1.591 RESID 184 (G): H 8.150 8.150 8.507 -0.357 RESID 185 (V): N 118.830 118.830 117.993 0.837 RESID 185 (V): C 175.890 175.890 174.545 1.345 RESID 185 (V): CA 62.740 62.740 62.784 -0.044 RESID 185 (V): CB 32.770 32.770 30.145 2.625 RESID 185 (V): H 7.760 7.760 8.335 -0.575 RESID 186 (N): N 121.850 121.850 124.618 -2.768 RESID 186 (N): C 174.970 174.970 174.419 0.551 RESID 186 (N): CA 53.590 53.590 53.110 0.480 RESID 186 (N): CB 39.160 39.160 40.259 -1.099 RESID 186 (N): H 8.380 8.380 8.688 -0.308 RESID 187 (K): N 122.120 122.120 121.189 0.931 RESID 187 (K): C 176.490 176.490 175.282 1.208 RESID 187 (K): CA 56.750 56.750 55.951 0.799 RESID 187 (K): CB 33.250 33.250 33.916 -0.666 RESID 187 (K): H 8.140 8.140 8.022 0.118 RESID 188 (T): N 115.250 115.250 116.472 -1.222 RESID 188 (T): C 174.250 174.250 173.656 0.594 RESID 188 (T): CA 62.360 62.360 62.277 0.083 RESID 188 (T): CB 70.280 70.280 70.206 0.074 RESID 188 (T): H 8.100 8.100 8.313 -0.213 RESID 189 (K): N 123.780 123.780 125.375 -1.595 RESID 189 (K): C 176.090 176.090 174.962 1.128 RESID 189 (K): CA 56.590 56.590 55.793 0.797 RESID 189 (K): CB 33.350 33.350 33.754 -0.404 RESID 189 (K): H 8.110 8.110 8.186 -0.076 RESID 190 (V): N 120.920 120.920 119.219 1.701 RESID 190 (V): C 175.590 175.590 174.203 1.387 RESID 190 (V): CA 62.400 62.400 61.267 1.133 RESID 190 (V): CB 32.990 32.990 34.352 -1.362 RESID 190 (V): H 8.040 8.040 8.172 -0.132 RESID 191 (D): N 123.790 123.790 120.252 3.538 RESID 191 (D): C 175.750 175.750 177.020 -1.270 RESID 191 (D): CA 54.650 54.650 54.803 -0.153 RESID 191 (D): CB 41.450 41.450 41.361 0.089 RESID 191 (D): H 8.240 8.240 8.362 -0.122 RESID 192 (V): N 118.850 118.850 116.853 1.997 RESID 192 (V): C 175.380 175.380 175.348 0.032 RESID 192 (V): CA 62.110 62.110 63.513 -1.403 RESID 192 (V): CB 33.290 33.290 31.701 1.589 RESID 192 (V): H 7.860 7.860 7.628 0.232 RESID 193 (D): N 124.190 124.190 117.905 6.285 RESID 193 (D): C 175.630 175.630 176.119 -0.489 RESID 193 (D): CA 54.540 54.540 54.648 -0.108 RESID 193 (D): CB 41.410 41.410 40.497 0.913 RESID 193 (D): H 8.310 8.310 8.155 0.155 RESID 194 (V): N 119.580 119.580 117.344 2.236 RESID 194 (V): C 174.950 174.950 176.142 -1.192 RESID 194 (V): CA 61.770 61.770 63.303 -1.533 RESID 194 (V): CB 33.680 33.680 31.899 1.781 RESID 194 (V): H 7.890 7.890 8.088 -0.198 RESID 195 (D): N 125.660 125.660 122.465 3.195 RESID 195 (D): C 174.290 174.290 175.985 -1.695 RESID 195 (D): CA 51.940 51.940 53.018 -1.078 RESID 195 (D): CB 40.950 40.950 41.807 -0.857 RESID 195 (D): H 8.410 8.410 8.225 0.185 RESID 198 (V): C 173.940 173.940 174.556 -0.616 RESID 198 (V): CA 61.270 61.270 60.876 0.394 RESID 198 (V): CB 35.910 35.910 32.307 3.603 RESID 199 (Y): N 123.780 123.780 124.534 -0.754 RESID 199 (Y): C 174.150 174.150 174.823 -0.673 RESID 199 (Y): CA 56.220 56.220 56.277 -0.057 RESID 199 (Y): CB 41.660 41.660 42.815 -1.155 RESID 199 (Y): H 8.540 8.540 7.870 0.670 RESID 200 (M): N 123.920 123.920 120.044 3.876 RESID 200 (M): C 173.810 173.810 174.145 -0.335 RESID 200 (M): CA 54.710 54.710 55.297 -0.587 RESID 200 (M): CB 37.110 37.110 36.109 1.001 RESID 200 (M): H 9.130 9.130 8.344 0.786 RESID 201 (I): N 123.670 123.670 121.574 2.096 RESID 201 (I): C 174.030 174.030 174.668 -0.638 RESID 201 (I): CA 59.820 59.820 60.175 -0.355 RESID 201 (I): CB 41.720 41.720 40.919 0.801 RESID 201 (I): H 8.030 8.030 8.197 -0.167 RESID 202 (G): N 112.910 112.910 112.794 0.116 RESID 202 (G): C 170.280 170.280 171.804 -1.524 RESID 202 (G): CA 46.800 46.800 45.386 1.414 RESID 202 (G): H 8.580 8.580 7.875 0.705 RESID 203 (F): N 116.240 116.240 117.125 -0.885 RESID 203 (F): C 173.940 173.940 174.678 -0.738 RESID 203 (F): CA 55.890 55.890 55.493 0.397 RESID 203 (F): CB 45.060 45.060 43.667 1.393 RESID 203 (F): H 8.620 8.620 9.083 -0.463 RESID 204 (G): N 105.610 105.610 105.527 0.083 RESID 204 (G): C 171.190 171.190 171.717 -0.527 RESID 204 (G): CA 46.720 46.720 44.594 2.126 RESID 204 (G): H 8.960 8.960 8.922 0.038 RESID 205 (Y): N 121.160 121.160 120.088 1.072 RESID 205 (Y): C 173.030 173.030 174.381 -1.351 RESID 205 (Y): CA 57.190 57.190 57.111 0.079 RESID 205 (Y): CB 44.400 44.400 43.205 1.195 RESID 205 (Y): H 9.380 9.380 9.168 0.212 RESID 206 (K): N 126.970 126.970 123.986 2.984 RESID 206 (K): C 174.210 174.210 175.970 -1.760 RESID 206 (K): CA 54.770 54.770 54.872 -0.102 RESID 206 (K): CB 34.440 34.440 34.291 0.149 RESID 206 (K): H 8.380 8.380 8.058 0.322 RESID 207 (F): N 126.330 126.330 125.284 1.046 RESID 207 (F): C 175.020 175.020 176.024 -1.004 RESID 207 (F): CA 58.170 58.170 59.354 -1.184 RESID 207 (F): CB 40.920 40.920 39.595 1.325 RESID 207 (F): H 9.290 9.290 8.601 0.689 RESID 208 (L): N 122.740 122.740 125.772 -3.032 RESID 208 (L): C 176.510 176.510 176.264 0.246 RESID 208 (L): CA 54.910 54.910 54.626 0.284 RESID 208 (L): CB 43.830 43.830 42.771 1.059 RESID 208 (L): H 8.310 8.310 8.372 -0.062 N HA C CA CB H RESID 3 (K): -1.737 ----- -0.909 0.231 -0.612 0.655 RESID 4 (A): -0.615 ----- 0.306 0.175 -0.378 0.309 RESID 5 (G): 0.386 ----- 1.113 0.883 ----- 1.155 RESID 6 (D): -0.025 ----- 0.025 1.449 0.727 0.442 RESID 7 (F): -1.082 ----- -0.618 -0.611 3.403 0.151 RESID 8 (I): 10.133 ----- 0.007 1.589 0.376 1.097 RESID 9 (I): 2.950 ----- -0.138 0.540 -0.901 -0.344 RESID 10 (R): -2.752 ----- 0.921 -0.076 -3.058 0.120 RESID 11 (G): -4.575 ----- 0.197 -0.790 ----- -0.301 RESID 12 (G): 0.680 ----- -0.117 0.754 ----- 0.636 RESID 13 (F): 0.427 ----- 0.959 0.235 -2.062 0.408 RESID 14 (A): 3.702 ----- 0.543 -0.162 -0.373 1.830 RESID 15 (T): 2.461 ----- ----- -0.106 1.593 1.034 RESID 18 (P): ----- ----- -0.130 0.095 0.217 ----- RESID 19 (D): -0.354 ----- -0.248 -0.125 1.114 -0.113 RESID 20 (D): -2.613 ----- -0.008 -1.344 -0.334 0.208 RESID 21 (S): 1.494 ----- 0.952 1.607 -0.137 0.110 RESID 22 (S): -4.392 ----- 0.384 0.860 0.288 -0.187 RESID 23 (S): 0.645 ----- 0.588 -0.083 0.741 -0.323 RESID 24 (D): -1.425 ----- 1.179 0.896 -2.013 -0.040 RESID 25 (I): 0.639 ----- 0.711 1.192 0.080 -0.457 RESID 26 (K): -4.490 ----- 0.523 1.062 1.302 -0.653 RESID 27 (L): 0.957 ----- 1.466 -0.354 0.545 -0.405 RESID 28 (D): 3.566 ----- 2.371 0.911 -1.538 0.165 RESID 29 (G): 0.348 ----- 0.505 1.092 ----- -0.112 RESID 30 (A): -3.760 ----- 0.581 1.527 0.934 -0.240 RESID 31 (K): -3.772 ----- 0.643 1.391 1.626 -0.053 RESID 32 (Q): -2.076 ----- 0.456 1.134 1.595 -0.328 RESID 33 (R): 1.035 ----- 1.224 -0.442 0.872 0.141 RESID 34 (G): 3.301 ----- -0.687 1.153 ----- 0.136 RESID 35 (T): 1.950 ----- 0.446 -2.244 2.487 -0.293 RESID 36 (K): 0.805 ----- -0.297 0.625 0.195 -0.006 RESID 37 (A): 3.947 ----- 1.088 0.390 1.871 -0.024 RESID 38 (T): -2.627 ----- -0.512 0.107 0.879 -0.156 RESID 39 (V): -3.433 ----- 0.090 -0.708 0.566 -0.570 RESID 40 (D): 3.617 ----- 0.200 1.116 -0.621 0.345 RESID 41 (S): -3.830 ----- -1.325 0.521 0.097 -0.487 RESID 42 (D): 0.072 ----- 1.042 -0.797 1.331 0.264 RESID 43 (T): 4.581 ----- -0.829 1.643 0.734 -0.105 RESID 44 (Q): -0.048 ----- -1.914 -0.579 2.170 0.369 RESID 45 (L): -3.713 ----- -0.610 -0.611 -0.433 0.484 RESID 46 (G): -0.959 ----- -2.678 -0.598 ----- 0.231 RESID 47 (L): -5.546 ----- 0.188 -0.357 2.594 -0.107 RESID 48 (T): -6.237 ----- -0.541 -1.996 0.145 -0.299 RESID 49 (F): -6.164 ----- -0.798 -1.985 0.672 -0.263 RESID 50 (T): -0.088 ----- 0.164 1.091 3.711 0.782 RESID 51 (Y): -2.337 ----- 0.685 -0.783 0.561 0.785 RESID 52 (M): 1.307 ----- 0.187 -1.790 -4.531 -0.532 RESID 53 (F): -2.324 ----- -0.037 0.237 -1.475 -0.807 RESID 54 (A): -1.188 ----- -0.449 -2.063 4.165 0.193 RESID 55 (D): -2.600 ----- -1.264 3.792 -0.258 0.118 RESID 56 (K): -8.003 ----- -0.931 -0.563 1.050 0.036 RESID 57 (W): -8.249 ----- -1.641 -3.048 2.438 -1.341 RESID 58 (G): -1.644 ----- 0.690 -0.315 ----- 0.836 RESID 59 (V): -1.426 ----- -1.794 -1.400 -0.524 0.239 RESID 60 (E): 2.352 ----- 0.309 -2.656 1.483 0.801 RESID 61 (L): 1.514 ----- 0.201 -0.492 -0.062 0.535 RESID 62 (V): 2.476 ----- -0.437 0.605 0.113 0.665 RESID 63 (A): 1.802 ----- -0.914 -1.477 0.790 0.338 RESID 64 (A): -5.055 ----- -0.055 0.477 0.035 -0.065 RESID 65 (T): 3.562 ----- -2.971 0.058 3.252 0.298 RESID 66 (P): ----- ----- 0.077 -1.089 0.481 ----- RESID 67 (F): 4.806 ----- -0.704 1.381 -0.530 0.776 RESID 68 (N): -1.547 ----- 0.553 -0.981 1.542 -0.424 RESID 69 (H): -2.877 ----- 0.260 0.213 -2.918 0.233 RESID 70 (Q): -1.916 ----- 1.030 0.438 0.574 -0.398 RESID 71 (V): -4.912 ----- 1.401 -0.462 -0.861 -0.053 RESID 72 (D): -2.036 ----- -0.542 -0.310 0.219 -0.212 RESID 73 (V): 2.862 ----- 0.471 -0.708 0.609 0.201 RESID 74 (K): 1.458 ----- 1.565 0.922 -0.193 0.356 RESID 75 (G): -4.010 ----- -0.250 0.262 ----- -0.341 RESID 76 (L): 0.444 ----- 0.047 0.470 -0.457 0.040 RESID 77 (G): 0.915 ----- -1.504 0.510 ----- -0.168 RESID 78 (P): ----- ----- 1.015 0.437 0.057 ----- RESID 79 (G): 2.833 ----- 1.295 1.404 ----- 0.441 RESID 80 (L): -2.323 ----- 0.818 1.170 -0.745 -0.357 RESID 81 (D): -3.863 ----- 0.211 0.459 0.403 -0.414 RESID 82 (G): 1.201 ----- -0.060 1.147 ----- 0.235 RESID 83 (K): 0.360 ----- 0.831 0.377 0.528 -0.067 RESID 84 (L): -0.356 ----- 1.446 -0.197 -0.225 -0.575 RESID 85 (A): 0.690 ----- 0.283 1.230 -0.240 0.113 RESID 86 (D): 0.608 ----- 0.842 0.365 2.557 -0.468 RESID 87 (I): 5.310 ----- 0.787 0.452 -1.141 0.379 RESID 88 (K): 2.021 ----- -1.968 -1.284 0.181 -0.063 RESID 89 (Q): 3.704 ----- 0.574 -0.764 1.532 -0.006 RESID 90 (L): -0.967 ----- -1.128 0.445 0.358 0.297 RESID 92 (P): ----- ----- -2.798 0.136 -0.355 ----- RESID 93 (T): 5.235 ----- -2.552 0.688 3.377 0.045 RESID 94 (L): 2.178 ----- 0.040 -0.834 3.572 -0.090 RESID 95 (L): 1.965 ----- -0.212 1.129 -1.372 1.171 RESID 96 (L): 3.922 ----- -0.792 0.767 0.329 0.197 RESID 97 (Q): 1.798 ----- 0.473 0.198 3.921 1.014 RESID 98 (Y): -5.219 ----- -1.676 -0.533 0.518 0.860 RESID 99 (Y): -0.998 ----- 0.924 -0.732 1.869 0.227 RESID 100 (P): ----- ----- 1.910 0.312 -0.171 ----- RESID 101 (M): -3.400 ----- 3.350 -0.847 -4.053 1.332 RESID 102 (G): 10.110 ----- 1.253 1.917 ----- 0.959 RESID 103 (G): 1.700 ----- 0.658 1.062 ----- 0.905 RESID 104 (T): -4.555 ----- 0.783 -0.410 1.516 -0.521 RESID 105 (N): ----- ----- 0.322 -0.273 -0.357 ----- RESID 106 (S): -4.008 ----- 0.596 0.796 0.216 -0.154 RESID 107 (A): 4.260 ----- -0.634 0.879 -0.593 0.343 RESID 108 (F): -1.272 ----- -0.792 -1.990 -0.225 -0.145 RESID 109 (Q): 4.654 ----- -1.495 -0.941 -0.972 0.602 RESID 110 (P): ----- ----- -1.111 -1.349 1.415 ----- RESID 111 (Y): -2.135 ----- 0.338 0.656 -1.819 0.325 RESID 112 (G): -3.777 ----- -0.735 0.917 ----- -0.144 RESID 113 (G): 0.984 ----- -0.695 1.740 ----- 0.433 RESID 114 (L): -4.472 ----- -1.291 0.256 3.537 0.415 RESID 115 (G): -1.046 ----- -1.818 2.292 ----- 0.219 RESID 116 (V): -11.737 ----- -0.783 -1.234 3.428 0.711 RESID 117 (N): -3.826 ----- ----- -0.999 -0.129 0.069 RESID 119 (T): ----- ----- 0.221 1.019 0.566 ----- RESID 120 (T): -2.711 ----- 1.155 -1.394 1.891 -0.574 RESID 121 (F): -2.925 ----- 0.549 1.191 0.353 -0.099 RESID 122 (F): ----- ----- 0.543 1.623 -0.490 ----- RESID 123 (D): 0.407 ----- -0.434 0.753 -1.516 -0.657 RESID 124 (E): 1.625 ----- -0.960 -0.737 0.264 -0.345 RESID 125 (D): 1.232 ----- -1.737 -2.060 0.788 -0.259 RESID 126 (L): 2.724 ----- 0.630 -0.554 0.192 -0.194 RESID 127 (A): 4.858 ----- 1.047 1.436 -0.749 0.490 RESID 128 (S): 1.494 ----- 1.539 1.178 0.524 0.124 RESID 129 (N): -1.398 ----- 0.130 0.991 0.555 -0.525 RESID 130 (R): 0.074 ----- 0.698 1.190 -0.901 0.314 RESID 131 (K): 3.145 ----- -0.394 0.345 -0.350 -0.199 RESID 132 (A): 0.731 ----- -1.243 -0.875 0.800 -0.050 RESID 133 (Q): 2.312 ----- -0.193 0.371 -0.058 -0.349 RESID 134 (G): 1.100 ----- 0.737 1.121 ----- 0.096 RESID 135 (F): -4.471 ----- -0.271 -1.401 -0.373 -0.741 RESID 136 (S): 2.847 ----- 1.749 1.149 -0.114 0.159 RESID 137 (S): 2.417 ----- 1.179 0.798 -0.654 -0.148 RESID 138 (M): -3.068 ----- 0.244 -0.046 1.184 -0.565 RESID 139 (K): -3.019 ----- 0.755 0.888 -1.414 -0.308 RESID 140 (L): 0.416 ----- 1.520 0.525 -0.933 -0.330 RESID 141 (Q): -3.732 ----- 0.340 0.493 -0.452 -0.263 RESID 142 (D): -0.154 ----- 0.954 -0.578 1.388 -0.569 RESID 143 (S): -2.148 ----- -0.680 1.038 1.352 -0.284 RESID 144 (W): -2.880 ----- 0.114 0.323 1.264 0.736 RESID 145 (G): 0.232 ----- -0.983 0.410 ----- 0.146 RESID 148 (G): ----- ----- -0.644 -0.440 ----- ----- RESID 149 (E): 0.471 ----- -0.436 0.982 4.217 0.034 RESID 150 (L): 3.123 ----- -1.690 0.046 3.206 0.445 RESID 151 (G): 0.177 ----- -1.347 3.092 ----- -0.706 RESID 152 (F): -6.191 ----- -2.783 1.924 -0.771 0.297 RESID 153 (D): -4.738 ----- 1.814 0.361 -0.299 -0.488 RESID 154 (Y): -1.155 ----- 1.607 0.159 -0.478 0.802 RESID 155 (M): -0.083 ----- 0.378 -0.368 -5.028 -0.114 RESID 156 (L): 0.414 ----- 0.078 1.704 -0.405 0.573 RESID 157 (N): -2.192 ----- -3.670 -3.588 0.400 -0.279 RESID 158 (E): -5.687 ----- -0.773 2.353 -0.586 0.271 RESID 159 (H): -8.370 ----- -1.116 1.873 2.715 0.634 RESID 160 (A): 2.960 ----- 1.207 -1.695 2.909 0.910 RESID 161 (L): -0.892 ----- -1.237 0.320 0.109 0.281 RESID 162 (F): -0.883 ----- -2.186 -0.190 0.797 -0.164 RESID 163 (N): 3.008 ----- -2.179 -0.432 4.102 -0.127 RESID 164 (M): -2.586 ----- -1.605 1.138 0.034 -1.934 RESID 165 (A): -2.189 ----- -0.911 0.110 -0.054 -0.106 RESID 166 (V): 3.515 ----- -0.900 -0.812 -0.484 0.372 RESID 171 (I): ----- ----- 0.899 0.192 -0.333 ----- RESID 172 (D): -1.508 ----- -0.430 0.585 -0.105 -0.051 RESID 173 (T): -0.421 ----- -0.590 -0.621 -0.301 -0.414 RESID 174 (K): 0.710 ----- -0.063 0.298 -0.235 -0.207 RESID 175 (A): 1.714 ----- 1.122 0.635 2.055 -0.379 RESID 176 (S): 0.166 ----- -0.023 -0.283 2.008 -0.111 RESID 177 (I): -1.296 ----- 0.033 0.877 -0.108 0.280 RESID 178 (N): 1.942 ----- 3.505 1.315 2.086 -0.899 RESID 180 (P): ----- ----- 1.562 1.038 0.972 ----- RESID 181 (S): -2.289 ----- 0.957 0.573 0.013 -0.062 RESID 182 (A): 0.937 ----- 1.627 1.206 -1.194 0.188 RESID 183 (L): -3.408 ----- 0.868 0.685 1.210 -0.518 RESID 184 (G): -4.467 ----- 0.738 1.591 ----- -0.357 RESID 185 (V): 0.837 ----- 1.345 -0.044 2.625 -0.575 RESID 186 (N): -2.768 ----- 0.551 0.480 -1.099 -0.308 RESID 187 (K): 0.931 ----- 1.208 0.799 -0.666 0.118 RESID 188 (T): -1.222 ----- 0.594 0.083 0.074 -0.213 RESID 189 (K): -1.595 ----- 1.128 0.797 -0.404 -0.076 RESID 190 (V): 1.701 ----- 1.387 1.133 -1.362 -0.132 RESID 191 (D): 3.538 ----- -1.270 -0.153 0.089 -0.122 RESID 192 (V): 1.997 ----- 0.032 -1.403 1.589 0.232 RESID 193 (D): 6.285 ----- -0.489 -0.108 0.913 0.155 RESID 194 (V): 2.236 ----- -1.192 -1.533 1.781 -0.198 RESID 195 (D): 3.195 ----- -1.695 -1.078 -0.857 0.185 RESID 198 (V): ----- ----- -0.616 0.394 3.603 ----- RESID 199 (Y): -0.754 ----- -0.673 -0.057 -1.155 0.670 RESID 200 (M): 3.876 ----- -0.335 -0.587 1.001 0.786 RESID 201 (I): 2.096 ----- -0.638 -0.355 0.801 -0.167 RESID 202 (G): 0.116 ----- -1.524 1.414 ----- 0.705 RESID 203 (F): -0.885 ----- -0.738 0.397 1.393 -0.463 RESID 204 (G): 0.083 ----- -0.527 2.126 ----- 0.038 RESID 205 (Y): 1.072 ----- -1.351 0.079 1.195 0.212 RESID 206 (K): 2.984 ----- -1.760 -0.102 0.149 0.322 RESID 207 (F): 1.046 ----- -1.004 -1.184 1.325 0.689 RESID 208 (L): -3.032 ----- 0.246 0.284 1.059 -0.062 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 180 Average Difference: 0.300 +/- 3.237 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 192 Average Difference: 0.034 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 193 Average Difference: -0.184 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 170 Average Difference: -0.438 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 180 Average Difference: -0.062 +/- 0.498 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.719 0.591 RESID 3 (K): N 122.080 122.080 124.699 -2.619 RESID 3 (K): C 173.490 173.490 175.045 -1.555 RESID 3 (K): CA 55.050 55.050 54.904 0.146 RESID 3 (K): CB 35.380 35.380 35.175 0.205 RESID 3 (K): H 8.620 8.620 8.012 0.608 RESID 4 (A): N 120.860 120.860 126.136 -5.276 RESID 4 (A): C 178.190 178.190 177.772 0.418 RESID 4 (A): CA 53.480 53.480 52.853 0.627 RESID 4 (A): CB 18.140 18.140 17.970 0.170 RESID 4 (A): H 8.580 8.580 8.424 0.156 RESID 5 (G): N 112.890 112.890 113.160 -0.270 RESID 5 (G): C 173.830 173.830 173.741 0.089 RESID 5 (G): CA 44.880 44.880 44.510 0.370 RESID 5 (G): H 9.210 9.210 8.804 0.406 RESID 6 (D): N 121.590 121.590 120.757 0.833 RESID 6 (D): C 174.380 174.380 175.031 -0.651 RESID 6 (D): CA 55.790 55.790 54.910 0.880 RESID 6 (D): CB 41.760 41.760 42.159 -0.399 RESID 6 (D): H 7.620 7.620 7.468 0.152 RESID 7 (F): N 120.860 120.860 122.076 -1.216 RESID 7 (F): C 174.050 174.050 174.530 -0.480 RESID 7 (F): CA 56.110 56.110 58.167 -2.057 RESID 7 (F): CB 42.550 42.550 42.086 0.465 RESID 7 (F): H 8.250 8.250 8.842 -0.592 RESID 8 (I): N 127.950 127.950 124.197 3.753 RESID 8 (I): C 174.000 174.000 174.533 -0.533 RESID 8 (I): CA 61.160 61.160 60.161 0.999 RESID 8 (I): CB 42.660 42.660 42.166 0.494 RESID 8 (I): H 9.230 9.230 8.283 0.947 RESID 9 (I): N 125.380 125.380 119.550 5.830 RESID 9 (I): C 173.630 173.630 174.211 -0.581 RESID 9 (I): CA 59.600 59.600 59.322 0.278 RESID 9 (I): CB 41.180 41.180 41.548 -0.368 RESID 9 (I): H 8.580 8.580 9.226 -0.646 RESID 10 (R): N 124.950 124.950 123.556 1.394 RESID 10 (R): C 175.030 175.030 174.289 0.741 RESID 10 (R): CA 53.920 53.920 55.235 -1.315 RESID 10 (R): CB 31.880 31.880 35.310 -3.430 RESID 10 (R): H 9.230 9.230 8.217 1.013 RESID 11 (G): N 105.650 105.650 107.597 -1.947 RESID 11 (G): C 172.090 172.090 171.526 0.564 RESID 11 (G): CA 44.460 44.460 45.419 -0.959 RESID 11 (G): H 8.780 8.780 8.404 0.376 RESID 12 (G): N 107.800 107.800 108.056 -0.256 RESID 12 (G): C 171.460 171.460 171.642 -0.182 RESID 12 (G): CA 46.630 46.630 44.041 2.589 RESID 12 (G): H 8.510 8.510 8.676 -0.166 RESID 13 (F): N 119.900 119.900 117.844 2.056 RESID 13 (F): C 174.190 174.190 174.113 0.077 RESID 13 (F): CA 56.340 56.340 55.995 0.345 RESID 13 (F): CB 41.090 41.090 44.205 -3.115 RESID 13 (F): H 8.610 8.610 8.855 -0.245 RESID 14 (A): N 128.030 128.030 123.000 5.030 RESID 14 (A): C 176.560 176.560 177.115 -0.555 RESID 14 (A): CA 49.940 49.940 50.998 -1.058 RESID 14 (A): CB 20.360 20.360 20.283 0.077 RESID 14 (A): H 9.220 9.220 8.528 0.692 RESID 15 (T): N 118.620 118.620 118.934 -0.314 RESID 15 (T): CA 61.440 61.440 62.044 -0.604 RESID 15 (T): CB 71.370 71.370 69.440 1.930 RESID 15 (T): H 9.220 9.220 8.170 1.050 RESID 18 (P): C 176.690 176.690 175.886 0.804 RESID 18 (P): CA 63.610 63.610 63.027 0.583 RESID 18 (P): CB 32.440 32.440 33.247 -0.807 RESID 19 (D): N 120.320 120.320 118.107 2.213 RESID 19 (D): C 175.950 175.950 177.592 -1.642 RESID 19 (D): CA 54.710 54.710 55.299 -0.589 RESID 19 (D): CB 41.450 41.450 41.667 -0.217 RESID 19 (D): H 8.330 8.330 8.688 -0.358 RESID 20 (D): N 121.990 121.990 121.257 0.733 RESID 20 (D): C 176.760 176.760 177.612 -0.852 RESID 20 (D): CA 54.470 54.470 56.161 -1.691 RESID 20 (D): CB 41.310 41.310 40.940 0.370 RESID 20 (D): H 8.240 8.240 8.477 -0.237 RESID 21 (S): N 117.050 117.050 113.957 3.093 RESID 21 (S): C 175.170 175.170 174.416 0.754 RESID 21 (S): CA 59.490 59.490 59.647 -0.157 RESID 21 (S): CB 64.080 64.080 63.417 0.663 RESID 21 (S): H 8.360 8.360 8.494 -0.134 RESID 22 (S): N 117.820 117.820 115.029 2.791 RESID 22 (S): C 174.940 174.940 173.045 1.895 RESID 22 (S): CA 59.160 59.160 57.518 1.642 RESID 22 (S): CB 64.110 64.110 65.872 -1.762 RESID 22 (S): H 8.310 8.310 7.668 0.642 RESID 23 (S): N 117.660 117.660 113.538 4.122 RESID 23 (S): C 174.340 174.340 172.493 1.847 RESID 23 (S): CA 59.050 59.050 57.613 1.437 RESID 23 (S): CB 64.210 64.210 64.972 -0.762 RESID 23 (S): H 8.120 8.120 8.168 -0.048 RESID 24 (D): N 122.590 122.590 118.962 3.628 RESID 24 (D): C 176.250 176.250 175.174 1.076 RESID 24 (D): CA 54.910 54.910 53.611 1.299 RESID 24 (D): CB 41.270 41.270 41.754 -0.484 RESID 24 (D): H 8.230 8.230 8.226 0.004 RESID 25 (I): N 120.650 120.650 116.069 4.581 RESID 25 (I): C 176.190 176.190 175.845 0.345 RESID 25 (I): CA 61.880 61.880 61.557 0.323 RESID 25 (I): CB 38.730 38.730 39.070 -0.340 RESID 25 (I): H 7.860 7.860 8.059 -0.199 RESID 26 (K): N 124.420 124.420 121.565 2.855 RESID 26 (K): C 176.640 176.640 174.931 1.709 RESID 26 (K): CA 56.520 56.520 56.179 0.341 RESID 26 (K): CB 32.890 32.890 33.391 -0.501 RESID 26 (K): H 8.140 8.140 7.804 0.336 RESID 27 (L): N 123.120 123.120 124.985 -1.865 RESID 27 (L): C 177.110 177.110 175.897 1.213 RESID 27 (L): CA 55.590 55.590 54.863 0.727 RESID 27 (L): CB 42.500 42.500 42.744 -0.244 RESID 27 (L): H 8.080 8.080 8.428 -0.348 RESID 28 (D): N 120.850 120.850 126.499 -5.649 RESID 28 (D): C 176.960 176.960 175.531 1.429 RESID 28 (D): CA 54.800 54.800 54.706 0.094 RESID 28 (D): CB 41.380 41.380 41.732 -0.352 RESID 28 (D): H 8.180 8.180 8.737 -0.557 RESID 29 (G): N 109.800 109.800 108.975 0.825 RESID 29 (G): C 174.370 174.370 173.842 0.528 RESID 29 (G): CA 46.150 46.150 45.531 0.619 RESID 29 (G): H 8.230 8.230 8.254 -0.024 RESID 30 (A): N 123.880 123.880 121.607 2.273 RESID 30 (A): C 178.040 178.040 177.622 0.418 RESID 30 (A): CA 53.140 53.140 53.790 -0.650 RESID 30 (A): CB 19.350 19.350 19.568 -0.218 RESID 30 (A): H 8.040 8.040 8.585 -0.545 RESID 31 (K): N 119.800 119.800 119.200 0.600 RESID 31 (K): C 176.770 176.770 175.137 1.633 RESID 31 (K): CA 56.870 56.870 55.691 1.179 RESID 31 (K): CB 32.980 32.980 33.597 -0.617 RESID 31 (K): H 8.060 8.060 8.042 0.018 RESID 32 (Q): N 120.930 120.930 119.377 1.553 RESID 32 (Q): C 176.000 176.000 175.016 0.984 RESID 32 (Q): CA 56.280 56.280 55.534 0.746 RESID 32 (Q): CB 29.580 29.580 30.883 -1.303 RESID 32 (Q): H 8.170 8.170 8.518 -0.348 RESID 33 (R): N 122.370 122.370 118.565 3.805 RESID 33 (R): C 176.820 176.820 176.983 -0.163 RESID 33 (R): CA 56.680 56.680 56.438 0.242 RESID 33 (R): CB 31.040 31.040 30.710 0.330 RESID 33 (R): H 8.270 8.270 8.439 -0.169 RESID 34 (G): N 110.210 110.210 111.139 -0.929 RESID 34 (G): C 174.280 174.280 174.412 -0.132 RESID 34 (G): CA 45.770 45.770 44.651 1.119 RESID 34 (G): H 8.360 8.360 8.474 -0.114 RESID 35 (T): N 114.100 114.100 111.956 2.144 RESID 35 (T): C 174.550 174.550 173.977 0.573 RESID 35 (T): CA 62.140 62.140 62.321 -0.180 RESID 35 (T): CB 70.330 70.330 69.494 0.836 RESID 35 (T): H 7.970 7.970 8.063 -0.093 RESID 36 (K): N 123.850 123.850 123.869 -0.019 RESID 36 (K): C 176.040 176.040 175.390 0.650 RESID 36 (K): CA 56.600 56.600 56.099 0.501 RESID 36 (K): CB 33.280 33.280 31.729 1.552 RESID 36 (K): H 8.230 8.230 8.559 -0.329 RESID 37 (A): N 125.650 125.650 127.239 -1.589 RESID 37 (A): C 177.570 177.570 177.036 0.534 RESID 37 (A): CA 52.860 52.860 52.633 0.227 RESID 37 (A): CB 19.610 19.610 20.575 -0.965 RESID 37 (A): H 8.290 8.290 8.253 0.037 RESID 38 (T): N 113.350 113.350 112.145 1.205 RESID 38 (T): C 174.540 174.540 173.496 1.044 RESID 38 (T): CA 62.010 62.010 62.039 -0.030 RESID 38 (T): CB 70.350 70.350 70.812 -0.462 RESID 38 (T): H 7.970 7.970 7.888 0.082 RESID 39 (V): N 120.790 120.790 123.605 -2.815 RESID 39 (V): C 175.620 175.620 174.344 1.276 RESID 39 (V): CA 62.470 62.470 62.259 0.211 RESID 39 (V): CB 32.940 32.940 32.499 0.441 RESID 39 (V): H 8.020 8.020 8.238 -0.218 RESID 40 (D): N 123.690 123.690 124.796 -1.106 RESID 40 (D): C 176.190 176.190 175.400 0.790 RESID 40 (D): CA 54.780 54.780 54.139 0.641 RESID 40 (D): CB 41.590 41.590 42.400 -0.810 RESID 40 (D): H 8.310 8.310 8.338 -0.028 RESID 41 (S): N 115.470 115.470 118.444 -2.974 RESID 41 (S): C 174.170 174.170 174.325 -0.155 RESID 41 (S): CA 59.000 59.000 59.009 -0.009 RESID 41 (S): CB 64.420 64.420 63.740 0.680 RESID 41 (S): H 8.130 8.130 8.742 -0.612 RESID 42 (D): N 122.430 122.430 118.069 4.361 RESID 42 (D): C 175.740 175.740 174.782 0.958 RESID 42 (D): CA 54.780 54.780 55.005 -0.225 RESID 42 (D): CB 41.620 41.620 40.175 1.446 RESID 42 (D): H 8.410 8.410 8.600 -0.190 RESID 43 (T): N 117.580 117.580 113.665 3.915 RESID 43 (T): C 173.630 173.630 173.622 0.008 RESID 43 (T): CA 63.120 63.120 62.197 0.923 RESID 43 (T): CB 70.650 70.650 69.667 0.983 RESID 43 (T): H 8.010 8.010 7.737 0.273 RESID 44 (Q): N 125.420 125.420 121.140 4.280 RESID 44 (Q): C 174.080 174.080 174.069 0.011 RESID 44 (Q): CA 55.110 55.110 54.593 0.517 RESID 44 (Q): CB 31.570 31.570 31.848 -0.278 RESID 44 (Q): H 9.260 9.260 8.078 1.182 RESID 45 (L): N 124.190 124.190 122.755 1.435 RESID 45 (L): C 175.970 175.970 175.896 0.074 RESID 45 (L): CA 54.690 54.690 55.364 -0.674 RESID 45 (L): CB 42.270 42.270 43.488 -1.218 RESID 45 (L): H 8.550 8.550 8.237 0.313 RESID 46 (G): N 113.310 113.310 113.216 0.094 RESID 46 (G): C 171.180 171.180 172.157 -0.977 RESID 46 (G): CA 44.400 44.400 44.149 0.251 RESID 46 (G): H 8.810 8.810 8.398 0.412 RESID 47 (L): N 123.890 123.890 128.430 -4.540 RESID 47 (L): C 175.400 175.400 175.110 0.290 RESID 47 (L): CA 53.750 53.750 53.552 0.198 RESID 47 (L): CB 46.800 46.800 45.760 1.040 RESID 47 (L): H 8.590 8.590 8.184 0.406 RESID 48 (T): N 111.210 111.210 112.839 -1.629 RESID 48 (T): C 172.520 172.520 172.706 -0.186 RESID 48 (T): CA 58.950 58.950 60.193 -1.243 RESID 48 (T): CB 72.360 72.360 71.737 0.623 RESID 48 (T): H 8.620 8.620 8.456 0.164 RESID 49 (F): N 118.810 118.810 120.112 -1.302 RESID 49 (F): C 174.700 174.700 175.796 -1.096 RESID 49 (F): CA 55.080 55.080 56.496 -1.416 RESID 49 (F): CB 42.360 42.360 42.246 0.114 RESID 49 (F): H 8.410 8.410 8.261 0.149 RESID 50 (T): N 121.230 121.230 122.079 -0.849 RESID 50 (T): C 173.250 173.250 173.132 0.118 RESID 50 (T): CA 62.740 62.740 62.085 0.655 RESID 50 (T): CB 73.740 73.740 69.521 4.219 RESID 50 (T): H 9.330 9.330 8.538 0.792 RESID 51 (Y): N 126.010 126.010 129.552 -3.542 RESID 51 (Y): C 174.850 174.850 174.495 0.355 RESID 51 (Y): CA 56.240 56.240 55.486 0.754 RESID 51 (Y): CB 41.630 41.630 39.525 2.105 RESID 51 (Y): H 9.150 9.150 9.275 -0.125 RESID 52 (M): N 127.390 127.390 126.502 0.888 RESID 52 (M): C 174.490 174.490 174.667 -0.177 RESID 52 (M): CA 52.450 52.450 55.897 -3.447 RESID 52 (M): CB 28.590 28.590 32.205 -3.615 RESID 52 (M): H 7.950 7.950 8.077 -0.127 RESID 53 (F): N 123.830 123.830 125.892 -2.062 RESID 53 (F): C 173.720 173.720 173.795 -0.075 RESID 53 (F): CA 57.110 57.110 56.708 0.402 RESID 53 (F): CB 39.420 39.420 41.048 -1.628 RESID 53 (F): H 7.720 7.720 8.190 -0.470 RESID 54 (A): N 125.650 125.650 126.786 -1.136 RESID 54 (A): C 175.020 175.020 175.614 -0.594 RESID 54 (A): CA 50.740 50.740 52.635 -1.895 RESID 54 (A): CB 22.700 22.700 18.516 4.184 RESID 54 (A): H 8.360 8.360 8.038 0.322 RESID 55 (D): N 118.790 118.790 120.793 -2.003 RESID 55 (D): C 174.780 174.780 175.861 -1.081 RESID 55 (D): CA 58.590 58.590 54.825 3.765 RESID 55 (D): CB 40.430 40.430 40.190 0.240 RESID 55 (D): H 8.590 8.590 8.572 0.018 RESID 56 (K): N 106.200 106.200 117.489 -11.289 RESID 56 (K): C 174.940 174.940 174.767 0.173 RESID 56 (K): CA 55.260 55.260 56.325 -1.065 RESID 56 (K): CB 34.510 34.510 35.003 -0.493 RESID 56 (K): H 7.260 7.260 7.510 -0.250 RESID 57 (W): N 115.680 115.680 121.195 -5.515 RESID 57 (W): C 173.940 173.940 175.237 -1.297 RESID 57 (W): CA 55.410 55.410 57.521 -2.111 RESID 57 (W): CB 34.470 34.470 32.234 2.236 RESID 57 (W): H 6.570 6.570 7.906 -1.336 RESID 58 (G): N 107.610 107.610 110.216 -2.606 RESID 58 (G): C 172.730 172.730 171.583 1.147 RESID 58 (G): CA 45.050 45.050 45.283 -0.233 RESID 58 (G): H 9.260 9.260 7.686 1.574 RESID 59 (V): N 118.130 118.130 124.099 -5.969 RESID 59 (V): C 173.000 173.000 174.650 -1.650 RESID 59 (V): CA 59.950 59.950 60.273 -0.323 RESID 59 (V): CB 35.170 35.170 33.649 1.521 RESID 59 (V): H 9.030 9.030 8.465 0.565 RESID 60 (E): N 127.900 127.900 123.537 4.363 RESID 60 (E): C 174.470 174.470 174.924 -0.454 RESID 60 (E): CA 52.940 52.940 54.731 -1.791 RESID 60 (E): CB 35.100 35.100 34.103 0.996 RESID 60 (E): H 9.440 9.440 8.887 0.553 RESID 61 (L): N 127.410 127.410 122.971 4.439 RESID 61 (L): C 174.950 174.950 176.117 -1.167 RESID 61 (L): CA 53.390 53.390 53.416 -0.026 RESID 61 (L): CB 45.980 45.980 44.479 1.501 RESID 61 (L): H 8.740 8.740 8.568 0.172 RESID 62 (V): N 125.750 125.750 120.569 5.181 RESID 62 (V): C 173.960 173.960 174.815 -0.855 RESID 62 (V): CA 61.350 61.350 60.982 0.368 RESID 62 (V): CB 34.740 34.740 34.166 0.575 RESID 62 (V): H 8.790 8.790 7.817 0.973 RESID 63 (A): N 127.230 127.230 128.102 -0.872 RESID 63 (A): C 173.930 173.930 175.374 -1.444 RESID 63 (A): CA 51.140 51.140 51.083 0.057 RESID 63 (A): CB 22.500 22.500 22.392 0.108 RESID 63 (A): H 8.740 8.740 8.403 0.337 RESID 64 (A): N 120.410 120.410 124.505 -4.095 RESID 64 (A): C 176.770 176.770 176.608 0.162 RESID 64 (A): CA 51.420 51.420 50.550 0.870 RESID 64 (A): CB 22.590 22.590 22.628 -0.038 RESID 64 (A): H 8.290 8.290 8.226 0.064 RESID 65 (T): N 116.130 116.130 113.630 2.500 RESID 65 (T): C 171.220 171.220 173.162 -1.942 RESID 65 (T): CA 58.860 58.860 59.271 -0.411 RESID 65 (T): CB 72.020 72.020 68.126 3.894 RESID 65 (T): H 8.760 8.760 8.581 0.179 RESID 66 (P): C 176.720 176.720 176.203 0.517 RESID 66 (P): CA 63.610 63.610 63.222 0.388 RESID 66 (P): CB 32.550 32.550 32.378 0.172 RESID 67 (F): N 120.360 120.360 118.429 1.931 RESID 67 (F): C 175.480 175.480 173.965 1.515 RESID 67 (F): CA 58.840 58.840 57.174 1.666 RESID 67 (F): CB 40.170 40.170 41.265 -1.095 RESID 67 (F): H 8.590 8.590 8.238 0.352 RESID 68 (N): N 119.030 119.030 123.763 -4.733 RESID 68 (N): C 174.740 174.740 174.473 0.267 RESID 68 (N): CA 53.430 53.430 53.257 0.173 RESID 68 (N): CB 39.420 39.420 38.975 0.445 RESID 68 (N): H 8.340 8.340 8.251 0.089 RESID 69 (H): N 119.590 119.590 119.942 -0.352 RESID 69 (H): C 174.370 174.370 174.786 -0.416 RESID 69 (H): CA 55.950 55.950 56.489 -0.539 RESID 69 (H): CB 29.960 29.960 31.114 -1.154 RESID 69 (H): H 8.350 8.350 8.579 -0.229 RESID 70 (Q): N 121.980 121.980 118.358 3.622 RESID 70 (Q): C 175.740 175.740 174.994 0.746 RESID 70 (Q): CA 56.340 56.340 54.990 1.350 RESID 70 (Q): CB 29.660 29.660 30.615 -0.955 RESID 70 (Q): H 8.350 8.350 7.874 0.476 RESID 71 (V): N 120.530 120.530 120.363 0.167 RESID 71 (V): C 175.500 175.500 174.874 0.626 RESID 71 (V): CA 62.540 62.540 60.789 1.751 RESID 71 (V): CB 33.090 33.090 33.425 -0.335 RESID 71 (V): H 8.020 8.020 8.288 -0.268 RESID 72 (D): N 123.910 123.910 127.949 -4.039 RESID 72 (D): C 176.300 176.300 175.537 0.763 RESID 72 (D): CA 54.340 54.340 53.886 0.453 RESID 72 (D): CB 41.480 41.480 41.514 -0.034 RESID 72 (D): H 8.280 8.280 8.606 -0.326 RESID 73 (V): N 120.580 120.580 117.632 2.948 RESID 73 (V): C 176.350 176.350 175.422 0.928 RESID 73 (V): CA 62.970 62.970 63.279 -0.309 RESID 73 (V): CB 32.550 32.550 33.115 -0.565 RESID 73 (V): H 7.960 7.960 8.525 -0.565 RESID 74 (K): N 123.620 123.620 120.643 2.977 RESID 74 (K): C 177.130 177.130 176.982 0.148 RESID 74 (K): CA 57.060 57.060 56.145 0.915 RESID 74 (K): CB 32.860 32.860 34.153 -1.293 RESID 74 (K): H 8.230 8.230 7.574 0.656 RESID 75 (G): N 109.370 109.370 108.732 0.638 RESID 75 (G): C 174.030 174.030 174.656 -0.626 RESID 75 (G): CA 45.800 45.800 45.058 0.742 RESID 75 (G): H 8.160 8.160 8.285 -0.125 RESID 76 (L): N 121.660 121.660 121.594 0.066 RESID 76 (L): C 177.410 177.410 178.265 -0.855 RESID 76 (L): CA 55.410 55.410 59.253 -3.843 RESID 76 (L): CB 42.790 42.790 42.152 0.638 RESID 76 (L): H 8.030 8.030 8.566 -0.536 RESID 77 (G): N 109.330 109.330 105.513 3.817 RESID 77 (G): C 171.800 171.800 173.076 -1.276 RESID 77 (G): CA 44.990 44.990 44.588 0.402 RESID 77 (G): H 8.100 8.100 7.768 0.332 RESID 78 (P): C 177.740 177.740 176.980 0.760 RESID 78 (P): CA 63.890 63.890 63.379 0.511 RESID 78 (P): CB 32.170 32.170 32.064 0.106 RESID 79 (G): N 109.530 109.530 107.992 1.538 RESID 79 (G): C 174.460 174.460 174.253 0.207 RESID 79 (G): CA 45.780 45.780 45.029 0.751 RESID 79 (G): H 8.410 8.410 8.027 0.383 RESID 80 (L): N 121.880 121.880 122.380 -0.500 RESID 80 (L): C 177.100 177.100 174.983 2.117 RESID 80 (L): CA 55.720 55.720 54.298 1.422 RESID 80 (L): CB 42.580 42.580 42.822 -0.242 RESID 80 (L): H 8.010 8.010 8.039 -0.029 RESID 81 (D): N 119.990 119.990 119.202 0.788 RESID 81 (D): C 176.880 176.880 175.210 1.670 RESID 81 (D): CA 54.770 54.770 53.504 1.266 RESID 81 (D): CB 41.390 41.390 42.804 -1.415 RESID 81 (D): H 8.220 8.220 7.850 0.370 RESID 82 (G): N 109.270 109.270 108.628 0.642 RESID 82 (G): C 174.190 174.190 174.322 -0.132 RESID 82 (G): CA 45.990 45.990 44.605 1.385 RESID 82 (G): H 8.170 8.170 8.117 0.053 RESID 83 (K): N 121.000 121.000 118.090 2.910 RESID 83 (K): C 176.610 176.610 176.737 -0.127 RESID 83 (K): CA 56.620 56.620 56.531 0.089 RESID 83 (K): CB 33.020 33.020 31.552 1.468 RESID 83 (K): H 7.970 7.970 8.206 -0.236 RESID 84 (L): N 123.120 123.120 120.219 2.901 RESID 84 (L): C 176.920 176.920 177.973 -1.053 RESID 84 (L): CA 55.550 55.550 57.360 -1.810 RESID 84 (L): CB 42.430 42.430 41.986 0.444 RESID 84 (L): H 8.130 8.130 7.884 0.246 RESID 85 (A): N 123.930 123.930 118.158 5.772 RESID 85 (A): C 177.060 177.060 176.388 0.672 RESID 85 (A): CA 52.790 52.790 51.686 1.104 RESID 85 (A): CB 19.670 19.670 19.227 0.443 RESID 85 (A): H 8.040 8.040 7.783 0.257 RESID 86 (D): N 119.760 119.760 119.502 0.258 RESID 86 (D): C 175.820 175.820 175.736 0.084 RESID 86 (D): CA 54.520 54.520 53.664 0.856 RESID 86 (D): CB 41.390 41.390 41.915 -0.525 RESID 86 (D): H 8.110 8.110 7.741 0.369 RESID 87 (I): N 120.620 120.620 118.952 1.668 RESID 87 (I): C 175.740 175.740 175.968 -0.228 RESID 87 (I): CA 61.160 61.160 62.788 -1.628 RESID 87 (I): CB 39.260 39.260 39.078 0.182 RESID 87 (I): H 7.800 7.800 8.505 -0.705 RESID 88 (K): N 125.820 125.820 119.709 6.111 RESID 88 (K): C 175.340 175.340 176.202 -0.862 RESID 88 (K): CA 56.300 56.300 56.488 -0.188 RESID 88 (K): CB 32.900 32.900 33.890 -0.990 RESID 88 (K): H 8.250 8.250 8.171 0.079 RESID 89 (Q): N 121.750 121.750 120.694 1.056 RESID 89 (Q): C 175.000 175.000 174.940 0.060 RESID 89 (Q): CA 55.210 55.210 55.212 -0.002 RESID 89 (Q): CB 30.570 30.570 29.805 0.765 RESID 89 (Q): H 8.000 8.000 8.001 -0.001 RESID 90 (L): N 126.660 126.660 123.538 3.122 RESID 90 (L): C 174.240 174.240 175.342 -1.102 RESID 90 (L): CA 52.720 52.720 51.989 0.731 RESID 90 (L): CB 42.350 42.350 42.026 0.324 RESID 90 (L): H 8.630 8.630 8.373 0.257 RESID 92 (P): C 173.900 173.900 176.464 -2.564 RESID 92 (P): CA 63.320 63.320 63.236 0.084 RESID 92 (P): CB 31.920 31.920 32.112 -0.192 RESID 93 (T): N 119.770 119.770 114.356 5.414 RESID 93 (T): C 171.360 171.360 173.419 -2.059 RESID 93 (T): CA 62.610 62.610 62.265 0.345 RESID 93 (T): CB 72.680 72.680 70.915 1.765 RESID 93 (T): H 8.290 8.290 8.254 0.036 RESID 94 (L): N 128.880 128.880 128.834 0.046 RESID 94 (L): C 175.130 175.130 174.290 0.840 RESID 94 (L): CA 53.520 53.520 54.457 -0.937 RESID 94 (L): CB 46.140 46.140 44.313 1.827 RESID 94 (L): H 8.680 8.680 9.011 -0.331 RESID 95 (L): N 123.630 123.630 125.493 -1.863 RESID 95 (L): C 175.540 175.540 174.752 0.788 RESID 95 (L): CA 55.190 55.190 53.918 1.272 RESID 95 (L): CB 45.300 45.300 46.184 -0.884 RESID 95 (L): H 9.580 9.580 8.349 1.231 RESID 96 (L): N 123.150 123.150 125.874 -2.724 RESID 96 (L): C 174.960 174.960 175.174 -0.214 RESID 96 (L): CA 54.420 54.420 54.998 -0.578 RESID 96 (L): CB 44.560 44.560 43.103 1.457 RESID 96 (L): H 8.770 8.770 8.171 0.599 RESID 97 (Q): N 121.290 121.290 120.689 0.601 RESID 97 (Q): C 174.380 174.380 173.782 0.598 RESID 97 (Q): CA 54.740 54.740 53.688 1.052 RESID 97 (Q): CB 36.600 36.600 32.736 3.864 RESID 97 (Q): H 9.480 9.480 8.415 1.065 RESID 98 (Y): N 122.250 122.250 121.660 0.590 RESID 98 (Y): C 173.460 173.460 174.223 -0.763 RESID 98 (Y): CA 55.160 55.160 56.599 -1.439 RESID 98 (Y): CB 42.420 42.420 43.281 -0.861 RESID 98 (Y): H 9.010 9.010 8.957 0.053 RESID 99 (Y): N 126.860 126.860 122.850 4.010 RESID 99 (Y): C 175.380 175.380 175.442 -0.062 RESID 99 (Y): CA 54.220 54.220 56.136 -1.915 RESID 99 (Y): CB 38.890 38.890 38.229 0.661 RESID 99 (Y): H 8.300 8.300 8.222 0.078 RESID 100 (P): C 178.330 178.330 177.008 1.322 RESID 100 (P): CA 64.750 64.750 65.451 -0.701 RESID 100 (P): CB 32.130 32.130 32.082 0.048 RESID 101 (M): N 114.520 114.520 115.832 -1.312 RESID 101 (M): C 178.240 178.240 175.276 2.964 RESID 101 (M): CA 53.500 53.500 54.459 -0.959 RESID 101 (M): CB 30.160 30.160 32.985 -2.825 RESID 101 (M): H 9.390 9.390 8.342 1.048 RESID 102 (G): N 117.500 117.500 108.520 8.980 RESID 102 (G): C 175.690 175.690 174.970 0.720 RESID 102 (G): CA 46.760 46.760 45.750 1.010 RESID 102 (G): H 8.640 8.640 7.545 1.095 RESID 103 (G): N 111.030 111.030 112.414 -1.384 RESID 103 (G): C 174.070 174.070 174.004 0.066 RESID 103 (G): CA 46.140 46.140 44.707 1.433 RESID 103 (G): H 9.390 9.390 8.531 0.859 RESID 104 (T): N 109.290 109.290 111.034 -1.744 RESID 104 (T): C 174.290 174.290 174.199 0.091 RESID 104 (T): CA 60.900 60.900 60.350 0.550 RESID 104 (T): CB 72.070 72.070 70.576 1.494 RESID 104 (T): H 7.290 7.290 7.922 -0.632 RESID 105 (N): C 175.050 175.050 174.762 0.288 RESID 105 (N): CA 52.880 52.880 52.921 -0.041 RESID 105 (N): CB 38.260 38.260 38.673 -0.413 RESID 106 (S): N 113.000 113.000 117.658 -4.658 RESID 106 (S): C 176.000 176.000 175.040 0.960 RESID 106 (S): CA 58.700 58.700 58.415 0.285 RESID 106 (S): CB 64.540 64.540 64.422 0.118 RESID 106 (S): H 7.450 7.450 7.586 -0.136 RESID 107 (A): N 132.220 132.220 127.273 4.947 RESID 107 (A): C 176.610 176.610 177.647 -1.037 RESID 107 (A): CA 54.380 54.380 53.213 1.167 RESID 107 (A): CB 18.690 18.690 18.658 0.032 RESID 107 (A): H 8.870 8.870 8.484 0.386 RESID 108 (F): N 116.050 116.050 116.508 -0.458 RESID 108 (F): C 174.270 174.270 176.030 -1.760 RESID 108 (F): CA 56.140 56.140 56.908 -0.768 RESID 108 (F): CB 40.520 40.520 40.028 0.492 RESID 108 (F): H 7.550 7.550 7.712 -0.162 RESID 109 (Q): N 128.260 128.260 122.206 6.054 RESID 109 (Q): C 172.300 172.300 174.178 -1.878 RESID 109 (Q): CA 52.310 52.310 52.800 -0.490 RESID 109 (Q): CB 29.050 29.050 30.247 -1.197 RESID 109 (Q): H 9.060 9.060 8.944 0.116 RESID 110 (P): C 175.020 175.020 176.129 -1.109 RESID 110 (P): CA 61.550 61.550 62.389 -0.839 RESID 110 (P): CB 33.280 33.280 32.300 0.980 RESID 111 (Y): N 115.730 115.730 120.773 -5.043 RESID 111 (Y): C 173.850 173.850 173.692 0.158 RESID 111 (Y): CA 56.470 56.470 55.507 0.963 RESID 111 (Y): CB 38.650 38.650 40.015 -1.365 RESID 111 (Y): H 8.500 8.500 8.370 0.130 RESID 112 (G): N 103.570 103.570 108.453 -4.883 RESID 112 (G): C 172.020 172.020 172.733 -0.713 RESID 112 (G): CA 43.950 43.950 43.421 0.529 RESID 112 (G): H 8.110 8.110 8.853 -0.743 RESID 113 (G): N 108.510 108.510 108.485 0.025 RESID 113 (G): C 171.540 171.540 172.144 -0.604 RESID 113 (G): CA 46.120 46.120 45.986 0.134 RESID 113 (G): H 9.080 9.080 8.050 1.030 RESID 114 (L): N 120.270 120.270 119.469 0.801 RESID 114 (L): C 175.810 175.810 175.666 0.144 RESID 114 (L): CA 53.920 53.920 54.529 -0.609 RESID 114 (L): CB 47.940 47.940 47.303 0.637 RESID 114 (L): H 8.620 8.620 8.042 0.578 RESID 115 (G): N 110.620 110.620 107.975 2.645 RESID 115 (G): C 171.560 171.560 172.784 -1.224 RESID 115 (G): CA 46.940 46.940 43.461 3.479 RESID 115 (G): H 9.000 9.000 8.088 0.912 RESID 116 (V): N 113.600 113.600 114.105 -0.505 RESID 116 (V): C 174.120 174.120 173.945 0.175 RESID 116 (V): CA 58.970 58.970 60.839 -1.869 RESID 116 (V): CB 36.600 36.600 33.882 2.718 RESID 116 (V): H 8.680 8.680 7.807 0.873 RESID 117 (N): N 120.020 120.020 122.577 -2.557 RESID 117 (N): CA 52.190 52.190 51.992 0.198 RESID 117 (N): CB 42.450 42.450 39.464 2.986 RESID 117 (N): H 8.840 8.840 8.592 0.248 RESID 119 (T): C 174.350 174.350 173.449 0.901 RESID 119 (T): CA 63.140 63.140 61.473 1.667 RESID 119 (T): CB 70.170 70.170 69.071 1.099 RESID 120 (T): N 114.120 114.120 115.575 -1.455 RESID 120 (T): C 174.220 174.220 174.388 -0.168 RESID 120 (T): CA 61.900 61.900 61.150 0.750 RESID 120 (T): CB 70.140 70.140 69.982 0.158 RESID 120 (T): H 7.570 7.570 7.834 -0.264 RESID 121 (F): N 121.230 121.230 123.230 -2.000 RESID 121 (F): C 174.910 174.910 175.145 -0.235 RESID 121 (F): CA 58.720 58.720 57.228 1.492 RESID 121 (F): CB 40.470 40.470 40.073 0.397 RESID 121 (F): H 7.830 7.830 8.091 -0.261 RESID 122 (F): C 175.070 175.070 175.007 0.063 RESID 122 (F): CA 57.890 57.890 58.415 -0.525 RESID 122 (F): CB 39.870 39.870 39.898 -0.028 RESID 123 (D): N 122.170 122.170 120.344 1.826 RESID 123 (D): C 176.150 176.150 176.134 0.016 RESID 123 (D): CA 54.530 54.530 53.792 0.738 RESID 123 (D): CB 41.830 41.830 41.478 0.352 RESID 123 (D): H 7.950 7.950 8.440 -0.490 RESID 124 (E): N 122.690 122.690 122.544 0.146 RESID 124 (E): C 176.630 176.630 177.440 -0.810 RESID 124 (E): CA 57.620 57.620 58.074 -0.454 RESID 124 (E): CB 30.450 30.450 30.052 0.398 RESID 124 (E): H 8.340 8.340 8.928 -0.588 RESID 125 (D): N 121.280 121.280 122.383 -1.103 RESID 125 (D): C 176.940 176.940 177.936 -0.996 RESID 125 (D): CA 55.180 55.180 57.156 -1.976 RESID 125 (D): CB 41.220 41.220 40.187 1.033 RESID 125 (D): H 8.310 8.310 8.605 -0.295 RESID 126 (L): N 122.830 122.830 118.342 4.488 RESID 126 (L): C 178.020 178.020 178.139 -0.119 RESID 126 (L): CA 56.450 56.450 56.976 -0.526 RESID 126 (L): CB 42.150 42.150 41.578 0.572 RESID 126 (L): H 8.010 8.010 8.051 -0.041 RESID 127 (A): N 122.660 122.660 119.733 2.927 RESID 127 (A): C 178.600 178.600 177.808 0.792 RESID 127 (A): CA 53.780 53.780 52.570 1.210 RESID 127 (A): CB 19.000 19.000 19.430 -0.430 RESID 127 (A): H 8.100 8.100 7.751 0.349 RESID 128 (S): N 113.740 113.740 113.351 0.389 RESID 128 (S): C 175.010 175.010 173.810 1.200 RESID 128 (S): CA 59.580 59.580 56.893 2.687 RESID 128 (S): CB 63.800 63.800 63.906 -0.106 RESID 128 (S): H 7.920 7.920 7.754 0.166 RESID 129 (N): N 120.300 120.300 120.798 -0.498 RESID 129 (N): C 175.590 175.590 174.233 1.357 RESID 129 (N): CA 54.180 54.180 52.787 1.393 RESID 129 (N): CB 38.900 38.900 38.181 0.719 RESID 129 (N): H 8.120 8.120 8.661 -0.541 RESID 130 (R): N 120.630 120.630 121.733 -1.103 RESID 130 (R): C 176.720 176.720 174.825 1.895 RESID 130 (R): CA 57.240 57.240 54.902 2.338 RESID 130 (R): CB 30.500 30.500 31.761 -1.261 RESID 130 (R): H 8.050 8.050 8.211 -0.161 RESID 131 (K): N 121.150 121.150 121.926 -0.776 RESID 131 (K): C 176.750 176.750 175.726 1.024 RESID 131 (K): CA 57.050 57.050 55.833 1.217 RESID 131 (K): CB 32.870 32.870 32.565 0.305 RESID 131 (K): H 8.020 8.020 8.435 -0.415 RESID 132 (A): N 124.110 124.110 122.195 1.915 RESID 132 (A): C 177.680 177.680 176.733 0.947 RESID 132 (A): CA 53.070 53.070 52.643 0.427 RESID 132 (A): CB 19.250 19.250 18.396 0.854 RESID 132 (A): H 8.010 8.010 7.930 0.080 RESID 133 (Q): N 118.830 118.830 119.159 -0.329 RESID 133 (Q): C 176.380 176.380 175.691 0.689 RESID 133 (Q): CA 56.400 56.400 55.747 0.653 RESID 133 (Q): CB 29.670 29.670 29.388 0.282 RESID 133 (Q): H 8.070 8.070 8.573 -0.503 RESID 134 (G): N 109.400 109.400 108.147 1.253 RESID 134 (G): C 174.060 174.060 174.941 -0.881 RESID 134 (G): CA 45.690 45.690 45.006 0.684 RESID 134 (G): H 8.150 8.150 8.084 0.066 RESID 135 (F): N 120.480 120.480 121.235 -0.755 RESID 135 (F): C 176.000 176.000 176.285 -0.285 RESID 135 (F): CA 58.370 58.370 59.134 -0.764 RESID 135 (F): CB 39.710 39.710 39.014 0.696 RESID 135 (F): H 8.060 8.060 8.057 0.003 RESID 136 (S): N 116.740 116.740 114.465 2.275 RESID 136 (S): C 174.620 174.620 173.116 1.504 RESID 136 (S): CA 58.870 58.870 58.128 0.742 RESID 136 (S): CB 64.200 64.200 62.642 1.558 RESID 136 (S): H 8.160 8.160 8.258 -0.098 RESID 137 (S): N 117.650 117.650 117.187 0.463 RESID 137 (S): C 174.410 174.410 172.819 1.591 RESID 137 (S): CA 58.880 58.880 58.776 0.104 RESID 137 (S): CB 64.140 64.140 64.907 -0.767 RESID 137 (S): H 8.140 8.140 7.478 0.662 RESID 138 (M): N 121.980 121.980 122.607 -0.627 RESID 138 (M): C 175.680 175.680 175.348 0.332 RESID 138 (M): CA 56.180 56.180 55.322 0.858 RESID 138 (M): CB 33.240 33.240 34.567 -1.327 RESID 138 (M): H 8.110 8.110 8.215 -0.105 RESID 139 (K): N 122.110 122.110 120.630 1.480 RESID 139 (K): C 176.220 176.220 174.958 1.262 RESID 139 (K): CA 56.370 56.370 55.384 0.986 RESID 139 (K): CB 33.220 33.220 34.808 -1.588 RESID 139 (K): H 8.140 8.140 8.561 -0.421 RESID 140 (L): N 123.860 123.860 122.566 1.294 RESID 140 (L): C 177.100 177.100 176.141 0.959 RESID 140 (L): CA 55.710 55.710 55.432 0.278 RESID 140 (L): CB 42.460 42.460 43.204 -0.744 RESID 140 (L): H 8.140 8.140 8.517 -0.377 RESID 141 (Q): N 120.350 120.350 120.381 -0.031 RESID 141 (Q): C 175.170 175.170 174.759 0.411 RESID 141 (Q): CA 56.200 56.200 55.488 0.712 RESID 141 (Q): CB 29.950 29.950 30.528 -0.578 RESID 141 (Q): H 8.210 8.210 8.459 -0.249 RESID 142 (D): N 120.950 120.950 119.154 1.796 RESID 142 (D): C 175.840 175.840 175.342 0.498 RESID 142 (D): CA 54.700 54.700 53.934 0.766 RESID 142 (D): CB 41.760 41.760 41.587 0.173 RESID 142 (D): H 8.120 8.120 8.764 -0.644 RESID 143 (S): N 114.880 114.880 115.353 -0.473 RESID 143 (S): C 173.290 173.290 173.421 -0.131 RESID 143 (S): CA 58.450 58.450 59.116 -0.666 RESID 143 (S): CB 64.760 64.760 62.160 2.600 RESID 143 (S): H 7.960 7.960 8.373 -0.413 RESID 144 (W): N 123.110 123.110 127.334 -4.224 RESID 144 (W): C 175.880 175.880 174.980 0.900 RESID 144 (W): CA 56.420 56.420 57.314 -0.894 RESID 144 (W): CB 31.160 31.160 30.281 0.879 RESID 144 (W): H 8.080 8.080 8.444 -0.364 RESID 145 (G): N 110.410 110.410 109.894 0.516 RESID 145 (G): C 172.870 172.870 173.641 -0.771 RESID 145 (G): CA 45.130 45.130 44.995 0.135 RESID 145 (G): H 8.660 8.660 8.045 0.615 RESID 148 (G): C 171.800 171.800 173.580 -1.780 RESID 148 (G): CA 44.140 44.140 45.287 -1.147 RESID 149 (E): N 123.070 123.070 120.577 2.493 RESID 149 (E): C 174.210 174.210 174.300 -0.090 RESID 149 (E): CA 55.120 55.120 56.460 -1.340 RESID 149 (E): CB 37.410 37.410 33.288 4.122 RESID 149 (E): H 8.550 8.550 8.153 0.397 RESID 150 (L): N 126.130 126.130 124.302 1.828 RESID 150 (L): C 174.410 174.410 175.368 -0.958 RESID 150 (L): CA 54.260 54.260 53.713 0.547 RESID 150 (L): CB 47.510 47.510 44.412 3.098 RESID 150 (L): H 8.550 8.550 8.679 -0.129 RESID 151 (G): N 109.500 109.500 108.436 1.064 RESID 151 (G): C 170.610 170.610 171.519 -0.909 RESID 151 (G): CA 45.980 45.980 42.759 3.221 RESID 151 (G): H 8.090 8.090 8.097 -0.007 RESID 152 (F): N 110.960 110.960 119.754 -8.794 RESID 152 (F): C 171.510 171.510 174.672 -3.162 RESID 152 (F): CA 58.170 58.170 55.778 2.392 RESID 152 (F): CB 41.690 41.690 40.344 1.346 RESID 152 (F): H 8.380 8.380 7.567 0.813 RESID 153 (D): N 118.880 118.880 125.819 -6.939 RESID 153 (D): C 176.520 176.520 174.897 1.623 RESID 153 (D): CA 52.940 52.940 53.371 -0.431 RESID 153 (D): CB 44.540 44.540 42.346 2.194 RESID 153 (D): H 7.970 7.970 8.590 -0.620 RESID 154 (Y): N 123.630 123.630 128.590 -4.960 RESID 154 (Y): C 175.610 175.610 173.670 1.940 RESID 154 (Y): CA 57.310 57.310 57.152 0.158 RESID 154 (Y): CB 42.040 42.040 41.142 0.898 RESID 154 (Y): H 9.730 9.730 9.230 0.500 RESID 155 (M): N 126.190 126.190 126.303 -0.113 RESID 155 (M): C 174.970 174.970 175.029 -0.059 RESID 155 (M): CA 54.720 54.720 55.739 -1.019 RESID 155 (M): CB 28.300 28.300 33.747 -5.447 RESID 155 (M): H 8.600 8.600 8.761 -0.161 RESID 156 (L): N 125.290 125.290 124.536 0.754 RESID 156 (L): C 177.680 177.680 177.514 0.166 RESID 156 (L): CA 56.040 56.040 55.223 0.817 RESID 156 (L): CB 43.040 43.040 42.997 0.043 RESID 156 (L): H 9.190 9.190 8.555 0.635 RESID 157 (N): N 114.690 114.690 116.253 -1.563 RESID 157 (N): C 173.640 173.640 176.073 -2.433 RESID 157 (N): CA 52.650 52.650 54.740 -2.090 RESID 157 (N): CB 37.270 37.270 37.645 -0.375 RESID 157 (N): H 8.060 8.060 7.967 0.093 RESID 158 (E): N 114.530 114.530 118.852 -4.322 RESID 158 (E): C 176.090 176.090 177.607 -1.517 RESID 158 (E): CA 60.010 60.010 58.276 1.734 RESID 158 (E): CB 29.730 29.730 30.172 -0.442 RESID 158 (E): H 8.560 8.560 8.724 -0.164 RESID 159 (H): N 110.480 110.480 115.632 -5.152 RESID 159 (H): C 173.130 173.130 173.770 -0.640 RESID 159 (H): CA 56.770 56.770 57.411 -0.641 RESID 159 (H): CB 32.630 32.630 31.755 0.875 RESID 159 (H): H 8.190 8.190 8.311 -0.121 RESID 160 (A): N 122.890 122.890 120.841 2.049 RESID 160 (A): C 176.200 176.200 175.160 1.040 RESID 160 (A): CA 51.730 51.730 52.081 -0.351 RESID 160 (A): CB 21.560 21.560 20.746 0.814 RESID 160 (A): H 8.400 8.400 7.658 0.742 RESID 161 (L): N 116.540 116.540 118.128 -1.588 RESID 161 (L): C 174.930 174.930 175.513 -0.583 RESID 161 (L): CA 54.280 54.280 53.988 0.292 RESID 161 (L): CB 45.640 45.640 44.488 1.152 RESID 161 (L): H 8.590 8.590 8.166 0.424 RESID 162 (F): N 121.780 121.780 122.787 -1.007 RESID 162 (F): C 171.960 171.960 174.617 -2.657 RESID 162 (F): CA 56.420 56.420 57.662 -1.242 RESID 162 (F): CB 43.340 43.340 42.362 0.978 RESID 162 (F): H 9.180 9.180 9.513 -0.333 RESID 163 (N): N 127.850 127.850 122.346 5.504 RESID 163 (N): C 171.320 171.320 173.729 -2.409 RESID 163 (N): CA 52.340 52.340 52.749 -0.409 RESID 163 (N): CB 46.410 46.410 43.029 3.381 RESID 163 (N): H 7.700 7.700 9.076 -1.376 RESID 164 (M): N 119.950 119.950 120.463 -0.513 RESID 164 (M): C 172.830 172.830 174.730 -1.900 RESID 164 (M): CA 55.180 55.180 54.271 0.909 RESID 164 (M): CB 37.770 37.770 38.268 -0.498 RESID 164 (M): H 7.070 7.070 8.547 -1.477 RESID 165 (A): N 120.600 120.600 122.157 -1.557 RESID 165 (A): C 174.240 174.240 174.541 -0.301 RESID 165 (A): CA 51.630 51.630 51.242 0.388 RESID 165 (A): CB 22.330 22.330 22.526 -0.195 RESID 165 (A): H 8.290 8.290 8.739 -0.449 RESID 166 (V): N 117.900 117.900 121.947 -4.047 RESID 166 (V): C 172.950 172.950 173.785 -0.835 RESID 166 (V): CA 59.710 59.710 61.945 -2.235 RESID 166 (V): CB 35.290 35.290 36.300 -1.010 RESID 166 (V): H 8.720 8.720 8.747 -0.027 RESID 171 (I): C 175.750 175.750 175.016 0.734 RESID 171 (I): CA 61.720 61.720 60.847 0.873 RESID 171 (I): CB 39.300 39.300 40.285 -0.985 RESID 172 (D): N 124.070 124.070 124.865 -0.795 RESID 172 (D): C 176.590 176.590 176.342 0.248 RESID 172 (D): CA 54.460 54.460 53.961 0.499 RESID 172 (D): CB 41.410 41.410 42.017 -0.608 RESID 172 (D): H 8.460 8.460 8.529 -0.069 RESID 173 (T): N 115.570 115.570 113.120 2.450 RESID 173 (T): C 175.030 175.030 176.157 -1.127 RESID 173 (T): CA 62.680 62.680 63.198 -0.518 RESID 173 (T): CB 69.840 69.840 69.021 0.819 RESID 173 (T): H 8.080 8.080 7.759 0.321 RESID 174 (K): N 122.680 122.680 121.395 1.285 RESID 174 (K): C 176.340 176.340 177.594 -1.254 RESID 174 (K): CA 56.820 56.820 56.689 0.131 RESID 174 (K): CB 32.790 32.790 32.559 0.230 RESID 174 (K): H 8.180 8.180 8.339 -0.159 RESID 175 (A): N 124.050 124.050 120.432 3.618 RESID 175 (A): C 177.550 177.550 177.208 0.342 RESID 175 (A): CA 52.840 52.840 53.757 -0.917 RESID 175 (A): CB 19.580 19.580 17.578 2.002 RESID 175 (A): H 8.050 8.050 8.013 0.037 RESID 176 (S): N 114.920 114.920 115.634 -0.714 RESID 176 (S): C 174.240 174.240 173.097 1.143 RESID 176 (S): CA 58.390 58.390 58.500 -0.110 RESID 176 (S): CB 64.370 64.370 63.189 1.181 RESID 176 (S): H 8.070 8.070 8.389 -0.319 RESID 177 (I): N 121.650 121.650 123.741 -2.091 RESID 177 (I): C 174.990 174.990 175.579 -0.589 RESID 177 (I): CA 61.570 61.570 60.582 0.988 RESID 177 (I): CB 39.100 39.100 38.877 0.223 RESID 177 (I): H 7.960 7.960 8.140 -0.180 RESID 178 (N): N 127.040 127.040 126.001 1.039 RESID 178 (N): C 179.160 179.160 174.659 4.501 RESID 178 (N): CA 55.100 55.100 52.956 2.144 RESID 178 (N): CB 41.300 41.300 39.157 2.143 RESID 178 (N): H 7.850 7.850 8.519 -0.669 RESID 180 (P): C 177.520 177.520 176.082 1.438 RESID 180 (P): CA 63.980 63.980 63.355 0.625 RESID 180 (P): CB 32.190 32.190 32.000 0.190 RESID 181 (S): N 115.600 115.600 113.908 1.692 RESID 181 (S): C 174.710 174.710 173.209 1.501 RESID 181 (S): CA 58.900 58.900 58.383 0.518 RESID 181 (S): CB 64.070 64.070 62.932 1.138 RESID 181 (S): H 8.260 8.260 8.375 -0.115 RESID 182 (A): N 125.880 125.880 125.812 0.068 RESID 182 (A): C 177.560 177.560 177.374 0.186 RESID 182 (A): CA 53.090 53.090 51.388 1.702 RESID 182 (A): CB 19.310 19.310 19.418 -0.107 RESID 182 (A): H 8.130 8.130 8.136 -0.006 RESID 183 (L): N 119.980 119.980 122.965 -2.985 RESID 183 (L): C 177.850 177.850 176.832 1.018 RESID 183 (L): CA 55.650 55.650 55.331 0.319 RESID 183 (L): CB 42.530 42.530 42.420 0.110 RESID 183 (L): H 7.940 7.940 8.485 -0.545 RESID 184 (G): N 109.250 109.250 109.198 0.052 RESID 184 (G): C 174.250 174.250 173.357 0.893 RESID 184 (G): CA 45.830 45.830 44.956 0.874 RESID 184 (G): H 8.150 8.150 8.485 -0.335 RESID 185 (V): N 118.830 118.830 123.248 -4.418 RESID 185 (V): C 175.890 175.890 175.604 0.286 RESID 185 (V): CA 62.740 62.740 61.299 1.441 RESID 185 (V): CB 32.770 32.770 33.293 -0.523 RESID 185 (V): H 7.760 7.760 8.173 -0.413 RESID 186 (N): N 121.850 121.850 120.361 1.489 RESID 186 (N): C 174.970 174.970 174.324 0.646 RESID 186 (N): CA 53.590 53.590 53.944 -0.354 RESID 186 (N): CB 39.160 39.160 38.821 0.339 RESID 186 (N): H 8.380 8.380 8.576 -0.196 RESID 187 (K): N 122.120 122.120 122.536 -0.416 RESID 187 (K): C 176.490 176.490 177.180 -0.690 RESID 187 (K): CA 56.750 56.750 55.511 1.239 RESID 187 (K): CB 33.250 33.250 33.455 -0.205 RESID 187 (K): H 8.140 8.140 8.151 -0.011 RESID 188 (T): N 115.250 115.250 115.407 -0.157 RESID 188 (T): C 174.250 174.250 174.177 0.073 RESID 188 (T): CA 62.360 62.360 64.382 -2.022 RESID 188 (T): CB 70.280 70.280 69.113 1.167 RESID 188 (T): H 8.100 8.100 8.275 -0.175 RESID 189 (K): N 123.780 123.780 119.723 4.057 RESID 189 (K): C 176.090 176.090 174.950 1.140 RESID 189 (K): CA 56.590 56.590 57.451 -0.861 RESID 189 (K): CB 33.350 33.350 31.553 1.797 RESID 189 (K): H 8.110 8.110 8.466 -0.356 RESID 190 (V): N 120.920 120.920 111.996 8.924 RESID 190 (V): C 175.590 175.590 174.187 1.403 RESID 190 (V): CA 62.400 62.400 60.338 2.062 RESID 190 (V): CB 32.990 32.990 34.866 -1.876 RESID 190 (V): H 8.040 8.040 7.414 0.626 RESID 191 (D): N 123.790 123.790 120.729 3.061 RESID 191 (D): C 175.750 175.750 175.291 0.459 RESID 191 (D): CA 54.650 54.650 55.410 -0.759 RESID 191 (D): CB 41.450 41.450 40.036 1.414 RESID 191 (D): H 8.240 8.240 8.560 -0.320 RESID 192 (V): N 118.850 118.850 116.746 2.104 RESID 192 (V): C 175.380 175.380 175.026 0.354 RESID 192 (V): CA 62.110 62.110 63.293 -1.183 RESID 192 (V): CB 33.290 33.290 30.702 2.588 RESID 192 (V): H 7.860 7.860 8.497 -0.637 RESID 193 (D): N 124.190 124.190 125.517 -1.327 RESID 193 (D): C 175.630 175.630 175.860 -0.230 RESID 193 (D): CA 54.540 54.540 54.729 -0.189 RESID 193 (D): CB 41.410 41.410 43.754 -2.344 RESID 193 (D): H 8.310 8.310 8.615 -0.305 RESID 194 (V): N 119.580 119.580 118.610 0.970 RESID 194 (V): C 174.950 174.950 174.632 0.318 RESID 194 (V): CA 61.770 61.770 62.417 -0.647 RESID 194 (V): CB 33.680 33.680 32.988 0.692 RESID 194 (V): H 7.890 7.890 7.727 0.163 RESID 195 (D): N 125.660 125.660 126.119 -0.459 RESID 195 (D): C 174.290 174.290 174.457 -0.167 RESID 195 (D): CA 51.940 51.940 52.392 -0.452 RESID 195 (D): CB 40.950 40.950 41.495 -0.545 RESID 195 (D): H 8.410 8.410 8.386 0.024 RESID 198 (V): C 173.940 173.940 173.744 0.196 RESID 198 (V): CA 61.270 61.270 61.844 -0.574 RESID 198 (V): CB 35.910 35.910 34.021 1.889 RESID 199 (Y): N 123.780 123.780 120.737 3.043 RESID 199 (Y): C 174.150 174.150 173.258 0.892 RESID 199 (Y): CA 56.220 56.220 55.327 0.893 RESID 199 (Y): CB 41.660 41.660 39.865 1.795 RESID 199 (Y): H 8.540 8.540 7.398 1.142 RESID 200 (M): N 123.920 123.920 120.499 3.421 RESID 200 (M): C 173.810 173.810 174.982 -1.172 RESID 200 (M): CA 54.710 54.710 54.598 0.112 RESID 200 (M): CB 37.110 37.110 35.810 1.300 RESID 200 (M): H 9.130 9.130 8.210 0.920 RESID 201 (I): N 123.670 123.670 118.117 5.553 RESID 201 (I): C 174.030 174.030 174.549 -0.519 RESID 201 (I): CA 59.820 59.820 59.064 0.756 RESID 201 (I): CB 41.720 41.720 41.707 0.013 RESID 201 (I): H 8.030 8.030 8.328 -0.298 RESID 202 (G): N 112.910 112.910 111.137 1.773 RESID 202 (G): C 170.280 170.280 171.851 -1.571 RESID 202 (G): CA 46.800 46.800 45.807 0.993 RESID 202 (G): H 8.580 8.580 8.555 0.025 RESID 203 (F): N 116.240 116.240 116.029 0.211 RESID 203 (F): C 173.940 173.940 173.778 0.162 RESID 203 (F): CA 55.890 55.890 54.449 1.441 RESID 203 (F): CB 45.060 45.060 41.603 3.457 RESID 203 (F): H 8.620 8.620 8.017 0.603 RESID 204 (G): N 105.610 105.610 105.677 -0.067 RESID 204 (G): C 171.190 171.190 171.666 -0.476 RESID 204 (G): CA 46.720 46.720 45.436 1.284 RESID 204 (G): H 8.960 8.960 8.805 0.155 RESID 205 (Y): N 121.160 121.160 118.363 2.797 RESID 205 (Y): C 173.030 173.030 173.248 -0.218 RESID 205 (Y): CA 57.190 57.190 57.282 -0.093 RESID 205 (Y): CB 44.400 44.400 43.472 0.928 RESID 205 (Y): H 9.380 9.380 9.028 0.352 RESID 206 (K): N 126.970 126.970 123.488 3.482 RESID 206 (K): C 174.210 174.210 175.059 -0.849 RESID 206 (K): CA 54.770 54.770 54.497 0.273 RESID 206 (K): CB 34.440 34.440 35.175 -0.735 RESID 206 (K): H 8.380 8.380 7.654 0.726 RESID 207 (F): N 126.330 126.330 126.814 -0.484 RESID 207 (F): C 175.020 175.020 175.236 -0.216 RESID 207 (F): CA 58.170 58.170 59.170 -1.000 RESID 207 (F): CB 40.920 40.920 40.059 0.861 RESID 207 (F): H 9.290 9.290 8.236 1.054 RESID 208 (L): N 122.740 122.740 127.152 -4.412 RESID 208 (L): C 176.510 176.510 176.382 0.128 RESID 208 (L): CA 54.910 54.910 55.260 -0.349 RESID 208 (L): CB 43.830 43.830 42.532 1.298 RESID 208 (L): H 8.310 8.310 7.864 0.446 N HA C CA CB H RESID 3 (K): -2.619 ----- -1.555 0.146 0.205 0.608 RESID 4 (A): -5.276 ----- 0.418 0.627 0.170 0.156 RESID 5 (G): -0.270 ----- 0.089 0.370 ----- 0.406 RESID 6 (D): 0.833 ----- -0.651 0.880 -0.399 0.152 RESID 7 (F): -1.216 ----- -0.480 -2.057 0.465 -0.592 RESID 8 (I): 3.753 ----- -0.533 0.999 0.494 0.947 RESID 9 (I): 5.830 ----- -0.581 0.278 -0.368 -0.646 RESID 10 (R): 1.394 ----- 0.741 -1.315 -3.430 1.013 RESID 11 (G): -1.947 ----- 0.564 -0.959 ----- 0.376 RESID 12 (G): -0.256 ----- -0.182 2.589 ----- -0.166 RESID 13 (F): 2.056 ----- 0.077 0.345 -3.115 -0.245 RESID 14 (A): 5.030 ----- -0.555 -1.058 0.077 0.692 RESID 15 (T): -0.314 ----- ----- -0.604 1.930 1.050 RESID 18 (P): ----- ----- 0.804 0.583 -0.807 ----- RESID 19 (D): 2.213 ----- -1.642 -0.589 -0.217 -0.358 RESID 20 (D): 0.733 ----- -0.852 -1.691 0.370 -0.237 RESID 21 (S): 3.093 ----- 0.754 -0.157 0.663 -0.134 RESID 22 (S): 2.791 ----- 1.895 1.642 -1.762 0.642 RESID 23 (S): 4.122 ----- 1.847 1.437 -0.762 -0.048 RESID 24 (D): 3.628 ----- 1.076 1.299 -0.484 0.004 RESID 25 (I): 4.581 ----- 0.345 0.323 -0.340 -0.199 RESID 26 (K): 2.855 ----- 1.709 0.341 -0.501 0.336 RESID 27 (L): -1.865 ----- 1.213 0.727 -0.244 -0.348 RESID 28 (D): -5.649 ----- 1.429 0.094 -0.352 -0.557 RESID 29 (G): 0.825 ----- 0.528 0.619 ----- -0.024 RESID 30 (A): 2.273 ----- 0.418 -0.650 -0.218 -0.545 RESID 31 (K): 0.600 ----- 1.633 1.179 -0.617 0.018 RESID 32 (Q): 1.553 ----- 0.984 0.746 -1.303 -0.348 RESID 33 (R): 3.805 ----- -0.163 0.242 0.330 -0.169 RESID 34 (G): -0.929 ----- -0.132 1.119 ----- -0.114 RESID 35 (T): 2.144 ----- 0.573 -0.180 0.836 -0.093 RESID 36 (K): -0.019 ----- 0.650 0.501 1.552 -0.329 RESID 37 (A): -1.589 ----- 0.534 0.227 -0.965 0.037 RESID 38 (T): 1.205 ----- 1.044 -0.030 -0.462 0.082 RESID 39 (V): -2.815 ----- 1.276 0.211 0.441 -0.218 RESID 40 (D): -1.106 ----- 0.790 0.641 -0.810 -0.028 RESID 41 (S): -2.974 ----- -0.155 -0.009 0.680 -0.612 RESID 42 (D): 4.361 ----- 0.958 -0.225 1.446 -0.190 RESID 43 (T): 3.915 ----- 0.008 0.923 0.983 0.273 RESID 44 (Q): 4.280 ----- 0.011 0.517 -0.278 1.182 RESID 45 (L): 1.435 ----- 0.074 -0.674 -1.218 0.313 RESID 46 (G): 0.094 ----- -0.977 0.251 ----- 0.412 RESID 47 (L): -4.540 ----- 0.290 0.198 1.040 0.406 RESID 48 (T): -1.629 ----- -0.186 -1.243 0.623 0.164 RESID 49 (F): -1.302 ----- -1.096 -1.416 0.114 0.149 RESID 50 (T): -0.849 ----- 0.118 0.655 4.219 0.792 RESID 51 (Y): -3.542 ----- 0.355 0.754 2.105 -0.125 RESID 52 (M): 0.888 ----- -0.177 -3.447 -3.615 -0.127 RESID 53 (F): -2.062 ----- -0.075 0.402 -1.628 -0.470 RESID 54 (A): -1.136 ----- -0.594 -1.895 4.184 0.322 RESID 55 (D): -2.003 ----- -1.081 3.765 0.240 0.018 RESID 56 (K): -11.289 ----- 0.173 -1.065 -0.493 -0.250 RESID 57 (W): -5.515 ----- -1.297 -2.111 2.236 -1.336 RESID 58 (G): -2.606 ----- 1.147 -0.233 ----- 1.574 RESID 59 (V): -5.969 ----- -1.650 -0.323 1.521 0.565 RESID 60 (E): 4.363 ----- -0.454 -1.791 0.996 0.553 RESID 61 (L): 4.439 ----- -1.167 -0.026 1.501 0.172 RESID 62 (V): 5.181 ----- -0.855 0.368 0.575 0.973 RESID 63 (A): -0.872 ----- -1.444 0.057 0.108 0.337 RESID 64 (A): -4.095 ----- 0.162 0.870 -0.038 0.064 RESID 65 (T): 2.500 ----- -1.942 -0.411 3.894 0.179 RESID 66 (P): ----- ----- 0.517 0.388 0.172 ----- RESID 67 (F): 1.931 ----- 1.515 1.666 -1.095 0.352 RESID 68 (N): -4.733 ----- 0.267 0.173 0.445 0.089 RESID 69 (H): -0.352 ----- -0.416 -0.539 -1.154 -0.229 RESID 70 (Q): 3.622 ----- 0.746 1.350 -0.955 0.476 RESID 71 (V): 0.167 ----- 0.626 1.751 -0.335 -0.268 RESID 72 (D): -4.039 ----- 0.763 0.453 -0.034 -0.326 RESID 73 (V): 2.948 ----- 0.928 -0.309 -0.565 -0.565 RESID 74 (K): 2.977 ----- 0.148 0.915 -1.293 0.656 RESID 75 (G): 0.638 ----- -0.626 0.742 ----- -0.125 RESID 76 (L): 0.066 ----- -0.855 -3.843 0.638 -0.536 RESID 77 (G): 3.817 ----- -1.276 0.402 ----- 0.332 RESID 78 (P): ----- ----- 0.760 0.511 0.106 ----- RESID 79 (G): 1.538 ----- 0.207 0.751 ----- 0.383 RESID 80 (L): -0.500 ----- 2.117 1.422 -0.242 -0.029 RESID 81 (D): 0.788 ----- 1.670 1.266 -1.415 0.370 RESID 82 (G): 0.642 ----- -0.132 1.385 ----- 0.053 RESID 83 (K): 2.910 ----- -0.127 0.089 1.468 -0.236 RESID 84 (L): 2.901 ----- -1.053 -1.810 0.444 0.246 RESID 85 (A): 5.772 ----- 0.672 1.104 0.443 0.257 RESID 86 (D): 0.258 ----- 0.084 0.856 -0.525 0.369 RESID 87 (I): 1.668 ----- -0.228 -1.628 0.182 -0.705 RESID 88 (K): 6.111 ----- -0.862 -0.188 -0.990 0.079 RESID 89 (Q): 1.056 ----- 0.060 -0.002 0.765 -0.001 RESID 90 (L): 3.122 ----- -1.102 0.731 0.324 0.257 RESID 92 (P): ----- ----- -2.564 0.084 -0.192 ----- RESID 93 (T): 5.414 ----- -2.059 0.345 1.765 0.036 RESID 94 (L): 0.046 ----- 0.840 -0.937 1.827 -0.331 RESID 95 (L): -1.863 ----- 0.788 1.272 -0.884 1.231 RESID 96 (L): -2.724 ----- -0.214 -0.578 1.457 0.599 RESID 97 (Q): 0.601 ----- 0.598 1.052 3.864 1.065 RESID 98 (Y): 0.590 ----- -0.763 -1.439 -0.861 0.053 RESID 99 (Y): 4.010 ----- -0.062 -1.915 0.661 0.078 RESID 100 (P): ----- ----- 1.322 -0.701 0.048 ----- RESID 101 (M): -1.312 ----- 2.964 -0.959 -2.825 1.048 RESID 102 (G): 8.980 ----- 0.720 1.010 ----- 1.095 RESID 103 (G): -1.384 ----- 0.066 1.433 ----- 0.859 RESID 104 (T): -1.744 ----- 0.091 0.550 1.494 -0.632 RESID 105 (N): ----- ----- 0.288 -0.041 -0.413 ----- RESID 106 (S): -4.658 ----- 0.960 0.285 0.118 -0.136 RESID 107 (A): 4.947 ----- -1.037 1.167 0.032 0.386 RESID 108 (F): -0.458 ----- -1.760 -0.768 0.492 -0.162 RESID 109 (Q): 6.054 ----- -1.878 -0.490 -1.197 0.116 RESID 110 (P): ----- ----- -1.109 -0.839 0.980 ----- RESID 111 (Y): -5.043 ----- 0.158 0.963 -1.365 0.130 RESID 112 (G): -4.883 ----- -0.713 0.529 ----- -0.743 RESID 113 (G): 0.025 ----- -0.604 0.134 ----- 1.030 RESID 114 (L): 0.801 ----- 0.144 -0.609 0.637 0.578 RESID 115 (G): 2.645 ----- -1.224 3.479 ----- 0.912 RESID 116 (V): -0.505 ----- 0.175 -1.869 2.718 0.873 RESID 117 (N): -2.557 ----- ----- 0.198 2.986 0.248 RESID 119 (T): ----- ----- 0.901 1.667 1.099 ----- RESID 120 (T): -1.455 ----- -0.168 0.750 0.158 -0.264 RESID 121 (F): -2.000 ----- -0.235 1.492 0.397 -0.261 RESID 122 (F): ----- ----- 0.063 -0.525 -0.028 ----- RESID 123 (D): 1.826 ----- 0.016 0.738 0.352 -0.490 RESID 124 (E): 0.146 ----- -0.810 -0.454 0.398 -0.588 RESID 125 (D): -1.103 ----- -0.996 -1.976 1.033 -0.295 RESID 126 (L): 4.488 ----- -0.119 -0.526 0.572 -0.041 RESID 127 (A): 2.927 ----- 0.792 1.210 -0.430 0.349 RESID 128 (S): 0.389 ----- 1.200 2.687 -0.106 0.166 RESID 129 (N): -0.498 ----- 1.357 1.393 0.719 -0.541 RESID 130 (R): -1.103 ----- 1.895 2.338 -1.261 -0.161 RESID 131 (K): -0.776 ----- 1.024 1.217 0.305 -0.415 RESID 132 (A): 1.915 ----- 0.947 0.427 0.854 0.080 RESID 133 (Q): -0.329 ----- 0.689 0.653 0.282 -0.503 RESID 134 (G): 1.253 ----- -0.881 0.684 ----- 0.066 RESID 135 (F): -0.755 ----- -0.285 -0.764 0.696 0.003 RESID 136 (S): 2.275 ----- 1.504 0.742 1.558 -0.098 RESID 137 (S): 0.463 ----- 1.591 0.104 -0.767 0.662 RESID 138 (M): -0.627 ----- 0.332 0.858 -1.327 -0.105 RESID 139 (K): 1.480 ----- 1.262 0.986 -1.588 -0.421 RESID 140 (L): 1.294 ----- 0.959 0.278 -0.744 -0.377 RESID 141 (Q): -0.031 ----- 0.411 0.712 -0.578 -0.249 RESID 142 (D): 1.796 ----- 0.498 0.766 0.173 -0.644 RESID 143 (S): -0.473 ----- -0.131 -0.666 2.600 -0.413 RESID 144 (W): -4.224 ----- 0.900 -0.894 0.879 -0.364 RESID 145 (G): 0.516 ----- -0.771 0.135 ----- 0.615 RESID 148 (G): ----- ----- -1.780 -1.147 ----- ----- RESID 149 (E): 2.493 ----- -0.090 -1.340 4.122 0.397 RESID 150 (L): 1.828 ----- -0.958 0.547 3.098 -0.129 RESID 151 (G): 1.064 ----- -0.909 3.221 ----- -0.007 RESID 152 (F): -8.794 ----- -3.162 2.392 1.346 0.813 RESID 153 (D): -6.939 ----- 1.623 -0.431 2.194 -0.620 RESID 154 (Y): -4.960 ----- 1.940 0.158 0.898 0.500 RESID 155 (M): -0.113 ----- -0.059 -1.019 -5.447 -0.161 RESID 156 (L): 0.754 ----- 0.166 0.817 0.043 0.635 RESID 157 (N): -1.563 ----- -2.433 -2.090 -0.375 0.093 RESID 158 (E): -4.322 ----- -1.517 1.734 -0.442 -0.164 RESID 159 (H): -5.152 ----- -0.640 -0.641 0.875 -0.121 RESID 160 (A): 2.049 ----- 1.040 -0.351 0.814 0.742 RESID 161 (L): -1.588 ----- -0.583 0.292 1.152 0.424 RESID 162 (F): -1.007 ----- -2.657 -1.242 0.978 -0.333 RESID 163 (N): 5.504 ----- -2.409 -0.409 3.381 -1.376 RESID 164 (M): -0.513 ----- -1.900 0.909 -0.498 -1.477 RESID 165 (A): -1.557 ----- -0.301 0.388 -0.195 -0.449 RESID 166 (V): -4.047 ----- -0.835 -2.235 -1.010 -0.027 RESID 171 (I): ----- ----- 0.734 0.873 -0.985 ----- RESID 172 (D): -0.795 ----- 0.248 0.499 -0.608 -0.069 RESID 173 (T): 2.450 ----- -1.127 -0.518 0.819 0.321 RESID 174 (K): 1.285 ----- -1.254 0.131 0.230 -0.159 RESID 175 (A): 3.618 ----- 0.342 -0.917 2.002 0.037 RESID 176 (S): -0.714 ----- 1.143 -0.110 1.181 -0.319 RESID 177 (I): -2.091 ----- -0.589 0.988 0.223 -0.180 RESID 178 (N): 1.039 ----- 4.501 2.144 2.143 -0.669 RESID 180 (P): ----- ----- 1.438 0.625 0.190 ----- RESID 181 (S): 1.692 ----- 1.501 0.518 1.138 -0.115 RESID 182 (A): 0.068 ----- 0.186 1.702 -0.107 -0.006 RESID 183 (L): -2.985 ----- 1.018 0.319 0.110 -0.545 RESID 184 (G): 0.052 ----- 0.893 0.874 ----- -0.335 RESID 185 (V): -4.418 ----- 0.286 1.441 -0.523 -0.413 RESID 186 (N): 1.489 ----- 0.646 -0.354 0.339 -0.196 RESID 187 (K): -0.416 ----- -0.690 1.239 -0.205 -0.011 RESID 188 (T): -0.157 ----- 0.073 -2.022 1.167 -0.175 RESID 189 (K): 4.057 ----- 1.140 -0.861 1.797 -0.356 RESID 190 (V): 8.924 ----- 1.403 2.062 -1.876 0.626 RESID 191 (D): 3.061 ----- 0.459 -0.759 1.414 -0.320 RESID 192 (V): 2.104 ----- 0.354 -1.183 2.588 -0.637 RESID 193 (D): -1.327 ----- -0.230 -0.189 -2.344 -0.305 RESID 194 (V): 0.970 ----- 0.318 -0.647 0.692 0.163 RESID 195 (D): -0.459 ----- -0.167 -0.452 -0.545 0.024 RESID 198 (V): ----- ----- 0.196 -0.574 1.889 ----- RESID 199 (Y): 3.043 ----- 0.892 0.893 1.795 1.142 RESID 200 (M): 3.421 ----- -1.172 0.112 1.300 0.920 RESID 201 (I): 5.553 ----- -0.519 0.756 0.013 -0.298 RESID 202 (G): 1.773 ----- -1.571 0.993 ----- 0.025 RESID 203 (F): 0.211 ----- 0.162 1.441 3.457 0.603 RESID 204 (G): -0.067 ----- -0.476 1.284 ----- 0.155 RESID 205 (Y): 2.797 ----- -0.218 -0.093 0.928 0.352 RESID 206 (K): 3.482 ----- -0.849 0.273 -0.735 0.726 RESID 207 (F): -0.484 ----- -0.216 -1.000 0.861 1.054 RESID 208 (L): -4.412 ----- 0.128 -0.349 1.298 0.446 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 180 Average Difference: -0.356 +/- 3.132 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 192 Average Difference: -0.051 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 193 Average Difference: -0.179 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 170 Average Difference: -0.312 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 180 Average Difference: -0.065 +/- 0.511 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 173.896 1.414 RESID 3 (K): N 122.080 122.080 122.602 -0.522 RESID 3 (K): C 173.490 173.490 174.368 -0.878 RESID 3 (K): CA 55.050 55.050 55.736 -0.686 RESID 3 (K): CB 35.380 35.380 35.961 -0.581 RESID 3 (K): H 8.620 8.620 8.390 0.230 RESID 4 (A): N 120.860 120.860 123.008 -2.148 RESID 4 (A): C 178.190 178.190 178.182 0.008 RESID 4 (A): CA 53.480 53.480 53.002 0.478 RESID 4 (A): CB 18.140 18.140 18.256 -0.116 RESID 4 (A): H 8.580 8.580 8.295 0.285 RESID 5 (G): N 112.890 112.890 111.882 1.008 RESID 5 (G): C 173.830 173.830 173.618 0.212 RESID 5 (G): CA 44.880 44.880 44.366 0.514 RESID 5 (G): H 9.210 9.210 8.307 0.903 RESID 6 (D): N 121.590 121.590 120.311 1.279 RESID 6 (D): C 174.380 174.380 174.394 -0.014 RESID 6 (D): CA 55.790 55.790 54.901 0.889 RESID 6 (D): CB 41.760 41.760 41.642 0.118 RESID 6 (D): H 7.620 7.620 7.414 0.206 RESID 7 (F): N 120.860 120.860 119.626 1.234 RESID 7 (F): C 174.050 174.050 175.048 -0.998 RESID 7 (F): CA 56.110 56.110 57.220 -1.110 RESID 7 (F): CB 42.550 42.550 40.589 1.961 RESID 7 (F): H 8.250 8.250 8.497 -0.247 RESID 8 (I): N 127.950 127.950 122.795 5.155 RESID 8 (I): C 174.000 174.000 174.719 -0.719 RESID 8 (I): CA 61.160 61.160 60.541 0.619 RESID 8 (I): CB 42.660 42.660 41.918 0.742 RESID 8 (I): H 9.230 9.230 8.997 0.233 RESID 9 (I): N 125.380 125.380 124.776 0.604 RESID 9 (I): C 173.630 173.630 175.001 -1.371 RESID 9 (I): CA 59.600 59.600 60.873 -1.273 RESID 9 (I): CB 41.180 41.180 40.072 1.108 RESID 9 (I): H 8.580 8.580 9.031 -0.451 RESID 10 (R): N 124.950 124.950 123.992 0.958 RESID 10 (R): C 175.030 175.030 174.596 0.434 RESID 10 (R): CA 53.920 53.920 54.879 -0.959 RESID 10 (R): CB 31.880 31.880 35.038 -3.158 RESID 10 (R): H 9.230 9.230 8.210 1.020 RESID 11 (G): N 105.650 105.650 111.537 -5.887 RESID 11 (G): C 172.090 172.090 172.661 -0.571 RESID 11 (G): CA 44.460 44.460 43.895 0.565 RESID 11 (G): H 8.780 8.780 9.181 -0.401 RESID 12 (G): N 107.800 107.800 108.913 -1.113 RESID 12 (G): C 171.460 171.460 172.000 -0.540 RESID 12 (G): CA 46.630 46.630 43.572 3.058 RESID 12 (G): H 8.510 8.510 8.906 -0.396 RESID 13 (F): N 119.900 119.900 121.067 -1.167 RESID 13 (F): C 174.190 174.190 173.545 0.645 RESID 13 (F): CA 56.340 56.340 57.550 -1.210 RESID 13 (F): CB 41.090 41.090 43.381 -2.291 RESID 13 (F): H 8.610 8.610 8.072 0.538 RESID 14 (A): N 128.030 128.030 128.680 -0.650 RESID 14 (A): C 176.560 176.560 176.905 -0.345 RESID 14 (A): CA 49.940 49.940 50.485 -0.545 RESID 14 (A): CB 20.360 20.360 21.799 -1.439 RESID 14 (A): H 9.220 9.220 8.118 1.102 RESID 15 (T): N 118.620 118.620 115.080 3.540 RESID 15 (T): CA 61.440 61.440 61.331 0.108 RESID 15 (T): CB 71.370 71.370 70.206 1.164 RESID 15 (T): H 9.220 9.220 8.374 0.846 RESID 18 (P): C 176.690 176.690 176.688 0.002 RESID 18 (P): CA 63.610 63.610 64.203 -0.593 RESID 18 (P): CB 32.440 32.440 32.480 -0.040 RESID 19 (D): N 120.320 120.320 114.852 5.468 RESID 19 (D): C 175.950 175.950 175.104 0.846 RESID 19 (D): CA 54.710 54.710 54.719 -0.009 RESID 19 (D): CB 41.450 41.450 39.928 1.522 RESID 19 (D): H 8.330 8.330 8.582 -0.252 RESID 20 (D): N 121.990 121.990 117.297 4.693 RESID 20 (D): C 176.760 176.760 177.104 -0.344 RESID 20 (D): CA 54.470 54.470 55.293 -0.823 RESID 20 (D): CB 41.310 41.310 41.285 0.025 RESID 20 (D): H 8.240 8.240 8.378 -0.138 RESID 21 (S): N 117.050 117.050 115.083 1.967 RESID 21 (S): C 175.170 175.170 174.108 1.062 RESID 21 (S): CA 59.490 59.490 59.328 0.162 RESID 21 (S): CB 64.080 64.080 61.803 2.277 RESID 21 (S): H 8.360 8.360 8.242 0.118 RESID 22 (S): N 117.820 117.820 117.291 0.529 RESID 22 (S): C 174.940 174.940 173.920 1.020 RESID 22 (S): CA 59.160 59.160 58.773 0.387 RESID 22 (S): CB 64.110 64.110 63.838 0.272 RESID 22 (S): H 8.310 8.310 8.446 -0.136 RESID 23 (S): N 117.660 117.660 119.735 -2.075 RESID 23 (S): C 174.340 174.340 173.794 0.546 RESID 23 (S): CA 59.050 59.050 58.175 0.875 RESID 23 (S): CB 64.210 64.210 63.781 0.429 RESID 23 (S): H 8.120 8.120 8.228 -0.108 RESID 24 (D): N 122.590 122.590 119.787 2.803 RESID 24 (D): C 176.250 176.250 175.192 1.058 RESID 24 (D): CA 54.910 54.910 53.635 1.275 RESID 24 (D): CB 41.270 41.270 42.340 -1.069 RESID 24 (D): H 8.230 8.230 7.721 0.509 RESID 25 (I): N 120.650 120.650 120.062 0.588 RESID 25 (I): C 176.190 176.190 175.054 1.136 RESID 25 (I): CA 61.880 61.880 61.852 0.028 RESID 25 (I): CB 38.730 38.730 39.097 -0.367 RESID 25 (I): H 7.860 7.860 8.073 -0.213 RESID 26 (K): N 124.420 124.420 118.991 5.429 RESID 26 (K): C 176.640 176.640 175.541 1.099 RESID 26 (K): CA 56.520 56.520 55.577 0.943 RESID 26 (K): CB 32.890 32.890 34.330 -1.440 RESID 26 (K): H 8.140 8.140 7.479 0.661 RESID 27 (L): N 123.120 123.120 122.320 0.800 RESID 27 (L): C 177.110 177.110 176.255 0.855 RESID 27 (L): CA 55.590 55.590 55.416 0.174 RESID 27 (L): CB 42.500 42.500 42.642 -0.142 RESID 27 (L): H 8.080 8.080 8.586 -0.506 RESID 28 (D): N 120.850 120.850 117.463 3.387 RESID 28 (D): C 176.960 176.960 174.915 2.045 RESID 28 (D): CA 54.800 54.800 54.746 0.054 RESID 28 (D): CB 41.380 41.380 40.867 0.513 RESID 28 (D): H 8.180 8.180 7.970 0.210 RESID 29 (G): N 109.800 109.800 107.087 2.713 RESID 29 (G): C 174.370 174.370 174.901 -0.531 RESID 29 (G): CA 46.150 46.150 45.287 0.863 RESID 29 (G): H 8.230 8.230 8.423 -0.193 RESID 30 (A): N 123.880 123.880 123.515 0.365 RESID 30 (A): C 178.040 178.040 178.111 -0.071 RESID 30 (A): CA 53.140 53.140 52.761 0.379 RESID 30 (A): CB 19.350 19.350 18.955 0.395 RESID 30 (A): H 8.040 8.040 7.990 0.050 RESID 31 (K): N 119.800 119.800 121.026 -1.226 RESID 31 (K): C 176.770 176.770 175.473 1.297 RESID 31 (K): CA 56.870 56.870 56.212 0.657 RESID 31 (K): CB 32.980 32.980 33.088 -0.108 RESID 31 (K): H 8.060 8.060 8.025 0.035 RESID 32 (Q): N 120.930 120.930 120.040 0.890 RESID 32 (Q): C 176.000 176.000 174.576 1.424 RESID 32 (Q): CA 56.280 56.280 55.161 1.119 RESID 32 (Q): CB 29.580 29.580 28.690 0.890 RESID 32 (Q): H 8.170 8.170 8.384 -0.214 RESID 33 (R): N 122.370 122.370 122.977 -0.607 RESID 33 (R): C 176.820 176.820 175.786 1.034 RESID 33 (R): CA 56.680 56.680 56.044 0.636 RESID 33 (R): CB 31.040 31.040 31.907 -0.867 RESID 33 (R): H 8.270 8.270 8.111 0.159 RESID 34 (G): N 110.210 110.210 110.051 0.159 RESID 34 (G): C 174.280 174.280 174.520 -0.240 RESID 34 (G): CA 45.770 45.770 44.347 1.423 RESID 34 (G): H 8.360 8.360 8.312 0.048 RESID 35 (T): N 114.100 114.100 117.051 -2.951 RESID 35 (T): C 174.550 174.550 174.083 0.467 RESID 35 (T): CA 62.140 62.140 62.965 -0.825 RESID 35 (T): CB 70.330 70.330 68.433 1.897 RESID 35 (T): H 7.970 7.970 8.220 -0.250 RESID 36 (K): N 123.850 123.850 125.826 -1.976 RESID 36 (K): C 176.040 176.040 174.923 1.117 RESID 36 (K): CA 56.600 56.600 56.290 0.310 RESID 36 (K): CB 33.280 33.280 35.048 -1.768 RESID 36 (K): H 8.230 8.230 8.186 0.044 RESID 37 (A): N 125.650 125.650 125.288 0.362 RESID 37 (A): C 177.570 177.570 176.946 0.624 RESID 37 (A): CA 52.860 52.860 52.272 0.588 RESID 37 (A): CB 19.610 19.610 20.203 -0.593 RESID 37 (A): H 8.290 8.290 8.350 -0.060 RESID 38 (T): N 113.350 113.350 116.504 -3.154 RESID 38 (T): C 174.540 174.540 174.593 -0.053 RESID 38 (T): CA 62.010 62.010 61.646 0.364 RESID 38 (T): CB 70.350 70.350 69.893 0.457 RESID 38 (T): H 7.970 7.970 7.935 0.035 RESID 39 (V): N 120.790 120.790 123.612 -2.822 RESID 39 (V): C 175.620 175.620 176.135 -0.515 RESID 39 (V): CA 62.470 62.470 63.595 -1.125 RESID 39 (V): CB 32.940 32.940 32.290 0.650 RESID 39 (V): H 8.020 8.020 8.499 -0.479 RESID 40 (D): N 123.690 123.690 118.450 5.240 RESID 40 (D): C 176.190 176.190 175.684 0.506 RESID 40 (D): CA 54.780 54.780 53.727 1.053 RESID 40 (D): CB 41.590 41.590 42.434 -0.844 RESID 40 (D): H 8.310 8.310 8.164 0.146 RESID 41 (S): N 115.470 115.470 118.139 -2.669 RESID 41 (S): C 174.170 174.170 174.618 -0.448 RESID 41 (S): CA 59.000 59.000 58.926 0.074 RESID 41 (S): CB 64.420 64.420 64.091 0.329 RESID 41 (S): H 8.130 8.130 8.703 -0.573 RESID 42 (D): N 122.430 122.430 121.867 0.563 RESID 42 (D): C 175.740 175.740 174.471 1.269 RESID 42 (D): CA 54.780 54.780 53.916 0.864 RESID 42 (D): CB 41.620 41.620 42.511 -0.891 RESID 42 (D): H 8.410 8.410 8.249 0.161 RESID 43 (T): N 117.580 117.580 118.347 -0.767 RESID 43 (T): C 173.630 173.630 173.184 0.446 RESID 43 (T): CA 63.120 63.120 62.138 0.982 RESID 43 (T): CB 70.650 70.650 70.441 0.209 RESID 43 (T): H 8.010 8.010 8.417 -0.407 RESID 44 (Q): N 125.420 125.420 123.544 1.876 RESID 44 (Q): C 174.080 174.080 174.783 -0.703 RESID 44 (Q): CA 55.110 55.110 54.174 0.936 RESID 44 (Q): CB 31.570 31.570 30.402 1.168 RESID 44 (Q): H 9.260 9.260 8.111 1.149 RESID 45 (L): N 124.190 124.190 126.862 -2.672 RESID 45 (L): C 175.970 175.970 176.587 -0.617 RESID 45 (L): CA 54.690 54.690 54.580 0.110 RESID 45 (L): CB 42.270 42.270 42.726 -0.456 RESID 45 (L): H 8.550 8.550 8.169 0.381 RESID 46 (G): N 113.310 113.310 113.900 -0.590 RESID 46 (G): C 171.180 171.180 173.304 -2.124 RESID 46 (G): CA 44.400 44.400 44.628 -0.228 RESID 46 (G): H 8.810 8.810 8.411 0.399 RESID 47 (L): N 123.890 123.890 129.221 -5.331 RESID 47 (L): C 175.400 175.400 175.484 -0.084 RESID 47 (L): CA 53.750 53.750 54.446 -0.696 RESID 47 (L): CB 46.800 46.800 43.827 2.973 RESID 47 (L): H 8.590 8.590 8.967 -0.377 RESID 48 (T): N 111.210 111.210 114.024 -2.814 RESID 48 (T): C 172.520 172.520 172.771 -0.251 RESID 48 (T): CA 58.950 58.950 59.666 -0.716 RESID 48 (T): CB 72.360 72.360 71.818 0.542 RESID 48 (T): H 8.620 8.620 8.409 0.211 RESID 49 (F): N 118.810 118.810 121.198 -2.388 RESID 49 (F): C 174.700 174.700 175.170 -0.470 RESID 49 (F): CA 55.080 55.080 56.403 -1.323 RESID 49 (F): CB 42.360 42.360 42.909 -0.549 RESID 49 (F): H 8.410 8.410 8.077 0.333 RESID 50 (T): N 121.230 121.230 119.296 1.934 RESID 50 (T): C 173.250 173.250 173.896 -0.646 RESID 50 (T): CA 62.740 62.740 60.209 2.531 RESID 50 (T): CB 73.740 73.740 69.453 4.287 RESID 50 (T): H 9.330 9.330 9.234 0.096 RESID 51 (Y): N 126.010 126.010 127.149 -1.139 RESID 51 (Y): C 174.850 174.850 175.584 -0.734 RESID 51 (Y): CA 56.240 56.240 55.079 1.161 RESID 51 (Y): CB 41.630 41.630 38.137 3.493 RESID 51 (Y): H 9.150 9.150 8.705 0.445 RESID 52 (M): N 127.390 127.390 123.723 3.667 RESID 52 (M): C 174.490 174.490 174.420 0.070 RESID 52 (M): CA 52.450 52.450 56.589 -4.139 RESID 52 (M): CB 28.590 28.590 33.270 -4.680 RESID 52 (M): H 7.950 7.950 8.784 -0.834 RESID 53 (F): N 123.830 123.830 126.918 -3.088 RESID 53 (F): C 173.720 173.720 173.518 0.202 RESID 53 (F): CA 57.110 57.110 56.372 0.738 RESID 53 (F): CB 39.420 39.420 40.866 -1.446 RESID 53 (F): H 7.720 7.720 8.461 -0.741 RESID 54 (A): N 125.650 125.650 128.471 -2.821 RESID 54 (A): C 175.020 175.020 175.305 -0.285 RESID 54 (A): CA 50.740 50.740 52.919 -2.179 RESID 54 (A): CB 22.700 22.700 18.386 4.314 RESID 54 (A): H 8.360 8.360 8.040 0.320 RESID 55 (D): N 118.790 118.790 120.821 -2.031 RESID 55 (D): C 174.780 174.780 175.814 -1.034 RESID 55 (D): CA 58.590 58.590 54.752 3.837 RESID 55 (D): CB 40.430 40.430 40.295 0.135 RESID 55 (D): H 8.590 8.590 8.471 0.119 RESID 56 (K): N 106.200 106.200 117.601 -11.401 RESID 56 (K): C 174.940 174.940 174.673 0.267 RESID 56 (K): CA 55.260 55.260 56.664 -1.404 RESID 56 (K): CB 34.510 34.510 35.237 -0.727 RESID 56 (K): H 7.260 7.260 7.348 -0.088 RESID 57 (W): N 115.680 115.680 120.365 -4.685 RESID 57 (W): C 173.940 173.940 175.197 -1.257 RESID 57 (W): CA 55.410 55.410 56.989 -1.579 RESID 57 (W): CB 34.470 34.470 31.816 2.654 RESID 57 (W): H 6.570 6.570 8.157 -1.587 RESID 58 (G): N 107.610 107.610 108.572 -0.962 RESID 58 (G): C 172.730 172.730 172.526 0.204 RESID 58 (G): CA 45.050 45.050 45.039 0.011 RESID 58 (G): H 9.260 9.260 8.656 0.604 RESID 59 (V): N 118.130 118.130 124.192 -6.062 RESID 59 (V): C 173.000 173.000 174.238 -1.238 RESID 59 (V): CA 59.950 59.950 61.155 -1.205 RESID 59 (V): CB 35.170 35.170 33.996 1.174 RESID 59 (V): H 9.030 9.030 8.808 0.222 RESID 60 (E): N 127.900 127.900 126.164 1.736 RESID 60 (E): C 174.470 174.470 174.452 0.018 RESID 60 (E): CA 52.940 52.940 54.930 -1.990 RESID 60 (E): CB 35.100 35.100 33.642 1.458 RESID 60 (E): H 9.440 9.440 8.666 0.774 RESID 61 (L): N 127.410 127.410 125.806 1.604 RESID 61 (L): C 174.950 174.950 175.741 -0.791 RESID 61 (L): CA 53.390 53.390 53.973 -0.583 RESID 61 (L): CB 45.980 45.980 44.215 1.765 RESID 61 (L): H 8.740 8.740 8.478 0.262 RESID 62 (V): N 125.750 125.750 115.596 10.154 RESID 62 (V): C 173.960 173.960 174.285 -0.325 RESID 62 (V): CA 61.350 61.350 59.858 1.492 RESID 62 (V): CB 34.740 34.740 35.026 -0.286 RESID 62 (V): H 8.790 8.790 7.910 0.880 RESID 63 (A): N 127.230 127.230 125.044 2.186 RESID 63 (A): C 173.930 173.930 175.302 -1.372 RESID 63 (A): CA 51.140 51.140 52.412 -1.272 RESID 63 (A): CB 22.500 22.500 21.183 1.317 RESID 63 (A): H 8.740 8.740 7.890 0.850 RESID 64 (A): N 120.410 120.410 124.722 -4.312 RESID 64 (A): C 176.770 176.770 177.132 -0.362 RESID 64 (A): CA 51.420 51.420 50.605 0.815 RESID 64 (A): CB 22.590 22.590 21.253 1.337 RESID 64 (A): H 8.290 8.290 8.283 0.007 RESID 65 (T): N 116.130 116.130 113.576 2.554 RESID 65 (T): C 171.220 171.220 173.048 -1.828 RESID 65 (T): CA 58.860 58.860 59.838 -0.978 RESID 65 (T): CB 72.020 72.020 68.922 3.098 RESID 65 (T): H 8.760 8.760 8.153 0.607 RESID 66 (P): C 176.720 176.720 175.511 1.209 RESID 66 (P): CA 63.610 63.610 62.732 0.878 RESID 66 (P): CB 32.550 32.550 32.323 0.227 RESID 67 (F): N 120.360 120.360 117.770 2.590 RESID 67 (F): C 175.480 175.480 174.987 0.493 RESID 67 (F): CA 58.840 58.840 58.789 0.051 RESID 67 (F): CB 40.170 40.170 40.227 -0.057 RESID 67 (F): H 8.590 8.590 8.305 0.285 RESID 68 (N): N 119.030 119.030 116.354 2.676 RESID 68 (N): C 174.740 174.740 173.068 1.672 RESID 68 (N): CA 53.430 53.430 52.922 0.508 RESID 68 (N): CB 39.420 39.420 41.000 -1.580 RESID 68 (N): H 8.340 8.340 8.249 0.091 RESID 69 (H): N 119.590 119.590 117.493 2.097 RESID 69 (H): C 174.370 174.370 173.705 0.665 RESID 69 (H): CA 55.950 55.950 56.760 -0.810 RESID 69 (H): CB 29.960 29.960 31.809 -1.849 RESID 69 (H): H 8.350 8.350 8.455 -0.105 RESID 70 (Q): N 121.980 121.980 127.380 -5.400 RESID 70 (Q): C 175.740 175.740 175.654 0.086 RESID 70 (Q): CA 56.340 56.340 55.093 1.247 RESID 70 (Q): CB 29.660 29.660 29.293 0.367 RESID 70 (Q): H 8.350 8.350 8.618 -0.268 RESID 71 (V): N 120.530 120.530 119.220 1.310 RESID 71 (V): C 175.500 175.500 175.514 -0.014 RESID 71 (V): CA 62.540 62.540 65.415 -2.875 RESID 71 (V): CB 33.090 33.090 30.708 2.382 RESID 71 (V): H 8.020 8.020 8.241 -0.221 RESID 72 (D): N 123.910 123.910 121.016 2.894 RESID 72 (D): C 176.300 176.300 176.077 0.223 RESID 72 (D): CA 54.340 54.340 53.911 0.429 RESID 72 (D): CB 41.480 41.480 39.740 1.740 RESID 72 (D): H 8.280 8.280 8.112 0.168 RESID 73 (V): N 120.580 120.580 119.327 1.253 RESID 73 (V): C 176.350 176.350 175.755 0.595 RESID 73 (V): CA 62.970 62.970 62.614 0.356 RESID 73 (V): CB 32.550 32.550 32.703 -0.153 RESID 73 (V): H 7.960 7.960 7.560 0.400 RESID 74 (K): N 123.620 123.620 123.111 0.509 RESID 74 (K): C 177.130 177.130 175.746 1.384 RESID 74 (K): CA 57.060 57.060 56.579 0.481 RESID 74 (K): CB 32.860 32.860 32.501 0.360 RESID 74 (K): H 8.230 8.230 8.222 0.008 RESID 75 (G): N 109.370 109.370 109.504 -0.134 RESID 75 (G): C 174.030 174.030 173.387 0.643 RESID 75 (G): CA 45.800 45.800 45.405 0.395 RESID 75 (G): H 8.160 8.160 8.192 -0.032 RESID 76 (L): N 121.660 121.660 123.480 -1.820 RESID 76 (L): C 177.410 177.410 177.774 -0.364 RESID 76 (L): CA 55.410 55.410 54.844 0.566 RESID 76 (L): CB 42.790 42.790 43.290 -0.500 RESID 76 (L): H 8.030 8.030 8.127 -0.097 RESID 77 (G): N 109.330 109.330 111.126 -1.796 RESID 77 (G): C 171.800 171.800 172.868 -1.068 RESID 77 (G): CA 44.990 44.990 44.249 0.741 RESID 77 (G): H 8.100 8.100 8.446 -0.346 RESID 78 (P): C 177.740 177.740 177.294 0.446 RESID 78 (P): CA 63.890 63.890 62.701 1.189 RESID 78 (P): CB 32.170 32.170 31.890 0.280 RESID 79 (G): N 109.530 109.530 111.959 -2.429 RESID 79 (G): C 174.460 174.460 174.090 0.370 RESID 79 (G): CA 45.780 45.780 44.867 0.913 RESID 79 (G): H 8.410 8.410 8.733 -0.323 RESID 80 (L): N 121.880 121.880 121.600 0.280 RESID 80 (L): C 177.100 177.100 176.647 0.453 RESID 80 (L): CA 55.720 55.720 55.360 0.360 RESID 80 (L): CB 42.580 42.580 42.797 -0.217 RESID 80 (L): H 8.010 8.010 8.092 -0.082 RESID 81 (D): N 119.990 119.990 119.042 0.948 RESID 81 (D): C 176.880 176.880 175.941 0.939 RESID 81 (D): CA 54.770 54.770 53.938 0.832 RESID 81 (D): CB 41.390 41.390 42.231 -0.841 RESID 81 (D): H 8.220 8.220 8.227 -0.007 RESID 82 (G): N 109.270 109.270 113.194 -3.924 RESID 82 (G): C 174.190 174.190 173.862 0.328 RESID 82 (G): CA 45.990 45.990 45.200 0.790 RESID 82 (G): H 8.170 8.170 8.267 -0.097 RESID 83 (K): N 121.000 121.000 121.738 -0.738 RESID 83 (K): C 176.610 176.610 176.628 -0.018 RESID 83 (K): CA 56.620 56.620 56.419 0.201 RESID 83 (K): CB 33.020 33.020 32.873 0.147 RESID 83 (K): H 7.970 7.970 8.182 -0.212 RESID 84 (L): N 123.120 123.120 116.191 6.929 RESID 84 (L): C 176.920 176.920 176.240 0.680 RESID 84 (L): CA 55.550 55.550 55.020 0.530 RESID 84 (L): CB 42.430 42.430 40.107 2.323 RESID 84 (L): H 8.130 8.130 8.351 -0.221 RESID 85 (A): N 123.930 123.930 121.981 1.949 RESID 85 (A): C 177.060 177.060 176.929 0.131 RESID 85 (A): CA 52.790 52.790 51.462 1.328 RESID 85 (A): CB 19.670 19.670 18.764 0.906 RESID 85 (A): H 8.040 8.040 7.796 0.244 RESID 86 (D): N 119.760 119.760 125.865 -6.105 RESID 86 (D): C 175.820 175.820 176.496 -0.676 RESID 86 (D): CA 54.520 54.520 53.647 0.873 RESID 86 (D): CB 41.390 41.390 40.642 0.748 RESID 86 (D): H 8.110 8.110 8.746 -0.636 RESID 87 (I): N 120.620 120.620 118.354 2.266 RESID 87 (I): C 175.740 175.740 175.803 -0.063 RESID 87 (I): CA 61.160 61.160 63.533 -2.373 RESID 87 (I): CB 39.260 39.260 37.449 1.811 RESID 87 (I): H 7.800 7.800 7.397 0.403 RESID 88 (K): N 125.820 125.820 120.733 5.087 RESID 88 (K): C 175.340 175.340 175.034 0.306 RESID 88 (K): CA 56.300 56.300 55.854 0.446 RESID 88 (K): CB 32.900 32.900 33.682 -0.782 RESID 88 (K): H 8.250 8.250 8.141 0.109 RESID 89 (Q): N 121.750 121.750 123.011 -1.261 RESID 89 (Q): C 175.000 175.000 174.699 0.301 RESID 89 (Q): CA 55.210 55.210 55.471 -0.261 RESID 89 (Q): CB 30.570 30.570 28.928 1.642 RESID 89 (Q): H 8.000 8.000 8.465 -0.465 RESID 90 (L): N 126.660 126.660 126.032 0.628 RESID 90 (L): C 174.240 174.240 175.371 -1.131 RESID 90 (L): CA 52.720 52.720 53.134 -0.414 RESID 90 (L): CB 42.350 42.350 42.661 -0.311 RESID 90 (L): H 8.630 8.630 8.210 0.420 RESID 92 (P): C 173.900 173.900 176.803 -2.903 RESID 92 (P): CA 63.320 63.320 62.404 0.916 RESID 92 (P): CB 31.920 31.920 33.002 -1.083 RESID 93 (T): N 119.770 119.770 118.216 1.554 RESID 93 (T): C 171.360 171.360 173.447 -2.087 RESID 93 (T): CA 62.610 62.610 62.331 0.279 RESID 93 (T): CB 72.680 72.680 70.694 1.986 RESID 93 (T): H 8.290 8.290 8.372 -0.082 RESID 94 (L): N 128.880 128.880 128.325 0.555 RESID 94 (L): C 175.130 175.130 174.404 0.726 RESID 94 (L): CA 53.520 53.520 54.462 -0.942 RESID 94 (L): CB 46.140 46.140 44.487 1.653 RESID 94 (L): H 8.680 8.680 8.412 0.268 RESID 95 (L): N 123.630 123.630 125.275 -1.645 RESID 95 (L): C 175.540 175.540 174.242 1.298 RESID 95 (L): CA 55.190 55.190 54.148 1.042 RESID 95 (L): CB 45.300 45.300 46.513 -1.213 RESID 95 (L): H 9.580 9.580 8.082 1.498 RESID 96 (L): N 123.150 123.150 122.986 0.164 RESID 96 (L): C 174.960 174.960 174.408 0.552 RESID 96 (L): CA 54.420 54.420 54.014 0.406 RESID 96 (L): CB 44.560 44.560 46.898 -2.338 RESID 96 (L): H 8.770 8.770 9.164 -0.394 RESID 97 (Q): N 121.290 121.290 119.765 1.525 RESID 97 (Q): C 174.380 174.380 173.766 0.614 RESID 97 (Q): CA 54.740 54.740 53.760 0.980 RESID 97 (Q): CB 36.600 36.600 32.261 4.339 RESID 97 (Q): H 9.480 9.480 9.111 0.369 RESID 98 (Y): N 122.250 122.250 120.766 1.484 RESID 98 (Y): C 173.460 173.460 174.760 -1.300 RESID 98 (Y): CA 55.160 55.160 56.786 -1.626 RESID 98 (Y): CB 42.420 42.420 42.424 -0.004 RESID 98 (Y): H 9.010 9.010 7.740 1.270 RESID 99 (Y): N 126.860 126.860 124.612 2.248 RESID 99 (Y): C 175.380 175.380 174.531 0.849 RESID 99 (Y): CA 54.220 54.220 54.301 -0.081 RESID 99 (Y): CB 38.890 38.890 38.089 0.801 RESID 99 (Y): H 8.300 8.300 7.731 0.569 RESID 100 (P): C 178.330 178.330 176.995 1.335 RESID 100 (P): CA 64.750 64.750 65.172 -0.422 RESID 100 (P): CB 32.130 32.130 32.108 0.022 RESID 101 (M): N 114.520 114.520 117.942 -3.422 RESID 101 (M): C 178.240 178.240 175.212 3.028 RESID 101 (M): CA 53.500 53.500 54.195 -0.695 RESID 101 (M): CB 30.160 30.160 33.343 -3.183 RESID 101 (M): H 9.390 9.390 7.740 1.650 RESID 102 (G): N 117.500 117.500 108.032 9.468 RESID 102 (G): C 175.690 175.690 174.394 1.296 RESID 102 (G): CA 46.760 46.760 44.319 2.441 RESID 102 (G): H 8.640 8.640 7.803 0.837 RESID 103 (G): N 111.030 111.030 111.772 -0.742 RESID 103 (G): C 174.070 174.070 173.508 0.562 RESID 103 (G): CA 46.140 46.140 44.884 1.256 RESID 103 (G): H 9.390 9.390 8.380 1.010 RESID 104 (T): N 109.290 109.290 112.519 -3.229 RESID 104 (T): C 174.290 174.290 173.807 0.483 RESID 104 (T): CA 60.900 60.900 60.567 0.333 RESID 104 (T): CB 72.070 72.070 70.815 1.255 RESID 104 (T): H 7.290 7.290 7.741 -0.451 RESID 105 (N): C 175.050 175.050 174.496 0.554 RESID 105 (N): CA 52.880 52.880 52.898 -0.018 RESID 105 (N): CB 38.260 38.260 38.871 -0.611 RESID 106 (S): N 113.000 113.000 114.910 -1.910 RESID 106 (S): C 176.000 176.000 174.788 1.212 RESID 106 (S): CA 58.700 58.700 57.863 0.837 RESID 106 (S): CB 64.540 64.540 64.377 0.163 RESID 106 (S): H 7.450 7.450 7.500 -0.050 RESID 107 (A): N 132.220 132.220 126.470 5.750 RESID 107 (A): C 176.610 176.610 178.248 -1.638 RESID 107 (A): CA 54.380 54.380 53.927 0.453 RESID 107 (A): CB 18.690 18.690 19.174 -0.484 RESID 107 (A): H 8.870 8.870 8.754 0.116 RESID 108 (F): N 116.050 116.050 121.682 -5.632 RESID 108 (F): C 174.270 174.270 174.746 -0.476 RESID 108 (F): CA 56.140 56.140 56.486 -0.346 RESID 108 (F): CB 40.520 40.520 39.691 0.830 RESID 108 (F): H 7.550 7.550 8.197 -0.647 RESID 109 (Q): N 128.260 128.260 126.453 1.807 RESID 109 (Q): C 172.300 172.300 173.643 -1.343 RESID 109 (Q): CA 52.310 52.310 52.668 -0.358 RESID 109 (Q): CB 29.050 29.050 29.815 -0.765 RESID 109 (Q): H 9.060 9.060 8.928 0.132 RESID 110 (P): C 175.020 175.020 175.719 -0.699 RESID 110 (P): CA 61.550 61.550 62.262 -0.712 RESID 110 (P): CB 33.280 33.280 32.408 0.872 RESID 111 (Y): N 115.730 115.730 111.853 3.877 RESID 111 (Y): C 173.850 173.850 173.671 0.179 RESID 111 (Y): CA 56.470 56.470 56.948 -0.478 RESID 111 (Y): CB 38.650 38.650 38.518 0.132 RESID 111 (Y): H 8.500 8.500 7.950 0.550 RESID 112 (G): N 103.570 103.570 106.982 -3.412 RESID 112 (G): C 172.020 172.020 173.452 -1.432 RESID 112 (G): CA 43.950 43.950 43.528 0.422 RESID 112 (G): H 8.110 8.110 8.599 -0.489 RESID 113 (G): N 108.510 108.510 107.635 0.875 RESID 113 (G): C 171.540 171.540 172.788 -1.248 RESID 113 (G): CA 46.120 46.120 45.631 0.489 RESID 113 (G): H 9.080 9.080 7.899 1.181 RESID 114 (L): N 120.270 120.270 124.928 -4.658 RESID 114 (L): C 175.810 175.810 176.277 -0.467 RESID 114 (L): CA 53.920 53.920 53.548 0.372 RESID 114 (L): CB 47.940 47.940 44.551 3.389 RESID 114 (L): H 8.620 8.620 9.009 -0.389 RESID 115 (G): N 110.620 110.620 111.059 -0.439 RESID 115 (G): C 171.560 171.560 172.892 -1.332 RESID 115 (G): CA 46.940 46.940 44.315 2.625 RESID 115 (G): H 9.000 9.000 8.441 0.559 RESID 116 (V): N 113.600 113.600 119.241 -5.641 RESID 116 (V): C 174.120 174.120 173.810 0.310 RESID 116 (V): CA 58.970 58.970 59.715 -0.745 RESID 116 (V): CB 36.600 36.600 34.760 1.840 RESID 116 (V): H 8.680 8.680 7.752 0.928 RESID 117 (N): N 120.020 120.020 122.998 -2.978 RESID 117 (N): CA 52.190 52.190 54.358 -2.168 RESID 117 (N): CB 42.450 42.450 40.373 2.078 RESID 117 (N): H 8.840 8.840 8.750 0.090 RESID 119 (T): C 174.350 174.350 175.073 -0.723 RESID 119 (T): CA 63.140 63.140 62.694 0.446 RESID 119 (T): CB 70.170 70.170 69.325 0.845 RESID 120 (T): N 114.120 114.120 118.152 -4.032 RESID 120 (T): C 174.220 174.220 173.826 0.394 RESID 120 (T): CA 61.900 61.900 62.840 -0.940 RESID 120 (T): CB 70.140 70.140 69.120 1.020 RESID 120 (T): H 7.570 7.570 8.337 -0.767 RESID 121 (F): N 121.230 121.230 119.811 1.419 RESID 121 (F): C 174.910 174.910 172.806 2.104 RESID 121 (F): CA 58.720 58.720 57.030 1.690 RESID 121 (F): CB 40.470 40.470 40.919 -0.449 RESID 121 (F): H 7.830 7.830 7.395 0.435 RESID 122 (F): C 175.070 175.070 174.872 0.198 RESID 122 (F): CA 57.890 57.890 56.909 0.981 RESID 122 (F): CB 39.870 39.870 40.639 -0.769 RESID 123 (D): N 122.170 122.170 122.652 -0.482 RESID 123 (D): C 176.150 176.150 176.081 0.069 RESID 123 (D): CA 54.530 54.530 54.098 0.432 RESID 123 (D): CB 41.830 41.830 41.428 0.402 RESID 123 (D): H 7.950 7.950 8.597 -0.647 RESID 124 (E): N 122.690 122.690 124.491 -1.801 RESID 124 (E): C 176.630 176.630 177.303 -0.673 RESID 124 (E): CA 57.620 57.620 57.667 -0.047 RESID 124 (E): CB 30.450 30.450 31.015 -0.565 RESID 124 (E): H 8.340 8.340 8.889 -0.549 RESID 125 (D): N 121.280 121.280 120.903 0.377 RESID 125 (D): C 176.940 176.940 178.124 -1.184 RESID 125 (D): CA 55.180 55.180 57.017 -1.837 RESID 125 (D): CB 41.220 41.220 40.628 0.592 RESID 125 (D): H 8.310 8.310 8.684 -0.374 RESID 126 (L): N 122.830 122.830 119.312 3.518 RESID 126 (L): C 178.020 178.020 178.682 -0.662 RESID 126 (L): CA 56.450 56.450 57.046 -0.596 RESID 126 (L): CB 42.150 42.150 42.219 -0.069 RESID 126 (L): H 8.010 8.010 8.000 0.010 RESID 127 (A): N 122.660 122.660 121.348 1.312 RESID 127 (A): C 178.600 178.600 178.286 0.314 RESID 127 (A): CA 53.780 53.780 54.320 -0.540 RESID 127 (A): CB 19.000 19.000 18.907 0.093 RESID 127 (A): H 8.100 8.100 7.911 0.189 RESID 128 (S): N 113.740 113.740 113.283 0.457 RESID 128 (S): C 175.010 175.010 173.143 1.867 RESID 128 (S): CA 59.580 59.580 58.037 1.543 RESID 128 (S): CB 63.800 63.800 63.290 0.510 RESID 128 (S): H 7.920 7.920 8.061 -0.141 RESID 129 (N): N 120.300 120.300 119.000 1.300 RESID 129 (N): C 175.590 175.590 173.280 2.310 RESID 129 (N): CA 54.180 54.180 53.643 0.537 RESID 129 (N): CB 38.900 38.900 40.706 -1.806 RESID 129 (N): H 8.120 8.120 7.481 0.639 RESID 130 (R): N 120.630 120.630 120.770 -0.140 RESID 130 (R): C 176.720 176.720 174.647 2.073 RESID 130 (R): CA 57.240 57.240 57.072 0.168 RESID 130 (R): CB 30.500 30.500 29.965 0.535 RESID 130 (R): H 8.050 8.050 8.716 -0.666 RESID 131 (K): N 121.150 121.150 124.817 -3.667 RESID 131 (K): C 176.750 176.750 175.423 1.327 RESID 131 (K): CA 57.050 57.050 56.477 0.573 RESID 131 (K): CB 32.870 32.870 32.053 0.817 RESID 131 (K): H 8.020 8.020 8.491 -0.471 RESID 132 (A): N 124.110 124.110 125.297 -1.187 RESID 132 (A): C 177.680 177.680 175.807 1.873 RESID 132 (A): CA 53.070 53.070 52.046 1.024 RESID 132 (A): CB 19.250 19.250 20.484 -1.234 RESID 132 (A): H 8.010 8.010 8.262 -0.252 RESID 133 (Q): N 118.830 118.830 120.831 -2.001 RESID 133 (Q): C 176.380 176.380 175.148 1.232 RESID 133 (Q): CA 56.400 56.400 55.737 0.663 RESID 133 (Q): CB 29.670 29.670 30.437 -0.767 RESID 133 (Q): H 8.070 8.070 8.495 -0.425 RESID 134 (G): N 109.400 109.400 111.147 -1.747 RESID 134 (G): C 174.060 174.060 173.941 0.119 RESID 134 (G): CA 45.690 45.690 45.410 0.280 RESID 134 (G): H 8.150 8.150 8.679 -0.529 RESID 135 (F): N 120.480 120.480 122.414 -1.934 RESID 135 (F): C 176.000 176.000 174.829 1.171 RESID 135 (F): CA 58.370 58.370 57.569 0.801 RESID 135 (F): CB 39.710 39.710 40.958 -1.248 RESID 135 (F): H 8.060 8.060 8.205 -0.145 RESID 136 (S): N 116.740 116.740 122.042 -5.302 RESID 136 (S): C 174.620 174.620 173.377 1.243 RESID 136 (S): CA 58.870 58.870 57.850 1.020 RESID 136 (S): CB 64.200 64.200 63.855 0.345 RESID 136 (S): H 8.160 8.160 8.522 -0.362 RESID 137 (S): N 117.650 117.650 121.720 -4.070 RESID 137 (S): C 174.410 174.410 173.739 0.671 RESID 137 (S): CA 58.880 58.880 58.128 0.752 RESID 137 (S): CB 64.140 64.140 64.725 -0.585 RESID 137 (S): H 8.140 8.140 8.577 -0.437 RESID 138 (M): N 121.980 121.980 122.687 -0.707 RESID 138 (M): C 175.680 175.680 175.496 0.184 RESID 138 (M): CA 56.180 56.180 55.745 0.436 RESID 138 (M): CB 33.240 33.240 34.158 -0.918 RESID 138 (M): H 8.110 8.110 8.357 -0.247 RESID 139 (K): N 122.110 122.110 125.727 -3.617 RESID 139 (K): C 176.220 176.220 176.393 -0.173 RESID 139 (K): CA 56.370 56.370 56.153 0.217 RESID 139 (K): CB 33.220 33.220 33.192 0.028 RESID 139 (K): H 8.140 8.140 8.495 -0.355 RESID 140 (L): N 123.860 123.860 122.842 1.018 RESID 140 (L): C 177.100 177.100 176.801 0.299 RESID 140 (L): CA 55.710 55.710 54.836 0.874 RESID 140 (L): CB 42.460 42.460 41.804 0.655 RESID 140 (L): H 8.140 8.140 8.483 -0.343 RESID 141 (Q): N 120.350 120.350 117.003 3.347 RESID 141 (Q): C 175.170 175.170 174.960 0.210 RESID 141 (Q): CA 56.200 56.200 55.368 0.832 RESID 141 (Q): CB 29.950 29.950 29.229 0.721 RESID 141 (Q): H 8.210 8.210 7.725 0.485 RESID 142 (D): N 120.950 120.950 119.839 1.111 RESID 142 (D): C 175.840 175.840 175.460 0.380 RESID 142 (D): CA 54.700 54.700 54.840 -0.140 RESID 142 (D): CB 41.760 41.760 41.741 0.019 RESID 142 (D): H 8.120 8.120 8.459 -0.339 RESID 143 (S): N 114.880 114.880 114.817 0.063 RESID 143 (S): C 173.290 173.290 174.769 -1.479 RESID 143 (S): CA 58.450 58.450 57.365 1.085 RESID 143 (S): CB 64.760 64.760 63.053 1.707 RESID 143 (S): H 7.960 7.960 7.717 0.243 RESID 144 (W): N 123.110 123.110 121.990 1.120 RESID 144 (W): C 175.880 175.880 177.453 -1.573 RESID 144 (W): CA 56.420 56.420 58.633 -2.213 RESID 144 (W): CB 31.160 31.160 30.053 1.107 RESID 144 (W): H 8.080 8.080 7.997 0.083 RESID 145 (G): N 110.410 110.410 108.633 1.777 RESID 145 (G): C 172.870 172.870 173.504 -0.634 RESID 145 (G): CA 45.130 45.130 44.954 0.176 RESID 145 (G): H 8.660 8.660 8.940 -0.280 RESID 148 (G): C 171.800 171.800 173.574 -1.774 RESID 148 (G): CA 44.140 44.140 44.823 -0.683 RESID 149 (E): N 123.070 123.070 120.586 2.484 RESID 149 (E): C 174.210 174.210 174.499 -0.289 RESID 149 (E): CA 55.120 55.120 55.010 0.110 RESID 149 (E): CB 37.410 37.410 34.282 3.128 RESID 149 (E): H 8.550 8.550 7.978 0.572 RESID 150 (L): N 126.130 126.130 120.680 5.450 RESID 150 (L): C 174.410 174.410 176.001 -1.591 RESID 150 (L): CA 54.260 54.260 53.917 0.342 RESID 150 (L): CB 47.510 47.510 43.432 4.078 RESID 150 (L): H 8.550 8.550 8.250 0.300 RESID 151 (G): N 109.500 109.500 108.601 0.899 RESID 151 (G): C 170.610 170.610 171.749 -1.139 RESID 151 (G): CA 45.980 45.980 43.189 2.791 RESID 151 (G): H 8.090 8.090 8.286 -0.196 RESID 152 (F): N 110.960 110.960 121.497 -10.537 RESID 152 (F): C 171.510 171.510 174.281 -2.771 RESID 152 (F): CA 58.170 58.170 56.577 1.593 RESID 152 (F): CB 41.690 41.690 41.450 0.240 RESID 152 (F): H 8.380 8.380 9.280 -0.900 RESID 153 (D): N 118.880 118.880 125.287 -6.407 RESID 153 (D): C 176.520 176.520 175.050 1.470 RESID 153 (D): CA 52.940 52.940 53.553 -0.613 RESID 153 (D): CB 44.540 44.540 43.268 1.272 RESID 153 (D): H 7.970 7.970 8.321 -0.351 RESID 154 (Y): N 123.630 123.630 124.788 -1.158 RESID 154 (Y): C 175.610 175.610 174.119 1.491 RESID 154 (Y): CA 57.310 57.310 56.517 0.794 RESID 154 (Y): CB 42.040 42.040 42.026 0.014 RESID 154 (Y): H 9.730 9.730 9.058 0.672 RESID 155 (M): N 126.190 126.190 127.084 -0.894 RESID 155 (M): C 174.970 174.970 175.122 -0.152 RESID 155 (M): CA 54.720 54.720 56.337 -1.617 RESID 155 (M): CB 28.300 28.300 32.285 -3.985 RESID 155 (M): H 8.600 8.600 8.281 0.319 RESID 156 (L): N 125.290 125.290 125.142 0.148 RESID 156 (L): C 177.680 177.680 177.304 0.376 RESID 156 (L): CA 56.040 56.040 54.817 1.223 RESID 156 (L): CB 43.040 43.040 43.197 -0.157 RESID 156 (L): H 9.190 9.190 8.978 0.212 RESID 157 (N): N 114.690 114.690 116.552 -1.862 RESID 157 (N): C 173.640 173.640 177.280 -3.640 RESID 157 (N): CA 52.650 52.650 56.259 -3.609 RESID 157 (N): CB 37.270 37.270 36.658 0.612 RESID 157 (N): H 8.060 8.060 8.125 -0.065 RESID 158 (E): N 114.530 114.530 121.813 -7.283 RESID 158 (E): C 176.090 176.090 176.589 -0.499 RESID 158 (E): CA 60.010 60.010 58.570 1.440 RESID 158 (E): CB 29.730 29.730 29.971 -0.241 RESID 158 (E): H 8.560 8.560 8.259 0.301 RESID 159 (H): N 110.480 110.480 117.154 -6.674 RESID 159 (H): C 173.130 173.130 174.129 -0.999 RESID 159 (H): CA 56.770 56.770 55.079 1.691 RESID 159 (H): CB 32.630 32.630 29.573 3.057 RESID 159 (H): H 8.190 8.190 7.468 0.722 RESID 160 (A): N 122.890 122.890 120.318 2.572 RESID 160 (A): C 176.200 176.200 174.943 1.257 RESID 160 (A): CA 51.730 51.730 53.741 -2.011 RESID 160 (A): CB 21.560 21.560 18.463 3.097 RESID 160 (A): H 8.400 8.400 7.882 0.518 RESID 161 (L): N 116.540 116.540 118.554 -2.014 RESID 161 (L): C 174.930 174.930 175.965 -1.035 RESID 161 (L): CA 54.280 54.280 53.950 0.330 RESID 161 (L): CB 45.640 45.640 45.785 -0.145 RESID 161 (L): H 8.590 8.590 8.292 0.298 RESID 162 (F): N 121.780 121.780 124.951 -3.171 RESID 162 (F): C 171.960 171.960 174.349 -2.389 RESID 162 (F): CA 56.420 56.420 57.067 -0.647 RESID 162 (F): CB 43.340 43.340 40.907 2.433 RESID 162 (F): H 9.180 9.180 9.478 -0.298 RESID 163 (N): N 127.850 127.850 128.567 -0.717 RESID 163 (N): C 171.320 171.320 173.597 -2.277 RESID 163 (N): CA 52.340 52.340 52.993 -0.653 RESID 163 (N): CB 46.410 46.410 39.907 6.503 RESID 163 (N): H 7.700 7.700 7.994 -0.294 RESID 164 (M): N 119.950 119.950 125.385 -5.435 RESID 164 (M): C 172.830 172.830 173.550 -0.720 RESID 164 (M): CA 55.180 55.180 54.310 0.870 RESID 164 (M): CB 37.770 37.770 36.402 1.368 RESID 164 (M): H 7.070 7.070 8.614 -1.544 RESID 165 (A): N 120.600 120.600 128.837 -8.237 RESID 165 (A): C 174.240 174.240 175.236 -0.996 RESID 165 (A): CA 51.630 51.630 49.922 1.708 RESID 165 (A): CB 22.330 22.330 21.793 0.537 RESID 165 (A): H 8.290 8.290 8.736 -0.446 RESID 166 (V): N 117.900 117.900 116.636 1.264 RESID 166 (V): C 172.950 172.950 175.699 -2.749 RESID 166 (V): CA 59.710 59.710 60.457 -0.747 RESID 166 (V): CB 35.290 35.290 35.618 -0.328 RESID 166 (V): H 8.720 8.720 8.270 0.450 RESID 171 (I): C 175.750 175.750 174.327 1.423 RESID 171 (I): CA 61.720 61.720 62.294 -0.574 RESID 171 (I): CB 39.300 39.300 39.643 -0.343 RESID 172 (D): N 124.070 124.070 123.514 0.556 RESID 172 (D): C 176.590 176.590 175.709 0.881 RESID 172 (D): CA 54.460 54.460 54.038 0.422 RESID 172 (D): CB 41.410 41.410 41.869 -0.459 RESID 172 (D): H 8.460 8.460 8.531 -0.071 RESID 173 (T): N 115.570 115.570 112.940 2.630 RESID 173 (T): C 175.030 175.030 174.527 0.503 RESID 173 (T): CA 62.680 62.680 61.649 1.031 RESID 173 (T): CB 69.840 69.840 70.624 -0.784 RESID 173 (T): H 8.080 8.080 8.340 -0.260 RESID 174 (K): N 122.680 122.680 123.819 -1.139 RESID 174 (K): C 176.340 176.340 176.205 0.135 RESID 174 (K): CA 56.820 56.820 56.209 0.611 RESID 174 (K): CB 32.790 32.790 32.928 -0.138 RESID 174 (K): H 8.180 8.180 8.666 -0.486 RESID 175 (A): N 124.050 124.050 123.064 0.986 RESID 175 (A): C 177.550 177.550 177.003 0.547 RESID 175 (A): CA 52.840 52.840 52.299 0.541 RESID 175 (A): CB 19.580 19.580 18.860 0.720 RESID 175 (A): H 8.050 8.050 7.927 0.123 RESID 176 (S): N 114.920 114.920 117.210 -2.290 RESID 176 (S): C 174.240 174.240 175.326 -1.086 RESID 176 (S): CA 58.390 58.390 59.172 -0.782 RESID 176 (S): CB 64.370 64.370 63.859 0.511 RESID 176 (S): H 8.070 8.070 8.600 -0.530 RESID 177 (I): N 121.650 121.650 119.530 2.120 RESID 177 (I): C 174.990 174.990 174.381 0.609 RESID 177 (I): CA 61.570 61.570 60.496 1.074 RESID 177 (I): CB 39.100 39.100 37.300 1.800 RESID 177 (I): H 7.960 7.960 7.797 0.163 RESID 178 (N): N 127.040 127.040 124.124 2.916 RESID 178 (N): C 179.160 179.160 175.643 3.517 RESID 178 (N): CA 55.100 55.100 54.297 0.802 RESID 178 (N): CB 41.300 41.300 39.061 2.239 RESID 178 (N): H 7.850 7.850 8.388 -0.538 RESID 180 (P): C 177.520 177.520 177.196 0.324 RESID 180 (P): CA 63.980 63.980 64.884 -0.904 RESID 180 (P): CB 32.190 32.190 31.886 0.304 RESID 181 (S): N 115.600 115.600 109.519 6.081 RESID 181 (S): C 174.710 174.710 174.490 0.220 RESID 181 (S): CA 58.900 58.900 56.817 2.083 RESID 181 (S): CB 64.070 64.070 62.766 1.304 RESID 181 (S): H 8.260 8.260 8.117 0.143 RESID 182 (A): N 125.880 125.880 123.982 1.898 RESID 182 (A): C 177.560 177.560 178.726 -1.166 RESID 182 (A): CA 53.090 53.090 54.280 -1.190 RESID 182 (A): CB 19.310 19.310 19.130 0.180 RESID 182 (A): H 8.130 8.130 8.057 0.073 RESID 183 (L): N 119.980 119.980 117.204 2.776 RESID 183 (L): C 177.850 177.850 177.425 0.425 RESID 183 (L): CA 55.650 55.650 54.511 1.139 RESID 183 (L): CB 42.530 42.530 42.700 -0.170 RESID 183 (L): H 7.940 7.940 8.265 -0.325 RESID 184 (G): N 109.250 109.250 108.016 1.234 RESID 184 (G): C 174.250 174.250 174.758 -0.508 RESID 184 (G): CA 45.830 45.830 44.988 0.842 RESID 184 (G): H 8.150 8.150 7.850 0.300 RESID 185 (V): N 118.830 118.830 119.503 -0.673 RESID 185 (V): C 175.890 175.890 176.045 -0.155 RESID 185 (V): CA 62.740 62.740 63.054 -0.314 RESID 185 (V): CB 32.770 32.770 32.287 0.483 RESID 185 (V): H 7.760 7.760 8.284 -0.524 RESID 186 (N): N 121.850 121.850 116.263 5.587 RESID 186 (N): C 174.970 174.970 174.237 0.733 RESID 186 (N): CA 53.590 53.590 53.053 0.537 RESID 186 (N): CB 39.160 39.160 38.660 0.500 RESID 186 (N): H 8.380 8.380 8.148 0.232 RESID 187 (K): N 122.120 122.120 120.643 1.477 RESID 187 (K): C 176.490 176.490 174.206 2.284 RESID 187 (K): CA 56.750 56.750 56.365 0.385 RESID 187 (K): CB 33.250 33.250 34.163 -0.913 RESID 187 (K): H 8.140 8.140 7.895 0.245 RESID 188 (T): N 115.250 115.250 117.629 -2.379 RESID 188 (T): C 174.250 174.250 174.269 -0.019 RESID 188 (T): CA 62.360 62.360 61.321 1.039 RESID 188 (T): CB 70.280 70.280 70.901 -0.621 RESID 188 (T): H 8.100 8.100 8.275 -0.175 RESID 189 (K): N 123.780 123.780 121.192 2.588 RESID 189 (K): C 176.090 176.090 176.313 -0.223 RESID 189 (K): CA 56.590 56.590 56.907 -0.317 RESID 189 (K): CB 33.350 33.350 33.342 0.008 RESID 189 (K): H 8.110 8.110 8.525 -0.415 RESID 190 (V): N 120.920 120.920 116.943 3.977 RESID 190 (V): C 175.590 175.590 174.075 1.515 RESID 190 (V): CA 62.400 62.400 62.096 0.304 RESID 190 (V): CB 32.990 32.990 34.433 -1.443 RESID 190 (V): H 8.040 8.040 7.354 0.686 RESID 191 (D): N 123.790 123.790 126.389 -2.599 RESID 191 (D): C 175.750 175.750 175.893 -0.143 RESID 191 (D): CA 54.650 54.650 55.616 -0.966 RESID 191 (D): CB 41.450 41.450 42.157 -0.707 RESID 191 (D): H 8.240 8.240 8.511 -0.271 RESID 192 (V): N 118.850 118.850 118.804 0.046 RESID 192 (V): C 175.380 175.380 174.991 0.389 RESID 192 (V): CA 62.110 62.110 62.453 -0.343 RESID 192 (V): CB 33.290 33.290 33.515 -0.225 RESID 192 (V): H 7.860 7.860 7.645 0.215 RESID 193 (D): N 124.190 124.190 120.013 4.177 RESID 193 (D): C 175.630 175.630 176.657 -1.027 RESID 193 (D): CA 54.540 54.540 54.044 0.496 RESID 193 (D): CB 41.410 41.410 40.880 0.530 RESID 193 (D): H 8.310 8.310 7.987 0.323 RESID 194 (V): N 119.580 119.580 117.523 2.057 RESID 194 (V): C 174.950 174.950 175.825 -0.875 RESID 194 (V): CA 61.770 61.770 63.546 -1.776 RESID 194 (V): CB 33.680 33.680 32.000 1.680 RESID 194 (V): H 7.890 7.890 7.727 0.163 RESID 195 (D): N 125.660 125.660 121.506 4.154 RESID 195 (D): C 174.290 174.290 173.916 0.374 RESID 195 (D): CA 51.940 51.940 51.372 0.568 RESID 195 (D): CB 40.950 40.950 42.081 -1.131 RESID 195 (D): H 8.410 8.410 7.968 0.442 RESID 198 (V): C 173.940 173.940 173.794 0.146 RESID 198 (V): CA 61.270 61.270 60.070 1.200 RESID 198 (V): CB 35.910 35.910 33.398 2.512 RESID 199 (Y): N 123.780 123.780 123.052 0.728 RESID 199 (Y): C 174.150 174.150 174.457 -0.307 RESID 199 (Y): CA 56.220 56.220 56.987 -0.767 RESID 199 (Y): CB 41.660 41.660 42.705 -1.044 RESID 199 (Y): H 8.540 8.540 7.919 0.621 RESID 200 (M): N 123.920 123.920 120.009 3.911 RESID 200 (M): C 173.810 173.810 174.863 -1.053 RESID 200 (M): CA 54.710 54.710 55.211 -0.501 RESID 200 (M): CB 37.110 37.110 33.277 3.833 RESID 200 (M): H 9.130 9.130 8.439 0.691 RESID 201 (I): N 123.670 123.670 123.021 0.649 RESID 201 (I): C 174.030 174.030 174.887 -0.857 RESID 201 (I): CA 59.820 59.820 59.406 0.414 RESID 201 (I): CB 41.720 41.720 41.603 0.117 RESID 201 (I): H 8.030 8.030 8.432 -0.402 RESID 202 (G): N 112.910 112.910 109.949 2.961 RESID 202 (G): C 170.280 170.280 171.993 -1.713 RESID 202 (G): CA 46.800 46.800 45.153 1.647 RESID 202 (G): H 8.580 8.580 7.292 1.288 RESID 203 (F): N 116.240 116.240 117.596 -1.356 RESID 203 (F): C 173.940 173.940 174.987 -1.047 RESID 203 (F): CA 55.890 55.890 55.975 -0.085 RESID 203 (F): CB 45.060 45.060 43.751 1.309 RESID 203 (F): H 8.620 8.620 7.770 0.850 RESID 204 (G): N 105.610 105.610 106.895 -1.285 RESID 204 (G): C 171.190 171.190 171.775 -0.585 RESID 204 (G): CA 46.720 46.720 44.374 2.346 RESID 204 (G): H 8.960 8.960 9.074 -0.114 RESID 205 (Y): N 121.160 121.160 120.521 0.639 RESID 205 (Y): C 173.030 173.030 173.445 -0.415 RESID 205 (Y): CA 57.190 57.190 57.503 -0.313 RESID 205 (Y): CB 44.400 44.400 42.970 1.430 RESID 205 (Y): H 9.380 9.380 9.102 0.278 RESID 206 (K): N 126.970 126.970 126.104 0.866 RESID 206 (K): C 174.210 174.210 174.974 -0.764 RESID 206 (K): CA 54.770 54.770 55.478 -0.708 RESID 206 (K): CB 34.440 34.440 33.003 1.437 RESID 206 (K): H 8.380 8.380 8.012 0.368 RESID 207 (F): N 126.330 126.330 122.762 3.568 RESID 207 (F): C 175.020 175.020 175.624 -0.604 RESID 207 (F): CA 58.170 58.170 58.415 -0.245 RESID 207 (F): CB 40.920 40.920 40.779 0.140 RESID 207 (F): H 9.290 9.290 8.101 1.189 RESID 208 (L): N 122.740 122.740 123.994 -1.254 RESID 208 (L): C 176.510 176.510 176.437 0.073 RESID 208 (L): CA 54.910 54.910 54.787 0.123 RESID 208 (L): CB 43.830 43.830 43.060 0.770 RESID 208 (L): H 8.310 8.310 7.993 0.317 N HA C CA CB H RESID 3 (K): -0.522 ----- -0.878 -0.686 -0.581 0.230 RESID 4 (A): -2.148 ----- 0.008 0.478 -0.116 0.285 RESID 5 (G): 1.008 ----- 0.212 0.514 ----- 0.903 RESID 6 (D): 1.279 ----- -0.014 0.889 0.118 0.206 RESID 7 (F): 1.234 ----- -0.998 -1.110 1.961 -0.247 RESID 8 (I): 5.155 ----- -0.719 0.619 0.742 0.233 RESID 9 (I): 0.604 ----- -1.371 -1.273 1.108 -0.451 RESID 10 (R): 0.958 ----- 0.434 -0.959 -3.158 1.020 RESID 11 (G): -5.887 ----- -0.571 0.565 ----- -0.401 RESID 12 (G): -1.113 ----- -0.540 3.058 ----- -0.396 RESID 13 (F): -1.167 ----- 0.645 -1.210 -2.291 0.538 RESID 14 (A): -0.650 ----- -0.345 -0.545 -1.439 1.102 RESID 15 (T): 3.540 ----- ----- 0.108 1.164 0.846 RESID 18 (P): ----- ----- 0.002 -0.593 -0.040 ----- RESID 19 (D): 5.468 ----- 0.846 -0.009 1.522 -0.252 RESID 20 (D): 4.693 ----- -0.344 -0.823 0.025 -0.138 RESID 21 (S): 1.967 ----- 1.062 0.162 2.277 0.118 RESID 22 (S): 0.529 ----- 1.020 0.387 0.272 -0.136 RESID 23 (S): -2.075 ----- 0.546 0.875 0.429 -0.108 RESID 24 (D): 2.803 ----- 1.058 1.275 -1.069 0.509 RESID 25 (I): 0.588 ----- 1.136 0.028 -0.367 -0.213 RESID 26 (K): 5.429 ----- 1.099 0.943 -1.440 0.661 RESID 27 (L): 0.800 ----- 0.855 0.174 -0.142 -0.506 RESID 28 (D): 3.387 ----- 2.045 0.054 0.513 0.210 RESID 29 (G): 2.713 ----- -0.531 0.863 ----- -0.193 RESID 30 (A): 0.365 ----- -0.071 0.379 0.395 0.050 RESID 31 (K): -1.226 ----- 1.297 0.657 -0.108 0.035 RESID 32 (Q): 0.890 ----- 1.424 1.119 0.890 -0.214 RESID 33 (R): -0.607 ----- 1.034 0.636 -0.867 0.159 RESID 34 (G): 0.159 ----- -0.240 1.423 ----- 0.048 RESID 35 (T): -2.951 ----- 0.467 -0.825 1.897 -0.250 RESID 36 (K): -1.976 ----- 1.117 0.310 -1.768 0.044 RESID 37 (A): 0.362 ----- 0.624 0.588 -0.593 -0.060 RESID 38 (T): -3.154 ----- -0.053 0.364 0.457 0.035 RESID 39 (V): -2.822 ----- -0.515 -1.125 0.650 -0.479 RESID 40 (D): 5.240 ----- 0.506 1.053 -0.844 0.146 RESID 41 (S): -2.669 ----- -0.448 0.074 0.329 -0.573 RESID 42 (D): 0.563 ----- 1.269 0.864 -0.891 0.161 RESID 43 (T): -0.767 ----- 0.446 0.982 0.209 -0.407 RESID 44 (Q): 1.876 ----- -0.703 0.936 1.168 1.149 RESID 45 (L): -2.672 ----- -0.617 0.110 -0.456 0.381 RESID 46 (G): -0.590 ----- -2.124 -0.228 ----- 0.399 RESID 47 (L): -5.331 ----- -0.084 -0.696 2.973 -0.377 RESID 48 (T): -2.814 ----- -0.251 -0.716 0.542 0.211 RESID 49 (F): -2.388 ----- -0.470 -1.323 -0.549 0.333 RESID 50 (T): 1.934 ----- -0.646 2.531 4.287 0.096 RESID 51 (Y): -1.139 ----- -0.734 1.161 3.493 0.445 RESID 52 (M): 3.667 ----- 0.070 -4.139 -4.680 -0.834 RESID 53 (F): -3.088 ----- 0.202 0.738 -1.446 -0.741 RESID 54 (A): -2.821 ----- -0.285 -2.179 4.314 0.320 RESID 55 (D): -2.031 ----- -1.034 3.837 0.135 0.119 RESID 56 (K): -11.401 ----- 0.267 -1.404 -0.727 -0.088 RESID 57 (W): -4.685 ----- -1.257 -1.579 2.654 -1.587 RESID 58 (G): -0.962 ----- 0.204 0.011 ----- 0.604 RESID 59 (V): -6.062 ----- -1.238 -1.205 1.174 0.222 RESID 60 (E): 1.736 ----- 0.018 -1.990 1.458 0.774 RESID 61 (L): 1.604 ----- -0.791 -0.583 1.765 0.262 RESID 62 (V): 10.154 ----- -0.325 1.492 -0.286 0.880 RESID 63 (A): 2.186 ----- -1.372 -1.272 1.317 0.850 RESID 64 (A): -4.312 ----- -0.362 0.815 1.337 0.007 RESID 65 (T): 2.554 ----- -1.828 -0.978 3.098 0.607 RESID 66 (P): ----- ----- 1.209 0.878 0.227 ----- RESID 67 (F): 2.590 ----- 0.493 0.051 -0.057 0.285 RESID 68 (N): 2.676 ----- 1.672 0.508 -1.580 0.091 RESID 69 (H): 2.097 ----- 0.665 -0.810 -1.849 -0.105 RESID 70 (Q): -5.400 ----- 0.086 1.247 0.367 -0.268 RESID 71 (V): 1.310 ----- -0.014 -2.875 2.382 -0.221 RESID 72 (D): 2.894 ----- 0.223 0.429 1.740 0.168 RESID 73 (V): 1.253 ----- 0.595 0.356 -0.153 0.400 RESID 74 (K): 0.509 ----- 1.384 0.481 0.360 0.008 RESID 75 (G): -0.134 ----- 0.643 0.395 ----- -0.032 RESID 76 (L): -1.820 ----- -0.364 0.566 -0.500 -0.097 RESID 77 (G): -1.796 ----- -1.068 0.741 ----- -0.346 RESID 78 (P): ----- ----- 0.446 1.189 0.280 ----- RESID 79 (G): -2.429 ----- 0.370 0.913 ----- -0.323 RESID 80 (L): 0.280 ----- 0.453 0.360 -0.217 -0.082 RESID 81 (D): 0.948 ----- 0.939 0.832 -0.841 -0.007 RESID 82 (G): -3.924 ----- 0.328 0.790 ----- -0.097 RESID 83 (K): -0.738 ----- -0.018 0.201 0.147 -0.212 RESID 84 (L): 6.929 ----- 0.680 0.530 2.323 -0.221 RESID 85 (A): 1.949 ----- 0.131 1.328 0.906 0.244 RESID 86 (D): -6.105 ----- -0.676 0.873 0.748 -0.636 RESID 87 (I): 2.266 ----- -0.063 -2.373 1.811 0.403 RESID 88 (K): 5.087 ----- 0.306 0.446 -0.782 0.109 RESID 89 (Q): -1.261 ----- 0.301 -0.261 1.642 -0.465 RESID 90 (L): 0.628 ----- -1.131 -0.414 -0.311 0.420 RESID 92 (P): ----- ----- -2.903 0.916 -1.083 ----- RESID 93 (T): 1.554 ----- -2.087 0.279 1.986 -0.082 RESID 94 (L): 0.555 ----- 0.726 -0.942 1.653 0.268 RESID 95 (L): -1.645 ----- 1.298 1.042 -1.213 1.498 RESID 96 (L): 0.164 ----- 0.552 0.406 -2.338 -0.394 RESID 97 (Q): 1.525 ----- 0.614 0.980 4.339 0.369 RESID 98 (Y): 1.484 ----- -1.300 -1.626 -0.004 1.270 RESID 99 (Y): 2.248 ----- 0.849 -0.081 0.801 0.569 RESID 100 (P): ----- ----- 1.335 -0.422 0.022 ----- RESID 101 (M): -3.422 ----- 3.028 -0.695 -3.183 1.650 RESID 102 (G): 9.468 ----- 1.296 2.441 ----- 0.837 RESID 103 (G): -0.742 ----- 0.562 1.256 ----- 1.010 RESID 104 (T): -3.229 ----- 0.483 0.333 1.255 -0.451 RESID 105 (N): ----- ----- 0.554 -0.018 -0.611 ----- RESID 106 (S): -1.910 ----- 1.212 0.837 0.163 -0.050 RESID 107 (A): 5.750 ----- -1.638 0.453 -0.484 0.116 RESID 108 (F): -5.632 ----- -0.476 -0.346 0.830 -0.647 RESID 109 (Q): 1.807 ----- -1.343 -0.358 -0.765 0.132 RESID 110 (P): ----- ----- -0.699 -0.712 0.872 ----- RESID 111 (Y): 3.877 ----- 0.179 -0.478 0.132 0.550 RESID 112 (G): -3.412 ----- -1.432 0.422 ----- -0.489 RESID 113 (G): 0.875 ----- -1.248 0.489 ----- 1.181 RESID 114 (L): -4.658 ----- -0.467 0.372 3.389 -0.389 RESID 115 (G): -0.439 ----- -1.332 2.625 ----- 0.559 RESID 116 (V): -5.641 ----- 0.310 -0.745 1.840 0.928 RESID 117 (N): -2.978 ----- ----- -2.168 2.078 0.090 RESID 119 (T): ----- ----- -0.723 0.446 0.845 ----- RESID 120 (T): -4.032 ----- 0.394 -0.940 1.020 -0.767 RESID 121 (F): 1.419 ----- 2.104 1.690 -0.449 0.435 RESID 122 (F): ----- ----- 0.198 0.981 -0.769 ----- RESID 123 (D): -0.482 ----- 0.069 0.432 0.402 -0.647 RESID 124 (E): -1.801 ----- -0.673 -0.047 -0.565 -0.549 RESID 125 (D): 0.377 ----- -1.184 -1.837 0.592 -0.374 RESID 126 (L): 3.518 ----- -0.662 -0.596 -0.069 0.010 RESID 127 (A): 1.312 ----- 0.314 -0.540 0.093 0.189 RESID 128 (S): 0.457 ----- 1.867 1.543 0.510 -0.141 RESID 129 (N): 1.300 ----- 2.310 0.537 -1.806 0.639 RESID 130 (R): -0.140 ----- 2.073 0.168 0.535 -0.666 RESID 131 (K): -3.667 ----- 1.327 0.573 0.817 -0.471 RESID 132 (A): -1.187 ----- 1.873 1.024 -1.234 -0.252 RESID 133 (Q): -2.001 ----- 1.232 0.663 -0.767 -0.425 RESID 134 (G): -1.747 ----- 0.119 0.280 ----- -0.529 RESID 135 (F): -1.934 ----- 1.171 0.801 -1.248 -0.145 RESID 136 (S): -5.302 ----- 1.243 1.020 0.345 -0.362 RESID 137 (S): -4.070 ----- 0.671 0.752 -0.585 -0.437 RESID 138 (M): -0.707 ----- 0.184 0.436 -0.918 -0.247 RESID 139 (K): -3.617 ----- -0.173 0.217 0.028 -0.355 RESID 140 (L): 1.018 ----- 0.299 0.874 0.655 -0.343 RESID 141 (Q): 3.347 ----- 0.210 0.832 0.721 0.485 RESID 142 (D): 1.111 ----- 0.380 -0.140 0.019 -0.339 RESID 143 (S): 0.063 ----- -1.479 1.085 1.707 0.243 RESID 144 (W): 1.120 ----- -1.573 -2.213 1.107 0.083 RESID 145 (G): 1.777 ----- -0.634 0.176 ----- -0.280 RESID 148 (G): ----- ----- -1.774 -0.683 ----- ----- RESID 149 (E): 2.484 ----- -0.289 0.110 3.128 0.572 RESID 150 (L): 5.450 ----- -1.591 0.342 4.078 0.300 RESID 151 (G): 0.899 ----- -1.139 2.791 ----- -0.196 RESID 152 (F): -10.537 ----- -2.771 1.593 0.240 -0.900 RESID 153 (D): -6.407 ----- 1.470 -0.613 1.272 -0.351 RESID 154 (Y): -1.158 ----- 1.491 0.794 0.014 0.672 RESID 155 (M): -0.894 ----- -0.152 -1.617 -3.985 0.319 RESID 156 (L): 0.148 ----- 0.376 1.223 -0.157 0.212 RESID 157 (N): -1.862 ----- -3.640 -3.609 0.612 -0.065 RESID 158 (E): -7.283 ----- -0.499 1.440 -0.241 0.301 RESID 159 (H): -6.674 ----- -0.999 1.691 3.057 0.722 RESID 160 (A): 2.572 ----- 1.257 -2.011 3.097 0.518 RESID 161 (L): -2.014 ----- -1.035 0.330 -0.145 0.298 RESID 162 (F): -3.171 ----- -2.389 -0.647 2.433 -0.298 RESID 163 (N): -0.717 ----- -2.277 -0.653 6.503 -0.294 RESID 164 (M): -5.435 ----- -0.720 0.870 1.368 -1.544 RESID 165 (A): -8.237 ----- -0.996 1.708 0.537 -0.446 RESID 166 (V): 1.264 ----- -2.749 -0.747 -0.328 0.450 RESID 171 (I): ----- ----- 1.423 -0.574 -0.343 ----- RESID 172 (D): 0.556 ----- 0.881 0.422 -0.459 -0.071 RESID 173 (T): 2.630 ----- 0.503 1.031 -0.784 -0.260 RESID 174 (K): -1.139 ----- 0.135 0.611 -0.138 -0.486 RESID 175 (A): 0.986 ----- 0.547 0.541 0.720 0.123 RESID 176 (S): -2.290 ----- -1.086 -0.782 0.511 -0.530 RESID 177 (I): 2.120 ----- 0.609 1.074 1.800 0.163 RESID 178 (N): 2.916 ----- 3.517 0.802 2.239 -0.538 RESID 180 (P): ----- ----- 0.324 -0.904 0.304 ----- RESID 181 (S): 6.081 ----- 0.220 2.083 1.304 0.143 RESID 182 (A): 1.898 ----- -1.166 -1.190 0.180 0.073 RESID 183 (L): 2.776 ----- 0.425 1.139 -0.170 -0.325 RESID 184 (G): 1.234 ----- -0.508 0.842 ----- 0.300 RESID 185 (V): -0.673 ----- -0.155 -0.314 0.483 -0.524 RESID 186 (N): 5.587 ----- 0.733 0.537 0.500 0.232 RESID 187 (K): 1.477 ----- 2.284 0.385 -0.913 0.245 RESID 188 (T): -2.379 ----- -0.019 1.039 -0.621 -0.175 RESID 189 (K): 2.588 ----- -0.223 -0.317 0.008 -0.415 RESID 190 (V): 3.977 ----- 1.515 0.304 -1.443 0.686 RESID 191 (D): -2.599 ----- -0.143 -0.966 -0.707 -0.271 RESID 192 (V): 0.046 ----- 0.389 -0.343 -0.225 0.215 RESID 193 (D): 4.177 ----- -1.027 0.496 0.530 0.323 RESID 194 (V): 2.057 ----- -0.875 -1.776 1.680 0.163 RESID 195 (D): 4.154 ----- 0.374 0.568 -1.131 0.442 RESID 198 (V): ----- ----- 0.146 1.200 2.512 ----- RESID 199 (Y): 0.728 ----- -0.307 -0.767 -1.044 0.621 RESID 200 (M): 3.911 ----- -1.053 -0.501 3.833 0.691 RESID 201 (I): 0.649 ----- -0.857 0.414 0.117 -0.402 RESID 202 (G): 2.961 ----- -1.713 1.647 ----- 1.288 RESID 203 (F): -1.356 ----- -1.047 -0.085 1.309 0.850 RESID 204 (G): -1.285 ----- -0.585 2.346 ----- -0.114 RESID 205 (Y): 0.639 ----- -0.415 -0.313 1.430 0.278 RESID 206 (K): 0.866 ----- -0.764 -0.708 1.437 0.368 RESID 207 (F): 3.568 ----- -0.604 -0.245 0.140 1.189 RESID 208 (L): -1.254 ----- 0.073 0.123 0.770 0.317 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 180 Average Difference: 0.061 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 192 Average Difference: 0.004 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 193 Average Difference: -0.169 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.603 ppm Count: 170 Average Difference: -0.432 +/- 1.549 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 180 Average Difference: -0.076 +/- 0.517 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.548 0.762 RESID 3 (K): N 122.080 122.080 123.993 -1.913 RESID 3 (K): C 173.490 173.490 174.495 -1.005 RESID 3 (K): CA 55.050 55.050 55.673 -0.623 RESID 3 (K): CB 35.380 35.380 36.230 -0.850 RESID 3 (K): H 8.620 8.620 8.275 0.345 RESID 4 (A): N 120.860 120.860 124.121 -3.261 RESID 4 (A): C 178.190 178.190 178.501 -0.311 RESID 4 (A): CA 53.480 53.480 52.881 0.599 RESID 4 (A): CB 18.140 18.140 18.323 -0.183 RESID 4 (A): H 8.580 8.580 8.374 0.206 RESID 5 (G): N 112.890 112.890 112.501 0.389 RESID 5 (G): C 173.830 173.830 173.520 0.310 RESID 5 (G): CA 44.880 44.880 44.594 0.286 RESID 5 (G): H 9.210 9.210 8.536 0.674 RESID 6 (D): N 121.590 121.590 121.003 0.587 RESID 6 (D): C 174.380 174.380 174.468 -0.088 RESID 6 (D): CA 55.790 55.790 55.142 0.648 RESID 6 (D): CB 41.760 41.760 42.419 -0.659 RESID 6 (D): H 7.620 7.620 7.400 0.220 RESID 7 (F): N 120.860 120.860 124.608 -3.748 RESID 7 (F): C 174.050 174.050 173.922 0.128 RESID 7 (F): CA 56.110 56.110 57.684 -1.574 RESID 7 (F): CB 42.550 42.550 42.154 0.396 RESID 7 (F): H 8.250 8.250 7.862 0.388 RESID 8 (I): N 127.950 127.950 126.062 1.888 RESID 8 (I): C 174.000 174.000 174.286 -0.286 RESID 8 (I): CA 61.160 61.160 60.420 0.740 RESID 8 (I): CB 42.660 42.660 41.409 1.251 RESID 8 (I): H 9.230 9.230 7.948 1.282 RESID 9 (I): N 125.380 125.380 126.654 -1.274 RESID 9 (I): C 173.630 173.630 175.021 -1.391 RESID 9 (I): CA 59.600 59.600 60.589 -0.989 RESID 9 (I): CB 41.180 41.180 39.788 1.393 RESID 9 (I): H 8.580 8.580 8.940 -0.360 RESID 10 (R): N 124.950 124.950 122.962 1.988 RESID 10 (R): C 175.030 175.030 175.774 -0.744 RESID 10 (R): CA 53.920 53.920 54.610 -0.690 RESID 10 (R): CB 31.880 31.880 34.871 -2.991 RESID 10 (R): H 9.230 9.230 8.292 0.938 RESID 11 (G): N 105.650 105.650 109.453 -3.803 RESID 11 (G): C 172.090 172.090 172.937 -0.847 RESID 11 (G): CA 44.460 44.460 43.644 0.816 RESID 11 (G): H 8.780 8.780 7.860 0.920 RESID 12 (G): N 107.800 107.800 105.177 2.623 RESID 12 (G): C 171.460 171.460 171.889 -0.429 RESID 12 (G): CA 46.630 46.630 44.951 1.679 RESID 12 (G): H 8.510 8.510 7.305 1.205 RESID 13 (F): N 119.900 119.900 119.354 0.546 RESID 13 (F): C 174.190 174.190 173.559 0.631 RESID 13 (F): CA 56.340 56.340 57.437 -1.097 RESID 13 (F): CB 41.090 41.090 44.291 -3.201 RESID 13 (F): H 8.610 8.610 9.145 -0.535 RESID 14 (A): N 128.030 128.030 124.334 3.696 RESID 14 (A): C 176.560 176.560 176.855 -0.295 RESID 14 (A): CA 49.940 49.940 50.928 -0.988 RESID 14 (A): CB 20.360 20.360 21.652 -1.292 RESID 14 (A): H 9.220 9.220 8.881 0.339 RESID 15 (T): N 118.620 118.620 119.740 -1.120 RESID 15 (T): CA 61.440 61.440 61.590 -0.150 RESID 15 (T): CB 71.370 71.370 70.234 1.136 RESID 15 (T): H 9.220 9.220 8.427 0.793 RESID 18 (P): C 176.690 176.690 176.572 0.118 RESID 18 (P): CA 63.610 63.610 63.455 0.155 RESID 18 (P): CB 32.440 32.440 31.977 0.463 RESID 19 (D): N 120.320 120.320 120.262 0.058 RESID 19 (D): C 175.950 175.950 175.488 0.462 RESID 19 (D): CA 54.710 54.710 54.551 0.159 RESID 19 (D): CB 41.450 41.450 40.370 1.080 RESID 19 (D): H 8.330 8.330 8.438 -0.108 RESID 20 (D): N 121.990 121.990 121.599 0.391 RESID 20 (D): C 176.760 176.760 176.152 0.608 RESID 20 (D): CA 54.470 54.470 54.766 -0.296 RESID 20 (D): CB 41.310 41.310 41.449 -0.139 RESID 20 (D): H 8.240 8.240 8.550 -0.310 RESID 21 (S): N 117.050 117.050 115.154 1.896 RESID 21 (S): C 175.170 175.170 173.579 1.591 RESID 21 (S): CA 59.490 59.490 58.311 1.179 RESID 21 (S): CB 64.080 64.080 63.157 0.923 RESID 21 (S): H 8.360 8.360 7.878 0.482 RESID 22 (S): N 117.820 117.820 120.571 -2.751 RESID 22 (S): C 174.940 174.940 174.646 0.294 RESID 22 (S): CA 59.160 59.160 58.938 0.222 RESID 22 (S): CB 64.110 64.110 63.063 1.047 RESID 22 (S): H 8.310 8.310 8.638 -0.328 RESID 23 (S): N 117.660 117.660 115.769 1.891 RESID 23 (S): C 174.340 174.340 174.871 -0.531 RESID 23 (S): CA 59.050 59.050 58.047 1.003 RESID 23 (S): CB 64.210 64.210 63.641 0.569 RESID 23 (S): H 8.120 8.120 8.709 -0.589 RESID 24 (D): N 122.590 122.590 119.184 3.406 RESID 24 (D): C 176.250 176.250 174.688 1.562 RESID 24 (D): CA 54.910 54.910 55.719 -0.810 RESID 24 (D): CB 41.270 41.270 40.259 1.011 RESID 24 (D): H 8.230 8.230 8.665 -0.435 RESID 25 (I): N 120.650 120.650 116.924 3.726 RESID 25 (I): C 176.190 176.190 173.570 2.620 RESID 25 (I): CA 61.880 61.880 60.845 1.035 RESID 25 (I): CB 38.730 38.730 40.046 -1.316 RESID 25 (I): H 7.860 7.860 7.433 0.427 RESID 26 (K): N 124.420 124.420 127.739 -3.319 RESID 26 (K): C 176.640 176.640 176.581 0.059 RESID 26 (K): CA 56.520 56.520 54.897 1.623 RESID 26 (K): CB 32.890 32.890 33.815 -0.925 RESID 26 (K): H 8.140 8.140 8.246 -0.106 RESID 27 (L): N 123.120 123.120 122.966 0.154 RESID 27 (L): C 177.110 177.110 176.688 0.422 RESID 27 (L): CA 55.590 55.590 55.039 0.551 RESID 27 (L): CB 42.500 42.500 41.165 1.335 RESID 27 (L): H 8.080 8.080 8.694 -0.614 RESID 28 (D): N 120.850 120.850 122.058 -1.208 RESID 28 (D): C 176.960 176.960 177.612 -0.652 RESID 28 (D): CA 54.800 54.800 54.285 0.515 RESID 28 (D): CB 41.380 41.380 41.098 0.282 RESID 28 (D): H 8.180 8.180 8.290 -0.110 RESID 29 (G): N 109.800 109.800 106.390 3.410 RESID 29 (G): C 174.370 174.370 173.739 0.631 RESID 29 (G): CA 46.150 46.150 45.191 0.959 RESID 29 (G): H 8.230 8.230 8.529 -0.299 RESID 30 (A): N 123.880 123.880 122.634 1.246 RESID 30 (A): C 178.040 178.040 175.476 2.564 RESID 30 (A): CA 53.140 53.140 51.792 1.348 RESID 30 (A): CB 19.350 19.350 20.294 -0.944 RESID 30 (A): H 8.040 8.040 7.674 0.366 RESID 31 (K): N 119.800 119.800 123.524 -3.724 RESID 31 (K): C 176.770 176.770 176.430 0.340 RESID 31 (K): CA 56.870 56.870 55.461 1.409 RESID 31 (K): CB 32.980 32.980 32.737 0.243 RESID 31 (K): H 8.060 8.060 8.385 -0.325 RESID 32 (Q): N 120.930 120.930 120.649 0.281 RESID 32 (Q): C 176.000 176.000 174.676 1.324 RESID 32 (Q): CA 56.280 56.280 56.429 -0.149 RESID 32 (Q): CB 29.580 29.580 28.917 0.663 RESID 32 (Q): H 8.170 8.170 8.494 -0.324 RESID 33 (R): N 122.370 122.370 122.962 -0.592 RESID 33 (R): C 176.820 176.820 176.389 0.431 RESID 33 (R): CA 56.680 56.680 55.231 1.449 RESID 33 (R): CB 31.040 31.040 31.857 -0.817 RESID 33 (R): H 8.270 8.270 8.382 -0.112 RESID 34 (G): N 110.210 110.210 109.658 0.552 RESID 34 (G): C 174.280 174.280 173.763 0.517 RESID 34 (G): CA 45.770 45.770 44.743 1.027 RESID 34 (G): H 8.360 8.360 8.526 -0.166 RESID 35 (T): N 114.100 114.100 114.468 -0.368 RESID 35 (T): C 174.550 174.550 174.281 0.269 RESID 35 (T): CA 62.140 62.140 61.188 0.952 RESID 35 (T): CB 70.330 70.330 71.273 -0.943 RESID 35 (T): H 7.970 7.970 7.907 0.063 RESID 36 (K): N 123.850 123.850 120.818 3.032 RESID 36 (K): C 176.040 176.040 175.296 0.744 RESID 36 (K): CA 56.600 56.600 55.780 0.820 RESID 36 (K): CB 33.280 33.280 32.860 0.420 RESID 36 (K): H 8.230 8.230 8.331 -0.101 RESID 37 (A): N 125.650 125.650 122.686 2.964 RESID 37 (A): C 177.570 177.570 176.274 1.296 RESID 37 (A): CA 52.860 52.860 52.199 0.661 RESID 37 (A): CB 19.610 19.610 19.762 -0.152 RESID 37 (A): H 8.290 8.290 7.606 0.684 RESID 38 (T): N 113.350 113.350 115.517 -2.167 RESID 38 (T): C 174.540 174.540 174.581 -0.041 RESID 38 (T): CA 62.010 62.010 62.011 -0.001 RESID 38 (T): CB 70.350 70.350 68.519 1.831 RESID 38 (T): H 7.970 7.970 8.144 -0.174 RESID 39 (V): N 120.790 120.790 125.165 -4.375 RESID 39 (V): C 175.620 175.620 174.894 0.726 RESID 39 (V): CA 62.470 62.470 61.988 0.482 RESID 39 (V): CB 32.940 32.940 32.923 0.017 RESID 39 (V): H 8.020 8.020 8.296 -0.276 RESID 40 (D): N 123.690 123.690 127.307 -3.617 RESID 40 (D): C 176.190 176.190 176.324 -0.134 RESID 40 (D): CA 54.780 54.780 54.815 -0.035 RESID 40 (D): CB 41.590 41.590 40.958 0.632 RESID 40 (D): H 8.310 8.310 8.444 -0.134 RESID 41 (S): N 115.470 115.470 119.570 -4.100 RESID 41 (S): C 174.170 174.170 175.092 -0.922 RESID 41 (S): CA 59.000 59.000 59.794 -0.794 RESID 41 (S): CB 64.420 64.420 63.886 0.534 RESID 41 (S): H 8.130 8.130 8.353 -0.223 RESID 42 (D): N 122.430 122.430 123.308 -0.878 RESID 42 (D): C 175.740 175.740 175.964 -0.224 RESID 42 (D): CA 54.780 54.780 56.376 -1.596 RESID 42 (D): CB 41.620 41.620 40.207 1.413 RESID 42 (D): H 8.410 8.410 8.598 -0.188 RESID 43 (T): N 117.580 117.580 117.465 0.115 RESID 43 (T): C 173.630 173.630 173.566 0.064 RESID 43 (T): CA 63.120 63.120 63.239 -0.119 RESID 43 (T): CB 70.650 70.650 68.248 2.402 RESID 43 (T): H 8.010 8.010 7.965 0.045 RESID 44 (Q): N 125.420 125.420 124.367 1.053 RESID 44 (Q): C 174.080 174.080 174.127 -0.047 RESID 44 (Q): CA 55.110 55.110 55.236 -0.126 RESID 44 (Q): CB 31.570 31.570 32.820 -1.250 RESID 44 (Q): H 9.260 9.260 8.549 0.711 RESID 45 (L): N 124.190 124.190 126.052 -1.862 RESID 45 (L): C 175.970 175.970 176.076 -0.106 RESID 45 (L): CA 54.690 54.690 54.810 -0.120 RESID 45 (L): CB 42.270 42.270 42.299 -0.029 RESID 45 (L): H 8.550 8.550 8.123 0.427 RESID 46 (G): N 113.310 113.310 113.231 0.079 RESID 46 (G): C 171.180 171.180 173.064 -1.884 RESID 46 (G): CA 44.400 44.400 44.784 -0.384 RESID 46 (G): H 8.810 8.810 7.722 1.088 RESID 47 (L): N 123.890 123.890 127.617 -3.727 RESID 47 (L): C 175.400 175.400 174.721 0.679 RESID 47 (L): CA 53.750 53.750 54.213 -0.463 RESID 47 (L): CB 46.800 46.800 46.237 0.562 RESID 47 (L): H 8.590 8.590 8.611 -0.021 RESID 48 (T): N 111.210 111.210 113.435 -2.225 RESID 48 (T): C 172.520 172.520 173.046 -0.526 RESID 48 (T): CA 58.950 58.950 59.804 -0.855 RESID 48 (T): CB 72.360 72.360 71.482 0.878 RESID 48 (T): H 8.620 8.620 8.153 0.467 RESID 49 (F): N 118.810 118.810 122.468 -3.658 RESID 49 (F): C 174.700 174.700 175.888 -1.188 RESID 49 (F): CA 55.080 55.080 56.699 -1.619 RESID 49 (F): CB 42.360 42.360 40.824 1.536 RESID 49 (F): H 8.410 8.410 8.259 0.151 RESID 50 (T): N 121.230 121.230 120.666 0.564 RESID 50 (T): C 173.250 173.250 173.203 0.047 RESID 50 (T): CA 62.740 62.740 61.968 0.772 RESID 50 (T): CB 73.740 73.740 70.406 3.334 RESID 50 (T): H 9.330 9.330 9.032 0.298 RESID 51 (Y): N 126.010 126.010 127.319 -1.309 RESID 51 (Y): C 174.850 174.850 175.165 -0.315 RESID 51 (Y): CA 56.240 56.240 56.788 -0.548 RESID 51 (Y): CB 41.630 41.630 40.295 1.335 RESID 51 (Y): H 9.150 9.150 9.281 -0.131 RESID 52 (M): N 127.390 127.390 127.343 0.047 RESID 52 (M): C 174.490 174.490 174.262 0.228 RESID 52 (M): CA 52.450 52.450 56.817 -4.367 RESID 52 (M): CB 28.590 28.590 32.881 -4.291 RESID 52 (M): H 7.950 7.950 8.497 -0.547 RESID 53 (F): N 123.830 123.830 127.596 -3.766 RESID 53 (F): C 173.720 173.720 173.827 -0.107 RESID 53 (F): CA 57.110 57.110 56.976 0.134 RESID 53 (F): CB 39.420 39.420 41.326 -1.906 RESID 53 (F): H 7.720 7.720 8.277 -0.557 RESID 54 (A): N 125.650 125.650 128.073 -2.423 RESID 54 (A): C 175.020 175.020 175.411 -0.391 RESID 54 (A): CA 50.740 50.740 53.258 -2.518 RESID 54 (A): CB 22.700 22.700 18.800 3.900 RESID 54 (A): H 8.360 8.360 8.297 0.063 RESID 55 (D): N 118.790 118.790 121.401 -2.611 RESID 55 (D): C 174.780 174.780 175.937 -1.157 RESID 55 (D): CA 58.590 58.590 54.906 3.684 RESID 55 (D): CB 40.430 40.430 40.575 -0.145 RESID 55 (D): H 8.590 8.590 8.660 -0.070 RESID 56 (K): N 106.200 106.200 116.698 -10.498 RESID 56 (K): C 174.940 174.940 175.218 -0.278 RESID 56 (K): CA 55.260 55.260 56.770 -1.510 RESID 56 (K): CB 34.510 34.510 35.164 -0.654 RESID 56 (K): H 7.260 7.260 7.458 -0.198 RESID 57 (W): N 115.680 115.680 120.483 -4.803 RESID 57 (W): C 173.940 173.940 175.516 -1.576 RESID 57 (W): CA 55.410 55.410 56.716 -1.306 RESID 57 (W): CB 34.470 34.470 31.938 2.532 RESID 57 (W): H 6.570 6.570 8.011 -1.442 RESID 58 (G): N 107.610 107.610 107.423 0.187 RESID 58 (G): C 172.730 172.730 172.147 0.583 RESID 58 (G): CA 45.050 45.050 45.767 -0.717 RESID 58 (G): H 9.260 9.260 8.587 0.673 RESID 59 (V): N 118.130 118.130 124.813 -6.683 RESID 59 (V): C 173.000 173.000 174.334 -1.334 RESID 59 (V): CA 59.950 59.950 61.977 -2.027 RESID 59 (V): CB 35.170 35.170 33.425 1.746 RESID 59 (V): H 9.030 9.030 8.371 0.659 RESID 60 (E): N 127.900 127.900 128.277 -0.377 RESID 60 (E): C 174.470 174.470 174.892 -0.422 RESID 60 (E): CA 52.940 52.940 54.490 -1.550 RESID 60 (E): CB 35.100 35.100 33.825 1.275 RESID 60 (E): H 9.440 9.440 9.135 0.305 RESID 61 (L): N 127.410 127.410 124.928 2.482 RESID 61 (L): C 174.950 174.950 175.671 -0.721 RESID 61 (L): CA 53.390 53.390 53.829 -0.439 RESID 61 (L): CB 45.980 45.980 45.549 0.431 RESID 61 (L): H 8.740 8.740 8.316 0.424 RESID 62 (V): N 125.750 125.750 120.204 5.546 RESID 62 (V): C 173.960 173.960 174.943 -0.983 RESID 62 (V): CA 61.350 61.350 61.295 0.055 RESID 62 (V): CB 34.740 34.740 33.844 0.896 RESID 62 (V): H 8.790 8.790 7.837 0.953 RESID 63 (A): N 127.230 127.230 127.036 0.194 RESID 63 (A): C 173.930 173.930 174.694 -0.764 RESID 63 (A): CA 51.140 51.140 52.031 -0.891 RESID 63 (A): CB 22.500 22.500 21.931 0.569 RESID 63 (A): H 8.740 8.740 8.533 0.207 RESID 64 (A): N 120.410 120.410 124.309 -3.899 RESID 64 (A): C 176.770 176.770 176.270 0.500 RESID 64 (A): CA 51.420 51.420 50.364 1.056 RESID 64 (A): CB 22.590 22.590 23.029 -0.439 RESID 64 (A): H 8.290 8.290 8.198 0.092 RESID 65 (T): N 116.130 116.130 110.814 5.316 RESID 65 (T): C 171.220 171.220 172.627 -1.407 RESID 65 (T): CA 58.860 58.860 59.106 -0.246 RESID 65 (T): CB 72.020 72.020 69.129 2.891 RESID 65 (T): H 8.760 8.760 7.902 0.858 RESID 66 (P): C 176.720 176.720 176.608 0.112 RESID 66 (P): CA 63.610 63.610 62.123 1.487 RESID 66 (P): CB 32.550 32.550 29.904 2.646 RESID 67 (F): N 120.360 120.360 118.872 1.488 RESID 67 (F): C 175.480 175.480 174.607 0.873 RESID 67 (F): CA 58.840 58.840 59.670 -0.830 RESID 67 (F): CB 40.170 40.170 37.973 2.197 RESID 67 (F): H 8.590 8.590 8.084 0.506 RESID 68 (N): N 119.030 119.030 118.923 0.107 RESID 68 (N): C 174.740 174.740 175.394 -0.654 RESID 68 (N): CA 53.430 53.430 52.315 1.115 RESID 68 (N): CB 39.420 39.420 39.874 -0.454 RESID 68 (N): H 8.340 8.340 8.593 -0.253 RESID 69 (H): N 119.590 119.590 119.795 -0.205 RESID 69 (H): C 174.370 174.370 174.611 -0.241 RESID 69 (H): CA 55.950 55.950 55.037 0.913 RESID 69 (H): CB 29.960 29.960 28.559 1.401 RESID 69 (H): H 8.350 8.350 8.794 -0.444 RESID 70 (Q): N 121.980 121.980 122.193 -0.213 RESID 70 (Q): C 175.740 175.740 174.742 0.998 RESID 70 (Q): CA 56.340 56.340 55.505 0.835 RESID 70 (Q): CB 29.660 29.660 31.575 -1.915 RESID 70 (Q): H 8.350 8.350 8.021 0.329 RESID 71 (V): N 120.530 120.530 118.767 1.763 RESID 71 (V): C 175.500 175.500 175.182 0.318 RESID 71 (V): CA 62.540 62.540 61.775 0.765 RESID 71 (V): CB 33.090 33.090 32.947 0.143 RESID 71 (V): H 8.020 8.020 8.183 -0.163 RESID 72 (D): N 123.910 123.910 123.499 0.411 RESID 72 (D): C 176.300 176.300 175.825 0.475 RESID 72 (D): CA 54.340 54.340 53.504 0.836 RESID 72 (D): CB 41.480 41.480 43.331 -1.851 RESID 72 (D): H 8.280 8.280 8.151 0.129 RESID 73 (V): N 120.580 120.580 117.469 3.111 RESID 73 (V): C 176.350 176.350 174.723 1.627 RESID 73 (V): CA 62.970 62.970 61.965 1.005 RESID 73 (V): CB 32.550 32.550 32.680 -0.130 RESID 73 (V): H 7.960 7.960 8.322 -0.362 RESID 74 (K): N 123.620 123.620 120.405 3.215 RESID 74 (K): C 177.130 177.130 176.476 0.654 RESID 74 (K): CA 57.060 57.060 56.348 0.712 RESID 74 (K): CB 32.860 32.860 34.187 -1.327 RESID 74 (K): H 8.230 8.230 7.584 0.646 RESID 75 (G): N 109.370 109.370 110.686 -1.316 RESID 75 (G): C 174.030 174.030 174.687 -0.657 RESID 75 (G): CA 45.800 45.800 45.760 0.040 RESID 75 (G): H 8.160 8.160 8.311 -0.151 RESID 76 (L): N 121.660 121.660 122.207 -0.547 RESID 76 (L): C 177.410 177.410 175.908 1.502 RESID 76 (L): CA 55.410 55.410 55.037 0.373 RESID 76 (L): CB 42.790 42.790 43.162 -0.372 RESID 76 (L): H 8.030 8.030 7.610 0.420 RESID 77 (G): N 109.330 109.330 112.515 -3.185 RESID 77 (G): C 171.800 171.800 172.222 -0.422 RESID 77 (G): CA 44.990 44.990 45.388 -0.398 RESID 77 (G): H 8.100 8.100 8.110 -0.010 RESID 78 (P): C 177.740 177.740 176.351 1.389 RESID 78 (P): CA 63.890 63.890 62.985 0.905 RESID 78 (P): CB 32.170 32.170 31.726 0.444 RESID 79 (G): N 109.530 109.530 111.397 -1.867 RESID 79 (G): C 174.460 174.460 174.088 0.372 RESID 79 (G): CA 45.780 45.780 45.042 0.738 RESID 79 (G): H 8.410 8.410 8.316 0.094 RESID 80 (L): N 121.880 121.880 121.789 0.091 RESID 80 (L): C 177.100 177.100 177.789 -0.689 RESID 80 (L): CA 55.720 55.720 56.338 -0.618 RESID 80 (L): CB 42.580 42.580 42.285 0.295 RESID 80 (L): H 8.010 8.010 8.298 -0.288 RESID 81 (D): N 119.990 119.990 119.341 0.649 RESID 81 (D): C 176.880 176.880 176.567 0.313 RESID 81 (D): CA 54.770 54.770 54.498 0.272 RESID 81 (D): CB 41.390 41.390 41.457 -0.067 RESID 81 (D): H 8.220 8.220 8.207 0.013 RESID 82 (G): N 109.270 109.270 106.836 2.434 RESID 82 (G): C 174.190 174.190 174.385 -0.195 RESID 82 (G): CA 45.990 45.990 44.922 1.068 RESID 82 (G): H 8.170 8.170 8.635 -0.465 RESID 83 (K): N 121.000 121.000 120.253 0.747 RESID 83 (K): C 176.610 176.610 176.988 -0.378 RESID 83 (K): CA 56.620 56.620 57.742 -1.122 RESID 83 (K): CB 33.020 33.020 32.862 0.158 RESID 83 (K): H 7.970 7.970 8.356 -0.386 RESID 84 (L): N 123.120 123.120 119.716 3.404 RESID 84 (L): C 176.920 176.920 175.997 0.923 RESID 84 (L): CA 55.550 55.550 54.617 0.933 RESID 84 (L): CB 42.430 42.430 42.368 0.062 RESID 84 (L): H 8.130 8.130 8.115 0.015 RESID 85 (A): N 123.930 123.930 123.375 0.555 RESID 85 (A): C 177.060 177.060 176.267 0.793 RESID 85 (A): CA 52.790 52.790 51.658 1.131 RESID 85 (A): CB 19.670 19.670 19.462 0.208 RESID 85 (A): H 8.040 8.040 7.497 0.543 RESID 86 (D): N 119.760 119.760 120.873 -1.113 RESID 86 (D): C 175.820 175.820 175.286 0.534 RESID 86 (D): CA 54.520 54.520 53.385 1.135 RESID 86 (D): CB 41.390 41.390 44.489 -3.099 RESID 86 (D): H 8.110 8.110 8.102 0.008 RESID 87 (I): N 120.620 120.620 117.892 2.728 RESID 87 (I): C 175.740 175.740 174.837 0.903 RESID 87 (I): CA 61.160 61.160 61.042 0.118 RESID 87 (I): CB 39.260 39.260 38.913 0.347 RESID 87 (I): H 7.800 7.800 8.237 -0.437 RESID 88 (K): N 125.820 125.820 125.021 0.799 RESID 88 (K): C 175.340 175.340 175.857 -0.517 RESID 88 (K): CA 56.300 56.300 55.733 0.567 RESID 88 (K): CB 32.900 32.900 35.305 -2.405 RESID 88 (K): H 8.250 8.250 8.367 -0.117 RESID 89 (Q): N 121.750 121.750 122.462 -0.712 RESID 89 (Q): C 175.000 175.000 174.592 0.408 RESID 89 (Q): CA 55.210 55.210 55.331 -0.121 RESID 89 (Q): CB 30.570 30.570 29.997 0.573 RESID 89 (Q): H 8.000 8.000 8.553 -0.553 RESID 90 (L): N 126.660 126.660 126.643 0.017 RESID 90 (L): C 174.240 174.240 175.131 -0.891 RESID 90 (L): CA 52.720 52.720 52.569 0.151 RESID 90 (L): CB 42.350 42.350 42.956 -0.606 RESID 90 (L): H 8.630 8.630 8.596 0.034 RESID 92 (P): C 173.900 173.900 175.982 -2.082 RESID 92 (P): CA 63.320 63.320 62.855 0.465 RESID 92 (P): CB 31.920 31.920 32.194 -0.275 RESID 93 (T): N 119.770 119.770 115.641 4.129 RESID 93 (T): C 171.360 171.360 173.055 -1.695 RESID 93 (T): CA 62.610 62.610 61.859 0.751 RESID 93 (T): CB 72.680 72.680 71.116 1.564 RESID 93 (T): H 8.290 8.290 8.183 0.107 RESID 94 (L): N 128.880 128.880 126.316 2.564 RESID 94 (L): C 175.130 175.130 174.833 0.297 RESID 94 (L): CA 53.520 53.520 54.874 -1.354 RESID 94 (L): CB 46.140 46.140 43.943 2.197 RESID 94 (L): H 8.680 8.680 8.982 -0.302 RESID 95 (L): N 123.630 123.630 125.488 -1.858 RESID 95 (L): C 175.540 175.540 174.352 1.188 RESID 95 (L): CA 55.190 55.190 53.796 1.394 RESID 95 (L): CB 45.300 45.300 46.155 -0.855 RESID 95 (L): H 9.580 9.580 8.986 0.594 RESID 96 (L): N 123.150 123.150 127.443 -4.293 RESID 96 (L): C 174.960 174.960 175.066 -0.106 RESID 96 (L): CA 54.420 54.420 54.915 -0.495 RESID 96 (L): CB 44.560 44.560 43.030 1.530 RESID 96 (L): H 8.770 8.770 9.143 -0.373 RESID 97 (Q): N 121.290 121.290 126.231 -4.941 RESID 97 (Q): C 174.380 174.380 174.231 0.149 RESID 97 (Q): CA 54.740 54.740 53.517 1.223 RESID 97 (Q): CB 36.600 36.600 31.991 4.609 RESID 97 (Q): H 9.480 9.480 8.965 0.515 RESID 98 (Y): N 122.250 122.250 119.081 3.169 RESID 98 (Y): C 173.460 173.460 173.407 0.053 RESID 98 (Y): CA 55.160 55.160 55.236 -0.076 RESID 98 (Y): CB 42.420 42.420 40.492 1.928 RESID 98 (Y): H 9.010 9.010 8.670 0.340 RESID 99 (Y): N 126.860 126.860 122.092 4.768 RESID 99 (Y): C 175.380 175.380 175.535 -0.155 RESID 99 (Y): CA 54.220 54.220 56.367 -2.147 RESID 99 (Y): CB 38.890 38.890 38.034 0.856 RESID 99 (Y): H 8.300 8.300 7.941 0.359 RESID 100 (P): C 178.330 178.330 176.803 1.527 RESID 100 (P): CA 64.750 64.750 64.733 0.017 RESID 100 (P): CB 32.130 32.130 32.153 -0.023 RESID 101 (M): N 114.520 114.520 117.705 -3.185 RESID 101 (M): C 178.240 178.240 175.249 2.991 RESID 101 (M): CA 53.500 53.500 54.421 -0.921 RESID 101 (M): CB 30.160 30.160 33.953 -3.793 RESID 101 (M): H 9.390 9.390 7.854 1.536 RESID 102 (G): N 117.500 117.500 107.546 9.954 RESID 102 (G): C 175.690 175.690 173.972 1.718 RESID 102 (G): CA 46.760 46.760 45.025 1.736 RESID 102 (G): H 8.640 8.640 7.864 0.776 RESID 103 (G): N 111.030 111.030 110.230 0.800 RESID 103 (G): C 174.070 174.070 173.711 0.359 RESID 103 (G): CA 46.140 46.140 44.562 1.578 RESID 103 (G): H 9.390 9.390 8.263 1.127 RESID 104 (T): N 109.290 109.290 112.369 -3.079 RESID 104 (T): C 174.290 174.290 173.812 0.478 RESID 104 (T): CA 60.900 60.900 60.178 0.722 RESID 104 (T): CB 72.070 72.070 69.874 2.196 RESID 104 (T): H 7.290 7.290 7.443 -0.153 RESID 105 (N): C 175.050 175.050 174.237 0.813 RESID 105 (N): CA 52.880 52.880 52.883 -0.003 RESID 105 (N): CB 38.260 38.260 38.749 -0.489 RESID 106 (S): N 113.000 113.000 115.890 -2.890 RESID 106 (S): C 176.000 176.000 174.259 1.741 RESID 106 (S): CA 58.700 58.700 58.196 0.504 RESID 106 (S): CB 64.540 64.540 64.152 0.388 RESID 106 (S): H 7.450 7.450 7.296 0.154 RESID 107 (A): N 132.220 132.220 122.733 9.487 RESID 107 (A): C 176.610 176.610 176.946 -0.336 RESID 107 (A): CA 54.380 54.380 53.062 1.318 RESID 107 (A): CB 18.690 18.690 19.654 -0.964 RESID 107 (A): H 8.870 8.870 8.392 0.478 RESID 108 (F): N 116.050 116.050 116.699 -0.649 RESID 108 (F): C 174.270 174.270 174.878 -0.608 RESID 108 (F): CA 56.140 56.140 55.870 0.270 RESID 108 (F): CB 40.520 40.520 39.312 1.208 RESID 108 (F): H 7.550 7.550 7.365 0.185 RESID 109 (Q): N 128.260 128.260 125.956 2.304 RESID 109 (Q): C 172.300 172.300 174.058 -1.758 RESID 109 (Q): CA 52.310 52.310 53.291 -0.981 RESID 109 (Q): CB 29.050 29.050 30.805 -1.755 RESID 109 (Q): H 9.060 9.060 8.378 0.682 RESID 110 (P): C 175.020 175.020 176.070 -1.050 RESID 110 (P): CA 61.550 61.550 62.816 -1.266 RESID 110 (P): CB 33.280 33.280 32.072 1.208 RESID 111 (Y): N 115.730 115.730 119.213 -3.483 RESID 111 (Y): C 173.850 173.850 174.608 -0.758 RESID 111 (Y): CA 56.470 56.470 57.256 -0.786 RESID 111 (Y): CB 38.650 38.650 41.878 -3.228 RESID 111 (Y): H 8.500 8.500 8.133 0.367 RESID 112 (G): N 103.570 103.570 113.248 -9.678 RESID 112 (G): C 172.020 172.020 172.452 -0.432 RESID 112 (G): CA 43.950 43.950 43.664 0.286 RESID 112 (G): H 8.110 8.110 7.984 0.126 RESID 113 (G): N 108.510 108.510 112.526 -4.016 RESID 113 (G): C 171.540 171.540 172.197 -0.657 RESID 113 (G): CA 46.120 46.120 43.214 2.906 RESID 113 (G): H 9.080 9.080 8.204 0.876 RESID 114 (L): N 120.270 120.270 122.310 -2.040 RESID 114 (L): C 175.810 175.810 175.020 0.790 RESID 114 (L): CA 53.920 53.920 55.269 -1.349 RESID 114 (L): CB 47.940 47.940 47.353 0.587 RESID 114 (L): H 8.620 8.620 8.136 0.484 RESID 115 (G): N 110.620 110.620 111.329 -0.709 RESID 115 (G): C 171.560 171.560 173.084 -1.524 RESID 115 (G): CA 46.940 46.940 44.437 2.503 RESID 115 (G): H 9.000 9.000 9.097 -0.097 RESID 116 (V): N 113.600 113.600 119.742 -6.142 RESID 116 (V): C 174.120 174.120 173.982 0.138 RESID 116 (V): CA 58.970 58.970 60.201 -1.231 RESID 116 (V): CB 36.600 36.600 33.952 2.648 RESID 116 (V): H 8.680 8.680 7.609 1.071 RESID 117 (N): N 120.020 120.020 121.357 -1.337 RESID 117 (N): CA 52.190 52.190 52.335 -0.145 RESID 117 (N): CB 42.450 42.450 40.148 2.302 RESID 117 (N): H 8.840 8.840 8.307 0.533 RESID 119 (T): C 174.350 174.350 173.343 1.007 RESID 119 (T): CA 63.140 63.140 61.574 1.566 RESID 119 (T): CB 70.170 70.170 71.125 -0.955 RESID 120 (T): N 114.120 114.120 113.958 0.162 RESID 120 (T): C 174.220 174.220 172.725 1.495 RESID 120 (T): CA 61.900 61.900 61.852 0.048 RESID 120 (T): CB 70.140 70.140 69.957 0.183 RESID 120 (T): H 7.570 7.570 7.870 -0.300 RESID 121 (F): N 121.230 121.230 126.449 -5.219 RESID 121 (F): C 174.910 174.910 175.194 -0.284 RESID 121 (F): CA 58.720 58.720 58.219 0.501 RESID 121 (F): CB 40.470 40.470 38.299 2.171 RESID 121 (F): H 7.830 7.830 8.586 -0.756 RESID 122 (F): C 175.070 175.070 174.604 0.466 RESID 122 (F): CA 57.890 57.890 59.286 -1.396 RESID 122 (F): CB 39.870 39.870 39.191 0.679 RESID 123 (D): N 122.170 122.170 119.315 2.855 RESID 123 (D): C 176.150 176.150 176.176 -0.026 RESID 123 (D): CA 54.530 54.530 53.794 0.736 RESID 123 (D): CB 41.830 41.830 42.081 -0.251 RESID 123 (D): H 7.950 7.950 8.204 -0.254 RESID 124 (E): N 122.690 122.690 119.545 3.145 RESID 124 (E): C 176.630 176.630 177.861 -1.231 RESID 124 (E): CA 57.620 57.620 58.800 -1.179 RESID 124 (E): CB 30.450 30.450 29.978 0.472 RESID 124 (E): H 8.340 8.340 8.709 -0.369 RESID 125 (D): N 121.280 121.280 119.351 1.929 RESID 125 (D): C 176.940 176.940 177.299 -0.359 RESID 125 (D): CA 55.180 55.180 56.736 -1.556 RESID 125 (D): CB 41.220 41.220 40.862 0.358 RESID 125 (D): H 8.310 8.310 8.354 -0.044 RESID 126 (L): N 122.830 122.830 117.671 5.159 RESID 126 (L): C 178.020 178.020 177.990 0.030 RESID 126 (L): CA 56.450 56.450 56.178 0.272 RESID 126 (L): CB 42.150 42.150 41.956 0.194 RESID 126 (L): H 8.010 8.010 7.604 0.406 RESID 127 (A): N 122.660 122.660 120.516 2.144 RESID 127 (A): C 178.600 178.600 177.451 1.149 RESID 127 (A): CA 53.780 53.780 53.884 -0.104 RESID 127 (A): CB 19.000 19.000 19.473 -0.473 RESID 127 (A): H 8.100 8.100 7.629 0.471 RESID 128 (S): N 113.740 113.740 109.997 3.743 RESID 128 (S): C 175.010 175.010 173.260 1.750 RESID 128 (S): CA 59.580 59.580 58.125 1.455 RESID 128 (S): CB 63.800 63.800 64.816 -1.016 RESID 128 (S): H 7.920 7.920 7.604 0.316 RESID 129 (N): N 120.300 120.300 120.767 -0.467 RESID 129 (N): C 175.590 175.590 175.228 0.362 RESID 129 (N): CA 54.180 54.180 52.370 1.810 RESID 129 (N): CB 38.900 38.900 38.384 0.516 RESID 129 (N): H 8.120 8.120 8.585 -0.465 RESID 130 (R): N 120.630 120.630 119.380 1.250 RESID 130 (R): C 176.720 176.720 175.307 1.413 RESID 130 (R): CA 57.240 57.240 56.631 0.609 RESID 130 (R): CB 30.500 30.500 29.578 0.922 RESID 130 (R): H 8.050 8.050 8.059 -0.009 RESID 131 (K): N 121.150 121.150 122.946 -1.796 RESID 131 (K): C 176.750 176.750 176.184 0.566 RESID 131 (K): CA 57.050 57.050 56.090 0.960 RESID 131 (K): CB 32.870 32.870 33.484 -0.614 RESID 131 (K): H 8.020 8.020 8.232 -0.212 RESID 132 (A): N 124.110 124.110 122.407 1.703 RESID 132 (A): C 177.680 177.680 176.366 1.314 RESID 132 (A): CA 53.070 53.070 51.482 1.588 RESID 132 (A): CB 19.250 19.250 20.770 -1.520 RESID 132 (A): H 8.010 8.010 8.159 -0.149 RESID 133 (Q): N 118.830 118.830 121.397 -2.567 RESID 133 (Q): C 176.380 176.380 175.744 0.636 RESID 133 (Q): CA 56.400 56.400 55.608 0.791 RESID 133 (Q): CB 29.670 29.670 29.445 0.225 RESID 133 (Q): H 8.070 8.070 8.554 -0.484 RESID 134 (G): N 109.400 109.400 110.624 -1.224 RESID 134 (G): C 174.060 174.060 173.242 0.818 RESID 134 (G): CA 45.690 45.690 45.087 0.603 RESID 134 (G): H 8.150 8.150 8.504 -0.354 RESID 135 (F): N 120.480 120.480 120.144 0.336 RESID 135 (F): C 176.000 176.000 174.917 1.083 RESID 135 (F): CA 58.370 58.370 58.471 -0.102 RESID 135 (F): CB 39.710 39.710 39.579 0.131 RESID 135 (F): H 8.060 8.060 8.552 -0.492 RESID 136 (S): N 116.740 116.740 115.796 0.944 RESID 136 (S): C 174.620 174.620 172.555 2.065 RESID 136 (S): CA 58.870 58.870 58.238 0.632 RESID 136 (S): CB 64.200 64.200 64.356 -0.156 RESID 136 (S): H 8.160 8.160 7.803 0.356 RESID 137 (S): N 117.650 117.650 116.723 0.927 RESID 137 (S): C 174.410 174.410 174.139 0.271 RESID 137 (S): CA 58.880 58.880 58.556 0.324 RESID 137 (S): CB 64.140 64.140 64.554 -0.414 RESID 137 (S): H 8.140 8.140 8.241 -0.101 RESID 138 (M): N 121.980 121.980 124.203 -2.223 RESID 138 (M): C 175.680 175.680 175.656 0.024 RESID 138 (M): CA 56.180 56.180 54.251 1.929 RESID 138 (M): CB 33.240 33.240 31.126 2.114 RESID 138 (M): H 8.110 8.110 8.728 -0.618 RESID 139 (K): N 122.110 122.110 122.336 -0.226 RESID 139 (K): C 176.220 176.220 176.373 -0.153 RESID 139 (K): CA 56.370 56.370 56.614 -0.244 RESID 139 (K): CB 33.220 33.220 31.254 1.966 RESID 139 (K): H 8.140 8.140 7.883 0.257 RESID 140 (L): N 123.860 123.860 125.197 -1.337 RESID 140 (L): C 177.100 177.100 174.826 2.274 RESID 140 (L): CA 55.710 55.710 54.929 0.780 RESID 140 (L): CB 42.460 42.460 43.016 -0.556 RESID 140 (L): H 8.140 8.140 8.078 0.062 RESID 141 (Q): N 120.350 120.350 119.336 1.014 RESID 141 (Q): C 175.170 175.170 174.957 0.213 RESID 141 (Q): CA 56.200 56.200 55.802 0.398 RESID 141 (Q): CB 29.950 29.950 30.453 -0.503 RESID 141 (Q): H 8.210 8.210 7.855 0.355 RESID 142 (D): N 120.950 120.950 126.325 -5.375 RESID 142 (D): C 175.840 175.840 176.207 -0.367 RESID 142 (D): CA 54.700 54.700 54.108 0.592 RESID 142 (D): CB 41.760 41.760 40.333 1.427 RESID 142 (D): H 8.120 8.120 8.922 -0.802 RESID 143 (S): N 114.880 114.880 114.078 0.802 RESID 143 (S): C 173.290 173.290 172.700 0.590 RESID 143 (S): CA 58.450 58.450 59.997 -1.547 RESID 143 (S): CB 64.760 64.760 62.791 1.969 RESID 143 (S): H 7.960 7.960 8.741 -0.781 RESID 144 (W): N 123.110 123.110 118.606 4.504 RESID 144 (W): C 175.880 175.880 175.815 0.065 RESID 144 (W): CA 56.420 56.420 57.011 -0.591 RESID 144 (W): CB 31.160 31.160 30.889 0.271 RESID 144 (W): H 8.080 8.080 7.658 0.422 RESID 145 (G): N 110.410 110.410 108.978 1.432 RESID 145 (G): C 172.870 172.870 175.177 -2.307 RESID 145 (G): CA 45.130 45.130 45.013 0.117 RESID 145 (G): H 8.660 8.660 8.837 -0.177 RESID 148 (G): C 171.800 171.800 173.088 -1.288 RESID 148 (G): CA 44.140 44.140 44.344 -0.204 RESID 149 (E): N 123.070 123.070 120.855 2.215 RESID 149 (E): C 174.210 174.210 174.345 -0.135 RESID 149 (E): CA 55.120 55.120 55.339 -0.219 RESID 149 (E): CB 37.410 37.410 34.201 3.209 RESID 149 (E): H 8.550 8.550 8.474 0.076 RESID 150 (L): N 126.130 126.130 123.108 3.022 RESID 150 (L): C 174.410 174.410 175.552 -1.142 RESID 150 (L): CA 54.260 54.260 54.003 0.257 RESID 150 (L): CB 47.510 47.510 44.653 2.857 RESID 150 (L): H 8.550 8.550 7.974 0.576 RESID 151 (G): N 109.500 109.500 109.825 -0.325 RESID 151 (G): C 170.610 170.610 172.328 -1.718 RESID 151 (G): CA 45.980 45.980 44.534 1.446 RESID 151 (G): H 8.090 8.090 8.090 0.000 RESID 152 (F): N 110.960 110.960 116.597 -5.637 RESID 152 (F): C 171.510 171.510 173.441 -1.931 RESID 152 (F): CA 58.170 58.170 57.577 0.593 RESID 152 (F): CB 41.690 41.690 43.632 -1.942 RESID 152 (F): H 8.380 8.380 8.049 0.331 RESID 153 (D): N 118.880 118.880 122.389 -3.509 RESID 153 (D): C 176.520 176.520 174.703 1.817 RESID 153 (D): CA 52.940 52.940 52.479 0.461 RESID 153 (D): CB 44.540 44.540 43.912 0.628 RESID 153 (D): H 7.970 7.970 8.477 -0.507 RESID 154 (Y): N 123.630 123.630 123.755 -0.125 RESID 154 (Y): C 175.610 175.610 174.984 0.626 RESID 154 (Y): CA 57.310 57.310 57.308 0.002 RESID 154 (Y): CB 42.040 42.040 40.434 1.606 RESID 154 (Y): H 9.730 9.730 9.227 0.503 RESID 155 (M): N 126.190 126.190 125.196 0.994 RESID 155 (M): C 174.970 174.970 175.220 -0.250 RESID 155 (M): CA 54.720 54.720 55.840 -1.120 RESID 155 (M): CB 28.300 28.300 33.122 -4.822 RESID 155 (M): H 8.600 8.600 9.250 -0.650 RESID 156 (L): N 125.290 125.290 125.471 -0.181 RESID 156 (L): C 177.680 177.680 177.472 0.208 RESID 156 (L): CA 56.040 56.040 54.859 1.181 RESID 156 (L): CB 43.040 43.040 43.321 -0.281 RESID 156 (L): H 9.190 9.190 8.712 0.478 RESID 157 (N): N 114.690 114.690 116.886 -2.196 RESID 157 (N): C 173.640 173.640 177.496 -3.856 RESID 157 (N): CA 52.650 52.650 56.158 -3.508 RESID 157 (N): CB 37.270 37.270 36.984 0.285 RESID 157 (N): H 8.060 8.060 8.173 -0.113 RESID 158 (E): N 114.530 114.530 119.744 -5.214 RESID 158 (E): C 176.090 176.090 177.188 -1.098 RESID 158 (E): CA 60.010 60.010 58.560 1.450 RESID 158 (E): CB 29.730 29.730 30.029 -0.299 RESID 158 (E): H 8.560 8.560 8.330 0.230 RESID 159 (H): N 110.480 110.480 117.684 -7.204 RESID 159 (H): C 173.130 173.130 174.311 -1.181 RESID 159 (H): CA 56.770 56.770 54.849 1.921 RESID 159 (H): CB 32.630 32.630 30.147 2.483 RESID 159 (H): H 8.190 8.190 7.787 0.403 RESID 160 (A): N 122.890 122.890 120.865 2.025 RESID 160 (A): C 176.200 176.200 175.133 1.067 RESID 160 (A): CA 51.730 51.730 53.631 -1.901 RESID 160 (A): CB 21.560 21.560 18.694 2.866 RESID 160 (A): H 8.400 8.400 7.770 0.630 RESID 161 (L): N 116.540 116.540 117.447 -0.907 RESID 161 (L): C 174.930 174.930 176.091 -1.161 RESID 161 (L): CA 54.280 54.280 53.922 0.358 RESID 161 (L): CB 45.640 45.640 44.522 1.118 RESID 161 (L): H 8.590 8.590 7.933 0.657 RESID 162 (F): N 121.780 121.780 120.113 1.667 RESID 162 (F): C 171.960 171.960 174.619 -2.659 RESID 162 (F): CA 56.420 56.420 57.192 -0.772 RESID 162 (F): CB 43.340 43.340 43.059 0.281 RESID 162 (F): H 9.180 9.180 9.420 -0.240 RESID 163 (N): N 127.850 127.850 120.996 6.854 RESID 163 (N): C 171.320 171.320 173.836 -2.516 RESID 163 (N): CA 52.340 52.340 52.239 0.101 RESID 163 (N): CB 46.410 46.410 42.207 4.203 RESID 163 (N): H 7.700 7.700 8.515 -0.815 RESID 164 (M): N 119.950 119.950 122.067 -2.117 RESID 164 (M): C 172.830 172.830 173.945 -1.115 RESID 164 (M): CA 55.180 55.180 54.357 0.823 RESID 164 (M): CB 37.770 37.770 38.570 -0.800 RESID 164 (M): H 7.070 7.070 8.809 -1.739 RESID 165 (A): N 120.600 120.600 121.782 -1.182 RESID 165 (A): C 174.240 174.240 174.596 -0.356 RESID 165 (A): CA 51.630 51.630 51.755 -0.125 RESID 165 (A): CB 22.330 22.330 22.399 -0.069 RESID 165 (A): H 8.290 8.290 8.982 -0.692 RESID 166 (V): N 117.900 117.900 119.572 -1.672 RESID 166 (V): C 172.950 172.950 175.414 -2.464 RESID 166 (V): CA 59.710 59.710 61.957 -2.247 RESID 166 (V): CB 35.290 35.290 35.698 -0.408 RESID 166 (V): H 8.720 8.720 8.766 -0.046 RESID 171 (I): C 175.750 175.750 174.681 1.069 RESID 171 (I): CA 61.720 61.720 62.132 -0.411 RESID 171 (I): CB 39.300 39.300 36.085 3.215 RESID 172 (D): N 124.070 124.070 125.042 -0.972 RESID 172 (D): C 176.590 176.590 176.277 0.313 RESID 172 (D): CA 54.460 54.460 52.940 1.520 RESID 172 (D): CB 41.410 41.410 43.453 -2.043 RESID 172 (D): H 8.460 8.460 8.246 0.214 RESID 173 (T): N 115.570 115.570 113.573 1.997 RESID 173 (T): C 175.030 175.030 173.749 1.281 RESID 173 (T): CA 62.680 62.680 63.125 -0.445 RESID 173 (T): CB 69.840 69.840 69.379 0.461 RESID 173 (T): H 8.080 8.080 8.147 -0.067 RESID 174 (K): N 122.680 122.680 127.813 -5.133 RESID 174 (K): C 176.340 176.340 176.321 0.019 RESID 174 (K): CA 56.820 56.820 55.906 0.914 RESID 174 (K): CB 32.790 32.790 31.943 0.847 RESID 174 (K): H 8.180 8.180 8.762 -0.582 RESID 175 (A): N 124.050 124.050 122.766 1.284 RESID 175 (A): C 177.550 177.550 176.324 1.226 RESID 175 (A): CA 52.840 52.840 52.817 0.023 RESID 175 (A): CB 19.580 19.580 17.487 2.093 RESID 175 (A): H 8.050 8.050 7.770 0.280 RESID 176 (S): N 114.920 114.920 113.717 1.203 RESID 176 (S): C 174.240 174.240 173.739 0.501 RESID 176 (S): CA 58.390 58.390 57.734 0.656 RESID 176 (S): CB 64.370 64.370 65.473 -1.103 RESID 176 (S): H 8.070 8.070 8.002 0.068 RESID 177 (I): N 121.650 121.650 122.949 -1.299 RESID 177 (I): C 174.990 174.990 175.954 -0.964 RESID 177 (I): CA 61.570 61.570 60.738 0.832 RESID 177 (I): CB 39.100 39.100 38.982 0.118 RESID 177 (I): H 7.960 7.960 8.182 -0.222 RESID 178 (N): N 127.040 127.040 121.606 5.434 RESID 178 (N): C 179.160 179.160 175.322 3.838 RESID 178 (N): CA 55.100 55.100 53.501 1.599 RESID 178 (N): CB 41.300 41.300 39.139 2.161 RESID 178 (N): H 7.850 7.850 8.508 -0.658 RESID 180 (P): C 177.520 177.520 176.349 1.171 RESID 180 (P): CA 63.980 63.980 62.638 1.342 RESID 180 (P): CB 32.190 32.190 33.045 -0.855 RESID 181 (S): N 115.600 115.600 119.533 -3.933 RESID 181 (S): C 174.710 174.710 175.019 -0.309 RESID 181 (S): CA 58.900 58.900 59.537 -0.637 RESID 181 (S): CB 64.070 64.070 63.541 0.529 RESID 181 (S): H 8.260 8.260 8.581 -0.321 RESID 182 (A): N 125.880 125.880 125.377 0.503 RESID 182 (A): C 177.560 177.560 176.342 1.218 RESID 182 (A): CA 53.090 53.090 51.129 1.961 RESID 182 (A): CB 19.310 19.310 19.243 0.067 RESID 182 (A): H 8.130 8.130 8.141 -0.011 RESID 183 (L): N 119.980 119.980 125.071 -5.091 RESID 183 (L): C 177.850 177.850 177.050 0.800 RESID 183 (L): CA 55.650 55.650 55.196 0.454 RESID 183 (L): CB 42.530 42.530 39.195 3.335 RESID 183 (L): H 7.940 7.940 8.999 -1.059 RESID 184 (G): N 109.250 109.250 112.840 -3.590 RESID 184 (G): C 174.250 174.250 173.257 0.993 RESID 184 (G): CA 45.830 45.830 45.484 0.346 RESID 184 (G): H 8.150 8.150 8.491 -0.341 RESID 185 (V): N 118.830 118.830 123.232 -4.402 RESID 185 (V): C 175.890 175.890 173.330 2.560 RESID 185 (V): CA 62.740 62.740 61.842 0.898 RESID 185 (V): CB 32.770 32.770 32.949 -0.179 RESID 185 (V): H 7.760 7.760 7.811 -0.051 RESID 186 (N): N 121.850 121.850 123.554 -1.704 RESID 186 (N): C 174.970 174.970 173.517 1.453 RESID 186 (N): CA 53.590 53.590 52.769 0.821 RESID 186 (N): CB 39.160 39.160 39.907 -0.747 RESID 186 (N): H 8.380 8.380 8.369 0.011 RESID 187 (K): N 122.120 122.120 118.936 3.184 RESID 187 (K): C 176.490 176.490 174.339 2.151 RESID 187 (K): CA 56.750 56.750 55.960 0.790 RESID 187 (K): CB 33.250 33.250 33.964 -0.714 RESID 187 (K): H 8.140 8.140 8.639 -0.499 RESID 188 (T): N 115.250 115.250 114.675 0.575 RESID 188 (T): C 174.250 174.250 174.231 0.019 RESID 188 (T): CA 62.360 62.360 61.583 0.777 RESID 188 (T): CB 70.280 70.280 70.025 0.255 RESID 188 (T): H 8.100 8.100 8.385 -0.285 RESID 189 (K): N 123.780 123.780 123.077 0.703 RESID 189 (K): C 176.090 176.090 175.601 0.489 RESID 189 (K): CA 56.590 56.590 55.903 0.687 RESID 189 (K): CB 33.350 33.350 33.497 -0.147 RESID 189 (K): H 8.110 8.110 8.516 -0.406 RESID 190 (V): N 120.920 120.920 124.592 -3.672 RESID 190 (V): C 175.590 175.590 175.685 -0.095 RESID 190 (V): CA 62.400 62.400 62.040 0.360 RESID 190 (V): CB 32.990 32.990 32.313 0.677 RESID 190 (V): H 8.040 8.040 8.499 -0.459 RESID 191 (D): N 123.790 123.790 129.981 -6.191 RESID 191 (D): C 175.750 175.750 174.887 0.863 RESID 191 (D): CA 54.650 54.650 54.153 0.498 RESID 191 (D): CB 41.450 41.450 41.028 0.422 RESID 191 (D): H 8.240 8.240 8.800 -0.560 RESID 192 (V): N 118.850 118.850 121.195 -2.345 RESID 192 (V): C 175.380 175.380 174.924 0.456 RESID 192 (V): CA 62.110 62.110 61.816 0.294 RESID 192 (V): CB 33.290 33.290 32.288 1.002 RESID 192 (V): H 7.860 7.860 7.872 -0.012 RESID 193 (D): N 124.190 124.190 120.788 3.402 RESID 193 (D): C 175.630 175.630 175.719 -0.089 RESID 193 (D): CA 54.540 54.540 54.604 -0.064 RESID 193 (D): CB 41.410 41.410 40.435 0.975 RESID 193 (D): H 8.310 8.310 8.411 -0.101 RESID 194 (V): N 119.580 119.580 115.762 3.818 RESID 194 (V): C 174.950 174.950 174.376 0.574 RESID 194 (V): CA 61.770 61.770 60.823 0.947 RESID 194 (V): CB 33.680 33.680 31.813 1.867 RESID 194 (V): H 7.890 7.890 7.409 0.481 RESID 195 (D): N 125.660 125.660 124.561 1.099 RESID 195 (D): C 174.290 174.290 174.701 -0.411 RESID 195 (D): CA 51.940 51.940 52.878 -0.938 RESID 195 (D): CB 40.950 40.950 41.077 -0.127 RESID 195 (D): H 8.410 8.410 7.848 0.562 RESID 198 (V): C 173.940 173.940 175.230 -1.290 RESID 198 (V): CA 61.270 61.270 61.466 -0.196 RESID 198 (V): CB 35.910 35.910 33.566 2.344 RESID 199 (Y): N 123.780 123.780 125.198 -1.418 RESID 199 (Y): C 174.150 174.150 175.374 -1.224 RESID 199 (Y): CA 56.220 56.220 57.051 -0.831 RESID 199 (Y): CB 41.660 41.660 41.505 0.154 RESID 199 (Y): H 8.540 8.540 8.220 0.320 RESID 200 (M): N 123.920 123.920 121.932 1.988 RESID 200 (M): C 173.810 173.810 174.637 -0.827 RESID 200 (M): CA 54.710 54.710 54.261 0.449 RESID 200 (M): CB 37.110 37.110 33.275 3.835 RESID 200 (M): H 9.130 9.130 8.449 0.681 RESID 201 (I): N 123.670 123.670 124.534 -0.864 RESID 201 (I): C 174.030 174.030 173.547 0.483 RESID 201 (I): CA 59.820 59.820 59.342 0.478 RESID 201 (I): CB 41.720 41.720 42.268 -0.548 RESID 201 (I): H 8.030 8.030 8.282 -0.252 RESID 202 (G): N 112.910 112.910 113.313 -0.403 RESID 202 (G): C 170.280 170.280 172.438 -2.158 RESID 202 (G): CA 46.800 46.800 44.325 2.475 RESID 202 (G): H 8.580 8.580 8.959 -0.379 RESID 203 (F): N 116.240 116.240 118.452 -2.212 RESID 203 (F): C 173.940 173.940 175.740 -1.800 RESID 203 (F): CA 55.890 55.890 56.750 -0.860 RESID 203 (F): CB 45.060 45.060 43.875 1.185 RESID 203 (F): H 8.620 8.620 8.581 0.039 RESID 204 (G): N 105.610 105.610 106.660 -1.050 RESID 204 (G): C 171.190 171.190 172.111 -0.921 RESID 204 (G): CA 46.720 46.720 44.840 1.880 RESID 204 (G): H 8.960 8.960 8.701 0.259 RESID 205 (Y): N 121.160 121.160 119.648 1.512 RESID 205 (Y): C 173.030 173.030 173.980 -0.950 RESID 205 (Y): CA 57.190 57.190 57.171 0.019 RESID 205 (Y): CB 44.400 44.400 43.282 1.118 RESID 205 (Y): H 9.380 9.380 8.853 0.527 RESID 206 (K): N 126.970 126.970 125.373 1.597 RESID 206 (K): C 174.210 174.210 175.264 -1.054 RESID 206 (K): CA 54.770 54.770 55.932 -1.162 RESID 206 (K): CB 34.440 34.440 33.191 1.249 RESID 206 (K): H 8.380 8.380 8.134 0.246 RESID 207 (F): N 126.330 126.330 125.853 0.477 RESID 207 (F): C 175.020 175.020 173.346 1.674 RESID 207 (F): CA 58.170 58.170 57.099 1.071 RESID 207 (F): CB 40.920 40.920 42.464 -1.544 RESID 207 (F): H 9.290 9.290 8.872 0.418 RESID 208 (L): N 122.740 122.740 123.181 -0.441 RESID 208 (L): C 176.510 176.510 174.891 1.619 RESID 208 (L): CA 54.910 54.910 53.175 1.735 RESID 208 (L): CB 43.830 43.830 44.413 -0.583 RESID 208 (L): H 8.310 8.310 7.790 0.520 N HA C CA CB H RESID 3 (K): -1.913 ----- -1.005 -0.623 -0.850 0.345 RESID 4 (A): -3.261 ----- -0.311 0.599 -0.183 0.206 RESID 5 (G): 0.389 ----- 0.310 0.286 ----- 0.674 RESID 6 (D): 0.587 ----- -0.088 0.648 -0.659 0.220 RESID 7 (F): -3.748 ----- 0.128 -1.574 0.396 0.388 RESID 8 (I): 1.888 ----- -0.286 0.740 1.251 1.282 RESID 9 (I): -1.274 ----- -1.391 -0.989 1.393 -0.360 RESID 10 (R): 1.988 ----- -0.744 -0.690 -2.991 0.938 RESID 11 (G): -3.803 ----- -0.847 0.816 ----- 0.920 RESID 12 (G): 2.623 ----- -0.429 1.679 ----- 1.205 RESID 13 (F): 0.546 ----- 0.631 -1.097 -3.201 -0.535 RESID 14 (A): 3.696 ----- -0.295 -0.988 -1.292 0.339 RESID 15 (T): -1.120 ----- ----- -0.150 1.136 0.793 RESID 18 (P): ----- ----- 0.118 0.155 0.463 ----- RESID 19 (D): 0.058 ----- 0.462 0.159 1.080 -0.108 RESID 20 (D): 0.391 ----- 0.608 -0.296 -0.139 -0.310 RESID 21 (S): 1.896 ----- 1.591 1.179 0.923 0.482 RESID 22 (S): -2.751 ----- 0.294 0.222 1.047 -0.328 RESID 23 (S): 1.891 ----- -0.531 1.003 0.569 -0.589 RESID 24 (D): 3.406 ----- 1.562 -0.810 1.011 -0.435 RESID 25 (I): 3.726 ----- 2.620 1.035 -1.316 0.427 RESID 26 (K): -3.319 ----- 0.059 1.623 -0.925 -0.106 RESID 27 (L): 0.154 ----- 0.422 0.551 1.335 -0.614 RESID 28 (D): -1.208 ----- -0.652 0.515 0.282 -0.110 RESID 29 (G): 3.410 ----- 0.631 0.959 ----- -0.299 RESID 30 (A): 1.246 ----- 2.564 1.348 -0.944 0.366 RESID 31 (K): -3.724 ----- 0.340 1.409 0.243 -0.325 RESID 32 (Q): 0.281 ----- 1.324 -0.149 0.663 -0.324 RESID 33 (R): -0.592 ----- 0.431 1.449 -0.817 -0.112 RESID 34 (G): 0.552 ----- 0.517 1.027 ----- -0.166 RESID 35 (T): -0.368 ----- 0.269 0.952 -0.943 0.063 RESID 36 (K): 3.032 ----- 0.744 0.820 0.420 -0.101 RESID 37 (A): 2.964 ----- 1.296 0.661 -0.152 0.684 RESID 38 (T): -2.167 ----- -0.041 -0.001 1.831 -0.174 RESID 39 (V): -4.375 ----- 0.726 0.482 0.017 -0.276 RESID 40 (D): -3.617 ----- -0.134 -0.035 0.632 -0.134 RESID 41 (S): -4.100 ----- -0.922 -0.794 0.534 -0.223 RESID 42 (D): -0.878 ----- -0.224 -1.596 1.413 -0.188 RESID 43 (T): 0.115 ----- 0.064 -0.119 2.402 0.045 RESID 44 (Q): 1.053 ----- -0.047 -0.126 -1.250 0.711 RESID 45 (L): -1.862 ----- -0.106 -0.120 -0.029 0.427 RESID 46 (G): 0.079 ----- -1.884 -0.384 ----- 1.088 RESID 47 (L): -3.727 ----- 0.679 -0.463 0.562 -0.021 RESID 48 (T): -2.225 ----- -0.526 -0.855 0.878 0.467 RESID 49 (F): -3.658 ----- -1.188 -1.619 1.536 0.151 RESID 50 (T): 0.564 ----- 0.047 0.772 3.334 0.298 RESID 51 (Y): -1.309 ----- -0.315 -0.548 1.335 -0.131 RESID 52 (M): 0.047 ----- 0.228 -4.367 -4.291 -0.547 RESID 53 (F): -3.766 ----- -0.107 0.134 -1.906 -0.557 RESID 54 (A): -2.423 ----- -0.391 -2.518 3.900 0.063 RESID 55 (D): -2.611 ----- -1.157 3.684 -0.145 -0.070 RESID 56 (K): -10.498 ----- -0.278 -1.510 -0.654 -0.198 RESID 57 (W): -4.803 ----- -1.576 -1.306 2.532 -1.442 RESID 58 (G): 0.187 ----- 0.583 -0.717 ----- 0.673 RESID 59 (V): -6.683 ----- -1.334 -2.027 1.746 0.659 RESID 60 (E): -0.377 ----- -0.422 -1.550 1.275 0.305 RESID 61 (L): 2.482 ----- -0.721 -0.439 0.431 0.424 RESID 62 (V): 5.546 ----- -0.983 0.055 0.896 0.953 RESID 63 (A): 0.194 ----- -0.764 -0.891 0.569 0.207 RESID 64 (A): -3.899 ----- 0.500 1.056 -0.439 0.092 RESID 65 (T): 5.316 ----- -1.407 -0.246 2.891 0.858 RESID 66 (P): ----- ----- 0.112 1.487 2.646 ----- RESID 67 (F): 1.488 ----- 0.873 -0.830 2.197 0.506 RESID 68 (N): 0.107 ----- -0.654 1.115 -0.454 -0.253 RESID 69 (H): -0.205 ----- -0.241 0.913 1.401 -0.444 RESID 70 (Q): -0.213 ----- 0.998 0.835 -1.915 0.329 RESID 71 (V): 1.763 ----- 0.318 0.765 0.143 -0.163 RESID 72 (D): 0.411 ----- 0.475 0.836 -1.851 0.129 RESID 73 (V): 3.111 ----- 1.627 1.005 -0.130 -0.362 RESID 74 (K): 3.215 ----- 0.654 0.712 -1.327 0.646 RESID 75 (G): -1.316 ----- -0.657 0.040 ----- -0.151 RESID 76 (L): -0.547 ----- 1.502 0.373 -0.372 0.420 RESID 77 (G): -3.185 ----- -0.422 -0.398 ----- -0.010 RESID 78 (P): ----- ----- 1.389 0.905 0.444 ----- RESID 79 (G): -1.867 ----- 0.372 0.738 ----- 0.094 RESID 80 (L): 0.091 ----- -0.689 -0.618 0.295 -0.288 RESID 81 (D): 0.649 ----- 0.313 0.272 -0.067 0.013 RESID 82 (G): 2.434 ----- -0.195 1.068 ----- -0.465 RESID 83 (K): 0.747 ----- -0.378 -1.122 0.158 -0.386 RESID 84 (L): 3.404 ----- 0.923 0.933 0.062 0.015 RESID 85 (A): 0.555 ----- 0.793 1.131 0.208 0.543 RESID 86 (D): -1.113 ----- 0.534 1.135 -3.099 0.008 RESID 87 (I): 2.728 ----- 0.903 0.118 0.347 -0.437 RESID 88 (K): 0.799 ----- -0.517 0.567 -2.405 -0.117 RESID 89 (Q): -0.712 ----- 0.408 -0.121 0.573 -0.553 RESID 90 (L): 0.017 ----- -0.891 0.151 -0.606 0.034 RESID 92 (P): ----- ----- -2.082 0.465 -0.275 ----- RESID 93 (T): 4.129 ----- -1.695 0.751 1.564 0.107 RESID 94 (L): 2.564 ----- 0.297 -1.354 2.197 -0.302 RESID 95 (L): -1.858 ----- 1.188 1.394 -0.855 0.594 RESID 96 (L): -4.293 ----- -0.106 -0.495 1.530 -0.373 RESID 97 (Q): -4.941 ----- 0.149 1.223 4.609 0.515 RESID 98 (Y): 3.169 ----- 0.053 -0.076 1.928 0.340 RESID 99 (Y): 4.768 ----- -0.155 -2.147 0.856 0.359 RESID 100 (P): ----- ----- 1.527 0.017 -0.023 ----- RESID 101 (M): -3.185 ----- 2.991 -0.921 -3.793 1.536 RESID 102 (G): 9.954 ----- 1.718 1.736 ----- 0.776 RESID 103 (G): 0.800 ----- 0.359 1.578 ----- 1.127 RESID 104 (T): -3.079 ----- 0.478 0.722 2.196 -0.153 RESID 105 (N): ----- ----- 0.813 -0.003 -0.489 ----- RESID 106 (S): -2.890 ----- 1.741 0.504 0.388 0.154 RESID 107 (A): 9.487 ----- -0.336 1.318 -0.964 0.478 RESID 108 (F): -0.649 ----- -0.608 0.270 1.208 0.185 RESID 109 (Q): 2.304 ----- -1.758 -0.981 -1.755 0.682 RESID 110 (P): ----- ----- -1.050 -1.266 1.208 ----- RESID 111 (Y): -3.483 ----- -0.758 -0.786 -3.228 0.367 RESID 112 (G): -9.678 ----- -0.432 0.286 ----- 0.126 RESID 113 (G): -4.016 ----- -0.657 2.906 ----- 0.876 RESID 114 (L): -2.040 ----- 0.790 -1.349 0.587 0.484 RESID 115 (G): -0.709 ----- -1.524 2.503 ----- -0.097 RESID 116 (V): -6.142 ----- 0.138 -1.231 2.648 1.071 RESID 117 (N): -1.337 ----- ----- -0.145 2.302 0.533 RESID 119 (T): ----- ----- 1.007 1.566 -0.955 ----- RESID 120 (T): 0.162 ----- 1.495 0.048 0.183 -0.300 RESID 121 (F): -5.219 ----- -0.284 0.501 2.171 -0.756 RESID 122 (F): ----- ----- 0.466 -1.396 0.679 ----- RESID 123 (D): 2.855 ----- -0.026 0.736 -0.251 -0.254 RESID 124 (E): 3.145 ----- -1.231 -1.179 0.472 -0.369 RESID 125 (D): 1.929 ----- -0.359 -1.556 0.358 -0.044 RESID 126 (L): 5.159 ----- 0.030 0.272 0.194 0.406 RESID 127 (A): 2.144 ----- 1.149 -0.104 -0.473 0.471 RESID 128 (S): 3.743 ----- 1.750 1.455 -1.016 0.316 RESID 129 (N): -0.467 ----- 0.362 1.810 0.516 -0.465 RESID 130 (R): 1.250 ----- 1.413 0.609 0.922 -0.009 RESID 131 (K): -1.796 ----- 0.566 0.960 -0.614 -0.212 RESID 132 (A): 1.703 ----- 1.314 1.588 -1.520 -0.149 RESID 133 (Q): -2.567 ----- 0.636 0.791 0.225 -0.484 RESID 134 (G): -1.224 ----- 0.818 0.603 ----- -0.354 RESID 135 (F): 0.336 ----- 1.083 -0.102 0.131 -0.492 RESID 136 (S): 0.944 ----- 2.065 0.632 -0.156 0.356 RESID 137 (S): 0.927 ----- 0.271 0.324 -0.414 -0.101 RESID 138 (M): -2.223 ----- 0.024 1.929 2.114 -0.618 RESID 139 (K): -0.226 ----- -0.153 -0.244 1.966 0.257 RESID 140 (L): -1.337 ----- 2.274 0.780 -0.556 0.062 RESID 141 (Q): 1.014 ----- 0.213 0.398 -0.503 0.355 RESID 142 (D): -5.375 ----- -0.367 0.592 1.427 -0.802 RESID 143 (S): 0.802 ----- 0.590 -1.547 1.969 -0.781 RESID 144 (W): 4.504 ----- 0.065 -0.591 0.271 0.422 RESID 145 (G): 1.432 ----- -2.307 0.117 ----- -0.177 RESID 148 (G): ----- ----- -1.288 -0.204 ----- ----- RESID 149 (E): 2.215 ----- -0.135 -0.219 3.209 0.076 RESID 150 (L): 3.022 ----- -1.142 0.257 2.857 0.576 RESID 151 (G): -0.325 ----- -1.718 1.446 ----- 0.000 RESID 152 (F): -5.637 ----- -1.931 0.593 -1.942 0.331 RESID 153 (D): -3.509 ----- 1.817 0.461 0.628 -0.507 RESID 154 (Y): -0.125 ----- 0.626 0.002 1.606 0.503 RESID 155 (M): 0.994 ----- -0.250 -1.120 -4.822 -0.650 RESID 156 (L): -0.181 ----- 0.208 1.181 -0.281 0.478 RESID 157 (N): -2.196 ----- -3.856 -3.508 0.285 -0.113 RESID 158 (E): -5.214 ----- -1.098 1.450 -0.299 0.230 RESID 159 (H): -7.204 ----- -1.181 1.921 2.483 0.403 RESID 160 (A): 2.025 ----- 1.067 -1.901 2.866 0.630 RESID 161 (L): -0.907 ----- -1.161 0.358 1.118 0.657 RESID 162 (F): 1.667 ----- -2.659 -0.772 0.281 -0.240 RESID 163 (N): 6.854 ----- -2.516 0.101 4.203 -0.815 RESID 164 (M): -2.117 ----- -1.115 0.823 -0.800 -1.739 RESID 165 (A): -1.182 ----- -0.356 -0.125 -0.069 -0.692 RESID 166 (V): -1.672 ----- -2.464 -2.247 -0.408 -0.046 RESID 171 (I): ----- ----- 1.069 -0.411 3.215 ----- RESID 172 (D): -0.972 ----- 0.313 1.520 -2.043 0.214 RESID 173 (T): 1.997 ----- 1.281 -0.445 0.461 -0.067 RESID 174 (K): -5.133 ----- 0.019 0.914 0.847 -0.582 RESID 175 (A): 1.284 ----- 1.226 0.023 2.093 0.280 RESID 176 (S): 1.203 ----- 0.501 0.656 -1.103 0.068 RESID 177 (I): -1.299 ----- -0.964 0.832 0.118 -0.222 RESID 178 (N): 5.434 ----- 3.838 1.599 2.161 -0.658 RESID 180 (P): ----- ----- 1.171 1.342 -0.855 ----- RESID 181 (S): -3.933 ----- -0.309 -0.637 0.529 -0.321 RESID 182 (A): 0.503 ----- 1.218 1.961 0.067 -0.011 RESID 183 (L): -5.091 ----- 0.800 0.454 3.335 -1.059 RESID 184 (G): -3.590 ----- 0.993 0.346 ----- -0.341 RESID 185 (V): -4.402 ----- 2.560 0.898 -0.179 -0.051 RESID 186 (N): -1.704 ----- 1.453 0.821 -0.747 0.011 RESID 187 (K): 3.184 ----- 2.151 0.790 -0.714 -0.499 RESID 188 (T): 0.575 ----- 0.019 0.777 0.255 -0.285 RESID 189 (K): 0.703 ----- 0.489 0.687 -0.147 -0.406 RESID 190 (V): -3.672 ----- -0.095 0.360 0.677 -0.459 RESID 191 (D): -6.191 ----- 0.863 0.498 0.422 -0.560 RESID 192 (V): -2.345 ----- 0.456 0.294 1.002 -0.012 RESID 193 (D): 3.402 ----- -0.089 -0.064 0.975 -0.101 RESID 194 (V): 3.818 ----- 0.574 0.947 1.867 0.481 RESID 195 (D): 1.099 ----- -0.411 -0.938 -0.127 0.562 RESID 198 (V): ----- ----- -1.290 -0.196 2.344 ----- RESID 199 (Y): -1.418 ----- -1.224 -0.831 0.154 0.320 RESID 200 (M): 1.988 ----- -0.827 0.449 3.835 0.681 RESID 201 (I): -0.864 ----- 0.483 0.478 -0.548 -0.252 RESID 202 (G): -0.403 ----- -2.158 2.475 ----- -0.379 RESID 203 (F): -2.212 ----- -1.800 -0.860 1.185 0.039 RESID 204 (G): -1.050 ----- -0.921 1.880 ----- 0.259 RESID 205 (Y): 1.512 ----- -0.950 0.019 1.118 0.527 RESID 206 (K): 1.597 ----- -1.054 -1.162 1.249 0.246 RESID 207 (F): 0.477 ----- 1.674 1.071 -1.544 0.418 RESID 208 (L): -0.441 ----- 1.619 1.735 -0.583 0.520 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 180 Average Difference: 0.313 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 192 Average Difference: -0.075 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 193 Average Difference: -0.203 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 170 Average Difference: -0.372 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 180 Average Difference: -0.057 +/- 0.501 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 173.815 1.495 RESID 3 (K): N 122.080 122.080 120.991 1.089 RESID 3 (K): C 173.490 173.490 174.236 -0.746 RESID 3 (K): CA 55.050 55.050 55.636 -0.586 RESID 3 (K): CB 35.380 35.380 35.033 0.347 RESID 3 (K): H 8.620 8.620 8.335 0.285 RESID 4 (A): N 120.860 120.860 124.351 -3.491 RESID 4 (A): C 178.190 178.190 177.662 0.528 RESID 4 (A): CA 53.480 53.480 52.100 1.380 RESID 4 (A): CB 18.140 18.140 17.744 0.396 RESID 4 (A): H 8.580 8.580 8.328 0.252 RESID 5 (G): N 112.890 112.890 113.723 -0.833 RESID 5 (G): C 173.830 173.830 173.338 0.492 RESID 5 (G): CA 44.880 44.880 44.435 0.445 RESID 5 (G): H 9.210 9.210 8.312 0.898 RESID 6 (D): N 121.590 121.590 121.397 0.193 RESID 6 (D): C 174.380 174.380 175.082 -0.702 RESID 6 (D): CA 55.790 55.790 55.049 0.741 RESID 6 (D): CB 41.760 41.760 41.847 -0.087 RESID 6 (D): H 7.620 7.620 7.546 0.074 RESID 7 (F): N 120.860 120.860 119.787 1.073 RESID 7 (F): C 174.050 174.050 175.249 -1.199 RESID 7 (F): CA 56.110 56.110 57.146 -1.036 RESID 7 (F): CB 42.550 42.550 40.887 1.663 RESID 7 (F): H 8.250 8.250 8.228 0.022 RESID 8 (I): N 127.950 127.950 120.715 7.235 RESID 8 (I): C 174.000 174.000 174.341 -0.341 RESID 8 (I): CA 61.160 61.160 60.675 0.485 RESID 8 (I): CB 42.660 42.660 42.272 0.388 RESID 8 (I): H 9.230 9.230 8.149 1.081 RESID 9 (I): N 125.380 125.380 122.718 2.662 RESID 9 (I): C 173.630 173.630 174.505 -0.875 RESID 9 (I): CA 59.600 59.600 59.596 0.004 RESID 9 (I): CB 41.180 41.180 41.602 -0.422 RESID 9 (I): H 8.580 8.580 8.238 0.342 RESID 10 (R): N 124.950 124.950 122.563 2.387 RESID 10 (R): C 175.030 175.030 173.531 1.499 RESID 10 (R): CA 53.920 53.920 55.556 -1.636 RESID 10 (R): CB 31.880 31.880 34.471 -2.591 RESID 10 (R): H 9.230 9.230 8.126 1.104 RESID 11 (G): N 105.650 105.650 108.895 -3.245 RESID 11 (G): C 172.090 172.090 171.699 0.391 RESID 11 (G): CA 44.460 44.460 44.349 0.111 RESID 11 (G): H 8.780 8.780 8.498 0.282 RESID 12 (G): N 107.800 107.800 106.667 1.133 RESID 12 (G): C 171.460 171.460 171.789 -0.329 RESID 12 (G): CA 46.630 46.630 45.212 1.419 RESID 12 (G): H 8.510 8.510 8.499 0.011 RESID 13 (F): N 119.900 119.900 114.430 5.470 RESID 13 (F): C 174.190 174.190 173.687 0.503 RESID 13 (F): CA 56.340 56.340 55.260 1.081 RESID 13 (F): CB 41.090 41.090 40.941 0.150 RESID 13 (F): H 8.610 8.610 8.965 -0.355 RESID 14 (A): N 128.030 128.030 124.097 3.933 RESID 14 (A): C 176.560 176.560 178.176 -1.616 RESID 14 (A): CA 49.940 49.940 51.683 -1.743 RESID 14 (A): CB 20.360 20.360 19.148 1.212 RESID 14 (A): H 9.220 9.220 8.774 0.446 RESID 15 (T): N 118.620 118.620 118.173 0.447 RESID 15 (T): CA 61.440 61.440 61.972 -0.532 RESID 15 (T): CB 71.370 71.370 69.321 2.049 RESID 15 (T): H 9.220 9.220 8.102 1.118 RESID 18 (P): C 176.690 176.690 176.912 -0.222 RESID 18 (P): CA 63.610 63.610 63.978 -0.368 RESID 18 (P): CB 32.440 32.440 32.243 0.197 RESID 19 (D): N 120.320 120.320 120.769 -0.449 RESID 19 (D): C 175.950 175.950 176.669 -0.719 RESID 19 (D): CA 54.710 54.710 55.258 -0.548 RESID 19 (D): CB 41.450 41.450 40.400 1.050 RESID 19 (D): H 8.330 8.330 8.422 -0.092 RESID 20 (D): N 121.990 121.990 125.295 -3.305 RESID 20 (D): C 176.760 176.760 177.596 -0.836 RESID 20 (D): CA 54.470 54.470 55.578 -1.109 RESID 20 (D): CB 41.310 41.310 42.225 -0.915 RESID 20 (D): H 8.240 8.240 8.354 -0.114 RESID 21 (S): N 117.050 117.050 115.432 1.618 RESID 21 (S): C 175.170 175.170 174.665 0.505 RESID 21 (S): CA 59.490 59.490 59.613 -0.123 RESID 21 (S): CB 64.080 64.080 62.416 1.664 RESID 21 (S): H 8.360 8.360 8.418 -0.058 RESID 22 (S): N 117.820 117.820 118.712 -0.892 RESID 22 (S): C 174.940 174.940 172.787 2.153 RESID 22 (S): CA 59.160 59.160 58.925 0.235 RESID 22 (S): CB 64.110 64.110 63.127 0.983 RESID 22 (S): H 8.310 8.310 8.298 0.012 RESID 23 (S): N 117.660 117.660 119.154 -1.494 RESID 23 (S): C 174.340 174.340 174.808 -0.468 RESID 23 (S): CA 59.050 59.050 57.680 1.370 RESID 23 (S): CB 64.210 64.210 65.261 -1.051 RESID 23 (S): H 8.120 8.120 8.412 -0.292 RESID 24 (D): N 122.590 122.590 126.181 -3.591 RESID 24 (D): C 176.250 176.250 177.316 -1.066 RESID 24 (D): CA 54.910 54.910 56.317 -1.407 RESID 24 (D): CB 41.270 41.270 40.928 0.342 RESID 24 (D): H 8.230 8.230 8.853 -0.623 RESID 25 (I): N 120.650 120.650 119.016 1.634 RESID 25 (I): C 176.190 176.190 175.240 0.950 RESID 25 (I): CA 61.880 61.880 61.362 0.518 RESID 25 (I): CB 38.730 38.730 38.498 0.232 RESID 25 (I): H 7.860 7.860 7.689 0.171 RESID 26 (K): N 124.420 124.420 118.979 5.441 RESID 26 (K): C 176.640 176.640 174.772 1.868 RESID 26 (K): CA 56.520 56.520 57.157 -0.637 RESID 26 (K): CB 32.890 32.890 32.508 0.382 RESID 26 (K): H 8.140 8.140 8.097 0.043 RESID 27 (L): N 123.120 123.120 122.219 0.901 RESID 27 (L): C 177.110 177.110 176.370 0.740 RESID 27 (L): CA 55.590 55.590 54.725 0.865 RESID 27 (L): CB 42.500 42.500 43.742 -1.242 RESID 27 (L): H 8.080 8.080 8.625 -0.545 RESID 28 (D): N 120.850 120.850 118.051 2.799 RESID 28 (D): C 176.960 176.960 175.991 0.969 RESID 28 (D): CA 54.800 54.800 54.222 0.578 RESID 28 (D): CB 41.380 41.380 41.562 -0.182 RESID 28 (D): H 8.180 8.180 8.771 -0.591 RESID 29 (G): N 109.800 109.800 109.053 0.747 RESID 29 (G): C 174.370 174.370 173.973 0.397 RESID 29 (G): CA 46.150 46.150 45.624 0.526 RESID 29 (G): H 8.230 8.230 8.442 -0.212 RESID 30 (A): N 123.880 123.880 120.875 3.005 RESID 30 (A): C 178.040 178.040 176.032 2.008 RESID 30 (A): CA 53.140 53.140 51.671 1.469 RESID 30 (A): CB 19.350 19.350 21.089 -1.739 RESID 30 (A): H 8.040 8.040 8.251 -0.211 RESID 31 (K): N 119.800 119.800 121.277 -1.477 RESID 31 (K): C 176.770 176.770 175.894 0.876 RESID 31 (K): CA 56.870 56.870 55.597 1.273 RESID 31 (K): CB 32.980 32.980 34.380 -1.400 RESID 31 (K): H 8.060 8.060 8.380 -0.320 RESID 32 (Q): N 120.930 120.930 119.745 1.185 RESID 32 (Q): C 176.000 176.000 175.518 0.482 RESID 32 (Q): CA 56.280 56.280 55.778 0.502 RESID 32 (Q): CB 29.580 29.580 30.121 -0.541 RESID 32 (Q): H 8.170 8.170 8.264 -0.094 RESID 33 (R): N 122.370 122.370 124.075 -1.705 RESID 33 (R): C 176.820 176.820 175.891 0.929 RESID 33 (R): CA 56.680 56.680 56.463 0.217 RESID 33 (R): CB 31.040 31.040 30.583 0.457 RESID 33 (R): H 8.270 8.270 8.276 -0.006 RESID 34 (G): N 110.210 110.210 111.586 -1.376 RESID 34 (G): C 174.280 174.280 173.364 0.916 RESID 34 (G): CA 45.770 45.770 44.919 0.851 RESID 34 (G): H 8.360 8.360 8.225 0.135 RESID 35 (T): N 114.100 114.100 112.041 2.059 RESID 35 (T): C 174.550 174.550 173.889 0.661 RESID 35 (T): CA 62.140 62.140 60.907 1.233 RESID 35 (T): CB 70.330 70.330 71.194 -0.864 RESID 35 (T): H 7.970 7.970 7.770 0.200 RESID 36 (K): N 123.850 123.850 121.636 2.214 RESID 36 (K): C 176.040 176.040 176.111 -0.071 RESID 36 (K): CA 56.600 56.600 56.380 0.220 RESID 36 (K): CB 33.280 33.280 32.834 0.446 RESID 36 (K): H 8.230 8.230 8.484 -0.254 RESID 37 (A): N 125.650 125.650 128.437 -2.787 RESID 37 (A): C 177.570 177.570 176.770 0.800 RESID 37 (A): CA 52.860 52.860 51.900 0.960 RESID 37 (A): CB 19.610 19.610 19.242 0.367 RESID 37 (A): H 8.290 8.290 8.529 -0.239 RESID 38 (T): N 113.350 113.350 114.786 -1.436 RESID 38 (T): C 174.540 174.540 174.537 0.003 RESID 38 (T): CA 62.010 62.010 62.662 -0.652 RESID 38 (T): CB 70.350 70.350 69.499 0.851 RESID 38 (T): H 7.970 7.970 7.691 0.279 RESID 39 (V): N 120.790 120.790 122.600 -1.810 RESID 39 (V): C 175.620 175.620 175.102 0.518 RESID 39 (V): CA 62.470 62.470 60.645 1.825 RESID 39 (V): CB 32.940 32.940 32.962 -0.022 RESID 39 (V): H 8.020 8.020 8.266 -0.246 RESID 40 (D): N 123.690 123.690 122.496 1.194 RESID 40 (D): C 176.190 176.190 176.077 0.113 RESID 40 (D): CA 54.780 54.780 55.245 -0.465 RESID 40 (D): CB 41.590 41.590 39.545 2.045 RESID 40 (D): H 8.310 8.310 8.045 0.265 RESID 41 (S): N 115.470 115.470 115.722 -0.252 RESID 41 (S): C 174.170 174.170 174.620 -0.450 RESID 41 (S): CA 59.000 59.000 58.508 0.492 RESID 41 (S): CB 64.420 64.420 63.871 0.549 RESID 41 (S): H 8.130 8.130 8.257 -0.127 RESID 42 (D): N 122.430 122.430 121.648 0.782 RESID 42 (D): C 175.740 175.740 174.825 0.915 RESID 42 (D): CA 54.780 54.780 53.932 0.848 RESID 42 (D): CB 41.620 41.620 40.719 0.901 RESID 42 (D): H 8.410 8.410 8.442 -0.032 RESID 43 (T): N 117.580 117.580 114.272 3.308 RESID 43 (T): C 173.630 173.630 173.545 0.085 RESID 43 (T): CA 63.120 63.120 61.708 1.413 RESID 43 (T): CB 70.650 70.650 70.943 -0.293 RESID 43 (T): H 8.010 8.010 7.817 0.193 RESID 44 (Q): N 125.420 125.420 121.586 3.834 RESID 44 (Q): C 174.080 174.080 174.952 -0.872 RESID 44 (Q): CA 55.110 55.110 55.243 -0.133 RESID 44 (Q): CB 31.570 31.570 31.424 0.146 RESID 44 (Q): H 9.260 9.260 8.615 0.645 RESID 45 (L): N 124.190 124.190 126.960 -2.770 RESID 45 (L): C 175.970 175.970 175.965 0.005 RESID 45 (L): CA 54.690 54.690 54.852 -0.162 RESID 45 (L): CB 42.270 42.270 42.740 -0.470 RESID 45 (L): H 8.550 8.550 8.423 0.127 RESID 46 (G): N 113.310 113.310 113.273 0.037 RESID 46 (G): C 171.180 171.180 172.668 -1.488 RESID 46 (G): CA 44.400 44.400 44.161 0.239 RESID 46 (G): H 8.810 8.810 8.612 0.198 RESID 47 (L): N 123.890 123.890 126.093 -2.203 RESID 47 (L): C 175.400 175.400 175.658 -0.258 RESID 47 (L): CA 53.750 53.750 54.379 -0.629 RESID 47 (L): CB 46.800 46.800 45.906 0.894 RESID 47 (L): H 8.590 8.590 7.905 0.685 RESID 48 (T): N 111.210 111.210 115.668 -4.458 RESID 48 (T): C 172.520 172.520 172.756 -0.236 RESID 48 (T): CA 58.950 58.950 61.899 -2.949 RESID 48 (T): CB 72.360 72.360 71.524 0.836 RESID 48 (T): H 8.620 8.620 8.420 0.200 RESID 49 (F): N 118.810 118.810 126.643 -7.833 RESID 49 (F): C 174.700 174.700 175.219 -0.519 RESID 49 (F): CA 55.080 55.080 56.478 -1.398 RESID 49 (F): CB 42.360 42.360 41.790 0.570 RESID 49 (F): H 8.410 8.410 8.406 0.004 RESID 50 (T): N 121.230 121.230 123.698 -2.468 RESID 50 (T): C 173.250 173.250 173.210 0.040 RESID 50 (T): CA 62.740 62.740 61.899 0.841 RESID 50 (T): CB 73.740 73.740 69.374 4.366 RESID 50 (T): H 9.330 9.330 8.353 0.977 RESID 51 (Y): N 126.010 126.010 126.804 -0.794 RESID 51 (Y): C 174.850 174.850 175.288 -0.438 RESID 51 (Y): CA 56.240 56.240 56.776 -0.535 RESID 51 (Y): CB 41.630 41.630 39.614 2.016 RESID 51 (Y): H 9.150 9.150 9.459 -0.309 RESID 52 (M): N 127.390 127.390 123.794 3.596 RESID 52 (M): C 174.490 174.490 174.662 -0.172 RESID 52 (M): CA 52.450 52.450 56.422 -3.973 RESID 52 (M): CB 28.590 28.590 33.698 -5.108 RESID 52 (M): H 7.950 7.950 8.293 -0.343 RESID 53 (F): N 123.830 123.830 126.603 -2.773 RESID 53 (F): C 173.720 173.720 173.840 -0.120 RESID 53 (F): CA 57.110 57.110 56.827 0.283 RESID 53 (F): CB 39.420 39.420 41.898 -2.478 RESID 53 (F): H 7.720 7.720 8.332 -0.612 RESID 54 (A): N 125.650 125.650 127.597 -1.947 RESID 54 (A): C 175.020 175.020 176.548 -1.528 RESID 54 (A): CA 50.740 50.740 52.850 -2.110 RESID 54 (A): CB 22.700 22.700 18.514 4.186 RESID 54 (A): H 8.360 8.360 8.219 0.141 RESID 55 (D): N 118.790 118.790 117.115 1.675 RESID 55 (D): C 174.780 174.780 175.756 -0.976 RESID 55 (D): CA 58.590 58.590 54.443 4.147 RESID 55 (D): CB 40.430 40.430 39.945 0.485 RESID 55 (D): H 8.590 8.590 8.569 0.021 RESID 56 (K): N 106.200 106.200 116.875 -10.675 RESID 56 (K): C 174.940 174.940 174.330 0.610 RESID 56 (K): CA 55.260 55.260 56.416 -1.156 RESID 56 (K): CB 34.510 34.510 35.514 -1.004 RESID 56 (K): H 7.260 7.260 7.173 0.087 RESID 57 (W): N 115.680 115.680 121.980 -6.300 RESID 57 (W): C 173.940 173.940 174.228 -0.288 RESID 57 (W): CA 55.410 55.410 56.113 -0.703 RESID 57 (W): CB 34.470 34.470 32.893 1.577 RESID 57 (W): H 6.570 6.570 8.065 -1.495 RESID 58 (G): N 107.610 107.610 111.136 -3.526 RESID 58 (G): C 172.730 172.730 171.450 1.280 RESID 58 (G): CA 45.050 45.050 45.255 -0.205 RESID 58 (G): H 9.260 9.260 7.051 2.209 RESID 59 (V): N 118.130 118.130 118.183 -0.053 RESID 59 (V): C 173.000 173.000 173.854 -0.854 RESID 59 (V): CA 59.950 59.950 58.599 1.351 RESID 59 (V): CB 35.170 35.170 34.072 1.097 RESID 59 (V): H 9.030 9.030 8.029 1.001 RESID 60 (E): N 127.900 127.900 121.559 6.341 RESID 60 (E): C 174.470 174.470 174.596 -0.126 RESID 60 (E): CA 52.940 52.940 54.867 -1.927 RESID 60 (E): CB 35.100 35.100 34.422 0.678 RESID 60 (E): H 9.440 9.440 8.555 0.885 RESID 61 (L): N 127.410 127.410 124.008 3.402 RESID 61 (L): C 174.950 174.950 174.822 0.128 RESID 61 (L): CA 53.390 53.390 54.165 -0.775 RESID 61 (L): CB 45.980 45.980 45.030 0.950 RESID 61 (L): H 8.740 8.740 8.562 0.178 RESID 62 (V): N 125.750 125.750 122.123 3.627 RESID 62 (V): C 173.960 173.960 174.490 -0.530 RESID 62 (V): CA 61.350 61.350 60.162 1.188 RESID 62 (V): CB 34.740 34.740 34.948 -0.208 RESID 62 (V): H 8.790 8.790 8.171 0.619 RESID 63 (A): N 127.230 127.230 126.695 0.535 RESID 63 (A): C 173.930 173.930 174.958 -1.028 RESID 63 (A): CA 51.140 51.140 51.788 -0.648 RESID 63 (A): CB 22.500 22.500 22.010 0.490 RESID 63 (A): H 8.740 8.740 8.139 0.602 RESID 64 (A): N 120.410 120.410 122.467 -2.057 RESID 64 (A): C 176.770 176.770 176.010 0.760 RESID 64 (A): CA 51.420 51.420 51.733 -0.313 RESID 64 (A): CB 22.590 22.590 21.619 0.971 RESID 64 (A): H 8.290 8.290 8.219 0.071 RESID 65 (T): N 116.130 116.130 114.647 1.483 RESID 65 (T): C 171.220 171.220 172.790 -1.570 RESID 65 (T): CA 58.860 58.860 58.800 0.060 RESID 65 (T): CB 72.020 72.020 69.733 2.288 RESID 65 (T): H 8.760 8.760 7.898 0.862 RESID 66 (P): C 176.720 176.720 177.099 -0.379 RESID 66 (P): CA 63.610 63.610 64.113 -0.503 RESID 66 (P): CB 32.550 32.550 31.943 0.607 RESID 67 (F): N 120.360 120.360 114.209 6.151 RESID 67 (F): C 175.480 175.480 175.014 0.466 RESID 67 (F): CA 58.840 58.840 58.660 0.180 RESID 67 (F): CB 40.170 40.170 37.518 2.652 RESID 67 (F): H 8.590 8.590 8.054 0.536 RESID 68 (N): N 119.030 119.030 117.530 1.500 RESID 68 (N): C 174.740 174.740 174.780 -0.040 RESID 68 (N): CA 53.430 53.430 52.862 0.568 RESID 68 (N): CB 39.420 39.420 38.633 0.787 RESID 68 (N): H 8.340 8.340 8.064 0.276 RESID 69 (H): N 119.590 119.590 119.441 0.149 RESID 69 (H): C 174.370 174.370 175.308 -0.938 RESID 69 (H): CA 55.950 55.950 56.993 -1.043 RESID 69 (H): CB 29.960 29.960 30.269 -0.309 RESID 69 (H): H 8.350 8.350 7.988 0.362 RESID 70 (Q): N 121.980 121.980 124.932 -2.952 RESID 70 (Q): C 175.740 175.740 174.790 0.950 RESID 70 (Q): CA 56.340 56.340 55.426 0.914 RESID 70 (Q): CB 29.660 29.660 30.506 -0.846 RESID 70 (Q): H 8.350 8.350 8.588 -0.238 RESID 71 (V): N 120.530 120.530 122.795 -2.265 RESID 71 (V): C 175.500 175.500 175.064 0.436 RESID 71 (V): CA 62.540 62.540 61.221 1.319 RESID 71 (V): CB 33.090 33.090 31.977 1.113 RESID 71 (V): H 8.020 8.020 8.287 -0.267 RESID 72 (D): N 123.910 123.910 126.422 -2.512 RESID 72 (D): C 176.300 176.300 174.935 1.365 RESID 72 (D): CA 54.340 54.340 54.278 0.062 RESID 72 (D): CB 41.480 41.480 43.678 -2.199 RESID 72 (D): H 8.280 8.280 8.547 -0.267 RESID 73 (V): N 120.580 120.580 121.899 -1.319 RESID 73 (V): C 176.350 176.350 175.317 1.033 RESID 73 (V): CA 62.970 62.970 62.390 0.580 RESID 73 (V): CB 32.550 32.550 32.001 0.549 RESID 73 (V): H 7.960 7.960 8.609 -0.649 RESID 74 (K): N 123.620 123.620 121.594 2.026 RESID 74 (K): C 177.130 177.130 176.396 0.734 RESID 74 (K): CA 57.060 57.060 56.764 0.296 RESID 74 (K): CB 32.860 32.860 33.006 -0.146 RESID 74 (K): H 8.230 8.230 8.075 0.155 RESID 75 (G): N 109.370 109.370 107.862 1.508 RESID 75 (G): C 174.030 174.030 174.381 -0.351 RESID 75 (G): CA 45.800 45.800 44.704 1.096 RESID 75 (G): H 8.160 8.160 8.425 -0.265 RESID 76 (L): N 121.660 121.660 120.519 1.141 RESID 76 (L): C 177.410 177.410 176.461 0.949 RESID 76 (L): CA 55.410 55.410 54.553 0.857 RESID 76 (L): CB 42.790 42.790 41.469 1.321 RESID 76 (L): H 8.030 8.030 7.825 0.205 RESID 77 (G): N 109.330 109.330 111.156 -1.826 RESID 77 (G): C 171.800 171.800 172.131 -0.331 RESID 77 (G): CA 44.990 44.990 44.949 0.041 RESID 77 (G): H 8.100 8.100 8.288 -0.188 RESID 78 (P): C 177.740 177.740 177.219 0.521 RESID 78 (P): CA 63.890 63.890 62.943 0.947 RESID 78 (P): CB 32.170 32.170 31.965 0.205 RESID 79 (G): N 109.530 109.530 111.228 -1.698 RESID 79 (G): C 174.460 174.460 173.862 0.598 RESID 79 (G): CA 45.780 45.780 44.486 1.294 RESID 79 (G): H 8.410 8.410 8.249 0.161 RESID 80 (L): N 121.880 121.880 121.087 0.793 RESID 80 (L): C 177.100 177.100 177.012 0.088 RESID 80 (L): CA 55.720 55.720 54.887 0.833 RESID 80 (L): CB 42.580 42.580 42.958 -0.378 RESID 80 (L): H 8.010 8.010 8.451 -0.441 RESID 81 (D): N 119.990 119.990 122.060 -2.070 RESID 81 (D): C 176.880 176.880 176.495 0.385 RESID 81 (D): CA 54.770 54.770 55.002 -0.232 RESID 81 (D): CB 41.390 41.390 41.396 -0.006 RESID 81 (D): H 8.220 8.220 8.599 -0.379 RESID 82 (G): N 109.270 109.270 107.202 2.068 RESID 82 (G): C 174.190 174.190 174.836 -0.646 RESID 82 (G): CA 45.990 45.990 45.060 0.930 RESID 82 (G): H 8.170 8.170 7.938 0.232 RESID 83 (K): N 121.000 121.000 120.985 0.015 RESID 83 (K): C 176.610 176.610 177.046 -0.436 RESID 83 (K): CA 56.620 56.620 56.697 -0.077 RESID 83 (K): CB 33.020 33.020 33.087 -0.067 RESID 83 (K): H 7.970 7.970 8.224 -0.254 RESID 84 (L): N 123.120 123.120 121.791 1.329 RESID 84 (L): C 176.920 176.920 175.166 1.754 RESID 84 (L): CA 55.550 55.550 53.516 2.034 RESID 84 (L): CB 42.430 42.430 42.461 -0.031 RESID 84 (L): H 8.130 8.130 7.950 0.180 RESID 85 (A): N 123.930 123.930 128.391 -4.461 RESID 85 (A): C 177.060 177.060 176.827 0.233 RESID 85 (A): CA 52.790 52.790 52.229 0.561 RESID 85 (A): CB 19.670 19.670 19.557 0.113 RESID 85 (A): H 8.040 8.040 8.394 -0.354 RESID 86 (D): N 119.760 119.760 122.102 -2.342 RESID 86 (D): C 175.820 175.820 175.006 0.814 RESID 86 (D): CA 54.520 54.520 53.840 0.680 RESID 86 (D): CB 41.390 41.390 43.295 -1.905 RESID 86 (D): H 8.110 8.110 8.554 -0.444 RESID 87 (I): N 120.620 120.620 122.334 -1.714 RESID 87 (I): C 175.740 175.740 175.232 0.508 RESID 87 (I): CA 61.160 61.160 61.130 0.030 RESID 87 (I): CB 39.260 39.260 39.032 0.228 RESID 87 (I): H 7.800 7.800 8.251 -0.451 RESID 88 (K): N 125.820 125.820 126.674 -0.854 RESID 88 (K): C 175.340 175.340 175.386 -0.046 RESID 88 (K): CA 56.300 56.300 55.658 0.642 RESID 88 (K): CB 32.900 32.900 34.031 -1.131 RESID 88 (K): H 8.250 8.250 8.430 -0.180 RESID 89 (Q): N 121.750 121.750 120.742 1.008 RESID 89 (Q): C 175.000 175.000 175.330 -0.330 RESID 89 (Q): CA 55.210 55.210 55.292 -0.082 RESID 89 (Q): CB 30.570 30.570 31.560 -0.990 RESID 89 (Q): H 8.000 8.000 8.352 -0.352 RESID 90 (L): N 126.660 126.660 122.579 4.081 RESID 90 (L): C 174.240 174.240 175.970 -1.730 RESID 90 (L): CA 52.720 52.720 53.237 -0.517 RESID 90 (L): CB 42.350 42.350 41.391 0.959 RESID 90 (L): H 8.630 8.630 8.273 0.357 RESID 92 (P): C 173.900 173.900 176.638 -2.738 RESID 92 (P): CA 63.320 63.320 62.473 0.847 RESID 92 (P): CB 31.920 31.920 32.401 -0.481 RESID 93 (T): N 119.770 119.770 113.032 6.738 RESID 93 (T): C 171.360 171.360 173.295 -1.935 RESID 93 (T): CA 62.610 62.610 61.070 1.540 RESID 93 (T): CB 72.680 72.680 71.614 1.066 RESID 93 (T): H 8.290 8.290 8.059 0.231 RESID 94 (L): N 128.880 128.880 123.980 4.900 RESID 94 (L): C 175.130 175.130 174.763 0.367 RESID 94 (L): CA 53.520 53.520 54.714 -1.194 RESID 94 (L): CB 46.140 46.140 45.185 0.955 RESID 94 (L): H 8.680 8.680 8.958 -0.278 RESID 95 (L): N 123.630 123.630 123.118 0.512 RESID 95 (L): C 175.540 175.540 174.826 0.714 RESID 95 (L): CA 55.190 55.190 54.087 1.103 RESID 95 (L): CB 45.300 45.300 46.706 -1.406 RESID 95 (L): H 9.580 9.580 8.442 1.138 RESID 96 (L): N 123.150 123.150 123.461 -0.311 RESID 96 (L): C 174.960 174.960 175.179 -0.219 RESID 96 (L): CA 54.420 54.420 54.038 0.382 RESID 96 (L): CB 44.560 44.560 44.241 0.319 RESID 96 (L): H 8.770 8.770 9.215 -0.445 RESID 97 (Q): N 121.290 121.290 120.667 0.623 RESID 97 (Q): C 174.380 174.380 173.876 0.504 RESID 97 (Q): CA 54.740 54.740 54.221 0.519 RESID 97 (Q): CB 36.600 36.600 32.019 4.582 RESID 97 (Q): H 9.480 9.480 8.597 0.883 RESID 98 (Y): N 122.250 122.250 126.063 -3.813 RESID 98 (Y): C 173.460 173.460 174.133 -0.673 RESID 98 (Y): CA 55.160 55.160 56.440 -1.280 RESID 98 (Y): CB 42.420 42.420 42.581 -0.161 RESID 98 (Y): H 9.010 9.010 8.666 0.344 RESID 99 (Y): N 126.860 126.860 123.205 3.655 RESID 99 (Y): C 175.380 175.380 173.779 1.601 RESID 99 (Y): CA 54.220 54.220 53.809 0.411 RESID 99 (Y): CB 38.890 38.890 38.326 0.564 RESID 99 (Y): H 8.300 8.300 7.653 0.647 RESID 100 (P): C 178.330 178.330 176.758 1.572 RESID 100 (P): CA 64.750 64.750 64.243 0.506 RESID 100 (P): CB 32.130 32.130 32.422 -0.291 RESID 101 (M): N 114.520 114.520 116.528 -2.008 RESID 101 (M): C 178.240 178.240 175.529 2.711 RESID 101 (M): CA 53.500 53.500 54.635 -1.135 RESID 101 (M): CB 30.160 30.160 33.128 -2.968 RESID 101 (M): H 9.390 9.390 7.823 1.567 RESID 102 (G): N 117.500 117.500 108.516 8.984 RESID 102 (G): C 175.690 175.690 174.574 1.116 RESID 102 (G): CA 46.760 46.760 45.196 1.564 RESID 102 (G): H 8.640 8.640 7.698 0.942 RESID 103 (G): N 111.030 111.030 110.065 0.965 RESID 103 (G): C 174.070 174.070 174.235 -0.165 RESID 103 (G): CA 46.140 46.140 44.684 1.456 RESID 103 (G): H 9.390 9.390 8.222 1.168 RESID 104 (T): N 109.290 109.290 113.926 -4.636 RESID 104 (T): C 174.290 174.290 175.037 -0.747 RESID 104 (T): CA 60.900 60.900 60.557 0.343 RESID 104 (T): CB 72.070 72.070 70.337 1.733 RESID 104 (T): H 7.290 7.290 8.104 -0.814 RESID 105 (N): C 175.050 175.050 175.088 -0.038 RESID 105 (N): CA 52.880 52.880 52.639 0.242 RESID 105 (N): CB 38.260 38.260 38.227 0.033 RESID 106 (S): N 113.000 113.000 115.176 -2.176 RESID 106 (S): C 176.000 176.000 175.429 0.571 RESID 106 (S): CA 58.700 58.700 57.547 1.153 RESID 106 (S): CB 64.540 64.540 64.215 0.325 RESID 106 (S): H 7.450 7.450 7.481 -0.031 RESID 107 (A): N 132.220 132.220 127.601 4.619 RESID 107 (A): C 176.610 176.610 176.679 -0.069 RESID 107 (A): CA 54.380 54.380 53.699 0.681 RESID 107 (A): CB 18.690 18.690 18.712 -0.021 RESID 107 (A): H 8.870 8.870 8.349 0.521 RESID 108 (F): N 116.050 116.050 117.894 -1.844 RESID 108 (F): C 174.270 174.270 175.974 -1.704 RESID 108 (F): CA 56.140 56.140 57.612 -1.472 RESID 108 (F): CB 40.520 40.520 39.646 0.874 RESID 108 (F): H 7.550 7.550 8.029 -0.479 RESID 109 (Q): N 128.260 128.260 123.601 4.659 RESID 109 (Q): C 172.300 172.300 173.871 -1.571 RESID 109 (Q): CA 52.310 52.310 52.717 -0.407 RESID 109 (Q): CB 29.050 29.050 29.328 -0.278 RESID 109 (Q): H 9.060 9.060 8.709 0.351 RESID 110 (P): C 175.020 175.020 175.847 -0.827 RESID 110 (P): CA 61.550 61.550 62.331 -0.781 RESID 110 (P): CB 33.280 33.280 32.299 0.981 RESID 111 (Y): N 115.730 115.730 118.950 -3.220 RESID 111 (Y): C 173.850 173.850 175.250 -1.400 RESID 111 (Y): CA 56.470 56.470 57.400 -0.930 RESID 111 (Y): CB 38.650 38.650 42.569 -3.919 RESID 111 (Y): H 8.500 8.500 8.738 -0.238 RESID 112 (G): N 103.570 103.570 109.994 -6.424 RESID 112 (G): C 172.020 172.020 173.679 -1.659 RESID 112 (G): CA 43.950 43.950 44.568 -0.618 RESID 112 (G): H 8.110 8.110 8.499 -0.389 RESID 113 (G): N 108.510 108.510 113.043 -4.533 RESID 113 (G): C 171.540 171.540 172.190 -0.650 RESID 113 (G): CA 46.120 46.120 44.031 2.089 RESID 113 (G): H 9.080 9.080 8.900 0.180 RESID 114 (L): N 120.270 120.270 123.685 -3.415 RESID 114 (L): C 175.810 175.810 175.693 0.117 RESID 114 (L): CA 53.920 53.920 53.640 0.280 RESID 114 (L): CB 47.940 47.940 47.136 0.804 RESID 114 (L): H 8.620 8.620 8.537 0.083 RESID 115 (G): N 110.620 110.620 110.293 0.327 RESID 115 (G): C 171.560 171.560 172.380 -0.820 RESID 115 (G): CA 46.940 46.940 44.294 2.646 RESID 115 (G): H 9.000 9.000 8.226 0.774 RESID 116 (V): N 113.600 113.600 121.594 -7.994 RESID 116 (V): C 174.120 174.120 174.235 -0.115 RESID 116 (V): CA 58.970 58.970 59.667 -0.697 RESID 116 (V): CB 36.600 36.600 35.775 0.825 RESID 116 (V): H 8.680 8.680 7.742 0.938 RESID 117 (N): N 120.020 120.020 121.931 -1.911 RESID 117 (N): CA 52.190 52.190 52.547 -0.357 RESID 117 (N): CB 42.450 42.450 40.139 2.311 RESID 117 (N): H 8.840 8.840 8.639 0.201 RESID 119 (T): C 174.350 174.350 173.951 0.399 RESID 119 (T): CA 63.140 63.140 61.545 1.595 RESID 119 (T): CB 70.170 70.170 70.126 0.044 RESID 120 (T): N 114.120 114.120 115.648 -1.528 RESID 120 (T): C 174.220 174.220 173.531 0.689 RESID 120 (T): CA 61.900 61.900 61.603 0.297 RESID 120 (T): CB 70.140 70.140 70.459 -0.319 RESID 120 (T): H 7.570 7.570 8.112 -0.542 RESID 121 (F): N 121.230 121.230 123.680 -2.450 RESID 121 (F): C 174.910 174.910 175.817 -0.907 RESID 121 (F): CA 58.720 58.720 56.812 1.908 RESID 121 (F): CB 40.470 40.470 40.775 -0.305 RESID 121 (F): H 7.830 7.830 8.534 -0.704 RESID 122 (F): C 175.070 175.070 174.449 0.621 RESID 122 (F): CA 57.890 57.890 58.798 -0.908 RESID 122 (F): CB 39.870 39.870 40.425 -0.555 RESID 123 (D): N 122.170 122.170 117.887 4.283 RESID 123 (D): C 176.150 176.150 177.005 -0.855 RESID 123 (D): CA 54.530 54.530 55.271 -0.741 RESID 123 (D): CB 41.830 41.830 40.915 0.915 RESID 123 (D): H 7.950 7.950 8.406 -0.456 RESID 124 (E): N 122.690 122.690 120.442 2.248 RESID 124 (E): C 176.630 176.630 177.793 -1.163 RESID 124 (E): CA 57.620 57.620 58.780 -1.160 RESID 124 (E): CB 30.450 30.450 29.652 0.798 RESID 124 (E): H 8.340 8.340 8.598 -0.258 RESID 125 (D): N 121.280 121.280 118.861 2.419 RESID 125 (D): C 176.940 176.940 178.414 -1.474 RESID 125 (D): CA 55.180 55.180 57.629 -2.449 RESID 125 (D): CB 41.220 41.220 40.336 0.884 RESID 125 (D): H 8.310 8.310 8.696 -0.386 RESID 126 (L): N 122.830 122.830 114.615 8.215 RESID 126 (L): C 178.020 178.020 177.884 0.136 RESID 126 (L): CA 56.450 56.450 56.991 -0.541 RESID 126 (L): CB 42.150 42.150 41.591 0.559 RESID 126 (L): H 8.010 8.010 7.722 0.288 RESID 127 (A): N 122.660 122.660 121.341 1.319 RESID 127 (A): C 178.600 178.600 178.267 0.333 RESID 127 (A): CA 53.780 53.780 53.857 -0.077 RESID 127 (A): CB 19.000 19.000 19.012 -0.012 RESID 127 (A): H 8.100 8.100 7.682 0.418 RESID 128 (S): N 113.740 113.740 115.519 -1.779 RESID 128 (S): C 175.010 175.010 173.350 1.660 RESID 128 (S): CA 59.580 59.580 57.771 1.809 RESID 128 (S): CB 63.800 63.800 63.809 -0.009 RESID 128 (S): H 7.920 7.920 7.689 0.231 RESID 129 (N): N 120.300 120.300 117.290 3.010 RESID 129 (N): C 175.590 175.590 175.635 -0.045 RESID 129 (N): CA 54.180 54.180 52.719 1.461 RESID 129 (N): CB 38.900 38.900 38.953 -0.053 RESID 129 (N): H 8.120 8.120 8.314 -0.194 RESID 130 (R): N 120.630 120.630 123.118 -2.488 RESID 130 (R): C 176.720 176.720 177.039 -0.319 RESID 130 (R): CA 57.240 57.240 57.576 -0.336 RESID 130 (R): CB 30.500 30.500 30.268 0.232 RESID 130 (R): H 8.050 8.050 8.567 -0.517 RESID 131 (K): N 121.150 121.150 119.939 1.211 RESID 131 (K): C 176.750 176.750 174.856 1.894 RESID 131 (K): CA 57.050 57.050 56.884 0.166 RESID 131 (K): CB 32.870 32.870 33.938 -1.068 RESID 131 (K): H 8.020 8.020 8.069 -0.049 RESID 132 (A): N 124.110 124.110 123.794 0.316 RESID 132 (A): C 177.680 177.680 175.602 2.078 RESID 132 (A): CA 53.070 53.070 51.495 1.575 RESID 132 (A): CB 19.250 19.250 21.481 -2.231 RESID 132 (A): H 8.010 8.010 8.288 -0.278 RESID 133 (Q): N 118.830 118.830 118.329 0.501 RESID 133 (Q): C 176.380 176.380 174.515 1.865 RESID 133 (Q): CA 56.400 56.400 55.253 1.147 RESID 133 (Q): CB 29.670 29.670 31.966 -2.296 RESID 133 (Q): H 8.070 8.070 9.220 -1.150 RESID 134 (G): N 109.400 109.400 109.517 -0.117 RESID 134 (G): C 174.060 174.060 172.319 1.741 RESID 134 (G): CA 45.690 45.690 44.821 0.869 RESID 134 (G): H 8.150 8.150 8.059 0.091 RESID 135 (F): N 120.480 120.480 121.957 -1.477 RESID 135 (F): C 176.000 176.000 175.340 0.660 RESID 135 (F): CA 58.370 58.370 57.232 1.138 RESID 135 (F): CB 39.710 39.710 39.696 0.014 RESID 135 (F): H 8.060 8.060 8.378 -0.318 RESID 136 (S): N 116.740 116.740 120.080 -3.340 RESID 136 (S): C 174.620 174.620 173.494 1.126 RESID 136 (S): CA 58.870 58.870 57.623 1.248 RESID 136 (S): CB 64.200 64.200 64.863 -0.663 RESID 136 (S): H 8.160 8.160 8.648 -0.488 RESID 137 (S): N 117.650 117.650 121.311 -3.661 RESID 137 (S): C 174.410 174.410 174.219 0.191 RESID 137 (S): CA 58.880 58.880 58.285 0.595 RESID 137 (S): CB 64.140 64.140 63.421 0.719 RESID 137 (S): H 8.140 8.140 8.431 -0.291 RESID 138 (M): N 121.980 121.980 124.924 -2.944 RESID 138 (M): C 175.680 175.680 175.380 0.300 RESID 138 (M): CA 56.180 56.180 55.736 0.444 RESID 138 (M): CB 33.240 33.240 34.416 -1.176 RESID 138 (M): H 8.110 8.110 8.302 -0.192 RESID 139 (K): N 122.110 122.110 124.378 -2.268 RESID 139 (K): C 176.220 176.220 176.191 0.029 RESID 139 (K): CA 56.370 56.370 56.576 -0.206 RESID 139 (K): CB 33.220 33.220 32.548 0.672 RESID 139 (K): H 8.140 8.140 8.613 -0.473 RESID 140 (L): N 123.860 123.860 119.582 4.278 RESID 140 (L): C 177.100 177.100 176.058 1.042 RESID 140 (L): CA 55.710 55.710 55.734 -0.025 RESID 140 (L): CB 42.460 42.460 43.251 -0.791 RESID 140 (L): H 8.140 8.140 7.886 0.254 RESID 141 (Q): N 120.350 120.350 121.453 -1.103 RESID 141 (Q): C 175.170 175.170 175.246 -0.076 RESID 141 (Q): CA 56.200 56.200 56.606 -0.406 RESID 141 (Q): CB 29.950 29.950 27.560 2.390 RESID 141 (Q): H 8.210 8.210 8.375 -0.165 RESID 142 (D): N 120.950 120.950 122.722 -1.772 RESID 142 (D): C 175.840 175.840 176.401 -0.561 RESID 142 (D): CA 54.700 54.700 54.838 -0.138 RESID 142 (D): CB 41.760 41.760 42.590 -0.830 RESID 142 (D): H 8.120 8.120 8.449 -0.329 RESID 143 (S): N 114.880 114.880 114.369 0.511 RESID 143 (S): C 173.290 173.290 173.740 -0.450 RESID 143 (S): CA 58.450 58.450 58.697 -0.247 RESID 143 (S): CB 64.760 64.760 64.229 0.531 RESID 143 (S): H 7.960 7.960 8.441 -0.481 RESID 144 (W): N 123.110 123.110 121.731 1.379 RESID 144 (W): C 175.880 175.880 176.917 -1.037 RESID 144 (W): CA 56.420 56.420 56.759 -0.339 RESID 144 (W): CB 31.160 31.160 30.178 0.982 RESID 144 (W): H 8.080 8.080 7.641 0.439 RESID 145 (G): N 110.410 110.410 108.206 2.204 RESID 145 (G): C 172.870 172.870 174.728 -1.858 RESID 145 (G): CA 45.130 45.130 44.606 0.524 RESID 145 (G): H 8.660 8.660 8.788 -0.128 RESID 148 (G): C 171.800 171.800 173.339 -1.539 RESID 148 (G): CA 44.140 44.140 45.540 -1.400 RESID 149 (E): N 123.070 123.070 122.654 0.416 RESID 149 (E): C 174.210 174.210 174.868 -0.658 RESID 149 (E): CA 55.120 55.120 55.319 -0.199 RESID 149 (E): CB 37.410 37.410 34.530 2.880 RESID 149 (E): H 8.550 8.550 8.431 0.119 RESID 150 (L): N 126.130 126.130 123.466 2.664 RESID 150 (L): C 174.410 174.410 175.755 -1.345 RESID 150 (L): CA 54.260 54.260 53.710 0.550 RESID 150 (L): CB 47.510 47.510 44.297 3.213 RESID 150 (L): H 8.550 8.550 8.307 0.243 RESID 151 (G): N 109.500 109.500 109.781 -0.281 RESID 151 (G): C 170.610 170.610 172.243 -1.633 RESID 151 (G): CA 45.980 45.980 44.175 1.805 RESID 151 (G): H 8.090 8.090 8.231 -0.141 RESID 152 (F): N 110.960 110.960 123.983 -13.023 RESID 152 (F): C 171.510 171.510 174.192 -2.682 RESID 152 (F): CA 58.170 58.170 56.172 1.998 RESID 152 (F): CB 41.690 41.690 41.890 -0.200 RESID 152 (F): H 8.380 8.380 8.212 0.168 RESID 153 (D): N 118.880 118.880 126.927 -8.047 RESID 153 (D): C 176.520 176.520 174.716 1.804 RESID 153 (D): CA 52.940 52.940 53.488 -0.548 RESID 153 (D): CB 44.540 44.540 43.693 0.847 RESID 153 (D): H 7.970 7.970 8.779 -0.809 RESID 154 (Y): N 123.630 123.630 127.444 -3.814 RESID 154 (Y): C 175.610 175.610 173.613 1.997 RESID 154 (Y): CA 57.310 57.310 57.029 0.281 RESID 154 (Y): CB 42.040 42.040 42.125 -0.085 RESID 154 (Y): H 9.730 9.730 9.401 0.329 RESID 155 (M): N 126.190 126.190 125.996 0.194 RESID 155 (M): C 174.970 174.970 174.411 0.559 RESID 155 (M): CA 54.720 54.720 54.894 -0.174 RESID 155 (M): CB 28.300 28.300 32.745 -4.445 RESID 155 (M): H 8.600 8.600 8.501 0.099 RESID 156 (L): N 125.290 125.290 127.521 -2.231 RESID 156 (L): C 177.680 177.680 177.659 0.021 RESID 156 (L): CA 56.040 56.040 54.756 1.284 RESID 156 (L): CB 43.040 43.040 44.335 -1.295 RESID 156 (L): H 9.190 9.190 8.575 0.615 RESID 157 (N): N 114.690 114.690 116.830 -2.140 RESID 157 (N): C 173.640 173.640 177.761 -4.121 RESID 157 (N): CA 52.650 52.650 56.460 -3.810 RESID 157 (N): CB 37.270 37.270 36.809 0.461 RESID 157 (N): H 8.060 8.060 8.259 -0.199 RESID 158 (E): N 114.530 114.530 121.695 -7.165 RESID 158 (E): C 176.090 176.090 177.288 -1.198 RESID 158 (E): CA 60.010 60.010 58.370 1.640 RESID 158 (E): CB 29.730 29.730 29.923 -0.193 RESID 158 (E): H 8.560 8.560 8.491 0.069 RESID 159 (H): N 110.480 110.480 116.473 -5.993 RESID 159 (H): C 173.130 173.130 174.539 -1.409 RESID 159 (H): CA 56.770 56.770 55.191 1.579 RESID 159 (H): CB 32.630 32.630 29.550 3.080 RESID 159 (H): H 8.190 8.190 7.727 0.463 RESID 160 (A): N 122.890 122.890 120.127 2.763 RESID 160 (A): C 176.200 176.200 175.333 0.867 RESID 160 (A): CA 51.730 51.730 53.670 -1.940 RESID 160 (A): CB 21.560 21.560 18.860 2.700 RESID 160 (A): H 8.400 8.400 7.620 0.780 RESID 161 (L): N 116.540 116.540 118.219 -1.679 RESID 161 (L): C 174.930 174.930 176.334 -1.404 RESID 161 (L): CA 54.280 54.280 54.292 -0.012 RESID 161 (L): CB 45.640 45.640 44.318 1.323 RESID 161 (L): H 8.590 8.590 8.508 0.082 RESID 162 (F): N 121.780 121.780 122.621 -0.841 RESID 162 (F): C 171.960 171.960 175.016 -3.056 RESID 162 (F): CA 56.420 56.420 57.196 -0.776 RESID 162 (F): CB 43.340 43.340 41.749 1.591 RESID 162 (F): H 9.180 9.180 8.765 0.415 RESID 163 (N): N 127.850 127.850 121.935 5.915 RESID 163 (N): C 171.320 171.320 174.524 -3.204 RESID 163 (N): CA 52.340 52.340 52.557 -0.217 RESID 163 (N): CB 46.410 46.410 41.917 4.493 RESID 163 (N): H 7.700 7.700 8.651 -0.951 RESID 164 (M): N 119.950 119.950 123.550 -3.600 RESID 164 (M): C 172.830 172.830 174.608 -1.778 RESID 164 (M): CA 55.180 55.180 54.394 0.786 RESID 164 (M): CB 37.770 37.770 36.110 1.660 RESID 164 (M): H 7.070 7.070 9.039 -1.969 RESID 165 (A): N 120.600 120.600 123.530 -2.930 RESID 165 (A): C 174.240 174.240 175.601 -1.361 RESID 165 (A): CA 51.630 51.630 51.015 0.615 RESID 165 (A): CB 22.330 22.330 21.038 1.292 RESID 165 (A): H 8.290 8.290 8.317 -0.027 RESID 166 (V): N 117.900 117.900 118.636 -0.736 RESID 166 (V): C 172.950 172.950 175.178 -2.228 RESID 166 (V): CA 59.710 59.710 59.088 0.622 RESID 166 (V): CB 35.290 35.290 34.846 0.444 RESID 166 (V): H 8.720 8.720 7.891 0.829 RESID 171 (I): C 175.750 175.750 175.114 0.636 RESID 171 (I): CA 61.720 61.720 61.955 -0.234 RESID 171 (I): CB 39.300 39.300 38.344 0.956 RESID 172 (D): N 124.070 124.070 120.963 3.107 RESID 172 (D): C 176.590 176.590 174.864 1.726 RESID 172 (D): CA 54.460 54.460 54.790 -0.330 RESID 172 (D): CB 41.410 41.410 40.919 0.491 RESID 172 (D): H 8.460 8.460 8.453 0.007 RESID 173 (T): N 115.570 115.570 115.196 0.374 RESID 173 (T): C 175.030 175.030 174.837 0.193 RESID 173 (T): CA 62.680 62.680 62.133 0.547 RESID 173 (T): CB 69.840 69.840 69.336 0.504 RESID 173 (T): H 8.080 8.080 8.416 -0.336 RESID 174 (K): N 122.680 122.680 126.385 -3.705 RESID 174 (K): C 176.340 176.340 176.152 0.188 RESID 174 (K): CA 56.820 56.820 56.523 0.297 RESID 174 (K): CB 32.790 32.790 32.337 0.453 RESID 174 (K): H 8.180 8.180 8.655 -0.475 RESID 175 (A): N 124.050 124.050 124.578 -0.528 RESID 175 (A): C 177.550 177.550 177.751 -0.201 RESID 175 (A): CA 52.840 52.840 52.158 0.682 RESID 175 (A): CB 19.580 19.580 17.589 1.991 RESID 175 (A): H 8.050 8.050 8.109 -0.059 RESID 176 (S): N 114.920 114.920 120.419 -5.499 RESID 176 (S): C 174.240 174.240 175.498 -1.258 RESID 176 (S): CA 58.390 58.390 59.686 -1.296 RESID 176 (S): CB 64.370 64.370 63.670 0.700 RESID 176 (S): H 8.070 8.070 8.249 -0.179 RESID 177 (I): N 121.650 121.650 124.874 -3.224 RESID 177 (I): C 174.990 174.990 175.138 -0.148 RESID 177 (I): CA 61.570 61.570 61.170 0.400 RESID 177 (I): CB 39.100 39.100 37.521 1.579 RESID 177 (I): H 7.960 7.960 8.012 -0.052 RESID 178 (N): N 127.040 127.040 126.226 0.814 RESID 178 (N): C 179.160 179.160 175.107 4.053 RESID 178 (N): CA 55.100 55.100 53.078 2.022 RESID 178 (N): CB 41.300 41.300 39.329 1.971 RESID 178 (N): H 7.850 7.850 8.624 -0.774 RESID 180 (P): C 177.520 177.520 176.494 1.026 RESID 180 (P): CA 63.980 63.980 62.988 0.992 RESID 180 (P): CB 32.190 32.190 33.047 -0.857 RESID 181 (S): N 115.600 115.600 114.076 1.524 RESID 181 (S): C 174.710 174.710 174.048 0.662 RESID 181 (S): CA 58.900 58.900 58.818 0.082 RESID 181 (S): CB 64.070 64.070 64.252 -0.183 RESID 181 (S): H 8.260 8.260 8.357 -0.097 RESID 182 (A): N 125.880 125.880 125.148 0.732 RESID 182 (A): C 177.560 177.560 176.014 1.546 RESID 182 (A): CA 53.090 53.090 52.532 0.558 RESID 182 (A): CB 19.310 19.310 18.691 0.619 RESID 182 (A): H 8.130 8.130 8.059 0.071 RESID 183 (L): N 119.980 119.980 121.384 -1.404 RESID 183 (L): C 177.850 177.850 177.380 0.470 RESID 183 (L): CA 55.650 55.650 54.499 1.151 RESID 183 (L): CB 42.530 42.530 44.046 -1.516 RESID 183 (L): H 7.940 7.940 7.840 0.100 RESID 184 (G): N 109.250 109.250 110.212 -0.962 RESID 184 (G): C 174.250 174.250 174.162 0.088 RESID 184 (G): CA 45.830 45.830 44.934 0.896 RESID 184 (G): H 8.150 8.150 8.376 -0.226 RESID 185 (V): N 118.830 118.830 118.512 0.318 RESID 185 (V): C 175.890 175.890 175.338 0.552 RESID 185 (V): CA 62.740 62.740 60.794 1.946 RESID 185 (V): CB 32.770 32.770 32.953 -0.183 RESID 185 (V): H 7.760 7.760 8.005 -0.245 RESID 186 (N): N 121.850 121.850 122.909 -1.059 RESID 186 (N): C 174.970 174.970 174.427 0.543 RESID 186 (N): CA 53.590 53.590 53.620 -0.030 RESID 186 (N): CB 39.160 39.160 39.420 -0.260 RESID 186 (N): H 8.380 8.380 8.634 -0.254 RESID 187 (K): N 122.120 122.120 123.552 -1.432 RESID 187 (K): C 176.490 176.490 175.702 0.788 RESID 187 (K): CA 56.750 56.750 56.220 0.530 RESID 187 (K): CB 33.250 33.250 33.546 -0.296 RESID 187 (K): H 8.140 8.140 8.414 -0.274 RESID 188 (T): N 115.250 115.250 113.517 1.733 RESID 188 (T): C 174.250 174.250 173.483 0.767 RESID 188 (T): CA 62.360 62.360 61.625 0.735 RESID 188 (T): CB 70.280 70.280 70.255 0.025 RESID 188 (T): H 8.100 8.100 7.961 0.139 RESID 189 (K): N 123.780 123.780 126.746 -2.966 RESID 189 (K): C 176.090 176.090 175.828 0.262 RESID 189 (K): CA 56.590 56.590 56.712 -0.123 RESID 189 (K): CB 33.350 33.350 31.484 1.866 RESID 189 (K): H 8.110 8.110 8.624 -0.514 RESID 190 (V): N 120.920 120.920 117.399 3.521 RESID 190 (V): C 175.590 175.590 174.971 0.619 RESID 190 (V): CA 62.400 62.400 60.352 2.047 RESID 190 (V): CB 32.990 32.990 33.783 -0.793 RESID 190 (V): H 8.040 8.040 7.980 0.060 RESID 191 (D): N 123.790 123.790 121.197 2.593 RESID 191 (D): C 175.750 175.750 177.004 -1.254 RESID 191 (D): CA 54.650 54.650 54.397 0.253 RESID 191 (D): CB 41.450 41.450 42.055 -0.605 RESID 191 (D): H 8.240 8.240 8.380 -0.140 RESID 192 (V): N 118.850 118.850 120.479 -1.629 RESID 192 (V): C 175.380 175.380 174.295 1.085 RESID 192 (V): CA 62.110 62.110 63.140 -1.030 RESID 192 (V): CB 33.290 33.290 31.686 1.604 RESID 192 (V): H 7.860 7.860 7.948 -0.088 RESID 193 (D): N 124.190 124.190 118.480 5.710 RESID 193 (D): C 175.630 175.630 174.310 1.320 RESID 193 (D): CA 54.540 54.540 54.101 0.439 RESID 193 (D): CB 41.410 41.410 41.955 -0.545 RESID 193 (D): H 8.310 8.310 7.932 0.378 RESID 194 (V): N 119.580 119.580 120.980 -1.400 RESID 194 (V): C 174.950 174.950 174.222 0.728 RESID 194 (V): CA 61.770 61.770 61.610 0.160 RESID 194 (V): CB 33.680 33.680 34.311 -0.631 RESID 194 (V): H 7.890 7.890 7.915 -0.025 RESID 195 (D): N 125.660 125.660 127.789 -2.129 RESID 195 (D): C 174.290 174.290 174.200 0.090 RESID 195 (D): CA 51.940 51.940 51.995 -0.055 RESID 195 (D): CB 40.950 40.950 41.178 -0.228 RESID 195 (D): H 8.410 8.410 8.424 -0.014 RESID 198 (V): C 173.940 173.940 173.282 0.658 RESID 198 (V): CA 61.270 61.270 60.260 1.010 RESID 198 (V): CB 35.910 35.910 33.458 2.452 RESID 199 (Y): N 123.780 123.780 119.232 4.548 RESID 199 (Y): C 174.150 174.150 174.121 0.029 RESID 199 (Y): CA 56.220 56.220 56.216 0.004 RESID 199 (Y): CB 41.660 41.660 41.865 -0.206 RESID 199 (Y): H 8.540 8.540 8.170 0.370 RESID 200 (M): N 123.920 123.920 121.339 2.581 RESID 200 (M): C 173.810 173.810 174.125 -0.315 RESID 200 (M): CA 54.710 54.710 54.921 -0.211 RESID 200 (M): CB 37.110 37.110 34.177 2.933 RESID 200 (M): H 9.130 9.130 8.518 0.612 RESID 201 (I): N 123.670 123.670 125.432 -1.762 RESID 201 (I): C 174.030 174.030 173.530 0.500 RESID 201 (I): CA 59.820 59.820 58.853 0.967 RESID 201 (I): CB 41.720 41.720 41.609 0.111 RESID 201 (I): H 8.030 8.030 8.002 0.028 RESID 202 (G): N 112.910 112.910 114.425 -1.515 RESID 202 (G): C 170.280 170.280 171.891 -1.611 RESID 202 (G): CA 46.800 46.800 45.355 1.445 RESID 202 (G): H 8.580 8.580 8.026 0.554 RESID 203 (F): N 116.240 116.240 114.867 1.373 RESID 203 (F): C 173.940 173.940 173.482 0.458 RESID 203 (F): CA 55.890 55.890 54.555 1.335 RESID 203 (F): CB 45.060 45.060 41.116 3.944 RESID 203 (F): H 8.620 8.620 8.518 0.102 RESID 204 (G): N 105.610 105.610 106.188 -0.578 RESID 204 (G): C 171.190 171.190 171.168 0.022 RESID 204 (G): CA 46.720 46.720 45.452 1.268 RESID 204 (G): H 8.960 8.960 8.859 0.101 RESID 205 (Y): N 121.160 121.160 118.674 2.486 RESID 205 (Y): C 173.030 173.030 173.680 -0.650 RESID 205 (Y): CA 57.190 57.190 56.368 0.822 RESID 205 (Y): CB 44.400 44.400 43.312 1.088 RESID 205 (Y): H 9.380 9.380 8.107 1.273 RESID 206 (K): N 126.970 126.970 123.820 3.150 RESID 206 (K): C 174.210 174.210 175.046 -0.836 RESID 206 (K): CA 54.770 54.770 54.694 0.076 RESID 206 (K): CB 34.440 34.440 33.893 0.547 RESID 206 (K): H 8.380 8.380 7.748 0.632 RESID 207 (F): N 126.330 126.330 123.705 2.625 RESID 207 (F): C 175.020 175.020 175.607 -0.587 RESID 207 (F): CA 58.170 58.170 59.127 -0.957 RESID 207 (F): CB 40.920 40.920 40.025 0.895 RESID 207 (F): H 9.290 9.290 8.188 1.102 RESID 208 (L): N 122.740 122.740 126.419 -3.679 RESID 208 (L): C 176.510 176.510 177.164 -0.654 RESID 208 (L): CA 54.910 54.910 54.571 0.339 RESID 208 (L): CB 43.830 43.830 41.761 2.069 RESID 208 (L): H 8.310 8.310 8.469 -0.159 N HA C CA CB H RESID 3 (K): 1.089 ----- -0.746 -0.586 0.347 0.285 RESID 4 (A): -3.491 ----- 0.528 1.380 0.396 0.252 RESID 5 (G): -0.833 ----- 0.492 0.445 ----- 0.898 RESID 6 (D): 0.193 ----- -0.702 0.741 -0.087 0.074 RESID 7 (F): 1.073 ----- -1.199 -1.036 1.663 0.022 RESID 8 (I): 7.235 ----- -0.341 0.485 0.388 1.081 RESID 9 (I): 2.662 ----- -0.875 0.004 -0.422 0.342 RESID 10 (R): 2.387 ----- 1.499 -1.636 -2.591 1.104 RESID 11 (G): -3.245 ----- 0.391 0.111 ----- 0.282 RESID 12 (G): 1.133 ----- -0.329 1.419 ----- 0.011 RESID 13 (F): 5.470 ----- 0.503 1.081 0.150 -0.355 RESID 14 (A): 3.933 ----- -1.616 -1.743 1.212 0.446 RESID 15 (T): 0.447 ----- ----- -0.532 2.049 1.118 RESID 18 (P): ----- ----- -0.222 -0.368 0.197 ----- RESID 19 (D): -0.449 ----- -0.719 -0.548 1.050 -0.092 RESID 20 (D): -3.305 ----- -0.836 -1.109 -0.915 -0.114 RESID 21 (S): 1.618 ----- 0.505 -0.123 1.664 -0.058 RESID 22 (S): -0.892 ----- 2.153 0.235 0.983 0.012 RESID 23 (S): -1.494 ----- -0.468 1.370 -1.051 -0.292 RESID 24 (D): -3.591 ----- -1.066 -1.407 0.342 -0.623 RESID 25 (I): 1.634 ----- 0.950 0.518 0.232 0.171 RESID 26 (K): 5.441 ----- 1.868 -0.637 0.382 0.043 RESID 27 (L): 0.901 ----- 0.740 0.865 -1.242 -0.545 RESID 28 (D): 2.799 ----- 0.969 0.578 -0.182 -0.591 RESID 29 (G): 0.747 ----- 0.397 0.526 ----- -0.212 RESID 30 (A): 3.005 ----- 2.008 1.469 -1.739 -0.211 RESID 31 (K): -1.477 ----- 0.876 1.273 -1.400 -0.320 RESID 32 (Q): 1.185 ----- 0.482 0.502 -0.541 -0.094 RESID 33 (R): -1.705 ----- 0.929 0.217 0.457 -0.006 RESID 34 (G): -1.376 ----- 0.916 0.851 ----- 0.135 RESID 35 (T): 2.059 ----- 0.661 1.233 -0.864 0.200 RESID 36 (K): 2.214 ----- -0.071 0.220 0.446 -0.254 RESID 37 (A): -2.787 ----- 0.800 0.960 0.367 -0.239 RESID 38 (T): -1.436 ----- 0.003 -0.652 0.851 0.279 RESID 39 (V): -1.810 ----- 0.518 1.825 -0.022 -0.246 RESID 40 (D): 1.194 ----- 0.113 -0.465 2.045 0.265 RESID 41 (S): -0.252 ----- -0.450 0.492 0.549 -0.127 RESID 42 (D): 0.782 ----- 0.915 0.848 0.901 -0.032 RESID 43 (T): 3.308 ----- 0.085 1.413 -0.293 0.193 RESID 44 (Q): 3.834 ----- -0.872 -0.133 0.146 0.645 RESID 45 (L): -2.770 ----- 0.005 -0.162 -0.470 0.127 RESID 46 (G): 0.037 ----- -1.488 0.239 ----- 0.198 RESID 47 (L): -2.203 ----- -0.258 -0.629 0.894 0.685 RESID 48 (T): -4.458 ----- -0.236 -2.949 0.836 0.200 RESID 49 (F): -7.833 ----- -0.519 -1.398 0.570 0.004 RESID 50 (T): -2.468 ----- 0.040 0.841 4.366 0.977 RESID 51 (Y): -0.794 ----- -0.438 -0.535 2.016 -0.309 RESID 52 (M): 3.596 ----- -0.172 -3.973 -5.108 -0.343 RESID 53 (F): -2.773 ----- -0.120 0.283 -2.478 -0.612 RESID 54 (A): -1.947 ----- -1.528 -2.110 4.186 0.141 RESID 55 (D): 1.675 ----- -0.976 4.147 0.485 0.021 RESID 56 (K): -10.675 ----- 0.610 -1.156 -1.004 0.087 RESID 57 (W): -6.300 ----- -0.288 -0.703 1.577 -1.495 RESID 58 (G): -3.526 ----- 1.280 -0.205 ----- 2.209 RESID 59 (V): -0.053 ----- -0.854 1.351 1.097 1.001 RESID 60 (E): 6.341 ----- -0.126 -1.927 0.678 0.885 RESID 61 (L): 3.402 ----- 0.128 -0.775 0.950 0.178 RESID 62 (V): 3.627 ----- -0.530 1.188 -0.208 0.619 RESID 63 (A): 0.535 ----- -1.028 -0.648 0.490 0.602 RESID 64 (A): -2.057 ----- 0.760 -0.313 0.971 0.071 RESID 65 (T): 1.483 ----- -1.570 0.060 2.288 0.862 RESID 66 (P): ----- ----- -0.379 -0.503 0.607 ----- RESID 67 (F): 6.151 ----- 0.466 0.180 2.652 0.536 RESID 68 (N): 1.500 ----- -0.040 0.568 0.787 0.276 RESID 69 (H): 0.149 ----- -0.938 -1.043 -0.309 0.362 RESID 70 (Q): -2.952 ----- 0.950 0.914 -0.846 -0.238 RESID 71 (V): -2.265 ----- 0.436 1.319 1.113 -0.267 RESID 72 (D): -2.512 ----- 1.365 0.062 -2.199 -0.267 RESID 73 (V): -1.319 ----- 1.033 0.580 0.549 -0.649 RESID 74 (K): 2.026 ----- 0.734 0.296 -0.146 0.155 RESID 75 (G): 1.508 ----- -0.351 1.096 ----- -0.265 RESID 76 (L): 1.141 ----- 0.949 0.857 1.321 0.205 RESID 77 (G): -1.826 ----- -0.331 0.041 ----- -0.188 RESID 78 (P): ----- ----- 0.521 0.947 0.205 ----- RESID 79 (G): -1.698 ----- 0.598 1.294 ----- 0.161 RESID 80 (L): 0.793 ----- 0.088 0.833 -0.378 -0.441 RESID 81 (D): -2.070 ----- 0.385 -0.232 -0.006 -0.379 RESID 82 (G): 2.068 ----- -0.646 0.930 ----- 0.232 RESID 83 (K): 0.015 ----- -0.436 -0.077 -0.067 -0.254 RESID 84 (L): 1.329 ----- 1.754 2.034 -0.031 0.180 RESID 85 (A): -4.461 ----- 0.233 0.561 0.113 -0.354 RESID 86 (D): -2.342 ----- 0.814 0.680 -1.905 -0.444 RESID 87 (I): -1.714 ----- 0.508 0.030 0.228 -0.451 RESID 88 (K): -0.854 ----- -0.046 0.642 -1.131 -0.180 RESID 89 (Q): 1.008 ----- -0.330 -0.082 -0.990 -0.352 RESID 90 (L): 4.081 ----- -1.730 -0.517 0.959 0.357 RESID 92 (P): ----- ----- -2.738 0.847 -0.481 ----- RESID 93 (T): 6.738 ----- -1.935 1.540 1.066 0.231 RESID 94 (L): 4.900 ----- 0.367 -1.194 0.955 -0.278 RESID 95 (L): 0.512 ----- 0.714 1.103 -1.406 1.138 RESID 96 (L): -0.311 ----- -0.219 0.382 0.319 -0.445 RESID 97 (Q): 0.623 ----- 0.504 0.519 4.582 0.883 RESID 98 (Y): -3.813 ----- -0.673 -1.280 -0.161 0.344 RESID 99 (Y): 3.655 ----- 1.601 0.411 0.564 0.647 RESID 100 (P): ----- ----- 1.572 0.506 -0.291 ----- RESID 101 (M): -2.008 ----- 2.711 -1.135 -2.968 1.567 RESID 102 (G): 8.984 ----- 1.116 1.564 ----- 0.942 RESID 103 (G): 0.965 ----- -0.165 1.456 ----- 1.168 RESID 104 (T): -4.636 ----- -0.747 0.343 1.733 -0.814 RESID 105 (N): ----- ----- -0.038 0.242 0.033 ----- RESID 106 (S): -2.176 ----- 0.571 1.153 0.325 -0.031 RESID 107 (A): 4.619 ----- -0.069 0.681 -0.021 0.521 RESID 108 (F): -1.844 ----- -1.704 -1.472 0.874 -0.479 RESID 109 (Q): 4.659 ----- -1.571 -0.407 -0.278 0.351 RESID 110 (P): ----- ----- -0.827 -0.781 0.981 ----- RESID 111 (Y): -3.220 ----- -1.400 -0.930 -3.919 -0.238 RESID 112 (G): -6.424 ----- -1.659 -0.618 ----- -0.389 RESID 113 (G): -4.533 ----- -0.650 2.089 ----- 0.180 RESID 114 (L): -3.415 ----- 0.117 0.280 0.804 0.083 RESID 115 (G): 0.327 ----- -0.820 2.646 ----- 0.774 RESID 116 (V): -7.994 ----- -0.115 -0.697 0.825 0.938 RESID 117 (N): -1.911 ----- ----- -0.357 2.311 0.201 RESID 119 (T): ----- ----- 0.399 1.595 0.044 ----- RESID 120 (T): -1.528 ----- 0.689 0.297 -0.319 -0.542 RESID 121 (F): -2.450 ----- -0.907 1.908 -0.305 -0.704 RESID 122 (F): ----- ----- 0.621 -0.908 -0.555 ----- RESID 123 (D): 4.283 ----- -0.855 -0.741 0.915 -0.456 RESID 124 (E): 2.248 ----- -1.163 -1.160 0.798 -0.258 RESID 125 (D): 2.419 ----- -1.474 -2.449 0.884 -0.386 RESID 126 (L): 8.215 ----- 0.136 -0.541 0.559 0.288 RESID 127 (A): 1.319 ----- 0.333 -0.077 -0.012 0.418 RESID 128 (S): -1.779 ----- 1.660 1.809 -0.009 0.231 RESID 129 (N): 3.010 ----- -0.045 1.461 -0.053 -0.194 RESID 130 (R): -2.488 ----- -0.319 -0.336 0.232 -0.517 RESID 131 (K): 1.211 ----- 1.894 0.166 -1.068 -0.049 RESID 132 (A): 0.316 ----- 2.078 1.575 -2.231 -0.278 RESID 133 (Q): 0.501 ----- 1.865 1.147 -2.296 -1.150 RESID 134 (G): -0.117 ----- 1.741 0.869 ----- 0.091 RESID 135 (F): -1.477 ----- 0.660 1.138 0.014 -0.318 RESID 136 (S): -3.340 ----- 1.126 1.248 -0.663 -0.488 RESID 137 (S): -3.661 ----- 0.191 0.595 0.719 -0.291 RESID 138 (M): -2.944 ----- 0.300 0.444 -1.176 -0.192 RESID 139 (K): -2.268 ----- 0.029 -0.206 0.672 -0.473 RESID 140 (L): 4.278 ----- 1.042 -0.025 -0.791 0.254 RESID 141 (Q): -1.103 ----- -0.076 -0.406 2.390 -0.165 RESID 142 (D): -1.772 ----- -0.561 -0.138 -0.830 -0.329 RESID 143 (S): 0.511 ----- -0.450 -0.247 0.531 -0.481 RESID 144 (W): 1.379 ----- -1.037 -0.339 0.982 0.439 RESID 145 (G): 2.204 ----- -1.858 0.524 ----- -0.128 RESID 148 (G): ----- ----- -1.539 -1.400 ----- ----- RESID 149 (E): 0.416 ----- -0.658 -0.199 2.880 0.119 RESID 150 (L): 2.664 ----- -1.345 0.550 3.213 0.243 RESID 151 (G): -0.281 ----- -1.633 1.805 ----- -0.141 RESID 152 (F): -13.023 ----- -2.682 1.998 -0.200 0.168 RESID 153 (D): -8.047 ----- 1.804 -0.548 0.847 -0.809 RESID 154 (Y): -3.814 ----- 1.997 0.281 -0.085 0.329 RESID 155 (M): 0.194 ----- 0.559 -0.174 -4.445 0.099 RESID 156 (L): -2.231 ----- 0.021 1.284 -1.295 0.615 RESID 157 (N): -2.140 ----- -4.121 -3.810 0.461 -0.199 RESID 158 (E): -7.165 ----- -1.198 1.640 -0.193 0.069 RESID 159 (H): -5.993 ----- -1.409 1.579 3.080 0.463 RESID 160 (A): 2.763 ----- 0.867 -1.940 2.700 0.780 RESID 161 (L): -1.679 ----- -1.404 -0.012 1.323 0.082 RESID 162 (F): -0.841 ----- -3.056 -0.776 1.591 0.415 RESID 163 (N): 5.915 ----- -3.204 -0.217 4.493 -0.951 RESID 164 (M): -3.600 ----- -1.778 0.786 1.660 -1.969 RESID 165 (A): -2.930 ----- -1.361 0.615 1.292 -0.027 RESID 166 (V): -0.736 ----- -2.228 0.622 0.444 0.829 RESID 171 (I): ----- ----- 0.636 -0.234 0.956 ----- RESID 172 (D): 3.107 ----- 1.726 -0.330 0.491 0.007 RESID 173 (T): 0.374 ----- 0.193 0.547 0.504 -0.336 RESID 174 (K): -3.705 ----- 0.188 0.297 0.453 -0.475 RESID 175 (A): -0.528 ----- -0.201 0.682 1.991 -0.059 RESID 176 (S): -5.499 ----- -1.258 -1.296 0.700 -0.179 RESID 177 (I): -3.224 ----- -0.148 0.400 1.579 -0.052 RESID 178 (N): 0.814 ----- 4.053 2.022 1.971 -0.774 RESID 180 (P): ----- ----- 1.026 0.992 -0.857 ----- RESID 181 (S): 1.524 ----- 0.662 0.082 -0.183 -0.097 RESID 182 (A): 0.732 ----- 1.546 0.558 0.619 0.071 RESID 183 (L): -1.404 ----- 0.470 1.151 -1.516 0.100 RESID 184 (G): -0.962 ----- 0.088 0.896 ----- -0.226 RESID 185 (V): 0.318 ----- 0.552 1.946 -0.183 -0.245 RESID 186 (N): -1.059 ----- 0.543 -0.030 -0.260 -0.254 RESID 187 (K): -1.432 ----- 0.788 0.530 -0.296 -0.274 RESID 188 (T): 1.733 ----- 0.767 0.735 0.025 0.139 RESID 189 (K): -2.966 ----- 0.262 -0.123 1.866 -0.514 RESID 190 (V): 3.521 ----- 0.619 2.047 -0.793 0.060 RESID 191 (D): 2.593 ----- -1.254 0.253 -0.605 -0.140 RESID 192 (V): -1.629 ----- 1.085 -1.030 1.604 -0.088 RESID 193 (D): 5.710 ----- 1.320 0.439 -0.545 0.378 RESID 194 (V): -1.400 ----- 0.728 0.160 -0.631 -0.025 RESID 195 (D): -2.129 ----- 0.090 -0.055 -0.228 -0.014 RESID 198 (V): ----- ----- 0.658 1.010 2.452 ----- RESID 199 (Y): 4.548 ----- 0.029 0.004 -0.206 0.370 RESID 200 (M): 2.581 ----- -0.315 -0.211 2.933 0.612 RESID 201 (I): -1.762 ----- 0.500 0.967 0.111 0.028 RESID 202 (G): -1.515 ----- -1.611 1.445 ----- 0.554 RESID 203 (F): 1.373 ----- 0.458 1.335 3.944 0.102 RESID 204 (G): -0.578 ----- 0.022 1.268 ----- 0.101 RESID 205 (Y): 2.486 ----- -0.650 0.822 1.088 1.273 RESID 206 (K): 3.150 ----- -0.836 0.076 0.547 0.632 RESID 207 (F): 2.625 ----- -0.587 -0.957 0.895 1.102 RESID 208 (L): -3.679 ----- -0.654 0.339 2.069 -0.159 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 180 Average Difference: 0.208 +/- 3.353 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 192 Average Difference: 0.012 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 193 Average Difference: -0.233 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 170 Average Difference: -0.357 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 180 Average Difference: -0.059 +/- 0.532 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.090 1.220 RESID 3 (K): N 122.080 122.080 123.621 -1.541 RESID 3 (K): C 173.490 173.490 174.225 -0.735 RESID 3 (K): CA 55.050 55.050 55.400 -0.350 RESID 3 (K): CB 35.380 35.380 35.759 -0.379 RESID 3 (K): H 8.620 8.620 8.169 0.451 RESID 4 (A): N 120.860 120.860 121.837 -0.977 RESID 4 (A): C 178.190 178.190 178.083 0.107 RESID 4 (A): CA 53.480 53.480 52.862 0.618 RESID 4 (A): CB 18.140 18.140 18.455 -0.315 RESID 4 (A): H 8.580 8.580 8.241 0.339 RESID 5 (G): N 112.890 112.890 112.228 0.662 RESID 5 (G): C 173.830 173.830 173.120 0.710 RESID 5 (G): CA 44.880 44.880 44.140 0.740 RESID 5 (G): H 9.210 9.210 8.028 1.182 RESID 6 (D): N 121.590 121.590 120.783 0.807 RESID 6 (D): C 174.380 174.380 174.949 -0.569 RESID 6 (D): CA 55.790 55.790 53.855 1.935 RESID 6 (D): CB 41.760 41.760 42.228 -0.468 RESID 6 (D): H 7.620 7.620 7.437 0.183 RESID 7 (F): N 120.860 120.860 118.775 2.085 RESID 7 (F): C 174.050 174.050 174.989 -0.939 RESID 7 (F): CA 56.110 56.110 56.713 -0.603 RESID 7 (F): CB 42.550 42.550 41.907 0.643 RESID 7 (F): H 8.250 8.250 8.192 0.058 RESID 8 (I): N 127.950 127.950 119.999 7.951 RESID 8 (I): C 174.000 174.000 174.513 -0.513 RESID 8 (I): CA 61.160 61.160 60.278 0.882 RESID 8 (I): CB 42.660 42.660 42.431 0.229 RESID 8 (I): H 9.230 9.230 8.317 0.913 RESID 9 (I): N 125.380 125.380 123.534 1.846 RESID 9 (I): C 173.630 173.630 174.982 -1.352 RESID 9 (I): CA 59.600 59.600 60.370 -0.770 RESID 9 (I): CB 41.180 41.180 40.171 1.009 RESID 9 (I): H 8.580 8.580 7.819 0.761 RESID 10 (R): N 124.950 124.950 123.020 1.930 RESID 10 (R): C 175.030 175.030 174.122 0.908 RESID 10 (R): CA 53.920 53.920 55.446 -1.526 RESID 10 (R): CB 31.880 31.880 35.147 -3.267 RESID 10 (R): H 9.230 9.230 8.069 1.161 RESID 11 (G): N 105.650 105.650 108.543 -2.893 RESID 11 (G): C 172.090 172.090 171.811 0.279 RESID 11 (G): CA 44.460 44.460 45.010 -0.550 RESID 11 (G): H 8.780 8.780 8.323 0.457 RESID 12 (G): N 107.800 107.800 108.656 -0.856 RESID 12 (G): C 171.460 171.460 172.340 -0.880 RESID 12 (G): CA 46.630 46.630 45.595 1.035 RESID 12 (G): H 8.510 8.510 8.599 -0.089 RESID 13 (F): N 119.900 119.900 118.666 1.234 RESID 13 (F): C 174.190 174.190 173.640 0.550 RESID 13 (F): CA 56.340 56.340 56.985 -0.645 RESID 13 (F): CB 41.090 41.090 44.481 -3.391 RESID 13 (F): H 8.610 8.610 8.927 -0.317 RESID 14 (A): N 128.030 128.030 122.527 5.503 RESID 14 (A): C 176.560 176.560 176.254 0.306 RESID 14 (A): CA 49.940 49.940 51.092 -1.152 RESID 14 (A): CB 20.360 20.360 21.741 -1.381 RESID 14 (A): H 9.220 9.220 8.969 0.251 RESID 15 (T): N 118.620 118.620 113.457 5.163 RESID 15 (T): CA 61.440 61.440 61.379 0.061 RESID 15 (T): CB 71.370 71.370 71.991 -0.621 RESID 15 (T): H 9.220 9.220 8.631 0.589 RESID 18 (P): C 176.690 176.690 176.064 0.626 RESID 18 (P): CA 63.610 63.610 64.125 -0.515 RESID 18 (P): CB 32.440 32.440 32.040 0.400 RESID 19 (D): N 120.320 120.320 118.982 1.338 RESID 19 (D): C 175.950 175.950 175.147 0.803 RESID 19 (D): CA 54.710 54.710 53.583 1.127 RESID 19 (D): CB 41.450 41.450 42.688 -1.238 RESID 19 (D): H 8.330 8.330 7.941 0.389 RESID 20 (D): N 121.990 121.990 122.627 -0.637 RESID 20 (D): C 176.760 176.760 175.684 1.076 RESID 20 (D): CA 54.470 54.470 55.757 -1.287 RESID 20 (D): CB 41.310 41.310 41.611 -0.301 RESID 20 (D): H 8.240 8.240 8.730 -0.490 RESID 21 (S): N 117.050 117.050 112.970 4.080 RESID 21 (S): C 175.170 175.170 173.080 2.090 RESID 21 (S): CA 59.490 59.490 57.548 1.942 RESID 21 (S): CB 64.080 64.080 63.981 0.099 RESID 21 (S): H 8.360 8.360 7.738 0.622 RESID 22 (S): N 117.820 117.820 118.327 -0.507 RESID 22 (S): C 174.940 174.940 173.677 1.263 RESID 22 (S): CA 59.160 59.160 57.924 1.236 RESID 22 (S): CB 64.110 64.110 63.155 0.955 RESID 22 (S): H 8.310 8.310 8.553 -0.243 RESID 23 (S): N 117.660 117.660 120.944 -3.284 RESID 23 (S): C 174.340 174.340 173.836 0.504 RESID 23 (S): CA 59.050 59.050 58.187 0.863 RESID 23 (S): CB 64.210 64.210 64.239 -0.029 RESID 23 (S): H 8.120 8.120 8.462 -0.342 RESID 24 (D): N 122.590 122.590 121.471 1.119 RESID 24 (D): C 176.250 176.250 174.833 1.417 RESID 24 (D): CA 54.910 54.910 54.705 0.205 RESID 24 (D): CB 41.270 41.270 41.308 -0.038 RESID 24 (D): H 8.230 8.230 8.497 -0.267 RESID 25 (I): N 120.650 120.650 121.685 -1.035 RESID 25 (I): C 176.190 176.190 176.037 0.153 RESID 25 (I): CA 61.880 61.880 60.475 1.405 RESID 25 (I): CB 38.730 38.730 38.567 0.163 RESID 25 (I): H 7.860 7.860 8.319 -0.459 RESID 26 (K): N 124.420 124.420 125.963 -1.543 RESID 26 (K): C 176.640 176.640 176.117 0.523 RESID 26 (K): CA 56.520 56.520 55.912 0.608 RESID 26 (K): CB 32.890 32.890 34.727 -1.837 RESID 26 (K): H 8.140 8.140 8.321 -0.181 RESID 27 (L): N 123.120 123.120 121.938 1.182 RESID 27 (L): C 177.110 177.110 176.777 0.333 RESID 27 (L): CA 55.590 55.590 56.464 -0.874 RESID 27 (L): CB 42.500 42.500 42.345 0.155 RESID 27 (L): H 8.080 8.080 8.444 -0.364 RESID 28 (D): N 120.850 120.850 121.036 -0.186 RESID 28 (D): C 176.960 176.960 175.610 1.350 RESID 28 (D): CA 54.800 54.800 53.944 0.856 RESID 28 (D): CB 41.380 41.380 40.441 0.939 RESID 28 (D): H 8.180 8.180 8.163 0.017 RESID 29 (G): N 109.800 109.800 110.579 -0.779 RESID 29 (G): C 174.370 174.370 172.413 1.957 RESID 29 (G): CA 46.150 46.150 45.249 0.901 RESID 29 (G): H 8.230 8.230 8.119 0.111 RESID 30 (A): N 123.880 123.880 121.653 2.227 RESID 30 (A): C 178.040 178.040 177.414 0.626 RESID 30 (A): CA 53.140 53.140 51.585 1.555 RESID 30 (A): CB 19.350 19.350 21.327 -1.977 RESID 30 (A): H 8.040 8.040 8.219 -0.179 RESID 31 (K): N 119.800 119.800 122.367 -2.567 RESID 31 (K): C 176.770 176.770 176.206 0.564 RESID 31 (K): CA 56.870 56.870 55.911 0.959 RESID 31 (K): CB 32.980 32.980 31.189 1.792 RESID 31 (K): H 8.060 8.060 8.573 -0.513 RESID 32 (Q): N 120.930 120.930 123.399 -2.469 RESID 32 (Q): C 176.000 176.000 176.706 -0.706 RESID 32 (Q): CA 56.280 56.280 57.270 -0.990 RESID 32 (Q): CB 29.580 29.580 28.837 0.743 RESID 32 (Q): H 8.170 8.170 8.238 -0.068 RESID 33 (R): N 122.370 122.370 120.877 1.493 RESID 33 (R): C 176.820 176.820 176.618 0.202 RESID 33 (R): CA 56.680 56.680 57.774 -1.094 RESID 33 (R): CB 31.040 31.040 28.973 2.067 RESID 33 (R): H 8.270 8.270 8.932 -0.662 RESID 34 (G): N 110.210 110.210 108.451 1.759 RESID 34 (G): C 174.280 174.280 173.296 0.984 RESID 34 (G): CA 45.770 45.770 44.400 1.370 RESID 34 (G): H 8.360 8.360 8.251 0.109 RESID 35 (T): N 114.100 114.100 109.047 5.053 RESID 35 (T): C 174.550 174.550 173.641 0.909 RESID 35 (T): CA 62.140 62.140 63.039 -0.899 RESID 35 (T): CB 70.330 70.330 68.919 1.411 RESID 35 (T): H 7.970 7.970 8.278 -0.308 RESID 36 (K): N 123.850 123.850 123.409 0.441 RESID 36 (K): C 176.040 176.040 175.007 1.033 RESID 36 (K): CA 56.600 56.600 56.263 0.337 RESID 36 (K): CB 33.280 33.280 32.684 0.596 RESID 36 (K): H 8.230 8.230 8.606 -0.376 RESID 37 (A): N 125.650 125.650 127.112 -1.462 RESID 37 (A): C 177.570 177.570 177.048 0.522 RESID 37 (A): CA 52.860 52.860 53.147 -0.287 RESID 37 (A): CB 19.610 19.610 19.611 -0.001 RESID 37 (A): H 8.290 8.290 8.641 -0.351 RESID 38 (T): N 113.350 113.350 112.638 0.712 RESID 38 (T): C 174.540 174.540 173.706 0.834 RESID 38 (T): CA 62.010 62.010 63.193 -1.183 RESID 38 (T): CB 70.350 70.350 69.771 0.579 RESID 38 (T): H 7.970 7.970 8.301 -0.331 RESID 39 (V): N 120.790 120.790 119.333 1.457 RESID 39 (V): C 175.620 175.620 173.876 1.744 RESID 39 (V): CA 62.470 62.470 61.587 0.882 RESID 39 (V): CB 32.940 32.940 31.958 0.982 RESID 39 (V): H 8.020 8.020 7.937 0.083 RESID 40 (D): N 123.690 123.690 121.686 2.004 RESID 40 (D): C 176.190 176.190 176.159 0.031 RESID 40 (D): CA 54.780 54.780 53.754 1.026 RESID 40 (D): CB 41.590 41.590 43.977 -2.387 RESID 40 (D): H 8.310 8.310 8.151 0.159 RESID 41 (S): N 115.470 115.470 114.101 1.369 RESID 41 (S): C 174.170 174.170 174.901 -0.731 RESID 41 (S): CA 59.000 59.000 58.415 0.585 RESID 41 (S): CB 64.420 64.420 63.610 0.810 RESID 41 (S): H 8.130 8.130 8.755 -0.625 RESID 42 (D): N 122.430 122.430 118.455 3.975 RESID 42 (D): C 175.740 175.740 174.679 1.061 RESID 42 (D): CA 54.780 54.780 55.069 -0.289 RESID 42 (D): CB 41.620 41.620 40.617 1.003 RESID 42 (D): H 8.410 8.410 8.527 -0.117 RESID 43 (T): N 117.580 117.580 110.988 6.592 RESID 43 (T): C 173.630 173.630 172.696 0.934 RESID 43 (T): CA 63.120 63.120 60.576 2.544 RESID 43 (T): CB 70.650 70.650 71.657 -1.007 RESID 43 (T): H 8.010 8.010 7.503 0.507 RESID 44 (Q): N 125.420 125.420 122.841 2.579 RESID 44 (Q): C 174.080 174.080 174.002 0.078 RESID 44 (Q): CA 55.110 55.110 54.658 0.452 RESID 44 (Q): CB 31.570 31.570 30.154 1.416 RESID 44 (Q): H 9.260 9.260 8.499 0.761 RESID 45 (L): N 124.190 124.190 124.859 -0.669 RESID 45 (L): C 175.970 175.970 176.239 -0.269 RESID 45 (L): CA 54.690 54.690 55.370 -0.680 RESID 45 (L): CB 42.270 42.270 43.084 -0.814 RESID 45 (L): H 8.550 8.550 8.684 -0.134 RESID 46 (G): N 113.310 113.310 111.536 1.774 RESID 46 (G): C 171.180 171.180 172.447 -1.267 RESID 46 (G): CA 44.400 44.400 43.968 0.432 RESID 46 (G): H 8.810 8.810 7.783 1.027 RESID 47 (L): N 123.890 123.890 127.392 -3.502 RESID 47 (L): C 175.400 175.400 175.268 0.132 RESID 47 (L): CA 53.750 53.750 53.570 0.180 RESID 47 (L): CB 46.800 46.800 45.998 0.802 RESID 47 (L): H 8.590 8.590 8.035 0.555 RESID 48 (T): N 111.210 111.210 117.980 -6.770 RESID 48 (T): C 172.520 172.520 172.410 0.110 RESID 48 (T): CA 58.950 58.950 61.365 -2.415 RESID 48 (T): CB 72.360 72.360 71.793 0.567 RESID 48 (T): H 8.620 8.620 8.401 0.219 RESID 49 (F): N 118.810 118.810 122.534 -3.724 RESID 49 (F): C 174.700 174.700 175.171 -0.471 RESID 49 (F): CA 55.080 55.080 56.066 -0.986 RESID 49 (F): CB 42.360 42.360 41.635 0.726 RESID 49 (F): H 8.410 8.410 8.822 -0.412 RESID 50 (T): N 121.230 121.230 121.714 -0.484 RESID 50 (T): C 173.250 173.250 173.877 -0.627 RESID 50 (T): CA 62.740 62.740 61.521 1.219 RESID 50 (T): CB 73.740 73.740 68.984 4.756 RESID 50 (T): H 9.330 9.330 8.428 0.902 RESID 51 (Y): N 126.010 126.010 127.186 -1.176 RESID 51 (Y): C 174.850 174.850 175.461 -0.611 RESID 51 (Y): CA 56.240 56.240 56.850 -0.610 RESID 51 (Y): CB 41.630 41.630 38.808 2.822 RESID 51 (Y): H 9.150 9.150 9.565 -0.415 RESID 52 (M): N 127.390 127.390 123.637 3.753 RESID 52 (M): C 174.490 174.490 174.731 -0.241 RESID 52 (M): CA 52.450 52.450 56.704 -4.254 RESID 52 (M): CB 28.590 28.590 33.573 -4.983 RESID 52 (M): H 7.950 7.950 8.313 -0.363 RESID 53 (F): N 123.830 123.830 126.811 -2.981 RESID 53 (F): C 173.720 173.720 174.167 -0.447 RESID 53 (F): CA 57.110 57.110 56.941 0.169 RESID 53 (F): CB 39.420 39.420 40.824 -1.404 RESID 53 (F): H 7.720 7.720 8.383 -0.663 RESID 54 (A): N 125.650 125.650 127.868 -2.218 RESID 54 (A): C 175.020 175.020 176.092 -1.072 RESID 54 (A): CA 50.740 50.740 52.829 -2.089 RESID 54 (A): CB 22.700 22.700 18.593 4.107 RESID 54 (A): H 8.360 8.360 8.133 0.227 RESID 55 (D): N 118.790 118.790 121.037 -2.247 RESID 55 (D): C 174.780 174.780 176.048 -1.268 RESID 55 (D): CA 58.590 58.590 55.041 3.549 RESID 55 (D): CB 40.430 40.430 40.625 -0.195 RESID 55 (D): H 8.590 8.590 8.586 0.004 RESID 56 (K): N 106.200 106.200 116.181 -9.981 RESID 56 (K): C 174.940 174.940 175.760 -0.820 RESID 56 (K): CA 55.260 55.260 56.675 -1.415 RESID 56 (K): CB 34.510 34.510 33.801 0.709 RESID 56 (K): H 7.260 7.260 7.471 -0.211 RESID 57 (W): N 115.680 115.680 123.149 -7.469 RESID 57 (W): C 173.940 173.940 176.250 -2.310 RESID 57 (W): CA 55.410 55.410 58.304 -2.894 RESID 57 (W): CB 34.470 34.470 31.571 2.899 RESID 57 (W): H 6.570 6.570 8.259 -1.689 RESID 58 (G): N 107.610 107.610 109.596 -1.986 RESID 58 (G): C 172.730 172.730 172.158 0.572 RESID 58 (G): CA 45.050 45.050 45.722 -0.672 RESID 58 (G): H 9.260 9.260 7.975 1.285 RESID 59 (V): N 118.130 118.130 119.292 -1.162 RESID 59 (V): C 173.000 173.000 174.180 -1.180 RESID 59 (V): CA 59.950 59.950 59.889 0.061 RESID 59 (V): CB 35.170 35.170 33.701 1.469 RESID 59 (V): H 9.030 9.030 7.841 1.189 RESID 60 (E): N 127.900 127.900 123.505 4.395 RESID 60 (E): C 174.470 174.470 175.493 -1.023 RESID 60 (E): CA 52.940 52.940 55.202 -2.261 RESID 60 (E): CB 35.100 35.100 32.656 2.444 RESID 60 (E): H 9.440 9.440 8.998 0.442 RESID 61 (L): N 127.410 127.410 126.775 0.635 RESID 61 (L): C 174.950 174.950 176.175 -1.225 RESID 61 (L): CA 53.390 53.390 54.675 -1.285 RESID 61 (L): CB 45.980 45.980 42.671 3.309 RESID 61 (L): H 8.740 8.740 8.963 -0.223 RESID 62 (V): N 125.750 125.750 118.236 7.514 RESID 62 (V): C 173.960 173.960 174.269 -0.309 RESID 62 (V): CA 61.350 61.350 59.102 2.248 RESID 62 (V): CB 34.740 34.740 34.009 0.731 RESID 62 (V): H 8.790 8.790 8.071 0.719 RESID 63 (A): N 127.230 127.230 126.672 0.558 RESID 63 (A): C 173.930 173.930 175.368 -1.438 RESID 63 (A): CA 51.140 51.140 50.937 0.203 RESID 63 (A): CB 22.500 22.500 21.764 0.737 RESID 63 (A): H 8.740 8.740 8.497 0.243 RESID 64 (A): N 120.410 120.410 125.519 -5.109 RESID 64 (A): C 176.770 176.770 176.801 -0.031 RESID 64 (A): CA 51.420 51.420 50.696 0.724 RESID 64 (A): CB 22.590 22.590 21.726 0.864 RESID 64 (A): H 8.290 8.290 8.263 0.027 RESID 65 (T): N 116.130 116.130 115.414 0.716 RESID 65 (T): C 171.220 171.220 172.965 -1.745 RESID 65 (T): CA 58.860 58.860 58.929 -0.069 RESID 65 (T): CB 72.020 72.020 69.580 2.440 RESID 65 (T): H 8.760 8.760 8.441 0.319 RESID 66 (P): C 176.720 176.720 175.096 1.624 RESID 66 (P): CA 63.610 63.610 63.395 0.215 RESID 66 (P): CB 32.550 32.550 32.382 0.168 RESID 67 (F): N 120.360 120.360 113.951 6.409 RESID 67 (F): C 175.480 175.480 173.386 2.094 RESID 67 (F): CA 58.840 58.840 56.884 1.956 RESID 67 (F): CB 40.170 40.170 40.367 -0.197 RESID 67 (F): H 8.590 8.590 7.483 1.107 RESID 68 (N): N 119.030 119.030 121.384 -2.354 RESID 68 (N): C 174.740 174.740 173.568 1.172 RESID 68 (N): CA 53.430 53.430 52.529 0.901 RESID 68 (N): CB 39.420 39.420 40.340 -0.920 RESID 68 (N): H 8.340 8.340 8.794 -0.454 RESID 69 (H): N 119.590 119.590 114.899 4.691 RESID 69 (H): C 174.370 174.370 174.566 -0.196 RESID 69 (H): CA 55.950 55.950 55.571 0.379 RESID 69 (H): CB 29.960 29.960 30.608 -0.648 RESID 69 (H): H 8.350 8.350 7.897 0.453 RESID 70 (Q): N 121.980 121.980 120.793 1.187 RESID 70 (Q): C 175.740 175.740 175.342 0.398 RESID 70 (Q): CA 56.340 56.340 56.199 0.141 RESID 70 (Q): CB 29.660 29.660 29.607 0.053 RESID 70 (Q): H 8.350 8.350 8.852 -0.502 RESID 71 (V): N 120.530 120.530 116.268 4.262 RESID 71 (V): C 175.500 175.500 175.868 -0.368 RESID 71 (V): CA 62.540 62.540 62.351 0.189 RESID 71 (V): CB 33.090 33.090 32.980 0.110 RESID 71 (V): H 8.020 8.020 8.394 -0.374 RESID 72 (D): N 123.910 123.910 121.038 2.872 RESID 72 (D): C 176.300 176.300 175.928 0.372 RESID 72 (D): CA 54.340 54.340 54.422 -0.082 RESID 72 (D): CB 41.480 41.480 41.787 -0.307 RESID 72 (D): H 8.280 8.280 7.793 0.487 RESID 73 (V): N 120.580 120.580 115.717 4.863 RESID 73 (V): C 176.350 176.350 176.508 -0.158 RESID 73 (V): CA 62.970 62.970 63.229 -0.259 RESID 73 (V): CB 32.550 32.550 33.175 -0.625 RESID 73 (V): H 7.960 7.960 8.712 -0.752 RESID 74 (K): N 123.620 123.620 118.879 4.741 RESID 74 (K): C 177.130 177.130 177.458 -0.328 RESID 74 (K): CA 57.060 57.060 56.386 0.674 RESID 74 (K): CB 32.860 32.860 33.700 -0.840 RESID 74 (K): H 8.230 8.230 8.269 -0.039 RESID 75 (G): N 109.370 109.370 109.111 0.259 RESID 75 (G): C 174.030 174.030 174.212 -0.182 RESID 75 (G): CA 45.800 45.800 44.969 0.830 RESID 75 (G): H 8.160 8.160 8.136 0.024 RESID 76 (L): N 121.660 121.660 122.819 -1.159 RESID 76 (L): C 177.410 177.410 176.344 1.066 RESID 76 (L): CA 55.410 55.410 55.595 -0.185 RESID 76 (L): CB 42.790 42.790 42.575 0.215 RESID 76 (L): H 8.030 8.030 8.176 -0.146 RESID 77 (G): N 109.330 109.330 106.022 3.308 RESID 77 (G): C 171.800 171.800 172.206 -0.406 RESID 77 (G): CA 44.990 44.990 43.847 1.143 RESID 77 (G): H 8.100 8.100 8.136 -0.036 RESID 78 (P): C 177.740 177.740 176.782 0.958 RESID 78 (P): CA 63.890 63.890 63.497 0.393 RESID 78 (P): CB 32.170 32.170 31.476 0.694 RESID 79 (G): N 109.530 109.530 110.824 -1.294 RESID 79 (G): C 174.460 174.460 173.131 1.329 RESID 79 (G): CA 45.780 45.780 45.066 0.714 RESID 79 (G): H 8.410 8.410 8.254 0.156 RESID 80 (L): N 121.880 121.880 121.311 0.569 RESID 80 (L): C 177.100 177.100 175.276 1.824 RESID 80 (L): CA 55.720 55.720 54.912 0.808 RESID 80 (L): CB 42.580 42.580 43.566 -0.986 RESID 80 (L): H 8.010 8.010 8.007 0.003 RESID 81 (D): N 119.990 119.990 124.340 -4.350 RESID 81 (D): C 176.880 176.880 176.417 0.463 RESID 81 (D): CA 54.770 54.770 54.399 0.371 RESID 81 (D): CB 41.390 41.390 41.995 -0.605 RESID 81 (D): H 8.220 8.220 8.767 -0.547 RESID 82 (G): N 109.270 109.270 108.908 0.362 RESID 82 (G): C 174.190 174.190 173.894 0.296 RESID 82 (G): CA 45.990 45.990 44.649 1.341 RESID 82 (G): H 8.170 8.170 7.846 0.324 RESID 83 (K): N 121.000 121.000 119.657 1.343 RESID 83 (K): C 176.610 176.610 175.753 0.857 RESID 83 (K): CA 56.620 56.620 56.489 0.131 RESID 83 (K): CB 33.020 33.020 32.573 0.447 RESID 83 (K): H 7.970 7.970 8.181 -0.211 RESID 84 (L): N 123.120 123.120 126.071 -2.951 RESID 84 (L): C 176.920 176.920 177.744 -0.824 RESID 84 (L): CA 55.550 55.550 55.584 -0.034 RESID 84 (L): CB 42.430 42.430 42.379 0.051 RESID 84 (L): H 8.130 8.130 8.694 -0.564 RESID 85 (A): N 123.930 123.930 122.701 1.229 RESID 85 (A): C 177.060 177.060 177.718 -0.658 RESID 85 (A): CA 52.790 52.790 53.012 -0.222 RESID 85 (A): CB 19.670 19.670 18.822 0.848 RESID 85 (A): H 8.040 8.040 8.187 -0.147 RESID 86 (D): N 119.760 119.760 118.831 0.929 RESID 86 (D): C 175.820 175.820 174.845 0.975 RESID 86 (D): CA 54.520 54.520 54.688 -0.168 RESID 86 (D): CB 41.390 41.390 41.377 0.013 RESID 86 (D): H 8.110 8.110 8.150 -0.040 RESID 87 (I): N 120.620 120.620 113.830 6.790 RESID 87 (I): C 175.740 175.740 175.042 0.698 RESID 87 (I): CA 61.160 61.160 60.306 0.854 RESID 87 (I): CB 39.260 39.260 40.128 -0.868 RESID 87 (I): H 7.800 7.800 8.166 -0.366 RESID 88 (K): N 125.820 125.820 124.074 1.746 RESID 88 (K): C 175.340 175.340 176.541 -1.201 RESID 88 (K): CA 56.300 56.300 55.392 0.908 RESID 88 (K): CB 32.900 32.900 33.392 -0.492 RESID 88 (K): H 8.250 8.250 8.404 -0.154 RESID 89 (Q): N 121.750 121.750 121.450 0.300 RESID 89 (Q): C 175.000 175.000 175.542 -0.542 RESID 89 (Q): CA 55.210 55.210 55.865 -0.655 RESID 89 (Q): CB 30.570 30.570 28.434 2.136 RESID 89 (Q): H 8.000 8.000 8.339 -0.339 RESID 90 (L): N 126.660 126.660 125.063 1.597 RESID 90 (L): C 174.240 174.240 175.523 -1.283 RESID 90 (L): CA 52.720 52.720 52.087 0.633 RESID 90 (L): CB 42.350 42.350 40.711 1.639 RESID 90 (L): H 8.630 8.630 8.246 0.384 RESID 92 (P): C 173.900 173.900 176.520 -2.620 RESID 92 (P): CA 63.320 63.320 63.407 -0.087 RESID 92 (P): CB 31.920 31.920 32.053 -0.133 RESID 93 (T): N 119.770 119.770 116.663 3.107 RESID 93 (T): C 171.360 171.360 173.966 -2.606 RESID 93 (T): CA 62.610 62.610 62.235 0.375 RESID 93 (T): CB 72.680 72.680 69.905 2.775 RESID 93 (T): H 8.290 8.290 8.189 0.101 RESID 94 (L): N 128.880 128.880 123.681 5.199 RESID 94 (L): C 175.130 175.130 174.381 0.749 RESID 94 (L): CA 53.520 53.520 53.620 -0.100 RESID 94 (L): CB 46.140 46.140 44.082 2.058 RESID 94 (L): H 8.680 8.680 8.089 0.591 RESID 95 (L): N 123.630 123.630 120.184 3.446 RESID 95 (L): C 175.540 175.540 175.445 0.095 RESID 95 (L): CA 55.190 55.190 54.050 1.140 RESID 95 (L): CB 45.300 45.300 44.929 0.371 RESID 95 (L): H 9.580 9.580 8.184 1.396 RESID 96 (L): N 123.150 123.150 120.691 2.459 RESID 96 (L): C 174.960 174.960 175.423 -0.463 RESID 96 (L): CA 54.420 54.420 53.603 0.817 RESID 96 (L): CB 44.560 44.560 42.717 1.843 RESID 96 (L): H 8.770 8.770 8.298 0.472 RESID 97 (Q): N 121.290 121.290 117.933 3.357 RESID 97 (Q): C 174.380 174.380 173.786 0.594 RESID 97 (Q): CA 54.740 54.740 54.536 0.204 RESID 97 (Q): CB 36.600 36.600 33.879 2.721 RESID 97 (Q): H 9.480 9.480 7.876 1.604 RESID 98 (Y): N 122.250 122.250 114.273 7.977 RESID 98 (Y): C 173.460 173.460 174.348 -0.888 RESID 98 (Y): CA 55.160 55.160 55.736 -0.577 RESID 98 (Y): CB 42.420 42.420 40.692 1.728 RESID 98 (Y): H 9.010 9.010 8.202 0.808 RESID 99 (Y): N 126.860 126.860 122.271 4.589 RESID 99 (Y): C 175.380 175.380 176.196 -0.816 RESID 99 (Y): CA 54.220 54.220 57.533 -3.313 RESID 99 (Y): CB 38.890 38.890 37.099 1.791 RESID 99 (Y): H 8.300 8.300 8.026 0.274 RESID 100 (P): C 178.330 178.330 177.213 1.117 RESID 100 (P): CA 64.750 64.750 64.808 -0.058 RESID 100 (P): CB 32.130 32.130 31.963 0.167 RESID 101 (M): N 114.520 114.520 117.281 -2.761 RESID 101 (M): C 178.240 178.240 176.493 1.747 RESID 101 (M): CA 53.500 53.500 54.737 -1.237 RESID 101 (M): CB 30.160 30.160 31.937 -1.777 RESID 101 (M): H 9.390 9.390 7.968 1.422 RESID 102 (G): N 117.500 117.500 107.679 9.821 RESID 102 (G): C 175.690 175.690 175.029 0.661 RESID 102 (G): CA 46.760 46.760 45.775 0.985 RESID 102 (G): H 8.640 8.640 7.588 1.052 RESID 103 (G): N 111.030 111.030 111.592 -0.562 RESID 103 (G): C 174.070 174.070 173.977 0.093 RESID 103 (G): CA 46.140 46.140 45.001 1.139 RESID 103 (G): H 9.390 9.390 8.635 0.755 RESID 104 (T): N 109.290 109.290 113.889 -4.599 RESID 104 (T): C 174.290 174.290 174.497 -0.207 RESID 104 (T): CA 60.900 60.900 60.024 0.876 RESID 104 (T): CB 72.070 72.070 70.268 1.802 RESID 104 (T): H 7.290 7.290 7.742 -0.452 RESID 105 (N): C 175.050 175.050 174.467 0.583 RESID 105 (N): CA 52.880 52.880 53.125 -0.245 RESID 105 (N): CB 38.260 38.260 39.029 -0.769 RESID 106 (S): N 113.000 113.000 115.832 -2.832 RESID 106 (S): C 176.000 176.000 174.070 1.930 RESID 106 (S): CA 58.700 58.700 57.966 0.734 RESID 106 (S): CB 64.540 64.540 63.139 1.401 RESID 106 (S): H 7.450 7.450 7.375 0.075 RESID 107 (A): N 132.220 132.220 127.869 4.351 RESID 107 (A): C 176.610 176.610 176.778 -0.168 RESID 107 (A): CA 54.380 54.380 53.292 1.088 RESID 107 (A): CB 18.690 18.690 19.170 -0.480 RESID 107 (A): H 8.870 8.870 8.391 0.479 RESID 108 (F): N 116.050 116.050 115.433 0.617 RESID 108 (F): C 174.270 174.270 175.148 -0.878 RESID 108 (F): CA 56.140 56.140 55.895 0.244 RESID 108 (F): CB 40.520 40.520 38.793 1.727 RESID 108 (F): H 7.550 7.550 7.010 0.540 RESID 109 (Q): N 128.260 128.260 124.673 3.587 RESID 109 (Q): C 172.300 172.300 174.479 -2.179 RESID 109 (Q): CA 52.310 52.310 52.357 -0.047 RESID 109 (Q): CB 29.050 29.050 29.988 -0.938 RESID 109 (Q): H 9.060 9.060 8.311 0.749 RESID 110 (P): C 175.020 175.020 175.773 -0.753 RESID 110 (P): CA 61.550 61.550 62.399 -0.849 RESID 110 (P): CB 33.280 33.280 32.572 0.708 RESID 111 (Y): N 115.730 115.730 122.210 -6.480 RESID 111 (Y): C 173.850 173.850 174.880 -1.030 RESID 111 (Y): CA 56.470 56.470 56.976 -0.506 RESID 111 (Y): CB 38.650 38.650 40.014 -1.363 RESID 111 (Y): H 8.500 8.500 8.024 0.476 RESID 112 (G): N 103.570 103.570 111.490 -7.920 RESID 112 (G): C 172.020 172.020 172.449 -0.429 RESID 112 (G): CA 43.950 43.950 43.539 0.411 RESID 112 (G): H 8.110 8.110 7.897 0.213 RESID 113 (G): N 108.510 108.510 112.203 -3.693 RESID 113 (G): C 171.540 171.540 171.974 -0.434 RESID 113 (G): CA 46.120 46.120 45.357 0.763 RESID 113 (G): H 9.080 9.080 7.868 1.212 RESID 114 (L): N 120.270 120.270 117.778 2.492 RESID 114 (L): C 175.810 175.810 175.963 -0.153 RESID 114 (L): CA 53.920 53.920 54.495 -0.575 RESID 114 (L): CB 47.940 47.940 46.332 1.608 RESID 114 (L): H 8.620 8.620 8.409 0.211 RESID 115 (G): N 110.620 110.620 108.194 2.426 RESID 115 (G): C 171.560 171.560 172.522 -0.962 RESID 115 (G): CA 46.940 46.940 43.126 3.814 RESID 115 (G): H 9.000 9.000 8.897 0.103 RESID 116 (V): N 113.600 113.600 117.780 -4.180 RESID 116 (V): C 174.120 174.120 174.127 -0.007 RESID 116 (V): CA 58.970 58.970 60.919 -1.949 RESID 116 (V): CB 36.600 36.600 35.270 1.331 RESID 116 (V): H 8.680 8.680 7.821 0.859 RESID 117 (N): N 120.020 120.020 125.961 -5.941 RESID 117 (N): CA 52.190 52.190 52.000 0.190 RESID 117 (N): CB 42.450 42.450 38.663 3.787 RESID 117 (N): H 8.840 8.840 8.599 0.241 RESID 119 (T): C 174.350 174.350 173.370 0.980 RESID 119 (T): CA 63.140 63.140 59.565 3.575 RESID 119 (T): CB 70.170 70.170 71.347 -1.178 RESID 120 (T): N 114.120 114.120 113.755 0.365 RESID 120 (T): C 174.220 174.220 173.309 0.911 RESID 120 (T): CA 61.900 61.900 61.616 0.284 RESID 120 (T): CB 70.140 70.140 68.941 1.199 RESID 120 (T): H 7.570 7.570 8.041 -0.471 RESID 121 (F): N 121.230 121.230 124.835 -3.605 RESID 121 (F): C 174.910 174.910 174.507 0.403 RESID 121 (F): CA 58.720 58.720 57.566 1.153 RESID 121 (F): CB 40.470 40.470 41.864 -1.394 RESID 121 (F): H 7.830 7.830 8.400 -0.570 RESID 122 (F): C 175.070 175.070 175.385 -0.315 RESID 122 (F): CA 57.890 57.890 58.452 -0.562 RESID 122 (F): CB 39.870 39.870 39.901 -0.032 RESID 123 (D): N 122.170 122.170 120.985 1.185 RESID 123 (D): C 176.150 176.150 176.453 -0.303 RESID 123 (D): CA 54.530 54.530 54.679 -0.149 RESID 123 (D): CB 41.830 41.830 41.411 0.419 RESID 123 (D): H 7.950 7.950 8.354 -0.404 RESID 124 (E): N 122.690 122.690 124.029 -1.339 RESID 124 (E): C 176.630 176.630 177.029 -0.399 RESID 124 (E): CA 57.620 57.620 56.758 0.862 RESID 124 (E): CB 30.450 30.450 30.026 0.424 RESID 124 (E): H 8.340 8.340 8.710 -0.370 RESID 125 (D): N 121.280 121.280 119.293 1.987 RESID 125 (D): C 176.940 176.940 177.126 -0.186 RESID 125 (D): CA 55.180 55.180 56.631 -1.451 RESID 125 (D): CB 41.220 41.220 40.909 0.311 RESID 125 (D): H 8.310 8.310 8.527 -0.217 RESID 126 (L): N 122.830 122.830 119.399 3.431 RESID 126 (L): C 178.020 178.020 177.716 0.304 RESID 126 (L): CA 56.450 56.450 56.998 -0.548 RESID 126 (L): CB 42.150 42.150 42.039 0.111 RESID 126 (L): H 8.010 8.010 7.638 0.372 RESID 127 (A): N 122.660 122.660 119.407 3.253 RESID 127 (A): C 178.600 178.600 177.331 1.269 RESID 127 (A): CA 53.780 53.780 53.412 0.368 RESID 127 (A): CB 19.000 19.000 19.146 -0.146 RESID 127 (A): H 8.100 8.100 7.920 0.180 RESID 128 (S): N 113.740 113.740 110.098 3.642 RESID 128 (S): C 175.010 175.010 173.273 1.737 RESID 128 (S): CA 59.580 59.580 57.046 2.534 RESID 128 (S): CB 63.800 63.800 64.680 -0.880 RESID 128 (S): H 7.920 7.920 7.585 0.335 RESID 129 (N): N 120.300 120.300 124.382 -4.082 RESID 129 (N): C 175.590 175.590 175.683 -0.093 RESID 129 (N): CA 54.180 54.180 54.220 -0.040 RESID 129 (N): CB 38.900 38.900 39.854 -0.954 RESID 129 (N): H 8.120 8.120 8.969 -0.849 RESID 130 (R): N 120.630 120.630 118.561 2.069 RESID 130 (R): C 176.720 176.720 175.715 1.005 RESID 130 (R): CA 57.240 57.240 56.714 0.526 RESID 130 (R): CB 30.500 30.500 30.398 0.102 RESID 130 (R): H 8.050 8.050 8.340 -0.290 RESID 131 (K): N 121.150 121.150 122.321 -1.171 RESID 131 (K): C 176.750 176.750 175.607 1.143 RESID 131 (K): CA 57.050 57.050 55.386 1.664 RESID 131 (K): CB 32.870 32.870 32.249 0.620 RESID 131 (K): H 8.020 8.020 8.266 -0.246 RESID 132 (A): N 124.110 124.110 120.284 3.826 RESID 132 (A): C 177.680 177.680 176.553 1.127 RESID 132 (A): CA 53.070 53.070 54.020 -0.951 RESID 132 (A): CB 19.250 19.250 17.914 1.336 RESID 132 (A): H 8.010 8.010 8.480 -0.470 RESID 133 (Q): N 118.830 118.830 119.096 -0.266 RESID 133 (Q): C 176.380 176.380 176.371 0.009 RESID 133 (Q): CA 56.400 56.400 54.625 1.775 RESID 133 (Q): CB 29.670 29.670 32.054 -2.384 RESID 133 (Q): H 8.070 8.070 8.211 -0.141 RESID 134 (G): N 109.400 109.400 108.426 0.974 RESID 134 (G): C 174.060 174.060 174.505 -0.445 RESID 134 (G): CA 45.690 45.690 44.789 0.901 RESID 134 (G): H 8.150 8.150 8.506 -0.356 RESID 135 (F): N 120.480 120.480 120.855 -0.375 RESID 135 (F): C 176.000 176.000 174.297 1.703 RESID 135 (F): CA 58.370 58.370 58.124 0.245 RESID 135 (F): CB 39.710 39.710 38.570 1.140 RESID 135 (F): H 8.060 8.060 8.390 -0.330 RESID 136 (S): N 116.740 116.740 115.659 1.081 RESID 136 (S): C 174.620 174.620 174.442 0.178 RESID 136 (S): CA 58.870 58.870 58.228 0.642 RESID 136 (S): CB 64.200 64.200 64.175 0.025 RESID 136 (S): H 8.160 8.160 7.940 0.220 RESID 137 (S): N 117.650 117.650 120.869 -3.219 RESID 137 (S): C 174.410 174.410 173.634 0.776 RESID 137 (S): CA 58.880 58.880 58.033 0.847 RESID 137 (S): CB 64.140 64.140 63.844 0.296 RESID 137 (S): H 8.140 8.140 8.713 -0.573 RESID 138 (M): N 121.980 121.980 123.285 -1.305 RESID 138 (M): C 175.680 175.680 174.235 1.445 RESID 138 (M): CA 56.180 56.180 56.001 0.179 RESID 138 (M): CB 33.240 33.240 32.698 0.542 RESID 138 (M): H 8.110 8.110 8.434 -0.324 RESID 139 (K): N 122.110 122.110 120.106 2.004 RESID 139 (K): C 176.220 176.220 175.714 0.506 RESID 139 (K): CA 56.370 56.370 56.212 0.158 RESID 139 (K): CB 33.220 33.220 32.647 0.573 RESID 139 (K): H 8.140 8.140 8.178 -0.038 RESID 140 (L): N 123.860 123.860 121.189 2.671 RESID 140 (L): C 177.100 177.100 176.850 0.250 RESID 140 (L): CA 55.710 55.710 54.656 1.054 RESID 140 (L): CB 42.460 42.460 41.377 1.083 RESID 140 (L): H 8.140 8.140 8.314 -0.174 RESID 141 (Q): N 120.350 120.350 122.319 -1.969 RESID 141 (Q): C 175.170 175.170 174.669 0.501 RESID 141 (Q): CA 56.200 56.200 56.607 -0.407 RESID 141 (Q): CB 29.950 29.950 28.011 1.939 RESID 141 (Q): H 8.210 8.210 8.664 -0.454 RESID 142 (D): N 120.950 120.950 121.515 -0.565 RESID 142 (D): C 175.840 175.840 177.099 -1.259 RESID 142 (D): CA 54.700 54.700 54.419 0.281 RESID 142 (D): CB 41.760 41.760 41.188 0.572 RESID 142 (D): H 8.120 8.120 8.432 -0.312 RESID 143 (S): N 114.880 114.880 114.496 0.384 RESID 143 (S): C 173.290 173.290 173.365 -0.075 RESID 143 (S): CA 58.450 58.450 58.048 0.402 RESID 143 (S): CB 64.760 64.760 63.580 1.180 RESID 143 (S): H 7.960 7.960 8.084 -0.124 RESID 144 (W): N 123.110 123.110 122.564 0.546 RESID 144 (W): C 175.880 175.880 176.054 -0.174 RESID 144 (W): CA 56.420 56.420 55.892 0.528 RESID 144 (W): CB 31.160 31.160 30.569 0.591 RESID 144 (W): H 8.080 8.080 7.959 0.121 RESID 145 (G): N 110.410 110.410 111.903 -1.493 RESID 145 (G): C 172.870 172.870 173.676 -0.806 RESID 145 (G): CA 45.130 45.130 44.706 0.424 RESID 145 (G): H 8.660 8.660 8.643 0.017 RESID 148 (G): C 171.800 171.800 173.921 -2.121 RESID 148 (G): CA 44.140 44.140 45.597 -1.457 RESID 149 (E): N 123.070 123.070 119.089 3.981 RESID 149 (E): C 174.210 174.210 174.527 -0.317 RESID 149 (E): CA 55.120 55.120 56.348 -1.228 RESID 149 (E): CB 37.410 37.410 33.945 3.465 RESID 149 (E): H 8.550 8.550 7.981 0.569 RESID 150 (L): N 126.130 126.130 125.639 0.491 RESID 150 (L): C 174.410 174.410 175.577 -1.167 RESID 150 (L): CA 54.260 54.260 53.326 0.934 RESID 150 (L): CB 47.510 47.510 45.909 1.601 RESID 150 (L): H 8.550 8.550 8.251 0.299 RESID 151 (G): N 109.500 109.500 111.175 -1.675 RESID 151 (G): C 170.610 170.610 172.733 -2.123 RESID 151 (G): CA 45.980 45.980 43.530 2.450 RESID 151 (G): H 8.090 8.090 8.307 -0.217 RESID 152 (F): N 110.960 110.960 122.506 -11.546 RESID 152 (F): C 171.510 171.510 174.385 -2.875 RESID 152 (F): CA 58.170 58.170 55.826 2.344 RESID 152 (F): CB 41.690 41.690 41.046 0.644 RESID 152 (F): H 8.380 8.380 8.292 0.088 RESID 153 (D): N 118.880 118.880 128.631 -9.751 RESID 153 (D): C 176.520 176.520 175.174 1.346 RESID 153 (D): CA 52.940 52.940 53.821 -0.881 RESID 153 (D): CB 44.540 44.540 42.982 1.558 RESID 153 (D): H 7.970 7.970 8.434 -0.464 RESID 154 (Y): N 123.630 123.630 125.123 -1.493 RESID 154 (Y): C 175.610 175.610 174.327 1.283 RESID 154 (Y): CA 57.310 57.310 57.526 -0.216 RESID 154 (Y): CB 42.040 42.040 42.575 -0.535 RESID 154 (Y): H 9.730 9.730 9.322 0.408 RESID 155 (M): N 126.190 126.190 124.317 1.873 RESID 155 (M): C 174.970 174.970 175.266 -0.296 RESID 155 (M): CA 54.720 54.720 56.081 -1.361 RESID 155 (M): CB 28.300 28.300 32.512 -4.212 RESID 155 (M): H 8.600 8.600 8.911 -0.311 RESID 156 (L): N 125.290 125.290 124.539 0.751 RESID 156 (L): C 177.680 177.680 177.918 -0.238 RESID 156 (L): CA 56.040 56.040 55.080 0.961 RESID 156 (L): CB 43.040 43.040 43.256 -0.216 RESID 156 (L): H 9.190 9.190 8.640 0.550 RESID 157 (N): N 114.690 114.690 117.074 -2.384 RESID 157 (N): C 173.640 173.640 177.715 -4.075 RESID 157 (N): CA 52.650 52.650 56.324 -3.674 RESID 157 (N): CB 37.270 37.270 36.685 0.584 RESID 157 (N): H 8.060 8.060 8.261 -0.201 RESID 158 (E): N 114.530 114.530 120.546 -6.016 RESID 158 (E): C 176.090 176.090 177.478 -1.388 RESID 158 (E): CA 60.010 60.010 58.404 1.607 RESID 158 (E): CB 29.730 29.730 29.926 -0.196 RESID 158 (E): H 8.560 8.560 8.349 0.211 RESID 159 (H): N 110.480 110.480 116.447 -5.967 RESID 159 (H): C 173.130 173.130 173.927 -0.797 RESID 159 (H): CA 56.770 56.770 54.056 2.714 RESID 159 (H): CB 32.630 32.630 29.475 3.155 RESID 159 (H): H 8.190 8.190 7.862 0.328 RESID 160 (A): N 122.890 122.890 120.533 2.357 RESID 160 (A): C 176.200 176.200 175.100 1.100 RESID 160 (A): CA 51.730 51.730 53.646 -1.916 RESID 160 (A): CB 21.560 21.560 18.784 2.776 RESID 160 (A): H 8.400 8.400 7.823 0.577 RESID 161 (L): N 116.540 116.540 118.448 -1.908 RESID 161 (L): C 174.930 174.930 176.420 -1.490 RESID 161 (L): CA 54.280 54.280 54.248 0.032 RESID 161 (L): CB 45.640 45.640 44.260 1.380 RESID 161 (L): H 8.590 8.590 8.411 0.179 RESID 162 (F): N 121.780 121.780 124.960 -3.180 RESID 162 (F): C 171.960 171.960 174.664 -2.704 RESID 162 (F): CA 56.420 56.420 57.556 -1.136 RESID 162 (F): CB 43.340 43.340 42.084 1.256 RESID 162 (F): H 9.180 9.180 9.181 -0.001 RESID 163 (N): N 127.850 127.850 122.979 4.871 RESID 163 (N): C 171.320 171.320 174.043 -2.723 RESID 163 (N): CA 52.340 52.340 52.205 0.135 RESID 163 (N): CB 46.410 46.410 41.688 4.722 RESID 163 (N): H 7.700 7.700 9.076 -1.376 RESID 164 (M): N 119.950 119.950 122.540 -2.590 RESID 164 (M): C 172.830 172.830 174.631 -1.801 RESID 164 (M): CA 55.180 55.180 54.363 0.817 RESID 164 (M): CB 37.770 37.770 37.324 0.446 RESID 164 (M): H 7.070 7.070 8.298 -1.228 RESID 165 (A): N 120.600 120.600 122.775 -2.175 RESID 165 (A): C 174.240 174.240 175.298 -1.058 RESID 165 (A): CA 51.630 51.630 51.655 -0.025 RESID 165 (A): CB 22.330 22.330 20.729 1.601 RESID 165 (A): H 8.290 8.290 8.688 -0.398 RESID 166 (V): N 117.900 117.900 117.149 0.751 RESID 166 (V): C 172.950 172.950 174.832 -1.882 RESID 166 (V): CA 59.710 59.710 60.204 -0.494 RESID 166 (V): CB 35.290 35.290 35.477 -0.187 RESID 166 (V): H 8.720 8.720 8.402 0.318 RESID 171 (I): C 175.750 175.750 175.221 0.529 RESID 171 (I): CA 61.720 61.720 60.677 1.043 RESID 171 (I): CB 39.300 39.300 37.811 1.489 RESID 172 (D): N 124.070 124.070 121.640 2.430 RESID 172 (D): C 176.590 176.590 176.431 0.159 RESID 172 (D): CA 54.460 54.460 54.289 0.171 RESID 172 (D): CB 41.410 41.410 41.726 -0.316 RESID 172 (D): H 8.460 8.460 7.798 0.662 RESID 173 (T): N 115.570 115.570 116.275 -0.705 RESID 173 (T): C 175.030 175.030 174.295 0.735 RESID 173 (T): CA 62.680 62.680 63.036 -0.356 RESID 173 (T): CB 69.840 69.840 69.611 0.230 RESID 173 (T): H 8.080 8.080 8.334 -0.254 RESID 174 (K): N 122.680 122.680 123.937 -1.257 RESID 174 (K): C 176.340 176.340 175.010 1.330 RESID 174 (K): CA 56.820 56.820 55.823 0.997 RESID 174 (K): CB 32.790 32.790 32.016 0.774 RESID 174 (K): H 8.180 8.180 8.662 -0.482 RESID 175 (A): N 124.050 124.050 124.484 -0.434 RESID 175 (A): C 177.550 177.550 176.807 0.743 RESID 175 (A): CA 52.840 52.840 52.519 0.321 RESID 175 (A): CB 19.580 19.580 19.901 -0.321 RESID 175 (A): H 8.050 8.050 8.222 -0.172 RESID 176 (S): N 114.920 114.920 116.486 -1.566 RESID 176 (S): C 174.240 174.240 173.289 0.951 RESID 176 (S): CA 58.390 58.390 58.440 -0.050 RESID 176 (S): CB 64.370 64.370 61.824 2.546 RESID 176 (S): H 8.070 8.070 8.338 -0.268 RESID 177 (I): N 121.650 121.650 122.596 -0.946 RESID 177 (I): C 174.990 174.990 175.279 -0.289 RESID 177 (I): CA 61.570 61.570 61.288 0.282 RESID 177 (I): CB 39.100 39.100 39.844 -0.744 RESID 177 (I): H 7.960 7.960 7.865 0.095 RESID 178 (N): N 127.040 127.040 125.553 1.487 RESID 178 (N): C 179.160 179.160 175.164 3.996 RESID 178 (N): CA 55.100 55.100 54.000 1.100 RESID 178 (N): CB 41.300 41.300 39.034 2.266 RESID 178 (N): H 7.850 7.850 8.584 -0.734 RESID 180 (P): C 177.520 177.520 176.288 1.232 RESID 180 (P): CA 63.980 63.980 63.212 0.768 RESID 180 (P): CB 32.190 32.190 30.546 1.644 RESID 181 (S): N 115.600 115.600 119.166 -3.566 RESID 181 (S): C 174.710 174.710 174.972 -0.262 RESID 181 (S): CA 58.900 58.900 58.421 0.479 RESID 181 (S): CB 64.070 64.070 63.644 0.426 RESID 181 (S): H 8.260 8.260 8.762 -0.502 RESID 182 (A): N 125.880 125.880 124.822 1.058 RESID 182 (A): C 177.560 177.560 176.625 0.935 RESID 182 (A): CA 53.090 53.090 51.698 1.392 RESID 182 (A): CB 19.310 19.310 19.480 -0.170 RESID 182 (A): H 8.130 8.130 8.156 -0.026 RESID 183 (L): N 119.980 119.980 120.578 -0.598 RESID 183 (L): C 177.850 177.850 176.957 0.893 RESID 183 (L): CA 55.650 55.650 55.253 0.397 RESID 183 (L): CB 42.530 42.530 42.505 0.025 RESID 183 (L): H 7.940 7.940 8.260 -0.320 RESID 184 (G): N 109.250 109.250 112.332 -3.082 RESID 184 (G): C 174.250 174.250 173.836 0.414 RESID 184 (G): CA 45.830 45.830 45.075 0.756 RESID 184 (G): H 8.150 8.150 8.759 -0.609 RESID 185 (V): N 118.830 118.830 121.570 -2.740 RESID 185 (V): C 175.890 175.890 174.528 1.362 RESID 185 (V): CA 62.740 62.740 62.432 0.308 RESID 185 (V): CB 32.770 32.770 31.379 1.391 RESID 185 (V): H 7.760 7.760 8.227 -0.467 RESID 186 (N): N 121.850 121.850 123.208 -1.358 RESID 186 (N): C 174.970 174.970 175.067 -0.097 RESID 186 (N): CA 53.590 53.590 52.729 0.861 RESID 186 (N): CB 39.160 39.160 39.127 0.033 RESID 186 (N): H 8.380 8.380 8.309 0.071 RESID 187 (K): N 122.120 122.120 122.209 -0.089 RESID 187 (K): C 176.490 176.490 176.080 0.410 RESID 187 (K): CA 56.750 56.750 56.746 0.004 RESID 187 (K): CB 33.250 33.250 33.033 0.217 RESID 187 (K): H 8.140 8.140 8.336 -0.196 RESID 188 (T): N 115.250 115.250 110.523 4.727 RESID 188 (T): C 174.250 174.250 174.888 -0.638 RESID 188 (T): CA 62.360 62.360 62.107 0.253 RESID 188 (T): CB 70.280 70.280 69.371 0.909 RESID 188 (T): H 8.100 8.100 8.140 -0.040 RESID 189 (K): N 123.780 123.780 123.137 0.643 RESID 189 (K): C 176.090 176.090 176.588 -0.498 RESID 189 (K): CA 56.590 56.590 56.829 -0.239 RESID 189 (K): CB 33.350 33.350 33.031 0.319 RESID 189 (K): H 8.110 8.110 8.251 -0.141 RESID 190 (V): N 120.920 120.920 118.656 2.264 RESID 190 (V): C 175.590 175.590 175.068 0.522 RESID 190 (V): CA 62.400 62.400 62.985 -0.585 RESID 190 (V): CB 32.990 32.990 31.433 1.557 RESID 190 (V): H 8.040 8.040 8.579 -0.539 RESID 191 (D): N 123.790 123.790 125.368 -1.578 RESID 191 (D): C 175.750 175.750 177.149 -1.399 RESID 191 (D): CA 54.650 54.650 55.429 -0.779 RESID 191 (D): CB 41.450 41.450 41.294 0.156 RESID 191 (D): H 8.240 8.240 8.424 -0.184 RESID 192 (V): N 118.850 118.850 115.291 3.559 RESID 192 (V): C 175.380 175.380 174.400 0.980 RESID 192 (V): CA 62.110 62.110 62.839 -0.729 RESID 192 (V): CB 33.290 33.290 32.499 0.791 RESID 192 (V): H 7.860 7.860 7.680 0.180 RESID 193 (D): N 124.190 124.190 121.157 3.033 RESID 193 (D): C 175.630 175.630 176.075 -0.445 RESID 193 (D): CA 54.540 54.540 53.733 0.807 RESID 193 (D): CB 41.410 41.410 41.648 -0.238 RESID 193 (D): H 8.310 8.310 8.317 -0.007 RESID 194 (V): N 119.580 119.580 119.943 -0.363 RESID 194 (V): C 174.950 174.950 176.487 -1.537 RESID 194 (V): CA 61.770 61.770 63.940 -2.170 RESID 194 (V): CB 33.680 33.680 32.632 1.048 RESID 194 (V): H 7.890 7.890 8.056 -0.166 RESID 195 (D): N 125.660 125.660 119.443 6.217 RESID 195 (D): C 174.290 174.290 174.062 0.228 RESID 195 (D): CA 51.940 51.940 52.228 -0.288 RESID 195 (D): CB 40.950 40.950 41.208 -0.258 RESID 195 (D): H 8.410 8.410 7.964 0.446 RESID 198 (V): C 173.940 173.940 174.323 -0.383 RESID 198 (V): CA 61.270 61.270 61.233 0.038 RESID 198 (V): CB 35.910 35.910 32.288 3.622 RESID 199 (Y): N 123.780 123.780 125.881 -2.101 RESID 199 (Y): C 174.150 174.150 174.127 0.023 RESID 199 (Y): CA 56.220 56.220 57.582 -1.362 RESID 199 (Y): CB 41.660 41.660 43.030 -1.370 RESID 199 (Y): H 8.540 8.540 8.374 0.166 RESID 200 (M): N 123.920 123.920 124.471 -0.551 RESID 200 (M): C 173.810 173.810 173.949 -0.139 RESID 200 (M): CA 54.710 54.710 54.799 -0.089 RESID 200 (M): CB 37.110 37.110 36.349 0.761 RESID 200 (M): H 9.130 9.130 8.486 0.644 RESID 201 (I): N 123.670 123.670 124.104 -0.434 RESID 201 (I): C 174.030 174.030 173.394 0.636 RESID 201 (I): CA 59.820 59.820 59.069 0.751 RESID 201 (I): CB 41.720 41.720 42.434 -0.714 RESID 201 (I): H 8.030 8.030 8.609 -0.579 RESID 202 (G): N 112.910 112.910 112.741 0.169 RESID 202 (G): C 170.280 170.280 171.623 -1.343 RESID 202 (G): CA 46.800 46.800 45.216 1.584 RESID 202 (G): H 8.580 8.580 8.201 0.379 RESID 203 (F): N 116.240 116.240 115.914 0.326 RESID 203 (F): C 173.940 173.940 173.848 0.092 RESID 203 (F): CA 55.890 55.890 54.210 1.680 RESID 203 (F): CB 45.060 45.060 42.158 2.902 RESID 203 (F): H 8.620 8.620 9.151 -0.531 RESID 204 (G): N 105.610 105.610 107.443 -1.833 RESID 204 (G): C 171.190 171.190 171.479 -0.289 RESID 204 (G): CA 46.720 46.720 45.194 1.526 RESID 204 (G): H 8.960 8.960 9.140 -0.180 RESID 205 (Y): N 121.160 121.160 114.161 6.999 RESID 205 (Y): C 173.030 173.030 173.572 -0.542 RESID 205 (Y): CA 57.190 57.190 56.435 0.755 RESID 205 (Y): CB 44.400 44.400 41.068 3.332 RESID 205 (Y): H 9.380 9.380 7.891 1.489 RESID 206 (K): N 126.970 126.970 123.492 3.478 RESID 206 (K): C 174.210 174.210 176.034 -1.824 RESID 206 (K): CA 54.770 54.770 55.390 -0.620 RESID 206 (K): CB 34.440 34.440 33.397 1.043 RESID 206 (K): H 8.380 8.380 8.449 -0.069 RESID 207 (F): N 126.330 126.330 125.234 1.096 RESID 207 (F): C 175.020 175.020 174.688 0.332 RESID 207 (F): CA 58.170 58.170 59.018 -0.848 RESID 207 (F): CB 40.920 40.920 39.365 1.555 RESID 207 (F): H 9.290 9.290 8.242 1.048 RESID 208 (L): N 122.740 122.740 127.666 -4.926 RESID 208 (L): C 176.510 176.510 176.521 -0.011 RESID 208 (L): CA 54.910 54.910 53.837 1.073 RESID 208 (L): CB 43.830 43.830 44.661 -0.831 RESID 208 (L): H 8.310 8.310 8.027 0.283 N HA C CA CB H RESID 3 (K): -1.541 ----- -0.735 -0.350 -0.379 0.451 RESID 4 (A): -0.977 ----- 0.107 0.618 -0.315 0.339 RESID 5 (G): 0.662 ----- 0.710 0.740 ----- 1.182 RESID 6 (D): 0.807 ----- -0.569 1.935 -0.468 0.183 RESID 7 (F): 2.085 ----- -0.939 -0.603 0.643 0.058 RESID 8 (I): 7.951 ----- -0.513 0.882 0.229 0.913 RESID 9 (I): 1.846 ----- -1.352 -0.770 1.009 0.761 RESID 10 (R): 1.930 ----- 0.908 -1.526 -3.267 1.161 RESID 11 (G): -2.893 ----- 0.279 -0.550 ----- 0.457 RESID 12 (G): -0.856 ----- -0.880 1.035 ----- -0.089 RESID 13 (F): 1.234 ----- 0.550 -0.645 -3.391 -0.317 RESID 14 (A): 5.503 ----- 0.306 -1.152 -1.381 0.251 RESID 15 (T): 5.163 ----- ----- 0.061 -0.621 0.589 RESID 18 (P): ----- ----- 0.626 -0.515 0.400 ----- RESID 19 (D): 1.338 ----- 0.803 1.127 -1.238 0.389 RESID 20 (D): -0.637 ----- 1.076 -1.287 -0.301 -0.490 RESID 21 (S): 4.080 ----- 2.090 1.942 0.099 0.622 RESID 22 (S): -0.507 ----- 1.263 1.236 0.955 -0.243 RESID 23 (S): -3.284 ----- 0.504 0.863 -0.029 -0.342 RESID 24 (D): 1.119 ----- 1.417 0.205 -0.038 -0.267 RESID 25 (I): -1.035 ----- 0.153 1.405 0.163 -0.459 RESID 26 (K): -1.543 ----- 0.523 0.608 -1.837 -0.181 RESID 27 (L): 1.182 ----- 0.333 -0.874 0.155 -0.364 RESID 28 (D): -0.186 ----- 1.350 0.856 0.939 0.017 RESID 29 (G): -0.779 ----- 1.957 0.901 ----- 0.111 RESID 30 (A): 2.227 ----- 0.626 1.555 -1.977 -0.179 RESID 31 (K): -2.567 ----- 0.564 0.959 1.792 -0.513 RESID 32 (Q): -2.469 ----- -0.706 -0.990 0.743 -0.068 RESID 33 (R): 1.493 ----- 0.202 -1.094 2.067 -0.662 RESID 34 (G): 1.759 ----- 0.984 1.370 ----- 0.109 RESID 35 (T): 5.053 ----- 0.909 -0.899 1.411 -0.308 RESID 36 (K): 0.441 ----- 1.033 0.337 0.596 -0.376 RESID 37 (A): -1.462 ----- 0.522 -0.287 -0.001 -0.351 RESID 38 (T): 0.712 ----- 0.834 -1.183 0.579 -0.331 RESID 39 (V): 1.457 ----- 1.744 0.882 0.982 0.083 RESID 40 (D): 2.004 ----- 0.031 1.026 -2.387 0.159 RESID 41 (S): 1.369 ----- -0.731 0.585 0.810 -0.625 RESID 42 (D): 3.975 ----- 1.061 -0.289 1.003 -0.117 RESID 43 (T): 6.592 ----- 0.934 2.544 -1.007 0.507 RESID 44 (Q): 2.579 ----- 0.078 0.452 1.416 0.761 RESID 45 (L): -0.669 ----- -0.269 -0.680 -0.814 -0.134 RESID 46 (G): 1.774 ----- -1.267 0.432 ----- 1.027 RESID 47 (L): -3.502 ----- 0.132 0.180 0.802 0.555 RESID 48 (T): -6.770 ----- 0.110 -2.415 0.567 0.219 RESID 49 (F): -3.724 ----- -0.471 -0.986 0.726 -0.412 RESID 50 (T): -0.484 ----- -0.627 1.219 4.756 0.902 RESID 51 (Y): -1.176 ----- -0.611 -0.610 2.822 -0.415 RESID 52 (M): 3.753 ----- -0.241 -4.254 -4.983 -0.363 RESID 53 (F): -2.981 ----- -0.447 0.169 -1.404 -0.663 RESID 54 (A): -2.218 ----- -1.072 -2.089 4.107 0.227 RESID 55 (D): -2.247 ----- -1.268 3.549 -0.195 0.004 RESID 56 (K): -9.981 ----- -0.820 -1.415 0.709 -0.211 RESID 57 (W): -7.469 ----- -2.310 -2.894 2.899 -1.689 RESID 58 (G): -1.986 ----- 0.572 -0.672 ----- 1.285 RESID 59 (V): -1.162 ----- -1.180 0.061 1.469 1.189 RESID 60 (E): 4.395 ----- -1.023 -2.261 2.444 0.442 RESID 61 (L): 0.635 ----- -1.225 -1.285 3.309 -0.223 RESID 62 (V): 7.514 ----- -0.309 2.248 0.731 0.719 RESID 63 (A): 0.558 ----- -1.438 0.203 0.737 0.243 RESID 64 (A): -5.109 ----- -0.031 0.724 0.864 0.027 RESID 65 (T): 0.716 ----- -1.745 -0.069 2.440 0.319 RESID 66 (P): ----- ----- 1.624 0.215 0.168 ----- RESID 67 (F): 6.409 ----- 2.094 1.956 -0.197 1.107 RESID 68 (N): -2.354 ----- 1.172 0.901 -0.920 -0.454 RESID 69 (H): 4.691 ----- -0.196 0.379 -0.648 0.453 RESID 70 (Q): 1.187 ----- 0.398 0.141 0.053 -0.502 RESID 71 (V): 4.262 ----- -0.368 0.189 0.110 -0.374 RESID 72 (D): 2.872 ----- 0.372 -0.082 -0.307 0.487 RESID 73 (V): 4.863 ----- -0.158 -0.259 -0.625 -0.752 RESID 74 (K): 4.741 ----- -0.328 0.674 -0.840 -0.039 RESID 75 (G): 0.259 ----- -0.182 0.830 ----- 0.024 RESID 76 (L): -1.159 ----- 1.066 -0.185 0.215 -0.146 RESID 77 (G): 3.308 ----- -0.406 1.143 ----- -0.036 RESID 78 (P): ----- ----- 0.958 0.393 0.694 ----- RESID 79 (G): -1.294 ----- 1.329 0.714 ----- 0.156 RESID 80 (L): 0.569 ----- 1.824 0.808 -0.986 0.003 RESID 81 (D): -4.350 ----- 0.463 0.371 -0.605 -0.547 RESID 82 (G): 0.362 ----- 0.296 1.341 ----- 0.324 RESID 83 (K): 1.343 ----- 0.857 0.131 0.447 -0.211 RESID 84 (L): -2.951 ----- -0.824 -0.034 0.051 -0.564 RESID 85 (A): 1.229 ----- -0.658 -0.222 0.848 -0.147 RESID 86 (D): 0.929 ----- 0.975 -0.168 0.013 -0.040 RESID 87 (I): 6.790 ----- 0.698 0.854 -0.868 -0.366 RESID 88 (K): 1.746 ----- -1.201 0.908 -0.492 -0.154 RESID 89 (Q): 0.300 ----- -0.542 -0.655 2.136 -0.339 RESID 90 (L): 1.597 ----- -1.283 0.633 1.639 0.384 RESID 92 (P): ----- ----- -2.620 -0.087 -0.133 ----- RESID 93 (T): 3.107 ----- -2.606 0.375 2.775 0.101 RESID 94 (L): 5.199 ----- 0.749 -0.100 2.058 0.591 RESID 95 (L): 3.446 ----- 0.095 1.140 0.371 1.396 RESID 96 (L): 2.459 ----- -0.463 0.817 1.843 0.472 RESID 97 (Q): 3.357 ----- 0.594 0.204 2.721 1.604 RESID 98 (Y): 7.977 ----- -0.888 -0.577 1.728 0.808 RESID 99 (Y): 4.589 ----- -0.816 -3.313 1.791 0.274 RESID 100 (P): ----- ----- 1.117 -0.058 0.167 ----- RESID 101 (M): -2.761 ----- 1.747 -1.237 -1.777 1.422 RESID 102 (G): 9.821 ----- 0.661 0.985 ----- 1.052 RESID 103 (G): -0.562 ----- 0.093 1.139 ----- 0.755 RESID 104 (T): -4.599 ----- -0.207 0.876 1.802 -0.452 RESID 105 (N): ----- ----- 0.583 -0.245 -0.769 ----- RESID 106 (S): -2.832 ----- 1.930 0.734 1.401 0.075 RESID 107 (A): 4.351 ----- -0.168 1.088 -0.480 0.479 RESID 108 (F): 0.617 ----- -0.878 0.244 1.727 0.540 RESID 109 (Q): 3.587 ----- -2.179 -0.047 -0.938 0.749 RESID 110 (P): ----- ----- -0.753 -0.849 0.708 ----- RESID 111 (Y): -6.480 ----- -1.030 -0.506 -1.363 0.476 RESID 112 (G): -7.920 ----- -0.429 0.411 ----- 0.213 RESID 113 (G): -3.693 ----- -0.434 0.763 ----- 1.212 RESID 114 (L): 2.492 ----- -0.153 -0.575 1.608 0.211 RESID 115 (G): 2.426 ----- -0.962 3.814 ----- 0.103 RESID 116 (V): -4.180 ----- -0.007 -1.949 1.331 0.859 RESID 117 (N): -5.941 ----- ----- 0.190 3.787 0.241 RESID 119 (T): ----- ----- 0.980 3.575 -1.178 ----- RESID 120 (T): 0.365 ----- 0.911 0.284 1.199 -0.471 RESID 121 (F): -3.605 ----- 0.403 1.153 -1.394 -0.570 RESID 122 (F): ----- ----- -0.315 -0.562 -0.032 ----- RESID 123 (D): 1.185 ----- -0.303 -0.149 0.419 -0.404 RESID 124 (E): -1.339 ----- -0.399 0.862 0.424 -0.370 RESID 125 (D): 1.987 ----- -0.186 -1.451 0.311 -0.217 RESID 126 (L): 3.431 ----- 0.304 -0.548 0.111 0.372 RESID 127 (A): 3.253 ----- 1.269 0.368 -0.146 0.180 RESID 128 (S): 3.642 ----- 1.737 2.534 -0.880 0.335 RESID 129 (N): -4.082 ----- -0.093 -0.040 -0.954 -0.849 RESID 130 (R): 2.069 ----- 1.005 0.526 0.102 -0.290 RESID 131 (K): -1.171 ----- 1.143 1.664 0.620 -0.246 RESID 132 (A): 3.826 ----- 1.127 -0.951 1.336 -0.470 RESID 133 (Q): -0.266 ----- 0.009 1.775 -2.384 -0.141 RESID 134 (G): 0.974 ----- -0.445 0.901 ----- -0.356 RESID 135 (F): -0.375 ----- 1.703 0.245 1.140 -0.330 RESID 136 (S): 1.081 ----- 0.178 0.642 0.025 0.220 RESID 137 (S): -3.219 ----- 0.776 0.847 0.296 -0.573 RESID 138 (M): -1.305 ----- 1.445 0.179 0.542 -0.324 RESID 139 (K): 2.004 ----- 0.506 0.158 0.573 -0.038 RESID 140 (L): 2.671 ----- 0.250 1.054 1.083 -0.174 RESID 141 (Q): -1.969 ----- 0.501 -0.407 1.939 -0.454 RESID 142 (D): -0.565 ----- -1.259 0.281 0.572 -0.312 RESID 143 (S): 0.384 ----- -0.075 0.402 1.180 -0.124 RESID 144 (W): 0.546 ----- -0.174 0.528 0.591 0.121 RESID 145 (G): -1.493 ----- -0.806 0.424 ----- 0.017 RESID 148 (G): ----- ----- -2.121 -1.457 ----- ----- RESID 149 (E): 3.981 ----- -0.317 -1.228 3.465 0.569 RESID 150 (L): 0.491 ----- -1.167 0.934 1.601 0.299 RESID 151 (G): -1.675 ----- -2.123 2.450 ----- -0.217 RESID 152 (F): -11.546 ----- -2.875 2.344 0.644 0.088 RESID 153 (D): -9.751 ----- 1.346 -0.881 1.558 -0.464 RESID 154 (Y): -1.493 ----- 1.283 -0.216 -0.535 0.408 RESID 155 (M): 1.873 ----- -0.296 -1.361 -4.212 -0.311 RESID 156 (L): 0.751 ----- -0.238 0.961 -0.216 0.550 RESID 157 (N): -2.384 ----- -4.075 -3.674 0.584 -0.201 RESID 158 (E): -6.016 ----- -1.388 1.607 -0.196 0.211 RESID 159 (H): -5.967 ----- -0.797 2.714 3.155 0.328 RESID 160 (A): 2.357 ----- 1.100 -1.916 2.776 0.577 RESID 161 (L): -1.908 ----- -1.490 0.032 1.380 0.179 RESID 162 (F): -3.180 ----- -2.704 -1.136 1.256 -0.001 RESID 163 (N): 4.871 ----- -2.723 0.135 4.722 -1.376 RESID 164 (M): -2.590 ----- -1.801 0.817 0.446 -1.228 RESID 165 (A): -2.175 ----- -1.058 -0.025 1.601 -0.398 RESID 166 (V): 0.751 ----- -1.882 -0.494 -0.187 0.318 RESID 171 (I): ----- ----- 0.529 1.043 1.489 ----- RESID 172 (D): 2.430 ----- 0.159 0.171 -0.316 0.662 RESID 173 (T): -0.705 ----- 0.735 -0.356 0.230 -0.254 RESID 174 (K): -1.257 ----- 1.330 0.997 0.774 -0.482 RESID 175 (A): -0.434 ----- 0.743 0.321 -0.321 -0.172 RESID 176 (S): -1.566 ----- 0.951 -0.050 2.546 -0.268 RESID 177 (I): -0.946 ----- -0.289 0.282 -0.744 0.095 RESID 178 (N): 1.487 ----- 3.996 1.100 2.266 -0.734 RESID 180 (P): ----- ----- 1.232 0.768 1.644 ----- RESID 181 (S): -3.566 ----- -0.262 0.479 0.426 -0.502 RESID 182 (A): 1.058 ----- 0.935 1.392 -0.170 -0.026 RESID 183 (L): -0.598 ----- 0.893 0.397 0.025 -0.320 RESID 184 (G): -3.082 ----- 0.414 0.756 ----- -0.609 RESID 185 (V): -2.740 ----- 1.362 0.308 1.391 -0.467 RESID 186 (N): -1.358 ----- -0.097 0.861 0.033 0.071 RESID 187 (K): -0.089 ----- 0.410 0.004 0.217 -0.196 RESID 188 (T): 4.727 ----- -0.638 0.253 0.909 -0.040 RESID 189 (K): 0.643 ----- -0.498 -0.239 0.319 -0.141 RESID 190 (V): 2.264 ----- 0.522 -0.585 1.557 -0.539 RESID 191 (D): -1.578 ----- -1.399 -0.779 0.156 -0.184 RESID 192 (V): 3.559 ----- 0.980 -0.729 0.791 0.180 RESID 193 (D): 3.033 ----- -0.445 0.807 -0.238 -0.007 RESID 194 (V): -0.363 ----- -1.537 -2.170 1.048 -0.166 RESID 195 (D): 6.217 ----- 0.228 -0.288 -0.258 0.446 RESID 198 (V): ----- ----- -0.383 0.038 3.622 ----- RESID 199 (Y): -2.101 ----- 0.023 -1.362 -1.370 0.166 RESID 200 (M): -0.551 ----- -0.139 -0.089 0.761 0.644 RESID 201 (I): -0.434 ----- 0.636 0.751 -0.714 -0.579 RESID 202 (G): 0.169 ----- -1.343 1.584 ----- 0.379 RESID 203 (F): 0.326 ----- 0.092 1.680 2.902 -0.531 RESID 204 (G): -1.833 ----- -0.289 1.526 ----- -0.180 RESID 205 (Y): 6.999 ----- -0.542 0.755 3.332 1.489 RESID 206 (K): 3.478 ----- -1.824 -0.620 1.043 -0.069 RESID 207 (F): 1.096 ----- 0.332 -0.848 1.555 1.048 RESID 208 (L): -4.926 ----- -0.011 1.073 -0.831 0.283 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 180 Average Difference: -0.263 +/- 3.469 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 192 Average Difference: 0.009 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 193 Average Difference: -0.195 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 170 Average Difference: -0.512 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 180 Average Difference: -0.057 +/- 0.542 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.547 0.763 RESID 3 (K): N 122.080 122.080 120.630 1.450 RESID 3 (K): C 173.490 173.490 174.868 -1.378 RESID 3 (K): CA 55.050 55.050 55.448 -0.398 RESID 3 (K): CB 35.380 35.380 35.871 -0.491 RESID 3 (K): H 8.620 8.620 8.457 0.163 RESID 4 (A): N 120.860 120.860 122.642 -1.782 RESID 4 (A): C 178.190 178.190 178.247 -0.057 RESID 4 (A): CA 53.480 53.480 53.137 0.343 RESID 4 (A): CB 18.140 18.140 18.713 -0.573 RESID 4 (A): H 8.580 8.580 8.352 0.228 RESID 5 (G): N 112.890 112.890 111.262 1.628 RESID 5 (G): C 173.830 173.830 173.423 0.407 RESID 5 (G): CA 44.880 44.880 44.585 0.295 RESID 5 (G): H 9.210 9.210 8.291 0.919 RESID 6 (D): N 121.590 121.590 120.721 0.869 RESID 6 (D): C 174.380 174.380 174.346 0.034 RESID 6 (D): CA 55.790 55.790 53.453 2.337 RESID 6 (D): CB 41.760 41.760 42.768 -1.008 RESID 6 (D): H 7.620 7.620 7.508 0.112 RESID 7 (F): N 120.860 120.860 125.659 -4.799 RESID 7 (F): C 174.050 174.050 173.873 0.177 RESID 7 (F): CA 56.110 56.110 56.455 -0.345 RESID 7 (F): CB 42.550 42.550 41.311 1.239 RESID 7 (F): H 8.250 8.250 8.550 -0.300 RESID 8 (I): N 127.950 127.950 121.125 6.825 RESID 8 (I): C 174.000 174.000 173.447 0.553 RESID 8 (I): CA 61.160 61.160 59.472 1.688 RESID 8 (I): CB 42.660 42.660 42.001 0.659 RESID 8 (I): H 9.230 9.230 7.929 1.301 RESID 9 (I): N 125.380 125.380 121.391 3.989 RESID 9 (I): C 173.630 173.630 175.126 -1.496 RESID 9 (I): CA 59.600 59.600 59.927 -0.327 RESID 9 (I): CB 41.180 41.180 40.464 0.716 RESID 9 (I): H 8.580 8.580 8.858 -0.278 RESID 10 (R): N 124.950 124.950 122.193 2.757 RESID 10 (R): C 175.030 175.030 173.655 1.375 RESID 10 (R): CA 53.920 53.920 55.299 -1.379 RESID 10 (R): CB 31.880 31.880 34.698 -2.818 RESID 10 (R): H 9.230 9.230 8.515 0.715 RESID 11 (G): N 105.650 105.650 110.059 -4.409 RESID 11 (G): C 172.090 172.090 172.093 -0.003 RESID 11 (G): CA 44.460 44.460 43.978 0.482 RESID 11 (G): H 8.780 8.780 8.752 0.028 RESID 12 (G): N 107.800 107.800 107.685 0.115 RESID 12 (G): C 171.460 171.460 171.976 -0.516 RESID 12 (G): CA 46.630 46.630 43.157 3.473 RESID 12 (G): H 8.510 8.510 7.400 1.110 RESID 13 (F): N 119.900 119.900 120.568 -0.668 RESID 13 (F): C 174.190 174.190 173.611 0.579 RESID 13 (F): CA 56.340 56.340 57.351 -1.011 RESID 13 (F): CB 41.090 41.090 41.706 -0.616 RESID 13 (F): H 8.610 8.610 7.957 0.653 RESID 14 (A): N 128.030 128.030 130.657 -2.627 RESID 14 (A): C 176.560 176.560 176.893 -0.333 RESID 14 (A): CA 49.940 49.940 50.871 -0.931 RESID 14 (A): CB 20.360 20.360 20.230 0.130 RESID 14 (A): H 9.220 9.220 8.470 0.750 RESID 15 (T): N 118.620 118.620 116.325 2.295 RESID 15 (T): CA 61.440 61.440 61.728 -0.288 RESID 15 (T): CB 71.370 71.370 69.734 1.636 RESID 15 (T): H 9.220 9.220 8.326 0.894 RESID 18 (P): C 176.690 176.690 176.074 0.616 RESID 18 (P): CA 63.610 63.610 62.971 0.639 RESID 18 (P): CB 32.440 32.440 32.414 0.026 RESID 19 (D): N 120.320 120.320 123.140 -2.820 RESID 19 (D): C 175.950 175.950 175.965 -0.015 RESID 19 (D): CA 54.710 54.710 53.524 1.186 RESID 19 (D): CB 41.450 41.450 41.548 -0.098 RESID 19 (D): H 8.330 8.330 8.524 -0.194 RESID 20 (D): N 121.990 121.990 118.843 3.147 RESID 20 (D): C 176.760 176.760 177.142 -0.382 RESID 20 (D): CA 54.470 54.470 55.869 -1.399 RESID 20 (D): CB 41.310 41.310 40.565 0.745 RESID 20 (D): H 8.240 8.240 8.369 -0.129 RESID 21 (S): N 117.050 117.050 113.579 3.471 RESID 21 (S): C 175.170 175.170 173.772 1.398 RESID 21 (S): CA 59.490 59.490 58.589 0.902 RESID 21 (S): CB 64.080 64.080 61.926 2.154 RESID 21 (S): H 8.360 8.360 8.509 -0.149 RESID 22 (S): N 117.820 117.820 117.766 0.054 RESID 22 (S): C 174.940 174.940 173.889 1.051 RESID 22 (S): CA 59.160 59.160 58.047 1.113 RESID 22 (S): CB 64.110 64.110 64.947 -0.837 RESID 22 (S): H 8.310 8.310 7.467 0.843 RESID 23 (S): N 117.660 117.660 116.055 1.605 RESID 23 (S): C 174.340 174.340 172.996 1.344 RESID 23 (S): CA 59.050 59.050 59.430 -0.380 RESID 23 (S): CB 64.210 64.210 63.298 0.912 RESID 23 (S): H 8.120 8.120 8.214 -0.094 RESID 24 (D): N 122.590 122.590 121.342 1.248 RESID 24 (D): C 176.250 176.250 175.392 0.858 RESID 24 (D): CA 54.910 54.910 54.922 -0.012 RESID 24 (D): CB 41.270 41.270 41.465 -0.195 RESID 24 (D): H 8.230 8.230 8.394 -0.164 RESID 25 (I): N 120.650 120.650 121.041 -0.391 RESID 25 (I): C 176.190 176.190 175.852 0.338 RESID 25 (I): CA 61.880 61.880 60.549 1.331 RESID 25 (I): CB 38.730 38.730 37.736 0.994 RESID 25 (I): H 7.860 7.860 7.895 -0.035 RESID 26 (K): N 124.420 124.420 127.999 -3.579 RESID 26 (K): C 176.640 176.640 175.963 0.677 RESID 26 (K): CA 56.520 56.520 56.061 0.459 RESID 26 (K): CB 32.890 32.890 32.867 0.023 RESID 26 (K): H 8.140 8.140 8.339 -0.199 RESID 27 (L): N 123.120 123.120 116.520 6.600 RESID 27 (L): C 177.110 177.110 176.761 0.349 RESID 27 (L): CA 55.590 55.590 54.576 1.014 RESID 27 (L): CB 42.500 42.500 42.939 -0.439 RESID 27 (L): H 8.080 8.080 8.033 0.047 RESID 28 (D): N 120.850 120.850 121.195 -0.345 RESID 28 (D): C 176.960 176.960 176.022 0.938 RESID 28 (D): CA 54.800 54.800 54.087 0.713 RESID 28 (D): CB 41.380 41.380 41.665 -0.285 RESID 28 (D): H 8.180 8.180 8.560 -0.380 RESID 29 (G): N 109.800 109.800 109.724 0.076 RESID 29 (G): C 174.370 174.370 173.223 1.147 RESID 29 (G): CA 46.150 46.150 44.981 1.169 RESID 29 (G): H 8.230 8.230 7.876 0.354 RESID 30 (A): N 123.880 123.880 121.787 2.093 RESID 30 (A): C 178.040 178.040 177.576 0.464 RESID 30 (A): CA 53.140 53.140 52.303 0.837 RESID 30 (A): CB 19.350 19.350 20.202 -0.852 RESID 30 (A): H 8.040 8.040 8.086 -0.046 RESID 31 (K): N 119.800 119.800 121.717 -1.917 RESID 31 (K): C 176.770 176.770 174.927 1.843 RESID 31 (K): CA 56.870 56.870 56.552 0.318 RESID 31 (K): CB 32.980 32.980 32.796 0.184 RESID 31 (K): H 8.060 8.060 8.200 -0.140 RESID 32 (Q): N 120.930 120.930 121.883 -0.953 RESID 32 (Q): C 176.000 176.000 175.978 0.022 RESID 32 (Q): CA 56.280 56.280 56.028 0.252 RESID 32 (Q): CB 29.580 29.580 29.535 0.045 RESID 32 (Q): H 8.170 8.170 8.493 -0.323 RESID 33 (R): N 122.370 122.370 123.607 -1.237 RESID 33 (R): C 176.820 176.820 175.587 1.233 RESID 33 (R): CA 56.680 56.680 56.341 0.339 RESID 33 (R): CB 31.040 31.040 30.879 0.161 RESID 33 (R): H 8.270 8.270 8.885 -0.615 RESID 34 (G): N 110.210 110.210 108.182 2.028 RESID 34 (G): C 174.280 174.280 173.024 1.256 RESID 34 (G): CA 45.770 45.770 45.333 0.437 RESID 34 (G): H 8.360 8.360 8.147 0.213 RESID 35 (T): N 114.100 114.100 113.458 0.642 RESID 35 (T): C 174.550 174.550 173.350 1.200 RESID 35 (T): CA 62.140 62.140 62.217 -0.077 RESID 35 (T): CB 70.330 70.330 69.301 1.029 RESID 35 (T): H 7.970 7.970 8.006 -0.036 RESID 36 (K): N 123.850 123.850 123.617 0.233 RESID 36 (K): C 176.040 176.040 175.678 0.362 RESID 36 (K): CA 56.600 56.600 55.899 0.701 RESID 36 (K): CB 33.280 33.280 32.679 0.601 RESID 36 (K): H 8.230 8.230 8.389 -0.159 RESID 37 (A): N 125.650 125.650 127.239 -1.589 RESID 37 (A): C 177.570 177.570 176.986 0.584 RESID 37 (A): CA 52.860 52.860 52.049 0.811 RESID 37 (A): CB 19.610 19.610 19.281 0.329 RESID 37 (A): H 8.290 8.290 8.474 -0.184 RESID 38 (T): N 113.350 113.350 113.796 -0.446 RESID 38 (T): C 174.540 174.540 173.877 0.663 RESID 38 (T): CA 62.010 62.010 63.105 -1.095 RESID 38 (T): CB 70.350 70.350 68.671 1.679 RESID 38 (T): H 7.970 7.970 8.038 -0.068 RESID 39 (V): N 120.790 120.790 120.604 0.186 RESID 39 (V): C 175.620 175.620 176.101 -0.481 RESID 39 (V): CA 62.470 62.470 62.477 -0.007 RESID 39 (V): CB 32.940 32.940 32.601 0.339 RESID 39 (V): H 8.020 8.020 8.193 -0.173 RESID 40 (D): N 123.690 123.690 119.514 4.176 RESID 40 (D): C 176.190 176.190 176.273 -0.083 RESID 40 (D): CA 54.780 54.780 53.378 1.402 RESID 40 (D): CB 41.590 41.590 40.767 0.823 RESID 40 (D): H 8.310 8.310 8.205 0.105 RESID 41 (S): N 115.470 115.470 116.193 -0.723 RESID 41 (S): C 174.170 174.170 174.563 -0.393 RESID 41 (S): CA 59.000 59.000 59.666 -0.666 RESID 41 (S): CB 64.420 64.420 63.619 0.801 RESID 41 (S): H 8.130 8.130 8.018 0.112 RESID 42 (D): N 122.430 122.430 119.435 2.995 RESID 42 (D): C 175.740 175.740 174.642 1.098 RESID 42 (D): CA 54.780 54.780 55.210 -0.430 RESID 42 (D): CB 41.620 41.620 40.288 1.332 RESID 42 (D): H 8.410 8.410 8.425 -0.015 RESID 43 (T): N 117.580 117.580 112.470 5.110 RESID 43 (T): C 173.630 173.630 173.630 0.000 RESID 43 (T): CA 63.120 63.120 61.188 1.932 RESID 43 (T): CB 70.650 70.650 69.612 1.038 RESID 43 (T): H 8.010 8.010 7.594 0.416 RESID 44 (Q): N 125.420 125.420 123.924 1.496 RESID 44 (Q): C 174.080 174.080 174.827 -0.747 RESID 44 (Q): CA 55.110 55.110 55.056 0.054 RESID 44 (Q): CB 31.570 31.570 31.551 0.019 RESID 44 (Q): H 9.260 9.260 8.340 0.920 RESID 45 (L): N 124.190 124.190 123.550 0.640 RESID 45 (L): C 175.970 175.970 176.477 -0.507 RESID 45 (L): CA 54.690 54.690 54.718 -0.028 RESID 45 (L): CB 42.270 42.270 42.265 0.005 RESID 45 (L): H 8.550 8.550 8.377 0.173 RESID 46 (G): N 113.310 113.310 111.519 1.791 RESID 46 (G): C 171.180 171.180 173.036 -1.856 RESID 46 (G): CA 44.400 44.400 44.326 0.074 RESID 46 (G): H 8.810 8.810 8.060 0.750 RESID 47 (L): N 123.890 123.890 127.302 -3.412 RESID 47 (L): C 175.400 175.400 174.865 0.535 RESID 47 (L): CA 53.750 53.750 54.114 -0.364 RESID 47 (L): CB 46.800 46.800 45.781 1.019 RESID 47 (L): H 8.590 8.590 8.466 0.124 RESID 48 (T): N 111.210 111.210 117.069 -5.859 RESID 48 (T): C 172.520 172.520 172.197 0.323 RESID 48 (T): CA 58.950 58.950 60.212 -1.262 RESID 48 (T): CB 72.360 72.360 71.695 0.665 RESID 48 (T): H 8.620 8.620 8.861 -0.241 RESID 49 (F): N 118.810 118.810 123.456 -4.646 RESID 49 (F): C 174.700 174.700 175.460 -0.760 RESID 49 (F): CA 55.080 55.080 55.983 -0.903 RESID 49 (F): CB 42.360 42.360 41.397 0.963 RESID 49 (F): H 8.410 8.410 8.456 -0.046 RESID 50 (T): N 121.230 121.230 119.810 1.420 RESID 50 (T): C 173.250 173.250 173.064 0.186 RESID 50 (T): CA 62.740 62.740 61.933 0.807 RESID 50 (T): CB 73.740 73.740 69.742 3.998 RESID 50 (T): H 9.330 9.330 8.620 0.710 RESID 51 (Y): N 126.010 126.010 127.603 -1.593 RESID 51 (Y): C 174.850 174.850 174.764 0.086 RESID 51 (Y): CA 56.240 56.240 57.314 -1.074 RESID 51 (Y): CB 41.630 41.630 40.138 1.492 RESID 51 (Y): H 9.150 9.150 9.427 -0.277 RESID 52 (M): N 127.390 127.390 125.608 1.782 RESID 52 (M): C 174.490 174.490 174.569 -0.079 RESID 52 (M): CA 52.450 52.450 55.972 -3.522 RESID 52 (M): CB 28.590 28.590 33.185 -4.595 RESID 52 (M): H 7.950 7.950 8.433 -0.483 RESID 53 (F): N 123.830 123.830 126.887 -3.057 RESID 53 (F): C 173.720 173.720 173.817 -0.097 RESID 53 (F): CA 57.110 57.110 56.450 0.660 RESID 53 (F): CB 39.420 39.420 41.387 -1.967 RESID 53 (F): H 7.720 7.720 8.562 -0.842 RESID 54 (A): N 125.650 125.650 128.496 -2.846 RESID 54 (A): C 175.020 175.020 176.062 -1.042 RESID 54 (A): CA 50.740 50.740 53.344 -2.604 RESID 54 (A): CB 22.700 22.700 18.651 4.049 RESID 54 (A): H 8.360 8.360 8.473 -0.113 RESID 55 (D): N 118.790 118.790 121.639 -2.849 RESID 55 (D): C 174.780 174.780 176.114 -1.334 RESID 55 (D): CA 58.590 58.590 55.287 3.303 RESID 55 (D): CB 40.430 40.430 39.990 0.440 RESID 55 (D): H 8.590 8.590 8.703 -0.113 RESID 56 (K): N 106.200 106.200 117.870 -11.670 RESID 56 (K): C 174.940 174.940 175.595 -0.655 RESID 56 (K): CA 55.260 55.260 56.817 -1.557 RESID 56 (K): CB 34.510 34.510 35.387 -0.877 RESID 56 (K): H 7.260 7.260 7.515 -0.255 RESID 57 (W): N 115.680 115.680 122.262 -6.582 RESID 57 (W): C 173.940 173.940 175.478 -1.538 RESID 57 (W): CA 55.410 55.410 57.257 -1.847 RESID 57 (W): CB 34.470 34.470 31.177 3.293 RESID 57 (W): H 6.570 6.570 8.449 -1.879 RESID 58 (G): N 107.610 107.610 109.725 -2.115 RESID 58 (G): C 172.730 172.730 171.988 0.742 RESID 58 (G): CA 45.050 45.050 45.636 -0.586 RESID 58 (G): H 9.260 9.260 8.536 0.724 RESID 59 (V): N 118.130 118.130 125.695 -7.565 RESID 59 (V): C 173.000 173.000 174.279 -1.279 RESID 59 (V): CA 59.950 59.950 60.731 -0.781 RESID 59 (V): CB 35.170 35.170 34.352 0.818 RESID 59 (V): H 9.030 9.030 8.206 0.824 RESID 60 (E): N 127.900 127.900 125.056 2.844 RESID 60 (E): C 174.470 174.470 174.286 0.184 RESID 60 (E): CA 52.940 52.940 54.124 -1.185 RESID 60 (E): CB 35.100 35.100 34.026 1.074 RESID 60 (E): H 9.440 9.440 8.749 0.691 RESID 61 (L): N 127.410 127.410 124.917 2.493 RESID 61 (L): C 174.950 174.950 175.261 -0.311 RESID 61 (L): CA 53.390 53.390 53.777 -0.387 RESID 61 (L): CB 45.980 45.980 45.045 0.935 RESID 61 (L): H 8.740 8.740 8.406 0.334 RESID 62 (V): N 125.750 125.750 120.197 5.553 RESID 62 (V): C 173.960 173.960 174.145 -0.185 RESID 62 (V): CA 61.350 61.350 59.776 1.574 RESID 62 (V): CB 34.740 34.740 34.084 0.656 RESID 62 (V): H 8.790 8.790 8.205 0.585 RESID 63 (A): N 127.230 127.230 124.206 3.024 RESID 63 (A): C 173.930 173.930 175.289 -1.359 RESID 63 (A): CA 51.140 51.140 51.792 -0.652 RESID 63 (A): CB 22.500 22.500 21.932 0.568 RESID 63 (A): H 8.740 8.740 7.945 0.795 RESID 64 (A): N 120.410 120.410 122.390 -1.980 RESID 64 (A): C 176.770 176.770 177.095 -0.325 RESID 64 (A): CA 51.420 51.420 50.406 1.014 RESID 64 (A): CB 22.590 22.590 21.997 0.593 RESID 64 (A): H 8.290 8.290 8.370 -0.080 RESID 65 (T): N 116.130 116.130 112.098 4.032 RESID 65 (T): C 171.220 171.220 173.622 -2.402 RESID 65 (T): CA 58.860 58.860 58.848 0.012 RESID 65 (T): CB 72.020 72.020 68.164 3.856 RESID 65 (T): H 8.760 8.760 8.041 0.719 RESID 66 (P): C 176.720 176.720 176.441 0.279 RESID 66 (P): CA 63.610 63.610 61.911 1.699 RESID 66 (P): CB 32.550 32.550 29.968 2.582 RESID 67 (F): N 120.360 120.360 118.725 1.635 RESID 67 (F): C 175.480 175.480 173.883 1.597 RESID 67 (F): CA 58.840 58.840 59.028 -0.188 RESID 67 (F): CB 40.170 40.170 37.821 2.349 RESID 67 (F): H 8.590 8.590 7.965 0.625 RESID 68 (N): N 119.030 119.030 116.235 2.795 RESID 68 (N): C 174.740 174.740 173.605 1.135 RESID 68 (N): CA 53.430 53.430 52.900 0.530 RESID 68 (N): CB 39.420 39.420 39.996 -0.577 RESID 68 (N): H 8.340 8.340 7.617 0.723 RESID 69 (H): N 119.590 119.590 123.074 -3.484 RESID 69 (H): C 174.370 174.370 175.949 -1.579 RESID 69 (H): CA 55.950 55.950 55.950 -0.000 RESID 69 (H): CB 29.960 29.960 30.881 -0.921 RESID 69 (H): H 8.350 8.350 8.720 -0.370 RESID 70 (Q): N 121.980 121.980 119.151 2.829 RESID 70 (Q): C 175.740 175.740 176.120 -0.380 RESID 70 (Q): CA 56.340 56.340 57.558 -1.218 RESID 70 (Q): CB 29.660 29.660 29.504 0.156 RESID 70 (Q): H 8.350 8.350 8.709 -0.359 RESID 71 (V): N 120.530 120.530 116.107 4.423 RESID 71 (V): C 175.500 175.500 175.174 0.326 RESID 71 (V): CA 62.540 62.540 61.676 0.864 RESID 71 (V): CB 33.090 33.090 32.365 0.725 RESID 71 (V): H 8.020 8.020 7.704 0.316 RESID 72 (D): N 123.910 123.910 126.122 -2.212 RESID 72 (D): C 176.300 176.300 176.077 0.223 RESID 72 (D): CA 54.340 54.340 53.426 0.914 RESID 72 (D): CB 41.480 41.480 43.460 -1.980 RESID 72 (D): H 8.280 8.280 8.638 -0.358 RESID 73 (V): N 120.580 120.580 117.354 3.226 RESID 73 (V): C 176.350 176.350 175.121 1.229 RESID 73 (V): CA 62.970 62.970 63.574 -0.604 RESID 73 (V): CB 32.550 32.550 32.116 0.434 RESID 73 (V): H 7.960 7.960 8.540 -0.580 RESID 74 (K): N 123.620 123.620 120.621 2.999 RESID 74 (K): C 177.130 177.130 174.948 2.182 RESID 74 (K): CA 57.060 57.060 55.844 1.216 RESID 74 (K): CB 32.860 32.860 34.307 -1.448 RESID 74 (K): H 8.230 8.230 7.927 0.303 RESID 75 (G): N 109.370 109.370 110.229 -0.859 RESID 75 (G): C 174.030 174.030 173.670 0.360 RESID 75 (G): CA 45.800 45.800 45.036 0.764 RESID 75 (G): H 8.160 8.160 8.683 -0.523 RESID 76 (L): N 121.660 121.660 121.104 0.556 RESID 76 (L): C 177.410 177.410 178.031 -0.621 RESID 76 (L): CA 55.410 55.410 55.843 -0.433 RESID 76 (L): CB 42.790 42.790 43.415 -0.625 RESID 76 (L): H 8.030 8.030 8.843 -0.813 RESID 77 (G): N 109.330 109.330 108.892 0.438 RESID 77 (G): C 171.800 171.800 172.474 -0.674 RESID 77 (G): CA 44.990 44.990 44.134 0.856 RESID 77 (G): H 8.100 8.100 8.013 0.087 RESID 78 (P): C 177.740 177.740 176.504 1.236 RESID 78 (P): CA 63.890 63.890 62.980 0.910 RESID 78 (P): CB 32.170 32.170 31.776 0.394 RESID 79 (G): N 109.530 109.530 112.481 -2.951 RESID 79 (G): C 174.460 174.460 173.292 1.168 RESID 79 (G): CA 45.780 45.780 44.652 1.128 RESID 79 (G): H 8.410 8.410 8.412 -0.002 RESID 80 (L): N 121.880 121.880 119.072 2.808 RESID 80 (L): C 177.100 177.100 176.702 0.398 RESID 80 (L): CA 55.720 55.720 54.239 1.481 RESID 80 (L): CB 42.580 42.580 43.545 -0.965 RESID 80 (L): H 8.010 8.010 8.225 -0.215 RESID 81 (D): N 119.990 119.990 119.083 0.907 RESID 81 (D): C 176.880 176.880 175.186 1.694 RESID 81 (D): CA 54.770 54.770 54.514 0.256 RESID 81 (D): CB 41.390 41.390 41.352 0.038 RESID 81 (D): H 8.220 8.220 8.706 -0.486 RESID 82 (G): N 109.270 109.270 108.053 1.217 RESID 82 (G): C 174.190 174.190 172.899 1.291 RESID 82 (G): CA 45.990 45.990 44.877 1.113 RESID 82 (G): H 8.170 8.170 8.604 -0.434 RESID 83 (K): N 121.000 121.000 119.218 1.782 RESID 83 (K): C 176.610 176.610 174.779 1.831 RESID 83 (K): CA 56.620 56.620 55.945 0.675 RESID 83 (K): CB 33.020 33.020 34.051 -1.031 RESID 83 (K): H 7.970 7.970 8.041 -0.071 RESID 84 (L): N 123.120 123.120 122.910 0.210 RESID 84 (L): C 176.920 176.920 174.872 2.048 RESID 84 (L): CA 55.550 55.550 54.895 0.655 RESID 84 (L): CB 42.430 42.430 42.458 -0.028 RESID 84 (L): H 8.130 8.130 8.380 -0.250 RESID 85 (A): N 123.930 123.930 125.230 -1.300 RESID 85 (A): C 177.060 177.060 177.220 -0.160 RESID 85 (A): CA 52.790 52.790 51.870 0.920 RESID 85 (A): CB 19.670 19.670 19.231 0.439 RESID 85 (A): H 8.040 8.040 8.332 -0.292 RESID 86 (D): N 119.760 119.760 123.442 -3.682 RESID 86 (D): C 175.820 175.820 176.130 -0.310 RESID 86 (D): CA 54.520 54.520 55.203 -0.683 RESID 86 (D): CB 41.390 41.390 41.027 0.363 RESID 86 (D): H 8.110 8.110 8.971 -0.861 RESID 87 (I): N 120.620 120.620 115.490 5.130 RESID 87 (I): C 175.740 175.740 176.105 -0.365 RESID 87 (I): CA 61.160 61.160 62.360 -1.200 RESID 87 (I): CB 39.260 39.260 38.371 0.889 RESID 87 (I): H 7.800 7.800 7.972 -0.172 RESID 88 (K): N 125.820 125.820 126.644 -0.824 RESID 88 (K): C 175.340 175.340 176.245 -0.905 RESID 88 (K): CA 56.300 56.300 56.520 -0.220 RESID 88 (K): CB 32.900 32.900 33.140 -0.240 RESID 88 (K): H 8.250 8.250 8.343 -0.093 RESID 89 (Q): N 121.750 121.750 121.817 -0.067 RESID 89 (Q): C 175.000 175.000 175.993 -0.993 RESID 89 (Q): CA 55.210 55.210 56.090 -0.880 RESID 89 (Q): CB 30.570 30.570 28.369 2.200 RESID 89 (Q): H 8.000 8.000 8.314 -0.314 RESID 90 (L): N 126.660 126.660 127.223 -0.563 RESID 90 (L): C 174.240 174.240 175.560 -1.320 RESID 90 (L): CA 52.720 52.720 52.638 0.082 RESID 90 (L): CB 42.350 42.350 42.935 -0.585 RESID 90 (L): H 8.630 8.630 8.152 0.478 RESID 92 (P): C 173.900 173.900 176.087 -2.187 RESID 92 (P): CA 63.320 63.320 62.313 1.007 RESID 92 (P): CB 31.920 31.920 33.396 -1.476 RESID 93 (T): N 119.770 119.770 116.567 3.203 RESID 93 (T): C 171.360 171.360 173.464 -2.104 RESID 93 (T): CA 62.610 62.610 62.639 -0.029 RESID 93 (T): CB 72.680 72.680 69.121 3.559 RESID 93 (T): H 8.290 8.290 8.354 -0.064 RESID 94 (L): N 128.880 128.880 128.447 0.433 RESID 94 (L): C 175.130 175.130 174.816 0.314 RESID 94 (L): CA 53.520 53.520 54.531 -1.011 RESID 94 (L): CB 46.140 46.140 43.507 2.633 RESID 94 (L): H 8.680 8.680 8.850 -0.170 RESID 95 (L): N 123.630 123.630 125.232 -1.602 RESID 95 (L): C 175.540 175.540 174.501 1.039 RESID 95 (L): CA 55.190 55.190 53.685 1.505 RESID 95 (L): CB 45.300 45.300 45.932 -0.632 RESID 95 (L): H 9.580 9.580 8.728 0.852 RESID 96 (L): N 123.150 123.150 127.252 -4.102 RESID 96 (L): C 174.960 174.960 174.896 0.064 RESID 96 (L): CA 54.420 54.420 54.861 -0.441 RESID 96 (L): CB 44.560 44.560 43.670 0.890 RESID 96 (L): H 8.770 8.770 9.058 -0.288 RESID 97 (Q): N 121.290 121.290 124.902 -3.612 RESID 97 (Q): C 174.380 174.380 173.940 0.440 RESID 97 (Q): CA 54.740 54.740 53.903 0.837 RESID 97 (Q): CB 36.600 36.600 32.610 3.990 RESID 97 (Q): H 9.480 9.480 8.955 0.525 RESID 98 (Y): N 122.250 122.250 124.415 -2.165 RESID 98 (Y): C 173.460 173.460 174.199 -0.739 RESID 98 (Y): CA 55.160 55.160 56.002 -0.842 RESID 98 (Y): CB 42.420 42.420 42.919 -0.499 RESID 98 (Y): H 9.010 9.010 8.493 0.517 RESID 99 (Y): N 126.860 126.860 126.165 0.695 RESID 99 (Y): C 175.380 175.380 175.079 0.301 RESID 99 (Y): CA 54.220 54.220 54.421 -0.201 RESID 99 (Y): CB 38.890 38.890 38.186 0.704 RESID 99 (Y): H 8.300 8.300 7.619 0.681 RESID 100 (P): C 178.330 178.330 176.767 1.563 RESID 100 (P): CA 64.750 64.750 64.892 -0.142 RESID 100 (P): CB 32.130 32.130 31.918 0.212 RESID 101 (M): N 114.520 114.520 118.572 -4.052 RESID 101 (M): C 178.240 178.240 175.976 2.264 RESID 101 (M): CA 53.500 53.500 54.394 -0.894 RESID 101 (M): CB 30.160 30.160 32.890 -2.730 RESID 101 (M): H 9.390 9.390 7.903 1.487 RESID 102 (G): N 117.500 117.500 108.354 9.146 RESID 102 (G): C 175.690 175.690 174.039 1.651 RESID 102 (G): CA 46.760 46.760 44.963 1.797 RESID 102 (G): H 8.640 8.640 7.433 1.207 RESID 103 (G): N 111.030 111.030 112.213 -1.183 RESID 103 (G): C 174.070 174.070 173.234 0.836 RESID 103 (G): CA 46.140 46.140 45.367 0.773 RESID 103 (G): H 9.390 9.390 7.567 1.823 RESID 104 (T): N 109.290 109.290 113.255 -3.965 RESID 104 (T): C 174.290 174.290 173.699 0.591 RESID 104 (T): CA 60.900 60.900 61.092 -0.192 RESID 104 (T): CB 72.070 72.070 69.353 2.717 RESID 104 (T): H 7.290 7.290 7.613 -0.323 RESID 105 (N): C 175.050 175.050 175.020 0.030 RESID 105 (N): CA 52.880 52.880 52.971 -0.091 RESID 105 (N): CB 38.260 38.260 38.762 -0.502 RESID 106 (S): N 113.000 113.000 116.650 -3.650 RESID 106 (S): C 176.000 176.000 175.121 0.879 RESID 106 (S): CA 58.700 58.700 58.725 -0.025 RESID 106 (S): CB 64.540 64.540 64.442 0.099 RESID 106 (S): H 7.450 7.450 7.844 -0.394 RESID 107 (A): N 132.220 132.220 124.403 7.817 RESID 107 (A): C 176.610 176.610 176.841 -0.231 RESID 107 (A): CA 54.380 54.380 53.203 1.177 RESID 107 (A): CB 18.690 18.690 19.216 -0.526 RESID 107 (A): H 8.870 8.870 8.374 0.496 RESID 108 (F): N 116.050 116.050 118.676 -2.626 RESID 108 (F): C 174.270 174.270 175.629 -1.359 RESID 108 (F): CA 56.140 56.140 58.627 -2.487 RESID 108 (F): CB 40.520 40.520 38.570 1.950 RESID 108 (F): H 7.550 7.550 7.467 0.083 RESID 109 (Q): N 128.260 128.260 124.298 3.962 RESID 109 (Q): C 172.300 172.300 173.659 -1.359 RESID 109 (Q): CA 52.310 52.310 52.964 -0.654 RESID 109 (Q): CB 29.050 29.050 29.802 -0.752 RESID 109 (Q): H 9.060 9.060 8.175 0.885 RESID 110 (P): C 175.020 175.020 175.533 -0.513 RESID 110 (P): CA 61.550 61.550 62.301 -0.751 RESID 110 (P): CB 33.280 33.280 32.427 0.853 RESID 111 (Y): N 115.730 115.730 115.514 0.216 RESID 111 (Y): C 173.850 173.850 175.007 -1.157 RESID 111 (Y): CA 56.470 56.470 57.379 -0.909 RESID 111 (Y): CB 38.650 38.650 42.800 -4.150 RESID 111 (Y): H 8.500 8.500 8.552 -0.052 RESID 112 (G): N 103.570 103.570 110.578 -7.008 RESID 112 (G): C 172.020 172.020 173.542 -1.522 RESID 112 (G): CA 43.950 43.950 44.080 -0.130 RESID 112 (G): H 8.110 8.110 8.891 -0.781 RESID 113 (G): N 108.510 108.510 112.860 -4.350 RESID 113 (G): C 171.540 171.540 172.652 -1.112 RESID 113 (G): CA 46.120 46.120 43.818 2.302 RESID 113 (G): H 9.080 9.080 9.106 -0.026 RESID 114 (L): N 120.270 120.270 123.757 -3.487 RESID 114 (L): C 175.810 175.810 175.995 -0.185 RESID 114 (L): CA 53.920 53.920 53.555 0.365 RESID 114 (L): CB 47.940 47.940 46.188 1.752 RESID 114 (L): H 8.620 8.620 8.774 -0.154 RESID 115 (G): N 110.620 110.620 110.231 0.389 RESID 115 (G): C 171.560 171.560 172.807 -1.247 RESID 115 (G): CA 46.940 46.940 45.145 1.795 RESID 115 (G): H 9.000 9.000 8.456 0.544 RESID 116 (V): N 113.600 113.600 120.350 -6.750 RESID 116 (V): C 174.120 174.120 174.080 0.040 RESID 116 (V): CA 58.970 58.970 61.051 -2.081 RESID 116 (V): CB 36.600 36.600 34.447 2.152 RESID 116 (V): H 8.680 8.680 7.876 0.804 RESID 117 (N): N 120.020 120.020 123.150 -3.130 RESID 117 (N): CA 52.190 52.190 52.919 -0.730 RESID 117 (N): CB 42.450 42.450 41.078 1.372 RESID 117 (N): H 8.840 8.840 8.539 0.301 RESID 119 (T): C 174.350 174.350 174.057 0.293 RESID 119 (T): CA 63.140 63.140 61.817 1.323 RESID 119 (T): CB 70.170 70.170 69.713 0.457 RESID 120 (T): N 114.120 114.120 114.339 -0.219 RESID 120 (T): C 174.220 174.220 173.975 0.245 RESID 120 (T): CA 61.900 61.900 62.914 -1.014 RESID 120 (T): CB 70.140 70.140 68.561 1.579 RESID 120 (T): H 7.570 7.570 7.734 -0.164 RESID 121 (F): N 121.230 121.230 120.042 1.188 RESID 121 (F): C 174.910 174.910 176.185 -1.275 RESID 121 (F): CA 58.720 58.720 57.069 1.651 RESID 121 (F): CB 40.470 40.470 40.051 0.419 RESID 121 (F): H 7.830 7.830 8.546 -0.716 RESID 122 (F): C 175.070 175.070 174.545 0.525 RESID 122 (F): CA 57.890 57.890 57.011 0.879 RESID 122 (F): CB 39.870 39.870 38.789 1.081 RESID 123 (D): N 122.170 122.170 119.759 2.411 RESID 123 (D): C 176.150 176.150 175.628 0.522 RESID 123 (D): CA 54.530 54.530 53.604 0.926 RESID 123 (D): CB 41.830 41.830 42.395 -0.565 RESID 123 (D): H 7.950 7.950 8.032 -0.082 RESID 124 (E): N 122.690 122.690 120.536 2.154 RESID 124 (E): C 176.630 176.630 177.259 -0.629 RESID 124 (E): CA 57.620 57.620 57.976 -0.356 RESID 124 (E): CB 30.450 30.450 30.250 0.200 RESID 124 (E): H 8.340 8.340 8.629 -0.289 RESID 125 (D): N 121.280 121.280 120.108 1.172 RESID 125 (D): C 176.940 176.940 178.054 -1.114 RESID 125 (D): CA 55.180 55.180 56.212 -1.032 RESID 125 (D): CB 41.220 41.220 40.245 0.975 RESID 125 (D): H 8.310 8.310 8.458 -0.148 RESID 126 (L): N 122.830 122.830 120.544 2.286 RESID 126 (L): C 178.020 178.020 178.508 -0.488 RESID 126 (L): CA 56.450 56.450 56.365 0.085 RESID 126 (L): CB 42.150 42.150 41.905 0.245 RESID 126 (L): H 8.010 8.010 7.812 0.198 RESID 127 (A): N 122.660 122.660 120.489 2.171 RESID 127 (A): C 178.600 178.600 177.675 0.925 RESID 127 (A): CA 53.780 53.780 53.817 -0.037 RESID 127 (A): CB 19.000 19.000 18.982 0.018 RESID 127 (A): H 8.100 8.100 7.632 0.468 RESID 128 (S): N 113.740 113.740 111.262 2.478 RESID 128 (S): C 175.010 175.010 173.151 1.859 RESID 128 (S): CA 59.580 59.580 58.462 1.118 RESID 128 (S): CB 63.800 63.800 63.681 0.119 RESID 128 (S): H 7.920 7.920 8.102 -0.182 RESID 129 (N): N 120.300 120.300 122.751 -2.451 RESID 129 (N): C 175.590 175.590 175.322 0.268 RESID 129 (N): CA 54.180 54.180 53.276 0.904 RESID 129 (N): CB 38.900 38.900 38.081 0.819 RESID 129 (N): H 8.120 8.120 8.721 -0.601 RESID 130 (R): N 120.630 120.630 120.551 0.079 RESID 130 (R): C 176.720 176.720 175.808 0.912 RESID 130 (R): CA 57.240 57.240 55.992 1.248 RESID 130 (R): CB 30.500 30.500 30.904 -0.404 RESID 130 (R): H 8.050 8.050 7.879 0.171 RESID 131 (K): N 121.150 121.150 117.259 3.891 RESID 131 (K): C 176.750 176.750 174.883 1.867 RESID 131 (K): CA 57.050 57.050 56.626 0.424 RESID 131 (K): CB 32.870 32.870 30.573 2.296 RESID 131 (K): H 8.020 8.020 8.372 -0.352 RESID 132 (A): N 124.110 124.110 121.966 2.144 RESID 132 (A): C 177.680 177.680 176.916 0.764 RESID 132 (A): CA 53.070 53.070 51.770 1.300 RESID 132 (A): CB 19.250 19.250 19.242 0.008 RESID 132 (A): H 8.010 8.010 7.818 0.192 RESID 133 (Q): N 118.830 118.830 122.231 -3.401 RESID 133 (Q): C 176.380 176.380 175.761 0.619 RESID 133 (Q): CA 56.400 56.400 55.744 0.656 RESID 133 (Q): CB 29.670 29.670 30.201 -0.531 RESID 133 (Q): H 8.070 8.070 8.444 -0.374 RESID 134 (G): N 109.400 109.400 109.816 -0.416 RESID 134 (G): C 174.060 174.060 174.137 -0.077 RESID 134 (G): CA 45.690 45.690 45.070 0.620 RESID 134 (G): H 8.150 8.150 8.746 -0.596 RESID 135 (F): N 120.480 120.480 121.047 -0.567 RESID 135 (F): C 176.000 176.000 176.771 -0.771 RESID 135 (F): CA 58.370 58.370 58.323 0.047 RESID 135 (F): CB 39.710 39.710 39.526 0.184 RESID 135 (F): H 8.060 8.060 7.564 0.496 RESID 136 (S): N 116.740 116.740 115.740 1.000 RESID 136 (S): C 174.620 174.620 173.313 1.307 RESID 136 (S): CA 58.870 58.870 58.297 0.572 RESID 136 (S): CB 64.200 64.200 63.054 1.146 RESID 136 (S): H 8.160 8.160 8.481 -0.321 RESID 137 (S): N 117.650 117.650 116.673 0.977 RESID 137 (S): C 174.410 174.410 173.252 1.158 RESID 137 (S): CA 58.880 58.880 58.239 0.641 RESID 137 (S): CB 64.140 64.140 63.976 0.164 RESID 137 (S): H 8.140 8.140 7.858 0.282 RESID 138 (M): N 121.980 121.980 125.378 -3.398 RESID 138 (M): C 175.680 175.680 175.890 -0.210 RESID 138 (M): CA 56.180 56.180 55.806 0.374 RESID 138 (M): CB 33.240 33.240 34.210 -0.970 RESID 138 (M): H 8.110 8.110 8.506 -0.396 RESID 139 (K): N 122.110 122.110 124.664 -2.554 RESID 139 (K): C 176.220 176.220 175.922 0.298 RESID 139 (K): CA 56.370 56.370 57.143 -0.773 RESID 139 (K): CB 33.220 33.220 32.776 0.444 RESID 139 (K): H 8.140 8.140 8.551 -0.411 RESID 140 (L): N 123.860 123.860 116.496 7.364 RESID 140 (L): C 177.100 177.100 175.169 1.931 RESID 140 (L): CA 55.710 55.710 52.791 2.920 RESID 140 (L): CB 42.460 42.460 44.092 -1.632 RESID 140 (L): H 8.140 8.140 7.415 0.725 RESID 141 (Q): N 120.350 120.350 117.719 2.631 RESID 141 (Q): C 175.170 175.170 175.065 0.105 RESID 141 (Q): CA 56.200 56.200 55.239 0.961 RESID 141 (Q): CB 29.950 29.950 30.468 -0.518 RESID 141 (Q): H 8.210 8.210 8.282 -0.072 RESID 142 (D): N 120.950 120.950 124.283 -3.333 RESID 142 (D): C 175.840 175.840 175.666 0.174 RESID 142 (D): CA 54.700 54.700 54.972 -0.272 RESID 142 (D): CB 41.760 41.760 41.681 0.079 RESID 142 (D): H 8.120 8.120 8.857 -0.737 RESID 143 (S): N 114.880 114.880 113.624 1.256 RESID 143 (S): C 173.290 173.290 173.154 0.136 RESID 143 (S): CA 58.450 58.450 57.765 0.685 RESID 143 (S): CB 64.760 64.760 64.214 0.546 RESID 143 (S): H 7.960 7.960 8.172 -0.212 RESID 144 (W): N 123.110 123.110 128.215 -5.105 RESID 144 (W): C 175.880 175.880 174.765 1.115 RESID 144 (W): CA 56.420 56.420 57.406 -0.986 RESID 144 (W): CB 31.160 31.160 31.410 -0.250 RESID 144 (W): H 8.080 8.080 8.571 -0.491 RESID 145 (G): N 110.410 110.410 112.610 -2.200 RESID 145 (G): C 172.870 172.870 173.203 -0.333 RESID 145 (G): CA 45.130 45.130 44.451 0.679 RESID 145 (G): H 8.660 8.660 7.902 0.758 RESID 148 (G): C 171.800 171.800 172.602 -0.802 RESID 148 (G): CA 44.140 44.140 44.256 -0.116 RESID 149 (E): N 123.070 123.070 118.534 4.536 RESID 149 (E): C 174.210 174.210 174.894 -0.684 RESID 149 (E): CA 55.120 55.120 55.465 -0.345 RESID 149 (E): CB 37.410 37.410 35.046 2.364 RESID 149 (E): H 8.550 8.550 8.825 -0.275 RESID 150 (L): N 126.130 126.130 121.959 4.171 RESID 150 (L): C 174.410 174.410 176.230 -1.820 RESID 150 (L): CA 54.260 54.260 53.819 0.440 RESID 150 (L): CB 47.510 47.510 43.347 4.163 RESID 150 (L): H 8.550 8.550 8.193 0.357 RESID 151 (G): N 109.500 109.500 110.290 -0.790 RESID 151 (G): C 170.610 170.610 172.098 -1.488 RESID 151 (G): CA 45.980 45.980 43.625 2.355 RESID 151 (G): H 8.090 8.090 9.202 -1.112 RESID 152 (F): N 110.960 110.960 123.869 -12.909 RESID 152 (F): C 171.510 171.510 174.143 -2.633 RESID 152 (F): CA 58.170 58.170 56.659 1.511 RESID 152 (F): CB 41.690 41.690 41.299 0.391 RESID 152 (F): H 8.380 8.380 8.370 0.010 RESID 153 (D): N 118.880 118.880 126.053 -7.173 RESID 153 (D): C 176.520 176.520 174.706 1.814 RESID 153 (D): CA 52.940 52.940 53.296 -0.356 RESID 153 (D): CB 44.540 44.540 43.668 0.872 RESID 153 (D): H 7.970 7.970 8.862 -0.892 RESID 154 (Y): N 123.630 123.630 121.755 1.875 RESID 154 (Y): C 175.610 175.610 175.298 0.312 RESID 154 (Y): CA 57.310 57.310 57.184 0.126 RESID 154 (Y): CB 42.040 42.040 43.317 -1.277 RESID 154 (Y): H 9.730 9.730 9.374 0.356 RESID 155 (M): N 126.190 126.190 122.254 3.936 RESID 155 (M): C 174.970 174.970 175.657 -0.687 RESID 155 (M): CA 54.720 54.720 57.307 -2.587 RESID 155 (M): CB 28.300 28.300 33.131 -4.831 RESID 155 (M): H 8.600 8.600 9.127 -0.527 RESID 156 (L): N 125.290 125.290 124.972 0.318 RESID 156 (L): C 177.680 177.680 177.879 -0.199 RESID 156 (L): CA 56.040 56.040 54.900 1.140 RESID 156 (L): CB 43.040 43.040 42.927 0.113 RESID 156 (L): H 9.190 9.190 8.551 0.639 RESID 157 (N): N 114.690 114.690 117.474 -2.784 RESID 157 (N): C 173.640 173.640 177.433 -3.793 RESID 157 (N): CA 52.650 52.650 56.400 -3.750 RESID 157 (N): CB 37.270 37.270 36.797 0.473 RESID 157 (N): H 8.060 8.060 8.168 -0.108 RESID 158 (E): N 114.530 114.530 120.981 -6.451 RESID 158 (E): C 176.090 176.090 176.969 -0.879 RESID 158 (E): CA 60.010 60.010 58.340 1.670 RESID 158 (E): CB 29.730 29.730 29.769 -0.039 RESID 158 (E): H 8.560 8.560 8.395 0.165 RESID 159 (H): N 110.480 110.480 116.372 -5.892 RESID 159 (H): C 173.130 173.130 174.079 -0.949 RESID 159 (H): CA 56.770 56.770 54.751 2.019 RESID 159 (H): CB 32.630 32.630 28.994 3.636 RESID 159 (H): H 8.190 8.190 7.803 0.387 RESID 160 (A): N 122.890 122.890 121.443 1.447 RESID 160 (A): C 176.200 176.200 175.412 0.788 RESID 160 (A): CA 51.730 51.730 54.290 -2.560 RESID 160 (A): CB 21.560 21.560 17.365 4.195 RESID 160 (A): H 8.400 8.400 7.468 0.932 RESID 161 (L): N 116.540 116.540 113.488 3.052 RESID 161 (L): C 174.930 174.930 174.996 -0.066 RESID 161 (L): CA 54.280 54.280 54.107 0.173 RESID 161 (L): CB 45.640 45.640 45.483 0.156 RESID 161 (L): H 8.590 8.590 7.652 0.938 RESID 162 (F): N 121.780 121.780 120.599 1.181 RESID 162 (F): C 171.960 171.960 173.600 -1.640 RESID 162 (F): CA 56.420 56.420 56.819 -0.399 RESID 162 (F): CB 43.340 43.340 43.856 -0.516 RESID 162 (F): H 9.180 9.180 9.439 -0.259 RESID 163 (N): N 127.850 127.850 121.430 6.420 RESID 163 (N): C 171.320 171.320 173.593 -2.273 RESID 163 (N): CA 52.340 52.340 51.989 0.351 RESID 163 (N): CB 46.410 46.410 42.533 3.877 RESID 163 (N): H 7.700 7.700 7.943 -0.243 RESID 164 (M): N 119.950 119.950 117.729 2.221 RESID 164 (M): C 172.830 172.830 173.969 -1.139 RESID 164 (M): CA 55.180 55.180 53.747 1.433 RESID 164 (M): CB 37.770 37.770 37.798 -0.028 RESID 164 (M): H 7.070 7.070 8.285 -1.215 RESID 165 (A): N 120.600 120.600 120.768 -0.168 RESID 165 (A): C 174.240 174.240 175.623 -1.383 RESID 165 (A): CA 51.630 51.630 51.084 0.546 RESID 165 (A): CB 22.330 22.330 22.531 -0.201 RESID 165 (A): H 8.290 8.290 8.958 -0.668 RESID 166 (V): N 117.900 117.900 116.688 1.212 RESID 166 (V): C 172.950 172.950 175.508 -2.558 RESID 166 (V): CA 59.710 59.710 60.761 -1.051 RESID 166 (V): CB 35.290 35.290 34.576 0.714 RESID 166 (V): H 8.720 8.720 7.866 0.854 RESID 171 (I): C 175.750 175.750 176.073 -0.323 RESID 171 (I): CA 61.720 61.720 61.218 0.502 RESID 171 (I): CB 39.300 39.300 39.577 -0.277 RESID 172 (D): N 124.070 124.070 118.712 5.358 RESID 172 (D): C 176.590 176.590 175.123 1.467 RESID 172 (D): CA 54.460 54.460 53.687 0.773 RESID 172 (D): CB 41.410 41.410 42.826 -1.416 RESID 172 (D): H 8.460 8.460 7.774 0.686 RESID 173 (T): N 115.570 115.570 115.730 -0.160 RESID 173 (T): C 175.030 175.030 174.062 0.968 RESID 173 (T): CA 62.680 62.680 62.287 0.393 RESID 173 (T): CB 69.840 69.840 69.136 0.704 RESID 173 (T): H 8.080 8.080 8.099 -0.019 RESID 174 (K): N 122.680 122.680 127.491 -4.811 RESID 174 (K): C 176.340 176.340 175.453 0.887 RESID 174 (K): CA 56.820 56.820 56.108 0.712 RESID 174 (K): CB 32.790 32.790 33.465 -0.675 RESID 174 (K): H 8.180 8.180 8.771 -0.591 RESID 175 (A): N 124.050 124.050 125.607 -1.557 RESID 175 (A): C 177.550 177.550 177.068 0.482 RESID 175 (A): CA 52.840 52.840 52.397 0.443 RESID 175 (A): CB 19.580 19.580 18.401 1.179 RESID 175 (A): H 8.050 8.050 8.166 -0.116 RESID 176 (S): N 114.920 114.920 116.079 -1.159 RESID 176 (S): C 174.240 174.240 174.176 0.064 RESID 176 (S): CA 58.390 58.390 58.117 0.273 RESID 176 (S): CB 64.370 64.370 64.019 0.351 RESID 176 (S): H 8.070 8.070 8.243 -0.173 RESID 177 (I): N 121.650 121.650 125.706 -4.056 RESID 177 (I): C 174.990 174.990 175.017 -0.027 RESID 177 (I): CA 61.570 61.570 61.040 0.530 RESID 177 (I): CB 39.100 39.100 39.587 -0.487 RESID 177 (I): H 7.960 7.960 8.353 -0.393 RESID 178 (N): N 127.040 127.040 126.741 0.299 RESID 178 (N): C 179.160 179.160 174.995 4.165 RESID 178 (N): CA 55.100 55.100 53.197 1.903 RESID 178 (N): CB 41.300 41.300 38.904 2.396 RESID 178 (N): H 7.850 7.850 8.748 -0.898 RESID 180 (P): C 177.520 177.520 176.086 1.434 RESID 180 (P): CA 63.980 63.980 63.348 0.632 RESID 180 (P): CB 32.190 32.190 31.361 0.829 RESID 181 (S): N 115.600 115.600 119.115 -3.515 RESID 181 (S): C 174.710 174.710 173.741 0.969 RESID 181 (S): CA 58.900 58.900 58.694 0.206 RESID 181 (S): CB 64.070 64.070 64.210 -0.140 RESID 181 (S): H 8.260 8.260 8.835 -0.575 RESID 182 (A): N 125.880 125.880 122.427 3.453 RESID 182 (A): C 177.560 177.560 175.735 1.825 RESID 182 (A): CA 53.090 53.090 51.894 1.196 RESID 182 (A): CB 19.310 19.310 19.947 -0.637 RESID 182 (A): H 8.130 8.130 7.948 0.182 RESID 183 (L): N 119.980 119.980 122.795 -2.815 RESID 183 (L): C 177.850 177.850 177.301 0.549 RESID 183 (L): CA 55.650 55.650 54.532 1.118 RESID 183 (L): CB 42.530 42.530 42.168 0.362 RESID 183 (L): H 7.940 7.940 8.465 -0.525 RESID 184 (G): N 109.250 109.250 112.370 -3.120 RESID 184 (G): C 174.250 174.250 173.952 0.298 RESID 184 (G): CA 45.830 45.830 44.146 1.684 RESID 184 (G): H 8.150 8.150 8.366 -0.216 RESID 185 (V): N 118.830 118.830 118.657 0.173 RESID 185 (V): C 175.890 175.890 174.890 1.000 RESID 185 (V): CA 62.740 62.740 61.335 1.405 RESID 185 (V): CB 32.770 32.770 32.534 0.236 RESID 185 (V): H 7.760 7.760 8.170 -0.410 RESID 186 (N): N 121.850 121.850 122.121 -0.271 RESID 186 (N): C 174.970 174.970 174.700 0.270 RESID 186 (N): CA 53.590 53.590 52.864 0.726 RESID 186 (N): CB 39.160 39.160 39.772 -0.612 RESID 186 (N): H 8.380 8.380 8.478 -0.098 RESID 187 (K): N 122.120 122.120 120.299 1.821 RESID 187 (K): C 176.490 176.490 175.333 1.157 RESID 187 (K): CA 56.750 56.750 56.870 -0.120 RESID 187 (K): CB 33.250 33.250 32.445 0.805 RESID 187 (K): H 8.140 8.140 8.454 -0.314 RESID 188 (T): N 115.250 115.250 116.269 -1.019 RESID 188 (T): C 174.250 174.250 174.453 -0.203 RESID 188 (T): CA 62.360 62.360 62.193 0.167 RESID 188 (T): CB 70.280 70.280 69.320 0.960 RESID 188 (T): H 8.100 8.100 8.254 -0.154 RESID 189 (K): N 123.780 123.780 126.601 -2.821 RESID 189 (K): C 176.090 176.090 176.024 0.066 RESID 189 (K): CA 56.590 56.590 55.684 0.906 RESID 189 (K): CB 33.350 33.350 33.175 0.175 RESID 189 (K): H 8.110 8.110 8.422 -0.312 RESID 190 (V): N 120.920 120.920 118.743 2.177 RESID 190 (V): C 175.590 175.590 176.755 -1.165 RESID 190 (V): CA 62.400 62.400 62.249 0.151 RESID 190 (V): CB 32.990 32.990 32.776 0.214 RESID 190 (V): H 8.040 8.040 8.550 -0.510 RESID 191 (D): N 123.790 123.790 122.465 1.325 RESID 191 (D): C 175.750 175.750 177.598 -1.848 RESID 191 (D): CA 54.650 54.650 56.636 -1.986 RESID 191 (D): CB 41.450 41.450 41.406 0.044 RESID 191 (D): H 8.240 8.240 8.417 -0.177 RESID 192 (V): N 118.850 118.850 120.397 -1.547 RESID 192 (V): C 175.380 175.380 175.188 0.192 RESID 192 (V): CA 62.110 62.110 61.179 0.931 RESID 192 (V): CB 33.290 33.290 31.114 2.176 RESID 192 (V): H 7.860 7.860 7.922 -0.062 RESID 193 (D): N 124.190 124.190 123.720 0.470 RESID 193 (D): C 175.630 175.630 175.704 -0.074 RESID 193 (D): CA 54.540 54.540 55.978 -1.438 RESID 193 (D): CB 41.410 41.410 41.439 -0.029 RESID 193 (D): H 8.310 8.310 8.299 0.011 RESID 194 (V): N 119.580 119.580 111.814 7.766 RESID 194 (V): C 174.950 174.950 173.761 1.189 RESID 194 (V): CA 61.770 61.770 60.393 1.377 RESID 194 (V): CB 33.680 33.680 34.760 -1.080 RESID 194 (V): H 7.890 7.890 7.207 0.683 RESID 195 (D): N 125.660 125.660 123.474 2.186 RESID 195 (D): C 174.290 174.290 175.494 -1.204 RESID 195 (D): CA 51.940 51.940 52.389 -0.449 RESID 195 (D): CB 40.950 40.950 41.917 -0.967 RESID 195 (D): H 8.410 8.410 8.425 -0.015 RESID 198 (V): C 173.940 173.940 174.743 -0.803 RESID 198 (V): CA 61.270 61.270 61.515 -0.245 RESID 198 (V): CB 35.910 35.910 33.290 2.620 RESID 199 (Y): N 123.780 123.780 127.207 -3.427 RESID 199 (Y): C 174.150 174.150 174.630 -0.480 RESID 199 (Y): CA 56.220 56.220 56.960 -0.740 RESID 199 (Y): CB 41.660 41.660 40.672 0.988 RESID 199 (Y): H 8.540 8.540 8.586 -0.046 RESID 200 (M): N 123.920 123.920 125.134 -1.214 RESID 200 (M): C 173.810 173.810 174.358 -0.548 RESID 200 (M): CA 54.710 54.710 53.857 0.853 RESID 200 (M): CB 37.110 37.110 33.676 3.434 RESID 200 (M): H 9.130 9.130 8.404 0.726 RESID 201 (I): N 123.670 123.670 122.377 1.293 RESID 201 (I): C 174.030 174.030 174.822 -0.792 RESID 201 (I): CA 59.820 59.820 59.903 -0.083 RESID 201 (I): CB 41.720 41.720 42.275 -0.555 RESID 201 (I): H 8.030 8.030 8.130 -0.100 RESID 202 (G): N 112.910 112.910 110.855 2.055 RESID 202 (G): C 170.280 170.280 171.594 -1.314 RESID 202 (G): CA 46.800 46.800 45.520 1.280 RESID 202 (G): H 8.580 8.580 8.086 0.494 RESID 203 (F): N 116.240 116.240 115.183 1.057 RESID 203 (F): C 173.940 173.940 173.267 0.673 RESID 203 (F): CA 55.890 55.890 55.215 0.675 RESID 203 (F): CB 45.060 45.060 40.955 4.105 RESID 203 (F): H 8.620 8.620 7.483 1.137 RESID 204 (G): N 105.610 105.610 105.678 -0.068 RESID 204 (G): C 171.190 171.190 171.493 -0.303 RESID 204 (G): CA 46.720 46.720 44.973 1.747 RESID 204 (G): H 8.960 8.960 8.757 0.203 RESID 205 (Y): N 121.160 121.160 120.503 0.657 RESID 205 (Y): C 173.030 173.030 173.480 -0.450 RESID 205 (Y): CA 57.190 57.190 56.983 0.207 RESID 205 (Y): CB 44.400 44.400 43.086 1.314 RESID 205 (Y): H 9.380 9.380 8.716 0.664 RESID 206 (K): N 126.970 126.970 125.159 1.811 RESID 206 (K): C 174.210 174.210 174.964 -0.754 RESID 206 (K): CA 54.770 54.770 56.242 -1.472 RESID 206 (K): CB 34.440 34.440 33.376 1.064 RESID 206 (K): H 8.380 8.380 8.417 -0.037 RESID 207 (F): N 126.330 126.330 124.579 1.751 RESID 207 (F): C 175.020 175.020 174.574 0.446 RESID 207 (F): CA 58.170 58.170 57.800 0.370 RESID 207 (F): CB 40.920 40.920 40.818 0.102 RESID 207 (F): H 9.290 9.290 8.242 1.048 RESID 208 (L): N 122.740 122.740 122.611 0.129 RESID 208 (L): C 176.510 176.510 175.817 0.693 RESID 208 (L): CA 54.910 54.910 53.638 1.272 RESID 208 (L): CB 43.830 43.830 45.383 -1.553 RESID 208 (L): H 8.310 8.310 8.434 -0.124 N HA C CA CB H RESID 3 (K): 1.450 ----- -1.378 -0.398 -0.491 0.163 RESID 4 (A): -1.782 ----- -0.057 0.343 -0.573 0.228 RESID 5 (G): 1.628 ----- 0.407 0.295 ----- 0.919 RESID 6 (D): 0.869 ----- 0.034 2.337 -1.008 0.112 RESID 7 (F): -4.799 ----- 0.177 -0.345 1.239 -0.300 RESID 8 (I): 6.825 ----- 0.553 1.688 0.659 1.301 RESID 9 (I): 3.989 ----- -1.496 -0.327 0.716 -0.278 RESID 10 (R): 2.757 ----- 1.375 -1.379 -2.818 0.715 RESID 11 (G): -4.409 ----- -0.003 0.482 ----- 0.028 RESID 12 (G): 0.115 ----- -0.516 3.473 ----- 1.110 RESID 13 (F): -0.668 ----- 0.579 -1.011 -0.616 0.653 RESID 14 (A): -2.627 ----- -0.333 -0.931 0.130 0.750 RESID 15 (T): 2.295 ----- ----- -0.288 1.636 0.894 RESID 18 (P): ----- ----- 0.616 0.639 0.026 ----- RESID 19 (D): -2.820 ----- -0.015 1.186 -0.098 -0.194 RESID 20 (D): 3.147 ----- -0.382 -1.399 0.745 -0.129 RESID 21 (S): 3.471 ----- 1.398 0.902 2.154 -0.149 RESID 22 (S): 0.054 ----- 1.051 1.113 -0.837 0.843 RESID 23 (S): 1.605 ----- 1.344 -0.380 0.912 -0.094 RESID 24 (D): 1.248 ----- 0.858 -0.012 -0.195 -0.164 RESID 25 (I): -0.391 ----- 0.338 1.331 0.994 -0.035 RESID 26 (K): -3.579 ----- 0.677 0.459 0.023 -0.199 RESID 27 (L): 6.600 ----- 0.349 1.014 -0.439 0.047 RESID 28 (D): -0.345 ----- 0.938 0.713 -0.285 -0.380 RESID 29 (G): 0.076 ----- 1.147 1.169 ----- 0.354 RESID 30 (A): 2.093 ----- 0.464 0.837 -0.852 -0.046 RESID 31 (K): -1.917 ----- 1.843 0.318 0.184 -0.140 RESID 32 (Q): -0.953 ----- 0.022 0.252 0.045 -0.323 RESID 33 (R): -1.237 ----- 1.233 0.339 0.161 -0.615 RESID 34 (G): 2.028 ----- 1.256 0.437 ----- 0.213 RESID 35 (T): 0.642 ----- 1.200 -0.077 1.029 -0.036 RESID 36 (K): 0.233 ----- 0.362 0.701 0.601 -0.159 RESID 37 (A): -1.589 ----- 0.584 0.811 0.329 -0.184 RESID 38 (T): -0.446 ----- 0.663 -1.095 1.679 -0.068 RESID 39 (V): 0.186 ----- -0.481 -0.007 0.339 -0.173 RESID 40 (D): 4.176 ----- -0.083 1.402 0.823 0.105 RESID 41 (S): -0.723 ----- -0.393 -0.666 0.801 0.112 RESID 42 (D): 2.995 ----- 1.098 -0.430 1.332 -0.015 RESID 43 (T): 5.110 ----- 0.000 1.932 1.038 0.416 RESID 44 (Q): 1.496 ----- -0.747 0.054 0.019 0.920 RESID 45 (L): 0.640 ----- -0.507 -0.028 0.005 0.173 RESID 46 (G): 1.791 ----- -1.856 0.074 ----- 0.750 RESID 47 (L): -3.412 ----- 0.535 -0.364 1.019 0.124 RESID 48 (T): -5.859 ----- 0.323 -1.262 0.665 -0.241 RESID 49 (F): -4.646 ----- -0.760 -0.903 0.963 -0.046 RESID 50 (T): 1.420 ----- 0.186 0.807 3.998 0.710 RESID 51 (Y): -1.593 ----- 0.086 -1.074 1.492 -0.277 RESID 52 (M): 1.782 ----- -0.079 -3.522 -4.595 -0.483 RESID 53 (F): -3.057 ----- -0.097 0.660 -1.967 -0.842 RESID 54 (A): -2.846 ----- -1.042 -2.604 4.049 -0.113 RESID 55 (D): -2.849 ----- -1.334 3.303 0.440 -0.113 RESID 56 (K): -11.670 ----- -0.655 -1.557 -0.877 -0.255 RESID 57 (W): -6.582 ----- -1.538 -1.847 3.293 -1.879 RESID 58 (G): -2.115 ----- 0.742 -0.586 ----- 0.724 RESID 59 (V): -7.565 ----- -1.279 -0.781 0.818 0.824 RESID 60 (E): 2.844 ----- 0.184 -1.185 1.074 0.691 RESID 61 (L): 2.493 ----- -0.311 -0.387 0.935 0.334 RESID 62 (V): 5.553 ----- -0.185 1.574 0.656 0.585 RESID 63 (A): 3.024 ----- -1.359 -0.652 0.568 0.795 RESID 64 (A): -1.980 ----- -0.325 1.014 0.593 -0.080 RESID 65 (T): 4.032 ----- -2.402 0.012 3.856 0.719 RESID 66 (P): ----- ----- 0.279 1.699 2.582 ----- RESID 67 (F): 1.635 ----- 1.597 -0.188 2.349 0.625 RESID 68 (N): 2.795 ----- 1.135 0.530 -0.577 0.723 RESID 69 (H): -3.484 ----- -1.579 -0.000 -0.921 -0.370 RESID 70 (Q): 2.829 ----- -0.380 -1.218 0.156 -0.359 RESID 71 (V): 4.423 ----- 0.326 0.864 0.725 0.316 RESID 72 (D): -2.212 ----- 0.223 0.914 -1.980 -0.358 RESID 73 (V): 3.226 ----- 1.229 -0.604 0.434 -0.580 RESID 74 (K): 2.999 ----- 2.182 1.216 -1.448 0.303 RESID 75 (G): -0.859 ----- 0.360 0.764 ----- -0.523 RESID 76 (L): 0.556 ----- -0.621 -0.433 -0.625 -0.813 RESID 77 (G): 0.438 ----- -0.674 0.856 ----- 0.087 RESID 78 (P): ----- ----- 1.236 0.910 0.394 ----- RESID 79 (G): -2.951 ----- 1.168 1.128 ----- -0.002 RESID 80 (L): 2.808 ----- 0.398 1.481 -0.965 -0.215 RESID 81 (D): 0.907 ----- 1.694 0.256 0.038 -0.486 RESID 82 (G): 1.217 ----- 1.291 1.113 ----- -0.434 RESID 83 (K): 1.782 ----- 1.831 0.675 -1.031 -0.071 RESID 84 (L): 0.210 ----- 2.048 0.655 -0.028 -0.250 RESID 85 (A): -1.300 ----- -0.160 0.920 0.439 -0.292 RESID 86 (D): -3.682 ----- -0.310 -0.683 0.363 -0.861 RESID 87 (I): 5.130 ----- -0.365 -1.200 0.889 -0.172 RESID 88 (K): -0.824 ----- -0.905 -0.220 -0.240 -0.093 RESID 89 (Q): -0.067 ----- -0.993 -0.880 2.200 -0.314 RESID 90 (L): -0.563 ----- -1.320 0.082 -0.585 0.478 RESID 92 (P): ----- ----- -2.187 1.007 -1.476 ----- RESID 93 (T): 3.203 ----- -2.104 -0.029 3.559 -0.064 RESID 94 (L): 0.433 ----- 0.314 -1.011 2.633 -0.170 RESID 95 (L): -1.602 ----- 1.039 1.505 -0.632 0.852 RESID 96 (L): -4.102 ----- 0.064 -0.441 0.890 -0.288 RESID 97 (Q): -3.612 ----- 0.440 0.837 3.990 0.525 RESID 98 (Y): -2.165 ----- -0.739 -0.842 -0.499 0.517 RESID 99 (Y): 0.695 ----- 0.301 -0.201 0.704 0.681 RESID 100 (P): ----- ----- 1.563 -0.142 0.212 ----- RESID 101 (M): -4.052 ----- 2.264 -0.894 -2.730 1.487 RESID 102 (G): 9.146 ----- 1.651 1.797 ----- 1.207 RESID 103 (G): -1.183 ----- 0.836 0.773 ----- 1.823 RESID 104 (T): -3.965 ----- 0.591 -0.192 2.717 -0.323 RESID 105 (N): ----- ----- 0.030 -0.091 -0.502 ----- RESID 106 (S): -3.650 ----- 0.879 -0.025 0.099 -0.394 RESID 107 (A): 7.817 ----- -0.231 1.177 -0.526 0.496 RESID 108 (F): -2.626 ----- -1.359 -2.487 1.950 0.083 RESID 109 (Q): 3.962 ----- -1.359 -0.654 -0.752 0.885 RESID 110 (P): ----- ----- -0.513 -0.751 0.853 ----- RESID 111 (Y): 0.216 ----- -1.157 -0.909 -4.150 -0.052 RESID 112 (G): -7.008 ----- -1.522 -0.130 ----- -0.781 RESID 113 (G): -4.350 ----- -1.112 2.302 ----- -0.026 RESID 114 (L): -3.487 ----- -0.185 0.365 1.752 -0.154 RESID 115 (G): 0.389 ----- -1.247 1.795 ----- 0.544 RESID 116 (V): -6.750 ----- 0.040 -2.081 2.152 0.804 RESID 117 (N): -3.130 ----- ----- -0.730 1.372 0.301 RESID 119 (T): ----- ----- 0.293 1.323 0.457 ----- RESID 120 (T): -0.219 ----- 0.245 -1.014 1.579 -0.164 RESID 121 (F): 1.188 ----- -1.275 1.651 0.419 -0.716 RESID 122 (F): ----- ----- 0.525 0.879 1.081 ----- RESID 123 (D): 2.411 ----- 0.522 0.926 -0.565 -0.082 RESID 124 (E): 2.154 ----- -0.629 -0.356 0.200 -0.289 RESID 125 (D): 1.172 ----- -1.114 -1.032 0.975 -0.148 RESID 126 (L): 2.286 ----- -0.488 0.085 0.245 0.198 RESID 127 (A): 2.171 ----- 0.925 -0.037 0.018 0.468 RESID 128 (S): 2.478 ----- 1.859 1.118 0.119 -0.182 RESID 129 (N): -2.451 ----- 0.268 0.904 0.819 -0.601 RESID 130 (R): 0.079 ----- 0.912 1.248 -0.404 0.171 RESID 131 (K): 3.891 ----- 1.867 0.424 2.296 -0.352 RESID 132 (A): 2.144 ----- 0.764 1.300 0.008 0.192 RESID 133 (Q): -3.401 ----- 0.619 0.656 -0.531 -0.374 RESID 134 (G): -0.416 ----- -0.077 0.620 ----- -0.596 RESID 135 (F): -0.567 ----- -0.771 0.047 0.184 0.496 RESID 136 (S): 1.000 ----- 1.307 0.572 1.146 -0.321 RESID 137 (S): 0.977 ----- 1.158 0.641 0.164 0.282 RESID 138 (M): -3.398 ----- -0.210 0.374 -0.970 -0.396 RESID 139 (K): -2.554 ----- 0.298 -0.773 0.444 -0.411 RESID 140 (L): 7.364 ----- 1.931 2.920 -1.632 0.725 RESID 141 (Q): 2.631 ----- 0.105 0.961 -0.518 -0.072 RESID 142 (D): -3.333 ----- 0.174 -0.272 0.079 -0.737 RESID 143 (S): 1.256 ----- 0.136 0.685 0.546 -0.212 RESID 144 (W): -5.105 ----- 1.115 -0.986 -0.250 -0.491 RESID 145 (G): -2.200 ----- -0.333 0.679 ----- 0.758 RESID 148 (G): ----- ----- -0.802 -0.116 ----- ----- RESID 149 (E): 4.536 ----- -0.684 -0.345 2.364 -0.275 RESID 150 (L): 4.171 ----- -1.820 0.440 4.163 0.357 RESID 151 (G): -0.790 ----- -1.488 2.355 ----- -1.112 RESID 152 (F): -12.909 ----- -2.633 1.511 0.391 0.010 RESID 153 (D): -7.173 ----- 1.814 -0.356 0.872 -0.892 RESID 154 (Y): 1.875 ----- 0.312 0.126 -1.277 0.356 RESID 155 (M): 3.936 ----- -0.687 -2.587 -4.831 -0.527 RESID 156 (L): 0.318 ----- -0.199 1.140 0.113 0.639 RESID 157 (N): -2.784 ----- -3.793 -3.750 0.473 -0.108 RESID 158 (E): -6.451 ----- -0.879 1.670 -0.039 0.165 RESID 159 (H): -5.892 ----- -0.949 2.019 3.636 0.387 RESID 160 (A): 1.447 ----- 0.788 -2.560 4.195 0.932 RESID 161 (L): 3.052 ----- -0.066 0.173 0.156 0.938 RESID 162 (F): 1.181 ----- -1.640 -0.399 -0.516 -0.259 RESID 163 (N): 6.420 ----- -2.273 0.351 3.877 -0.243 RESID 164 (M): 2.221 ----- -1.139 1.433 -0.028 -1.215 RESID 165 (A): -0.168 ----- -1.383 0.546 -0.201 -0.668 RESID 166 (V): 1.212 ----- -2.558 -1.051 0.714 0.854 RESID 171 (I): ----- ----- -0.323 0.502 -0.277 ----- RESID 172 (D): 5.358 ----- 1.467 0.773 -1.416 0.686 RESID 173 (T): -0.160 ----- 0.968 0.393 0.704 -0.019 RESID 174 (K): -4.811 ----- 0.887 0.712 -0.675 -0.591 RESID 175 (A): -1.557 ----- 0.482 0.443 1.179 -0.116 RESID 176 (S): -1.159 ----- 0.064 0.273 0.351 -0.173 RESID 177 (I): -4.056 ----- -0.027 0.530 -0.487 -0.393 RESID 178 (N): 0.299 ----- 4.165 1.903 2.396 -0.898 RESID 180 (P): ----- ----- 1.434 0.632 0.829 ----- RESID 181 (S): -3.515 ----- 0.969 0.206 -0.140 -0.575 RESID 182 (A): 3.453 ----- 1.825 1.196 -0.637 0.182 RESID 183 (L): -2.815 ----- 0.549 1.118 0.362 -0.525 RESID 184 (G): -3.120 ----- 0.298 1.684 ----- -0.216 RESID 185 (V): 0.173 ----- 1.000 1.405 0.236 -0.410 RESID 186 (N): -0.271 ----- 0.270 0.726 -0.612 -0.098 RESID 187 (K): 1.821 ----- 1.157 -0.120 0.805 -0.314 RESID 188 (T): -1.019 ----- -0.203 0.167 0.960 -0.154 RESID 189 (K): -2.821 ----- 0.066 0.906 0.175 -0.312 RESID 190 (V): 2.177 ----- -1.165 0.151 0.214 -0.510 RESID 191 (D): 1.325 ----- -1.848 -1.986 0.044 -0.177 RESID 192 (V): -1.547 ----- 0.192 0.931 2.176 -0.062 RESID 193 (D): 0.470 ----- -0.074 -1.438 -0.029 0.011 RESID 194 (V): 7.766 ----- 1.189 1.377 -1.080 0.683 RESID 195 (D): 2.186 ----- -1.204 -0.449 -0.967 -0.015 RESID 198 (V): ----- ----- -0.803 -0.245 2.620 ----- RESID 199 (Y): -3.427 ----- -0.480 -0.740 0.988 -0.046 RESID 200 (M): -1.214 ----- -0.548 0.853 3.434 0.726 RESID 201 (I): 1.293 ----- -0.792 -0.083 -0.555 -0.100 RESID 202 (G): 2.055 ----- -1.314 1.280 ----- 0.494 RESID 203 (F): 1.057 ----- 0.673 0.675 4.105 1.137 RESID 204 (G): -0.068 ----- -0.303 1.747 ----- 0.203 RESID 205 (Y): 0.657 ----- -0.450 0.207 1.314 0.664 RESID 206 (K): 1.811 ----- -0.754 -1.472 1.064 -0.037 RESID 207 (F): 1.751 ----- 0.446 0.370 0.102 1.048 RESID 208 (L): 0.129 ----- 0.693 1.272 -1.553 -0.124 DATA CS_STAT_INFO N RMS: 3.413 ppm Count: 180 Average Difference: 0.048 +/- 3.422 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 192 Average Difference: -0.043 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 193 Average Difference: -0.232 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 170 Average Difference: -0.446 +/- 1.506 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 180 Average Difference: -0.050 +/- 0.549 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 175.028 0.282 RESID 3 (K): N 122.080 122.080 121.810 0.270 RESID 3 (K): C 173.490 173.490 175.094 -1.604 RESID 3 (K): CA 55.050 55.050 55.574 -0.524 RESID 3 (K): CB 35.380 35.380 35.670 -0.290 RESID 3 (K): H 8.620 8.620 8.580 0.040 RESID 4 (A): N 120.860 120.860 124.699 -3.839 RESID 4 (A): C 178.190 178.190 178.114 0.076 RESID 4 (A): CA 53.480 53.480 52.572 0.908 RESID 4 (A): CB 18.140 18.140 18.542 -0.402 RESID 4 (A): H 8.580 8.580 8.447 0.133 RESID 5 (G): N 112.890 112.890 112.282 0.608 RESID 5 (G): C 173.830 173.830 173.997 -0.167 RESID 5 (G): CA 44.880 44.880 44.723 0.157 RESID 5 (G): H 9.210 9.210 8.971 0.239 RESID 6 (D): N 121.590 121.590 120.565 1.025 RESID 6 (D): C 174.380 174.380 174.519 -0.139 RESID 6 (D): CA 55.790 55.790 54.726 1.064 RESID 6 (D): CB 41.760 41.760 41.888 -0.128 RESID 6 (D): H 7.620 7.620 7.522 0.098 RESID 7 (F): N 120.860 120.860 120.245 0.615 RESID 7 (F): C 174.050 174.050 174.611 -0.561 RESID 7 (F): CA 56.110 56.110 57.305 -1.195 RESID 7 (F): CB 42.550 42.550 42.894 -0.344 RESID 7 (F): H 8.250 8.250 8.669 -0.419 RESID 8 (I): N 127.950 127.950 122.071 5.879 RESID 8 (I): C 174.000 174.000 174.352 -0.352 RESID 8 (I): CA 61.160 61.160 60.445 0.715 RESID 8 (I): CB 42.660 42.660 42.541 0.119 RESID 8 (I): H 9.230 9.230 8.341 0.889 RESID 9 (I): N 125.380 125.380 120.935 4.445 RESID 9 (I): C 173.630 173.630 174.074 -0.444 RESID 9 (I): CA 59.600 59.600 59.043 0.557 RESID 9 (I): CB 41.180 41.180 38.525 2.655 RESID 9 (I): H 8.580 8.580 8.945 -0.365 RESID 10 (R): N 124.950 124.950 125.439 -0.489 RESID 10 (R): C 175.030 175.030 174.486 0.544 RESID 10 (R): CA 53.920 53.920 54.819 -0.899 RESID 10 (R): CB 31.880 31.880 35.195 -3.315 RESID 10 (R): H 9.230 9.230 8.922 0.308 RESID 11 (G): N 105.650 105.650 106.450 -0.800 RESID 11 (G): C 172.090 172.090 171.619 0.471 RESID 11 (G): CA 44.460 44.460 45.277 -0.817 RESID 11 (G): H 8.780 8.780 7.760 1.020 RESID 12 (G): N 107.800 107.800 108.024 -0.224 RESID 12 (G): C 171.460 171.460 172.006 -0.546 RESID 12 (G): CA 46.630 46.630 44.346 2.284 RESID 12 (G): H 8.510 8.510 7.470 1.040 RESID 13 (F): N 119.900 119.900 119.076 0.824 RESID 13 (F): C 174.190 174.190 173.409 0.781 RESID 13 (F): CA 56.340 56.340 56.475 -0.135 RESID 13 (F): CB 41.090 41.090 43.828 -2.738 RESID 13 (F): H 8.610 8.610 8.879 -0.269 RESID 14 (A): N 128.030 128.030 124.189 3.841 RESID 14 (A): C 176.560 176.560 176.726 -0.166 RESID 14 (A): CA 49.940 49.940 50.286 -0.346 RESID 14 (A): CB 20.360 20.360 20.752 -0.392 RESID 14 (A): H 9.220 9.220 7.890 1.330 RESID 15 (T): N 118.620 118.620 119.692 -1.072 RESID 15 (T): CA 61.440 61.440 62.146 -0.706 RESID 15 (T): CB 71.370 71.370 69.071 2.299 RESID 15 (T): H 9.220 9.220 7.888 1.332 RESID 18 (P): C 176.690 176.690 175.921 0.769 RESID 18 (P): CA 63.610 63.610 63.387 0.223 RESID 18 (P): CB 32.440 32.440 30.685 1.755 RESID 19 (D): N 120.320 120.320 122.559 -2.239 RESID 19 (D): C 175.950 175.950 175.889 0.061 RESID 19 (D): CA 54.710 54.710 54.026 0.684 RESID 19 (D): CB 41.450 41.450 42.015 -0.565 RESID 19 (D): H 8.330 8.330 8.214 0.116 RESID 20 (D): N 121.990 121.990 119.613 2.377 RESID 20 (D): C 176.760 176.760 176.360 0.400 RESID 20 (D): CA 54.470 54.470 54.915 -0.445 RESID 20 (D): CB 41.310 41.310 41.289 0.021 RESID 20 (D): H 8.240 8.240 8.252 -0.012 RESID 21 (S): N 117.050 117.050 113.997 3.053 RESID 21 (S): C 175.170 175.170 173.462 1.708 RESID 21 (S): CA 59.490 59.490 58.006 1.484 RESID 21 (S): CB 64.080 64.080 63.468 0.612 RESID 21 (S): H 8.360 8.360 8.245 0.115 RESID 22 (S): N 117.820 117.820 119.517 -1.697 RESID 22 (S): C 174.940 174.940 173.121 1.819 RESID 22 (S): CA 59.160 59.160 58.161 0.999 RESID 22 (S): CB 64.110 64.110 63.621 0.489 RESID 22 (S): H 8.310 8.310 8.299 0.011 RESID 23 (S): N 117.660 117.660 115.705 1.955 RESID 23 (S): C 174.340 174.340 172.457 1.883 RESID 23 (S): CA 59.050 59.050 58.633 0.417 RESID 23 (S): CB 64.210 64.210 63.515 0.695 RESID 23 (S): H 8.120 8.120 8.164 -0.044 RESID 24 (D): N 122.590 122.590 121.762 0.828 RESID 24 (D): C 176.250 176.250 174.443 1.807 RESID 24 (D): CA 54.910 54.910 54.654 0.256 RESID 24 (D): CB 41.270 41.270 42.206 -0.936 RESID 24 (D): H 8.230 8.230 8.374 -0.144 RESID 25 (I): N 120.650 120.650 121.045 -0.395 RESID 25 (I): C 176.190 176.190 174.792 1.398 RESID 25 (I): CA 61.880 61.880 61.254 0.626 RESID 25 (I): CB 38.730 38.730 38.372 0.358 RESID 25 (I): H 7.860 7.860 8.312 -0.452 RESID 26 (K): N 124.420 124.420 120.868 3.552 RESID 26 (K): C 176.640 176.640 175.452 1.188 RESID 26 (K): CA 56.520 56.520 55.473 1.047 RESID 26 (K): CB 32.890 32.890 36.026 -3.136 RESID 26 (K): H 8.140 8.140 7.790 0.350 RESID 27 (L): N 123.120 123.120 123.625 -0.505 RESID 27 (L): C 177.110 177.110 176.100 1.010 RESID 27 (L): CA 55.590 55.590 55.952 -0.362 RESID 27 (L): CB 42.500 42.500 41.580 0.920 RESID 27 (L): H 8.080 8.080 8.498 -0.418 RESID 28 (D): N 120.850 120.850 123.208 -2.358 RESID 28 (D): C 176.960 176.960 176.440 0.520 RESID 28 (D): CA 54.800 54.800 54.208 0.592 RESID 28 (D): CB 41.380 41.380 42.173 -0.793 RESID 28 (D): H 8.180 8.180 8.420 -0.240 RESID 29 (G): N 109.800 109.800 109.086 0.714 RESID 29 (G): C 174.370 174.370 173.576 0.794 RESID 29 (G): CA 46.150 46.150 45.412 0.738 RESID 29 (G): H 8.230 8.230 8.206 0.024 RESID 30 (A): N 123.880 123.880 124.100 -0.220 RESID 30 (A): C 178.040 178.040 176.441 1.599 RESID 30 (A): CA 53.140 53.140 52.148 0.992 RESID 30 (A): CB 19.350 19.350 19.492 -0.142 RESID 30 (A): H 8.040 8.040 7.829 0.211 RESID 31 (K): N 119.800 119.800 122.351 -2.551 RESID 31 (K): C 176.770 176.770 175.921 0.849 RESID 31 (K): CA 56.870 56.870 56.303 0.567 RESID 31 (K): CB 32.980 32.980 31.662 1.318 RESID 31 (K): H 8.060 8.060 8.355 -0.295 RESID 32 (Q): N 120.930 120.930 120.611 0.319 RESID 32 (Q): C 176.000 176.000 174.761 1.239 RESID 32 (Q): CA 56.280 56.280 55.875 0.405 RESID 32 (Q): CB 29.580 29.580 29.600 -0.020 RESID 32 (Q): H 8.170 8.170 8.340 -0.170 RESID 33 (R): N 122.370 122.370 122.817 -0.447 RESID 33 (R): C 176.820 176.820 175.358 1.462 RESID 33 (R): CA 56.680 56.680 55.930 0.750 RESID 33 (R): CB 31.040 31.040 31.332 -0.292 RESID 33 (R): H 8.270 8.270 8.567 -0.297 RESID 34 (G): N 110.210 110.210 111.127 -0.917 RESID 34 (G): C 174.280 174.280 173.173 1.107 RESID 34 (G): CA 45.770 45.770 45.278 0.492 RESID 34 (G): H 8.360 8.360 8.297 0.063 RESID 35 (T): N 114.100 114.100 115.479 -1.379 RESID 35 (T): C 174.550 174.550 173.867 0.683 RESID 35 (T): CA 62.140 62.140 62.599 -0.459 RESID 35 (T): CB 70.330 70.330 68.704 1.626 RESID 35 (T): H 7.970 7.970 7.954 0.016 RESID 36 (K): N 123.850 123.850 121.745 2.105 RESID 36 (K): C 176.040 176.040 175.381 0.659 RESID 36 (K): CA 56.600 56.600 56.876 -0.276 RESID 36 (K): CB 33.280 33.280 31.917 1.363 RESID 36 (K): H 8.230 8.230 8.449 -0.219 RESID 37 (A): N 125.650 125.650 125.305 0.345 RESID 37 (A): C 177.570 177.570 177.654 -0.084 RESID 37 (A): CA 52.860 52.860 53.316 -0.456 RESID 37 (A): CB 19.610 19.610 19.630 -0.020 RESID 37 (A): H 8.290 8.290 8.344 -0.054 RESID 38 (T): N 113.350 113.350 112.403 0.947 RESID 38 (T): C 174.540 174.540 174.519 0.021 RESID 38 (T): CA 62.010 62.010 62.657 -0.647 RESID 38 (T): CB 70.350 70.350 69.413 0.937 RESID 38 (T): H 7.970 7.970 7.727 0.243 RESID 39 (V): N 120.790 120.790 119.670 1.120 RESID 39 (V): C 175.620 175.620 175.410 0.210 RESID 39 (V): CA 62.470 62.470 61.417 1.053 RESID 39 (V): CB 32.940 32.940 32.153 0.787 RESID 39 (V): H 8.020 8.020 8.345 -0.325 RESID 40 (D): N 123.690 123.690 122.176 1.514 RESID 40 (D): C 176.190 176.190 176.163 0.027 RESID 40 (D): CA 54.780 54.780 54.126 0.654 RESID 40 (D): CB 41.590 41.590 40.310 1.280 RESID 40 (D): H 8.310 8.310 8.332 -0.022 RESID 41 (S): N 115.470 115.470 117.838 -2.368 RESID 41 (S): C 174.170 174.170 174.518 -0.348 RESID 41 (S): CA 59.000 59.000 59.437 -0.437 RESID 41 (S): CB 64.420 64.420 64.130 0.290 RESID 41 (S): H 8.130 8.130 8.145 -0.015 RESID 42 (D): N 122.430 122.430 122.645 -0.215 RESID 42 (D): C 175.740 175.740 175.367 0.373 RESID 42 (D): CA 54.780 54.780 53.783 0.997 RESID 42 (D): CB 41.620 41.620 40.758 0.862 RESID 42 (D): H 8.410 8.410 8.270 0.140 RESID 43 (T): N 117.580 117.580 117.105 0.475 RESID 43 (T): C 173.630 173.630 174.773 -1.143 RESID 43 (T): CA 63.120 63.120 61.505 1.615 RESID 43 (T): CB 70.650 70.650 70.043 0.607 RESID 43 (T): H 8.010 8.010 7.801 0.209 RESID 44 (Q): N 125.420 125.420 124.439 0.981 RESID 44 (Q): C 174.080 174.080 175.434 -1.354 RESID 44 (Q): CA 55.110 55.110 54.772 0.339 RESID 44 (Q): CB 31.570 31.570 29.196 2.374 RESID 44 (Q): H 9.260 9.260 8.541 0.719 RESID 45 (L): N 124.190 124.190 126.230 -2.040 RESID 45 (L): C 175.970 175.970 176.684 -0.714 RESID 45 (L): CA 54.690 54.690 55.791 -1.101 RESID 45 (L): CB 42.270 42.270 42.889 -0.619 RESID 45 (L): H 8.550 8.550 7.867 0.683 RESID 46 (G): N 113.310 113.310 111.890 1.420 RESID 46 (G): C 171.180 171.180 173.246 -2.066 RESID 46 (G): CA 44.400 44.400 44.193 0.207 RESID 46 (G): H 8.810 8.810 8.038 0.772 RESID 47 (L): N 123.890 123.890 128.451 -4.561 RESID 47 (L): C 175.400 175.400 175.648 -0.248 RESID 47 (L): CA 53.750 53.750 54.111 -0.361 RESID 47 (L): CB 46.800 46.800 43.896 2.904 RESID 47 (L): H 8.590 8.590 8.569 0.021 RESID 48 (T): N 111.210 111.210 118.665 -7.455 RESID 48 (T): C 172.520 172.520 173.209 -0.689 RESID 48 (T): CA 58.950 58.950 60.705 -1.755 RESID 48 (T): CB 72.360 72.360 71.661 0.699 RESID 48 (T): H 8.620 8.620 8.634 -0.014 RESID 49 (F): N 118.810 118.810 124.893 -6.083 RESID 49 (F): C 174.700 174.700 175.597 -0.897 RESID 49 (F): CA 55.080 55.080 56.200 -1.120 RESID 49 (F): CB 42.360 42.360 40.941 1.419 RESID 49 (F): H 8.410 8.410 8.898 -0.488 RESID 50 (T): N 121.230 121.230 120.520 0.710 RESID 50 (T): C 173.250 173.250 173.226 0.024 RESID 50 (T): CA 62.740 62.740 62.404 0.337 RESID 50 (T): CB 73.740 73.740 69.986 3.754 RESID 50 (T): H 9.330 9.330 8.646 0.684 RESID 51 (Y): N 126.010 126.010 128.303 -2.293 RESID 51 (Y): C 174.850 174.850 174.605 0.245 RESID 51 (Y): CA 56.240 56.240 56.730 -0.489 RESID 51 (Y): CB 41.630 41.630 39.969 1.661 RESID 51 (Y): H 9.150 9.150 9.387 -0.237 RESID 52 (M): N 127.390 127.390 125.681 1.709 RESID 52 (M): C 174.490 174.490 174.942 -0.452 RESID 52 (M): CA 52.450 52.450 56.297 -3.848 RESID 52 (M): CB 28.590 28.590 32.617 -4.027 RESID 52 (M): H 7.950 7.950 8.268 -0.318 RESID 53 (F): N 123.830 123.830 126.641 -2.811 RESID 53 (F): C 173.720 173.720 173.797 -0.077 RESID 53 (F): CA 57.110 57.110 57.024 0.086 RESID 53 (F): CB 39.420 39.420 41.197 -1.777 RESID 53 (F): H 7.720 7.720 8.400 -0.680 RESID 54 (A): N 125.650 125.650 128.573 -2.923 RESID 54 (A): C 175.020 175.020 175.889 -0.869 RESID 54 (A): CA 50.740 50.740 52.929 -2.189 RESID 54 (A): CB 22.700 22.700 18.512 4.188 RESID 54 (A): H 8.360 8.360 8.204 0.156 RESID 55 (D): N 118.790 118.790 121.722 -2.932 RESID 55 (D): C 174.780 174.780 175.903 -1.123 RESID 55 (D): CA 58.590 58.590 54.808 3.782 RESID 55 (D): CB 40.430 40.430 40.774 -0.344 RESID 55 (D): H 8.590 8.590 8.489 0.101 RESID 56 (K): N 106.200 106.200 117.664 -11.464 RESID 56 (K): C 174.940 174.940 175.723 -0.783 RESID 56 (K): CA 55.260 55.260 56.684 -1.423 RESID 56 (K): CB 34.510 34.510 34.956 -0.446 RESID 56 (K): H 7.260 7.260 7.212 0.048 RESID 57 (W): N 115.680 115.680 120.855 -5.175 RESID 57 (W): C 173.940 173.940 175.465 -1.525 RESID 57 (W): CA 55.410 55.410 56.816 -1.406 RESID 57 (W): CB 34.470 34.470 32.266 2.204 RESID 57 (W): H 6.570 6.570 8.011 -1.441 RESID 58 (G): N 107.610 107.610 109.614 -2.004 RESID 58 (G): C 172.730 172.730 172.172 0.558 RESID 58 (G): CA 45.050 45.050 45.830 -0.780 RESID 58 (G): H 9.260 9.260 8.697 0.563 RESID 59 (V): N 118.130 118.130 123.923 -5.793 RESID 59 (V): C 173.000 173.000 173.741 -0.741 RESID 59 (V): CA 59.950 59.950 60.017 -0.067 RESID 59 (V): CB 35.170 35.170 35.239 -0.070 RESID 59 (V): H 9.030 9.030 8.015 1.015 RESID 60 (E): N 127.900 127.900 125.846 2.054 RESID 60 (E): C 174.470 174.470 174.429 0.041 RESID 60 (E): CA 52.940 52.940 54.262 -1.322 RESID 60 (E): CB 35.100 35.100 34.749 0.350 RESID 60 (E): H 9.440 9.440 8.674 0.766 RESID 61 (L): N 127.410 127.410 124.039 3.371 RESID 61 (L): C 174.950 174.950 174.828 0.122 RESID 61 (L): CA 53.390 53.390 53.974 -0.584 RESID 61 (L): CB 45.980 45.980 45.536 0.444 RESID 61 (L): H 8.740 8.740 8.438 0.302 RESID 62 (V): N 125.750 125.750 125.669 0.081 RESID 62 (V): C 173.960 173.960 174.890 -0.930 RESID 62 (V): CA 61.350 61.350 60.372 0.978 RESID 62 (V): CB 34.740 34.740 34.088 0.652 RESID 62 (V): H 8.790 8.790 8.017 0.773 RESID 63 (A): N 127.230 127.230 125.591 1.639 RESID 63 (A): C 173.930 173.930 175.118 -1.188 RESID 63 (A): CA 51.140 51.140 52.130 -0.990 RESID 63 (A): CB 22.500 22.500 21.513 0.987 RESID 63 (A): H 8.740 8.740 8.558 0.182 RESID 64 (A): N 120.410 120.410 125.616 -5.206 RESID 64 (A): C 176.770 176.770 177.805 -1.035 RESID 64 (A): CA 51.420 51.420 49.835 1.585 RESID 64 (A): CB 22.590 22.590 21.754 0.836 RESID 64 (A): H 8.290 8.290 8.350 -0.060 RESID 65 (T): N 116.130 116.130 114.210 1.920 RESID 65 (T): C 171.220 171.220 173.790 -2.570 RESID 65 (T): CA 58.860 58.860 60.052 -1.192 RESID 65 (T): CB 72.020 72.020 68.769 3.251 RESID 65 (T): H 8.760 8.760 8.407 0.353 RESID 66 (P): C 176.720 176.720 176.060 0.660 RESID 66 (P): CA 63.610 63.610 62.332 1.278 RESID 66 (P): CB 32.550 32.550 32.361 0.188 RESID 67 (F): N 120.360 120.360 120.633 -0.273 RESID 67 (F): C 175.480 175.480 174.804 0.676 RESID 67 (F): CA 58.840 58.840 57.326 1.514 RESID 67 (F): CB 40.170 40.170 40.562 -0.392 RESID 67 (F): H 8.590 8.590 8.355 0.235 RESID 68 (N): N 119.030 119.030 126.847 -7.817 RESID 68 (N): C 174.740 174.740 173.682 1.058 RESID 68 (N): CA 53.430 53.430 53.034 0.396 RESID 68 (N): CB 39.420 39.420 39.028 0.392 RESID 68 (N): H 8.340 8.340 8.513 -0.173 RESID 69 (H): N 119.590 119.590 123.556 -3.966 RESID 69 (H): C 174.370 174.370 173.868 0.502 RESID 69 (H): CA 55.950 55.950 54.908 1.042 RESID 69 (H): CB 29.960 29.960 31.514 -1.554 RESID 69 (H): H 8.350 8.350 8.531 -0.181 RESID 70 (Q): N 121.980 121.980 120.633 1.347 RESID 70 (Q): C 175.740 175.740 174.281 1.459 RESID 70 (Q): CA 56.340 56.340 55.148 1.192 RESID 70 (Q): CB 29.660 29.660 29.714 -0.054 RESID 70 (Q): H 8.350 8.350 8.504 -0.154 RESID 71 (V): N 120.530 120.530 123.449 -2.919 RESID 71 (V): C 175.500 175.500 174.206 1.294 RESID 71 (V): CA 62.540 62.540 61.554 0.986 RESID 71 (V): CB 33.090 33.090 34.256 -1.166 RESID 71 (V): H 8.020 8.020 8.371 -0.351 RESID 72 (D): N 123.910 123.910 126.189 -2.279 RESID 72 (D): C 176.300 176.300 175.989 0.311 RESID 72 (D): CA 54.340 54.340 53.818 0.522 RESID 72 (D): CB 41.480 41.480 42.270 -0.790 RESID 72 (D): H 8.280 8.280 8.433 -0.153 RESID 73 (V): N 120.580 120.580 118.840 1.740 RESID 73 (V): C 176.350 176.350 175.936 0.414 RESID 73 (V): CA 62.970 62.970 61.760 1.210 RESID 73 (V): CB 32.550 32.550 32.780 -0.230 RESID 73 (V): H 7.960 7.960 8.380 -0.420 RESID 74 (K): N 123.620 123.620 119.541 4.079 RESID 74 (K): C 177.130 177.130 176.582 0.548 RESID 74 (K): CA 57.060 57.060 56.461 0.599 RESID 74 (K): CB 32.860 32.860 32.607 0.253 RESID 74 (K): H 8.230 8.230 7.869 0.361 RESID 75 (G): N 109.370 109.370 111.290 -1.920 RESID 75 (G): C 174.030 174.030 173.335 0.695 RESID 75 (G): CA 45.800 45.800 44.630 1.170 RESID 75 (G): H 8.160 8.160 8.282 -0.122 RESID 76 (L): N 121.660 121.660 122.827 -1.167 RESID 76 (L): C 177.410 177.410 176.274 1.136 RESID 76 (L): CA 55.410 55.410 54.976 0.434 RESID 76 (L): CB 42.790 42.790 43.395 -0.605 RESID 76 (L): H 8.030 8.030 7.880 0.150 RESID 77 (G): N 109.330 109.330 109.559 -0.229 RESID 77 (G): C 171.800 171.800 172.000 -0.200 RESID 77 (G): CA 44.990 44.990 44.255 0.735 RESID 77 (G): H 8.100 8.100 7.931 0.169 RESID 78 (P): C 177.740 177.740 176.665 1.075 RESID 78 (P): CA 63.890 63.890 63.180 0.710 RESID 78 (P): CB 32.170 32.170 32.374 -0.204 RESID 79 (G): N 109.530 109.530 108.011 1.519 RESID 79 (G): C 174.460 174.460 174.245 0.215 RESID 79 (G): CA 45.780 45.780 44.507 1.273 RESID 79 (G): H 8.410 8.410 8.480 -0.070 RESID 80 (L): N 121.880 121.880 121.055 0.825 RESID 80 (L): C 177.100 177.100 177.312 -0.212 RESID 80 (L): CA 55.720 55.720 56.796 -1.076 RESID 80 (L): CB 42.580 42.580 41.937 0.643 RESID 80 (L): H 8.010 8.010 8.846 -0.836 RESID 81 (D): N 119.990 119.990 116.887 3.103 RESID 81 (D): C 176.880 176.880 175.726 1.154 RESID 81 (D): CA 54.770 54.770 53.122 1.648 RESID 81 (D): CB 41.390 41.390 41.882 -0.492 RESID 81 (D): H 8.220 8.220 8.145 0.075 RESID 82 (G): N 109.270 109.270 106.279 2.991 RESID 82 (G): C 174.190 174.190 173.099 1.091 RESID 82 (G): CA 45.990 45.990 44.404 1.586 RESID 82 (G): H 8.170 8.170 8.032 0.138 RESID 83 (K): N 121.000 121.000 120.196 0.804 RESID 83 (K): C 176.610 176.610 175.083 1.527 RESID 83 (K): CA 56.620 56.620 57.062 -0.442 RESID 83 (K): CB 33.020 33.020 33.256 -0.236 RESID 83 (K): H 7.970 7.970 8.273 -0.303 RESID 84 (L): N 123.120 123.120 124.464 -1.344 RESID 84 (L): C 176.920 176.920 176.793 0.127 RESID 84 (L): CA 55.550 55.550 55.622 -0.072 RESID 84 (L): CB 42.430 42.430 42.939 -0.509 RESID 84 (L): H 8.130 8.130 8.597 -0.467 RESID 85 (A): N 123.930 123.930 123.730 0.200 RESID 85 (A): C 177.060 177.060 176.528 0.532 RESID 85 (A): CA 52.790 52.790 51.562 1.228 RESID 85 (A): CB 19.670 19.670 19.526 0.144 RESID 85 (A): H 8.040 8.040 7.803 0.237 RESID 86 (D): N 119.760 119.760 121.657 -1.897 RESID 86 (D): C 175.820 175.820 175.600 0.220 RESID 86 (D): CA 54.520 54.520 53.592 0.928 RESID 86 (D): CB 41.390 41.390 42.288 -0.899 RESID 86 (D): H 8.110 8.110 8.505 -0.395 RESID 87 (I): N 120.620 120.620 118.219 2.401 RESID 87 (I): C 175.740 175.740 175.197 0.543 RESID 87 (I): CA 61.160 61.160 60.280 0.880 RESID 87 (I): CB 39.260 39.260 40.405 -1.145 RESID 87 (I): H 7.800 7.800 8.040 -0.240 RESID 88 (K): N 125.820 125.820 120.323 5.497 RESID 88 (K): C 175.340 175.340 174.982 0.358 RESID 88 (K): CA 56.300 56.300 55.643 0.657 RESID 88 (K): CB 32.900 32.900 35.307 -2.407 RESID 88 (K): H 8.250 8.250 8.427 -0.177 RESID 89 (Q): N 121.750 121.750 122.363 -0.613 RESID 89 (Q): C 175.000 175.000 174.897 0.103 RESID 89 (Q): CA 55.210 55.210 55.020 0.190 RESID 89 (Q): CB 30.570 30.570 29.779 0.791 RESID 89 (Q): H 8.000 8.000 8.521 -0.521 RESID 90 (L): N 126.660 126.660 128.533 -1.873 RESID 90 (L): C 174.240 174.240 175.422 -1.182 RESID 90 (L): CA 52.720 52.720 53.937 -1.217 RESID 90 (L): CB 42.350 42.350 41.449 0.901 RESID 90 (L): H 8.630 8.630 8.628 0.002 RESID 92 (P): C 173.900 173.900 176.619 -2.719 RESID 92 (P): CA 63.320 63.320 63.507 -0.187 RESID 92 (P): CB 31.920 31.920 32.249 -0.329 RESID 93 (T): N 119.770 119.770 116.961 2.809 RESID 93 (T): C 171.360 171.360 173.906 -2.546 RESID 93 (T): CA 62.610 62.610 61.987 0.623 RESID 93 (T): CB 72.680 72.680 69.451 3.229 RESID 93 (T): H 8.290 8.290 8.421 -0.131 RESID 94 (L): N 128.880 128.880 128.320 0.560 RESID 94 (L): C 175.130 175.130 174.680 0.450 RESID 94 (L): CA 53.520 53.520 54.261 -0.741 RESID 94 (L): CB 46.140 46.140 45.036 1.104 RESID 94 (L): H 8.680 8.680 8.594 0.086 RESID 95 (L): N 123.630 123.630 121.155 2.475 RESID 95 (L): C 175.540 175.540 174.603 0.937 RESID 95 (L): CA 55.190 55.190 53.986 1.204 RESID 95 (L): CB 45.300 45.300 43.976 1.324 RESID 95 (L): H 9.580 9.580 8.999 0.581 RESID 96 (L): N 123.150 123.150 124.087 -0.937 RESID 96 (L): C 174.960 174.960 175.519 -0.559 RESID 96 (L): CA 54.420 54.420 54.571 -0.151 RESID 96 (L): CB 44.560 44.560 44.294 0.267 RESID 96 (L): H 8.770 8.770 8.503 0.267 RESID 97 (Q): N 121.290 121.290 120.672 0.618 RESID 97 (Q): C 174.380 174.380 173.667 0.713 RESID 97 (Q): CA 54.740 54.740 54.649 0.091 RESID 97 (Q): CB 36.600 36.600 33.840 2.760 RESID 97 (Q): H 9.480 9.480 8.603 0.877 RESID 98 (Y): N 122.250 122.250 116.435 5.815 RESID 98 (Y): C 173.460 173.460 173.683 -0.223 RESID 98 (Y): CA 55.160 55.160 55.551 -0.391 RESID 98 (Y): CB 42.420 42.420 40.605 1.815 RESID 98 (Y): H 9.010 9.010 8.065 0.945 RESID 99 (Y): N 126.860 126.860 119.968 6.892 RESID 99 (Y): C 175.380 175.380 173.361 2.019 RESID 99 (Y): CA 54.220 54.220 53.566 0.654 RESID 99 (Y): CB 38.890 38.890 37.310 1.580 RESID 99 (Y): H 8.300 8.300 7.593 0.707 RESID 100 (P): C 178.330 178.330 177.043 1.287 RESID 100 (P): CA 64.750 64.750 64.423 0.327 RESID 100 (P): CB 32.130 32.130 32.155 -0.025 RESID 101 (M): N 114.520 114.520 115.203 -0.683 RESID 101 (M): C 178.240 178.240 176.869 1.371 RESID 101 (M): CA 53.500 53.500 55.757 -2.257 RESID 101 (M): CB 30.160 30.160 33.262 -3.102 RESID 101 (M): H 9.390 9.390 7.543 1.847 RESID 102 (G): N 117.500 117.500 107.279 10.221 RESID 102 (G): C 175.690 175.690 174.189 1.501 RESID 102 (G): CA 46.760 46.760 45.989 0.771 RESID 102 (G): H 8.640 8.640 8.109 0.531 RESID 103 (G): N 111.030 111.030 110.780 0.250 RESID 103 (G): C 174.070 174.070 172.879 1.191 RESID 103 (G): CA 46.140 46.140 45.332 0.808 RESID 103 (G): H 9.390 9.390 7.656 1.734 RESID 104 (T): N 109.290 109.290 111.778 -2.488 RESID 104 (T): C 174.290 174.290 174.701 -0.411 RESID 104 (T): CA 60.900 60.900 59.500 1.400 RESID 104 (T): CB 72.070 72.070 70.120 1.950 RESID 104 (T): H 7.290 7.290 7.480 -0.190 RESID 105 (N): C 175.050 175.050 175.610 -0.560 RESID 105 (N): CA 52.880 52.880 52.971 -0.090 RESID 105 (N): CB 38.260 38.260 38.084 0.176 RESID 106 (S): N 113.000 113.000 116.345 -3.345 RESID 106 (S): C 176.000 176.000 173.807 2.193 RESID 106 (S): CA 58.700 58.700 57.864 0.836 RESID 106 (S): CB 64.540 64.540 64.172 0.368 RESID 106 (S): H 7.450 7.450 7.795 -0.345 RESID 107 (A): N 132.220 132.220 122.920 9.300 RESID 107 (A): C 176.610 176.610 176.209 0.401 RESID 107 (A): CA 54.380 54.380 52.877 1.502 RESID 107 (A): CB 18.690 18.690 19.380 -0.690 RESID 107 (A): H 8.870 8.870 7.954 0.916 RESID 108 (F): N 116.050 116.050 113.563 2.487 RESID 108 (F): C 174.270 174.270 174.343 -0.073 RESID 108 (F): CA 56.140 56.140 55.816 0.325 RESID 108 (F): CB 40.520 40.520 40.526 -0.006 RESID 108 (F): H 7.550 7.550 6.804 0.746 RESID 109 (Q): N 128.260 128.260 120.569 7.691 RESID 109 (Q): C 172.300 172.300 174.115 -1.815 RESID 109 (Q): CA 52.310 52.310 52.955 -0.644 RESID 109 (Q): CB 29.050 29.050 30.273 -1.223 RESID 109 (Q): H 9.060 9.060 8.578 0.482 RESID 110 (P): C 175.020 175.020 175.978 -0.958 RESID 110 (P): CA 61.550 61.550 62.448 -0.898 RESID 110 (P): CB 33.280 33.280 31.807 1.473 RESID 111 (Y): N 115.730 115.730 123.223 -7.493 RESID 111 (Y): C 173.850 173.850 173.605 0.245 RESID 111 (Y): CA 56.470 56.470 58.765 -2.295 RESID 111 (Y): CB 38.650 38.650 41.281 -2.631 RESID 111 (Y): H 8.500 8.500 7.853 0.647 RESID 112 (G): N 103.570 103.570 106.130 -2.560 RESID 112 (G): C 172.020 172.020 172.005 0.015 RESID 112 (G): CA 43.950 43.950 45.110 -1.160 RESID 112 (G): H 8.110 8.110 8.083 0.027 RESID 113 (G): N 108.510 108.510 106.853 1.657 RESID 113 (G): C 171.540 171.540 172.623 -1.083 RESID 113 (G): CA 46.120 46.120 45.368 0.752 RESID 113 (G): H 9.080 9.080 7.971 1.109 RESID 114 (L): N 120.270 120.270 120.047 0.223 RESID 114 (L): C 175.810 175.810 176.026 -0.216 RESID 114 (L): CA 53.920 53.920 53.700 0.220 RESID 114 (L): CB 47.940 47.940 46.853 1.087 RESID 114 (L): H 8.620 8.620 7.845 0.775 RESID 115 (G): N 110.620 110.620 106.794 3.826 RESID 115 (G): C 171.560 171.560 172.555 -0.995 RESID 115 (G): CA 46.940 46.940 43.888 3.052 RESID 115 (G): H 9.000 9.000 8.376 0.624 RESID 116 (V): N 113.600 113.600 118.737 -5.137 RESID 116 (V): C 174.120 174.120 175.238 -1.118 RESID 116 (V): CA 58.970 58.970 61.465 -2.495 RESID 116 (V): CB 36.600 36.600 34.480 2.120 RESID 116 (V): H 8.680 8.680 7.755 0.925 RESID 117 (N): N 120.020 120.020 121.976 -1.956 RESID 117 (N): CA 52.190 52.190 52.409 -0.219 RESID 117 (N): CB 42.450 42.450 39.520 2.930 RESID 117 (N): H 8.840 8.840 8.361 0.479 RESID 119 (T): C 174.350 174.350 172.968 1.382 RESID 119 (T): CA 63.140 63.140 62.838 0.302 RESID 119 (T): CB 70.170 70.170 68.577 1.593 RESID 120 (T): N 114.120 114.120 118.143 -4.023 RESID 120 (T): C 174.220 174.220 172.772 1.448 RESID 120 (T): CA 61.900 61.900 62.288 -0.388 RESID 120 (T): CB 70.140 70.140 69.734 0.406 RESID 120 (T): H 7.570 7.570 7.956 -0.386 RESID 121 (F): N 121.230 121.230 126.697 -5.467 RESID 121 (F): C 174.910 174.910 173.926 0.984 RESID 121 (F): CA 58.720 58.720 58.444 0.276 RESID 121 (F): CB 40.470 40.470 40.062 0.409 RESID 121 (F): H 7.830 7.830 8.156 -0.326 RESID 122 (F): C 175.070 175.070 175.828 -0.758 RESID 122 (F): CA 57.890 57.890 57.098 0.792 RESID 122 (F): CB 39.870 39.870 40.372 -0.502 RESID 123 (D): N 122.170 122.170 124.852 -2.682 RESID 123 (D): C 176.150 176.150 176.104 0.046 RESID 123 (D): CA 54.530 54.530 54.635 -0.105 RESID 123 (D): CB 41.830 41.830 41.617 0.213 RESID 123 (D): H 7.950 7.950 8.783 -0.833 RESID 124 (E): N 122.690 122.690 120.664 2.026 RESID 124 (E): C 176.630 176.630 177.680 -1.050 RESID 124 (E): CA 57.620 57.620 57.776 -0.156 RESID 124 (E): CB 30.450 30.450 30.219 0.231 RESID 124 (E): H 8.340 8.340 8.725 -0.385 RESID 125 (D): N 121.280 121.280 121.229 0.051 RESID 125 (D): C 176.940 176.940 178.060 -1.120 RESID 125 (D): CA 55.180 55.180 55.939 -0.759 RESID 125 (D): CB 41.220 41.220 40.190 1.030 RESID 125 (D): H 8.310 8.310 8.628 -0.318 RESID 126 (L): N 122.830 122.830 118.689 4.141 RESID 126 (L): C 178.020 178.020 177.656 0.364 RESID 126 (L): CA 56.450 56.450 55.864 0.586 RESID 126 (L): CB 42.150 42.150 42.208 -0.058 RESID 126 (L): H 8.010 8.010 7.818 0.192 RESID 127 (A): N 122.660 122.660 119.950 2.710 RESID 127 (A): C 178.600 178.600 177.902 0.698 RESID 127 (A): CA 53.780 53.780 53.606 0.174 RESID 127 (A): CB 19.000 19.000 18.737 0.263 RESID 127 (A): H 8.100 8.100 7.907 0.193 RESID 128 (S): N 113.740 113.740 114.156 -0.416 RESID 128 (S): C 175.010 175.010 173.751 1.259 RESID 128 (S): CA 59.580 59.580 58.574 1.006 RESID 128 (S): CB 63.800 63.800 64.143 -0.343 RESID 128 (S): H 7.920 7.920 7.847 0.073 RESID 129 (N): N 120.300 120.300 118.084 2.216 RESID 129 (N): C 175.590 175.590 175.218 0.372 RESID 129 (N): CA 54.180 54.180 54.655 -0.475 RESID 129 (N): CB 38.900 38.900 38.898 0.002 RESID 129 (N): H 8.120 8.120 8.477 -0.357 RESID 130 (R): N 120.630 120.630 120.649 -0.019 RESID 130 (R): C 176.720 176.720 176.572 0.148 RESID 130 (R): CA 57.240 57.240 55.458 1.782 RESID 130 (R): CB 30.500 30.500 31.524 -1.024 RESID 130 (R): H 8.050 8.050 8.663 -0.613 RESID 131 (K): N 121.150 121.150 119.847 1.303 RESID 131 (K): C 176.750 176.750 175.654 1.096 RESID 131 (K): CA 57.050 57.050 58.096 -1.046 RESID 131 (K): CB 32.870 32.870 33.014 -0.144 RESID 131 (K): H 8.020 8.020 8.518 -0.498 RESID 132 (A): N 124.110 124.110 122.261 1.849 RESID 132 (A): C 177.680 177.680 176.141 1.539 RESID 132 (A): CA 53.070 53.070 51.703 1.367 RESID 132 (A): CB 19.250 19.250 20.085 -0.835 RESID 132 (A): H 8.010 8.010 7.478 0.532 RESID 133 (Q): N 118.830 118.830 118.756 0.074 RESID 133 (Q): C 176.380 176.380 175.316 1.064 RESID 133 (Q): CA 56.400 56.400 55.301 1.099 RESID 133 (Q): CB 29.670 29.670 31.014 -1.344 RESID 133 (Q): H 8.070 8.070 8.596 -0.526 RESID 134 (G): N 109.400 109.400 110.551 -1.151 RESID 134 (G): C 174.060 174.060 174.508 -0.448 RESID 134 (G): CA 45.690 45.690 45.021 0.669 RESID 134 (G): H 8.150 8.150 8.645 -0.495 RESID 135 (F): N 120.480 120.480 123.650 -3.170 RESID 135 (F): C 176.000 176.000 176.572 -0.572 RESID 135 (F): CA 58.370 58.370 57.990 0.380 RESID 135 (F): CB 39.710 39.710 39.468 0.242 RESID 135 (F): H 8.060 8.060 8.727 -0.667 RESID 136 (S): N 116.740 116.740 116.112 0.628 RESID 136 (S): C 174.620 174.620 173.839 0.781 RESID 136 (S): CA 58.870 58.870 58.253 0.617 RESID 136 (S): CB 64.200 64.200 64.125 0.075 RESID 136 (S): H 8.160 8.160 8.138 0.022 RESID 137 (S): N 117.650 117.650 115.678 1.972 RESID 137 (S): C 174.410 174.410 173.910 0.500 RESID 137 (S): CA 58.880 58.880 58.178 0.702 RESID 137 (S): CB 64.140 64.140 63.723 0.417 RESID 137 (S): H 8.140 8.140 8.357 -0.217 RESID 138 (M): N 121.980 121.980 122.983 -1.003 RESID 138 (M): C 175.680 175.680 175.525 0.155 RESID 138 (M): CA 56.180 56.180 55.341 0.839 RESID 138 (M): CB 33.240 33.240 35.122 -1.882 RESID 138 (M): H 8.110 8.110 8.412 -0.302 RESID 139 (K): N 122.110 122.110 123.525 -1.415 RESID 139 (K): C 176.220 176.220 176.057 0.163 RESID 139 (K): CA 56.370 56.370 55.527 0.843 RESID 139 (K): CB 33.220 33.220 33.970 -0.750 RESID 139 (K): H 8.140 8.140 8.312 -0.172 RESID 140 (L): N 123.860 123.860 122.097 1.763 RESID 140 (L): C 177.100 177.100 176.242 0.858 RESID 140 (L): CA 55.710 55.710 55.589 0.121 RESID 140 (L): CB 42.460 42.460 42.589 -0.129 RESID 140 (L): H 8.140 8.140 8.407 -0.267 RESID 141 (Q): N 120.350 120.350 120.016 0.334 RESID 141 (Q): C 175.170 175.170 174.473 0.697 RESID 141 (Q): CA 56.200 56.200 55.963 0.237 RESID 141 (Q): CB 29.950 29.950 29.861 0.089 RESID 141 (Q): H 8.210 8.210 8.737 -0.527 RESID 142 (D): N 120.950 120.950 121.045 -0.095 RESID 142 (D): C 175.840 175.840 175.552 0.288 RESID 142 (D): CA 54.700 54.700 54.876 -0.176 RESID 142 (D): CB 41.760 41.760 40.803 0.957 RESID 142 (D): H 8.120 8.120 8.494 -0.374 RESID 143 (S): N 114.880 114.880 116.192 -1.312 RESID 143 (S): C 173.290 173.290 173.984 -0.694 RESID 143 (S): CA 58.450 58.450 58.368 0.082 RESID 143 (S): CB 64.760 64.760 63.986 0.774 RESID 143 (S): H 7.960 7.960 7.973 -0.013 RESID 144 (W): N 123.110 123.110 125.612 -2.502 RESID 144 (W): C 175.880 175.880 176.509 -0.629 RESID 144 (W): CA 56.420 56.420 57.340 -0.920 RESID 144 (W): CB 31.160 31.160 29.678 1.482 RESID 144 (W): H 8.080 8.080 8.251 -0.171 RESID 145 (G): N 110.410 110.410 112.007 -1.597 RESID 145 (G): C 172.870 172.870 173.626 -0.756 RESID 145 (G): CA 45.130 45.130 44.467 0.663 RESID 145 (G): H 8.660 8.660 8.527 0.133 RESID 148 (G): C 171.800 171.800 172.982 -1.182 RESID 148 (G): CA 44.140 44.140 44.784 -0.644 RESID 149 (E): N 123.070 123.070 123.885 -0.815 RESID 149 (E): C 174.210 174.210 174.547 -0.337 RESID 149 (E): CA 55.120 55.120 55.910 -0.790 RESID 149 (E): CB 37.410 37.410 32.952 4.458 RESID 149 (E): H 8.550 8.550 8.828 -0.278 RESID 150 (L): N 126.130 126.130 126.002 0.128 RESID 150 (L): C 174.410 174.410 175.057 -0.647 RESID 150 (L): CA 54.260 54.260 52.990 1.270 RESID 150 (L): CB 47.510 47.510 46.276 1.234 RESID 150 (L): H 8.550 8.550 7.873 0.677 RESID 151 (G): N 109.500 109.500 108.361 1.139 RESID 151 (G): C 170.610 170.610 171.763 -1.153 RESID 151 (G): CA 45.980 45.980 45.821 0.159 RESID 151 (G): H 8.090 8.090 8.093 -0.003 RESID 152 (F): N 110.960 110.960 117.876 -6.916 RESID 152 (F): C 171.510 171.510 173.827 -2.317 RESID 152 (F): CA 58.170 58.170 57.371 0.799 RESID 152 (F): CB 41.690 41.690 43.020 -1.330 RESID 152 (F): H 8.380 8.380 7.999 0.381 RESID 153 (D): N 118.880 118.880 122.847 -3.967 RESID 153 (D): C 176.520 176.520 175.207 1.313 RESID 153 (D): CA 52.940 52.940 53.470 -0.530 RESID 153 (D): CB 44.540 44.540 43.230 1.310 RESID 153 (D): H 7.970 7.970 8.503 -0.533 RESID 154 (Y): N 123.630 123.630 125.946 -2.316 RESID 154 (Y): C 175.610 175.610 174.665 0.945 RESID 154 (Y): CA 57.310 57.310 57.812 -0.502 RESID 154 (Y): CB 42.040 42.040 40.155 1.885 RESID 154 (Y): H 9.730 9.730 9.303 0.427 RESID 155 (M): N 126.190 126.190 124.105 2.085 RESID 155 (M): C 174.970 174.970 175.094 -0.124 RESID 155 (M): CA 54.720 54.720 54.745 -0.025 RESID 155 (M): CB 28.300 28.300 31.882 -3.582 RESID 155 (M): H 8.600 8.600 8.165 0.435 RESID 156 (L): N 125.290 125.290 124.914 0.376 RESID 156 (L): C 177.680 177.680 177.617 0.063 RESID 156 (L): CA 56.040 56.040 54.809 1.231 RESID 156 (L): CB 43.040 43.040 43.231 -0.191 RESID 156 (L): H 9.190 9.190 8.361 0.829 RESID 157 (N): N 114.690 114.690 116.898 -2.208 RESID 157 (N): C 173.640 173.640 177.072 -3.432 RESID 157 (N): CA 52.650 52.650 56.584 -3.934 RESID 157 (N): CB 37.270 37.270 37.057 0.213 RESID 157 (N): H 8.060 8.060 8.338 -0.278 RESID 158 (E): N 114.530 114.530 121.313 -6.783 RESID 158 (E): C 176.090 176.090 177.280 -1.190 RESID 158 (E): CA 60.010 60.010 58.675 1.335 RESID 158 (E): CB 29.730 29.730 29.671 0.059 RESID 158 (E): H 8.560 8.560 8.496 0.064 RESID 159 (H): N 110.480 110.480 119.566 -9.086 RESID 159 (H): C 173.130 173.130 174.445 -1.315 RESID 159 (H): CA 56.770 56.770 55.226 1.544 RESID 159 (H): CB 32.630 32.630 29.340 3.290 RESID 159 (H): H 8.190 8.190 7.678 0.512 RESID 160 (A): N 122.890 122.890 120.575 2.315 RESID 160 (A): C 176.200 176.200 175.119 1.081 RESID 160 (A): CA 51.730 51.730 53.391 -1.661 RESID 160 (A): CB 21.560 21.560 18.380 3.180 RESID 160 (A): H 8.400 8.400 7.663 0.737 RESID 161 (L): N 116.540 116.540 112.544 3.996 RESID 161 (L): C 174.930 174.930 175.695 -0.765 RESID 161 (L): CA 54.280 54.280 53.441 0.839 RESID 161 (L): CB 45.640 45.640 45.013 0.627 RESID 161 (L): H 8.590 8.590 7.723 0.867 RESID 162 (F): N 121.780 121.780 120.179 1.601 RESID 162 (F): C 171.960 171.960 175.014 -3.054 RESID 162 (F): CA 56.420 56.420 56.405 0.015 RESID 162 (F): CB 43.340 43.340 41.437 1.903 RESID 162 (F): H 9.180 9.180 8.829 0.351 RESID 163 (N): N 127.850 127.850 122.352 5.498 RESID 163 (N): C 171.320 171.320 173.554 -2.234 RESID 163 (N): CA 52.340 52.340 52.833 -0.493 RESID 163 (N): CB 46.410 46.410 41.301 5.109 RESID 163 (N): H 7.700 7.700 8.656 -0.956 RESID 164 (M): N 119.950 119.950 125.125 -5.175 RESID 164 (M): C 172.830 172.830 173.935 -1.105 RESID 164 (M): CA 55.180 55.180 54.651 0.529 RESID 164 (M): CB 37.770 37.770 36.966 0.804 RESID 164 (M): H 7.070 7.070 8.187 -1.117 RESID 165 (A): N 120.600 120.600 127.467 -6.867 RESID 165 (A): C 174.240 174.240 174.669 -0.429 RESID 165 (A): CA 51.630 51.630 51.290 0.340 RESID 165 (A): CB 22.330 22.330 23.064 -0.734 RESID 165 (A): H 8.290 8.290 8.514 -0.224 RESID 166 (V): N 117.900 117.900 118.391 -0.491 RESID 166 (V): C 172.950 172.950 175.056 -2.106 RESID 166 (V): CA 59.710 59.710 62.065 -2.355 RESID 166 (V): CB 35.290 35.290 35.926 -0.636 RESID 166 (V): H 8.720 8.720 8.845 -0.125 RESID 171 (I): C 175.750 175.750 173.800 1.950 RESID 171 (I): CA 61.720 61.720 62.494 -0.774 RESID 171 (I): CB 39.300 39.300 39.382 -0.082 RESID 172 (D): N 124.070 124.070 120.818 3.252 RESID 172 (D): C 176.590 176.590 177.012 -0.422 RESID 172 (D): CA 54.460 54.460 54.950 -0.490 RESID 172 (D): CB 41.410 41.410 41.392 0.018 RESID 172 (D): H 8.460 8.460 8.362 0.098 RESID 173 (T): N 115.570 115.570 115.983 -0.413 RESID 173 (T): C 175.030 175.030 175.622 -0.592 RESID 173 (T): CA 62.680 62.680 63.647 -0.966 RESID 173 (T): CB 69.840 69.840 69.207 0.632 RESID 173 (T): H 8.080 8.080 7.803 0.277 RESID 174 (K): N 122.680 122.680 120.503 2.177 RESID 174 (K): C 176.340 176.340 176.319 0.021 RESID 174 (K): CA 56.820 56.820 56.195 0.625 RESID 174 (K): CB 32.790 32.790 33.448 -0.658 RESID 174 (K): H 8.180 8.180 8.056 0.124 RESID 175 (A): N 124.050 124.050 121.663 2.387 RESID 175 (A): C 177.550 177.550 176.180 1.370 RESID 175 (A): CA 52.840 52.840 52.332 0.508 RESID 175 (A): CB 19.580 19.580 18.447 1.133 RESID 175 (A): H 8.050 8.050 8.021 0.029 RESID 176 (S): N 114.920 114.920 113.327 1.593 RESID 176 (S): C 174.240 174.240 173.463 0.777 RESID 176 (S): CA 58.390 58.390 57.529 0.861 RESID 176 (S): CB 64.370 64.370 64.439 -0.069 RESID 176 (S): H 8.070 8.070 8.206 -0.136 RESID 177 (I): N 121.650 121.650 120.615 1.035 RESID 177 (I): C 174.990 174.990 175.312 -0.322 RESID 177 (I): CA 61.570 61.570 60.999 0.571 RESID 177 (I): CB 39.100 39.100 38.620 0.480 RESID 177 (I): H 7.960 7.960 8.230 -0.270 RESID 178 (N): N 127.040 127.040 124.211 2.829 RESID 178 (N): C 179.160 179.160 175.610 3.550 RESID 178 (N): CA 55.100 55.100 53.470 1.630 RESID 178 (N): CB 41.300 41.300 39.617 1.683 RESID 178 (N): H 7.850 7.850 8.608 -0.758 RESID 180 (P): C 177.520 177.520 176.870 0.650 RESID 180 (P): CA 63.980 63.980 64.025 -0.045 RESID 180 (P): CB 32.190 32.190 32.233 -0.043 RESID 181 (S): N 115.600 115.600 113.559 2.041 RESID 181 (S): C 174.710 174.710 173.709 1.001 RESID 181 (S): CA 58.900 58.900 57.602 1.298 RESID 181 (S): CB 64.070 64.070 62.946 1.124 RESID 181 (S): H 8.260 8.260 8.057 0.203 RESID 182 (A): N 125.880 125.880 123.990 1.890 RESID 182 (A): C 177.560 177.560 176.649 0.911 RESID 182 (A): CA 53.090 53.090 52.516 0.574 RESID 182 (A): CB 19.310 19.310 19.616 -0.306 RESID 182 (A): H 8.130 8.130 7.937 0.193 RESID 183 (L): N 119.980 119.980 121.311 -1.331 RESID 183 (L): C 177.850 177.850 177.023 0.827 RESID 183 (L): CA 55.650 55.650 54.533 1.117 RESID 183 (L): CB 42.530 42.530 43.937 -1.407 RESID 183 (L): H 7.940 7.940 8.442 -0.502 RESID 184 (G): N 109.250 109.250 110.644 -1.394 RESID 184 (G): C 174.250 174.250 173.917 0.333 RESID 184 (G): CA 45.830 45.830 44.207 1.623 RESID 184 (G): H 8.150 8.150 8.046 0.104 RESID 185 (V): N 118.830 118.830 118.660 0.170 RESID 185 (V): C 175.890 175.890 174.881 1.009 RESID 185 (V): CA 62.740 62.740 62.281 0.459 RESID 185 (V): CB 32.770 32.770 32.076 0.694 RESID 185 (V): H 7.760 7.760 8.260 -0.500 RESID 186 (N): N 121.850 121.850 120.161 1.689 RESID 186 (N): C 174.970 174.970 174.286 0.684 RESID 186 (N): CA 53.590 53.590 53.327 0.263 RESID 186 (N): CB 39.160 39.160 39.375 -0.215 RESID 186 (N): H 8.380 8.380 7.918 0.462 RESID 187 (K): N 122.120 122.120 124.521 -2.401 RESID 187 (K): C 176.490 176.490 176.515 -0.025 RESID 187 (K): CA 56.750 56.750 55.800 0.950 RESID 187 (K): CB 33.250 33.250 33.931 -0.681 RESID 187 (K): H 8.140 8.140 8.397 -0.257 RESID 188 (T): N 115.250 115.250 112.663 2.587 RESID 188 (T): C 174.250 174.250 175.523 -1.273 RESID 188 (T): CA 62.360 62.360 62.509 -0.149 RESID 188 (T): CB 70.280 70.280 69.724 0.556 RESID 188 (T): H 8.100 8.100 8.482 -0.382 RESID 189 (K): N 123.780 123.780 123.575 0.205 RESID 189 (K): C 176.090 176.090 175.337 0.753 RESID 189 (K): CA 56.590 56.590 55.851 0.739 RESID 189 (K): CB 33.350 33.350 30.757 2.593 RESID 189 (K): H 8.110 8.110 8.329 -0.219 RESID 190 (V): N 120.920 120.920 116.673 4.247 RESID 190 (V): C 175.590 175.590 175.775 -0.185 RESID 190 (V): CA 62.400 62.400 61.681 0.719 RESID 190 (V): CB 32.990 32.990 33.746 -0.756 RESID 190 (V): H 8.040 8.040 7.404 0.636 RESID 191 (D): N 123.790 123.790 121.911 1.879 RESID 191 (D): C 175.750 175.750 174.692 1.058 RESID 191 (D): CA 54.650 54.650 55.393 -0.743 RESID 191 (D): CB 41.450 41.450 39.997 1.453 RESID 191 (D): H 8.240 8.240 8.777 -0.537 RESID 192 (V): N 118.850 118.850 116.230 2.620 RESID 192 (V): C 175.380 175.380 175.499 -0.119 RESID 192 (V): CA 62.110 62.110 62.818 -0.708 RESID 192 (V): CB 33.290 33.290 32.979 0.311 RESID 192 (V): H 7.860 7.860 7.984 -0.124 RESID 193 (D): N 124.190 124.190 123.609 0.581 RESID 193 (D): C 175.630 175.630 175.537 0.093 RESID 193 (D): CA 54.540 54.540 53.611 0.929 RESID 193 (D): CB 41.410 41.410 39.238 2.172 RESID 193 (D): H 8.310 8.310 8.531 -0.221 RESID 194 (V): N 119.580 119.580 117.862 1.718 RESID 194 (V): C 174.950 174.950 175.222 -0.272 RESID 194 (V): CA 61.770 61.770 61.498 0.272 RESID 194 (V): CB 33.680 33.680 32.840 0.840 RESID 194 (V): H 7.890 7.890 7.331 0.559 RESID 195 (D): N 125.660 125.660 126.884 -1.224 RESID 195 (D): C 174.290 174.290 175.119 -0.829 RESID 195 (D): CA 51.940 51.940 50.925 1.015 RESID 195 (D): CB 40.950 40.950 42.746 -1.796 RESID 195 (D): H 8.410 8.410 8.149 0.261 RESID 198 (V): C 173.940 173.940 174.795 -0.855 RESID 198 (V): CA 61.270 61.270 61.878 -0.608 RESID 198 (V): CB 35.910 35.910 31.929 3.981 RESID 199 (Y): N 123.780 123.780 121.550 2.230 RESID 199 (Y): C 174.150 174.150 173.864 0.286 RESID 199 (Y): CA 56.220 56.220 55.508 0.712 RESID 199 (Y): CB 41.660 41.660 40.853 0.807 RESID 199 (Y): H 8.540 8.540 7.773 0.767 RESID 200 (M): N 123.920 123.920 121.102 2.818 RESID 200 (M): C 173.810 173.810 175.408 -1.598 RESID 200 (M): CA 54.710 54.710 54.248 0.462 RESID 200 (M): CB 37.110 37.110 35.026 2.084 RESID 200 (M): H 9.130 9.130 8.250 0.880 RESID 201 (I): N 123.670 123.670 117.227 6.443 RESID 201 (I): C 174.030 174.030 174.210 -0.180 RESID 201 (I): CA 59.820 59.820 59.493 0.327 RESID 201 (I): CB 41.720 41.720 41.822 -0.102 RESID 201 (I): H 8.030 8.030 8.196 -0.166 RESID 202 (G): N 112.910 112.910 110.784 2.126 RESID 202 (G): C 170.280 170.280 171.913 -1.633 RESID 202 (G): CA 46.800 46.800 45.516 1.284 RESID 202 (G): H 8.580 8.580 7.984 0.596 RESID 203 (F): N 116.240 116.240 115.482 0.758 RESID 203 (F): C 173.940 173.940 173.868 0.072 RESID 203 (F): CA 55.890 55.890 54.042 1.848 RESID 203 (F): CB 45.060 45.060 41.069 3.991 RESID 203 (F): H 8.620 8.620 7.867 0.753 RESID 204 (G): N 105.610 105.610 106.789 -1.179 RESID 204 (G): C 171.190 171.190 171.377 -0.187 RESID 204 (G): CA 46.720 46.720 45.404 1.316 RESID 204 (G): H 8.960 8.960 8.408 0.552 RESID 205 (Y): N 121.160 121.160 116.851 4.309 RESID 205 (Y): C 173.030 173.030 174.241 -1.211 RESID 205 (Y): CA 57.190 57.190 57.086 0.104 RESID 205 (Y): CB 44.400 44.400 42.874 1.526 RESID 205 (Y): H 9.380 9.380 8.929 0.451 RESID 206 (K): N 126.970 126.970 120.285 6.685 RESID 206 (K): C 174.210 174.210 175.881 -1.671 RESID 206 (K): CA 54.770 54.770 56.171 -1.401 RESID 206 (K): CB 34.440 34.440 33.934 0.506 RESID 206 (K): H 8.380 8.380 8.836 -0.456 RESID 207 (F): N 126.330 126.330 124.216 2.114 RESID 207 (F): C 175.020 175.020 174.494 0.526 RESID 207 (F): CA 58.170 58.170 57.488 0.682 RESID 207 (F): CB 40.920 40.920 40.057 0.863 RESID 207 (F): H 9.290 9.290 8.248 1.042 RESID 208 (L): N 122.740 122.740 126.024 -3.284 RESID 208 (L): C 176.510 176.510 176.027 0.483 RESID 208 (L): CA 54.910 54.910 54.497 0.413 RESID 208 (L): CB 43.830 43.830 44.488 -0.658 RESID 208 (L): H 8.310 8.310 8.452 -0.142 N HA C CA CB H RESID 3 (K): 0.270 ----- -1.604 -0.524 -0.290 0.040 RESID 4 (A): -3.839 ----- 0.076 0.908 -0.402 0.133 RESID 5 (G): 0.608 ----- -0.167 0.157 ----- 0.239 RESID 6 (D): 1.025 ----- -0.139 1.064 -0.128 0.098 RESID 7 (F): 0.615 ----- -0.561 -1.195 -0.344 -0.419 RESID 8 (I): 5.879 ----- -0.352 0.715 0.119 0.889 RESID 9 (I): 4.445 ----- -0.444 0.557 2.655 -0.365 RESID 10 (R): -0.489 ----- 0.544 -0.899 -3.315 0.308 RESID 11 (G): -0.800 ----- 0.471 -0.817 ----- 1.020 RESID 12 (G): -0.224 ----- -0.546 2.284 ----- 1.040 RESID 13 (F): 0.824 ----- 0.781 -0.135 -2.738 -0.269 RESID 14 (A): 3.841 ----- -0.166 -0.346 -0.392 1.330 RESID 15 (T): -1.072 ----- ----- -0.706 2.299 1.332 RESID 18 (P): ----- ----- 0.769 0.223 1.755 ----- RESID 19 (D): -2.239 ----- 0.061 0.684 -0.565 0.116 RESID 20 (D): 2.377 ----- 0.400 -0.445 0.021 -0.012 RESID 21 (S): 3.053 ----- 1.708 1.484 0.612 0.115 RESID 22 (S): -1.697 ----- 1.819 0.999 0.489 0.011 RESID 23 (S): 1.955 ----- 1.883 0.417 0.695 -0.044 RESID 24 (D): 0.828 ----- 1.807 0.256 -0.936 -0.144 RESID 25 (I): -0.395 ----- 1.398 0.626 0.358 -0.452 RESID 26 (K): 3.552 ----- 1.188 1.047 -3.136 0.350 RESID 27 (L): -0.505 ----- 1.010 -0.362 0.920 -0.418 RESID 28 (D): -2.358 ----- 0.520 0.592 -0.793 -0.240 RESID 29 (G): 0.714 ----- 0.794 0.738 ----- 0.024 RESID 30 (A): -0.220 ----- 1.599 0.992 -0.142 0.211 RESID 31 (K): -2.551 ----- 0.849 0.567 1.318 -0.295 RESID 32 (Q): 0.319 ----- 1.239 0.405 -0.020 -0.170 RESID 33 (R): -0.447 ----- 1.462 0.750 -0.292 -0.297 RESID 34 (G): -0.917 ----- 1.107 0.492 ----- 0.063 RESID 35 (T): -1.379 ----- 0.683 -0.459 1.626 0.016 RESID 36 (K): 2.105 ----- 0.659 -0.276 1.363 -0.219 RESID 37 (A): 0.345 ----- -0.084 -0.456 -0.020 -0.054 RESID 38 (T): 0.947 ----- 0.021 -0.647 0.937 0.243 RESID 39 (V): 1.120 ----- 0.210 1.053 0.787 -0.325 RESID 40 (D): 1.514 ----- 0.027 0.654 1.280 -0.022 RESID 41 (S): -2.368 ----- -0.348 -0.437 0.290 -0.015 RESID 42 (D): -0.215 ----- 0.373 0.997 0.862 0.140 RESID 43 (T): 0.475 ----- -1.143 1.615 0.607 0.209 RESID 44 (Q): 0.981 ----- -1.354 0.339 2.374 0.719 RESID 45 (L): -2.040 ----- -0.714 -1.101 -0.619 0.683 RESID 46 (G): 1.420 ----- -2.066 0.207 ----- 0.772 RESID 47 (L): -4.561 ----- -0.248 -0.361 2.904 0.021 RESID 48 (T): -7.455 ----- -0.689 -1.755 0.699 -0.014 RESID 49 (F): -6.083 ----- -0.897 -1.120 1.419 -0.488 RESID 50 (T): 0.710 ----- 0.024 0.337 3.754 0.684 RESID 51 (Y): -2.293 ----- 0.245 -0.489 1.661 -0.237 RESID 52 (M): 1.709 ----- -0.452 -3.848 -4.027 -0.318 RESID 53 (F): -2.811 ----- -0.077 0.086 -1.777 -0.680 RESID 54 (A): -2.923 ----- -0.869 -2.189 4.188 0.156 RESID 55 (D): -2.932 ----- -1.123 3.782 -0.344 0.101 RESID 56 (K): -11.464 ----- -0.783 -1.423 -0.446 0.048 RESID 57 (W): -5.175 ----- -1.525 -1.406 2.204 -1.441 RESID 58 (G): -2.004 ----- 0.558 -0.780 ----- 0.563 RESID 59 (V): -5.793 ----- -0.741 -0.067 -0.070 1.015 RESID 60 (E): 2.054 ----- 0.041 -1.322 0.350 0.766 RESID 61 (L): 3.371 ----- 0.122 -0.584 0.444 0.302 RESID 62 (V): 0.081 ----- -0.930 0.978 0.652 0.773 RESID 63 (A): 1.639 ----- -1.188 -0.990 0.987 0.182 RESID 64 (A): -5.206 ----- -1.035 1.585 0.836 -0.060 RESID 65 (T): 1.920 ----- -2.570 -1.192 3.251 0.353 RESID 66 (P): ----- ----- 0.660 1.278 0.188 ----- RESID 67 (F): -0.273 ----- 0.676 1.514 -0.392 0.235 RESID 68 (N): -7.817 ----- 1.058 0.396 0.392 -0.173 RESID 69 (H): -3.966 ----- 0.502 1.042 -1.554 -0.181 RESID 70 (Q): 1.347 ----- 1.459 1.192 -0.054 -0.154 RESID 71 (V): -2.919 ----- 1.294 0.986 -1.166 -0.351 RESID 72 (D): -2.279 ----- 0.311 0.522 -0.790 -0.153 RESID 73 (V): 1.740 ----- 0.414 1.210 -0.230 -0.420 RESID 74 (K): 4.079 ----- 0.548 0.599 0.253 0.361 RESID 75 (G): -1.920 ----- 0.695 1.170 ----- -0.122 RESID 76 (L): -1.167 ----- 1.136 0.434 -0.605 0.150 RESID 77 (G): -0.229 ----- -0.200 0.735 ----- 0.169 RESID 78 (P): ----- ----- 1.075 0.710 -0.204 ----- RESID 79 (G): 1.519 ----- 0.215 1.273 ----- -0.070 RESID 80 (L): 0.825 ----- -0.212 -1.076 0.643 -0.836 RESID 81 (D): 3.103 ----- 1.154 1.648 -0.492 0.075 RESID 82 (G): 2.991 ----- 1.091 1.586 ----- 0.138 RESID 83 (K): 0.804 ----- 1.527 -0.442 -0.236 -0.303 RESID 84 (L): -1.344 ----- 0.127 -0.072 -0.509 -0.467 RESID 85 (A): 0.200 ----- 0.532 1.228 0.144 0.237 RESID 86 (D): -1.897 ----- 0.220 0.928 -0.899 -0.395 RESID 87 (I): 2.401 ----- 0.543 0.880 -1.145 -0.240 RESID 88 (K): 5.497 ----- 0.358 0.657 -2.407 -0.177 RESID 89 (Q): -0.613 ----- 0.103 0.190 0.791 -0.521 RESID 90 (L): -1.873 ----- -1.182 -1.217 0.901 0.002 RESID 92 (P): ----- ----- -2.719 -0.187 -0.329 ----- RESID 93 (T): 2.809 ----- -2.546 0.623 3.229 -0.131 RESID 94 (L): 0.560 ----- 0.450 -0.741 1.104 0.086 RESID 95 (L): 2.475 ----- 0.937 1.204 1.324 0.581 RESID 96 (L): -0.937 ----- -0.559 -0.151 0.267 0.267 RESID 97 (Q): 0.618 ----- 0.713 0.091 2.760 0.877 RESID 98 (Y): 5.815 ----- -0.223 -0.391 1.815 0.945 RESID 99 (Y): 6.892 ----- 2.019 0.654 1.580 0.707 RESID 100 (P): ----- ----- 1.287 0.327 -0.025 ----- RESID 101 (M): -0.683 ----- 1.371 -2.257 -3.102 1.847 RESID 102 (G): 10.221 ----- 1.501 0.771 ----- 0.531 RESID 103 (G): 0.250 ----- 1.191 0.808 ----- 1.734 RESID 104 (T): -2.488 ----- -0.411 1.400 1.950 -0.190 RESID 105 (N): ----- ----- -0.560 -0.090 0.176 ----- RESID 106 (S): -3.345 ----- 2.193 0.836 0.368 -0.345 RESID 107 (A): 9.300 ----- 0.401 1.502 -0.690 0.916 RESID 108 (F): 2.487 ----- -0.073 0.325 -0.006 0.746 RESID 109 (Q): 7.691 ----- -1.815 -0.644 -1.223 0.482 RESID 110 (P): ----- ----- -0.958 -0.898 1.473 ----- RESID 111 (Y): -7.493 ----- 0.245 -2.295 -2.631 0.647 RESID 112 (G): -2.560 ----- 0.015 -1.160 ----- 0.027 RESID 113 (G): 1.657 ----- -1.083 0.752 ----- 1.109 RESID 114 (L): 0.223 ----- -0.216 0.220 1.087 0.775 RESID 115 (G): 3.826 ----- -0.995 3.052 ----- 0.624 RESID 116 (V): -5.137 ----- -1.118 -2.495 2.120 0.925 RESID 117 (N): -1.956 ----- ----- -0.219 2.930 0.479 RESID 119 (T): ----- ----- 1.382 0.302 1.593 ----- RESID 120 (T): -4.023 ----- 1.448 -0.388 0.406 -0.386 RESID 121 (F): -5.467 ----- 0.984 0.276 0.409 -0.326 RESID 122 (F): ----- ----- -0.758 0.792 -0.502 ----- RESID 123 (D): -2.682 ----- 0.046 -0.105 0.213 -0.833 RESID 124 (E): 2.026 ----- -1.050 -0.156 0.231 -0.385 RESID 125 (D): 0.051 ----- -1.120 -0.759 1.030 -0.318 RESID 126 (L): 4.141 ----- 0.364 0.586 -0.058 0.192 RESID 127 (A): 2.710 ----- 0.698 0.174 0.263 0.193 RESID 128 (S): -0.416 ----- 1.259 1.006 -0.343 0.073 RESID 129 (N): 2.216 ----- 0.372 -0.475 0.002 -0.357 RESID 130 (R): -0.019 ----- 0.148 1.782 -1.024 -0.613 RESID 131 (K): 1.303 ----- 1.096 -1.046 -0.144 -0.498 RESID 132 (A): 1.849 ----- 1.539 1.367 -0.835 0.532 RESID 133 (Q): 0.074 ----- 1.064 1.099 -1.344 -0.526 RESID 134 (G): -1.151 ----- -0.448 0.669 ----- -0.495 RESID 135 (F): -3.170 ----- -0.572 0.380 0.242 -0.667 RESID 136 (S): 0.628 ----- 0.781 0.617 0.075 0.022 RESID 137 (S): 1.972 ----- 0.500 0.702 0.417 -0.217 RESID 138 (M): -1.003 ----- 0.155 0.839 -1.882 -0.302 RESID 139 (K): -1.415 ----- 0.163 0.843 -0.750 -0.172 RESID 140 (L): 1.763 ----- 0.858 0.121 -0.129 -0.267 RESID 141 (Q): 0.334 ----- 0.697 0.237 0.089 -0.527 RESID 142 (D): -0.095 ----- 0.288 -0.176 0.957 -0.374 RESID 143 (S): -1.312 ----- -0.694 0.082 0.774 -0.013 RESID 144 (W): -2.502 ----- -0.629 -0.920 1.482 -0.171 RESID 145 (G): -1.597 ----- -0.756 0.663 ----- 0.133 RESID 148 (G): ----- ----- -1.182 -0.644 ----- ----- RESID 149 (E): -0.815 ----- -0.337 -0.790 4.458 -0.278 RESID 150 (L): 0.128 ----- -0.647 1.270 1.234 0.677 RESID 151 (G): 1.139 ----- -1.153 0.159 ----- -0.003 RESID 152 (F): -6.916 ----- -2.317 0.799 -1.330 0.381 RESID 153 (D): -3.967 ----- 1.313 -0.530 1.310 -0.533 RESID 154 (Y): -2.316 ----- 0.945 -0.502 1.885 0.427 RESID 155 (M): 2.085 ----- -0.124 -0.025 -3.582 0.435 RESID 156 (L): 0.376 ----- 0.063 1.231 -0.191 0.829 RESID 157 (N): -2.208 ----- -3.432 -3.934 0.213 -0.278 RESID 158 (E): -6.783 ----- -1.190 1.335 0.059 0.064 RESID 159 (H): -9.086 ----- -1.315 1.544 3.290 0.512 RESID 160 (A): 2.315 ----- 1.081 -1.661 3.180 0.737 RESID 161 (L): 3.996 ----- -0.765 0.839 0.627 0.867 RESID 162 (F): 1.601 ----- -3.054 0.015 1.903 0.351 RESID 163 (N): 5.498 ----- -2.234 -0.493 5.109 -0.956 RESID 164 (M): -5.175 ----- -1.105 0.529 0.804 -1.117 RESID 165 (A): -6.867 ----- -0.429 0.340 -0.734 -0.224 RESID 166 (V): -0.491 ----- -2.106 -2.355 -0.636 -0.125 RESID 171 (I): ----- ----- 1.950 -0.774 -0.082 ----- RESID 172 (D): 3.252 ----- -0.422 -0.490 0.018 0.098 RESID 173 (T): -0.413 ----- -0.592 -0.966 0.632 0.277 RESID 174 (K): 2.177 ----- 0.021 0.625 -0.658 0.124 RESID 175 (A): 2.387 ----- 1.370 0.508 1.133 0.029 RESID 176 (S): 1.593 ----- 0.777 0.861 -0.069 -0.136 RESID 177 (I): 1.035 ----- -0.322 0.571 0.480 -0.270 RESID 178 (N): 2.829 ----- 3.550 1.630 1.683 -0.758 RESID 180 (P): ----- ----- 0.650 -0.045 -0.043 ----- RESID 181 (S): 2.041 ----- 1.001 1.298 1.124 0.203 RESID 182 (A): 1.890 ----- 0.911 0.574 -0.306 0.193 RESID 183 (L): -1.331 ----- 0.827 1.117 -1.407 -0.502 RESID 184 (G): -1.394 ----- 0.333 1.623 ----- 0.104 RESID 185 (V): 0.170 ----- 1.009 0.459 0.694 -0.500 RESID 186 (N): 1.689 ----- 0.684 0.263 -0.215 0.462 RESID 187 (K): -2.401 ----- -0.025 0.950 -0.681 -0.257 RESID 188 (T): 2.587 ----- -1.273 -0.149 0.556 -0.382 RESID 189 (K): 0.205 ----- 0.753 0.739 2.593 -0.219 RESID 190 (V): 4.247 ----- -0.185 0.719 -0.756 0.636 RESID 191 (D): 1.879 ----- 1.058 -0.743 1.453 -0.537 RESID 192 (V): 2.620 ----- -0.119 -0.708 0.311 -0.124 RESID 193 (D): 0.581 ----- 0.093 0.929 2.172 -0.221 RESID 194 (V): 1.718 ----- -0.272 0.272 0.840 0.559 RESID 195 (D): -1.224 ----- -0.829 1.015 -1.796 0.261 RESID 198 (V): ----- ----- -0.855 -0.608 3.981 ----- RESID 199 (Y): 2.230 ----- 0.286 0.712 0.807 0.767 RESID 200 (M): 2.818 ----- -1.598 0.462 2.084 0.880 RESID 201 (I): 6.443 ----- -0.180 0.327 -0.102 -0.166 RESID 202 (G): 2.126 ----- -1.633 1.284 ----- 0.596 RESID 203 (F): 0.758 ----- 0.072 1.848 3.991 0.753 RESID 204 (G): -1.179 ----- -0.187 1.316 ----- 0.552 RESID 205 (Y): 4.309 ----- -1.211 0.104 1.526 0.451 RESID 206 (K): 6.685 ----- -1.671 -1.401 0.506 -0.456 RESID 207 (F): 2.114 ----- 0.526 0.682 0.863 1.042 RESID 208 (L): -3.284 ----- 0.483 0.413 -0.658 -0.142 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 180 Average Difference: -0.070 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 192 Average Difference: -0.051 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 193 Average Difference: -0.211 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 170 Average Difference: -0.413 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 180 Average Difference: -0.096 +/- 0.520 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 175.447 -0.137 RESID 3 (K): N 122.080 122.080 122.742 -0.662 RESID 3 (K): C 173.490 173.490 174.767 -1.277 RESID 3 (K): CA 55.050 55.050 55.278 -0.228 RESID 3 (K): CB 35.380 35.380 36.390 -1.010 RESID 3 (K): H 8.620 8.620 8.371 0.249 RESID 4 (A): N 120.860 120.860 123.201 -2.341 RESID 4 (A): C 178.190 178.190 178.532 -0.342 RESID 4 (A): CA 53.480 53.480 53.285 0.195 RESID 4 (A): CB 18.140 18.140 18.329 -0.189 RESID 4 (A): H 8.580 8.580 8.357 0.223 RESID 5 (G): N 112.890 112.890 112.437 0.453 RESID 5 (G): C 173.830 173.830 173.577 0.253 RESID 5 (G): CA 44.880 44.880 44.611 0.270 RESID 5 (G): H 9.210 9.210 8.641 0.569 RESID 6 (D): N 121.590 121.590 120.883 0.707 RESID 6 (D): C 174.380 174.380 174.877 -0.497 RESID 6 (D): CA 55.790 55.790 54.388 1.402 RESID 6 (D): CB 41.760 41.760 41.615 0.145 RESID 6 (D): H 7.620 7.620 7.438 0.182 RESID 7 (F): N 120.860 120.860 120.758 0.102 RESID 7 (F): C 174.050 174.050 174.739 -0.689 RESID 7 (F): CA 56.110 56.110 58.579 -2.469 RESID 7 (F): CB 42.550 42.550 41.164 1.386 RESID 7 (F): H 8.250 8.250 8.549 -0.299 RESID 8 (I): N 127.950 127.950 121.528 6.422 RESID 8 (I): C 174.000 174.000 174.098 -0.098 RESID 8 (I): CA 61.160 61.160 60.519 0.641 RESID 8 (I): CB 42.660 42.660 41.939 0.721 RESID 8 (I): H 9.230 9.230 7.997 1.233 RESID 9 (I): N 125.380 125.380 120.721 4.659 RESID 9 (I): C 173.630 173.630 173.966 -0.336 RESID 9 (I): CA 59.600 59.600 59.887 -0.287 RESID 9 (I): CB 41.180 41.180 41.316 -0.136 RESID 9 (I): H 8.580 8.580 8.269 0.311 RESID 10 (R): N 124.950 124.950 122.238 2.712 RESID 10 (R): C 175.030 175.030 174.407 0.623 RESID 10 (R): CA 53.920 53.920 54.864 -0.945 RESID 10 (R): CB 31.880 31.880 34.900 -3.020 RESID 10 (R): H 9.230 9.230 8.353 0.877 RESID 11 (G): N 105.650 105.650 106.464 -0.814 RESID 11 (G): C 172.090 172.090 172.309 -0.219 RESID 11 (G): CA 44.460 44.460 44.405 0.055 RESID 11 (G): H 8.780 8.780 7.881 0.899 RESID 12 (G): N 107.800 107.800 107.405 0.395 RESID 12 (G): C 171.460 171.460 171.523 -0.063 RESID 12 (G): CA 46.630 46.630 43.827 2.803 RESID 12 (G): H 8.510 8.510 7.817 0.693 RESID 13 (F): N 119.900 119.900 118.108 1.792 RESID 13 (F): C 174.190 174.190 173.658 0.532 RESID 13 (F): CA 56.340 56.340 55.945 0.395 RESID 13 (F): CB 41.090 41.090 43.730 -2.640 RESID 13 (F): H 8.610 8.610 8.839 -0.229 RESID 14 (A): N 128.030 128.030 124.302 3.728 RESID 14 (A): C 176.560 176.560 176.558 0.002 RESID 14 (A): CA 49.940 49.940 50.401 -0.461 RESID 14 (A): CB 20.360 20.360 20.650 -0.290 RESID 14 (A): H 9.220 9.220 7.658 1.562 RESID 15 (T): N 118.620 118.620 114.639 3.981 RESID 15 (T): CA 61.440 61.440 61.019 0.421 RESID 15 (T): CB 71.370 71.370 71.944 -0.574 RESID 15 (T): H 9.220 9.220 8.162 1.058 RESID 18 (P): C 176.690 176.690 175.504 1.186 RESID 18 (P): CA 63.610 63.610 63.521 0.089 RESID 18 (P): CB 32.440 32.440 32.255 0.185 RESID 19 (D): N 120.320 120.320 122.548 -2.228 RESID 19 (D): C 175.950 175.950 175.934 0.016 RESID 19 (D): CA 54.710 54.710 55.638 -0.928 RESID 19 (D): CB 41.450 41.450 41.874 -0.424 RESID 19 (D): H 8.330 8.330 8.729 -0.399 RESID 20 (D): N 121.990 121.990 120.499 1.491 RESID 20 (D): C 176.760 176.760 176.059 0.701 RESID 20 (D): CA 54.470 54.470 54.128 0.342 RESID 20 (D): CB 41.310 41.310 42.230 -0.920 RESID 20 (D): H 8.240 8.240 8.587 -0.347 RESID 21 (S): N 117.050 117.050 115.123 1.927 RESID 21 (S): C 175.170 175.170 173.327 1.843 RESID 21 (S): CA 59.490 59.490 58.935 0.555 RESID 21 (S): CB 64.080 64.080 62.896 1.184 RESID 21 (S): H 8.360 8.360 8.488 -0.128 RESID 22 (S): N 117.820 117.820 119.700 -1.880 RESID 22 (S): C 174.940 174.940 175.172 -0.232 RESID 22 (S): CA 59.160 59.160 58.341 0.819 RESID 22 (S): CB 64.110 64.110 64.043 0.066 RESID 22 (S): H 8.310 8.310 8.180 0.130 RESID 23 (S): N 117.660 117.660 117.342 0.318 RESID 23 (S): C 174.340 174.340 172.762 1.578 RESID 23 (S): CA 59.050 59.050 59.211 -0.161 RESID 23 (S): CB 64.210 64.210 63.489 0.721 RESID 23 (S): H 8.120 8.120 8.716 -0.596 RESID 24 (D): N 122.590 122.590 122.307 0.283 RESID 24 (D): C 176.250 176.250 175.427 0.823 RESID 24 (D): CA 54.910 54.910 53.522 1.388 RESID 24 (D): CB 41.270 41.270 42.871 -1.601 RESID 24 (D): H 8.230 8.230 8.053 0.177 RESID 25 (I): N 120.650 120.650 122.361 -1.711 RESID 25 (I): C 176.190 176.190 175.831 0.359 RESID 25 (I): CA 61.880 61.880 61.556 0.324 RESID 25 (I): CB 38.730 38.730 38.533 0.196 RESID 25 (I): H 7.860 7.860 8.424 -0.564 RESID 26 (K): N 124.420 124.420 123.164 1.256 RESID 26 (K): C 176.640 176.640 175.982 0.658 RESID 26 (K): CA 56.520 56.520 56.526 -0.006 RESID 26 (K): CB 32.890 32.890 33.096 -0.206 RESID 26 (K): H 8.140 8.140 8.280 -0.140 RESID 27 (L): N 123.120 123.120 122.422 0.698 RESID 27 (L): C 177.110 177.110 175.295 1.815 RESID 27 (L): CA 55.590 55.590 54.368 1.222 RESID 27 (L): CB 42.500 42.500 41.763 0.737 RESID 27 (L): H 8.080 8.080 8.370 -0.290 RESID 28 (D): N 120.850 120.850 125.972 -5.122 RESID 28 (D): C 176.960 176.960 175.564 1.396 RESID 28 (D): CA 54.800 54.800 54.330 0.470 RESID 28 (D): CB 41.380 41.380 41.003 0.377 RESID 28 (D): H 8.180 8.180 8.093 0.087 RESID 29 (G): N 109.800 109.800 110.514 -0.714 RESID 29 (G): C 174.370 174.370 172.831 1.539 RESID 29 (G): CA 46.150 46.150 44.358 1.792 RESID 29 (G): H 8.230 8.230 7.836 0.394 RESID 30 (A): N 123.880 123.880 125.004 -1.124 RESID 30 (A): C 178.040 178.040 176.118 1.922 RESID 30 (A): CA 53.140 53.140 51.950 1.190 RESID 30 (A): CB 19.350 19.350 20.764 -1.414 RESID 30 (A): H 8.040 8.040 8.131 -0.091 RESID 31 (K): N 119.800 119.800 122.025 -2.225 RESID 31 (K): C 176.770 176.770 175.040 1.730 RESID 31 (K): CA 56.870 56.870 56.225 0.645 RESID 31 (K): CB 32.980 32.980 34.145 -1.165 RESID 31 (K): H 8.060 8.060 8.294 -0.234 RESID 32 (Q): N 120.930 120.930 120.907 0.023 RESID 32 (Q): C 176.000 176.000 175.828 0.172 RESID 32 (Q): CA 56.280 56.280 55.139 1.141 RESID 32 (Q): CB 29.580 29.580 30.135 -0.555 RESID 32 (Q): H 8.170 8.170 8.388 -0.218 RESID 33 (R): N 122.370 122.370 121.163 1.207 RESID 33 (R): C 176.820 176.820 176.641 0.179 RESID 33 (R): CA 56.680 56.680 55.585 1.095 RESID 33 (R): CB 31.040 31.040 31.201 -0.161 RESID 33 (R): H 8.270 8.270 8.459 -0.189 RESID 34 (G): N 110.210 110.210 110.601 -0.391 RESID 34 (G): C 174.280 174.280 174.838 -0.558 RESID 34 (G): CA 45.770 45.770 45.733 0.037 RESID 34 (G): H 8.360 8.360 8.794 -0.434 RESID 35 (T): N 114.100 114.100 112.240 1.860 RESID 35 (T): C 174.550 174.550 173.992 0.558 RESID 35 (T): CA 62.140 62.140 61.947 0.193 RESID 35 (T): CB 70.330 70.330 69.787 0.543 RESID 35 (T): H 7.970 7.970 7.771 0.199 RESID 36 (K): N 123.850 123.850 122.556 1.294 RESID 36 (K): C 176.040 176.040 175.920 0.120 RESID 36 (K): CA 56.600 56.600 55.689 0.911 RESID 36 (K): CB 33.280 33.280 33.469 -0.189 RESID 36 (K): H 8.230 8.230 7.993 0.237 RESID 37 (A): N 125.650 125.650 126.927 -1.277 RESID 37 (A): C 177.570 177.570 177.087 0.483 RESID 37 (A): CA 52.860 52.860 52.557 0.303 RESID 37 (A): CB 19.610 19.610 19.408 0.202 RESID 37 (A): H 8.290 8.290 8.589 -0.299 RESID 38 (T): N 113.350 113.350 112.054 1.296 RESID 38 (T): C 174.540 174.540 174.563 -0.023 RESID 38 (T): CA 62.010 62.010 61.914 0.096 RESID 38 (T): CB 70.350 70.350 68.821 1.529 RESID 38 (T): H 7.970 7.970 7.827 0.143 RESID 39 (V): N 120.790 120.790 120.129 0.661 RESID 39 (V): C 175.620 175.620 175.613 0.007 RESID 39 (V): CA 62.470 62.470 61.968 0.502 RESID 39 (V): CB 32.940 32.940 32.532 0.408 RESID 39 (V): H 8.020 8.020 7.882 0.138 RESID 40 (D): N 123.690 123.690 121.759 1.931 RESID 40 (D): C 176.190 176.190 176.136 0.054 RESID 40 (D): CA 54.780 54.780 54.642 0.138 RESID 40 (D): CB 41.590 41.590 40.956 0.634 RESID 40 (D): H 8.310 8.310 8.448 -0.138 RESID 41 (S): N 115.470 115.470 116.568 -1.098 RESID 41 (S): C 174.170 174.170 174.788 -0.618 RESID 41 (S): CA 59.000 59.000 60.023 -1.023 RESID 41 (S): CB 64.420 64.420 63.889 0.531 RESID 41 (S): H 8.130 8.130 8.418 -0.288 RESID 42 (D): N 122.430 122.430 118.508 3.922 RESID 42 (D): C 175.740 175.740 174.820 0.920 RESID 42 (D): CA 54.780 54.780 53.237 1.543 RESID 42 (D): CB 41.620 41.620 42.598 -0.978 RESID 42 (D): H 8.410 8.410 7.875 0.535 RESID 43 (T): N 117.580 117.580 112.290 5.290 RESID 43 (T): C 173.630 173.630 174.154 -0.524 RESID 43 (T): CA 63.120 63.120 61.515 1.605 RESID 43 (T): CB 70.650 70.650 70.757 -0.107 RESID 43 (T): H 8.010 8.010 8.269 -0.259 RESID 44 (Q): N 125.420 125.420 125.216 0.204 RESID 44 (Q): C 174.080 174.080 175.488 -1.408 RESID 44 (Q): CA 55.110 55.110 55.155 -0.045 RESID 44 (Q): CB 31.570 31.570 28.801 2.769 RESID 44 (Q): H 9.260 9.260 8.478 0.782 RESID 45 (L): N 124.190 124.190 126.436 -2.246 RESID 45 (L): C 175.970 175.970 177.021 -1.051 RESID 45 (L): CA 54.690 54.690 55.312 -0.622 RESID 45 (L): CB 42.270 42.270 42.087 0.183 RESID 45 (L): H 8.550 8.550 8.350 0.200 RESID 46 (G): N 113.310 113.310 112.124 1.186 RESID 46 (G): C 171.180 171.180 173.138 -1.958 RESID 46 (G): CA 44.400 44.400 44.342 0.058 RESID 46 (G): H 8.810 8.810 8.568 0.242 RESID 47 (L): N 123.890 123.890 128.372 -4.482 RESID 47 (L): C 175.400 175.400 175.128 0.272 RESID 47 (L): CA 53.750 53.750 54.148 -0.398 RESID 47 (L): CB 46.800 46.800 46.148 0.652 RESID 47 (L): H 8.590 8.590 9.217 -0.627 RESID 48 (T): N 111.210 111.210 115.179 -3.969 RESID 48 (T): C 172.520 172.520 173.340 -0.820 RESID 48 (T): CA 58.950 58.950 59.921 -0.971 RESID 48 (T): CB 72.360 72.360 71.597 0.763 RESID 48 (T): H 8.620 8.620 9.155 -0.535 RESID 49 (F): N 118.810 118.810 125.716 -6.906 RESID 49 (F): C 174.700 174.700 175.645 -0.945 RESID 49 (F): CA 55.080 55.080 56.809 -1.729 RESID 49 (F): CB 42.360 42.360 41.190 1.170 RESID 49 (F): H 8.410 8.410 8.303 0.107 RESID 50 (T): N 121.230 121.230 123.925 -2.695 RESID 50 (T): C 173.250 173.250 172.671 0.579 RESID 50 (T): CA 62.740 62.740 62.264 0.476 RESID 50 (T): CB 73.740 73.740 70.101 3.639 RESID 50 (T): H 9.330 9.330 8.246 1.084 RESID 51 (Y): N 126.010 126.010 127.308 -1.298 RESID 51 (Y): C 174.850 174.850 174.798 0.052 RESID 51 (Y): CA 56.240 56.240 56.681 -0.441 RESID 51 (Y): CB 41.630 41.630 41.003 0.627 RESID 51 (Y): H 9.150 9.150 9.170 -0.020 RESID 52 (M): N 127.390 127.390 127.131 0.259 RESID 52 (M): C 174.490 174.490 174.377 0.113 RESID 52 (M): CA 52.450 52.450 56.716 -4.266 RESID 52 (M): CB 28.590 28.590 33.275 -4.685 RESID 52 (M): H 7.950 7.950 8.122 -0.172 RESID 53 (F): N 123.830 123.830 126.600 -2.770 RESID 53 (F): C 173.720 173.720 173.616 0.104 RESID 53 (F): CA 57.110 57.110 56.842 0.268 RESID 53 (F): CB 39.420 39.420 41.220 -1.800 RESID 53 (F): H 7.720 7.720 8.385 -0.665 RESID 54 (A): N 125.650 125.650 127.952 -2.302 RESID 54 (A): C 175.020 175.020 175.581 -0.561 RESID 54 (A): CA 50.740 50.740 52.922 -2.182 RESID 54 (A): CB 22.700 22.700 18.466 4.234 RESID 54 (A): H 8.360 8.360 8.118 0.242 RESID 55 (D): N 118.790 118.790 117.613 1.177 RESID 55 (D): C 174.780 174.780 175.748 -0.968 RESID 55 (D): CA 58.590 58.590 54.804 3.786 RESID 55 (D): CB 40.430 40.430 40.460 -0.030 RESID 55 (D): H 8.590 8.590 8.462 0.128 RESID 56 (K): N 106.200 106.200 117.033 -10.833 RESID 56 (K): C 174.940 174.940 174.966 -0.026 RESID 56 (K): CA 55.260 55.260 56.635 -1.375 RESID 56 (K): CB 34.510 34.510 34.992 -0.482 RESID 56 (K): H 7.260 7.260 7.195 0.065 RESID 57 (W): N 115.680 115.680 120.840 -5.160 RESID 57 (W): C 173.940 173.940 175.921 -1.981 RESID 57 (W): CA 55.410 55.410 56.631 -1.221 RESID 57 (W): CB 34.470 34.470 32.556 1.915 RESID 57 (W): H 6.570 6.570 8.064 -1.494 RESID 58 (G): N 107.610 107.610 106.268 1.342 RESID 58 (G): C 172.730 172.730 172.079 0.651 RESID 58 (G): CA 45.050 45.050 45.795 -0.745 RESID 58 (G): H 9.260 9.260 8.421 0.839 RESID 59 (V): N 118.130 118.130 121.035 -2.905 RESID 59 (V): C 173.000 173.000 174.955 -1.955 RESID 59 (V): CA 59.950 59.950 60.656 -0.706 RESID 59 (V): CB 35.170 35.170 34.070 1.100 RESID 59 (V): H 9.030 9.030 9.168 -0.138 RESID 60 (E): N 127.900 127.900 125.243 2.657 RESID 60 (E): C 174.470 174.470 174.072 0.398 RESID 60 (E): CA 52.940 52.940 55.278 -2.338 RESID 60 (E): CB 35.100 35.100 33.650 1.450 RESID 60 (E): H 9.440 9.440 8.446 0.994 RESID 61 (L): N 127.410 127.410 125.406 2.004 RESID 61 (L): C 174.950 174.950 175.623 -0.673 RESID 61 (L): CA 53.390 53.390 53.990 -0.600 RESID 61 (L): CB 45.980 45.980 45.700 0.280 RESID 61 (L): H 8.740 8.740 8.245 0.495 RESID 62 (V): N 125.750 125.750 120.329 5.421 RESID 62 (V): C 173.960 173.960 174.102 -0.142 RESID 62 (V): CA 61.350 61.350 61.556 -0.206 RESID 62 (V): CB 34.740 34.740 34.724 0.017 RESID 62 (V): H 8.790 8.790 8.254 0.536 RESID 63 (A): N 127.230 127.230 128.249 -1.019 RESID 63 (A): C 173.930 173.930 175.121 -1.191 RESID 63 (A): CA 51.140 51.140 51.456 -0.316 RESID 63 (A): CB 22.500 22.500 22.299 0.201 RESID 63 (A): H 8.740 8.740 8.544 0.196 RESID 64 (A): N 120.410 120.410 124.296 -3.886 RESID 64 (A): C 176.770 176.770 176.698 0.072 RESID 64 (A): CA 51.420 51.420 50.757 0.663 RESID 64 (A): CB 22.590 22.590 21.940 0.650 RESID 64 (A): H 8.290 8.290 8.266 0.024 RESID 65 (T): N 116.130 116.130 114.571 1.559 RESID 65 (T): C 171.220 171.220 173.585 -2.365 RESID 65 (T): CA 58.860 58.860 58.641 0.219 RESID 65 (T): CB 72.020 72.020 68.927 3.093 RESID 65 (T): H 8.760 8.760 8.354 0.406 RESID 66 (P): C 176.720 176.720 176.146 0.574 RESID 66 (P): CA 63.610 63.610 64.025 -0.415 RESID 66 (P): CB 32.550 32.550 31.860 0.690 RESID 67 (F): N 120.360 120.360 115.921 4.439 RESID 67 (F): C 175.480 175.480 175.612 -0.132 RESID 67 (F): CA 58.840 58.840 58.507 0.333 RESID 67 (F): CB 40.170 40.170 40.656 -0.486 RESID 67 (F): H 8.590 8.590 7.803 0.787 RESID 68 (N): N 119.030 119.030 118.352 0.678 RESID 68 (N): C 174.740 174.740 174.584 0.156 RESID 68 (N): CA 53.430 53.430 54.573 -1.143 RESID 68 (N): CB 39.420 39.420 39.750 -0.330 RESID 68 (N): H 8.340 8.340 8.794 -0.454 RESID 69 (H): N 119.590 119.590 117.703 1.887 RESID 69 (H): C 174.370 174.370 173.993 0.377 RESID 69 (H): CA 55.950 55.950 57.225 -1.275 RESID 69 (H): CB 29.960 29.960 33.004 -3.044 RESID 69 (H): H 8.350 8.350 8.217 0.133 RESID 70 (Q): N 121.980 121.980 118.303 3.677 RESID 70 (Q): C 175.740 175.740 174.703 1.037 RESID 70 (Q): CA 56.340 56.340 55.799 0.541 RESID 70 (Q): CB 29.660 29.660 31.769 -2.109 RESID 70 (Q): H 8.350 8.350 8.137 0.213 RESID 71 (V): N 120.530 120.530 117.396 3.134 RESID 71 (V): C 175.500 175.500 175.519 -0.019 RESID 71 (V): CA 62.540 62.540 63.048 -0.508 RESID 71 (V): CB 33.090 33.090 32.409 0.681 RESID 71 (V): H 8.020 8.020 8.297 -0.277 RESID 72 (D): N 123.910 123.910 121.446 2.464 RESID 72 (D): C 176.300 176.300 176.225 0.075 RESID 72 (D): CA 54.340 54.340 53.883 0.457 RESID 72 (D): CB 41.480 41.480 41.865 -0.385 RESID 72 (D): H 8.280 8.280 8.067 0.213 RESID 73 (V): N 120.580 120.580 118.914 1.666 RESID 73 (V): C 176.350 176.350 176.148 0.202 RESID 73 (V): CA 62.970 62.970 62.536 0.434 RESID 73 (V): CB 32.550 32.550 32.469 0.081 RESID 73 (V): H 7.960 7.960 8.454 -0.494 RESID 74 (K): N 123.620 123.620 121.927 1.693 RESID 74 (K): C 177.130 177.130 175.778 1.352 RESID 74 (K): CA 57.060 57.060 55.784 1.276 RESID 74 (K): CB 32.860 32.860 34.066 -1.206 RESID 74 (K): H 8.230 8.230 7.971 0.259 RESID 75 (G): N 109.370 109.370 110.655 -1.285 RESID 75 (G): C 174.030 174.030 174.628 -0.598 RESID 75 (G): CA 45.800 45.800 44.410 1.390 RESID 75 (G): H 8.160 8.160 8.252 -0.092 RESID 76 (L): N 121.660 121.660 122.544 -0.884 RESID 76 (L): C 177.410 177.410 177.688 -0.278 RESID 76 (L): CA 55.410 55.410 55.824 -0.414 RESID 76 (L): CB 42.790 42.790 42.746 0.044 RESID 76 (L): H 8.030 8.030 8.517 -0.487 RESID 77 (G): N 109.330 109.330 111.983 -2.653 RESID 77 (G): C 171.800 171.800 173.539 -1.739 RESID 77 (G): CA 44.990 44.990 45.143 -0.153 RESID 77 (G): H 8.100 8.100 8.823 -0.723 RESID 78 (P): C 177.740 177.740 176.782 0.958 RESID 78 (P): CA 63.890 63.890 62.528 1.363 RESID 78 (P): CB 32.170 32.170 32.284 -0.114 RESID 79 (G): N 109.530 109.530 107.668 1.862 RESID 79 (G): C 174.460 174.460 174.444 0.016 RESID 79 (G): CA 45.780 45.780 44.267 1.513 RESID 79 (G): H 8.410 8.410 8.131 0.279 RESID 80 (L): N 121.880 121.880 120.912 0.968 RESID 80 (L): C 177.100 177.100 176.363 0.737 RESID 80 (L): CA 55.720 55.720 56.108 -0.388 RESID 80 (L): CB 42.580 42.580 41.853 0.727 RESID 80 (L): H 8.010 8.010 8.272 -0.262 RESID 81 (D): N 119.990 119.990 122.895 -2.905 RESID 81 (D): C 176.880 176.880 176.296 0.584 RESID 81 (D): CA 54.770 54.770 54.399 0.371 RESID 81 (D): CB 41.390 41.390 41.571 -0.181 RESID 81 (D): H 8.220 8.220 8.626 -0.406 RESID 82 (G): N 109.270 109.270 109.370 -0.100 RESID 82 (G): C 174.190 174.190 174.639 -0.449 RESID 82 (G): CA 45.990 45.990 45.684 0.306 RESID 82 (G): H 8.170 8.170 8.757 -0.587 RESID 83 (K): N 121.000 121.000 117.517 3.483 RESID 83 (K): C 176.610 176.610 175.973 0.637 RESID 83 (K): CA 56.620 56.620 56.348 0.272 RESID 83 (K): CB 33.020 33.020 32.313 0.707 RESID 83 (K): H 7.970 7.970 8.361 -0.391 RESID 84 (L): N 123.120 123.120 121.905 1.215 RESID 84 (L): C 176.920 176.920 177.364 -0.444 RESID 84 (L): CA 55.550 55.550 54.024 1.526 RESID 84 (L): CB 42.430 42.430 42.679 -0.249 RESID 84 (L): H 8.130 8.130 7.597 0.533 RESID 85 (A): N 123.930 123.930 122.705 1.225 RESID 85 (A): C 177.060 177.060 177.686 -0.626 RESID 85 (A): CA 52.790 52.790 53.154 -0.364 RESID 85 (A): CB 19.670 19.670 19.123 0.547 RESID 85 (A): H 8.040 8.040 8.264 -0.224 RESID 86 (D): N 119.760 119.760 116.455 3.305 RESID 86 (D): C 175.820 175.820 173.788 2.032 RESID 86 (D): CA 54.520 54.520 54.339 0.181 RESID 86 (D): CB 41.390 41.390 42.087 -0.697 RESID 86 (D): H 8.110 8.110 7.973 0.137 RESID 87 (I): N 120.620 120.620 122.852 -2.232 RESID 87 (I): C 175.740 175.740 174.837 0.903 RESID 87 (I): CA 61.160 61.160 60.588 0.572 RESID 87 (I): CB 39.260 39.260 38.639 0.621 RESID 87 (I): H 7.800 7.800 8.214 -0.414 RESID 88 (K): N 125.820 125.820 127.543 -1.723 RESID 88 (K): C 175.340 175.340 174.987 0.353 RESID 88 (K): CA 56.300 56.300 55.193 1.107 RESID 88 (K): CB 32.900 32.900 33.508 -0.608 RESID 88 (K): H 8.250 8.250 8.431 -0.181 RESID 89 (Q): N 121.750 121.750 120.388 1.362 RESID 89 (Q): C 175.000 175.000 175.240 -0.240 RESID 89 (Q): CA 55.210 55.210 55.703 -0.493 RESID 89 (Q): CB 30.570 30.570 29.542 1.028 RESID 89 (Q): H 8.000 8.000 8.286 -0.286 RESID 90 (L): N 126.660 126.660 123.813 2.847 RESID 90 (L): C 174.240 174.240 175.347 -1.107 RESID 90 (L): CA 52.720 52.720 52.286 0.434 RESID 90 (L): CB 42.350 42.350 43.416 -1.066 RESID 90 (L): H 8.630 8.630 8.405 0.225 RESID 92 (P): C 173.900 173.900 176.997 -3.097 RESID 92 (P): CA 63.320 63.320 62.378 0.942 RESID 92 (P): CB 31.920 31.920 32.787 -0.867 RESID 93 (T): N 119.770 119.770 113.204 6.566 RESID 93 (T): C 171.360 171.360 173.761 -2.401 RESID 93 (T): CA 62.610 62.610 62.038 0.572 RESID 93 (T): CB 72.680 72.680 71.195 1.485 RESID 93 (T): H 8.290 8.290 8.154 0.136 RESID 94 (L): N 128.880 128.880 126.544 2.336 RESID 94 (L): C 175.130 175.130 175.426 -0.296 RESID 94 (L): CA 53.520 53.520 54.711 -1.191 RESID 94 (L): CB 46.140 46.140 44.709 1.431 RESID 94 (L): H 8.680 8.680 8.750 -0.070 RESID 95 (L): N 123.630 123.630 121.645 1.985 RESID 95 (L): C 175.540 175.540 175.153 0.387 RESID 95 (L): CA 55.190 55.190 54.619 0.571 RESID 95 (L): CB 45.300 45.300 46.745 -1.445 RESID 95 (L): H 9.580 9.580 8.606 0.974 RESID 96 (L): N 123.150 123.150 122.486 0.664 RESID 96 (L): C 174.960 174.960 175.908 -0.948 RESID 96 (L): CA 54.420 54.420 54.745 -0.325 RESID 96 (L): CB 44.560 44.560 42.760 1.800 RESID 96 (L): H 8.770 8.770 9.123 -0.353 RESID 97 (Q): N 121.290 121.290 124.334 -3.044 RESID 97 (Q): C 174.380 174.380 174.666 -0.286 RESID 97 (Q): CA 54.740 54.740 54.397 0.344 RESID 97 (Q): CB 36.600 36.600 31.816 4.784 RESID 97 (Q): H 9.480 9.480 9.014 0.466 RESID 98 (Y): N 122.250 122.250 119.789 2.461 RESID 98 (Y): C 173.460 173.460 173.745 -0.285 RESID 98 (Y): CA 55.160 55.160 55.499 -0.339 RESID 98 (Y): CB 42.420 42.420 41.009 1.411 RESID 98 (Y): H 9.010 9.010 8.625 0.385 RESID 99 (Y): N 126.860 126.860 119.294 7.566 RESID 99 (Y): C 175.380 175.380 174.026 1.354 RESID 99 (Y): CA 54.220 54.220 54.392 -0.172 RESID 99 (Y): CB 38.890 38.890 37.583 1.307 RESID 99 (Y): H 8.300 8.300 7.707 0.593 RESID 100 (P): C 178.330 178.330 177.938 0.392 RESID 100 (P): CA 64.750 64.750 65.010 -0.260 RESID 100 (P): CB 32.130 32.130 32.219 -0.089 RESID 101 (M): N 114.520 114.520 117.083 -2.563 RESID 101 (M): C 178.240 178.240 175.375 2.865 RESID 101 (M): CA 53.500 53.500 53.990 -0.490 RESID 101 (M): CB 30.160 30.160 32.343 -2.183 RESID 101 (M): H 9.390 9.390 8.011 1.379 RESID 102 (G): N 117.500 117.500 108.538 8.962 RESID 102 (G): C 175.690 175.690 173.791 1.899 RESID 102 (G): CA 46.760 46.760 45.050 1.710 RESID 102 (G): H 8.640 8.640 7.614 1.026 RESID 103 (G): N 111.030 111.030 112.912 -1.882 RESID 103 (G): C 174.070 174.070 174.043 0.027 RESID 103 (G): CA 46.140 46.140 45.117 1.023 RESID 103 (G): H 9.390 9.390 8.308 1.082 RESID 104 (T): N 109.290 109.290 112.546 -3.256 RESID 104 (T): C 174.290 174.290 174.542 -0.252 RESID 104 (T): CA 60.900 60.900 59.610 1.290 RESID 104 (T): CB 72.070 72.070 70.513 1.558 RESID 104 (T): H 7.290 7.290 7.670 -0.380 RESID 105 (N): C 175.050 175.050 175.259 -0.209 RESID 105 (N): CA 52.880 52.880 53.377 -0.497 RESID 105 (N): CB 38.260 38.260 38.632 -0.372 RESID 106 (S): N 113.000 113.000 116.130 -3.130 RESID 106 (S): C 176.000 176.000 174.376 1.624 RESID 106 (S): CA 58.700 58.700 58.491 0.209 RESID 106 (S): CB 64.540 64.540 63.824 0.716 RESID 106 (S): H 7.450 7.450 7.645 -0.195 RESID 107 (A): N 132.220 132.220 126.960 5.260 RESID 107 (A): C 176.610 176.610 177.094 -0.484 RESID 107 (A): CA 54.380 54.380 53.745 0.635 RESID 107 (A): CB 18.690 18.690 19.150 -0.460 RESID 107 (A): H 8.870 8.870 8.289 0.581 RESID 108 (F): N 116.050 116.050 117.258 -1.208 RESID 108 (F): C 174.270 174.270 175.132 -0.862 RESID 108 (F): CA 56.140 56.140 56.336 -0.196 RESID 108 (F): CB 40.520 40.520 40.004 0.516 RESID 108 (F): H 7.550 7.550 7.507 0.043 RESID 109 (Q): N 128.260 128.260 123.174 5.086 RESID 109 (Q): C 172.300 172.300 174.147 -1.847 RESID 109 (Q): CA 52.310 52.310 52.336 -0.026 RESID 109 (Q): CB 29.050 29.050 29.803 -0.753 RESID 109 (Q): H 9.060 9.060 8.546 0.514 RESID 110 (P): C 175.020 175.020 176.063 -1.043 RESID 110 (P): CA 61.550 61.550 62.617 -1.067 RESID 110 (P): CB 33.280 33.280 32.506 0.774 RESID 111 (Y): N 115.730 115.730 119.498 -3.768 RESID 111 (Y): C 173.850 173.850 175.466 -1.616 RESID 111 (Y): CA 56.470 56.470 57.703 -1.233 RESID 111 (Y): CB 38.650 38.650 42.560 -3.910 RESID 111 (Y): H 8.500 8.500 8.724 -0.224 RESID 112 (G): N 103.570 103.570 110.215 -6.645 RESID 112 (G): C 172.020 172.020 172.496 -0.476 RESID 112 (G): CA 43.950 43.950 43.640 0.310 RESID 112 (G): H 8.110 8.110 8.396 -0.286 RESID 113 (G): N 108.510 108.510 110.678 -2.168 RESID 113 (G): C 171.540 171.540 172.167 -0.627 RESID 113 (G): CA 46.120 46.120 44.218 1.902 RESID 113 (G): H 9.080 9.080 8.166 0.914 RESID 114 (L): N 120.270 120.270 124.921 -4.651 RESID 114 (L): C 175.810 175.810 175.946 -0.136 RESID 114 (L): CA 53.920 53.920 53.592 0.328 RESID 114 (L): CB 47.940 47.940 47.002 0.938 RESID 114 (L): H 8.620 8.620 9.090 -0.470 RESID 115 (G): N 110.620 110.620 112.215 -1.595 RESID 115 (G): C 171.560 171.560 173.161 -1.601 RESID 115 (G): CA 46.940 46.940 44.893 2.047 RESID 115 (G): H 9.000 9.000 9.157 -0.157 RESID 116 (V): N 113.600 113.600 122.659 -9.059 RESID 116 (V): C 174.120 174.120 174.318 -0.198 RESID 116 (V): CA 58.970 58.970 61.377 -2.407 RESID 116 (V): CB 36.600 36.600 34.565 2.035 RESID 116 (V): H 8.680 8.680 7.767 0.913 RESID 117 (N): N 120.020 120.020 123.859 -3.839 RESID 117 (N): CA 52.190 52.190 53.014 -0.825 RESID 117 (N): CB 42.450 42.450 39.815 2.635 RESID 117 (N): H 8.840 8.840 8.470 0.370 RESID 119 (T): C 174.350 174.350 173.727 0.623 RESID 119 (T): CA 63.140 63.140 61.150 1.990 RESID 119 (T): CB 70.170 70.170 70.669 -0.499 RESID 120 (T): N 114.120 114.120 117.747 -3.627 RESID 120 (T): C 174.220 174.220 174.492 -0.272 RESID 120 (T): CA 61.900 61.900 63.748 -1.848 RESID 120 (T): CB 70.140 70.140 69.283 0.857 RESID 120 (T): H 7.570 7.570 8.278 -0.708 RESID 121 (F): N 121.230 121.230 119.799 1.431 RESID 121 (F): C 174.910 174.910 174.293 0.617 RESID 121 (F): CA 58.720 58.720 56.472 2.248 RESID 121 (F): CB 40.470 40.470 40.065 0.405 RESID 121 (F): H 7.830 7.830 7.058 0.772 RESID 122 (F): C 175.070 175.070 173.899 1.171 RESID 122 (F): CA 57.890 57.890 57.992 -0.102 RESID 122 (F): CB 39.870 39.870 40.573 -0.703 RESID 123 (D): N 122.170 122.170 125.350 -3.180 RESID 123 (D): C 176.150 176.150 175.321 0.829 RESID 123 (D): CA 54.530 54.530 53.819 0.710 RESID 123 (D): CB 41.830 41.830 44.074 -2.244 RESID 123 (D): H 7.950 7.950 8.264 -0.314 RESID 124 (E): N 122.690 122.690 121.916 0.774 RESID 124 (E): C 176.630 176.630 177.174 -0.544 RESID 124 (E): CA 57.620 57.620 58.095 -0.475 RESID 124 (E): CB 30.450 30.450 30.279 0.171 RESID 124 (E): H 8.340 8.340 8.565 -0.225 RESID 125 (D): N 121.280 121.280 120.945 0.335 RESID 125 (D): C 176.940 176.940 177.521 -0.581 RESID 125 (D): CA 55.180 55.180 56.949 -1.768 RESID 125 (D): CB 41.220 41.220 40.232 0.988 RESID 125 (D): H 8.310 8.310 8.363 -0.053 RESID 126 (L): N 122.830 122.830 119.154 3.676 RESID 126 (L): C 178.020 178.020 178.716 -0.696 RESID 126 (L): CA 56.450 56.450 56.571 -0.121 RESID 126 (L): CB 42.150 42.150 41.774 0.376 RESID 126 (L): H 8.010 8.010 7.780 0.230 RESID 127 (A): N 122.660 122.660 119.827 2.833 RESID 127 (A): C 178.600 178.600 177.940 0.660 RESID 127 (A): CA 53.780 53.780 53.463 0.317 RESID 127 (A): CB 19.000 19.000 18.827 0.173 RESID 127 (A): H 8.100 8.100 7.855 0.245 RESID 128 (S): N 113.740 113.740 113.461 0.279 RESID 128 (S): C 175.010 175.010 174.240 0.770 RESID 128 (S): CA 59.580 59.580 58.765 0.815 RESID 128 (S): CB 63.800 63.800 63.648 0.152 RESID 128 (S): H 7.920 7.920 7.660 0.260 RESID 129 (N): N 120.300 120.300 121.876 -1.576 RESID 129 (N): C 175.590 175.590 175.922 -0.332 RESID 129 (N): CA 54.180 54.180 53.718 0.462 RESID 129 (N): CB 38.900 38.900 38.454 0.446 RESID 129 (N): H 8.120 8.120 8.493 -0.373 RESID 130 (R): N 120.630 120.630 121.872 -1.242 RESID 130 (R): C 176.720 176.720 175.782 0.938 RESID 130 (R): CA 57.240 57.240 57.116 0.124 RESID 130 (R): CB 30.500 30.500 31.093 -0.593 RESID 130 (R): H 8.050 8.050 8.430 -0.380 RESID 131 (K): N 121.150 121.150 119.312 1.838 RESID 131 (K): C 176.750 176.750 175.362 1.388 RESID 131 (K): CA 57.050 57.050 55.922 1.128 RESID 131 (K): CB 32.870 32.870 33.897 -1.027 RESID 131 (K): H 8.020 8.020 8.311 -0.291 RESID 132 (A): N 124.110 124.110 125.188 -1.078 RESID 132 (A): C 177.680 177.680 176.994 0.686 RESID 132 (A): CA 53.070 53.070 52.355 0.715 RESID 132 (A): CB 19.250 19.250 19.296 -0.045 RESID 132 (A): H 8.010 8.010 8.323 -0.313 RESID 133 (Q): N 118.830 118.830 122.273 -3.443 RESID 133 (Q): C 176.380 176.380 176.417 -0.037 RESID 133 (Q): CA 56.400 56.400 56.049 0.351 RESID 133 (Q): CB 29.670 29.670 27.691 1.979 RESID 133 (Q): H 8.070 8.070 8.401 -0.331 RESID 134 (G): N 109.400 109.400 111.330 -1.930 RESID 134 (G): C 174.060 174.060 173.776 0.284 RESID 134 (G): CA 45.690 45.690 44.805 0.885 RESID 134 (G): H 8.150 8.150 8.253 -0.103 RESID 135 (F): N 120.480 120.480 119.183 1.297 RESID 135 (F): C 176.000 176.000 176.536 -0.536 RESID 135 (F): CA 58.370 58.370 59.480 -1.110 RESID 135 (F): CB 39.710 39.710 39.647 0.063 RESID 135 (F): H 8.060 8.060 8.171 -0.111 RESID 136 (S): N 116.740 116.740 113.179 3.561 RESID 136 (S): C 174.620 174.620 173.974 0.646 RESID 136 (S): CA 58.870 58.870 57.902 0.968 RESID 136 (S): CB 64.200 64.200 64.692 -0.492 RESID 136 (S): H 8.160 8.160 8.172 -0.012 RESID 137 (S): N 117.650 117.650 121.408 -3.758 RESID 137 (S): C 174.410 174.410 175.674 -1.264 RESID 137 (S): CA 58.880 58.880 58.615 0.265 RESID 137 (S): CB 64.140 64.140 63.499 0.641 RESID 137 (S): H 8.140 8.140 8.674 -0.534 RESID 138 (M): N 121.980 121.980 120.355 1.625 RESID 138 (M): C 175.680 175.680 175.361 0.319 RESID 138 (M): CA 56.180 56.180 57.082 -0.902 RESID 138 (M): CB 33.240 33.240 31.833 1.407 RESID 138 (M): H 8.110 8.110 8.244 -0.134 RESID 139 (K): N 122.110 122.110 120.952 1.158 RESID 139 (K): C 176.220 176.220 176.824 -0.604 RESID 139 (K): CA 56.370 56.370 56.478 -0.108 RESID 139 (K): CB 33.220 33.220 31.627 1.593 RESID 139 (K): H 8.140 8.140 8.100 0.040 RESID 140 (L): N 123.860 123.860 124.020 -0.160 RESID 140 (L): C 177.100 177.100 177.352 -0.252 RESID 140 (L): CA 55.710 55.710 56.322 -0.612 RESID 140 (L): CB 42.460 42.460 42.856 -0.396 RESID 140 (L): H 8.140 8.140 8.286 -0.146 RESID 141 (Q): N 120.350 120.350 118.673 1.677 RESID 141 (Q): C 175.170 175.170 174.422 0.748 RESID 141 (Q): CA 56.200 56.200 55.612 0.588 RESID 141 (Q): CB 29.950 29.950 29.922 0.028 RESID 141 (Q): H 8.210 8.210 8.156 0.054 RESID 142 (D): N 120.950 120.950 122.353 -1.403 RESID 142 (D): C 175.840 175.840 175.385 0.455 RESID 142 (D): CA 54.700 54.700 54.116 0.584 RESID 142 (D): CB 41.760 41.760 41.996 -0.236 RESID 142 (D): H 8.120 8.120 8.463 -0.343 RESID 143 (S): N 114.880 114.880 115.980 -1.100 RESID 143 (S): C 173.290 173.290 174.055 -0.765 RESID 143 (S): CA 58.450 58.450 57.490 0.960 RESID 143 (S): CB 64.760 64.760 63.178 1.581 RESID 143 (S): H 7.960 7.960 7.930 0.030 RESID 144 (W): N 123.110 123.110 125.963 -2.853 RESID 144 (W): C 175.880 175.880 176.439 -0.559 RESID 144 (W): CA 56.420 56.420 57.414 -0.994 RESID 144 (W): CB 31.160 31.160 30.632 0.528 RESID 144 (W): H 8.080 8.080 8.664 -0.584 RESID 145 (G): N 110.410 110.410 113.552 -3.142 RESID 145 (G): C 172.870 172.870 173.352 -0.482 RESID 145 (G): CA 45.130 45.130 44.578 0.552 RESID 145 (G): H 8.660 8.660 8.637 0.023 RESID 148 (G): C 171.800 171.800 172.099 -0.299 RESID 148 (G): CA 44.140 44.140 43.841 0.299 RESID 149 (E): N 123.070 123.070 119.742 3.328 RESID 149 (E): C 174.210 174.210 174.190 0.020 RESID 149 (E): CA 55.120 55.120 55.986 -0.866 RESID 149 (E): CB 37.410 37.410 34.418 2.992 RESID 149 (E): H 8.550 8.550 8.035 0.515 RESID 150 (L): N 126.130 126.130 121.775 4.355 RESID 150 (L): C 174.410 174.410 175.814 -1.404 RESID 150 (L): CA 54.260 54.260 53.200 1.060 RESID 150 (L): CB 47.510 47.510 44.303 3.207 RESID 150 (L): H 8.550 8.550 8.209 0.341 RESID 151 (G): N 109.500 109.500 107.628 1.872 RESID 151 (G): C 170.610 170.610 172.819 -2.209 RESID 151 (G): CA 45.980 45.980 44.049 1.931 RESID 151 (G): H 8.090 8.090 8.354 -0.264 RESID 152 (F): N 110.960 110.960 124.263 -13.303 RESID 152 (F): C 171.510 171.510 174.942 -3.432 RESID 152 (F): CA 58.170 58.170 56.364 1.806 RESID 152 (F): CB 41.690 41.690 39.590 2.100 RESID 152 (F): H 8.380 8.380 7.891 0.489 RESID 153 (D): N 118.880 118.880 125.245 -6.365 RESID 153 (D): C 176.520 176.520 175.312 1.208 RESID 153 (D): CA 52.940 52.940 53.823 -0.883 RESID 153 (D): CB 44.540 44.540 42.987 1.553 RESID 153 (D): H 7.970 7.970 8.605 -0.635 RESID 154 (Y): N 123.630 123.630 122.871 0.759 RESID 154 (Y): C 175.610 175.610 174.235 1.375 RESID 154 (Y): CA 57.310 57.310 57.150 0.160 RESID 154 (Y): CB 42.040 42.040 42.229 -0.189 RESID 154 (Y): H 9.730 9.730 8.838 0.892 RESID 155 (M): N 126.190 126.190 126.737 -0.547 RESID 155 (M): C 174.970 174.970 175.150 -0.180 RESID 155 (M): CA 54.720 54.720 55.944 -1.224 RESID 155 (M): CB 28.300 28.300 32.618 -4.319 RESID 155 (M): H 8.600 8.600 8.807 -0.207 RESID 156 (L): N 125.290 125.290 123.866 1.424 RESID 156 (L): C 177.680 177.680 177.435 0.245 RESID 156 (L): CA 56.040 56.040 54.536 1.504 RESID 156 (L): CB 43.040 43.040 43.298 -0.258 RESID 156 (L): H 9.190 9.190 8.581 0.609 RESID 157 (N): N 114.690 114.690 116.938 -2.248 RESID 157 (N): C 173.640 173.640 177.350 -3.710 RESID 157 (N): CA 52.650 52.650 56.228 -3.578 RESID 157 (N): CB 37.270 37.270 36.974 0.296 RESID 157 (N): H 8.060 8.060 8.112 -0.052 RESID 158 (E): N 114.530 114.530 119.032 -4.502 RESID 158 (E): C 176.090 176.090 176.994 -0.904 RESID 158 (E): CA 60.010 60.010 58.186 1.824 RESID 158 (E): CB 29.730 29.730 29.961 -0.231 RESID 158 (E): H 8.560 8.560 8.297 0.263 RESID 159 (H): N 110.480 110.480 116.068 -5.588 RESID 159 (H): C 173.130 173.130 173.610 -0.480 RESID 159 (H): CA 56.770 56.770 54.661 2.109 RESID 159 (H): CB 32.630 32.630 29.155 3.474 RESID 159 (H): H 8.190 8.190 7.750 0.440 RESID 160 (A): N 122.890 122.890 120.786 2.104 RESID 160 (A): C 176.200 176.200 175.021 1.179 RESID 160 (A): CA 51.730 51.730 53.682 -1.952 RESID 160 (A): CB 21.560 21.560 18.160 3.400 RESID 160 (A): H 8.400 8.400 7.740 0.660 RESID 161 (L): N 116.540 116.540 117.975 -1.435 RESID 161 (L): C 174.930 174.930 176.174 -1.244 RESID 161 (L): CA 54.280 54.280 53.862 0.418 RESID 161 (L): CB 45.640 45.640 45.550 0.090 RESID 161 (L): H 8.590 8.590 8.358 0.232 RESID 162 (F): N 121.780 121.780 123.920 -2.140 RESID 162 (F): C 171.960 171.960 174.501 -2.541 RESID 162 (F): CA 56.420 56.420 57.212 -0.792 RESID 162 (F): CB 43.340 43.340 41.738 1.602 RESID 162 (F): H 9.180 9.180 9.138 0.042 RESID 163 (N): N 127.850 127.850 126.369 1.481 RESID 163 (N): C 171.320 171.320 173.833 -2.513 RESID 163 (N): CA 52.340 52.340 52.693 -0.353 RESID 163 (N): CB 46.410 46.410 41.021 5.389 RESID 163 (N): H 7.700 7.700 8.722 -1.022 RESID 164 (M): N 119.950 119.950 124.894 -4.944 RESID 164 (M): C 172.830 172.830 174.024 -1.194 RESID 164 (M): CA 55.180 55.180 54.556 0.624 RESID 164 (M): CB 37.770 37.770 37.411 0.359 RESID 164 (M): H 7.070 7.070 8.311 -1.241 RESID 165 (A): N 120.600 120.600 122.376 -1.776 RESID 165 (A): C 174.240 174.240 175.349 -1.109 RESID 165 (A): CA 51.630 51.630 50.617 1.013 RESID 165 (A): CB 22.330 22.330 23.039 -0.709 RESID 165 (A): H 8.290 8.290 8.826 -0.536 RESID 166 (V): N 117.900 117.900 120.174 -2.274 RESID 166 (V): C 172.950 172.950 173.814 -0.864 RESID 166 (V): CA 59.710 59.710 62.346 -2.635 RESID 166 (V): CB 35.290 35.290 36.230 -0.940 RESID 166 (V): H 8.720 8.720 8.040 0.680 RESID 171 (I): C 175.750 175.750 174.805 0.945 RESID 171 (I): CA 61.720 61.720 60.630 1.090 RESID 171 (I): CB 39.300 39.300 37.985 1.315 RESID 172 (D): N 124.070 124.070 123.064 1.006 RESID 172 (D): C 176.590 176.590 175.718 0.872 RESID 172 (D): CA 54.460 54.460 54.192 0.268 RESID 172 (D): CB 41.410 41.410 41.345 0.065 RESID 172 (D): H 8.460 8.460 8.275 0.185 RESID 173 (T): N 115.570 115.570 114.824 0.746 RESID 173 (T): C 175.030 175.030 175.685 -0.655 RESID 173 (T): CA 62.680 62.680 62.817 -0.137 RESID 173 (T): CB 69.840 69.840 69.485 0.355 RESID 173 (T): H 8.080 8.080 7.968 0.112 RESID 174 (K): N 122.680 122.680 121.057 1.623 RESID 174 (K): C 176.340 176.340 175.720 0.620 RESID 174 (K): CA 56.820 56.820 55.605 1.215 RESID 174 (K): CB 32.790 32.790 33.021 -0.231 RESID 174 (K): H 8.180 8.180 8.030 0.150 RESID 175 (A): N 124.050 124.050 124.786 -0.736 RESID 175 (A): C 177.550 177.550 177.889 -0.339 RESID 175 (A): CA 52.840 52.840 53.030 -0.190 RESID 175 (A): CB 19.580 19.580 18.969 0.611 RESID 175 (A): H 8.050 8.050 7.905 0.145 RESID 176 (S): N 114.920 114.920 119.088 -4.168 RESID 176 (S): C 174.240 174.240 173.604 0.636 RESID 176 (S): CA 58.390 58.390 57.813 0.577 RESID 176 (S): CB 64.370 64.370 62.520 1.849 RESID 176 (S): H 8.070 8.070 8.432 -0.362 RESID 177 (I): N 121.650 121.650 124.740 -3.090 RESID 177 (I): C 174.990 174.990 174.599 0.391 RESID 177 (I): CA 61.570 61.570 61.254 0.316 RESID 177 (I): CB 39.100 39.100 39.907 -0.808 RESID 177 (I): H 7.960 7.960 8.001 -0.041 RESID 178 (N): N 127.040 127.040 126.232 0.808 RESID 178 (N): C 179.160 179.160 174.875 4.285 RESID 178 (N): CA 55.100 55.100 53.575 1.525 RESID 178 (N): CB 41.300 41.300 39.014 2.286 RESID 178 (N): H 7.850 7.850 8.590 -0.740 RESID 180 (P): C 177.520 177.520 176.816 0.704 RESID 180 (P): CA 63.980 63.980 63.730 0.250 RESID 180 (P): CB 32.190 32.190 32.458 -0.268 RESID 181 (S): N 115.600 115.600 111.508 4.092 RESID 181 (S): C 174.710 174.710 173.324 1.386 RESID 181 (S): CA 58.900 58.900 58.226 0.674 RESID 181 (S): CB 64.070 64.070 63.471 0.598 RESID 181 (S): H 8.260 8.260 7.831 0.429 RESID 182 (A): N 125.880 125.880 124.413 1.467 RESID 182 (A): C 177.560 177.560 176.830 0.730 RESID 182 (A): CA 53.090 53.090 51.471 1.619 RESID 182 (A): CB 19.310 19.310 20.118 -0.808 RESID 182 (A): H 8.130 8.130 7.775 0.355 RESID 183 (L): N 119.980 119.980 115.712 4.268 RESID 183 (L): C 177.850 177.850 176.981 0.869 RESID 183 (L): CA 55.650 55.650 55.970 -0.320 RESID 183 (L): CB 42.530 42.530 43.116 -0.586 RESID 183 (L): H 7.940 7.940 8.457 -0.517 RESID 184 (G): N 109.250 109.250 108.416 0.834 RESID 184 (G): C 174.250 174.250 173.952 0.298 RESID 184 (G): CA 45.830 45.830 45.106 0.724 RESID 184 (G): H 8.150 8.150 8.141 0.009 RESID 185 (V): N 118.830 118.830 116.612 2.218 RESID 185 (V): C 175.890 175.890 176.198 -0.308 RESID 185 (V): CA 62.740 62.740 62.532 0.208 RESID 185 (V): CB 32.770 32.770 32.144 0.626 RESID 185 (V): H 7.760 7.760 7.647 0.113 RESID 186 (N): N 121.850 121.850 118.827 3.023 RESID 186 (N): C 174.970 174.970 174.970 0.000 RESID 186 (N): CA 53.590 53.590 53.481 0.109 RESID 186 (N): CB 39.160 39.160 38.605 0.555 RESID 186 (N): H 8.380 8.380 8.297 0.083 RESID 187 (K): N 122.120 122.120 119.023 3.097 RESID 187 (K): C 176.490 176.490 175.458 1.032 RESID 187 (K): CA 56.750 56.750 57.466 -0.716 RESID 187 (K): CB 33.250 33.250 32.555 0.695 RESID 187 (K): H 8.140 8.140 7.996 0.144 RESID 188 (T): N 115.250 115.250 111.484 3.766 RESID 188 (T): C 174.250 174.250 173.169 1.081 RESID 188 (T): CA 62.360 62.360 61.169 1.191 RESID 188 (T): CB 70.280 70.280 70.918 -0.638 RESID 188 (T): H 8.100 8.100 8.185 -0.085 RESID 189 (K): N 123.780 123.780 120.597 3.183 RESID 189 (K): C 176.090 176.090 175.286 0.804 RESID 189 (K): CA 56.590 56.590 56.194 0.396 RESID 189 (K): CB 33.350 33.350 34.786 -1.436 RESID 189 (K): H 8.110 8.110 8.341 -0.231 RESID 190 (V): N 120.920 120.920 119.279 1.641 RESID 190 (V): C 175.590 175.590 175.014 0.576 RESID 190 (V): CA 62.400 62.400 61.819 0.582 RESID 190 (V): CB 32.990 32.990 32.393 0.597 RESID 190 (V): H 8.040 8.040 8.348 -0.308 RESID 191 (D): N 123.790 123.790 122.787 1.003 RESID 191 (D): C 175.750 175.750 176.741 -0.991 RESID 191 (D): CA 54.650 54.650 55.622 -0.972 RESID 191 (D): CB 41.450 41.450 42.291 -0.841 RESID 191 (D): H 8.240 8.240 8.074 0.166 RESID 192 (V): N 118.850 118.850 117.166 1.684 RESID 192 (V): C 175.380 175.380 173.581 1.799 RESID 192 (V): CA 62.110 62.110 62.052 0.058 RESID 192 (V): CB 33.290 33.290 32.121 1.169 RESID 192 (V): H 7.860 7.860 7.636 0.224 RESID 193 (D): N 124.190 124.190 120.915 3.275 RESID 193 (D): C 175.630 175.630 175.576 0.054 RESID 193 (D): CA 54.540 54.540 53.805 0.735 RESID 193 (D): CB 41.410 41.410 41.438 -0.028 RESID 193 (D): H 8.310 8.310 8.068 0.242 RESID 194 (V): N 119.580 119.580 118.721 0.859 RESID 194 (V): C 174.950 174.950 175.249 -0.299 RESID 194 (V): CA 61.770 61.770 62.608 -0.838 RESID 194 (V): CB 33.680 33.680 32.927 0.753 RESID 194 (V): H 7.890 7.890 7.748 0.142 RESID 195 (D): N 125.660 125.660 121.525 4.135 RESID 195 (D): C 174.290 174.290 174.743 -0.453 RESID 195 (D): CA 51.940 51.940 52.002 -0.062 RESID 195 (D): CB 40.950 40.950 42.997 -2.047 RESID 195 (D): H 8.410 8.410 8.232 0.178 RESID 198 (V): C 173.940 173.940 174.375 -0.435 RESID 198 (V): CA 61.270 61.270 60.724 0.546 RESID 198 (V): CB 35.910 35.910 33.183 2.727 RESID 199 (Y): N 123.780 123.780 123.526 0.254 RESID 199 (Y): C 174.150 174.150 174.194 -0.044 RESID 199 (Y): CA 56.220 56.220 56.311 -0.091 RESID 199 (Y): CB 41.660 41.660 40.770 0.890 RESID 199 (Y): H 8.540 8.540 8.153 0.387 RESID 200 (M): N 123.920 123.920 119.571 4.349 RESID 200 (M): C 173.810 173.810 174.154 -0.344 RESID 200 (M): CA 54.710 54.710 54.469 0.241 RESID 200 (M): CB 37.110 37.110 36.666 0.444 RESID 200 (M): H 9.130 9.130 8.240 0.890 RESID 201 (I): N 123.670 123.670 117.797 5.873 RESID 201 (I): C 174.030 174.030 174.043 -0.013 RESID 201 (I): CA 59.820 59.820 59.048 0.772 RESID 201 (I): CB 41.720 41.720 41.969 -0.249 RESID 201 (I): H 8.030 8.030 8.589 -0.559 RESID 202 (G): N 112.910 112.910 111.347 1.563 RESID 202 (G): C 170.280 170.280 171.602 -1.322 RESID 202 (G): CA 46.800 46.800 45.370 1.430 RESID 202 (G): H 8.580 8.580 8.588 -0.008 RESID 203 (F): N 116.240 116.240 115.207 1.033 RESID 203 (F): C 173.940 173.940 173.807 0.133 RESID 203 (F): CA 55.890 55.890 55.319 0.571 RESID 203 (F): CB 45.060 45.060 41.784 3.276 RESID 203 (F): H 8.620 8.620 7.451 1.169 RESID 204 (G): N 105.610 105.610 106.775 -1.165 RESID 204 (G): C 171.190 171.190 171.423 -0.233 RESID 204 (G): CA 46.720 46.720 45.357 1.363 RESID 204 (G): H 8.960 8.960 9.028 -0.068 RESID 205 (Y): N 121.160 121.160 120.115 1.045 RESID 205 (Y): C 173.030 173.030 173.586 -0.556 RESID 205 (Y): CA 57.190 57.190 55.731 1.459 RESID 205 (Y): CB 44.400 44.400 42.986 1.415 RESID 205 (Y): H 9.380 9.380 8.343 1.037 RESID 206 (K): N 126.970 126.970 123.379 3.591 RESID 206 (K): C 174.210 174.210 174.879 -0.669 RESID 206 (K): CA 54.770 54.770 54.485 0.285 RESID 206 (K): CB 34.440 34.440 33.627 0.813 RESID 206 (K): H 8.380 8.380 7.709 0.671 RESID 207 (F): N 126.330 126.330 126.552 -0.222 RESID 207 (F): C 175.020 175.020 173.958 1.062 RESID 207 (F): CA 58.170 58.170 59.446 -1.276 RESID 207 (F): CB 40.920 40.920 39.797 1.123 RESID 207 (F): H 9.290 9.290 8.481 0.809 RESID 208 (L): N 122.740 122.740 126.025 -3.285 RESID 208 (L): C 176.510 176.510 175.886 0.624 RESID 208 (L): CA 54.910 54.910 53.731 1.179 RESID 208 (L): CB 43.830 43.830 44.887 -1.057 RESID 208 (L): H 8.310 8.310 7.848 0.462 N HA C CA CB H RESID 3 (K): -0.662 ----- -1.277 -0.228 -1.010 0.249 RESID 4 (A): -2.341 ----- -0.342 0.195 -0.189 0.223 RESID 5 (G): 0.453 ----- 0.253 0.270 ----- 0.569 RESID 6 (D): 0.707 ----- -0.497 1.402 0.145 0.182 RESID 7 (F): 0.102 ----- -0.689 -2.469 1.386 -0.299 RESID 8 (I): 6.422 ----- -0.098 0.641 0.721 1.233 RESID 9 (I): 4.659 ----- -0.336 -0.287 -0.136 0.311 RESID 10 (R): 2.712 ----- 0.623 -0.945 -3.020 0.877 RESID 11 (G): -0.814 ----- -0.219 0.055 ----- 0.899 RESID 12 (G): 0.395 ----- -0.063 2.803 ----- 0.693 RESID 13 (F): 1.792 ----- 0.532 0.395 -2.640 -0.229 RESID 14 (A): 3.728 ----- 0.002 -0.461 -0.290 1.562 RESID 15 (T): 3.981 ----- ----- 0.421 -0.574 1.058 RESID 18 (P): ----- ----- 1.186 0.089 0.185 ----- RESID 19 (D): -2.228 ----- 0.016 -0.928 -0.424 -0.399 RESID 20 (D): 1.491 ----- 0.701 0.342 -0.920 -0.347 RESID 21 (S): 1.927 ----- 1.843 0.555 1.184 -0.128 RESID 22 (S): -1.880 ----- -0.232 0.819 0.066 0.130 RESID 23 (S): 0.318 ----- 1.578 -0.161 0.721 -0.596 RESID 24 (D): 0.283 ----- 0.823 1.388 -1.601 0.177 RESID 25 (I): -1.711 ----- 0.359 0.324 0.196 -0.564 RESID 26 (K): 1.256 ----- 0.658 -0.006 -0.206 -0.140 RESID 27 (L): 0.698 ----- 1.815 1.222 0.737 -0.290 RESID 28 (D): -5.122 ----- 1.396 0.470 0.377 0.087 RESID 29 (G): -0.714 ----- 1.539 1.792 ----- 0.394 RESID 30 (A): -1.124 ----- 1.922 1.190 -1.414 -0.091 RESID 31 (K): -2.225 ----- 1.730 0.645 -1.165 -0.234 RESID 32 (Q): 0.023 ----- 0.172 1.141 -0.555 -0.218 RESID 33 (R): 1.207 ----- 0.179 1.095 -0.161 -0.189 RESID 34 (G): -0.391 ----- -0.558 0.037 ----- -0.434 RESID 35 (T): 1.860 ----- 0.558 0.193 0.543 0.199 RESID 36 (K): 1.294 ----- 0.120 0.911 -0.189 0.237 RESID 37 (A): -1.277 ----- 0.483 0.303 0.202 -0.299 RESID 38 (T): 1.296 ----- -0.023 0.096 1.529 0.143 RESID 39 (V): 0.661 ----- 0.007 0.502 0.408 0.138 RESID 40 (D): 1.931 ----- 0.054 0.138 0.634 -0.138 RESID 41 (S): -1.098 ----- -0.618 -1.023 0.531 -0.288 RESID 42 (D): 3.922 ----- 0.920 1.543 -0.978 0.535 RESID 43 (T): 5.290 ----- -0.524 1.605 -0.107 -0.259 RESID 44 (Q): 0.204 ----- -1.408 -0.045 2.769 0.782 RESID 45 (L): -2.246 ----- -1.051 -0.622 0.183 0.200 RESID 46 (G): 1.186 ----- -1.958 0.058 ----- 0.242 RESID 47 (L): -4.482 ----- 0.272 -0.398 0.652 -0.627 RESID 48 (T): -3.969 ----- -0.820 -0.971 0.763 -0.535 RESID 49 (F): -6.906 ----- -0.945 -1.729 1.170 0.107 RESID 50 (T): -2.695 ----- 0.579 0.476 3.639 1.084 RESID 51 (Y): -1.298 ----- 0.052 -0.441 0.627 -0.020 RESID 52 (M): 0.259 ----- 0.113 -4.266 -4.685 -0.172 RESID 53 (F): -2.770 ----- 0.104 0.268 -1.800 -0.665 RESID 54 (A): -2.302 ----- -0.561 -2.182 4.234 0.242 RESID 55 (D): 1.177 ----- -0.968 3.786 -0.030 0.128 RESID 56 (K): -10.833 ----- -0.026 -1.375 -0.482 0.065 RESID 57 (W): -5.160 ----- -1.981 -1.221 1.915 -1.494 RESID 58 (G): 1.342 ----- 0.651 -0.745 ----- 0.839 RESID 59 (V): -2.905 ----- -1.955 -0.706 1.100 -0.138 RESID 60 (E): 2.657 ----- 0.398 -2.338 1.450 0.994 RESID 61 (L): 2.004 ----- -0.673 -0.600 0.280 0.495 RESID 62 (V): 5.421 ----- -0.142 -0.206 0.017 0.536 RESID 63 (A): -1.019 ----- -1.191 -0.316 0.201 0.196 RESID 64 (A): -3.886 ----- 0.072 0.663 0.650 0.024 RESID 65 (T): 1.559 ----- -2.365 0.219 3.093 0.406 RESID 66 (P): ----- ----- 0.574 -0.415 0.690 ----- RESID 67 (F): 4.439 ----- -0.132 0.333 -0.486 0.787 RESID 68 (N): 0.678 ----- 0.156 -1.143 -0.330 -0.454 RESID 69 (H): 1.887 ----- 0.377 -1.275 -3.044 0.133 RESID 70 (Q): 3.677 ----- 1.037 0.541 -2.109 0.213 RESID 71 (V): 3.134 ----- -0.019 -0.508 0.681 -0.277 RESID 72 (D): 2.464 ----- 0.075 0.457 -0.385 0.213 RESID 73 (V): 1.666 ----- 0.202 0.434 0.081 -0.494 RESID 74 (K): 1.693 ----- 1.352 1.276 -1.206 0.259 RESID 75 (G): -1.285 ----- -0.598 1.390 ----- -0.092 RESID 76 (L): -0.884 ----- -0.278 -0.414 0.044 -0.487 RESID 77 (G): -2.653 ----- -1.739 -0.153 ----- -0.723 RESID 78 (P): ----- ----- 0.958 1.363 -0.114 ----- RESID 79 (G): 1.862 ----- 0.016 1.513 ----- 0.279 RESID 80 (L): 0.968 ----- 0.737 -0.388 0.727 -0.262 RESID 81 (D): -2.905 ----- 0.584 0.371 -0.181 -0.406 RESID 82 (G): -0.100 ----- -0.449 0.306 ----- -0.587 RESID 83 (K): 3.483 ----- 0.637 0.272 0.707 -0.391 RESID 84 (L): 1.215 ----- -0.444 1.526 -0.249 0.533 RESID 85 (A): 1.225 ----- -0.626 -0.364 0.547 -0.224 RESID 86 (D): 3.305 ----- 2.032 0.181 -0.697 0.137 RESID 87 (I): -2.232 ----- 0.903 0.572 0.621 -0.414 RESID 88 (K): -1.723 ----- 0.353 1.107 -0.608 -0.181 RESID 89 (Q): 1.362 ----- -0.240 -0.493 1.028 -0.286 RESID 90 (L): 2.847 ----- -1.107 0.434 -1.066 0.225 RESID 92 (P): ----- ----- -3.097 0.942 -0.867 ----- RESID 93 (T): 6.566 ----- -2.401 0.572 1.485 0.136 RESID 94 (L): 2.336 ----- -0.296 -1.191 1.431 -0.070 RESID 95 (L): 1.985 ----- 0.387 0.571 -1.445 0.974 RESID 96 (L): 0.664 ----- -0.948 -0.325 1.800 -0.353 RESID 97 (Q): -3.044 ----- -0.286 0.344 4.784 0.466 RESID 98 (Y): 2.461 ----- -0.285 -0.339 1.411 0.385 RESID 99 (Y): 7.566 ----- 1.354 -0.172 1.307 0.593 RESID 100 (P): ----- ----- 0.392 -0.260 -0.089 ----- RESID 101 (M): -2.563 ----- 2.865 -0.490 -2.183 1.379 RESID 102 (G): 8.962 ----- 1.899 1.710 ----- 1.026 RESID 103 (G): -1.882 ----- 0.027 1.023 ----- 1.082 RESID 104 (T): -3.256 ----- -0.252 1.290 1.558 -0.380 RESID 105 (N): ----- ----- -0.209 -0.497 -0.372 ----- RESID 106 (S): -3.130 ----- 1.624 0.209 0.716 -0.195 RESID 107 (A): 5.260 ----- -0.484 0.635 -0.460 0.581 RESID 108 (F): -1.208 ----- -0.862 -0.196 0.516 0.043 RESID 109 (Q): 5.086 ----- -1.847 -0.026 -0.753 0.514 RESID 110 (P): ----- ----- -1.043 -1.067 0.774 ----- RESID 111 (Y): -3.768 ----- -1.616 -1.233 -3.910 -0.224 RESID 112 (G): -6.645 ----- -0.476 0.310 ----- -0.286 RESID 113 (G): -2.168 ----- -0.627 1.902 ----- 0.914 RESID 114 (L): -4.651 ----- -0.136 0.328 0.938 -0.470 RESID 115 (G): -1.595 ----- -1.601 2.047 ----- -0.157 RESID 116 (V): -9.059 ----- -0.198 -2.407 2.035 0.913 RESID 117 (N): -3.839 ----- ----- -0.825 2.635 0.370 RESID 119 (T): ----- ----- 0.623 1.990 -0.499 ----- RESID 120 (T): -3.627 ----- -0.272 -1.848 0.857 -0.708 RESID 121 (F): 1.431 ----- 0.617 2.248 0.405 0.772 RESID 122 (F): ----- ----- 1.171 -0.102 -0.703 ----- RESID 123 (D): -3.180 ----- 0.829 0.710 -2.244 -0.314 RESID 124 (E): 0.774 ----- -0.544 -0.475 0.171 -0.225 RESID 125 (D): 0.335 ----- -0.581 -1.768 0.988 -0.053 RESID 126 (L): 3.676 ----- -0.696 -0.121 0.376 0.230 RESID 127 (A): 2.833 ----- 0.660 0.317 0.173 0.245 RESID 128 (S): 0.279 ----- 0.770 0.815 0.152 0.260 RESID 129 (N): -1.576 ----- -0.332 0.462 0.446 -0.373 RESID 130 (R): -1.242 ----- 0.938 0.124 -0.593 -0.380 RESID 131 (K): 1.838 ----- 1.388 1.128 -1.027 -0.291 RESID 132 (A): -1.078 ----- 0.686 0.715 -0.045 -0.313 RESID 133 (Q): -3.443 ----- -0.037 0.351 1.979 -0.331 RESID 134 (G): -1.930 ----- 0.284 0.885 ----- -0.103 RESID 135 (F): 1.297 ----- -0.536 -1.110 0.063 -0.111 RESID 136 (S): 3.561 ----- 0.646 0.968 -0.492 -0.012 RESID 137 (S): -3.758 ----- -1.264 0.265 0.641 -0.534 RESID 138 (M): 1.625 ----- 0.319 -0.902 1.407 -0.134 RESID 139 (K): 1.158 ----- -0.604 -0.108 1.593 0.040 RESID 140 (L): -0.160 ----- -0.252 -0.612 -0.396 -0.146 RESID 141 (Q): 1.677 ----- 0.748 0.588 0.028 0.054 RESID 142 (D): -1.403 ----- 0.455 0.584 -0.236 -0.343 RESID 143 (S): -1.100 ----- -0.765 0.960 1.581 0.030 RESID 144 (W): -2.853 ----- -0.559 -0.994 0.528 -0.584 RESID 145 (G): -3.142 ----- -0.482 0.552 ----- 0.023 RESID 148 (G): ----- ----- -0.299 0.299 ----- ----- RESID 149 (E): 3.328 ----- 0.020 -0.866 2.992 0.515 RESID 150 (L): 4.355 ----- -1.404 1.060 3.207 0.341 RESID 151 (G): 1.872 ----- -2.209 1.931 ----- -0.264 RESID 152 (F): -13.303 ----- -3.432 1.806 2.100 0.489 RESID 153 (D): -6.365 ----- 1.208 -0.883 1.553 -0.635 RESID 154 (Y): 0.759 ----- 1.375 0.160 -0.189 0.892 RESID 155 (M): -0.547 ----- -0.180 -1.224 -4.319 -0.207 RESID 156 (L): 1.424 ----- 0.245 1.504 -0.258 0.609 RESID 157 (N): -2.248 ----- -3.710 -3.578 0.296 -0.052 RESID 158 (E): -4.502 ----- -0.904 1.824 -0.231 0.263 RESID 159 (H): -5.588 ----- -0.480 2.109 3.474 0.440 RESID 160 (A): 2.104 ----- 1.179 -1.952 3.400 0.660 RESID 161 (L): -1.435 ----- -1.244 0.418 0.090 0.232 RESID 162 (F): -2.140 ----- -2.541 -0.792 1.602 0.042 RESID 163 (N): 1.481 ----- -2.513 -0.353 5.389 -1.022 RESID 164 (M): -4.944 ----- -1.194 0.624 0.359 -1.241 RESID 165 (A): -1.776 ----- -1.109 1.013 -0.709 -0.536 RESID 166 (V): -2.274 ----- -0.864 -2.635 -0.940 0.680 RESID 171 (I): ----- ----- 0.945 1.090 1.315 ----- RESID 172 (D): 1.006 ----- 0.872 0.268 0.065 0.185 RESID 173 (T): 0.746 ----- -0.655 -0.137 0.355 0.112 RESID 174 (K): 1.623 ----- 0.620 1.215 -0.231 0.150 RESID 175 (A): -0.736 ----- -0.339 -0.190 0.611 0.145 RESID 176 (S): -4.168 ----- 0.636 0.577 1.849 -0.362 RESID 177 (I): -3.090 ----- 0.391 0.316 -0.808 -0.041 RESID 178 (N): 0.808 ----- 4.285 1.525 2.286 -0.740 RESID 180 (P): ----- ----- 0.704 0.250 -0.268 ----- RESID 181 (S): 4.092 ----- 1.386 0.674 0.598 0.429 RESID 182 (A): 1.467 ----- 0.730 1.619 -0.808 0.355 RESID 183 (L): 4.268 ----- 0.869 -0.320 -0.586 -0.517 RESID 184 (G): 0.834 ----- 0.298 0.724 ----- 0.009 RESID 185 (V): 2.218 ----- -0.308 0.208 0.626 0.113 RESID 186 (N): 3.023 ----- 0.000 0.109 0.555 0.083 RESID 187 (K): 3.097 ----- 1.032 -0.716 0.695 0.144 RESID 188 (T): 3.766 ----- 1.081 1.191 -0.638 -0.085 RESID 189 (K): 3.183 ----- 0.804 0.396 -1.436 -0.231 RESID 190 (V): 1.641 ----- 0.576 0.582 0.597 -0.308 RESID 191 (D): 1.003 ----- -0.991 -0.972 -0.841 0.166 RESID 192 (V): 1.684 ----- 1.799 0.058 1.169 0.224 RESID 193 (D): 3.275 ----- 0.054 0.735 -0.028 0.242 RESID 194 (V): 0.859 ----- -0.299 -0.838 0.753 0.142 RESID 195 (D): 4.135 ----- -0.453 -0.062 -2.047 0.178 RESID 198 (V): ----- ----- -0.435 0.546 2.727 ----- RESID 199 (Y): 0.254 ----- -0.044 -0.091 0.890 0.387 RESID 200 (M): 4.349 ----- -0.344 0.241 0.444 0.890 RESID 201 (I): 5.873 ----- -0.013 0.772 -0.249 -0.559 RESID 202 (G): 1.563 ----- -1.322 1.430 ----- -0.008 RESID 203 (F): 1.033 ----- 0.133 0.571 3.276 1.169 RESID 204 (G): -1.165 ----- -0.233 1.363 ----- -0.068 RESID 205 (Y): 1.045 ----- -0.556 1.459 1.415 1.037 RESID 206 (K): 3.591 ----- -0.669 0.285 0.813 0.671 RESID 207 (F): -0.222 ----- 1.062 -1.276 1.123 0.809 RESID 208 (L): -3.285 ----- 0.624 1.179 -1.057 0.462 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 180 Average Difference: -0.113 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 192 Average Difference: 0.033 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 193 Average Difference: -0.176 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 170 Average Difference: -0.305 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 180 Average Difference: -0.085 +/- 0.502 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.495 0.815 RESID 3 (K): N 122.080 122.080 122.014 0.066 RESID 3 (K): C 173.490 173.490 175.144 -1.654 RESID 3 (K): CA 55.050 55.050 54.839 0.211 RESID 3 (K): CB 35.380 35.380 35.678 -0.298 RESID 3 (K): H 8.620 8.620 8.503 0.117 RESID 4 (A): N 120.860 120.860 121.240 -0.380 RESID 4 (A): C 178.190 178.190 178.264 -0.074 RESID 4 (A): CA 53.480 53.480 52.138 1.342 RESID 4 (A): CB 18.140 18.140 18.739 -0.599 RESID 4 (A): H 8.580 8.580 8.139 0.441 RESID 5 (G): N 112.890 112.890 111.623 1.267 RESID 5 (G): C 173.830 173.830 173.714 0.116 RESID 5 (G): CA 44.880 44.880 44.488 0.392 RESID 5 (G): H 9.210 9.210 7.728 1.482 RESID 6 (D): N 121.590 121.590 120.908 0.682 RESID 6 (D): C 174.380 174.380 174.793 -0.413 RESID 6 (D): CA 55.790 55.790 54.544 1.246 RESID 6 (D): CB 41.760 41.760 42.259 -0.499 RESID 6 (D): H 7.620 7.620 7.398 0.222 RESID 7 (F): N 120.860 120.860 124.256 -3.396 RESID 7 (F): C 174.050 174.050 174.403 -0.353 RESID 7 (F): CA 56.110 56.110 58.292 -2.182 RESID 7 (F): CB 42.550 42.550 41.136 1.414 RESID 7 (F): H 8.250 8.250 8.925 -0.675 RESID 8 (I): N 127.950 127.950 125.835 2.115 RESID 8 (I): C 174.000 174.000 174.326 -0.326 RESID 8 (I): CA 61.160 61.160 59.033 2.127 RESID 8 (I): CB 42.660 42.660 41.255 1.405 RESID 8 (I): H 9.230 9.230 9.168 0.062 RESID 9 (I): N 125.380 125.380 125.904 -0.524 RESID 9 (I): C 173.630 173.630 174.376 -0.746 RESID 9 (I): CA 59.600 59.600 60.169 -0.569 RESID 9 (I): CB 41.180 41.180 40.549 0.631 RESID 9 (I): H 8.580 8.580 8.742 -0.162 RESID 10 (R): N 124.950 124.950 125.879 -0.929 RESID 10 (R): C 175.030 175.030 174.565 0.465 RESID 10 (R): CA 53.920 53.920 54.725 -0.805 RESID 10 (R): CB 31.880 31.880 34.918 -3.038 RESID 10 (R): H 9.230 9.230 8.847 0.383 RESID 11 (G): N 105.650 105.650 109.173 -3.523 RESID 11 (G): C 172.090 172.090 171.781 0.309 RESID 11 (G): CA 44.460 44.460 43.969 0.491 RESID 11 (G): H 8.780 8.780 8.792 -0.012 RESID 12 (G): N 107.800 107.800 106.995 0.805 RESID 12 (G): C 171.460 171.460 171.780 -0.320 RESID 12 (G): CA 46.630 46.630 44.894 1.736 RESID 12 (G): H 8.510 8.510 8.294 0.216 RESID 13 (F): N 119.900 119.900 114.308 5.592 RESID 13 (F): C 174.190 174.190 173.452 0.738 RESID 13 (F): CA 56.340 56.340 55.294 1.046 RESID 13 (F): CB 41.090 41.090 41.439 -0.349 RESID 13 (F): H 8.610 8.610 8.511 0.099 RESID 14 (A): N 128.030 128.030 122.499 5.531 RESID 14 (A): C 176.560 176.560 177.778 -1.218 RESID 14 (A): CA 49.940 49.940 50.541 -0.601 RESID 14 (A): CB 20.360 20.360 21.366 -1.006 RESID 14 (A): H 9.220 9.220 8.699 0.521 RESID 15 (T): N 118.620 118.620 116.296 2.324 RESID 15 (T): CA 61.440 61.440 61.573 -0.133 RESID 15 (T): CB 71.370 71.370 69.650 1.720 RESID 15 (T): H 9.220 9.220 8.241 0.979 RESID 18 (P): C 176.690 176.690 176.193 0.497 RESID 18 (P): CA 63.610 63.610 62.607 1.003 RESID 18 (P): CB 32.440 32.440 32.758 -0.318 RESID 19 (D): N 120.320 120.320 119.162 1.158 RESID 19 (D): C 175.950 175.950 177.253 -1.303 RESID 19 (D): CA 54.710 54.710 55.280 -0.570 RESID 19 (D): CB 41.450 41.450 40.785 0.665 RESID 19 (D): H 8.330 8.330 8.509 -0.179 RESID 20 (D): N 121.990 121.990 117.657 4.333 RESID 20 (D): C 176.760 176.760 176.597 0.163 RESID 20 (D): CA 54.470 54.470 55.648 -1.178 RESID 20 (D): CB 41.310 41.310 41.522 -0.211 RESID 20 (D): H 8.240 8.240 8.234 0.006 RESID 21 (S): N 117.050 117.050 112.831 4.219 RESID 21 (S): C 175.170 175.170 173.775 1.395 RESID 21 (S): CA 59.490 59.490 58.407 1.083 RESID 21 (S): CB 64.080 64.080 64.947 -0.867 RESID 21 (S): H 8.360 8.360 7.907 0.453 RESID 22 (S): N 117.820 117.820 117.022 0.798 RESID 22 (S): C 174.940 174.940 173.632 1.308 RESID 22 (S): CA 59.160 59.160 57.868 1.292 RESID 22 (S): CB 64.110 64.110 63.431 0.679 RESID 22 (S): H 8.310 8.310 8.082 0.228 RESID 23 (S): N 117.660 117.660 118.708 -1.048 RESID 23 (S): C 174.340 174.340 173.995 0.345 RESID 23 (S): CA 59.050 59.050 58.657 0.393 RESID 23 (S): CB 64.210 64.210 63.751 0.459 RESID 23 (S): H 8.120 8.120 7.930 0.190 RESID 24 (D): N 122.590 122.590 122.529 0.061 RESID 24 (D): C 176.250 176.250 175.011 1.239 RESID 24 (D): CA 54.910 54.910 54.134 0.776 RESID 24 (D): CB 41.270 41.270 41.836 -0.566 RESID 24 (D): H 8.230 8.230 8.240 -0.010 RESID 25 (I): N 120.650 120.650 122.456 -1.806 RESID 25 (I): C 176.190 176.190 175.187 1.003 RESID 25 (I): CA 61.880 61.880 61.877 0.003 RESID 25 (I): CB 38.730 38.730 38.149 0.581 RESID 25 (I): H 7.860 7.860 8.193 -0.333 RESID 26 (K): N 124.420 124.420 124.554 -0.134 RESID 26 (K): C 176.640 176.640 176.880 -0.240 RESID 26 (K): CA 56.520 56.520 56.407 0.113 RESID 26 (K): CB 32.890 32.890 33.239 -0.349 RESID 26 (K): H 8.140 8.140 8.205 -0.065 RESID 27 (L): N 123.120 123.120 120.935 2.185 RESID 27 (L): C 177.110 177.110 176.551 0.559 RESID 27 (L): CA 55.590 55.590 54.659 0.931 RESID 27 (L): CB 42.500 42.500 43.166 -0.666 RESID 27 (L): H 8.080 8.080 7.976 0.104 RESID 28 (D): N 120.850 120.850 120.988 -0.138 RESID 28 (D): C 176.960 176.960 175.585 1.375 RESID 28 (D): CA 54.800 54.800 54.042 0.758 RESID 28 (D): CB 41.380 41.380 41.376 0.004 RESID 28 (D): H 8.180 8.180 8.433 -0.253 RESID 29 (G): N 109.800 109.800 107.743 2.057 RESID 29 (G): C 174.370 174.370 172.828 1.542 RESID 29 (G): CA 46.150 46.150 44.624 1.526 RESID 29 (G): H 8.230 8.230 7.585 0.645 RESID 30 (A): N 123.880 123.880 121.885 1.995 RESID 30 (A): C 178.040 178.040 176.668 1.372 RESID 30 (A): CA 53.140 53.140 51.452 1.688 RESID 30 (A): CB 19.350 19.350 20.597 -1.247 RESID 30 (A): H 8.040 8.040 8.125 -0.085 RESID 31 (K): N 119.800 119.800 120.992 -1.192 RESID 31 (K): C 176.770 176.770 175.267 1.503 RESID 31 (K): CA 56.870 56.870 56.911 -0.041 RESID 31 (K): CB 32.980 32.980 30.207 2.773 RESID 31 (K): H 8.060 8.060 8.591 -0.531 RESID 32 (Q): N 120.930 120.930 119.727 1.203 RESID 32 (Q): C 176.000 176.000 175.368 0.632 RESID 32 (Q): CA 56.280 56.280 54.967 1.313 RESID 32 (Q): CB 29.580 29.580 30.983 -1.403 RESID 32 (Q): H 8.170 8.170 8.253 -0.083 RESID 33 (R): N 122.370 122.370 120.053 2.317 RESID 33 (R): C 176.820 176.820 175.942 0.878 RESID 33 (R): CA 56.680 56.680 55.835 0.845 RESID 33 (R): CB 31.040 31.040 30.740 0.300 RESID 33 (R): H 8.270 8.270 8.551 -0.281 RESID 34 (G): N 110.210 110.210 110.468 -0.258 RESID 34 (G): C 174.280 174.280 173.328 0.952 RESID 34 (G): CA 45.770 45.770 45.461 0.309 RESID 34 (G): H 8.360 8.360 8.126 0.234 RESID 35 (T): N 114.100 114.100 111.115 2.985 RESID 35 (T): C 174.550 174.550 173.839 0.711 RESID 35 (T): CA 62.140 62.140 60.844 1.296 RESID 35 (T): CB 70.330 70.330 71.054 -0.724 RESID 35 (T): H 7.970 7.970 7.546 0.424 RESID 36 (K): N 123.850 123.850 120.422 3.428 RESID 36 (K): C 176.040 176.040 176.530 -0.490 RESID 36 (K): CA 56.600 56.600 56.609 -0.009 RESID 36 (K): CB 33.280 33.280 33.514 -0.234 RESID 36 (K): H 8.230 8.230 8.453 -0.223 RESID 37 (A): N 125.650 125.650 123.120 2.530 RESID 37 (A): C 177.570 177.570 176.964 0.606 RESID 37 (A): CA 52.860 52.860 52.188 0.673 RESID 37 (A): CB 19.610 19.610 18.516 1.094 RESID 37 (A): H 8.290 8.290 8.110 0.180 RESID 38 (T): N 113.350 113.350 113.618 -0.268 RESID 38 (T): C 174.540 174.540 175.958 -1.418 RESID 38 (T): CA 62.010 62.010 62.708 -0.698 RESID 38 (T): CB 70.350 70.350 69.349 1.001 RESID 38 (T): H 7.970 7.970 8.129 -0.159 RESID 39 (V): N 120.790 120.790 116.896 3.894 RESID 39 (V): C 175.620 175.620 176.148 -0.528 RESID 39 (V): CA 62.470 62.470 63.138 -0.667 RESID 39 (V): CB 32.940 32.940 31.770 1.170 RESID 39 (V): H 8.020 8.020 8.022 -0.002 RESID 40 (D): N 123.690 123.690 119.950 3.740 RESID 40 (D): C 176.190 176.190 176.681 -0.491 RESID 40 (D): CA 54.780 54.780 55.751 -0.971 RESID 40 (D): CB 41.590 41.590 41.848 -0.258 RESID 40 (D): H 8.310 8.310 7.671 0.639 RESID 41 (S): N 115.470 115.470 114.613 0.857 RESID 41 (S): C 174.170 174.170 174.999 -0.829 RESID 41 (S): CA 59.000 59.000 59.342 -0.342 RESID 41 (S): CB 64.420 64.420 64.089 0.331 RESID 41 (S): H 8.130 8.130 8.650 -0.520 RESID 42 (D): N 122.430 122.430 119.707 2.723 RESID 42 (D): C 175.740 175.740 176.078 -0.338 RESID 42 (D): CA 54.780 54.780 57.000 -2.220 RESID 42 (D): CB 41.620 41.620 39.227 2.393 RESID 42 (D): H 8.410 8.410 8.044 0.366 RESID 43 (T): N 117.580 117.580 115.087 2.493 RESID 43 (T): C 173.630 173.630 173.430 0.200 RESID 43 (T): CA 63.120 63.120 62.807 0.313 RESID 43 (T): CB 70.650 70.650 69.801 0.849 RESID 43 (T): H 8.010 8.010 8.127 -0.117 RESID 44 (Q): N 125.420 125.420 123.240 2.180 RESID 44 (Q): C 174.080 174.080 175.470 -1.390 RESID 44 (Q): CA 55.110 55.110 54.316 0.794 RESID 44 (Q): CB 31.570 31.570 31.709 -0.139 RESID 44 (Q): H 9.260 9.260 8.348 0.911 RESID 45 (L): N 124.190 124.190 125.910 -1.720 RESID 45 (L): C 175.970 175.970 177.372 -1.402 RESID 45 (L): CA 54.690 54.690 54.999 -0.309 RESID 45 (L): CB 42.270 42.270 41.698 0.572 RESID 45 (L): H 8.550 8.550 8.765 -0.215 RESID 46 (G): N 113.310 113.310 113.015 0.295 RESID 46 (G): C 171.180 171.180 172.985 -1.805 RESID 46 (G): CA 44.400 44.400 44.969 -0.569 RESID 46 (G): H 8.810 8.810 8.756 0.054 RESID 47 (L): N 123.890 123.890 128.163 -4.273 RESID 47 (L): C 175.400 175.400 175.526 -0.126 RESID 47 (L): CA 53.750 53.750 54.403 -0.653 RESID 47 (L): CB 46.800 46.800 45.031 1.769 RESID 47 (L): H 8.590 8.590 8.824 -0.234 RESID 48 (T): N 111.210 111.210 117.002 -5.792 RESID 48 (T): C 172.520 172.520 173.073 -0.553 RESID 48 (T): CA 58.950 58.950 60.746 -1.796 RESID 48 (T): CB 72.360 72.360 71.553 0.807 RESID 48 (T): H 8.620 8.620 8.470 0.150 RESID 49 (F): N 118.810 118.810 124.838 -6.028 RESID 49 (F): C 174.700 174.700 175.224 -0.524 RESID 49 (F): CA 55.080 55.080 56.520 -1.440 RESID 49 (F): CB 42.360 42.360 40.818 1.542 RESID 49 (F): H 8.410 8.410 8.322 0.088 RESID 50 (T): N 121.230 121.230 118.018 3.212 RESID 50 (T): C 173.250 173.250 173.523 -0.273 RESID 50 (T): CA 62.740 62.740 60.453 2.287 RESID 50 (T): CB 73.740 73.740 70.105 3.635 RESID 50 (T): H 9.330 9.330 8.846 0.484 RESID 51 (Y): N 126.010 126.010 123.883 2.127 RESID 51 (Y): C 174.850 174.850 175.720 -0.870 RESID 51 (Y): CA 56.240 56.240 55.564 0.676 RESID 51 (Y): CB 41.630 41.630 39.166 2.464 RESID 51 (Y): H 9.150 9.150 9.280 -0.130 RESID 52 (M): N 127.390 127.390 124.513 2.877 RESID 52 (M): C 174.490 174.490 174.414 0.076 RESID 52 (M): CA 52.450 52.450 56.540 -4.090 RESID 52 (M): CB 28.590 28.590 33.027 -4.437 RESID 52 (M): H 7.950 7.950 8.341 -0.391 RESID 53 (F): N 123.830 123.830 127.033 -3.203 RESID 53 (F): C 173.720 173.720 174.007 -0.287 RESID 53 (F): CA 57.110 57.110 57.064 0.046 RESID 53 (F): CB 39.420 39.420 40.918 -1.498 RESID 53 (F): H 7.720 7.720 8.222 -0.502 RESID 54 (A): N 125.650 125.650 125.869 -0.219 RESID 54 (A): C 175.020 175.020 175.616 -0.596 RESID 54 (A): CA 50.740 50.740 52.975 -2.235 RESID 54 (A): CB 22.700 22.700 18.596 4.104 RESID 54 (A): H 8.360 8.360 8.203 0.157 RESID 55 (D): N 118.790 118.790 121.770 -2.980 RESID 55 (D): C 174.780 174.780 176.009 -1.229 RESID 55 (D): CA 58.590 58.590 54.351 4.239 RESID 55 (D): CB 40.430 40.430 40.259 0.171 RESID 55 (D): H 8.590 8.590 8.535 0.055 RESID 56 (K): N 106.200 106.200 116.850 -10.650 RESID 56 (K): C 174.940 174.940 175.331 -0.391 RESID 56 (K): CA 55.260 55.260 56.710 -1.450 RESID 56 (K): CB 34.510 34.510 34.813 -0.303 RESID 56 (K): H 7.260 7.260 7.390 -0.130 RESID 57 (W): N 115.680 115.680 121.959 -6.279 RESID 57 (W): C 173.940 173.940 175.457 -1.517 RESID 57 (W): CA 55.410 55.410 58.488 -3.078 RESID 57 (W): CB 34.470 34.470 31.306 3.164 RESID 57 (W): H 6.570 6.570 8.178 -1.608 RESID 58 (G): N 107.610 107.610 109.389 -1.779 RESID 58 (G): C 172.730 172.730 171.933 0.797 RESID 58 (G): CA 45.050 45.050 45.465 -0.415 RESID 58 (G): H 9.260 9.260 8.082 1.178 RESID 59 (V): N 118.130 118.130 124.970 -6.840 RESID 59 (V): C 173.000 173.000 174.290 -1.290 RESID 59 (V): CA 59.950 59.950 60.712 -0.762 RESID 59 (V): CB 35.170 35.170 33.253 1.917 RESID 59 (V): H 9.030 9.030 8.207 0.823 RESID 60 (E): N 127.900 127.900 124.809 3.091 RESID 60 (E): C 174.470 174.470 174.441 0.029 RESID 60 (E): CA 52.940 52.940 53.978 -1.038 RESID 60 (E): CB 35.100 35.100 33.808 1.292 RESID 60 (E): H 9.440 9.440 8.319 1.121 RESID 61 (L): N 127.410 127.410 122.978 4.432 RESID 61 (L): C 174.950 174.950 175.228 -0.278 RESID 61 (L): CA 53.390 53.390 53.595 -0.205 RESID 61 (L): CB 45.980 45.980 46.189 -0.209 RESID 61 (L): H 8.740 8.740 7.991 0.749 RESID 62 (V): N 125.750 125.750 117.326 8.424 RESID 62 (V): C 173.960 173.960 174.219 -0.259 RESID 62 (V): CA 61.350 61.350 59.899 1.451 RESID 62 (V): CB 34.740 34.740 33.557 1.183 RESID 62 (V): H 8.790 8.790 7.816 0.974 RESID 63 (A): N 127.230 127.230 126.263 0.967 RESID 63 (A): C 173.930 173.930 175.191 -1.261 RESID 63 (A): CA 51.140 51.140 52.317 -1.177 RESID 63 (A): CB 22.500 22.500 22.133 0.367 RESID 63 (A): H 8.740 8.740 7.972 0.768 RESID 64 (A): N 120.410 120.410 124.177 -3.767 RESID 64 (A): C 176.770 176.770 176.758 0.012 RESID 64 (A): CA 51.420 51.420 50.559 0.861 RESID 64 (A): CB 22.590 22.590 20.965 1.625 RESID 64 (A): H 8.290 8.290 8.279 0.011 RESID 65 (T): N 116.130 116.130 118.019 -1.889 RESID 65 (T): C 171.220 171.220 173.703 -2.483 RESID 65 (T): CA 58.860 58.860 60.140 -1.280 RESID 65 (T): CB 72.020 72.020 69.146 2.874 RESID 65 (T): H 8.760 8.760 7.990 0.770 RESID 66 (P): C 176.720 176.720 176.546 0.174 RESID 66 (P): CA 63.610 63.610 65.057 -1.447 RESID 66 (P): CB 32.550 32.550 31.914 0.636 RESID 67 (F): N 120.360 120.360 112.857 7.503 RESID 67 (F): C 175.480 175.480 175.438 0.042 RESID 67 (F): CA 58.840 58.840 58.897 -0.057 RESID 67 (F): CB 40.170 40.170 39.906 0.264 RESID 67 (F): H 8.590 8.590 7.586 1.004 RESID 68 (N): N 119.030 119.030 118.660 0.370 RESID 68 (N): C 174.740 174.740 173.528 1.212 RESID 68 (N): CA 53.430 53.430 53.200 0.230 RESID 68 (N): CB 39.420 39.420 40.971 -1.551 RESID 68 (N): H 8.340 8.340 8.480 -0.140 RESID 69 (H): N 119.590 119.590 117.828 1.762 RESID 69 (H): C 174.370 174.370 174.741 -0.371 RESID 69 (H): CA 55.950 55.950 56.037 -0.087 RESID 69 (H): CB 29.960 29.960 30.679 -0.719 RESID 69 (H): H 8.350 8.350 8.644 -0.294 RESID 70 (Q): N 121.980 121.980 121.728 0.252 RESID 70 (Q): C 175.740 175.740 176.270 -0.530 RESID 70 (Q): CA 56.340 56.340 55.104 1.236 RESID 70 (Q): CB 29.660 29.660 27.669 1.992 RESID 70 (Q): H 8.350 8.350 8.383 -0.033 RESID 71 (V): N 120.530 120.530 118.448 2.082 RESID 71 (V): C 175.500 175.500 174.198 1.302 RESID 71 (V): CA 62.540 62.540 63.106 -0.566 RESID 71 (V): CB 33.090 33.090 31.157 1.933 RESID 71 (V): H 8.020 8.020 7.881 0.139 RESID 72 (D): N 123.910 123.910 125.092 -1.182 RESID 72 (D): C 176.300 176.300 176.962 -0.662 RESID 72 (D): CA 54.340 54.340 53.131 1.209 RESID 72 (D): CB 41.480 41.480 43.115 -1.635 RESID 72 (D): H 8.280 8.280 7.932 0.348 RESID 73 (V): N 120.580 120.580 120.011 0.569 RESID 73 (V): C 176.350 176.350 175.337 1.013 RESID 73 (V): CA 62.970 62.970 64.849 -1.879 RESID 73 (V): CB 32.550 32.550 30.563 1.987 RESID 73 (V): H 7.960 7.960 8.592 -0.632 RESID 74 (K): N 123.620 123.620 123.575 0.045 RESID 74 (K): C 177.130 177.130 176.122 1.008 RESID 74 (K): CA 57.060 57.060 55.801 1.259 RESID 74 (K): CB 32.860 32.860 33.465 -0.605 RESID 74 (K): H 8.230 8.230 8.128 0.102 RESID 75 (G): N 109.370 109.370 111.248 -1.878 RESID 75 (G): C 174.030 174.030 174.597 -0.567 RESID 75 (G): CA 45.800 45.800 44.516 1.284 RESID 75 (G): H 8.160 8.160 8.616 -0.456 RESID 76 (L): N 121.660 121.660 119.299 2.361 RESID 76 (L): C 177.410 177.410 177.216 0.194 RESID 76 (L): CA 55.410 55.410 54.677 0.733 RESID 76 (L): CB 42.790 42.790 41.078 1.712 RESID 76 (L): H 8.030 8.030 8.082 -0.053 RESID 77 (G): N 109.330 109.330 111.180 -1.850 RESID 77 (G): C 171.800 171.800 174.093 -2.293 RESID 77 (G): CA 44.990 44.990 44.530 0.460 RESID 77 (G): H 8.100 8.100 8.506 -0.406 RESID 78 (P): C 177.740 177.740 177.456 0.284 RESID 78 (P): CA 63.890 63.890 63.428 0.462 RESID 78 (P): CB 32.170 32.170 32.097 0.073 RESID 79 (G): N 109.530 109.530 107.840 1.690 RESID 79 (G): C 174.460 174.460 173.862 0.598 RESID 79 (G): CA 45.780 45.780 44.321 1.459 RESID 79 (G): H 8.410 8.410 7.752 0.658 RESID 80 (L): N 121.880 121.880 118.740 3.140 RESID 80 (L): C 177.100 177.100 176.625 0.475 RESID 80 (L): CA 55.720 55.720 55.299 0.421 RESID 80 (L): CB 42.580 42.580 42.655 -0.075 RESID 80 (L): H 8.010 8.010 8.198 -0.188 RESID 81 (D): N 119.990 119.990 119.183 0.807 RESID 81 (D): C 176.880 176.880 176.273 0.607 RESID 81 (D): CA 54.770 54.770 53.719 1.051 RESID 81 (D): CB 41.390 41.390 42.554 -1.164 RESID 81 (D): H 8.220 8.220 7.870 0.350 RESID 82 (G): N 109.270 109.270 109.124 0.146 RESID 82 (G): C 174.190 174.190 174.189 0.001 RESID 82 (G): CA 45.990 45.990 45.244 0.746 RESID 82 (G): H 8.170 8.170 8.615 -0.445 RESID 83 (K): N 121.000 121.000 117.868 3.132 RESID 83 (K): C 176.610 176.610 176.804 -0.194 RESID 83 (K): CA 56.620 56.620 56.386 0.234 RESID 83 (K): CB 33.020 33.020 33.044 -0.024 RESID 83 (K): H 7.970 7.970 8.142 -0.172 RESID 84 (L): N 123.120 123.120 119.036 4.084 RESID 84 (L): C 176.920 176.920 175.094 1.826 RESID 84 (L): CA 55.550 55.550 56.178 -0.628 RESID 84 (L): CB 42.430 42.430 43.030 -0.600 RESID 84 (L): H 8.130 8.130 8.215 -0.085 RESID 85 (A): N 123.930 123.930 122.431 1.499 RESID 85 (A): C 177.060 177.060 176.069 0.991 RESID 85 (A): CA 52.790 52.790 51.892 0.898 RESID 85 (A): CB 19.670 19.670 20.091 -0.421 RESID 85 (A): H 8.040 8.040 7.683 0.357 RESID 86 (D): N 119.760 119.760 117.944 1.816 RESID 86 (D): C 175.820 175.820 175.818 0.002 RESID 86 (D): CA 54.520 54.520 53.166 1.354 RESID 86 (D): CB 41.390 41.390 42.422 -1.032 RESID 86 (D): H 8.110 8.110 7.999 0.111 RESID 87 (I): N 120.620 120.620 115.435 5.185 RESID 87 (I): C 175.740 175.740 174.765 0.975 RESID 87 (I): CA 61.160 61.160 60.927 0.233 RESID 87 (I): CB 39.260 39.260 39.383 -0.123 RESID 87 (I): H 7.800 7.800 8.131 -0.331 RESID 88 (K): N 125.820 125.820 121.995 3.825 RESID 88 (K): C 175.340 175.340 175.175 0.165 RESID 88 (K): CA 56.300 56.300 56.759 -0.459 RESID 88 (K): CB 32.900 32.900 33.367 -0.467 RESID 88 (K): H 8.250 8.250 8.006 0.244 RESID 89 (Q): N 121.750 121.750 121.870 -0.120 RESID 89 (Q): C 175.000 175.000 174.860 0.140 RESID 89 (Q): CA 55.210 55.210 55.904 -0.694 RESID 89 (Q): CB 30.570 30.570 30.302 0.268 RESID 89 (Q): H 8.000 8.000 8.371 -0.371 RESID 90 (L): N 126.660 126.660 127.659 -0.999 RESID 90 (L): C 174.240 174.240 175.374 -1.134 RESID 90 (L): CA 52.720 52.720 52.858 -0.138 RESID 90 (L): CB 42.350 42.350 42.592 -0.242 RESID 90 (L): H 8.630 8.630 8.360 0.270 RESID 92 (P): C 173.900 173.900 176.606 -2.706 RESID 92 (P): CA 63.320 63.320 62.169 1.151 RESID 92 (P): CB 31.920 31.920 33.547 -1.627 RESID 93 (T): N 119.770 119.770 117.860 1.910 RESID 93 (T): C 171.360 171.360 173.263 -1.903 RESID 93 (T): CA 62.610 62.610 62.084 0.526 RESID 93 (T): CB 72.680 72.680 70.703 1.977 RESID 93 (T): H 8.290 8.290 8.131 0.159 RESID 94 (L): N 128.880 128.880 126.462 2.418 RESID 94 (L): C 175.130 175.130 174.232 0.898 RESID 94 (L): CA 53.520 53.520 53.742 -0.222 RESID 94 (L): CB 46.140 46.140 44.113 2.027 RESID 94 (L): H 8.680 8.680 8.224 0.456 RESID 95 (L): N 123.630 123.630 124.395 -0.765 RESID 95 (L): C 175.540 175.540 174.806 0.734 RESID 95 (L): CA 55.190 55.190 53.948 1.242 RESID 95 (L): CB 45.300 45.300 46.051 -0.751 RESID 95 (L): H 9.580 9.580 8.126 1.454 RESID 96 (L): N 123.150 123.150 124.726 -1.576 RESID 96 (L): C 174.960 174.960 175.048 -0.088 RESID 96 (L): CA 54.420 54.420 54.603 -0.184 RESID 96 (L): CB 44.560 44.560 43.904 0.656 RESID 96 (L): H 8.770 8.770 8.553 0.217 RESID 97 (Q): N 121.290 121.290 124.719 -3.429 RESID 97 (Q): C 174.380 174.380 173.842 0.538 RESID 97 (Q): CA 54.740 54.740 54.516 0.224 RESID 97 (Q): CB 36.600 36.600 31.685 4.915 RESID 97 (Q): H 9.480 9.480 8.702 0.778 RESID 98 (Y): N 122.250 122.250 124.033 -1.783 RESID 98 (Y): C 173.460 173.460 174.138 -0.678 RESID 98 (Y): CA 55.160 55.160 56.034 -0.874 RESID 98 (Y): CB 42.420 42.420 43.230 -0.810 RESID 98 (Y): H 9.010 9.010 9.107 -0.097 RESID 99 (Y): N 126.860 126.860 123.359 3.501 RESID 99 (Y): C 175.380 175.380 174.960 0.420 RESID 99 (Y): CA 54.220 54.220 55.922 -1.702 RESID 99 (Y): CB 38.890 38.890 38.155 0.735 RESID 99 (Y): H 8.300 8.300 8.280 0.020 RESID 100 (P): C 178.330 178.330 177.241 1.089 RESID 100 (P): CA 64.750 64.750 65.397 -0.646 RESID 100 (P): CB 32.130 32.130 32.087 0.043 RESID 101 (M): N 114.520 114.520 117.140 -2.620 RESID 101 (M): C 178.240 178.240 175.605 2.635 RESID 101 (M): CA 53.500 53.500 54.232 -0.732 RESID 101 (M): CB 30.160 30.160 33.138 -2.978 RESID 101 (M): H 9.390 9.390 8.050 1.340 RESID 102 (G): N 117.500 117.500 107.845 9.655 RESID 102 (G): C 175.690 175.690 174.372 1.318 RESID 102 (G): CA 46.760 46.760 44.970 1.790 RESID 102 (G): H 8.640 8.640 7.493 1.147 RESID 103 (G): N 111.030 111.030 112.137 -1.107 RESID 103 (G): C 174.070 174.070 173.955 0.115 RESID 103 (G): CA 46.140 46.140 44.875 1.265 RESID 103 (G): H 9.390 9.390 8.679 0.711 RESID 104 (T): N 109.290 109.290 114.565 -5.275 RESID 104 (T): C 174.290 174.290 174.342 -0.052 RESID 104 (T): CA 60.900 60.900 59.965 0.935 RESID 104 (T): CB 72.070 72.070 70.310 1.760 RESID 104 (T): H 7.290 7.290 7.821 -0.531 RESID 105 (N): C 175.050 175.050 174.850 0.200 RESID 105 (N): CA 52.880 52.880 53.321 -0.441 RESID 105 (N): CB 38.260 38.260 38.666 -0.406 RESID 106 (S): N 113.000 113.000 115.493 -2.493 RESID 106 (S): C 176.000 176.000 174.841 1.159 RESID 106 (S): CA 58.700 58.700 57.856 0.844 RESID 106 (S): CB 64.540 64.540 64.952 -0.412 RESID 106 (S): H 7.450 7.450 7.591 -0.141 RESID 107 (A): N 132.220 132.220 126.195 6.025 RESID 107 (A): C 176.610 176.610 177.052 -0.442 RESID 107 (A): CA 54.380 54.380 53.442 0.938 RESID 107 (A): CB 18.690 18.690 19.193 -0.503 RESID 107 (A): H 8.870 8.870 8.721 0.149 RESID 108 (F): N 116.050 116.050 116.656 -0.606 RESID 108 (F): C 174.270 174.270 175.600 -1.330 RESID 108 (F): CA 56.140 56.140 56.883 -0.743 RESID 108 (F): CB 40.520 40.520 39.791 0.729 RESID 108 (F): H 7.550 7.550 7.982 -0.432 RESID 109 (Q): N 128.260 128.260 125.109 3.151 RESID 109 (Q): C 172.300 172.300 174.466 -2.166 RESID 109 (Q): CA 52.310 52.310 52.899 -0.589 RESID 109 (Q): CB 29.050 29.050 31.005 -1.954 RESID 109 (Q): H 9.060 9.060 8.573 0.487 RESID 110 (P): C 175.020 175.020 175.730 -0.710 RESID 110 (P): CA 61.550 61.550 62.999 -1.449 RESID 110 (P): CB 33.280 33.280 32.732 0.548 RESID 111 (Y): N 115.730 115.730 114.326 1.404 RESID 111 (Y): C 173.850 173.850 173.272 0.578 RESID 111 (Y): CA 56.470 56.470 57.175 -0.705 RESID 111 (Y): CB 38.650 38.650 38.791 -0.141 RESID 111 (Y): H 8.500 8.500 8.082 0.418 RESID 112 (G): N 103.570 103.570 106.508 -2.938 RESID 112 (G): C 172.020 172.020 172.482 -0.462 RESID 112 (G): CA 43.950 43.950 43.015 0.935 RESID 112 (G): H 8.110 8.110 8.494 -0.384 RESID 113 (G): N 108.510 108.510 106.187 2.323 RESID 113 (G): C 171.540 171.540 172.323 -0.783 RESID 113 (G): CA 46.120 46.120 44.834 1.286 RESID 113 (G): H 9.080 9.080 8.517 0.563 RESID 114 (L): N 120.270 120.270 120.363 -0.093 RESID 114 (L): C 175.810 175.810 175.618 0.192 RESID 114 (L): CA 53.920 53.920 53.392 0.528 RESID 114 (L): CB 47.940 47.940 45.936 2.004 RESID 114 (L): H 8.620 8.620 8.967 -0.347 RESID 115 (G): N 110.620 110.620 109.568 1.052 RESID 115 (G): C 171.560 171.560 173.369 -1.809 RESID 115 (G): CA 46.940 46.940 43.893 3.047 RESID 115 (G): H 9.000 9.000 7.945 1.055 RESID 116 (V): N 113.600 113.600 116.680 -3.080 RESID 116 (V): C 174.120 174.120 173.068 1.052 RESID 116 (V): CA 58.970 58.970 60.700 -1.730 RESID 116 (V): CB 36.600 36.600 35.773 0.827 RESID 116 (V): H 8.680 8.680 8.611 0.069 RESID 117 (N): N 120.020 120.020 120.059 -0.039 RESID 117 (N): CA 52.190 52.190 52.902 -0.712 RESID 117 (N): CB 42.450 42.450 40.883 1.567 RESID 117 (N): H 8.840 8.840 8.338 0.502 RESID 119 (T): C 174.350 174.350 174.008 0.342 RESID 119 (T): CA 63.140 63.140 62.897 0.243 RESID 119 (T): CB 70.170 70.170 68.769 1.401 RESID 120 (T): N 114.120 114.120 112.159 1.961 RESID 120 (T): C 174.220 174.220 173.673 0.547 RESID 120 (T): CA 61.900 61.900 63.127 -1.226 RESID 120 (T): CB 70.140 70.140 68.322 1.818 RESID 120 (T): H 7.570 7.570 8.358 -0.788 RESID 121 (F): N 121.230 121.230 114.669 6.561 RESID 121 (F): C 174.910 174.910 175.624 -0.714 RESID 121 (F): CA 58.720 58.720 58.032 0.688 RESID 121 (F): CB 40.470 40.470 38.806 1.664 RESID 121 (F): H 7.830 7.830 7.865 -0.035 RESID 122 (F): C 175.070 175.070 175.321 -0.251 RESID 122 (F): CA 57.890 57.890 58.091 -0.201 RESID 122 (F): CB 39.870 39.870 40.174 -0.304 RESID 123 (D): N 122.170 122.170 121.003 1.167 RESID 123 (D): C 176.150 176.150 176.739 -0.589 RESID 123 (D): CA 54.530 54.530 54.332 0.198 RESID 123 (D): CB 41.830 41.830 42.866 -1.036 RESID 123 (D): H 7.950 7.950 8.761 -0.811 RESID 124 (E): N 122.690 122.690 123.325 -0.635 RESID 124 (E): C 176.630 176.630 177.284 -0.654 RESID 124 (E): CA 57.620 57.620 58.063 -0.443 RESID 124 (E): CB 30.450 30.450 30.043 0.407 RESID 124 (E): H 8.340 8.340 8.883 -0.543 RESID 125 (D): N 121.280 121.280 120.917 0.363 RESID 125 (D): C 176.940 176.940 177.859 -0.919 RESID 125 (D): CA 55.180 55.180 57.092 -1.912 RESID 125 (D): CB 41.220 41.220 40.477 0.743 RESID 125 (D): H 8.310 8.310 8.481 -0.171 RESID 126 (L): N 122.830 122.830 119.536 3.294 RESID 126 (L): C 178.020 178.020 178.220 -0.200 RESID 126 (L): CA 56.450 56.450 57.783 -1.333 RESID 126 (L): CB 42.150 42.150 42.283 -0.133 RESID 126 (L): H 8.010 8.010 7.615 0.395 RESID 127 (A): N 122.660 122.660 118.131 4.529 RESID 127 (A): C 178.600 178.600 177.220 1.380 RESID 127 (A): CA 53.780 53.780 53.221 0.559 RESID 127 (A): CB 19.000 19.000 19.138 -0.138 RESID 127 (A): H 8.100 8.100 7.847 0.253 RESID 128 (S): N 113.740 113.740 113.131 0.609 RESID 128 (S): C 175.010 175.010 172.939 2.071 RESID 128 (S): CA 59.580 59.580 58.908 0.672 RESID 128 (S): CB 63.800 63.800 62.775 1.025 RESID 128 (S): H 7.920 7.920 8.063 -0.143 RESID 129 (N): N 120.300 120.300 120.217 0.083 RESID 129 (N): C 175.590 175.590 175.061 0.529 RESID 129 (N): CA 54.180 54.180 53.840 0.340 RESID 129 (N): CB 38.900 38.900 38.792 0.108 RESID 129 (N): H 8.120 8.120 8.496 -0.376 RESID 130 (R): N 120.630 120.630 124.054 -3.424 RESID 130 (R): C 176.720 176.720 175.336 1.384 RESID 130 (R): CA 57.240 57.240 55.849 1.391 RESID 130 (R): CB 30.500 30.500 32.549 -2.049 RESID 130 (R): H 8.050 8.050 8.431 -0.381 RESID 131 (K): N 121.150 121.150 123.010 -1.860 RESID 131 (K): C 176.750 176.750 175.234 1.516 RESID 131 (K): CA 57.050 57.050 56.058 0.992 RESID 131 (K): CB 32.870 32.870 32.186 0.684 RESID 131 (K): H 8.020 8.020 8.596 -0.576 RESID 132 (A): N 124.110 124.110 126.384 -2.274 RESID 132 (A): C 177.680 177.680 177.844 -0.164 RESID 132 (A): CA 53.070 53.070 51.418 1.652 RESID 132 (A): CB 19.250 19.250 20.475 -1.225 RESID 132 (A): H 8.010 8.010 8.219 -0.209 RESID 133 (Q): N 118.830 118.830 119.798 -0.968 RESID 133 (Q): C 176.380 176.380 177.194 -0.814 RESID 133 (Q): CA 56.400 56.400 57.153 -0.753 RESID 133 (Q): CB 29.670 29.670 29.278 0.392 RESID 133 (Q): H 8.070 8.070 8.656 -0.586 RESID 134 (G): N 109.400 109.400 108.593 0.807 RESID 134 (G): C 174.060 174.060 173.172 0.888 RESID 134 (G): CA 45.690 45.690 44.987 0.703 RESID 134 (G): H 8.150 8.150 8.372 -0.222 RESID 135 (F): N 120.480 120.480 121.590 -1.110 RESID 135 (F): C 176.000 176.000 173.974 2.026 RESID 135 (F): CA 58.370 58.370 58.313 0.057 RESID 135 (F): CB 39.710 39.710 41.359 -1.649 RESID 135 (F): H 8.060 8.060 8.120 -0.060 RESID 136 (S): N 116.740 116.740 121.952 -5.212 RESID 136 (S): C 174.620 174.620 172.971 1.649 RESID 136 (S): CA 58.870 58.870 57.491 1.379 RESID 136 (S): CB 64.200 64.200 64.624 -0.424 RESID 136 (S): H 8.160 8.160 8.075 0.085 RESID 137 (S): N 117.650 117.650 121.861 -4.211 RESID 137 (S): C 174.410 174.410 174.005 0.405 RESID 137 (S): CA 58.880 58.880 58.258 0.622 RESID 137 (S): CB 64.140 64.140 63.454 0.686 RESID 137 (S): H 8.140 8.140 8.508 -0.368 RESID 138 (M): N 121.980 121.980 127.217 -5.237 RESID 138 (M): C 175.680 175.680 174.586 1.094 RESID 138 (M): CA 56.180 56.180 55.263 0.917 RESID 138 (M): CB 33.240 33.240 33.842 -0.602 RESID 138 (M): H 8.110 8.110 8.391 -0.281 RESID 139 (K): N 122.110 122.110 124.340 -2.230 RESID 139 (K): C 176.220 176.220 174.667 1.553 RESID 139 (K): CA 56.370 56.370 56.073 0.297 RESID 139 (K): CB 33.220 33.220 32.182 1.038 RESID 139 (K): H 8.140 8.140 8.486 -0.346 RESID 140 (L): N 123.860 123.860 122.817 1.043 RESID 140 (L): C 177.100 177.100 176.975 0.125 RESID 140 (L): CA 55.710 55.710 53.870 1.840 RESID 140 (L): CB 42.460 42.460 44.196 -1.736 RESID 140 (L): H 8.140 8.140 8.040 0.100 RESID 141 (Q): N 120.350 120.350 118.789 1.561 RESID 141 (Q): C 175.170 175.170 175.757 -0.587 RESID 141 (Q): CA 56.200 56.200 56.151 0.049 RESID 141 (Q): CB 29.950 29.950 29.534 0.416 RESID 141 (Q): H 8.210 8.210 8.394 -0.184 RESID 142 (D): N 120.950 120.950 118.792 2.158 RESID 142 (D): C 175.840 175.840 175.855 -0.015 RESID 142 (D): CA 54.700 54.700 54.571 0.129 RESID 142 (D): CB 41.760 41.760 42.409 -0.649 RESID 142 (D): H 8.120 8.120 8.315 -0.195 RESID 143 (S): N 114.880 114.880 114.938 -0.058 RESID 143 (S): C 173.290 173.290 172.838 0.452 RESID 143 (S): CA 58.450 58.450 58.851 -0.401 RESID 143 (S): CB 64.760 64.760 64.725 0.035 RESID 143 (S): H 7.960 7.960 7.991 -0.031 RESID 144 (W): N 123.110 123.110 128.592 -5.482 RESID 144 (W): C 175.880 175.880 174.968 0.912 RESID 144 (W): CA 56.420 56.420 56.658 -0.238 RESID 144 (W): CB 31.160 31.160 31.803 -0.643 RESID 144 (W): H 8.080 8.080 8.782 -0.702 RESID 145 (G): N 110.410 110.410 112.235 -1.825 RESID 145 (G): C 172.870 172.870 173.354 -0.484 RESID 145 (G): CA 45.130 45.130 45.361 -0.231 RESID 145 (G): H 8.660 8.660 8.802 -0.142 RESID 148 (G): C 171.800 171.800 173.542 -1.742 RESID 148 (G): CA 44.140 44.140 44.728 -0.588 RESID 149 (E): N 123.070 123.070 123.365 -0.295 RESID 149 (E): C 174.210 174.210 174.692 -0.482 RESID 149 (E): CA 55.120 55.120 55.200 -0.080 RESID 149 (E): CB 37.410 37.410 33.273 4.137 RESID 149 (E): H 8.550 8.550 8.254 0.296 RESID 150 (L): N 126.130 126.130 123.677 2.453 RESID 150 (L): C 174.410 174.410 175.060 -0.650 RESID 150 (L): CA 54.260 54.260 54.018 0.242 RESID 150 (L): CB 47.510 47.510 45.743 1.767 RESID 150 (L): H 8.550 8.550 7.917 0.633 RESID 151 (G): N 109.500 109.500 111.121 -1.621 RESID 151 (G): C 170.610 170.610 171.811 -1.201 RESID 151 (G): CA 45.980 45.980 45.754 0.226 RESID 151 (G): H 8.090 8.090 7.937 0.153 RESID 152 (F): N 110.960 110.960 113.945 -2.985 RESID 152 (F): C 171.510 171.510 172.946 -1.436 RESID 152 (F): CA 58.170 58.170 56.563 1.607 RESID 152 (F): CB 41.690 41.690 41.426 0.264 RESID 152 (F): H 8.380 8.380 7.321 1.059 RESID 153 (D): N 118.880 118.880 118.466 0.414 RESID 153 (D): C 176.520 176.520 174.753 1.767 RESID 153 (D): CA 52.940 52.940 52.949 -0.009 RESID 153 (D): CB 44.540 44.540 44.791 -0.251 RESID 153 (D): H 7.970 7.970 8.616 -0.646 RESID 154 (Y): N 123.630 123.630 122.341 1.289 RESID 154 (Y): C 175.610 175.610 173.652 1.958 RESID 154 (Y): CA 57.310 57.310 57.019 0.291 RESID 154 (Y): CB 42.040 42.040 40.594 1.446 RESID 154 (Y): H 9.730 9.730 8.879 0.851 RESID 155 (M): N 126.190 126.190 126.762 -0.572 RESID 155 (M): C 174.970 174.970 174.299 0.671 RESID 155 (M): CA 54.720 54.720 55.182 -0.462 RESID 155 (M): CB 28.300 28.300 32.454 -4.154 RESID 155 (M): H 8.600 8.600 8.023 0.577 RESID 156 (L): N 125.290 125.290 125.558 -0.268 RESID 156 (L): C 177.680 177.680 177.186 0.494 RESID 156 (L): CA 56.040 56.040 54.461 1.579 RESID 156 (L): CB 43.040 43.040 43.549 -0.509 RESID 156 (L): H 9.190 9.190 8.069 1.121 RESID 157 (N): N 114.690 114.690 115.704 -1.014 RESID 157 (N): C 173.640 173.640 176.639 -2.999 RESID 157 (N): CA 52.650 52.650 56.373 -3.723 RESID 157 (N): CB 37.270 37.270 36.453 0.817 RESID 157 (N): H 8.060 8.060 8.195 -0.135 RESID 158 (E): N 114.530 114.530 120.810 -6.280 RESID 158 (E): C 176.090 176.090 177.581 -1.491 RESID 158 (E): CA 60.010 60.010 58.492 1.518 RESID 158 (E): CB 29.730 29.730 29.741 -0.011 RESID 158 (E): H 8.560 8.560 8.451 0.109 RESID 159 (H): N 110.480 110.480 118.650 -8.170 RESID 159 (H): C 173.130 173.130 173.842 -0.712 RESID 159 (H): CA 56.770 56.770 54.361 2.409 RESID 159 (H): CB 32.630 32.630 29.426 3.204 RESID 159 (H): H 8.190 8.190 7.768 0.422 RESID 160 (A): N 122.890 122.890 119.726 3.164 RESID 160 (A): C 176.200 176.200 174.989 1.211 RESID 160 (A): CA 51.730 51.730 53.096 -1.366 RESID 160 (A): CB 21.560 21.560 18.822 2.739 RESID 160 (A): H 8.400 8.400 7.393 1.007 RESID 161 (L): N 116.540 116.540 117.873 -1.333 RESID 161 (L): C 174.930 174.930 176.089 -1.159 RESID 161 (L): CA 54.280 54.280 53.886 0.394 RESID 161 (L): CB 45.640 45.640 44.188 1.452 RESID 161 (L): H 8.590 8.590 7.997 0.593 RESID 162 (F): N 121.780 121.780 125.135 -3.355 RESID 162 (F): C 171.960 171.960 174.797 -2.837 RESID 162 (F): CA 56.420 56.420 56.239 0.181 RESID 162 (F): CB 43.340 43.340 41.782 1.558 RESID 162 (F): H 9.180 9.180 8.605 0.575 RESID 163 (N): N 127.850 127.850 124.867 2.983 RESID 163 (N): C 171.320 171.320 173.696 -2.376 RESID 163 (N): CA 52.340 52.340 52.210 0.130 RESID 163 (N): CB 46.410 46.410 40.329 6.081 RESID 163 (N): H 7.700 7.700 8.416 -0.716 RESID 164 (M): N 119.950 119.950 120.655 -0.705 RESID 164 (M): C 172.830 172.830 173.850 -1.020 RESID 164 (M): CA 55.180 55.180 54.753 0.427 RESID 164 (M): CB 37.770 37.770 36.971 0.799 RESID 164 (M): H 7.070 7.070 8.093 -1.023 RESID 165 (A): N 120.600 120.600 127.419 -6.819 RESID 165 (A): C 174.240 174.240 174.171 0.069 RESID 165 (A): CA 51.630 51.630 50.781 0.849 RESID 165 (A): CB 22.330 22.330 22.590 -0.260 RESID 165 (A): H 8.290 8.290 8.683 -0.393 RESID 166 (V): N 117.900 117.900 120.330 -2.430 RESID 166 (V): C 172.950 172.950 173.515 -0.565 RESID 166 (V): CA 59.710 59.710 62.225 -2.515 RESID 166 (V): CB 35.290 35.290 35.348 -0.058 RESID 166 (V): H 8.720 8.720 7.844 0.876 RESID 171 (I): C 175.750 175.750 175.514 0.236 RESID 171 (I): CA 61.720 61.720 61.424 0.296 RESID 171 (I): CB 39.300 39.300 38.851 0.449 RESID 172 (D): N 124.070 124.070 121.575 2.495 RESID 172 (D): C 176.590 176.590 175.179 1.411 RESID 172 (D): CA 54.460 54.460 54.763 -0.303 RESID 172 (D): CB 41.410 41.410 40.748 0.662 RESID 172 (D): H 8.460 8.460 8.364 0.096 RESID 173 (T): N 115.570 115.570 117.989 -2.419 RESID 173 (T): C 175.030 175.030 174.299 0.731 RESID 173 (T): CA 62.680 62.680 63.459 -0.779 RESID 173 (T): CB 69.840 69.840 68.208 1.632 RESID 173 (T): H 8.080 8.080 8.399 -0.319 RESID 174 (K): N 122.680 122.680 121.064 1.616 RESID 174 (K): C 176.340 176.340 175.984 0.356 RESID 174 (K): CA 56.820 56.820 56.940 -0.120 RESID 174 (K): CB 32.790 32.790 31.471 1.319 RESID 174 (K): H 8.180 8.180 8.464 -0.284 RESID 175 (A): N 124.050 124.050 124.881 -0.831 RESID 175 (A): C 177.550 177.550 178.142 -0.592 RESID 175 (A): CA 52.840 52.840 53.307 -0.467 RESID 175 (A): CB 19.580 19.580 19.095 0.485 RESID 175 (A): H 8.050 8.050 8.296 -0.246 RESID 176 (S): N 114.920 114.920 114.197 0.723 RESID 176 (S): C 174.240 174.240 174.271 -0.031 RESID 176 (S): CA 58.390 58.390 57.874 0.516 RESID 176 (S): CB 64.370 64.370 63.555 0.815 RESID 176 (S): H 8.070 8.070 7.693 0.377 RESID 177 (I): N 121.650 121.650 121.775 -0.125 RESID 177 (I): C 174.990 174.990 175.355 -0.365 RESID 177 (I): CA 61.570 61.570 61.338 0.232 RESID 177 (I): CB 39.100 39.100 36.488 2.612 RESID 177 (I): H 7.960 7.960 8.238 -0.278 RESID 178 (N): N 127.040 127.040 125.889 1.151 RESID 178 (N): C 179.160 179.160 175.081 4.079 RESID 178 (N): CA 55.100 55.100 53.846 1.254 RESID 178 (N): CB 41.300 41.300 39.701 1.599 RESID 178 (N): H 7.850 7.850 8.082 -0.232 RESID 180 (P): C 177.520 177.520 176.591 0.929 RESID 180 (P): CA 63.980 63.980 62.278 1.702 RESID 180 (P): CB 32.190 32.190 32.377 -0.187 RESID 181 (S): N 115.600 115.600 114.593 1.007 RESID 181 (S): C 174.710 174.710 174.326 0.384 RESID 181 (S): CA 58.900 58.900 58.389 0.511 RESID 181 (S): CB 64.070 64.070 63.456 0.614 RESID 181 (S): H 8.260 8.260 8.430 -0.170 RESID 182 (A): N 125.880 125.880 122.481 3.399 RESID 182 (A): C 177.560 177.560 176.047 1.513 RESID 182 (A): CA 53.090 53.090 52.369 0.721 RESID 182 (A): CB 19.310 19.310 18.243 1.067 RESID 182 (A): H 8.130 8.130 7.574 0.556 RESID 183 (L): N 119.980 119.980 119.981 -0.001 RESID 183 (L): C 177.850 177.850 177.896 -0.046 RESID 183 (L): CA 55.650 55.650 56.157 -0.507 RESID 183 (L): CB 42.530 42.530 42.194 0.336 RESID 183 (L): H 7.940 7.940 8.126 -0.186 RESID 184 (G): N 109.250 109.250 112.807 -3.557 RESID 184 (G): C 174.250 174.250 173.967 0.283 RESID 184 (G): CA 45.830 45.830 44.914 0.916 RESID 184 (G): H 8.150 8.150 8.608 -0.458 RESID 185 (V): N 118.830 118.830 117.138 1.692 RESID 185 (V): C 175.890 175.890 175.689 0.201 RESID 185 (V): CA 62.740 62.740 61.797 0.943 RESID 185 (V): CB 32.770 32.770 32.143 0.627 RESID 185 (V): H 7.760 7.760 7.595 0.165 RESID 186 (N): N 121.850 121.850 121.129 0.721 RESID 186 (N): C 174.970 174.970 174.852 0.118 RESID 186 (N): CA 53.590 53.590 53.692 -0.102 RESID 186 (N): CB 39.160 39.160 38.334 0.827 RESID 186 (N): H 8.380 8.380 8.631 -0.251 RESID 187 (K): N 122.120 122.120 121.628 0.492 RESID 187 (K): C 176.490 176.490 176.318 0.172 RESID 187 (K): CA 56.750 56.750 56.333 0.417 RESID 187 (K): CB 33.250 33.250 33.504 -0.254 RESID 187 (K): H 8.140 8.140 8.194 -0.054 RESID 188 (T): N 115.250 115.250 115.544 -0.294 RESID 188 (T): C 174.250 174.250 174.573 -0.323 RESID 188 (T): CA 62.360 62.360 61.920 0.440 RESID 188 (T): CB 70.280 70.280 69.578 0.702 RESID 188 (T): H 8.100 8.100 8.282 -0.182 RESID 189 (K): N 123.780 123.780 128.703 -4.923 RESID 189 (K): C 176.090 176.090 176.046 0.044 RESID 189 (K): CA 56.590 56.590 56.679 -0.089 RESID 189 (K): CB 33.350 33.350 32.078 1.272 RESID 189 (K): H 8.110 8.110 8.698 -0.588 RESID 190 (V): N 120.920 120.920 120.112 0.808 RESID 190 (V): C 175.590 175.590 176.312 -0.722 RESID 190 (V): CA 62.400 62.400 62.778 -0.378 RESID 190 (V): CB 32.990 32.990 32.694 0.296 RESID 190 (V): H 8.040 8.040 8.251 -0.211 RESID 191 (D): N 123.790 123.790 120.314 3.476 RESID 191 (D): C 175.750 175.750 176.025 -0.275 RESID 191 (D): CA 54.650 54.650 54.598 0.052 RESID 191 (D): CB 41.450 41.450 41.074 0.376 RESID 191 (D): H 8.240 8.240 8.317 -0.077 RESID 192 (V): N 118.850 118.850 116.549 2.301 RESID 192 (V): C 175.380 175.380 176.099 -0.719 RESID 192 (V): CA 62.110 62.110 63.097 -0.987 RESID 192 (V): CB 33.290 33.290 32.638 0.652 RESID 192 (V): H 7.860 7.860 7.701 0.159 RESID 193 (D): N 124.190 124.190 119.729 4.461 RESID 193 (D): C 175.630 175.630 176.018 -0.388 RESID 193 (D): CA 54.540 54.540 52.830 1.710 RESID 193 (D): CB 41.410 41.410 40.146 1.264 RESID 193 (D): H 8.310 8.310 8.265 0.045 RESID 194 (V): N 119.580 119.580 120.968 -1.388 RESID 194 (V): C 174.950 174.950 175.733 -0.783 RESID 194 (V): CA 61.770 61.770 63.012 -1.242 RESID 194 (V): CB 33.680 33.680 30.430 3.250 RESID 194 (V): H 7.890 7.890 7.741 0.149 RESID 195 (D): N 125.660 125.660 129.037 -3.377 RESID 195 (D): C 174.290 174.290 174.851 -0.561 RESID 195 (D): CA 51.940 51.940 52.484 -0.544 RESID 195 (D): CB 40.950 40.950 41.104 -0.154 RESID 195 (D): H 8.410 8.410 7.759 0.651 RESID 198 (V): C 173.940 173.940 173.932 0.008 RESID 198 (V): CA 61.270 61.270 60.196 1.074 RESID 198 (V): CB 35.910 35.910 33.895 2.015 RESID 199 (Y): N 123.780 123.780 121.301 2.479 RESID 199 (Y): C 174.150 174.150 174.249 -0.099 RESID 199 (Y): CA 56.220 56.220 57.487 -1.267 RESID 199 (Y): CB 41.660 41.660 41.959 -0.299 RESID 199 (Y): H 8.540 8.540 8.242 0.298 RESID 200 (M): N 123.920 123.920 124.187 -0.267 RESID 200 (M): C 173.810 173.810 174.488 -0.678 RESID 200 (M): CA 54.710 54.710 54.587 0.123 RESID 200 (M): CB 37.110 37.110 35.178 1.932 RESID 200 (M): H 9.130 9.130 8.265 0.865 RESID 201 (I): N 123.670 123.670 118.065 5.605 RESID 201 (I): C 174.030 174.030 173.563 0.467 RESID 201 (I): CA 59.820 59.820 58.808 1.012 RESID 201 (I): CB 41.720 41.720 41.986 -0.266 RESID 201 (I): H 8.030 8.030 8.109 -0.079 RESID 202 (G): N 112.910 112.910 109.037 3.873 RESID 202 (G): C 170.280 170.280 171.662 -1.382 RESID 202 (G): CA 46.800 46.800 45.375 1.425 RESID 202 (G): H 8.580 8.580 7.508 1.072 RESID 203 (F): N 116.240 116.240 115.586 0.654 RESID 203 (F): C 173.940 173.940 173.853 0.087 RESID 203 (F): CA 55.890 55.890 54.481 1.409 RESID 203 (F): CB 45.060 45.060 41.997 3.063 RESID 203 (F): H 8.620 8.620 8.407 0.213 RESID 204 (G): N 105.610 105.610 105.292 0.318 RESID 204 (G): C 171.190 171.190 171.732 -0.542 RESID 204 (G): CA 46.720 46.720 45.294 1.426 RESID 204 (G): H 8.960 8.960 8.673 0.287 RESID 205 (Y): N 121.160 121.160 119.213 1.947 RESID 205 (Y): C 173.030 173.030 173.488 -0.458 RESID 205 (Y): CA 57.190 57.190 57.776 -0.586 RESID 205 (Y): CB 44.400 44.400 43.249 1.151 RESID 205 (Y): H 9.380 9.380 9.394 -0.014 RESID 206 (K): N 126.970 126.970 124.581 2.389 RESID 206 (K): C 174.210 174.210 175.391 -1.181 RESID 206 (K): CA 54.770 54.770 56.660 -1.890 RESID 206 (K): CB 34.440 34.440 33.499 0.941 RESID 206 (K): H 8.380 8.380 8.731 -0.351 RESID 207 (F): N 126.330 126.330 126.725 -0.395 RESID 207 (F): C 175.020 175.020 173.963 1.057 RESID 207 (F): CA 58.170 58.170 57.841 0.329 RESID 207 (F): CB 40.920 40.920 41.075 -0.155 RESID 207 (F): H 9.290 9.290 8.445 0.845 RESID 208 (L): N 122.740 122.740 123.438 -0.698 RESID 208 (L): C 176.510 176.510 175.557 0.953 RESID 208 (L): CA 54.910 54.910 55.289 -0.379 RESID 208 (L): CB 43.830 43.830 44.501 -0.671 RESID 208 (L): H 8.310 8.310 8.027 0.283 N HA C CA CB H RESID 3 (K): 0.066 ----- -1.654 0.211 -0.298 0.117 RESID 4 (A): -0.380 ----- -0.074 1.342 -0.599 0.441 RESID 5 (G): 1.267 ----- 0.116 0.392 ----- 1.482 RESID 6 (D): 0.682 ----- -0.413 1.246 -0.499 0.222 RESID 7 (F): -3.396 ----- -0.353 -2.182 1.414 -0.675 RESID 8 (I): 2.115 ----- -0.326 2.127 1.405 0.062 RESID 9 (I): -0.524 ----- -0.746 -0.569 0.631 -0.162 RESID 10 (R): -0.929 ----- 0.465 -0.805 -3.038 0.383 RESID 11 (G): -3.523 ----- 0.309 0.491 ----- -0.012 RESID 12 (G): 0.805 ----- -0.320 1.736 ----- 0.216 RESID 13 (F): 5.592 ----- 0.738 1.046 -0.349 0.099 RESID 14 (A): 5.531 ----- -1.218 -0.601 -1.006 0.521 RESID 15 (T): 2.324 ----- ----- -0.133 1.720 0.979 RESID 18 (P): ----- ----- 0.497 1.003 -0.318 ----- RESID 19 (D): 1.158 ----- -1.303 -0.570 0.665 -0.179 RESID 20 (D): 4.333 ----- 0.163 -1.178 -0.211 0.006 RESID 21 (S): 4.219 ----- 1.395 1.083 -0.867 0.453 RESID 22 (S): 0.798 ----- 1.308 1.292 0.679 0.228 RESID 23 (S): -1.048 ----- 0.345 0.393 0.459 0.190 RESID 24 (D): 0.061 ----- 1.239 0.776 -0.566 -0.010 RESID 25 (I): -1.806 ----- 1.003 0.003 0.581 -0.333 RESID 26 (K): -0.134 ----- -0.240 0.113 -0.349 -0.065 RESID 27 (L): 2.185 ----- 0.559 0.931 -0.666 0.104 RESID 28 (D): -0.138 ----- 1.375 0.758 0.004 -0.253 RESID 29 (G): 2.057 ----- 1.542 1.526 ----- 0.645 RESID 30 (A): 1.995 ----- 1.372 1.688 -1.247 -0.085 RESID 31 (K): -1.192 ----- 1.503 -0.041 2.773 -0.531 RESID 32 (Q): 1.203 ----- 0.632 1.313 -1.403 -0.083 RESID 33 (R): 2.317 ----- 0.878 0.845 0.300 -0.281 RESID 34 (G): -0.258 ----- 0.952 0.309 ----- 0.234 RESID 35 (T): 2.985 ----- 0.711 1.296 -0.724 0.424 RESID 36 (K): 3.428 ----- -0.490 -0.009 -0.234 -0.223 RESID 37 (A): 2.530 ----- 0.606 0.673 1.094 0.180 RESID 38 (T): -0.268 ----- -1.418 -0.698 1.001 -0.159 RESID 39 (V): 3.894 ----- -0.528 -0.667 1.170 -0.002 RESID 40 (D): 3.740 ----- -0.491 -0.971 -0.258 0.639 RESID 41 (S): 0.857 ----- -0.829 -0.342 0.331 -0.520 RESID 42 (D): 2.723 ----- -0.338 -2.220 2.393 0.366 RESID 43 (T): 2.493 ----- 0.200 0.313 0.849 -0.117 RESID 44 (Q): 2.180 ----- -1.390 0.794 -0.139 0.911 RESID 45 (L): -1.720 ----- -1.402 -0.309 0.572 -0.215 RESID 46 (G): 0.295 ----- -1.805 -0.569 ----- 0.054 RESID 47 (L): -4.273 ----- -0.126 -0.653 1.769 -0.234 RESID 48 (T): -5.792 ----- -0.553 -1.796 0.807 0.150 RESID 49 (F): -6.028 ----- -0.524 -1.440 1.542 0.088 RESID 50 (T): 3.212 ----- -0.273 2.287 3.635 0.484 RESID 51 (Y): 2.127 ----- -0.870 0.676 2.464 -0.130 RESID 52 (M): 2.877 ----- 0.076 -4.090 -4.437 -0.391 RESID 53 (F): -3.203 ----- -0.287 0.046 -1.498 -0.502 RESID 54 (A): -0.219 ----- -0.596 -2.235 4.104 0.157 RESID 55 (D): -2.980 ----- -1.229 4.239 0.171 0.055 RESID 56 (K): -10.650 ----- -0.391 -1.450 -0.303 -0.130 RESID 57 (W): -6.279 ----- -1.517 -3.078 3.164 -1.608 RESID 58 (G): -1.779 ----- 0.797 -0.415 ----- 1.178 RESID 59 (V): -6.840 ----- -1.290 -0.762 1.917 0.823 RESID 60 (E): 3.091 ----- 0.029 -1.038 1.292 1.121 RESID 61 (L): 4.432 ----- -0.278 -0.205 -0.209 0.749 RESID 62 (V): 8.424 ----- -0.259 1.451 1.183 0.974 RESID 63 (A): 0.967 ----- -1.261 -1.177 0.367 0.768 RESID 64 (A): -3.767 ----- 0.012 0.861 1.625 0.011 RESID 65 (T): -1.889 ----- -2.483 -1.280 2.874 0.770 RESID 66 (P): ----- ----- 0.174 -1.447 0.636 ----- RESID 67 (F): 7.503 ----- 0.042 -0.057 0.264 1.004 RESID 68 (N): 0.370 ----- 1.212 0.230 -1.551 -0.140 RESID 69 (H): 1.762 ----- -0.371 -0.087 -0.719 -0.294 RESID 70 (Q): 0.252 ----- -0.530 1.236 1.992 -0.033 RESID 71 (V): 2.082 ----- 1.302 -0.566 1.933 0.139 RESID 72 (D): -1.182 ----- -0.662 1.209 -1.635 0.348 RESID 73 (V): 0.569 ----- 1.013 -1.879 1.987 -0.632 RESID 74 (K): 0.045 ----- 1.008 1.259 -0.605 0.102 RESID 75 (G): -1.878 ----- -0.567 1.284 ----- -0.456 RESID 76 (L): 2.361 ----- 0.194 0.733 1.712 -0.053 RESID 77 (G): -1.850 ----- -2.293 0.460 ----- -0.406 RESID 78 (P): ----- ----- 0.284 0.462 0.073 ----- RESID 79 (G): 1.690 ----- 0.598 1.459 ----- 0.658 RESID 80 (L): 3.140 ----- 0.475 0.421 -0.075 -0.188 RESID 81 (D): 0.807 ----- 0.607 1.051 -1.164 0.350 RESID 82 (G): 0.146 ----- 0.001 0.746 ----- -0.445 RESID 83 (K): 3.132 ----- -0.194 0.234 -0.024 -0.172 RESID 84 (L): 4.084 ----- 1.826 -0.628 -0.600 -0.085 RESID 85 (A): 1.499 ----- 0.991 0.898 -0.421 0.357 RESID 86 (D): 1.816 ----- 0.002 1.354 -1.032 0.111 RESID 87 (I): 5.185 ----- 0.975 0.233 -0.123 -0.331 RESID 88 (K): 3.825 ----- 0.165 -0.459 -0.467 0.244 RESID 89 (Q): -0.120 ----- 0.140 -0.694 0.268 -0.371 RESID 90 (L): -0.999 ----- -1.134 -0.138 -0.242 0.270 RESID 92 (P): ----- ----- -2.706 1.151 -1.627 ----- RESID 93 (T): 1.910 ----- -1.903 0.526 1.977 0.159 RESID 94 (L): 2.418 ----- 0.898 -0.222 2.027 0.456 RESID 95 (L): -0.765 ----- 0.734 1.242 -0.751 1.454 RESID 96 (L): -1.576 ----- -0.088 -0.184 0.656 0.217 RESID 97 (Q): -3.429 ----- 0.538 0.224 4.915 0.778 RESID 98 (Y): -1.783 ----- -0.678 -0.874 -0.810 -0.097 RESID 99 (Y): 3.501 ----- 0.420 -1.702 0.735 0.020 RESID 100 (P): ----- ----- 1.089 -0.646 0.043 ----- RESID 101 (M): -2.620 ----- 2.635 -0.732 -2.978 1.340 RESID 102 (G): 9.655 ----- 1.318 1.790 ----- 1.147 RESID 103 (G): -1.107 ----- 0.115 1.265 ----- 0.711 RESID 104 (T): -5.275 ----- -0.052 0.935 1.760 -0.531 RESID 105 (N): ----- ----- 0.200 -0.441 -0.406 ----- RESID 106 (S): -2.493 ----- 1.159 0.844 -0.412 -0.141 RESID 107 (A): 6.025 ----- -0.442 0.938 -0.503 0.149 RESID 108 (F): -0.606 ----- -1.330 -0.743 0.729 -0.432 RESID 109 (Q): 3.151 ----- -2.166 -0.589 -1.954 0.487 RESID 110 (P): ----- ----- -0.710 -1.449 0.548 ----- RESID 111 (Y): 1.404 ----- 0.578 -0.705 -0.141 0.418 RESID 112 (G): -2.938 ----- -0.462 0.935 ----- -0.384 RESID 113 (G): 2.323 ----- -0.783 1.286 ----- 0.563 RESID 114 (L): -0.093 ----- 0.192 0.528 2.004 -0.347 RESID 115 (G): 1.052 ----- -1.809 3.047 ----- 1.055 RESID 116 (V): -3.080 ----- 1.052 -1.730 0.827 0.069 RESID 117 (N): -0.039 ----- ----- -0.712 1.567 0.502 RESID 119 (T): ----- ----- 0.342 0.243 1.401 ----- RESID 120 (T): 1.961 ----- 0.547 -1.226 1.818 -0.788 RESID 121 (F): 6.561 ----- -0.714 0.688 1.664 -0.035 RESID 122 (F): ----- ----- -0.251 -0.201 -0.304 ----- RESID 123 (D): 1.167 ----- -0.589 0.198 -1.036 -0.811 RESID 124 (E): -0.635 ----- -0.654 -0.443 0.407 -0.543 RESID 125 (D): 0.363 ----- -0.919 -1.912 0.743 -0.171 RESID 126 (L): 3.294 ----- -0.200 -1.333 -0.133 0.395 RESID 127 (A): 4.529 ----- 1.380 0.559 -0.138 0.253 RESID 128 (S): 0.609 ----- 2.071 0.672 1.025 -0.143 RESID 129 (N): 0.083 ----- 0.529 0.340 0.108 -0.376 RESID 130 (R): -3.424 ----- 1.384 1.391 -2.049 -0.381 RESID 131 (K): -1.860 ----- 1.516 0.992 0.684 -0.576 RESID 132 (A): -2.274 ----- -0.164 1.652 -1.225 -0.209 RESID 133 (Q): -0.968 ----- -0.814 -0.753 0.392 -0.586 RESID 134 (G): 0.807 ----- 0.888 0.703 ----- -0.222 RESID 135 (F): -1.110 ----- 2.026 0.057 -1.649 -0.060 RESID 136 (S): -5.212 ----- 1.649 1.379 -0.424 0.085 RESID 137 (S): -4.211 ----- 0.405 0.622 0.686 -0.368 RESID 138 (M): -5.237 ----- 1.094 0.917 -0.602 -0.281 RESID 139 (K): -2.230 ----- 1.553 0.297 1.038 -0.346 RESID 140 (L): 1.043 ----- 0.125 1.840 -1.736 0.100 RESID 141 (Q): 1.561 ----- -0.587 0.049 0.416 -0.184 RESID 142 (D): 2.158 ----- -0.015 0.129 -0.649 -0.195 RESID 143 (S): -0.058 ----- 0.452 -0.401 0.035 -0.031 RESID 144 (W): -5.482 ----- 0.912 -0.238 -0.643 -0.702 RESID 145 (G): -1.825 ----- -0.484 -0.231 ----- -0.142 RESID 148 (G): ----- ----- -1.742 -0.588 ----- ----- RESID 149 (E): -0.295 ----- -0.482 -0.080 4.137 0.296 RESID 150 (L): 2.453 ----- -0.650 0.242 1.767 0.633 RESID 151 (G): -1.621 ----- -1.201 0.226 ----- 0.153 RESID 152 (F): -2.985 ----- -1.436 1.607 0.264 1.059 RESID 153 (D): 0.414 ----- 1.767 -0.009 -0.251 -0.646 RESID 154 (Y): 1.289 ----- 1.958 0.291 1.446 0.851 RESID 155 (M): -0.572 ----- 0.671 -0.462 -4.154 0.577 RESID 156 (L): -0.268 ----- 0.494 1.579 -0.509 1.121 RESID 157 (N): -1.014 ----- -2.999 -3.723 0.817 -0.135 RESID 158 (E): -6.280 ----- -1.491 1.518 -0.011 0.109 RESID 159 (H): -8.170 ----- -0.712 2.409 3.204 0.422 RESID 160 (A): 3.164 ----- 1.211 -1.366 2.739 1.007 RESID 161 (L): -1.333 ----- -1.159 0.394 1.452 0.593 RESID 162 (F): -3.355 ----- -2.837 0.181 1.558 0.575 RESID 163 (N): 2.983 ----- -2.376 0.130 6.081 -0.716 RESID 164 (M): -0.705 ----- -1.020 0.427 0.799 -1.023 RESID 165 (A): -6.819 ----- 0.069 0.849 -0.260 -0.393 RESID 166 (V): -2.430 ----- -0.565 -2.515 -0.058 0.876 RESID 171 (I): ----- ----- 0.236 0.296 0.449 ----- RESID 172 (D): 2.495 ----- 1.411 -0.303 0.662 0.096 RESID 173 (T): -2.419 ----- 0.731 -0.779 1.632 -0.319 RESID 174 (K): 1.616 ----- 0.356 -0.120 1.319 -0.284 RESID 175 (A): -0.831 ----- -0.592 -0.467 0.485 -0.246 RESID 176 (S): 0.723 ----- -0.031 0.516 0.815 0.377 RESID 177 (I): -0.125 ----- -0.365 0.232 2.612 -0.278 RESID 178 (N): 1.151 ----- 4.079 1.254 1.599 -0.232 RESID 180 (P): ----- ----- 0.929 1.702 -0.187 ----- RESID 181 (S): 1.007 ----- 0.384 0.511 0.614 -0.170 RESID 182 (A): 3.399 ----- 1.513 0.721 1.067 0.556 RESID 183 (L): -0.001 ----- -0.046 -0.507 0.336 -0.186 RESID 184 (G): -3.557 ----- 0.283 0.916 ----- -0.458 RESID 185 (V): 1.692 ----- 0.201 0.943 0.627 0.165 RESID 186 (N): 0.721 ----- 0.118 -0.102 0.827 -0.251 RESID 187 (K): 0.492 ----- 0.172 0.417 -0.254 -0.054 RESID 188 (T): -0.294 ----- -0.323 0.440 0.702 -0.182 RESID 189 (K): -4.923 ----- 0.044 -0.089 1.272 -0.588 RESID 190 (V): 0.808 ----- -0.722 -0.378 0.296 -0.211 RESID 191 (D): 3.476 ----- -0.275 0.052 0.376 -0.077 RESID 192 (V): 2.301 ----- -0.719 -0.987 0.652 0.159 RESID 193 (D): 4.461 ----- -0.388 1.710 1.264 0.045 RESID 194 (V): -1.388 ----- -0.783 -1.242 3.250 0.149 RESID 195 (D): -3.377 ----- -0.561 -0.544 -0.154 0.651 RESID 198 (V): ----- ----- 0.008 1.074 2.015 ----- RESID 199 (Y): 2.479 ----- -0.099 -1.267 -0.299 0.298 RESID 200 (M): -0.267 ----- -0.678 0.123 1.932 0.865 RESID 201 (I): 5.605 ----- 0.467 1.012 -0.266 -0.079 RESID 202 (G): 3.873 ----- -1.382 1.425 ----- 1.072 RESID 203 (F): 0.654 ----- 0.087 1.409 3.063 0.213 RESID 204 (G): 0.318 ----- -0.542 1.426 ----- 0.287 RESID 205 (Y): 1.947 ----- -0.458 -0.586 1.151 -0.014 RESID 206 (K): 2.389 ----- -1.181 -1.890 0.941 -0.351 RESID 207 (F): -0.395 ----- 1.057 0.329 -0.155 0.845 RESID 208 (L): -0.698 ----- 0.953 -0.379 -0.671 0.283 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 180 Average Difference: -0.262 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 192 Average Difference: 0.009 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 193 Average Difference: -0.140 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 170 Average Difference: -0.476 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 180 Average Difference: -0.100 +/- 0.506 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 175.077 0.233 RESID 3 (K): N 122.080 122.080 123.136 -1.056 RESID 3 (K): C 173.490 173.490 174.722 -1.232 RESID 3 (K): CA 55.050 55.050 55.371 -0.321 RESID 3 (K): CB 35.380 35.380 35.918 -0.538 RESID 3 (K): H 8.620 8.620 8.498 0.122 RESID 4 (A): N 120.860 120.860 123.845 -2.985 RESID 4 (A): C 178.190 178.190 177.981 0.209 RESID 4 (A): CA 53.480 53.480 52.178 1.302 RESID 4 (A): CB 18.140 18.140 17.864 0.276 RESID 4 (A): H 8.580 8.580 8.284 0.296 RESID 5 (G): N 112.890 112.890 113.266 -0.376 RESID 5 (G): C 173.830 173.830 173.907 -0.077 RESID 5 (G): CA 44.880 44.880 44.684 0.196 RESID 5 (G): H 9.210 9.210 8.551 0.659 RESID 6 (D): N 121.590 121.590 122.091 -0.501 RESID 6 (D): C 174.380 174.380 175.380 -1.000 RESID 6 (D): CA 55.790 55.790 55.087 0.703 RESID 6 (D): CB 41.760 41.760 41.773 -0.013 RESID 6 (D): H 7.620 7.620 7.708 -0.088 RESID 7 (F): N 120.860 120.860 122.114 -1.254 RESID 7 (F): C 174.050 174.050 175.493 -1.443 RESID 7 (F): CA 56.110 56.110 57.850 -1.740 RESID 7 (F): CB 42.550 42.550 40.657 1.893 RESID 7 (F): H 8.250 8.250 8.813 -0.563 RESID 8 (I): N 127.950 127.950 120.929 7.021 RESID 8 (I): C 174.000 174.000 174.253 -0.253 RESID 8 (I): CA 61.160 61.160 60.630 0.530 RESID 8 (I): CB 42.660 42.660 42.225 0.435 RESID 8 (I): H 9.230 9.230 8.168 1.062 RESID 9 (I): N 125.380 125.380 126.104 -0.724 RESID 9 (I): C 173.630 173.630 174.360 -0.730 RESID 9 (I): CA 59.600 59.600 60.180 -0.580 RESID 9 (I): CB 41.180 41.180 39.717 1.463 RESID 9 (I): H 8.580 8.580 8.584 -0.004 RESID 10 (R): N 124.950 124.950 125.861 -0.911 RESID 10 (R): C 175.030 175.030 175.107 -0.077 RESID 10 (R): CA 53.920 53.920 53.930 -0.010 RESID 10 (R): CB 31.880 31.880 34.012 -2.132 RESID 10 (R): H 9.230 9.230 8.915 0.315 RESID 11 (G): N 105.650 105.650 109.299 -3.649 RESID 11 (G): C 172.090 172.090 172.804 -0.714 RESID 11 (G): CA 44.460 44.460 43.615 0.845 RESID 11 (G): H 8.780 8.780 8.745 0.035 RESID 12 (G): N 107.800 107.800 107.712 0.088 RESID 12 (G): C 171.460 171.460 172.200 -0.740 RESID 12 (G): CA 46.630 46.630 43.728 2.901 RESID 12 (G): H 8.510 8.510 8.665 -0.155 RESID 13 (F): N 119.900 119.900 124.519 -4.619 RESID 13 (F): C 174.190 174.190 173.244 0.946 RESID 13 (F): CA 56.340 56.340 57.386 -1.046 RESID 13 (F): CB 41.090 41.090 43.123 -2.033 RESID 13 (F): H 8.610 8.610 8.241 0.369 RESID 14 (A): N 128.030 128.030 129.859 -1.829 RESID 14 (A): C 176.560 176.560 176.769 -0.209 RESID 14 (A): CA 49.940 49.940 50.491 -0.551 RESID 14 (A): CB 20.360 20.360 21.887 -1.526 RESID 14 (A): H 9.220 9.220 8.747 0.473 RESID 15 (T): N 118.620 118.620 115.138 3.482 RESID 15 (T): CA 61.440 61.440 61.092 0.348 RESID 15 (T): CB 71.370 71.370 71.323 0.047 RESID 15 (T): H 9.220 9.220 8.220 1.000 RESID 18 (P): C 176.690 176.690 176.744 -0.054 RESID 18 (P): CA 63.610 63.610 63.991 -0.381 RESID 18 (P): CB 32.440 32.440 32.187 0.253 RESID 19 (D): N 120.320 120.320 118.515 1.805 RESID 19 (D): C 175.950 175.950 175.687 0.263 RESID 19 (D): CA 54.710 54.710 53.827 0.883 RESID 19 (D): CB 41.450 41.450 42.236 -0.786 RESID 19 (D): H 8.330 8.330 7.696 0.634 RESID 20 (D): N 121.990 121.990 119.781 2.209 RESID 20 (D): C 176.760 176.760 176.251 0.509 RESID 20 (D): CA 54.470 54.470 54.664 -0.194 RESID 20 (D): CB 41.310 41.310 41.015 0.295 RESID 20 (D): H 8.240 8.240 8.514 -0.274 RESID 21 (S): N 117.050 117.050 112.809 4.241 RESID 21 (S): C 175.170 175.170 173.230 1.940 RESID 21 (S): CA 59.490 59.490 58.694 0.796 RESID 21 (S): CB 64.080 64.080 63.596 0.485 RESID 21 (S): H 8.360 8.360 8.133 0.227 RESID 22 (S): N 117.820 117.820 116.206 1.614 RESID 22 (S): C 174.940 174.940 172.757 2.183 RESID 22 (S): CA 59.160 59.160 57.912 1.248 RESID 22 (S): CB 64.110 64.110 64.479 -0.369 RESID 22 (S): H 8.310 8.310 8.115 0.195 RESID 23 (S): N 117.660 117.660 118.866 -1.206 RESID 23 (S): C 174.340 174.340 174.002 0.338 RESID 23 (S): CA 59.050 59.050 58.209 0.841 RESID 23 (S): CB 64.210 64.210 63.081 1.129 RESID 23 (S): H 8.120 8.120 8.630 -0.510 RESID 24 (D): N 122.590 122.590 125.035 -2.445 RESID 24 (D): C 176.250 176.250 175.945 0.305 RESID 24 (D): CA 54.910 54.910 54.553 0.357 RESID 24 (D): CB 41.270 41.270 41.508 -0.238 RESID 24 (D): H 8.230 8.230 8.669 -0.439 RESID 25 (I): N 120.650 120.650 121.667 -1.017 RESID 25 (I): C 176.190 176.190 175.619 0.571 RESID 25 (I): CA 61.880 61.880 60.879 1.001 RESID 25 (I): CB 38.730 38.730 38.976 -0.246 RESID 25 (I): H 7.860 7.860 7.958 -0.098 RESID 26 (K): N 124.420 124.420 128.337 -3.917 RESID 26 (K): C 176.640 176.640 175.829 0.811 RESID 26 (K): CA 56.520 56.520 56.417 0.103 RESID 26 (K): CB 32.890 32.890 32.329 0.561 RESID 26 (K): H 8.140 8.140 8.553 -0.413 RESID 27 (L): N 123.120 123.120 123.706 -0.586 RESID 27 (L): C 177.110 177.110 176.322 0.788 RESID 27 (L): CA 55.590 55.590 55.062 0.528 RESID 27 (L): CB 42.500 42.500 42.195 0.305 RESID 27 (L): H 8.080 8.080 8.832 -0.752 RESID 28 (D): N 120.850 120.850 119.438 1.412 RESID 28 (D): C 176.960 176.960 175.848 1.112 RESID 28 (D): CA 54.800 54.800 54.775 0.025 RESID 28 (D): CB 41.380 41.380 41.001 0.379 RESID 28 (D): H 8.180 8.180 8.013 0.167 RESID 29 (G): N 109.800 109.800 108.744 1.056 RESID 29 (G): C 174.370 174.370 174.346 0.024 RESID 29 (G): CA 46.150 46.150 44.309 1.841 RESID 29 (G): H 8.230 8.230 7.995 0.235 RESID 30 (A): N 123.880 123.880 124.508 -0.628 RESID 30 (A): C 178.040 178.040 177.892 0.148 RESID 30 (A): CA 53.140 53.140 53.698 -0.558 RESID 30 (A): CB 19.350 19.350 19.234 0.116 RESID 30 (A): H 8.040 8.040 8.271 -0.231 RESID 31 (K): N 119.800 119.800 115.659 4.141 RESID 31 (K): C 176.770 176.770 177.537 -0.767 RESID 31 (K): CA 56.870 56.870 56.219 0.651 RESID 31 (K): CB 32.980 32.980 33.449 -0.469 RESID 31 (K): H 8.060 8.060 8.048 0.012 RESID 32 (Q): N 120.930 120.930 117.563 3.367 RESID 32 (Q): C 176.000 176.000 176.347 -0.347 RESID 32 (Q): CA 56.280 56.280 58.140 -1.860 RESID 32 (Q): CB 29.580 29.580 27.825 1.755 RESID 32 (Q): H 8.170 8.170 8.404 -0.234 RESID 33 (R): N 122.370 122.370 118.996 3.374 RESID 33 (R): C 176.820 176.820 175.481 1.339 RESID 33 (R): CA 56.680 56.680 55.459 1.221 RESID 33 (R): CB 31.040 31.040 32.714 -1.674 RESID 33 (R): H 8.270 8.270 8.232 0.038 RESID 34 (G): N 110.210 110.210 109.993 0.217 RESID 34 (G): C 174.280 174.280 173.969 0.311 RESID 34 (G): CA 45.770 45.770 44.936 0.834 RESID 34 (G): H 8.360 8.360 8.487 -0.127 RESID 35 (T): N 114.100 114.100 118.502 -4.402 RESID 35 (T): C 174.550 174.550 174.891 -0.341 RESID 35 (T): CA 62.140 62.140 62.508 -0.367 RESID 35 (T): CB 70.330 70.330 68.986 1.344 RESID 35 (T): H 7.970 7.970 7.982 -0.012 RESID 36 (K): N 123.850 123.850 126.946 -3.096 RESID 36 (K): C 176.040 176.040 176.513 -0.473 RESID 36 (K): CA 56.600 56.600 56.133 0.467 RESID 36 (K): CB 33.280 33.280 32.631 0.649 RESID 36 (K): H 8.230 8.230 8.725 -0.495 RESID 37 (A): N 125.650 125.650 123.245 2.405 RESID 37 (A): C 177.570 177.570 177.099 0.471 RESID 37 (A): CA 52.860 52.860 52.811 0.049 RESID 37 (A): CB 19.610 19.610 17.476 2.134 RESID 37 (A): H 8.290 8.290 8.348 -0.058 RESID 38 (T): N 113.350 113.350 110.381 2.969 RESID 38 (T): C 174.540 174.540 173.672 0.868 RESID 38 (T): CA 62.010 62.010 62.717 -0.707 RESID 38 (T): CB 70.350 70.350 67.936 2.414 RESID 38 (T): H 7.970 7.970 7.932 0.038 RESID 39 (V): N 120.790 120.790 123.921 -3.131 RESID 39 (V): C 175.620 175.620 175.682 -0.062 RESID 39 (V): CA 62.470 62.470 62.457 0.013 RESID 39 (V): CB 32.940 32.940 33.228 -0.289 RESID 39 (V): H 8.020 8.020 8.536 -0.516 RESID 40 (D): N 123.690 123.690 119.555 4.135 RESID 40 (D): C 176.190 176.190 175.718 0.472 RESID 40 (D): CA 54.780 54.780 55.363 -0.583 RESID 40 (D): CB 41.590 41.590 40.866 0.724 RESID 40 (D): H 8.310 8.310 8.345 -0.035 RESID 41 (S): N 115.470 115.470 114.674 0.796 RESID 41 (S): C 174.170 174.170 174.958 -0.788 RESID 41 (S): CA 59.000 59.000 59.947 -0.947 RESID 41 (S): CB 64.420 64.420 63.644 0.776 RESID 41 (S): H 8.130 8.130 8.579 -0.449 RESID 42 (D): N 122.430 122.430 123.773 -1.343 RESID 42 (D): C 175.740 175.740 175.397 0.343 RESID 42 (D): CA 54.780 54.780 53.667 1.113 RESID 42 (D): CB 41.620 41.620 39.708 1.913 RESID 42 (D): H 8.410 8.410 8.423 -0.013 RESID 43 (T): N 117.580 117.580 112.863 4.717 RESID 43 (T): C 173.630 173.630 174.289 -0.659 RESID 43 (T): CA 63.120 63.120 61.711 1.409 RESID 43 (T): CB 70.650 70.650 69.975 0.675 RESID 43 (T): H 8.010 8.010 7.450 0.560 RESID 44 (Q): N 125.420 125.420 120.701 4.719 RESID 44 (Q): C 174.080 174.080 174.587 -0.507 RESID 44 (Q): CA 55.110 55.110 54.977 0.133 RESID 44 (Q): CB 31.570 31.570 30.331 1.239 RESID 44 (Q): H 9.260 9.260 8.387 0.873 RESID 45 (L): N 124.190 124.190 126.549 -2.359 RESID 45 (L): C 175.970 175.970 176.564 -0.594 RESID 45 (L): CA 54.690 54.690 54.780 -0.090 RESID 45 (L): CB 42.270 42.270 42.677 -0.407 RESID 45 (L): H 8.550 8.550 8.481 0.069 RESID 46 (G): N 113.310 113.310 112.189 1.121 RESID 46 (G): C 171.180 171.180 172.234 -1.054 RESID 46 (G): CA 44.400 44.400 43.991 0.409 RESID 46 (G): H 8.810 8.810 7.977 0.833 RESID 47 (L): N 123.890 123.890 125.232 -1.342 RESID 47 (L): C 175.400 175.400 175.530 -0.130 RESID 47 (L): CA 53.750 53.750 54.449 -0.699 RESID 47 (L): CB 46.800 46.800 44.825 1.974 RESID 47 (L): H 8.590 8.590 8.892 -0.302 RESID 48 (T): N 111.210 111.210 117.364 -6.154 RESID 48 (T): C 172.520 172.520 173.146 -0.626 RESID 48 (T): CA 58.950 58.950 60.917 -1.967 RESID 48 (T): CB 72.360 72.360 71.259 1.101 RESID 48 (T): H 8.620 8.620 8.383 0.237 RESID 49 (F): N 118.810 118.810 125.982 -7.172 RESID 49 (F): C 174.700 174.700 175.060 -0.360 RESID 49 (F): CA 55.080 55.080 55.972 -0.892 RESID 49 (F): CB 42.360 42.360 40.589 1.771 RESID 49 (F): H 8.410 8.410 8.549 -0.139 RESID 50 (T): N 121.230 121.230 116.346 4.884 RESID 50 (T): C 173.250 173.250 173.368 -0.118 RESID 50 (T): CA 62.740 62.740 60.894 1.847 RESID 50 (T): CB 73.740 73.740 69.789 3.951 RESID 50 (T): H 9.330 9.330 8.343 0.987 RESID 51 (Y): N 126.010 126.010 124.981 1.029 RESID 51 (Y): C 174.850 174.850 175.777 -0.927 RESID 51 (Y): CA 56.240 56.240 56.066 0.174 RESID 51 (Y): CB 41.630 41.630 38.899 2.731 RESID 51 (Y): H 9.150 9.150 9.127 0.023 RESID 52 (M): N 127.390 127.390 122.894 4.496 RESID 52 (M): C 174.490 174.490 175.051 -0.561 RESID 52 (M): CA 52.450 52.450 57.254 -4.804 RESID 52 (M): CB 28.590 28.590 33.426 -4.836 RESID 52 (M): H 7.950 7.950 8.310 -0.360 RESID 53 (F): N 123.830 123.830 125.193 -1.363 RESID 53 (F): C 173.720 173.720 173.982 -0.262 RESID 53 (F): CA 57.110 57.110 56.938 0.172 RESID 53 (F): CB 39.420 39.420 41.121 -1.702 RESID 53 (F): H 7.720 7.720 8.402 -0.682 RESID 54 (A): N 125.650 125.650 128.151 -2.501 RESID 54 (A): C 175.020 175.020 175.890 -0.870 RESID 54 (A): CA 50.740 50.740 53.101 -2.361 RESID 54 (A): CB 22.700 22.700 19.136 3.564 RESID 54 (A): H 8.360 8.360 8.353 0.007 RESID 55 (D): N 118.790 118.790 118.982 -0.192 RESID 55 (D): C 174.780 174.780 175.579 -0.799 RESID 55 (D): CA 58.590 58.590 53.874 4.716 RESID 55 (D): CB 40.430 40.430 39.374 1.056 RESID 55 (D): H 8.590 8.590 8.616 -0.026 RESID 56 (K): N 106.200 106.200 116.723 -10.523 RESID 56 (K): C 174.940 174.940 174.796 0.144 RESID 56 (K): CA 55.260 55.260 57.112 -1.852 RESID 56 (K): CB 34.510 34.510 34.901 -0.391 RESID 56 (K): H 7.260 7.260 7.427 -0.167 RESID 57 (W): N 115.680 115.680 120.932 -5.252 RESID 57 (W): C 173.940 173.940 175.539 -1.599 RESID 57 (W): CA 55.410 55.410 56.874 -1.464 RESID 57 (W): CB 34.470 34.470 31.435 3.035 RESID 57 (W): H 6.570 6.570 8.278 -1.708 RESID 58 (G): N 107.610 107.610 108.133 -0.523 RESID 58 (G): C 172.730 172.730 171.913 0.817 RESID 58 (G): CA 45.050 45.050 45.661 -0.611 RESID 58 (G): H 9.260 9.260 8.226 1.034 RESID 59 (V): N 118.130 118.130 119.468 -1.338 RESID 59 (V): C 173.000 173.000 173.896 -0.896 RESID 59 (V): CA 59.950 59.950 59.332 0.618 RESID 59 (V): CB 35.170 35.170 34.153 1.017 RESID 59 (V): H 9.030 9.030 7.905 1.125 RESID 60 (E): N 127.900 127.900 122.508 5.392 RESID 60 (E): C 174.470 174.470 175.191 -0.721 RESID 60 (E): CA 52.940 52.940 54.065 -1.125 RESID 60 (E): CB 35.100 35.100 33.657 1.443 RESID 60 (E): H 9.440 9.440 9.031 0.409 RESID 61 (L): N 127.410 127.410 120.583 6.827 RESID 61 (L): C 174.950 174.950 175.339 -0.389 RESID 61 (L): CA 53.390 53.390 54.298 -0.908 RESID 61 (L): CB 45.980 45.980 43.748 2.232 RESID 61 (L): H 8.740 8.740 8.132 0.608 RESID 62 (V): N 125.750 125.750 116.800 8.950 RESID 62 (V): C 173.960 173.960 174.710 -0.750 RESID 62 (V): CA 61.350 61.350 58.982 2.368 RESID 62 (V): CB 34.740 34.740 35.182 -0.442 RESID 62 (V): H 8.790 8.790 7.827 0.963 RESID 63 (A): N 127.230 127.230 122.359 4.871 RESID 63 (A): C 173.930 173.930 174.817 -0.887 RESID 63 (A): CA 51.140 51.140 52.340 -1.200 RESID 63 (A): CB 22.500 22.500 20.902 1.598 RESID 63 (A): H 8.740 8.740 8.009 0.731 RESID 64 (A): N 120.410 120.410 126.008 -5.598 RESID 64 (A): C 176.770 176.770 177.055 -0.285 RESID 64 (A): CA 51.420 51.420 50.421 0.999 RESID 64 (A): CB 22.590 22.590 20.780 1.810 RESID 64 (A): H 8.290 8.290 8.450 -0.160 RESID 65 (T): N 116.130 116.130 117.701 -1.571 RESID 65 (T): C 171.220 171.220 172.799 -1.579 RESID 65 (T): CA 58.860 58.860 60.169 -1.309 RESID 65 (T): CB 72.020 72.020 68.202 3.818 RESID 65 (T): H 8.760 8.760 8.053 0.707 RESID 66 (P): C 176.720 176.720 176.145 0.575 RESID 66 (P): CA 63.610 63.610 62.994 0.616 RESID 66 (P): CB 32.550 32.550 32.230 0.320 RESID 67 (F): N 120.360 120.360 113.261 7.099 RESID 67 (F): C 175.480 175.480 174.157 1.323 RESID 67 (F): CA 58.840 58.840 57.103 1.737 RESID 67 (F): CB 40.170 40.170 38.915 1.255 RESID 67 (F): H 8.590 8.590 7.547 1.043 RESID 68 (N): N 119.030 119.030 119.597 -0.567 RESID 68 (N): C 174.740 174.740 175.495 -0.755 RESID 68 (N): CA 53.430 53.430 52.716 0.714 RESID 68 (N): CB 39.420 39.420 39.397 0.023 RESID 68 (N): H 8.340 8.340 7.887 0.453 RESID 69 (H): N 119.590 119.590 119.311 0.279 RESID 69 (H): C 174.370 174.370 176.214 -1.844 RESID 69 (H): CA 55.950 55.950 58.069 -2.119 RESID 69 (H): CB 29.960 29.960 30.268 -0.308 RESID 69 (H): H 8.350 8.350 8.916 -0.566 RESID 70 (Q): N 121.980 121.980 116.481 5.499 RESID 70 (Q): C 175.740 175.740 175.858 -0.118 RESID 70 (Q): CA 56.340 56.340 58.201 -1.861 RESID 70 (Q): CB 29.660 29.660 28.226 1.434 RESID 70 (Q): H 8.350 8.350 8.567 -0.217 RESID 71 (V): N 120.530 120.530 120.665 -0.135 RESID 71 (V): C 175.500 175.500 173.920 1.580 RESID 71 (V): CA 62.540 62.540 62.267 0.272 RESID 71 (V): CB 33.090 33.090 32.079 1.011 RESID 71 (V): H 8.020 8.020 8.117 -0.097 RESID 72 (D): N 123.910 123.910 123.605 0.305 RESID 72 (D): C 176.300 176.300 175.636 0.664 RESID 72 (D): CA 54.340 54.340 54.260 0.080 RESID 72 (D): CB 41.480 41.480 41.085 0.395 RESID 72 (D): H 8.280 8.280 8.460 -0.180 RESID 73 (V): N 120.580 120.580 119.147 1.433 RESID 73 (V): C 176.350 176.350 175.687 0.663 RESID 73 (V): CA 62.970 62.970 62.676 0.294 RESID 73 (V): CB 32.550 32.550 32.355 0.195 RESID 73 (V): H 7.960 7.960 7.780 0.180 RESID 74 (K): N 123.620 123.620 123.113 0.507 RESID 74 (K): C 177.130 177.130 176.339 0.791 RESID 74 (K): CA 57.060 57.060 56.953 0.107 RESID 74 (K): CB 32.860 32.860 31.079 1.781 RESID 74 (K): H 8.230 8.230 8.417 -0.187 RESID 75 (G): N 109.370 109.370 110.296 -0.926 RESID 75 (G): C 174.030 174.030 174.057 -0.027 RESID 75 (G): CA 45.800 45.800 44.636 1.164 RESID 75 (G): H 8.160 8.160 8.204 -0.044 RESID 76 (L): N 121.660 121.660 121.899 -0.239 RESID 76 (L): C 177.410 177.410 177.476 -0.066 RESID 76 (L): CA 55.410 55.410 55.717 -0.307 RESID 76 (L): CB 42.790 42.790 41.881 0.909 RESID 76 (L): H 8.030 8.030 8.026 0.004 RESID 77 (G): N 109.330 109.330 113.277 -3.947 RESID 77 (G): C 171.800 171.800 172.271 -0.471 RESID 77 (G): CA 44.990 44.990 44.094 0.896 RESID 77 (G): H 8.100 8.100 8.211 -0.111 RESID 78 (P): C 177.740 177.740 176.615 1.125 RESID 78 (P): CA 63.890 63.890 63.414 0.476 RESID 78 (P): CB 32.170 32.170 31.918 0.252 RESID 79 (G): N 109.530 109.530 110.472 -0.942 RESID 79 (G): C 174.460 174.460 173.798 0.662 RESID 79 (G): CA 45.780 45.780 45.233 0.547 RESID 79 (G): H 8.410 8.410 8.344 0.066 RESID 80 (L): N 121.880 121.880 119.846 2.034 RESID 80 (L): C 177.100 177.100 176.005 1.095 RESID 80 (L): CA 55.720 55.720 56.039 -0.319 RESID 80 (L): CB 42.580 42.580 43.038 -0.458 RESID 80 (L): H 8.010 8.010 7.539 0.471 RESID 81 (D): N 119.990 119.990 120.455 -0.465 RESID 81 (D): C 176.880 176.880 175.536 1.344 RESID 81 (D): CA 54.770 54.770 54.884 -0.114 RESID 81 (D): CB 41.390 41.390 40.334 1.056 RESID 81 (D): H 8.220 8.220 8.294 -0.074 RESID 82 (G): N 109.270 109.270 107.273 1.997 RESID 82 (G): C 174.190 174.190 173.081 1.109 RESID 82 (G): CA 45.990 45.990 44.666 1.323 RESID 82 (G): H 8.170 8.170 7.791 0.379 RESID 83 (K): N 121.000 121.000 121.432 -0.432 RESID 83 (K): C 176.610 176.610 176.343 0.267 RESID 83 (K): CA 56.620 56.620 55.607 1.013 RESID 83 (K): CB 33.020 33.020 33.498 -0.478 RESID 83 (K): H 7.970 7.970 8.314 -0.344 RESID 84 (L): N 123.120 123.120 121.994 1.126 RESID 84 (L): C 176.920 176.920 175.605 1.315 RESID 84 (L): CA 55.550 55.550 54.403 1.147 RESID 84 (L): CB 42.430 42.430 44.142 -1.712 RESID 84 (L): H 8.130 8.130 8.655 -0.525 RESID 85 (A): N 123.930 123.930 122.677 1.253 RESID 85 (A): C 177.060 177.060 176.071 0.989 RESID 85 (A): CA 52.790 52.790 51.565 1.225 RESID 85 (A): CB 19.670 19.670 20.601 -0.931 RESID 85 (A): H 8.040 8.040 8.205 -0.165 RESID 86 (D): N 119.760 119.760 120.233 -0.473 RESID 86 (D): C 175.820 175.820 176.590 -0.770 RESID 86 (D): CA 54.520 54.520 54.480 0.040 RESID 86 (D): CB 41.390 41.390 41.455 -0.065 RESID 86 (D): H 8.110 8.110 8.862 -0.752 RESID 87 (I): N 120.620 120.620 116.699 3.921 RESID 87 (I): C 175.740 175.740 174.122 1.618 RESID 87 (I): CA 61.160 61.160 60.581 0.579 RESID 87 (I): CB 39.260 39.260 40.083 -0.823 RESID 87 (I): H 7.800 7.800 7.579 0.221 RESID 88 (K): N 125.820 125.820 122.477 3.343 RESID 88 (K): C 175.340 175.340 175.213 0.127 RESID 88 (K): CA 56.300 56.300 55.322 0.978 RESID 88 (K): CB 32.900 32.900 34.372 -1.472 RESID 88 (K): H 8.250 8.250 8.275 -0.025 RESID 89 (Q): N 121.750 121.750 122.327 -0.577 RESID 89 (Q): C 175.000 175.000 174.635 0.365 RESID 89 (Q): CA 55.210 55.210 56.109 -0.899 RESID 89 (Q): CB 30.570 30.570 30.055 0.515 RESID 89 (Q): H 8.000 8.000 8.516 -0.516 RESID 90 (L): N 126.660 126.660 125.606 1.054 RESID 90 (L): C 174.240 174.240 175.155 -0.915 RESID 90 (L): CA 52.720 52.720 52.650 0.070 RESID 90 (L): CB 42.350 42.350 42.745 -0.396 RESID 90 (L): H 8.630 8.630 8.257 0.373 RESID 92 (P): C 173.900 173.900 176.491 -2.591 RESID 92 (P): CA 63.320 63.320 62.253 1.067 RESID 92 (P): CB 31.920 31.920 32.664 -0.744 RESID 93 (T): N 119.770 119.770 115.273 4.497 RESID 93 (T): C 171.360 171.360 173.181 -1.821 RESID 93 (T): CA 62.610 62.610 60.968 1.643 RESID 93 (T): CB 72.680 72.680 71.000 1.680 RESID 93 (T): H 8.290 8.290 8.163 0.127 RESID 94 (L): N 128.880 128.880 126.817 2.063 RESID 94 (L): C 175.130 175.130 174.937 0.193 RESID 94 (L): CA 53.520 53.520 54.110 -0.590 RESID 94 (L): CB 46.140 46.140 44.445 1.695 RESID 94 (L): H 8.680 8.680 8.590 0.090 RESID 95 (L): N 123.630 123.630 122.086 1.544 RESID 95 (L): C 175.540 175.540 174.795 0.745 RESID 95 (L): CA 55.190 55.190 53.693 1.497 RESID 95 (L): CB 45.300 45.300 44.416 0.884 RESID 95 (L): H 9.580 9.580 8.438 1.142 RESID 96 (L): N 123.150 123.150 125.597 -2.447 RESID 96 (L): C 174.960 174.960 175.645 -0.685 RESID 96 (L): CA 54.420 54.420 55.240 -0.820 RESID 96 (L): CB 44.560 44.560 42.316 2.244 RESID 96 (L): H 8.770 8.770 8.572 0.198 RESID 97 (Q): N 121.290 121.290 121.231 0.059 RESID 97 (Q): C 174.380 174.380 173.488 0.892 RESID 97 (Q): CA 54.740 54.740 54.418 0.322 RESID 97 (Q): CB 36.600 36.600 33.342 3.258 RESID 97 (Q): H 9.480 9.480 8.433 1.047 RESID 98 (Y): N 122.250 122.250 122.429 -0.179 RESID 98 (Y): C 173.460 173.460 173.830 -0.370 RESID 98 (Y): CA 55.160 55.160 56.337 -1.177 RESID 98 (Y): CB 42.420 42.420 42.995 -0.576 RESID 98 (Y): H 9.010 9.010 8.122 0.888 RESID 99 (Y): N 126.860 126.860 123.107 3.753 RESID 99 (Y): C 175.380 175.380 175.386 -0.006 RESID 99 (Y): CA 54.220 54.220 55.143 -0.923 RESID 99 (Y): CB 38.890 38.890 37.663 1.227 RESID 99 (Y): H 8.300 8.300 7.912 0.388 RESID 100 (P): C 178.330 178.330 177.061 1.269 RESID 100 (P): CA 64.750 64.750 65.183 -0.433 RESID 100 (P): CB 32.130 32.130 32.305 -0.175 RESID 101 (M): N 114.520 114.520 118.038 -3.518 RESID 101 (M): C 178.240 178.240 175.113 3.127 RESID 101 (M): CA 53.500 53.500 54.470 -0.970 RESID 101 (M): CB 30.160 30.160 33.550 -3.390 RESID 101 (M): H 9.390 9.390 8.355 1.035 RESID 102 (G): N 117.500 117.500 108.128 9.372 RESID 102 (G): C 175.690 175.690 174.301 1.389 RESID 102 (G): CA 46.760 46.760 44.652 2.108 RESID 102 (G): H 8.640 8.640 7.644 0.996 RESID 103 (G): N 111.030 111.030 112.912 -1.882 RESID 103 (G): C 174.070 174.070 173.999 0.071 RESID 103 (G): CA 46.140 46.140 45.517 0.623 RESID 103 (G): H 9.390 9.390 7.860 1.530 RESID 104 (T): N 109.290 109.290 112.368 -3.078 RESID 104 (T): C 174.290 174.290 173.531 0.759 RESID 104 (T): CA 60.900 60.900 60.633 0.268 RESID 104 (T): CB 72.070 72.070 71.135 0.935 RESID 104 (T): H 7.290 7.290 7.992 -0.702 RESID 105 (N): C 175.050 175.050 174.652 0.398 RESID 105 (N): CA 52.880 52.880 53.155 -0.275 RESID 105 (N): CB 38.260 38.260 38.962 -0.702 RESID 106 (S): N 113.000 113.000 117.023 -4.023 RESID 106 (S): C 176.000 176.000 174.795 1.205 RESID 106 (S): CA 58.700 58.700 58.479 0.221 RESID 106 (S): CB 64.540 64.540 64.484 0.056 RESID 106 (S): H 7.450 7.450 7.640 -0.190 RESID 107 (A): N 132.220 132.220 127.789 4.431 RESID 107 (A): C 176.610 176.610 177.903 -1.293 RESID 107 (A): CA 54.380 54.380 53.761 0.619 RESID 107 (A): CB 18.690 18.690 19.090 -0.400 RESID 107 (A): H 8.870 8.870 8.592 0.278 RESID 108 (F): N 116.050 116.050 117.843 -1.793 RESID 108 (F): C 174.270 174.270 175.497 -1.227 RESID 108 (F): CA 56.140 56.140 58.068 -1.928 RESID 108 (F): CB 40.520 40.520 40.621 -0.101 RESID 108 (F): H 7.550 7.550 8.026 -0.476 RESID 109 (Q): N 128.260 128.260 122.769 5.491 RESID 109 (Q): C 172.300 172.300 173.583 -1.283 RESID 109 (Q): CA 52.310 52.310 52.758 -0.448 RESID 109 (Q): CB 29.050 29.050 30.152 -1.102 RESID 109 (Q): H 9.060 9.060 8.336 0.724 RESID 110 (P): C 175.020 175.020 175.685 -0.665 RESID 110 (P): CA 61.550 61.550 62.151 -0.601 RESID 110 (P): CB 33.280 33.280 31.529 1.751 RESID 111 (Y): N 115.730 115.730 119.923 -4.193 RESID 111 (Y): C 173.850 173.850 174.035 -0.185 RESID 111 (Y): CA 56.470 56.470 55.144 1.326 RESID 111 (Y): CB 38.650 38.650 40.891 -2.241 RESID 111 (Y): H 8.500 8.500 8.434 0.066 RESID 112 (G): N 103.570 103.570 106.736 -3.166 RESID 112 (G): C 172.020 172.020 172.679 -0.659 RESID 112 (G): CA 43.950 43.950 44.513 -0.563 RESID 112 (G): H 8.110 8.110 8.964 -0.854 RESID 113 (G): N 108.510 108.510 109.883 -1.373 RESID 113 (G): C 171.540 171.540 172.356 -0.816 RESID 113 (G): CA 46.120 46.120 44.877 1.243 RESID 113 (G): H 9.080 9.080 8.249 0.831 RESID 114 (L): N 120.270 120.270 120.420 -0.150 RESID 114 (L): C 175.810 175.810 175.287 0.523 RESID 114 (L): CA 53.920 53.920 54.389 -0.469 RESID 114 (L): CB 47.940 47.940 46.495 1.444 RESID 114 (L): H 8.620 8.620 7.803 0.817 RESID 115 (G): N 110.620 110.620 110.889 -0.269 RESID 115 (G): C 171.560 171.560 172.051 -0.491 RESID 115 (G): CA 46.940 46.940 43.690 3.250 RESID 115 (G): H 9.000 9.000 8.726 0.274 RESID 116 (V): N 113.600 113.600 118.137 -4.537 RESID 116 (V): C 174.120 174.120 173.874 0.246 RESID 116 (V): CA 58.970 58.970 61.144 -2.174 RESID 116 (V): CB 36.600 36.600 35.718 0.882 RESID 116 (V): H 8.680 8.680 7.700 0.980 RESID 117 (N): N 120.020 120.020 125.113 -5.093 RESID 117 (N): CA 52.190 52.190 52.880 -0.691 RESID 117 (N): CB 42.450 42.450 41.141 1.310 RESID 117 (N): H 8.840 8.840 8.431 0.409 RESID 119 (T): C 174.350 174.350 175.498 -1.148 RESID 119 (T): CA 63.140 63.140 60.731 2.409 RESID 119 (T): CB 70.170 70.170 71.716 -1.546 RESID 120 (T): N 114.120 114.120 118.320 -4.200 RESID 120 (T): C 174.220 174.220 175.513 -1.293 RESID 120 (T): CA 61.900 61.900 64.462 -2.562 RESID 120 (T): CB 70.140 70.140 69.121 1.019 RESID 120 (T): H 7.570 7.570 8.501 -0.931 RESID 121 (F): N 121.230 121.230 120.922 0.308 RESID 121 (F): C 174.910 174.910 176.959 -2.049 RESID 121 (F): CA 58.720 58.720 58.669 0.051 RESID 121 (F): CB 40.470 40.470 39.027 1.443 RESID 121 (F): H 7.830 7.830 8.085 -0.255 RESID 122 (F): C 175.070 175.070 175.160 -0.090 RESID 122 (F): CA 57.890 57.890 59.001 -1.111 RESID 122 (F): CB 39.870 39.870 39.536 0.334 RESID 123 (D): N 122.170 122.170 121.979 0.191 RESID 123 (D): C 176.150 176.150 175.065 1.085 RESID 123 (D): CA 54.530 54.530 55.218 -0.688 RESID 123 (D): CB 41.830 41.830 40.565 1.265 RESID 123 (D): H 7.950 7.950 8.567 -0.617 RESID 124 (E): N 122.690 122.690 120.138 2.552 RESID 124 (E): C 176.630 176.630 177.432 -0.802 RESID 124 (E): CA 57.620 57.620 57.332 0.288 RESID 124 (E): CB 30.450 30.450 30.253 0.197 RESID 124 (E): H 8.340 8.340 8.299 0.041 RESID 125 (D): N 121.280 121.280 118.965 2.315 RESID 125 (D): C 176.940 176.940 177.675 -0.735 RESID 125 (D): CA 55.180 55.180 56.127 -0.946 RESID 125 (D): CB 41.220 41.220 40.136 1.083 RESID 125 (D): H 8.310 8.310 8.540 -0.230 RESID 126 (L): N 122.830 122.830 119.061 3.769 RESID 126 (L): C 178.020 178.020 177.661 0.359 RESID 126 (L): CA 56.450 56.450 56.703 -0.253 RESID 126 (L): CB 42.150 42.150 42.119 0.031 RESID 126 (L): H 8.010 8.010 7.770 0.240 RESID 127 (A): N 122.660 122.660 119.196 3.464 RESID 127 (A): C 178.600 178.600 178.068 0.532 RESID 127 (A): CA 53.780 53.780 53.822 -0.042 RESID 127 (A): CB 19.000 19.000 19.468 -0.468 RESID 127 (A): H 8.100 8.100 7.714 0.386 RESID 128 (S): N 113.740 113.740 113.294 0.446 RESID 128 (S): C 175.010 175.010 174.017 0.993 RESID 128 (S): CA 59.580 59.580 60.772 -1.192 RESID 128 (S): CB 63.800 63.800 62.644 1.156 RESID 128 (S): H 7.920 7.920 7.925 -0.005 RESID 129 (N): N 120.300 120.300 119.313 0.987 RESID 129 (N): C 175.590 175.590 173.564 2.026 RESID 129 (N): CA 54.180 54.180 52.877 1.304 RESID 129 (N): CB 38.900 38.900 40.336 -1.436 RESID 129 (N): H 8.120 8.120 8.436 -0.316 RESID 130 (R): N 120.630 120.630 121.559 -0.929 RESID 130 (R): C 176.720 176.720 175.838 0.882 RESID 130 (R): CA 57.240 57.240 55.497 1.743 RESID 130 (R): CB 30.500 30.500 31.333 -0.833 RESID 130 (R): H 8.050 8.050 8.386 -0.336 RESID 131 (K): N 121.150 121.150 121.243 -0.093 RESID 131 (K): C 176.750 176.750 175.080 1.670 RESID 131 (K): CA 57.050 57.050 56.551 0.499 RESID 131 (K): CB 32.870 32.870 33.741 -0.871 RESID 131 (K): H 8.020 8.020 8.471 -0.451 RESID 132 (A): N 124.110 124.110 125.385 -1.275 RESID 132 (A): C 177.680 177.680 176.174 1.506 RESID 132 (A): CA 53.070 53.070 53.042 0.028 RESID 132 (A): CB 19.250 19.250 17.982 1.268 RESID 132 (A): H 8.010 8.010 8.625 -0.615 RESID 133 (Q): N 118.830 118.830 118.130 0.700 RESID 133 (Q): C 176.380 176.380 175.598 0.782 RESID 133 (Q): CA 56.400 56.400 55.489 0.911 RESID 133 (Q): CB 29.670 29.670 29.789 -0.119 RESID 133 (Q): H 8.070 8.070 8.083 -0.013 RESID 134 (G): N 109.400 109.400 110.077 -0.677 RESID 134 (G): C 174.060 174.060 173.463 0.597 RESID 134 (G): CA 45.690 45.690 45.473 0.217 RESID 134 (G): H 8.150 8.150 8.457 -0.307 RESID 135 (F): N 120.480 120.480 120.314 0.166 RESID 135 (F): C 176.000 176.000 175.643 0.357 RESID 135 (F): CA 58.370 58.370 57.773 0.597 RESID 135 (F): CB 39.710 39.710 40.050 -0.340 RESID 135 (F): H 8.060 8.060 8.231 -0.171 RESID 136 (S): N 116.740 116.740 115.067 1.673 RESID 136 (S): C 174.620 174.620 174.933 -0.313 RESID 136 (S): CA 58.870 58.870 57.805 1.065 RESID 136 (S): CB 64.200 64.200 63.684 0.515 RESID 136 (S): H 8.160 8.160 7.799 0.361 RESID 137 (S): N 117.650 117.650 118.932 -1.282 RESID 137 (S): C 174.410 174.410 174.188 0.222 RESID 137 (S): CA 58.880 58.880 57.763 1.117 RESID 137 (S): CB 64.140 64.140 63.905 0.235 RESID 137 (S): H 8.140 8.140 8.077 0.063 RESID 138 (M): N 121.980 121.980 122.334 -0.354 RESID 138 (M): C 175.680 175.680 176.090 -0.410 RESID 138 (M): CA 56.180 56.180 56.311 -0.131 RESID 138 (M): CB 33.240 33.240 33.178 0.062 RESID 138 (M): H 8.110 8.110 8.505 -0.395 RESID 139 (K): N 122.110 122.110 120.999 1.111 RESID 139 (K): C 176.220 176.220 174.617 1.603 RESID 139 (K): CA 56.370 56.370 55.399 0.971 RESID 139 (K): CB 33.220 33.220 35.288 -2.068 RESID 139 (K): H 8.140 8.140 8.632 -0.492 RESID 140 (L): N 123.860 123.860 122.330 1.530 RESID 140 (L): C 177.100 177.100 175.638 1.462 RESID 140 (L): CA 55.710 55.710 55.076 0.634 RESID 140 (L): CB 42.460 42.460 42.765 -0.305 RESID 140 (L): H 8.140 8.140 8.184 -0.044 RESID 141 (Q): N 120.350 120.350 120.593 -0.243 RESID 141 (Q): C 175.170 175.170 175.173 -0.003 RESID 141 (Q): CA 56.200 56.200 55.818 0.382 RESID 141 (Q): CB 29.950 29.950 29.337 0.613 RESID 141 (Q): H 8.210 8.210 8.457 -0.247 RESID 142 (D): N 120.950 120.950 123.879 -2.929 RESID 142 (D): C 175.840 175.840 176.333 -0.493 RESID 142 (D): CA 54.700 54.700 54.103 0.597 RESID 142 (D): CB 41.760 41.760 41.019 0.741 RESID 142 (D): H 8.120 8.120 8.766 -0.646 RESID 143 (S): N 114.880 114.880 114.692 0.188 RESID 143 (S): C 173.290 173.290 174.098 -0.808 RESID 143 (S): CA 58.450 58.450 57.915 0.535 RESID 143 (S): CB 64.760 64.760 63.374 1.386 RESID 143 (S): H 7.960 7.960 7.985 -0.025 RESID 144 (W): N 123.110 123.110 122.959 0.151 RESID 144 (W): C 175.880 175.880 176.783 -0.903 RESID 144 (W): CA 56.420 56.420 58.554 -2.134 RESID 144 (W): CB 31.160 31.160 29.964 1.196 RESID 144 (W): H 8.080 8.080 7.721 0.359 RESID 145 (G): N 110.410 110.410 113.411 -3.001 RESID 145 (G): C 172.870 172.870 173.249 -0.379 RESID 145 (G): CA 45.130 45.130 44.247 0.883 RESID 145 (G): H 8.660 8.660 8.111 0.549 RESID 148 (G): C 171.800 171.800 173.484 -1.684 RESID 148 (G): CA 44.140 44.140 44.455 -0.315 RESID 149 (E): N 123.070 123.070 121.761 1.309 RESID 149 (E): C 174.210 174.210 174.959 -0.749 RESID 149 (E): CA 55.120 55.120 56.032 -0.913 RESID 149 (E): CB 37.410 37.410 32.489 4.921 RESID 149 (E): H 8.550 8.550 8.089 0.461 RESID 150 (L): N 126.130 126.130 127.002 -0.872 RESID 150 (L): C 174.410 174.410 175.623 -1.213 RESID 150 (L): CA 54.260 54.260 53.801 0.459 RESID 150 (L): CB 47.510 47.510 46.057 1.453 RESID 150 (L): H 8.550 8.550 8.590 -0.040 RESID 151 (G): N 109.500 109.500 107.169 2.331 RESID 151 (G): C 170.610 170.610 171.755 -1.145 RESID 151 (G): CA 45.980 45.980 45.305 0.675 RESID 151 (G): H 8.090 8.090 7.892 0.198 RESID 152 (F): N 110.960 110.960 116.828 -5.868 RESID 152 (F): C 171.510 171.510 174.087 -2.577 RESID 152 (F): CA 58.170 58.170 56.048 2.122 RESID 152 (F): CB 41.690 41.690 43.250 -1.560 RESID 152 (F): H 8.380 8.380 8.084 0.296 RESID 153 (D): N 118.880 118.880 119.601 -0.721 RESID 153 (D): C 176.520 176.520 174.819 1.701 RESID 153 (D): CA 52.940 52.940 54.075 -1.135 RESID 153 (D): CB 44.540 44.540 43.808 0.732 RESID 153 (D): H 7.970 7.970 8.605 -0.635 RESID 154 (Y): N 123.630 123.630 124.749 -1.119 RESID 154 (Y): C 175.610 175.610 173.458 2.152 RESID 154 (Y): CA 57.310 57.310 57.041 0.269 RESID 154 (Y): CB 42.040 42.040 41.314 0.726 RESID 154 (Y): H 9.730 9.730 9.650 0.080 RESID 155 (M): N 126.190 126.190 123.340 2.850 RESID 155 (M): C 174.970 174.970 174.701 0.269 RESID 155 (M): CA 54.720 54.720 55.056 -0.336 RESID 155 (M): CB 28.300 28.300 33.425 -5.125 RESID 155 (M): H 8.600 8.600 8.155 0.445 RESID 156 (L): N 125.290 125.290 122.393 2.897 RESID 156 (L): C 177.680 177.680 177.200 0.480 RESID 156 (L): CA 56.040 56.040 54.419 1.621 RESID 156 (L): CB 43.040 43.040 42.946 0.094 RESID 156 (L): H 9.190 9.190 8.899 0.291 RESID 157 (N): N 114.690 114.690 116.756 -2.066 RESID 157 (N): C 173.640 173.640 177.634 -3.994 RESID 157 (N): CA 52.650 52.650 56.405 -3.755 RESID 157 (N): CB 37.270 37.270 36.356 0.914 RESID 157 (N): H 8.060 8.060 8.179 -0.119 RESID 158 (E): N 114.530 114.530 121.702 -7.172 RESID 158 (E): C 176.090 176.090 176.629 -0.539 RESID 158 (E): CA 60.010 60.010 57.949 2.061 RESID 158 (E): CB 29.730 29.730 29.788 -0.058 RESID 158 (E): H 8.560 8.560 8.236 0.324 RESID 159 (H): N 110.480 110.480 116.040 -5.560 RESID 159 (H): C 173.130 173.130 174.136 -1.006 RESID 159 (H): CA 56.770 56.770 54.997 1.773 RESID 159 (H): CB 32.630 32.630 28.784 3.846 RESID 159 (H): H 8.190 8.190 7.294 0.896 RESID 160 (A): N 122.890 122.890 120.516 2.374 RESID 160 (A): C 176.200 176.200 175.390 0.810 RESID 160 (A): CA 51.730 51.730 53.600 -1.870 RESID 160 (A): CB 21.560 21.560 18.637 2.923 RESID 160 (A): H 8.400 8.400 7.792 0.608 RESID 161 (L): N 116.540 116.540 118.435 -1.895 RESID 161 (L): C 174.930 174.930 175.969 -1.039 RESID 161 (L): CA 54.280 54.280 54.732 -0.452 RESID 161 (L): CB 45.640 45.640 44.058 1.582 RESID 161 (L): H 8.590 8.590 8.653 -0.063 RESID 162 (F): N 121.780 121.780 124.205 -2.425 RESID 162 (F): C 171.960 171.960 174.761 -2.801 RESID 162 (F): CA 56.420 56.420 56.356 0.063 RESID 162 (F): CB 43.340 43.340 41.689 1.651 RESID 162 (F): H 9.180 9.180 9.799 -0.619 RESID 163 (N): N 127.850 127.850 121.264 6.586 RESID 163 (N): C 171.320 171.320 174.381 -3.061 RESID 163 (N): CA 52.340 52.340 52.444 -0.104 RESID 163 (N): CB 46.410 46.410 42.856 3.554 RESID 163 (N): H 7.700 7.700 8.533 -0.833 RESID 164 (M): N 119.950 119.950 118.509 1.441 RESID 164 (M): C 172.830 172.830 174.534 -1.704 RESID 164 (M): CA 55.180 55.180 54.499 0.681 RESID 164 (M): CB 37.770 37.770 36.229 1.541 RESID 164 (M): H 7.070 7.070 8.862 -1.792 RESID 165 (A): N 120.600 120.600 122.302 -1.702 RESID 165 (A): C 174.240 174.240 174.631 -0.391 RESID 165 (A): CA 51.630 51.630 51.533 0.097 RESID 165 (A): CB 22.330 22.330 22.783 -0.453 RESID 165 (A): H 8.290 8.290 9.272 -0.982 RESID 166 (V): N 117.900 117.900 119.866 -1.966 RESID 166 (V): C 172.950 172.950 173.475 -0.525 RESID 166 (V): CA 59.710 59.710 60.707 -0.997 RESID 166 (V): CB 35.290 35.290 36.156 -0.866 RESID 166 (V): H 8.720 8.720 9.113 -0.393 RESID 171 (I): C 175.750 175.750 176.098 -0.348 RESID 171 (I): CA 61.720 61.720 60.643 1.077 RESID 171 (I): CB 39.300 39.300 38.333 0.967 RESID 172 (D): N 124.070 124.070 127.281 -3.211 RESID 172 (D): C 176.590 176.590 175.520 1.070 RESID 172 (D): CA 54.460 54.460 53.891 0.569 RESID 172 (D): CB 41.410 41.410 42.238 -0.828 RESID 172 (D): H 8.460 8.460 8.588 -0.128 RESID 173 (T): N 115.570 115.570 117.161 -1.591 RESID 173 (T): C 175.030 175.030 174.671 0.359 RESID 173 (T): CA 62.680 62.680 62.895 -0.215 RESID 173 (T): CB 69.840 69.840 69.802 0.038 RESID 173 (T): H 8.080 8.080 8.679 -0.599 RESID 174 (K): N 122.680 122.680 123.038 -0.358 RESID 174 (K): C 176.340 176.340 176.500 -0.160 RESID 174 (K): CA 56.820 56.820 55.836 0.984 RESID 174 (K): CB 32.790 32.790 31.907 0.883 RESID 174 (K): H 8.180 8.180 7.909 0.271 RESID 175 (A): N 124.050 124.050 125.009 -0.959 RESID 175 (A): C 177.550 177.550 177.772 -0.222 RESID 175 (A): CA 52.840 52.840 53.444 -0.604 RESID 175 (A): CB 19.580 19.580 17.202 2.378 RESID 175 (A): H 8.050 8.050 8.567 -0.517 RESID 176 (S): N 114.920 114.920 114.820 0.100 RESID 176 (S): C 174.240 174.240 173.452 0.788 RESID 176 (S): CA 58.390 58.390 59.331 -0.941 RESID 176 (S): CB 64.370 64.370 61.718 2.652 RESID 176 (S): H 8.070 8.070 8.518 -0.448 RESID 177 (I): N 121.650 121.650 119.848 1.802 RESID 177 (I): C 174.990 174.990 173.966 1.024 RESID 177 (I): CA 61.570 61.570 60.785 0.785 RESID 177 (I): CB 39.100 39.100 40.746 -1.646 RESID 177 (I): H 7.960 7.960 7.677 0.283 RESID 178 (N): N 127.040 127.040 124.986 2.054 RESID 178 (N): C 179.160 179.160 174.791 4.369 RESID 178 (N): CA 55.100 55.100 53.169 1.931 RESID 178 (N): CB 41.300 41.300 38.957 2.343 RESID 178 (N): H 7.850 7.850 8.538 -0.688 RESID 180 (P): C 177.520 177.520 176.767 0.753 RESID 180 (P): CA 63.980 63.980 63.835 0.145 RESID 180 (P): CB 32.190 32.190 31.231 0.959 RESID 181 (S): N 115.600 115.600 120.488 -4.888 RESID 181 (S): C 174.710 174.710 174.189 0.521 RESID 181 (S): CA 58.900 58.900 60.597 -1.697 RESID 181 (S): CB 64.070 64.070 62.776 1.294 RESID 181 (S): H 8.260 8.260 8.657 -0.397 RESID 182 (A): N 125.880 125.880 123.731 2.149 RESID 182 (A): C 177.560 177.560 176.893 0.667 RESID 182 (A): CA 53.090 53.090 52.936 0.154 RESID 182 (A): CB 19.310 19.310 17.429 1.881 RESID 182 (A): H 8.130 8.130 8.051 0.079 RESID 183 (L): N 119.980 119.980 119.525 0.455 RESID 183 (L): C 177.850 177.850 177.986 -0.136 RESID 183 (L): CA 55.650 55.650 55.539 0.111 RESID 183 (L): CB 42.530 42.530 41.033 1.497 RESID 183 (L): H 7.940 7.940 8.310 -0.370 RESID 184 (G): N 109.250 109.250 114.310 -5.060 RESID 184 (G): C 174.250 174.250 173.748 0.502 RESID 184 (G): CA 45.830 45.830 45.442 0.388 RESID 184 (G): H 8.150 8.150 9.037 -0.887 RESID 185 (V): N 118.830 118.830 120.348 -1.518 RESID 185 (V): C 175.890 175.890 174.231 1.659 RESID 185 (V): CA 62.740 62.740 61.736 1.004 RESID 185 (V): CB 32.770 32.770 33.859 -1.089 RESID 185 (V): H 7.760 7.760 7.690 0.070 RESID 186 (N): N 121.850 121.850 126.637 -4.787 RESID 186 (N): C 174.970 174.970 174.301 0.669 RESID 186 (N): CA 53.590 53.590 53.163 0.427 RESID 186 (N): CB 39.160 39.160 39.229 -0.069 RESID 186 (N): H 8.380 8.380 8.410 -0.030 RESID 187 (K): N 122.120 122.120 124.563 -2.443 RESID 187 (K): C 176.490 176.490 175.590 0.900 RESID 187 (K): CA 56.750 56.750 57.396 -0.646 RESID 187 (K): CB 33.250 33.250 32.939 0.311 RESID 187 (K): H 8.140 8.140 8.574 -0.434 RESID 188 (T): N 115.250 115.250 118.032 -2.782 RESID 188 (T): C 174.250 174.250 174.611 -0.361 RESID 188 (T): CA 62.360 62.360 62.706 -0.346 RESID 188 (T): CB 70.280 70.280 68.896 1.384 RESID 188 (T): H 8.100 8.100 8.532 -0.432 RESID 189 (K): N 123.780 123.780 120.166 3.614 RESID 189 (K): C 176.090 176.090 176.682 -0.592 RESID 189 (K): CA 56.590 56.590 56.405 0.185 RESID 189 (K): CB 33.350 33.350 33.248 0.102 RESID 189 (K): H 8.110 8.110 7.987 0.123 RESID 190 (V): N 120.920 120.920 119.732 1.188 RESID 190 (V): C 175.590 175.590 175.607 -0.017 RESID 190 (V): CA 62.400 62.400 62.702 -0.302 RESID 190 (V): CB 32.990 32.990 32.003 0.987 RESID 190 (V): H 8.040 8.040 7.680 0.360 RESID 191 (D): N 123.790 123.790 127.430 -3.640 RESID 191 (D): C 175.750 175.750 176.097 -0.347 RESID 191 (D): CA 54.650 54.650 55.507 -0.857 RESID 191 (D): CB 41.450 41.450 41.364 0.086 RESID 191 (D): H 8.240 8.240 8.600 -0.360 RESID 192 (V): N 118.850 118.850 117.261 1.589 RESID 192 (V): C 175.380 175.380 175.309 0.071 RESID 192 (V): CA 62.110 62.110 62.796 -0.686 RESID 192 (V): CB 33.290 33.290 31.180 2.110 RESID 192 (V): H 7.860 7.860 7.756 0.104 RESID 193 (D): N 124.190 124.190 120.798 3.392 RESID 193 (D): C 175.630 175.630 175.363 0.267 RESID 193 (D): CA 54.540 54.540 54.778 -0.238 RESID 193 (D): CB 41.410 41.410 40.878 0.532 RESID 193 (D): H 8.310 8.310 8.533 -0.223 RESID 194 (V): N 119.580 119.580 115.249 4.331 RESID 194 (V): C 174.950 174.950 175.342 -0.392 RESID 194 (V): CA 61.770 61.770 63.653 -1.883 RESID 194 (V): CB 33.680 33.680 30.116 3.564 RESID 194 (V): H 7.890 7.890 7.792 0.098 RESID 195 (D): N 125.660 125.660 128.377 -2.717 RESID 195 (D): C 174.290 174.290 174.859 -0.569 RESID 195 (D): CA 51.940 51.940 51.548 0.392 RESID 195 (D): CB 40.950 40.950 41.849 -0.899 RESID 195 (D): H 8.410 8.410 8.304 0.106 RESID 198 (V): C 173.940 173.940 175.001 -1.061 RESID 198 (V): CA 61.270 61.270 61.176 0.094 RESID 198 (V): CB 35.910 35.910 31.980 3.930 RESID 199 (Y): N 123.780 123.780 124.764 -0.984 RESID 199 (Y): C 174.150 174.150 174.014 0.136 RESID 199 (Y): CA 56.220 56.220 57.370 -1.150 RESID 199 (Y): CB 41.660 41.660 43.148 -1.488 RESID 199 (Y): H 8.540 8.540 8.140 0.400 RESID 200 (M): N 123.920 123.920 122.069 1.851 RESID 200 (M): C 173.810 173.810 174.227 -0.417 RESID 200 (M): CA 54.710 54.710 55.048 -0.338 RESID 200 (M): CB 37.110 37.110 34.831 2.279 RESID 200 (M): H 9.130 9.130 8.582 0.548 RESID 201 (I): N 123.670 123.670 125.827 -2.157 RESID 201 (I): C 174.030 174.030 173.962 0.068 RESID 201 (I): CA 59.820 59.820 58.829 0.991 RESID 201 (I): CB 41.720 41.720 42.492 -0.772 RESID 201 (I): H 8.030 8.030 8.738 -0.708 RESID 202 (G): N 112.910 112.910 113.953 -1.043 RESID 202 (G): C 170.280 170.280 172.351 -2.071 RESID 202 (G): CA 46.800 46.800 44.923 1.877 RESID 202 (G): H 8.580 8.580 8.397 0.183 RESID 203 (F): N 116.240 116.240 114.142 2.098 RESID 203 (F): C 173.940 173.940 173.474 0.466 RESID 203 (F): CA 55.890 55.890 55.928 -0.039 RESID 203 (F): CB 45.060 45.060 40.401 4.660 RESID 203 (F): H 8.620 8.620 7.631 0.989 RESID 204 (G): N 105.610 105.610 105.816 -0.206 RESID 204 (G): C 171.190 171.190 171.323 -0.133 RESID 204 (G): CA 46.720 46.720 46.117 0.603 RESID 204 (G): H 8.960 8.960 8.751 0.209 RESID 205 (Y): N 121.160 121.160 118.414 2.746 RESID 205 (Y): C 173.030 173.030 174.031 -1.001 RESID 205 (Y): CA 57.190 57.190 56.439 0.751 RESID 205 (Y): CB 44.400 44.400 43.898 0.502 RESID 205 (Y): H 9.380 9.380 8.346 1.034 RESID 206 (K): N 126.970 126.970 122.533 4.437 RESID 206 (K): C 174.210 174.210 175.190 -0.980 RESID 206 (K): CA 54.770 54.770 55.733 -0.963 RESID 206 (K): CB 34.440 34.440 32.742 1.698 RESID 206 (K): H 8.380 8.380 8.082 0.298 RESID 207 (F): N 126.330 126.330 125.753 0.577 RESID 207 (F): C 175.020 175.020 174.357 0.663 RESID 207 (F): CA 58.170 58.170 58.764 -0.594 RESID 207 (F): CB 40.920 40.920 40.507 0.413 RESID 207 (F): H 9.290 9.290 8.392 0.898 RESID 208 (L): N 122.740 122.740 123.628 -0.888 RESID 208 (L): C 176.510 176.510 175.505 1.005 RESID 208 (L): CA 54.910 54.910 54.377 0.533 RESID 208 (L): CB 43.830 43.830 44.442 -0.612 RESID 208 (L): H 8.310 8.310 7.895 0.415 N HA C CA CB H RESID 3 (K): -1.056 ----- -1.232 -0.321 -0.538 0.122 RESID 4 (A): -2.985 ----- 0.209 1.302 0.276 0.296 RESID 5 (G): -0.376 ----- -0.077 0.196 ----- 0.659 RESID 6 (D): -0.501 ----- -1.000 0.703 -0.013 -0.088 RESID 7 (F): -1.254 ----- -1.443 -1.740 1.893 -0.563 RESID 8 (I): 7.021 ----- -0.253 0.530 0.435 1.062 RESID 9 (I): -0.724 ----- -0.730 -0.580 1.463 -0.004 RESID 10 (R): -0.911 ----- -0.077 -0.010 -2.132 0.315 RESID 11 (G): -3.649 ----- -0.714 0.845 ----- 0.035 RESID 12 (G): 0.088 ----- -0.740 2.901 ----- -0.155 RESID 13 (F): -4.619 ----- 0.946 -1.046 -2.033 0.369 RESID 14 (A): -1.829 ----- -0.209 -0.551 -1.526 0.473 RESID 15 (T): 3.482 ----- ----- 0.348 0.047 1.000 RESID 18 (P): ----- ----- -0.054 -0.381 0.253 ----- RESID 19 (D): 1.805 ----- 0.263 0.883 -0.786 0.634 RESID 20 (D): 2.209 ----- 0.509 -0.194 0.295 -0.274 RESID 21 (S): 4.241 ----- 1.940 0.796 0.485 0.227 RESID 22 (S): 1.614 ----- 2.183 1.248 -0.369 0.195 RESID 23 (S): -1.206 ----- 0.338 0.841 1.129 -0.510 RESID 24 (D): -2.445 ----- 0.305 0.357 -0.238 -0.439 RESID 25 (I): -1.017 ----- 0.571 1.001 -0.246 -0.098 RESID 26 (K): -3.917 ----- 0.811 0.103 0.561 -0.413 RESID 27 (L): -0.586 ----- 0.788 0.528 0.305 -0.752 RESID 28 (D): 1.412 ----- 1.112 0.025 0.379 0.167 RESID 29 (G): 1.056 ----- 0.024 1.841 ----- 0.235 RESID 30 (A): -0.628 ----- 0.148 -0.558 0.116 -0.231 RESID 31 (K): 4.141 ----- -0.767 0.651 -0.469 0.012 RESID 32 (Q): 3.367 ----- -0.347 -1.860 1.755 -0.234 RESID 33 (R): 3.374 ----- 1.339 1.221 -1.674 0.038 RESID 34 (G): 0.217 ----- 0.311 0.834 ----- -0.127 RESID 35 (T): -4.402 ----- -0.341 -0.367 1.344 -0.012 RESID 36 (K): -3.096 ----- -0.473 0.467 0.649 -0.495 RESID 37 (A): 2.405 ----- 0.471 0.049 2.134 -0.058 RESID 38 (T): 2.969 ----- 0.868 -0.707 2.414 0.038 RESID 39 (V): -3.131 ----- -0.062 0.013 -0.289 -0.516 RESID 40 (D): 4.135 ----- 0.472 -0.583 0.724 -0.035 RESID 41 (S): 0.796 ----- -0.788 -0.947 0.776 -0.449 RESID 42 (D): -1.343 ----- 0.343 1.113 1.913 -0.013 RESID 43 (T): 4.717 ----- -0.659 1.409 0.675 0.560 RESID 44 (Q): 4.719 ----- -0.507 0.133 1.239 0.873 RESID 45 (L): -2.359 ----- -0.594 -0.090 -0.407 0.069 RESID 46 (G): 1.121 ----- -1.054 0.409 ----- 0.833 RESID 47 (L): -1.342 ----- -0.130 -0.699 1.974 -0.302 RESID 48 (T): -6.154 ----- -0.626 -1.967 1.101 0.237 RESID 49 (F): -7.172 ----- -0.360 -0.892 1.771 -0.139 RESID 50 (T): 4.884 ----- -0.118 1.847 3.951 0.987 RESID 51 (Y): 1.029 ----- -0.927 0.174 2.731 0.023 RESID 52 (M): 4.496 ----- -0.561 -4.804 -4.836 -0.360 RESID 53 (F): -1.363 ----- -0.262 0.172 -1.702 -0.682 RESID 54 (A): -2.501 ----- -0.870 -2.361 3.564 0.007 RESID 55 (D): -0.192 ----- -0.799 4.716 1.056 -0.026 RESID 56 (K): -10.523 ----- 0.144 -1.852 -0.391 -0.167 RESID 57 (W): -5.252 ----- -1.599 -1.464 3.035 -1.708 RESID 58 (G): -0.523 ----- 0.817 -0.611 ----- 1.034 RESID 59 (V): -1.338 ----- -0.896 0.618 1.017 1.125 RESID 60 (E): 5.392 ----- -0.721 -1.125 1.443 0.409 RESID 61 (L): 6.827 ----- -0.389 -0.908 2.232 0.608 RESID 62 (V): 8.950 ----- -0.750 2.368 -0.442 0.963 RESID 63 (A): 4.871 ----- -0.887 -1.200 1.598 0.731 RESID 64 (A): -5.598 ----- -0.285 0.999 1.810 -0.160 RESID 65 (T): -1.571 ----- -1.579 -1.309 3.818 0.707 RESID 66 (P): ----- ----- 0.575 0.616 0.320 ----- RESID 67 (F): 7.099 ----- 1.323 1.737 1.255 1.043 RESID 68 (N): -0.567 ----- -0.755 0.714 0.023 0.453 RESID 69 (H): 0.279 ----- -1.844 -2.119 -0.308 -0.566 RESID 70 (Q): 5.499 ----- -0.118 -1.861 1.434 -0.217 RESID 71 (V): -0.135 ----- 1.580 0.272 1.011 -0.097 RESID 72 (D): 0.305 ----- 0.664 0.080 0.395 -0.180 RESID 73 (V): 1.433 ----- 0.663 0.294 0.195 0.180 RESID 74 (K): 0.507 ----- 0.791 0.107 1.781 -0.187 RESID 75 (G): -0.926 ----- -0.027 1.164 ----- -0.044 RESID 76 (L): -0.239 ----- -0.066 -0.307 0.909 0.004 RESID 77 (G): -3.947 ----- -0.471 0.896 ----- -0.111 RESID 78 (P): ----- ----- 1.125 0.476 0.252 ----- RESID 79 (G): -0.942 ----- 0.662 0.547 ----- 0.066 RESID 80 (L): 2.034 ----- 1.095 -0.319 -0.458 0.471 RESID 81 (D): -0.465 ----- 1.344 -0.114 1.056 -0.074 RESID 82 (G): 1.997 ----- 1.109 1.323 ----- 0.379 RESID 83 (K): -0.432 ----- 0.267 1.013 -0.478 -0.344 RESID 84 (L): 1.126 ----- 1.315 1.147 -1.712 -0.525 RESID 85 (A): 1.253 ----- 0.989 1.225 -0.931 -0.165 RESID 86 (D): -0.473 ----- -0.770 0.040 -0.065 -0.752 RESID 87 (I): 3.921 ----- 1.618 0.579 -0.823 0.221 RESID 88 (K): 3.343 ----- 0.127 0.978 -1.472 -0.025 RESID 89 (Q): -0.577 ----- 0.365 -0.899 0.515 -0.516 RESID 90 (L): 1.054 ----- -0.915 0.070 -0.396 0.373 RESID 92 (P): ----- ----- -2.591 1.067 -0.744 ----- RESID 93 (T): 4.497 ----- -1.821 1.643 1.680 0.127 RESID 94 (L): 2.063 ----- 0.193 -0.590 1.695 0.090 RESID 95 (L): 1.544 ----- 0.745 1.497 0.884 1.142 RESID 96 (L): -2.447 ----- -0.685 -0.820 2.244 0.198 RESID 97 (Q): 0.059 ----- 0.892 0.322 3.258 1.047 RESID 98 (Y): -0.179 ----- -0.370 -1.177 -0.576 0.888 RESID 99 (Y): 3.753 ----- -0.006 -0.923 1.227 0.388 RESID 100 (P): ----- ----- 1.269 -0.433 -0.175 ----- RESID 101 (M): -3.518 ----- 3.127 -0.970 -3.390 1.035 RESID 102 (G): 9.372 ----- 1.389 2.108 ----- 0.996 RESID 103 (G): -1.882 ----- 0.071 0.623 ----- 1.530 RESID 104 (T): -3.078 ----- 0.759 0.268 0.935 -0.702 RESID 105 (N): ----- ----- 0.398 -0.275 -0.702 ----- RESID 106 (S): -4.023 ----- 1.205 0.221 0.056 -0.190 RESID 107 (A): 4.431 ----- -1.293 0.619 -0.400 0.278 RESID 108 (F): -1.793 ----- -1.227 -1.928 -0.101 -0.476 RESID 109 (Q): 5.491 ----- -1.283 -0.448 -1.102 0.724 RESID 110 (P): ----- ----- -0.665 -0.601 1.751 ----- RESID 111 (Y): -4.193 ----- -0.185 1.326 -2.241 0.066 RESID 112 (G): -3.166 ----- -0.659 -0.563 ----- -0.854 RESID 113 (G): -1.373 ----- -0.816 1.243 ----- 0.831 RESID 114 (L): -0.150 ----- 0.523 -0.469 1.444 0.817 RESID 115 (G): -0.269 ----- -0.491 3.250 ----- 0.274 RESID 116 (V): -4.537 ----- 0.246 -2.174 0.882 0.980 RESID 117 (N): -5.093 ----- ----- -0.691 1.310 0.409 RESID 119 (T): ----- ----- -1.148 2.409 -1.546 ----- RESID 120 (T): -4.200 ----- -1.293 -2.562 1.019 -0.931 RESID 121 (F): 0.308 ----- -2.049 0.051 1.443 -0.255 RESID 122 (F): ----- ----- -0.090 -1.111 0.334 ----- RESID 123 (D): 0.191 ----- 1.085 -0.688 1.265 -0.617 RESID 124 (E): 2.552 ----- -0.802 0.288 0.197 0.041 RESID 125 (D): 2.315 ----- -0.735 -0.946 1.083 -0.230 RESID 126 (L): 3.769 ----- 0.359 -0.253 0.031 0.240 RESID 127 (A): 3.464 ----- 0.532 -0.042 -0.468 0.386 RESID 128 (S): 0.446 ----- 0.993 -1.192 1.156 -0.005 RESID 129 (N): 0.987 ----- 2.026 1.304 -1.436 -0.316 RESID 130 (R): -0.929 ----- 0.882 1.743 -0.833 -0.336 RESID 131 (K): -0.093 ----- 1.670 0.499 -0.871 -0.451 RESID 132 (A): -1.275 ----- 1.506 0.028 1.268 -0.615 RESID 133 (Q): 0.700 ----- 0.782 0.911 -0.119 -0.013 RESID 134 (G): -0.677 ----- 0.597 0.217 ----- -0.307 RESID 135 (F): 0.166 ----- 0.357 0.597 -0.340 -0.171 RESID 136 (S): 1.673 ----- -0.313 1.065 0.515 0.361 RESID 137 (S): -1.282 ----- 0.222 1.117 0.235 0.063 RESID 138 (M): -0.354 ----- -0.410 -0.131 0.062 -0.395 RESID 139 (K): 1.111 ----- 1.603 0.971 -2.068 -0.492 RESID 140 (L): 1.530 ----- 1.462 0.634 -0.305 -0.044 RESID 141 (Q): -0.243 ----- -0.003 0.382 0.613 -0.247 RESID 142 (D): -2.929 ----- -0.493 0.597 0.741 -0.646 RESID 143 (S): 0.188 ----- -0.808 0.535 1.386 -0.025 RESID 144 (W): 0.151 ----- -0.903 -2.134 1.196 0.359 RESID 145 (G): -3.001 ----- -0.379 0.883 ----- 0.549 RESID 148 (G): ----- ----- -1.684 -0.315 ----- ----- RESID 149 (E): 1.309 ----- -0.749 -0.913 4.921 0.461 RESID 150 (L): -0.872 ----- -1.213 0.459 1.453 -0.040 RESID 151 (G): 2.331 ----- -1.145 0.675 ----- 0.198 RESID 152 (F): -5.868 ----- -2.577 2.122 -1.560 0.296 RESID 153 (D): -0.721 ----- 1.701 -1.135 0.732 -0.635 RESID 154 (Y): -1.119 ----- 2.152 0.269 0.726 0.080 RESID 155 (M): 2.850 ----- 0.269 -0.336 -5.125 0.445 RESID 156 (L): 2.897 ----- 0.480 1.621 0.094 0.291 RESID 157 (N): -2.066 ----- -3.994 -3.755 0.914 -0.119 RESID 158 (E): -7.172 ----- -0.539 2.061 -0.058 0.324 RESID 159 (H): -5.560 ----- -1.006 1.773 3.846 0.896 RESID 160 (A): 2.374 ----- 0.810 -1.870 2.923 0.608 RESID 161 (L): -1.895 ----- -1.039 -0.452 1.582 -0.063 RESID 162 (F): -2.425 ----- -2.801 0.063 1.651 -0.619 RESID 163 (N): 6.586 ----- -3.061 -0.104 3.554 -0.833 RESID 164 (M): 1.441 ----- -1.704 0.681 1.541 -1.792 RESID 165 (A): -1.702 ----- -0.391 0.097 -0.453 -0.982 RESID 166 (V): -1.966 ----- -0.525 -0.997 -0.866 -0.393 RESID 171 (I): ----- ----- -0.348 1.077 0.967 ----- RESID 172 (D): -3.211 ----- 1.070 0.569 -0.828 -0.128 RESID 173 (T): -1.591 ----- 0.359 -0.215 0.038 -0.599 RESID 174 (K): -0.358 ----- -0.160 0.984 0.883 0.271 RESID 175 (A): -0.959 ----- -0.222 -0.604 2.378 -0.517 RESID 176 (S): 0.100 ----- 0.788 -0.941 2.652 -0.448 RESID 177 (I): 1.802 ----- 1.024 0.785 -1.646 0.283 RESID 178 (N): 2.054 ----- 4.369 1.931 2.343 -0.688 RESID 180 (P): ----- ----- 0.753 0.145 0.959 ----- RESID 181 (S): -4.888 ----- 0.521 -1.697 1.294 -0.397 RESID 182 (A): 2.149 ----- 0.667 0.154 1.881 0.079 RESID 183 (L): 0.455 ----- -0.136 0.111 1.497 -0.370 RESID 184 (G): -5.060 ----- 0.502 0.388 ----- -0.887 RESID 185 (V): -1.518 ----- 1.659 1.004 -1.089 0.070 RESID 186 (N): -4.787 ----- 0.669 0.427 -0.069 -0.030 RESID 187 (K): -2.443 ----- 0.900 -0.646 0.311 -0.434 RESID 188 (T): -2.782 ----- -0.361 -0.346 1.384 -0.432 RESID 189 (K): 3.614 ----- -0.592 0.185 0.102 0.123 RESID 190 (V): 1.188 ----- -0.017 -0.302 0.987 0.360 RESID 191 (D): -3.640 ----- -0.347 -0.857 0.086 -0.360 RESID 192 (V): 1.589 ----- 0.071 -0.686 2.110 0.104 RESID 193 (D): 3.392 ----- 0.267 -0.238 0.532 -0.223 RESID 194 (V): 4.331 ----- -0.392 -1.883 3.564 0.098 RESID 195 (D): -2.717 ----- -0.569 0.392 -0.899 0.106 RESID 198 (V): ----- ----- -1.061 0.094 3.930 ----- RESID 199 (Y): -0.984 ----- 0.136 -1.150 -1.488 0.400 RESID 200 (M): 1.851 ----- -0.417 -0.338 2.279 0.548 RESID 201 (I): -2.157 ----- 0.068 0.991 -0.772 -0.708 RESID 202 (G): -1.043 ----- -2.071 1.877 ----- 0.183 RESID 203 (F): 2.098 ----- 0.466 -0.039 4.660 0.989 RESID 204 (G): -0.206 ----- -0.133 0.603 ----- 0.209 RESID 205 (Y): 2.746 ----- -1.001 0.751 0.502 1.034 RESID 206 (K): 4.437 ----- -0.980 -0.963 1.698 0.298 RESID 207 (F): 0.577 ----- 0.663 -0.594 0.413 0.898 RESID 208 (L): -0.888 ----- 1.005 0.533 -0.612 0.415 DATA CS_STAT_INFO N RMS: 3.165 ppm Count: 180 Average Difference: -0.048 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 192 Average Difference: 0.024 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 193 Average Difference: -0.098 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.633 ppm Count: 170 Average Difference: -0.560 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 180 Average Difference: -0.052 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 173.513 1.797 RESID 3 (K): N 122.080 122.080 123.202 -1.122 RESID 3 (K): C 173.490 173.490 174.538 -1.048 RESID 3 (K): CA 55.050 55.050 55.474 -0.424 RESID 3 (K): CB 35.380 35.380 35.639 -0.259 RESID 3 (K): H 8.620 8.620 8.606 0.014 RESID 4 (A): N 120.860 120.860 122.943 -2.083 RESID 4 (A): C 178.190 178.190 178.110 0.080 RESID 4 (A): CA 53.480 53.480 53.033 0.447 RESID 4 (A): CB 18.140 18.140 17.759 0.381 RESID 4 (A): H 8.580 8.580 8.243 0.337 RESID 5 (G): N 112.890 112.890 112.359 0.531 RESID 5 (G): C 173.830 173.830 173.922 -0.092 RESID 5 (G): CA 44.880 44.880 44.620 0.260 RESID 5 (G): H 9.210 9.210 8.428 0.782 RESID 6 (D): N 121.590 121.590 120.784 0.806 RESID 6 (D): C 174.380 174.380 174.601 -0.221 RESID 6 (D): CA 55.790 55.790 55.144 0.646 RESID 6 (D): CB 41.760 41.760 41.490 0.270 RESID 6 (D): H 7.620 7.620 7.592 0.028 RESID 7 (F): N 120.860 120.860 120.684 0.176 RESID 7 (F): C 174.050 174.050 175.199 -1.149 RESID 7 (F): CA 56.110 56.110 58.362 -2.252 RESID 7 (F): CB 42.550 42.550 40.206 2.344 RESID 7 (F): H 8.250 8.250 8.594 -0.344 RESID 8 (I): N 127.950 127.950 122.766 5.184 RESID 8 (I): C 174.000 174.000 174.415 -0.415 RESID 8 (I): CA 61.160 61.160 60.283 0.877 RESID 8 (I): CB 42.660 42.660 42.208 0.452 RESID 8 (I): H 9.230 9.230 8.170 1.060 RESID 9 (I): N 125.380 125.380 119.529 5.851 RESID 9 (I): C 173.630 173.630 174.292 -0.662 RESID 9 (I): CA 59.600 59.600 59.447 0.153 RESID 9 (I): CB 41.180 41.180 40.882 0.298 RESID 9 (I): H 8.580 8.580 8.635 -0.055 RESID 10 (R): N 124.950 124.950 122.581 2.369 RESID 10 (R): C 175.030 175.030 174.559 0.471 RESID 10 (R): CA 53.920 53.920 54.593 -0.673 RESID 10 (R): CB 31.880 31.880 34.820 -2.940 RESID 10 (R): H 9.230 9.230 8.815 0.415 RESID 11 (G): N 105.650 105.650 109.398 -3.748 RESID 11 (G): C 172.090 172.090 171.967 0.123 RESID 11 (G): CA 44.460 44.460 43.688 0.771 RESID 11 (G): H 8.780 8.780 8.784 -0.004 RESID 12 (G): N 107.800 107.800 107.594 0.206 RESID 12 (G): C 171.460 171.460 171.357 0.103 RESID 12 (G): CA 46.630 46.630 45.127 1.503 RESID 12 (G): H 8.510 8.510 8.449 0.061 RESID 13 (F): N 119.900 119.900 117.669 2.231 RESID 13 (F): C 174.190 174.190 173.882 0.308 RESID 13 (F): CA 56.340 56.340 56.742 -0.402 RESID 13 (F): CB 41.090 41.090 44.232 -3.142 RESID 13 (F): H 8.610 8.610 7.961 0.649 RESID 14 (A): N 128.030 128.030 123.612 4.418 RESID 14 (A): C 176.560 176.560 176.454 0.106 RESID 14 (A): CA 49.940 49.940 50.868 -0.928 RESID 14 (A): CB 20.360 20.360 21.421 -1.061 RESID 14 (A): H 9.220 9.220 8.944 0.276 RESID 15 (T): N 118.620 118.620 119.514 -0.894 RESID 15 (T): CA 61.440 61.440 63.431 -1.991 RESID 15 (T): CB 71.370 71.370 69.809 1.561 RESID 15 (T): H 9.220 9.220 8.132 1.088 RESID 18 (P): C 176.690 176.690 175.214 1.476 RESID 18 (P): CA 63.610 63.610 63.111 0.499 RESID 18 (P): CB 32.440 32.440 30.676 1.764 RESID 19 (D): N 120.320 120.320 120.817 -0.497 RESID 19 (D): C 175.950 175.950 176.614 -0.664 RESID 19 (D): CA 54.710 54.710 55.514 -0.805 RESID 19 (D): CB 41.450 41.450 43.183 -1.733 RESID 19 (D): H 8.330 8.330 8.362 -0.032 RESID 20 (D): N 121.990 121.990 119.690 2.300 RESID 20 (D): C 176.760 176.760 176.973 -0.213 RESID 20 (D): CA 54.470 54.470 55.663 -1.193 RESID 20 (D): CB 41.310 41.310 41.462 -0.152 RESID 20 (D): H 8.240 8.240 8.021 0.219 RESID 21 (S): N 117.050 117.050 114.910 2.140 RESID 21 (S): C 175.170 175.170 173.952 1.218 RESID 21 (S): CA 59.490 59.490 59.220 0.270 RESID 21 (S): CB 64.080 64.080 61.358 2.722 RESID 21 (S): H 8.360 8.360 8.126 0.234 RESID 22 (S): N 117.820 117.820 118.859 -1.039 RESID 22 (S): C 174.940 174.940 174.716 0.224 RESID 22 (S): CA 59.160 59.160 58.749 0.411 RESID 22 (S): CB 64.110 64.110 64.282 -0.172 RESID 22 (S): H 8.310 8.310 8.286 0.024 RESID 23 (S): N 117.660 117.660 119.142 -1.482 RESID 23 (S): C 174.340 174.340 172.926 1.414 RESID 23 (S): CA 59.050 59.050 57.635 1.415 RESID 23 (S): CB 64.210 64.210 63.892 0.319 RESID 23 (S): H 8.120 8.120 8.061 0.059 RESID 24 (D): N 122.590 122.590 128.172 -5.582 RESID 24 (D): C 176.250 176.250 175.338 0.912 RESID 24 (D): CA 54.910 54.910 54.596 0.314 RESID 24 (D): CB 41.270 41.270 39.630 1.640 RESID 24 (D): H 8.230 8.230 8.767 -0.537 RESID 25 (I): N 120.650 120.650 118.424 2.226 RESID 25 (I): C 176.190 176.190 174.975 1.215 RESID 25 (I): CA 61.880 61.880 59.567 2.313 RESID 25 (I): CB 38.730 38.730 39.574 -0.844 RESID 25 (I): H 7.860 7.860 7.715 0.145 RESID 26 (K): N 124.420 124.420 121.814 2.606 RESID 26 (K): C 176.640 176.640 175.249 1.391 RESID 26 (K): CA 56.520 56.520 55.939 0.581 RESID 26 (K): CB 32.890 32.890 31.668 1.222 RESID 26 (K): H 8.140 8.140 8.338 -0.198 RESID 27 (L): N 123.120 123.120 120.187 2.933 RESID 27 (L): C 177.110 177.110 175.689 1.421 RESID 27 (L): CA 55.590 55.590 55.116 0.474 RESID 27 (L): CB 42.500 42.500 43.729 -1.229 RESID 27 (L): H 8.080 8.080 7.744 0.336 RESID 28 (D): N 120.850 120.850 124.768 -3.918 RESID 28 (D): C 176.960 176.960 176.707 0.253 RESID 28 (D): CA 54.800 54.800 54.658 0.142 RESID 28 (D): CB 41.380 41.380 42.024 -0.644 RESID 28 (D): H 8.180 8.180 8.243 -0.063 RESID 29 (G): N 109.800 109.800 109.056 0.744 RESID 29 (G): C 174.370 174.370 173.674 0.696 RESID 29 (G): CA 46.150 46.150 44.639 1.511 RESID 29 (G): H 8.230 8.230 8.525 -0.295 RESID 30 (A): N 123.880 123.880 120.604 3.276 RESID 30 (A): C 178.040 178.040 176.237 1.803 RESID 30 (A): CA 53.140 53.140 52.658 0.482 RESID 30 (A): CB 19.350 19.350 17.914 1.436 RESID 30 (A): H 8.040 8.040 8.185 -0.145 RESID 31 (K): N 119.800 119.800 121.397 -1.597 RESID 31 (K): C 176.770 176.770 176.856 -0.086 RESID 31 (K): CA 56.870 56.870 56.281 0.589 RESID 31 (K): CB 32.980 32.980 33.000 -0.020 RESID 31 (K): H 8.060 8.060 8.349 -0.289 RESID 32 (Q): N 120.930 120.930 121.579 -0.649 RESID 32 (Q): C 176.000 176.000 175.464 0.536 RESID 32 (Q): CA 56.280 56.280 56.423 -0.143 RESID 32 (Q): CB 29.580 29.580 29.437 0.143 RESID 32 (Q): H 8.170 8.170 8.052 0.118 RESID 33 (R): N 122.370 122.370 121.076 1.294 RESID 33 (R): C 176.820 176.820 176.051 0.769 RESID 33 (R): CA 56.680 56.680 55.422 1.258 RESID 33 (R): CB 31.040 31.040 32.104 -1.064 RESID 33 (R): H 8.270 8.270 8.633 -0.363 RESID 34 (G): N 110.210 110.210 108.184 2.026 RESID 34 (G): C 174.280 174.280 173.603 0.677 RESID 34 (G): CA 45.770 45.770 44.619 1.151 RESID 34 (G): H 8.360 8.360 8.133 0.227 RESID 35 (T): N 114.100 114.100 111.532 2.568 RESID 35 (T): C 174.550 174.550 174.227 0.323 RESID 35 (T): CA 62.140 62.140 61.583 0.557 RESID 35 (T): CB 70.330 70.330 68.935 1.395 RESID 35 (T): H 7.970 7.970 8.081 -0.111 RESID 36 (K): N 123.850 123.850 121.683 2.167 RESID 36 (K): C 176.040 176.040 175.837 0.203 RESID 36 (K): CA 56.600 56.600 55.952 0.648 RESID 36 (K): CB 33.280 33.280 33.497 -0.217 RESID 36 (K): H 8.230 8.230 7.805 0.425 RESID 37 (A): N 125.650 125.650 127.593 -1.943 RESID 37 (A): C 177.570 177.570 177.100 0.470 RESID 37 (A): CA 52.860 52.860 52.532 0.328 RESID 37 (A): CB 19.610 19.610 19.412 0.198 RESID 37 (A): H 8.290 8.290 8.631 -0.341 RESID 38 (T): N 113.350 113.350 111.072 2.278 RESID 38 (T): C 174.540 174.540 174.152 0.388 RESID 38 (T): CA 62.010 62.010 62.536 -0.527 RESID 38 (T): CB 70.350 70.350 69.341 1.009 RESID 38 (T): H 7.970 7.970 7.612 0.358 RESID 39 (V): N 120.790 120.790 115.140 5.650 RESID 39 (V): C 175.620 175.620 175.017 0.603 RESID 39 (V): CA 62.470 62.470 62.480 -0.010 RESID 39 (V): CB 32.940 32.940 32.739 0.201 RESID 39 (V): H 8.020 8.020 8.039 -0.019 RESID 40 (D): N 123.690 123.690 122.144 1.546 RESID 40 (D): C 176.190 176.190 175.822 0.368 RESID 40 (D): CA 54.780 54.780 53.883 0.897 RESID 40 (D): CB 41.590 41.590 41.130 0.459 RESID 40 (D): H 8.310 8.310 8.276 0.034 RESID 41 (S): N 115.470 115.470 118.161 -2.691 RESID 41 (S): C 174.170 174.170 174.190 -0.020 RESID 41 (S): CA 59.000 59.000 59.416 -0.416 RESID 41 (S): CB 64.420 64.420 64.397 0.022 RESID 41 (S): H 8.130 8.130 8.641 -0.511 RESID 42 (D): N 122.430 122.430 122.138 0.292 RESID 42 (D): C 175.740 175.740 175.228 0.512 RESID 42 (D): CA 54.780 54.780 53.926 0.854 RESID 42 (D): CB 41.620 41.620 41.566 0.054 RESID 42 (D): H 8.410 8.410 8.170 0.240 RESID 43 (T): N 117.580 117.580 116.433 1.147 RESID 43 (T): C 173.630 173.630 173.102 0.528 RESID 43 (T): CA 63.120 63.120 60.984 2.136 RESID 43 (T): CB 70.650 70.650 70.389 0.260 RESID 43 (T): H 8.010 8.010 8.436 -0.426 RESID 44 (Q): N 125.420 125.420 123.777 1.643 RESID 44 (Q): C 174.080 174.080 174.129 -0.049 RESID 44 (Q): CA 55.110 55.110 54.731 0.379 RESID 44 (Q): CB 31.570 31.570 30.901 0.669 RESID 44 (Q): H 9.260 9.260 8.498 0.762 RESID 45 (L): N 124.190 124.190 124.629 -0.439 RESID 45 (L): C 175.970 175.970 176.802 -0.832 RESID 45 (L): CA 54.690 54.690 55.812 -1.122 RESID 45 (L): CB 42.270 42.270 42.569 -0.299 RESID 45 (L): H 8.550 8.550 8.419 0.131 RESID 46 (G): N 113.310 113.310 111.865 1.445 RESID 46 (G): C 171.180 171.180 172.272 -1.092 RESID 46 (G): CA 44.400 44.400 43.909 0.491 RESID 46 (G): H 8.810 8.810 7.851 0.959 RESID 47 (L): N 123.890 123.890 128.472 -4.582 RESID 47 (L): C 175.400 175.400 174.721 0.679 RESID 47 (L): CA 53.750 53.750 53.710 0.040 RESID 47 (L): CB 46.800 46.800 44.853 1.947 RESID 47 (L): H 8.590 8.590 7.640 0.950 RESID 48 (T): N 111.210 111.210 116.899 -5.689 RESID 48 (T): C 172.520 172.520 173.015 -0.495 RESID 48 (T): CA 58.950 58.950 60.419 -1.469 RESID 48 (T): CB 72.360 72.360 71.529 0.831 RESID 48 (T): H 8.620 8.620 9.029 -0.409 RESID 49 (F): N 118.810 118.810 125.328 -6.518 RESID 49 (F): C 174.700 174.700 175.596 -0.896 RESID 49 (F): CA 55.080 55.080 56.561 -1.481 RESID 49 (F): CB 42.360 42.360 42.433 -0.073 RESID 49 (F): H 8.410 8.410 8.471 -0.061 RESID 50 (T): N 121.230 121.230 120.015 1.215 RESID 50 (T): C 173.250 173.250 173.648 -0.398 RESID 50 (T): CA 62.740 62.740 60.957 1.783 RESID 50 (T): CB 73.740 73.740 70.320 3.420 RESID 50 (T): H 9.330 9.330 8.486 0.844 RESID 51 (Y): N 126.010 126.010 125.915 0.095 RESID 51 (Y): C 174.850 174.850 175.409 -0.559 RESID 51 (Y): CA 56.240 56.240 56.338 -0.098 RESID 51 (Y): CB 41.630 41.630 39.383 2.247 RESID 51 (Y): H 9.150 9.150 9.472 -0.322 RESID 52 (M): N 127.390 127.390 123.485 3.905 RESID 52 (M): C 174.490 174.490 174.604 -0.114 RESID 52 (M): CA 52.450 52.450 56.689 -4.239 RESID 52 (M): CB 28.590 28.590 33.573 -4.983 RESID 52 (M): H 7.950 7.950 8.168 -0.218 RESID 53 (F): N 123.830 123.830 126.779 -2.949 RESID 53 (F): C 173.720 173.720 173.491 0.229 RESID 53 (F): CA 57.110 57.110 56.796 0.314 RESID 53 (F): CB 39.420 39.420 41.240 -1.820 RESID 53 (F): H 7.720 7.720 8.557 -0.837 RESID 54 (A): N 125.650 125.650 129.317 -3.667 RESID 54 (A): C 175.020 175.020 175.986 -0.966 RESID 54 (A): CA 50.740 50.740 52.782 -2.042 RESID 54 (A): CB 22.700 22.700 18.480 4.220 RESID 54 (A): H 8.360 8.360 8.071 0.289 RESID 55 (D): N 118.790 118.790 121.285 -2.495 RESID 55 (D): C 174.780 174.780 175.839 -1.059 RESID 55 (D): CA 58.590 58.590 55.052 3.538 RESID 55 (D): CB 40.430 40.430 40.740 -0.310 RESID 55 (D): H 8.590 8.590 8.541 0.049 RESID 56 (K): N 106.200 106.200 118.374 -12.174 RESID 56 (K): C 174.940 174.940 175.379 -0.439 RESID 56 (K): CA 55.260 55.260 56.788 -1.528 RESID 56 (K): CB 34.510 34.510 35.273 -0.763 RESID 56 (K): H 7.260 7.260 7.618 -0.358 RESID 57 (W): N 115.680 115.680 121.948 -6.268 RESID 57 (W): C 173.940 173.940 175.518 -1.578 RESID 57 (W): CA 55.410 55.410 57.711 -2.300 RESID 57 (W): CB 34.470 34.470 31.937 2.533 RESID 57 (W): H 6.570 6.570 8.367 -1.797 RESID 58 (G): N 107.610 107.610 110.259 -2.649 RESID 58 (G): C 172.730 172.730 172.234 0.496 RESID 58 (G): CA 45.050 45.050 45.640 -0.590 RESID 58 (G): H 9.260 9.260 8.056 1.204 RESID 59 (V): N 118.130 118.130 117.523 0.607 RESID 59 (V): C 173.000 173.000 174.116 -1.116 RESID 59 (V): CA 59.950 59.950 59.754 0.196 RESID 59 (V): CB 35.170 35.170 33.857 1.313 RESID 59 (V): H 9.030 9.030 7.965 1.065 RESID 60 (E): N 127.900 127.900 124.331 3.569 RESID 60 (E): C 174.470 174.470 174.505 -0.035 RESID 60 (E): CA 52.940 52.940 54.246 -1.306 RESID 60 (E): CB 35.100 35.100 34.216 0.884 RESID 60 (E): H 9.440 9.440 8.435 1.005 RESID 61 (L): N 127.410 127.410 126.167 1.243 RESID 61 (L): C 174.950 174.950 175.376 -0.426 RESID 61 (L): CA 53.390 53.390 54.070 -0.680 RESID 61 (L): CB 45.980 45.980 44.939 1.041 RESID 61 (L): H 8.740 8.740 8.827 -0.087 RESID 62 (V): N 125.750 125.750 120.951 4.799 RESID 62 (V): C 173.960 173.960 173.646 0.314 RESID 62 (V): CA 61.350 61.350 59.680 1.670 RESID 62 (V): CB 34.740 34.740 35.480 -0.740 RESID 62 (V): H 8.790 8.790 8.257 0.533 RESID 63 (A): N 127.230 127.230 127.518 -0.288 RESID 63 (A): C 173.930 173.930 174.852 -0.922 RESID 63 (A): CA 51.140 51.140 51.657 -0.517 RESID 63 (A): CB 22.500 22.500 21.951 0.549 RESID 63 (A): H 8.740 8.740 8.239 0.501 RESID 64 (A): N 120.410 120.410 122.576 -2.166 RESID 64 (A): C 176.770 176.770 176.070 0.700 RESID 64 (A): CA 51.420 51.420 51.689 -0.269 RESID 64 (A): CB 22.590 22.590 22.736 -0.146 RESID 64 (A): H 8.290 8.290 8.352 -0.062 RESID 65 (T): N 116.130 116.130 112.331 3.799 RESID 65 (T): C 171.220 171.220 172.115 -0.895 RESID 65 (T): CA 58.860 58.860 59.014 -0.154 RESID 65 (T): CB 72.020 72.020 69.206 2.814 RESID 65 (T): H 8.760 8.760 8.186 0.574 RESID 66 (P): C 176.720 176.720 175.727 0.993 RESID 66 (P): CA 63.610 63.610 63.199 0.411 RESID 66 (P): CB 32.550 32.550 31.498 1.052 RESID 67 (F): N 120.360 120.360 124.621 -4.261 RESID 67 (F): C 175.480 175.480 174.388 1.092 RESID 67 (F): CA 58.840 58.840 57.326 1.514 RESID 67 (F): CB 40.170 40.170 41.937 -1.767 RESID 67 (F): H 8.590 8.590 8.011 0.579 RESID 68 (N): N 119.030 119.030 121.952 -2.922 RESID 68 (N): C 174.740 174.740 174.586 0.154 RESID 68 (N): CA 53.430 53.430 53.295 0.135 RESID 68 (N): CB 39.420 39.420 39.349 0.071 RESID 68 (N): H 8.340 8.340 8.445 -0.105 RESID 69 (H): N 119.590 119.590 120.937 -1.347 RESID 69 (H): C 174.370 174.370 174.286 0.084 RESID 69 (H): CA 55.950 55.950 56.822 -0.872 RESID 69 (H): CB 29.960 29.960 28.141 1.819 RESID 69 (H): H 8.350 8.350 8.126 0.224 RESID 70 (Q): N 121.980 121.980 123.727 -1.747 RESID 70 (Q): C 175.740 175.740 175.086 0.654 RESID 70 (Q): CA 56.340 56.340 55.126 1.214 RESID 70 (Q): CB 29.660 29.660 31.299 -1.639 RESID 70 (Q): H 8.350 8.350 8.321 0.029 RESID 71 (V): N 120.530 120.530 124.244 -3.714 RESID 71 (V): C 175.500 175.500 175.074 0.426 RESID 71 (V): CA 62.540 62.540 62.906 -0.366 RESID 71 (V): CB 33.090 33.090 31.704 1.386 RESID 71 (V): H 8.020 8.020 8.643 -0.623 RESID 72 (D): N 123.910 123.910 125.427 -1.517 RESID 72 (D): C 176.300 176.300 176.272 0.028 RESID 72 (D): CA 54.340 54.340 54.776 -0.436 RESID 72 (D): CB 41.480 41.480 41.755 -0.275 RESID 72 (D): H 8.280 8.280 8.391 -0.111 RESID 73 (V): N 120.580 120.580 115.492 5.088 RESID 73 (V): C 176.350 176.350 174.705 1.645 RESID 73 (V): CA 62.970 62.970 61.966 1.004 RESID 73 (V): CB 32.550 32.550 33.008 -0.459 RESID 73 (V): H 7.960 7.960 7.677 0.283 RESID 74 (K): N 123.620 123.620 123.022 0.598 RESID 74 (K): C 177.130 177.130 177.192 -0.062 RESID 74 (K): CA 57.060 57.060 56.713 0.347 RESID 74 (K): CB 32.860 32.860 31.967 0.893 RESID 74 (K): H 8.230 8.230 8.236 -0.006 RESID 75 (G): N 109.370 109.370 112.628 -3.258 RESID 75 (G): C 174.030 174.030 173.946 0.084 RESID 75 (G): CA 45.800 45.800 45.626 0.174 RESID 75 (G): H 8.160 8.160 8.502 -0.342 RESID 76 (L): N 121.660 121.660 120.273 1.387 RESID 76 (L): C 177.410 177.410 175.927 1.483 RESID 76 (L): CA 55.410 55.410 54.891 0.519 RESID 76 (L): CB 42.790 42.790 42.881 -0.091 RESID 76 (L): H 8.030 8.030 7.858 0.172 RESID 77 (G): N 109.330 109.330 109.770 -0.440 RESID 77 (G): C 171.800 171.800 171.923 -0.123 RESID 77 (G): CA 44.990 44.990 43.962 1.028 RESID 77 (G): H 8.100 8.100 8.160 -0.060 RESID 78 (P): C 177.740 177.740 176.562 1.178 RESID 78 (P): CA 63.890 63.890 62.353 1.537 RESID 78 (P): CB 32.170 32.170 32.494 -0.324 RESID 79 (G): N 109.530 109.530 107.029 2.501 RESID 79 (G): C 174.460 174.460 174.062 0.398 RESID 79 (G): CA 45.780 45.780 44.638 1.142 RESID 79 (G): H 8.410 8.410 8.550 -0.140 RESID 80 (L): N 121.880 121.880 121.790 0.090 RESID 80 (L): C 177.100 177.100 176.783 0.317 RESID 80 (L): CA 55.720 55.720 54.710 1.010 RESID 80 (L): CB 42.580 42.580 42.735 -0.155 RESID 80 (L): H 8.010 8.010 7.874 0.136 RESID 81 (D): N 119.990 119.990 119.111 0.879 RESID 81 (D): C 176.880 176.880 175.963 0.917 RESID 81 (D): CA 54.770 54.770 53.548 1.222 RESID 81 (D): CB 41.390 41.390 42.392 -1.002 RESID 81 (D): H 8.220 8.220 8.327 -0.107 RESID 82 (G): N 109.270 109.270 108.453 0.817 RESID 82 (G): C 174.190 174.190 173.714 0.476 RESID 82 (G): CA 45.990 45.990 44.756 1.234 RESID 82 (G): H 8.170 8.170 8.425 -0.255 RESID 83 (K): N 121.000 121.000 121.003 -0.003 RESID 83 (K): C 176.610 176.610 175.345 1.265 RESID 83 (K): CA 56.620 56.620 56.117 0.502 RESID 83 (K): CB 33.020 33.020 32.971 0.049 RESID 83 (K): H 7.970 7.970 8.043 -0.073 RESID 84 (L): N 123.120 123.120 121.768 1.352 RESID 84 (L): C 176.920 176.920 175.225 1.695 RESID 84 (L): CA 55.550 55.550 54.553 0.997 RESID 84 (L): CB 42.430 42.430 41.292 1.138 RESID 84 (L): H 8.130 8.130 8.411 -0.281 RESID 85 (A): N 123.930 123.930 125.268 -1.338 RESID 85 (A): C 177.060 177.060 177.365 -0.305 RESID 85 (A): CA 52.790 52.790 51.946 0.844 RESID 85 (A): CB 19.670 19.670 20.912 -1.242 RESID 85 (A): H 8.040 8.040 8.041 -0.001 RESID 86 (D): N 119.760 119.760 122.285 -2.525 RESID 86 (D): C 175.820 175.820 176.296 -0.476 RESID 86 (D): CA 54.520 54.520 54.052 0.468 RESID 86 (D): CB 41.390 41.390 41.026 0.364 RESID 86 (D): H 8.110 8.110 8.564 -0.454 RESID 87 (I): N 120.620 120.620 116.756 3.864 RESID 87 (I): C 175.740 175.740 175.501 0.239 RESID 87 (I): CA 61.160 61.160 61.286 -0.126 RESID 87 (I): CB 39.260 39.260 38.696 0.564 RESID 87 (I): H 7.800 7.800 7.519 0.281 RESID 88 (K): N 125.820 125.820 124.229 1.591 RESID 88 (K): C 175.340 175.340 175.712 -0.372 RESID 88 (K): CA 56.300 56.300 55.313 0.987 RESID 88 (K): CB 32.900 32.900 34.678 -1.778 RESID 88 (K): H 8.250 8.250 8.248 0.002 RESID 89 (Q): N 121.750 121.750 120.178 1.572 RESID 89 (Q): C 175.000 175.000 176.000 -1.000 RESID 89 (Q): CA 55.210 55.210 55.256 -0.046 RESID 89 (Q): CB 30.570 30.570 29.224 1.346 RESID 89 (Q): H 8.000 8.000 8.235 -0.235 RESID 90 (L): N 126.660 126.660 121.618 5.042 RESID 90 (L): C 174.240 174.240 175.623 -1.383 RESID 90 (L): CA 52.720 52.720 54.172 -1.452 RESID 90 (L): CB 42.350 42.350 41.444 0.906 RESID 90 (L): H 8.630 8.630 8.561 0.069 RESID 92 (P): C 173.900 173.900 176.390 -2.490 RESID 92 (P): CA 63.320 63.320 62.948 0.372 RESID 92 (P): CB 31.920 31.920 32.407 -0.488 RESID 93 (T): N 119.770 119.770 121.050 -1.280 RESID 93 (T): C 171.360 171.360 173.401 -2.041 RESID 93 (T): CA 62.610 62.610 61.944 0.666 RESID 93 (T): CB 72.680 72.680 70.233 2.447 RESID 93 (T): H 8.290 8.290 8.315 -0.025 RESID 94 (L): N 128.880 128.880 125.063 3.817 RESID 94 (L): C 175.130 175.130 174.932 0.198 RESID 94 (L): CA 53.520 53.520 53.901 -0.381 RESID 94 (L): CB 46.140 46.140 43.827 2.313 RESID 94 (L): H 8.680 8.680 8.569 0.111 RESID 95 (L): N 123.630 123.630 118.972 4.658 RESID 95 (L): C 175.540 175.540 174.847 0.693 RESID 95 (L): CA 55.190 55.190 54.300 0.890 RESID 95 (L): CB 45.300 45.300 45.648 -0.348 RESID 95 (L): H 9.580 9.580 7.946 1.634 RESID 96 (L): N 123.150 123.150 123.308 -0.158 RESID 96 (L): C 174.960 174.960 175.117 -0.157 RESID 96 (L): CA 54.420 54.420 54.720 -0.300 RESID 96 (L): CB 44.560 44.560 43.526 1.034 RESID 96 (L): H 8.770 8.770 8.175 0.595 RESID 97 (Q): N 121.290 121.290 121.356 -0.066 RESID 97 (Q): C 174.380 174.380 173.793 0.587 RESID 97 (Q): CA 54.740 54.740 54.857 -0.117 RESID 97 (Q): CB 36.600 36.600 32.875 3.725 RESID 97 (Q): H 9.480 9.480 7.868 1.612 RESID 98 (Y): N 122.250 122.250 119.141 3.109 RESID 98 (Y): C 173.460 173.460 174.792 -1.332 RESID 98 (Y): CA 55.160 55.160 54.580 0.580 RESID 98 (Y): CB 42.420 42.420 40.235 2.185 RESID 98 (Y): H 9.010 9.010 8.776 0.234 RESID 99 (Y): N 126.860 126.860 125.518 1.342 RESID 99 (Y): C 175.380 175.380 176.142 -0.762 RESID 99 (Y): CA 54.220 54.220 58.621 -4.401 RESID 99 (Y): CB 38.890 38.890 37.418 1.472 RESID 99 (Y): H 8.300 8.300 8.259 0.041 RESID 100 (P): C 178.330 178.330 177.029 1.301 RESID 100 (P): CA 64.750 64.750 65.409 -0.659 RESID 100 (P): CB 32.130 32.130 31.919 0.211 RESID 101 (M): N 114.520 114.520 116.570 -2.050 RESID 101 (M): C 178.240 178.240 175.890 2.350 RESID 101 (M): CA 53.500 53.500 54.499 -0.999 RESID 101 (M): CB 30.160 30.160 33.096 -2.936 RESID 101 (M): H 9.390 9.390 8.066 1.324 RESID 102 (G): N 117.500 117.500 108.596 8.904 RESID 102 (G): C 175.690 175.690 174.589 1.101 RESID 102 (G): CA 46.760 46.760 45.872 0.888 RESID 102 (G): H 8.640 8.640 7.615 1.025 RESID 103 (G): N 111.030 111.030 111.589 -0.559 RESID 103 (G): C 174.070 174.070 173.482 0.588 RESID 103 (G): CA 46.140 46.140 45.264 0.876 RESID 103 (G): H 9.390 9.390 8.057 1.333 RESID 104 (T): N 109.290 109.290 113.191 -3.901 RESID 104 (T): C 174.290 174.290 174.545 -0.255 RESID 104 (T): CA 60.900 60.900 59.551 1.349 RESID 104 (T): CB 72.070 72.070 70.693 1.377 RESID 104 (T): H 7.290 7.290 7.675 -0.385 RESID 105 (N): C 175.050 175.050 175.141 -0.091 RESID 105 (N): CA 52.880 52.880 53.240 -0.360 RESID 105 (N): CB 38.260 38.260 38.359 -0.100 RESID 106 (S): N 113.000 113.000 115.694 -2.694 RESID 106 (S): C 176.000 176.000 175.366 0.634 RESID 106 (S): CA 58.700 58.700 58.212 0.488 RESID 106 (S): CB 64.540 64.540 64.303 0.237 RESID 106 (S): H 7.450 7.450 7.628 -0.178 RESID 107 (A): N 132.220 132.220 127.816 4.404 RESID 107 (A): C 176.610 176.610 177.605 -0.995 RESID 107 (A): CA 54.380 54.380 52.539 1.841 RESID 107 (A): CB 18.690 18.690 19.169 -0.479 RESID 107 (A): H 8.870 8.870 8.514 0.356 RESID 108 (F): N 116.050 116.050 119.601 -3.551 RESID 108 (F): C 174.270 174.270 175.093 -0.823 RESID 108 (F): CA 56.140 56.140 58.031 -1.891 RESID 108 (F): CB 40.520 40.520 39.870 0.650 RESID 108 (F): H 7.550 7.550 7.566 -0.016 RESID 109 (Q): N 128.260 128.260 126.559 1.701 RESID 109 (Q): C 172.300 172.300 174.156 -1.856 RESID 109 (Q): CA 52.310 52.310 52.159 0.151 RESID 109 (Q): CB 29.050 29.050 30.411 -1.361 RESID 109 (Q): H 9.060 9.060 8.667 0.393 RESID 110 (P): C 175.020 175.020 175.921 -0.901 RESID 110 (P): CA 61.550 61.550 62.291 -0.742 RESID 110 (P): CB 33.280 33.280 32.303 0.976 RESID 111 (Y): N 115.730 115.730 113.554 2.176 RESID 111 (Y): C 173.850 173.850 172.830 1.020 RESID 111 (Y): CA 56.470 56.470 56.456 0.014 RESID 111 (Y): CB 38.650 38.650 39.975 -1.325 RESID 111 (Y): H 8.500 8.500 7.756 0.744 RESID 112 (G): N 103.570 103.570 106.744 -3.174 RESID 112 (G): C 172.020 172.020 171.708 0.312 RESID 112 (G): CA 43.950 43.950 43.388 0.562 RESID 112 (G): H 8.110 8.110 7.676 0.434 RESID 113 (G): N 108.510 108.510 106.213 2.297 RESID 113 (G): C 171.540 171.540 171.900 -0.360 RESID 113 (G): CA 46.120 46.120 45.902 0.218 RESID 113 (G): H 9.080 9.080 7.754 1.326 RESID 114 (L): N 120.270 120.270 118.775 1.495 RESID 114 (L): C 175.810 175.810 175.594 0.216 RESID 114 (L): CA 53.920 53.920 54.258 -0.338 RESID 114 (L): CB 47.940 47.940 46.823 1.117 RESID 114 (L): H 8.620 8.620 7.922 0.698 RESID 115 (G): N 110.620 110.620 106.533 4.087 RESID 115 (G): C 171.560 171.560 172.404 -0.844 RESID 115 (G): CA 46.940 46.940 45.268 1.672 RESID 115 (G): H 9.000 9.000 7.746 1.254 RESID 116 (V): N 113.600 113.600 117.288 -3.688 RESID 116 (V): C 174.120 174.120 174.608 -0.488 RESID 116 (V): CA 58.970 58.970 59.374 -0.404 RESID 116 (V): CB 36.600 36.600 34.255 2.345 RESID 116 (V): H 8.680 8.680 7.676 1.004 RESID 117 (N): N 120.020 120.020 122.085 -2.065 RESID 117 (N): CA 52.190 52.190 52.812 -0.622 RESID 117 (N): CB 42.450 42.450 41.497 0.953 RESID 117 (N): H 8.840 8.840 8.474 0.366 RESID 119 (T): C 174.350 174.350 173.881 0.469 RESID 119 (T): CA 63.140 63.140 61.101 2.039 RESID 119 (T): CB 70.170 70.170 70.736 -0.566 RESID 120 (T): N 114.120 114.120 116.842 -2.722 RESID 120 (T): C 174.220 174.220 173.745 0.475 RESID 120 (T): CA 61.900 61.900 61.800 0.100 RESID 120 (T): CB 70.140 70.140 68.600 1.540 RESID 120 (T): H 7.570 7.570 8.309 -0.739 RESID 121 (F): N 121.230 121.230 124.068 -2.838 RESID 121 (F): C 174.910 174.910 175.635 -0.725 RESID 121 (F): CA 58.720 58.720 57.220 1.500 RESID 121 (F): CB 40.470 40.470 39.856 0.614 RESID 121 (F): H 7.830 7.830 8.609 -0.779 RESID 122 (F): C 175.070 175.070 175.778 -0.708 RESID 122 (F): CA 57.890 57.890 58.459 -0.569 RESID 122 (F): CB 39.870 39.870 39.853 0.017 RESID 123 (D): N 122.170 122.170 126.528 -4.358 RESID 123 (D): C 176.150 176.150 176.823 -0.673 RESID 123 (D): CA 54.530 54.530 53.923 0.607 RESID 123 (D): CB 41.830 41.830 41.235 0.595 RESID 123 (D): H 7.950 7.950 8.630 -0.680 RESID 124 (E): N 122.690 122.690 119.053 3.637 RESID 124 (E): C 176.630 176.630 177.623 -0.993 RESID 124 (E): CA 57.620 57.620 57.798 -0.178 RESID 124 (E): CB 30.450 30.450 30.361 0.089 RESID 124 (E): H 8.340 8.340 8.432 -0.092 RESID 125 (D): N 121.280 121.280 120.753 0.527 RESID 125 (D): C 176.940 176.940 177.875 -0.935 RESID 125 (D): CA 55.180 55.180 57.090 -1.910 RESID 125 (D): CB 41.220 41.220 41.004 0.216 RESID 125 (D): H 8.310 8.310 8.202 0.108 RESID 126 (L): N 122.830 122.830 119.638 3.192 RESID 126 (L): C 178.020 178.020 178.085 -0.065 RESID 126 (L): CA 56.450 56.450 57.004 -0.554 RESID 126 (L): CB 42.150 42.150 41.361 0.789 RESID 126 (L): H 8.010 8.010 8.431 -0.421 RESID 127 (A): N 122.660 122.660 119.593 3.067 RESID 127 (A): C 178.600 178.600 177.881 0.719 RESID 127 (A): CA 53.780 53.780 52.880 0.900 RESID 127 (A): CB 19.000 19.000 19.256 -0.256 RESID 127 (A): H 8.100 8.100 7.942 0.158 RESID 128 (S): N 113.740 113.740 113.528 0.212 RESID 128 (S): C 175.010 175.010 173.595 1.415 RESID 128 (S): CA 59.580 59.580 57.204 2.376 RESID 128 (S): CB 63.800 63.800 64.381 -0.581 RESID 128 (S): H 7.920 7.920 7.771 0.149 RESID 129 (N): N 120.300 120.300 119.992 0.308 RESID 129 (N): C 175.590 175.590 174.097 1.493 RESID 129 (N): CA 54.180 54.180 53.003 1.177 RESID 129 (N): CB 38.900 38.900 38.912 -0.012 RESID 129 (N): H 8.120 8.120 8.760 -0.640 RESID 130 (R): N 120.630 120.630 122.553 -1.923 RESID 130 (R): C 176.720 176.720 174.074 2.646 RESID 130 (R): CA 57.240 57.240 56.039 1.201 RESID 130 (R): CB 30.500 30.500 32.916 -2.416 RESID 130 (R): H 8.050 8.050 8.442 -0.392 RESID 131 (K): N 121.150 121.150 122.900 -1.750 RESID 131 (K): C 176.750 176.750 175.644 1.106 RESID 131 (K): CA 57.050 57.050 55.372 1.678 RESID 131 (K): CB 32.870 32.870 33.634 -0.764 RESID 131 (K): H 8.020 8.020 8.351 -0.331 RESID 132 (A): N 124.110 124.110 125.105 -0.995 RESID 132 (A): C 177.680 177.680 177.245 0.435 RESID 132 (A): CA 53.070 53.070 53.021 0.049 RESID 132 (A): CB 19.250 19.250 19.121 0.129 RESID 132 (A): H 8.010 8.010 8.552 -0.542 RESID 133 (Q): N 118.830 118.830 119.313 -0.483 RESID 133 (Q): C 176.380 176.380 176.621 -0.241 RESID 133 (Q): CA 56.400 56.400 55.836 0.564 RESID 133 (Q): CB 29.670 29.670 29.710 -0.040 RESID 133 (Q): H 8.070 8.070 8.826 -0.756 RESID 134 (G): N 109.400 109.400 107.924 1.476 RESID 134 (G): C 174.060 174.060 173.489 0.571 RESID 134 (G): CA 45.690 45.690 44.587 1.103 RESID 134 (G): H 8.150 8.150 7.961 0.189 RESID 135 (F): N 120.480 120.480 120.754 -0.274 RESID 135 (F): C 176.000 176.000 175.377 0.623 RESID 135 (F): CA 58.370 58.370 57.680 0.690 RESID 135 (F): CB 39.710 39.710 38.532 1.178 RESID 135 (F): H 8.060 8.060 8.511 -0.451 RESID 136 (S): N 116.740 116.740 114.907 1.833 RESID 136 (S): C 174.620 174.620 174.156 0.464 RESID 136 (S): CA 58.870 58.870 58.639 0.231 RESID 136 (S): CB 64.200 64.200 64.182 0.018 RESID 136 (S): H 8.160 8.160 7.748 0.412 RESID 137 (S): N 117.650 117.650 118.826 -1.176 RESID 137 (S): C 174.410 174.410 174.356 0.054 RESID 137 (S): CA 58.880 58.880 58.525 0.355 RESID 137 (S): CB 64.140 64.140 63.375 0.765 RESID 137 (S): H 8.140 8.140 7.899 0.241 RESID 138 (M): N 121.980 121.980 124.681 -2.701 RESID 138 (M): C 175.680 175.680 175.977 -0.297 RESID 138 (M): CA 56.180 56.180 55.322 0.858 RESID 138 (M): CB 33.240 33.240 33.136 0.104 RESID 138 (M): H 8.110 8.110 8.380 -0.270 RESID 139 (K): N 122.110 122.110 122.204 -0.094 RESID 139 (K): C 176.220 176.220 175.309 0.911 RESID 139 (K): CA 56.370 56.370 55.672 0.697 RESID 139 (K): CB 33.220 33.220 32.841 0.379 RESID 139 (K): H 8.140 8.140 8.283 -0.143 RESID 140 (L): N 123.860 123.860 123.527 0.333 RESID 140 (L): C 177.100 177.100 177.542 -0.442 RESID 140 (L): CA 55.710 55.710 57.062 -1.352 RESID 140 (L): CB 42.460 42.460 42.430 0.030 RESID 140 (L): H 8.140 8.140 8.692 -0.552 RESID 141 (Q): N 120.350 120.350 117.927 2.423 RESID 141 (Q): C 175.170 175.170 174.711 0.459 RESID 141 (Q): CA 56.200 56.200 55.485 0.715 RESID 141 (Q): CB 29.950 29.950 30.835 -0.885 RESID 141 (Q): H 8.210 8.210 7.812 0.398 RESID 142 (D): N 120.950 120.950 119.944 1.006 RESID 142 (D): C 175.840 175.840 175.229 0.611 RESID 142 (D): CA 54.700 54.700 53.990 0.710 RESID 142 (D): CB 41.760 41.760 40.988 0.772 RESID 142 (D): H 8.120 8.120 8.533 -0.413 RESID 143 (S): N 114.880 114.880 114.079 0.801 RESID 143 (S): C 173.290 173.290 173.461 -0.171 RESID 143 (S): CA 58.450 58.450 58.447 0.003 RESID 143 (S): CB 64.760 64.760 62.955 1.805 RESID 143 (S): H 7.960 7.960 8.028 -0.068 RESID 144 (W): N 123.110 123.110 121.318 1.792 RESID 144 (W): C 175.880 175.880 176.799 -0.919 RESID 144 (W): CA 56.420 56.420 58.010 -1.590 RESID 144 (W): CB 31.160 31.160 29.578 1.582 RESID 144 (W): H 8.080 8.080 7.842 0.238 RESID 145 (G): N 110.410 110.410 114.256 -3.846 RESID 145 (G): C 172.870 172.870 172.146 0.724 RESID 145 (G): CA 45.130 45.130 44.982 0.148 RESID 145 (G): H 8.660 8.660 8.356 0.304 RESID 148 (G): C 171.800 171.800 172.893 -1.093 RESID 148 (G): CA 44.140 44.140 44.715 -0.575 RESID 149 (E): N 123.070 123.070 120.470 2.600 RESID 149 (E): C 174.210 174.210 174.320 -0.110 RESID 149 (E): CA 55.120 55.120 55.370 -0.250 RESID 149 (E): CB 37.410 37.410 34.028 3.382 RESID 149 (E): H 8.550 8.550 8.055 0.495 RESID 150 (L): N 126.130 126.130 123.893 2.237 RESID 150 (L): C 174.410 174.410 175.015 -0.605 RESID 150 (L): CA 54.260 54.260 53.288 0.972 RESID 150 (L): CB 47.510 47.510 44.698 2.812 RESID 150 (L): H 8.550 8.550 8.130 0.420 RESID 151 (G): N 109.500 109.500 108.773 0.727 RESID 151 (G): C 170.610 170.610 171.774 -1.164 RESID 151 (G): CA 45.980 45.980 43.459 2.521 RESID 151 (G): H 8.090 8.090 7.905 0.185 RESID 152 (F): N 110.960 110.960 119.170 -8.210 RESID 152 (F): C 171.510 171.510 175.158 -3.648 RESID 152 (F): CA 58.170 58.170 55.867 2.303 RESID 152 (F): CB 41.690 41.690 40.419 1.272 RESID 152 (F): H 8.380 8.380 8.217 0.163 RESID 153 (D): N 118.880 118.880 125.675 -6.795 RESID 153 (D): C 176.520 176.520 174.714 1.806 RESID 153 (D): CA 52.940 52.940 55.303 -2.363 RESID 153 (D): CB 44.540 44.540 43.270 1.270 RESID 153 (D): H 7.970 7.970 8.668 -0.698 RESID 154 (Y): N 123.630 123.630 124.695 -1.065 RESID 154 (Y): C 175.610 175.610 173.981 1.629 RESID 154 (Y): CA 57.310 57.310 57.477 -0.167 RESID 154 (Y): CB 42.040 42.040 42.932 -0.892 RESID 154 (Y): H 9.730 9.730 9.512 0.218 RESID 155 (M): N 126.190 126.190 126.465 -0.275 RESID 155 (M): C 174.970 174.970 175.259 -0.289 RESID 155 (M): CA 54.720 54.720 56.216 -1.496 RESID 155 (M): CB 28.300 28.300 32.889 -4.589 RESID 155 (M): H 8.600 8.600 8.510 0.090 RESID 156 (L): N 125.290 125.290 128.882 -3.592 RESID 156 (L): C 177.680 177.680 177.869 -0.189 RESID 156 (L): CA 56.040 56.040 55.657 0.383 RESID 156 (L): CB 43.040 43.040 43.110 -0.070 RESID 156 (L): H 9.190 9.190 8.620 0.570 RESID 157 (N): N 114.690 114.690 114.037 0.653 RESID 157 (N): C 173.640 173.640 175.949 -2.309 RESID 157 (N): CA 52.650 52.650 55.199 -2.549 RESID 157 (N): CB 37.270 37.270 37.361 -0.090 RESID 157 (N): H 8.060 8.060 8.141 -0.081 RESID 158 (E): N 114.530 114.530 118.051 -3.521 RESID 158 (E): C 176.090 176.090 177.524 -1.434 RESID 158 (E): CA 60.010 60.010 58.267 1.743 RESID 158 (E): CB 29.730 29.730 30.390 -0.660 RESID 158 (E): H 8.560 8.560 8.858 -0.298 RESID 159 (H): N 110.480 110.480 113.095 -2.615 RESID 159 (H): C 173.130 173.130 174.168 -1.038 RESID 159 (H): CA 56.770 56.770 56.811 -0.041 RESID 159 (H): CB 32.630 32.630 32.309 0.321 RESID 159 (H): H 8.190 8.190 7.933 0.257 RESID 160 (A): N 122.890 122.890 122.247 0.643 RESID 160 (A): C 176.200 176.200 174.772 1.428 RESID 160 (A): CA 51.730 51.730 52.130 -0.400 RESID 160 (A): CB 21.560 21.560 20.642 0.917 RESID 160 (A): H 8.400 8.400 7.005 1.395 RESID 161 (L): N 116.540 116.540 118.653 -2.113 RESID 161 (L): C 174.930 174.930 175.599 -0.669 RESID 161 (L): CA 54.280 54.280 54.456 -0.177 RESID 161 (L): CB 45.640 45.640 44.467 1.173 RESID 161 (L): H 8.590 8.590 8.100 0.490 RESID 162 (F): N 121.780 121.780 125.013 -3.233 RESID 162 (F): C 171.960 171.960 174.448 -2.488 RESID 162 (F): CA 56.420 56.420 57.075 -0.655 RESID 162 (F): CB 43.340 43.340 42.347 0.993 RESID 162 (F): H 9.180 9.180 9.496 -0.316 RESID 163 (N): N 127.850 127.850 122.329 5.521 RESID 163 (N): C 171.320 171.320 173.731 -2.411 RESID 163 (N): CA 52.340 52.340 51.863 0.477 RESID 163 (N): CB 46.410 46.410 42.130 4.280 RESID 163 (N): H 7.700 7.700 8.714 -1.014 RESID 164 (M): N 119.950 119.950 120.505 -0.555 RESID 164 (M): C 172.830 172.830 175.031 -2.201 RESID 164 (M): CA 55.180 55.180 54.795 0.385 RESID 164 (M): CB 37.770 37.770 37.034 0.736 RESID 164 (M): H 7.070 7.070 8.338 -1.268 RESID 165 (A): N 120.600 120.600 124.030 -3.430 RESID 165 (A): C 174.240 174.240 174.886 -0.646 RESID 165 (A): CA 51.630 51.630 51.437 0.193 RESID 165 (A): CB 22.330 22.330 21.607 0.723 RESID 165 (A): H 8.290 8.290 8.415 -0.125 RESID 166 (V): N 117.900 117.900 123.032 -5.132 RESID 166 (V): C 172.950 172.950 174.589 -1.639 RESID 166 (V): CA 59.710 59.710 59.379 0.331 RESID 166 (V): CB 35.290 35.290 35.407 -0.117 RESID 166 (V): H 8.720 8.720 8.878 -0.158 RESID 171 (I): C 175.750 175.750 174.087 1.663 RESID 171 (I): CA 61.720 61.720 61.104 0.616 RESID 171 (I): CB 39.300 39.300 39.591 -0.291 RESID 172 (D): N 124.070 124.070 126.415 -2.345 RESID 172 (D): C 176.590 176.590 175.020 1.570 RESID 172 (D): CA 54.460 54.460 54.161 0.299 RESID 172 (D): CB 41.410 41.410 40.939 0.471 RESID 172 (D): H 8.460 8.460 8.367 0.093 RESID 173 (T): N 115.570 115.570 117.182 -1.612 RESID 173 (T): C 175.030 175.030 174.245 0.785 RESID 173 (T): CA 62.680 62.680 62.108 0.572 RESID 173 (T): CB 69.840 69.840 69.801 0.039 RESID 173 (T): H 8.080 8.080 8.123 -0.043 RESID 174 (K): N 122.680 122.680 125.976 -3.296 RESID 174 (K): C 176.340 176.340 175.371 0.969 RESID 174 (K): CA 56.820 56.820 55.666 1.154 RESID 174 (K): CB 32.790 32.790 32.724 0.066 RESID 174 (K): H 8.180 8.180 8.622 -0.442 RESID 175 (A): N 124.050 124.050 122.797 1.253 RESID 175 (A): C 177.550 177.550 176.417 1.133 RESID 175 (A): CA 52.840 52.840 51.824 1.016 RESID 175 (A): CB 19.580 19.580 19.864 -0.284 RESID 175 (A): H 8.050 8.050 7.829 0.221 RESID 176 (S): N 114.920 114.920 118.583 -3.663 RESID 176 (S): C 174.240 174.240 174.347 -0.107 RESID 176 (S): CA 58.390 58.390 58.411 -0.021 RESID 176 (S): CB 64.370 64.370 63.758 0.612 RESID 176 (S): H 8.070 8.070 8.844 -0.774 RESID 177 (I): N 121.650 121.650 119.644 2.006 RESID 177 (I): C 174.990 174.990 174.276 0.714 RESID 177 (I): CA 61.570 61.570 61.343 0.228 RESID 177 (I): CB 39.100 39.100 38.691 0.408 RESID 177 (I): H 7.960 7.960 7.732 0.228 RESID 178 (N): N 127.040 127.040 125.012 2.028 RESID 178 (N): C 179.160 179.160 176.001 3.159 RESID 178 (N): CA 55.100 55.100 53.849 1.251 RESID 178 (N): CB 41.300 41.300 38.800 2.501 RESID 178 (N): H 7.850 7.850 8.421 -0.571 RESID 180 (P): C 177.520 177.520 176.233 1.287 RESID 180 (P): CA 63.980 63.980 63.102 0.878 RESID 180 (P): CB 32.190 32.190 32.576 -0.386 RESID 181 (S): N 115.600 115.600 115.334 0.266 RESID 181 (S): C 174.710 174.710 173.797 0.913 RESID 181 (S): CA 58.900 58.900 58.346 0.554 RESID 181 (S): CB 64.070 64.070 63.863 0.207 RESID 181 (S): H 8.260 8.260 8.160 0.100 RESID 182 (A): N 125.880 125.880 124.113 1.767 RESID 182 (A): C 177.560 177.560 176.667 0.893 RESID 182 (A): CA 53.090 53.090 52.443 0.647 RESID 182 (A): CB 19.310 19.310 18.034 1.276 RESID 182 (A): H 8.130 8.130 8.048 0.082 RESID 183 (L): N 119.980 119.980 121.167 -1.187 RESID 183 (L): C 177.850 177.850 176.541 1.309 RESID 183 (L): CA 55.650 55.650 55.242 0.408 RESID 183 (L): CB 42.530 42.530 41.123 1.407 RESID 183 (L): H 7.940 7.940 8.006 -0.066 RESID 184 (G): N 109.250 109.250 113.501 -4.251 RESID 184 (G): C 174.250 174.250 172.980 1.270 RESID 184 (G): CA 45.830 45.830 45.321 0.509 RESID 184 (G): H 8.150 8.150 7.911 0.239 RESID 185 (V): N 118.830 118.830 121.374 -2.544 RESID 185 (V): C 175.890 175.890 174.950 0.940 RESID 185 (V): CA 62.740 62.740 61.898 0.843 RESID 185 (V): CB 32.770 32.770 30.589 2.181 RESID 185 (V): H 7.760 7.760 8.149 -0.389 RESID 186 (N): N 121.850 121.850 124.564 -2.714 RESID 186 (N): C 174.970 174.970 174.998 -0.028 RESID 186 (N): CA 53.590 53.590 52.983 0.607 RESID 186 (N): CB 39.160 39.160 38.671 0.489 RESID 186 (N): H 8.380 8.380 8.156 0.224 RESID 187 (K): N 122.120 122.120 124.305 -2.185 RESID 187 (K): C 176.490 176.490 176.847 -0.357 RESID 187 (K): CA 56.750 56.750 57.877 -1.127 RESID 187 (K): CB 33.250 33.250 32.960 0.290 RESID 187 (K): H 8.140 8.140 8.707 -0.567 RESID 188 (T): N 115.250 115.250 111.937 3.313 RESID 188 (T): C 174.250 174.250 173.705 0.545 RESID 188 (T): CA 62.360 62.360 62.196 0.164 RESID 188 (T): CB 70.280 70.280 67.581 2.699 RESID 188 (T): H 8.100 8.100 8.182 -0.082 RESID 189 (K): N 123.780 123.780 124.487 -0.707 RESID 189 (K): C 176.090 176.090 175.611 0.479 RESID 189 (K): CA 56.590 56.590 56.837 -0.247 RESID 189 (K): CB 33.350 33.350 34.084 -0.734 RESID 189 (K): H 8.110 8.110 8.063 0.047 RESID 190 (V): N 120.920 120.920 120.582 0.338 RESID 190 (V): C 175.590 175.590 174.789 0.801 RESID 190 (V): CA 62.400 62.400 61.775 0.625 RESID 190 (V): CB 32.990 32.990 31.776 1.214 RESID 190 (V): H 8.040 8.040 7.790 0.250 RESID 191 (D): N 123.790 123.790 121.689 2.101 RESID 191 (D): C 175.750 175.750 177.220 -1.470 RESID 191 (D): CA 54.650 54.650 55.613 -0.963 RESID 191 (D): CB 41.450 41.450 41.087 0.363 RESID 191 (D): H 8.240 8.240 8.083 0.157 RESID 192 (V): N 118.850 118.850 117.891 0.959 RESID 192 (V): C 175.380 175.380 175.209 0.171 RESID 192 (V): CA 62.110 62.110 63.695 -1.585 RESID 192 (V): CB 33.290 33.290 31.865 1.425 RESID 192 (V): H 7.860 7.860 7.767 0.093 RESID 193 (D): N 124.190 124.190 122.553 1.637 RESID 193 (D): C 175.630 175.630 175.089 0.541 RESID 193 (D): CA 54.540 54.540 54.376 0.164 RESID 193 (D): CB 41.410 41.410 38.949 2.461 RESID 193 (D): H 8.310 8.310 8.346 -0.036 RESID 194 (V): N 119.580 119.580 120.435 -0.855 RESID 194 (V): C 174.950 174.950 174.233 0.717 RESID 194 (V): CA 61.770 61.770 61.249 0.521 RESID 194 (V): CB 33.680 33.680 34.245 -0.565 RESID 194 (V): H 7.890 7.890 7.583 0.307 RESID 195 (D): N 125.660 125.660 128.921 -3.261 RESID 195 (D): C 174.290 174.290 174.186 0.104 RESID 195 (D): CA 51.940 51.940 52.139 -0.199 RESID 195 (D): CB 40.950 40.950 40.968 -0.018 RESID 195 (D): H 8.410 8.410 8.190 0.220 RESID 198 (V): C 173.940 173.940 173.601 0.339 RESID 198 (V): CA 61.270 61.270 61.453 -0.183 RESID 198 (V): CB 35.910 35.910 34.009 1.901 RESID 199 (Y): N 123.780 123.780 121.203 2.577 RESID 199 (Y): C 174.150 174.150 174.498 -0.348 RESID 199 (Y): CA 56.220 56.220 56.812 -0.592 RESID 199 (Y): CB 41.660 41.660 42.224 -0.563 RESID 199 (Y): H 8.540 8.540 8.643 -0.103 RESID 200 (M): N 123.920 123.920 123.318 0.602 RESID 200 (M): C 173.810 173.810 174.301 -0.491 RESID 200 (M): CA 54.710 54.710 54.018 0.692 RESID 200 (M): CB 37.110 37.110 36.767 0.343 RESID 200 (M): H 9.130 9.130 8.417 0.713 RESID 201 (I): N 123.670 123.670 118.286 5.384 RESID 201 (I): C 174.030 174.030 174.018 0.012 RESID 201 (I): CA 59.820 59.820 60.002 -0.182 RESID 201 (I): CB 41.720 41.720 40.577 1.143 RESID 201 (I): H 8.030 8.030 8.341 -0.311 RESID 202 (G): N 112.910 112.910 112.943 -0.033 RESID 202 (G): C 170.280 170.280 171.306 -1.026 RESID 202 (G): CA 46.800 46.800 44.777 2.023 RESID 202 (G): H 8.580 8.580 7.812 0.768 RESID 203 (F): N 116.240 116.240 115.151 1.089 RESID 203 (F): C 173.940 173.940 173.633 0.307 RESID 203 (F): CA 55.890 55.890 54.595 1.295 RESID 203 (F): CB 45.060 45.060 42.457 2.603 RESID 203 (F): H 8.620 8.620 8.629 -0.009 RESID 204 (G): N 105.610 105.610 106.191 -0.581 RESID 204 (G): C 171.190 171.190 171.487 -0.297 RESID 204 (G): CA 46.720 46.720 44.784 1.936 RESID 204 (G): H 8.960 8.960 8.886 0.074 RESID 205 (Y): N 121.160 121.160 120.242 0.918 RESID 205 (Y): C 173.030 173.030 174.273 -1.243 RESID 205 (Y): CA 57.190 57.190 55.805 1.385 RESID 205 (Y): CB 44.400 44.400 43.297 1.103 RESID 205 (Y): H 9.380 9.380 8.343 1.037 RESID 206 (K): N 126.970 126.970 123.329 3.641 RESID 206 (K): C 174.210 174.210 176.009 -1.799 RESID 206 (K): CA 54.770 54.770 55.904 -1.134 RESID 206 (K): CB 34.440 34.440 33.303 1.137 RESID 206 (K): H 8.380 8.380 8.197 0.183 RESID 207 (F): N 126.330 126.330 124.755 1.575 RESID 207 (F): C 175.020 175.020 175.957 -0.937 RESID 207 (F): CA 58.170 58.170 59.527 -1.357 RESID 207 (F): CB 40.920 40.920 39.528 1.393 RESID 207 (F): H 9.290 9.290 8.158 1.132 RESID 208 (L): N 122.740 122.740 125.819 -3.079 RESID 208 (L): C 176.510 176.510 177.354 -0.844 RESID 208 (L): CA 54.910 54.910 55.359 -0.449 RESID 208 (L): CB 43.830 43.830 42.133 1.697 RESID 208 (L): H 8.310 8.310 8.360 -0.050 N HA C CA CB H RESID 3 (K): -1.122 ----- -1.048 -0.424 -0.259 0.014 RESID 4 (A): -2.083 ----- 0.080 0.447 0.381 0.337 RESID 5 (G): 0.531 ----- -0.092 0.260 ----- 0.782 RESID 6 (D): 0.806 ----- -0.221 0.646 0.270 0.028 RESID 7 (F): 0.176 ----- -1.149 -2.252 2.344 -0.344 RESID 8 (I): 5.184 ----- -0.415 0.877 0.452 1.060 RESID 9 (I): 5.851 ----- -0.662 0.153 0.298 -0.055 RESID 10 (R): 2.369 ----- 0.471 -0.673 -2.940 0.415 RESID 11 (G): -3.748 ----- 0.123 0.771 ----- -0.004 RESID 12 (G): 0.206 ----- 0.103 1.503 ----- 0.061 RESID 13 (F): 2.231 ----- 0.308 -0.402 -3.142 0.649 RESID 14 (A): 4.418 ----- 0.106 -0.928 -1.061 0.276 RESID 15 (T): -0.894 ----- ----- -1.991 1.561 1.088 RESID 18 (P): ----- ----- 1.476 0.499 1.764 ----- RESID 19 (D): -0.497 ----- -0.664 -0.805 -1.733 -0.032 RESID 20 (D): 2.300 ----- -0.213 -1.193 -0.152 0.219 RESID 21 (S): 2.140 ----- 1.218 0.270 2.722 0.234 RESID 22 (S): -1.039 ----- 0.224 0.411 -0.172 0.024 RESID 23 (S): -1.482 ----- 1.414 1.415 0.319 0.059 RESID 24 (D): -5.582 ----- 0.912 0.314 1.640 -0.537 RESID 25 (I): 2.226 ----- 1.215 2.313 -0.844 0.145 RESID 26 (K): 2.606 ----- 1.391 0.581 1.222 -0.198 RESID 27 (L): 2.933 ----- 1.421 0.474 -1.229 0.336 RESID 28 (D): -3.918 ----- 0.253 0.142 -0.644 -0.063 RESID 29 (G): 0.744 ----- 0.696 1.511 ----- -0.295 RESID 30 (A): 3.276 ----- 1.803 0.482 1.436 -0.145 RESID 31 (K): -1.597 ----- -0.086 0.589 -0.020 -0.289 RESID 32 (Q): -0.649 ----- 0.536 -0.143 0.143 0.118 RESID 33 (R): 1.294 ----- 0.769 1.258 -1.064 -0.363 RESID 34 (G): 2.026 ----- 0.677 1.151 ----- 0.227 RESID 35 (T): 2.568 ----- 0.323 0.557 1.395 -0.111 RESID 36 (K): 2.167 ----- 0.203 0.648 -0.217 0.425 RESID 37 (A): -1.943 ----- 0.470 0.328 0.198 -0.341 RESID 38 (T): 2.278 ----- 0.388 -0.527 1.009 0.358 RESID 39 (V): 5.650 ----- 0.603 -0.010 0.201 -0.019 RESID 40 (D): 1.546 ----- 0.368 0.897 0.459 0.034 RESID 41 (S): -2.691 ----- -0.020 -0.416 0.022 -0.511 RESID 42 (D): 0.292 ----- 0.512 0.854 0.054 0.240 RESID 43 (T): 1.147 ----- 0.528 2.136 0.260 -0.426 RESID 44 (Q): 1.643 ----- -0.049 0.379 0.669 0.762 RESID 45 (L): -0.439 ----- -0.832 -1.122 -0.299 0.131 RESID 46 (G): 1.445 ----- -1.092 0.491 ----- 0.959 RESID 47 (L): -4.582 ----- 0.679 0.040 1.947 0.950 RESID 48 (T): -5.689 ----- -0.495 -1.469 0.831 -0.409 RESID 49 (F): -6.518 ----- -0.896 -1.481 -0.073 -0.061 RESID 50 (T): 1.215 ----- -0.398 1.783 3.420 0.844 RESID 51 (Y): 0.095 ----- -0.559 -0.098 2.247 -0.322 RESID 52 (M): 3.905 ----- -0.114 -4.239 -4.983 -0.218 RESID 53 (F): -2.949 ----- 0.229 0.314 -1.820 -0.837 RESID 54 (A): -3.667 ----- -0.966 -2.042 4.220 0.289 RESID 55 (D): -2.495 ----- -1.059 3.538 -0.310 0.049 RESID 56 (K): -12.174 ----- -0.439 -1.528 -0.763 -0.358 RESID 57 (W): -6.268 ----- -1.578 -2.300 2.533 -1.797 RESID 58 (G): -2.649 ----- 0.496 -0.590 ----- 1.204 RESID 59 (V): 0.607 ----- -1.116 0.196 1.313 1.065 RESID 60 (E): 3.569 ----- -0.035 -1.306 0.884 1.005 RESID 61 (L): 1.243 ----- -0.426 -0.680 1.041 -0.087 RESID 62 (V): 4.799 ----- 0.314 1.670 -0.740 0.533 RESID 63 (A): -0.288 ----- -0.922 -0.517 0.549 0.501 RESID 64 (A): -2.166 ----- 0.700 -0.269 -0.146 -0.062 RESID 65 (T): 3.799 ----- -0.895 -0.154 2.814 0.574 RESID 66 (P): ----- ----- 0.993 0.411 1.052 ----- RESID 67 (F): -4.261 ----- 1.092 1.514 -1.767 0.579 RESID 68 (N): -2.922 ----- 0.154 0.135 0.071 -0.105 RESID 69 (H): -1.347 ----- 0.084 -0.872 1.819 0.224 RESID 70 (Q): -1.747 ----- 0.654 1.214 -1.639 0.029 RESID 71 (V): -3.714 ----- 0.426 -0.366 1.386 -0.623 RESID 72 (D): -1.517 ----- 0.028 -0.436 -0.275 -0.111 RESID 73 (V): 5.088 ----- 1.645 1.004 -0.459 0.283 RESID 74 (K): 0.598 ----- -0.062 0.347 0.893 -0.006 RESID 75 (G): -3.258 ----- 0.084 0.174 ----- -0.342 RESID 76 (L): 1.387 ----- 1.483 0.519 -0.091 0.172 RESID 77 (G): -0.440 ----- -0.123 1.028 ----- -0.060 RESID 78 (P): ----- ----- 1.178 1.537 -0.324 ----- RESID 79 (G): 2.501 ----- 0.398 1.142 ----- -0.140 RESID 80 (L): 0.090 ----- 0.317 1.010 -0.155 0.136 RESID 81 (D): 0.879 ----- 0.917 1.222 -1.002 -0.107 RESID 82 (G): 0.817 ----- 0.476 1.234 ----- -0.255 RESID 83 (K): -0.003 ----- 1.265 0.502 0.049 -0.073 RESID 84 (L): 1.352 ----- 1.695 0.997 1.138 -0.281 RESID 85 (A): -1.338 ----- -0.305 0.844 -1.242 -0.001 RESID 86 (D): -2.525 ----- -0.476 0.468 0.364 -0.454 RESID 87 (I): 3.864 ----- 0.239 -0.126 0.564 0.281 RESID 88 (K): 1.591 ----- -0.372 0.987 -1.778 0.002 RESID 89 (Q): 1.572 ----- -1.000 -0.046 1.346 -0.235 RESID 90 (L): 5.042 ----- -1.383 -1.452 0.906 0.069 RESID 92 (P): ----- ----- -2.490 0.372 -0.488 ----- RESID 93 (T): -1.280 ----- -2.041 0.666 2.447 -0.025 RESID 94 (L): 3.817 ----- 0.198 -0.381 2.313 0.111 RESID 95 (L): 4.658 ----- 0.693 0.890 -0.348 1.634 RESID 96 (L): -0.158 ----- -0.157 -0.300 1.034 0.595 RESID 97 (Q): -0.066 ----- 0.587 -0.117 3.725 1.612 RESID 98 (Y): 3.109 ----- -1.332 0.580 2.185 0.234 RESID 99 (Y): 1.342 ----- -0.762 -4.401 1.472 0.041 RESID 100 (P): ----- ----- 1.301 -0.659 0.211 ----- RESID 101 (M): -2.050 ----- 2.350 -0.999 -2.936 1.324 RESID 102 (G): 8.904 ----- 1.101 0.888 ----- 1.025 RESID 103 (G): -0.559 ----- 0.588 0.876 ----- 1.333 RESID 104 (T): -3.901 ----- -0.255 1.349 1.377 -0.385 RESID 105 (N): ----- ----- -0.091 -0.360 -0.100 ----- RESID 106 (S): -2.694 ----- 0.634 0.488 0.237 -0.178 RESID 107 (A): 4.404 ----- -0.995 1.841 -0.479 0.356 RESID 108 (F): -3.551 ----- -0.823 -1.891 0.650 -0.016 RESID 109 (Q): 1.701 ----- -1.856 0.151 -1.361 0.393 RESID 110 (P): ----- ----- -0.901 -0.742 0.976 ----- RESID 111 (Y): 2.176 ----- 1.020 0.014 -1.325 0.744 RESID 112 (G): -3.174 ----- 0.312 0.562 ----- 0.434 RESID 113 (G): 2.297 ----- -0.360 0.218 ----- 1.326 RESID 114 (L): 1.495 ----- 0.216 -0.338 1.117 0.698 RESID 115 (G): 4.087 ----- -0.844 1.672 ----- 1.254 RESID 116 (V): -3.688 ----- -0.488 -0.404 2.345 1.004 RESID 117 (N): -2.065 ----- ----- -0.622 0.953 0.366 RESID 119 (T): ----- ----- 0.469 2.039 -0.566 ----- RESID 120 (T): -2.722 ----- 0.475 0.100 1.540 -0.739 RESID 121 (F): -2.838 ----- -0.725 1.500 0.614 -0.779 RESID 122 (F): ----- ----- -0.708 -0.569 0.017 ----- RESID 123 (D): -4.358 ----- -0.673 0.607 0.595 -0.680 RESID 124 (E): 3.637 ----- -0.993 -0.178 0.089 -0.092 RESID 125 (D): 0.527 ----- -0.935 -1.910 0.216 0.108 RESID 126 (L): 3.192 ----- -0.065 -0.554 0.789 -0.421 RESID 127 (A): 3.067 ----- 0.719 0.900 -0.256 0.158 RESID 128 (S): 0.212 ----- 1.415 2.376 -0.581 0.149 RESID 129 (N): 0.308 ----- 1.493 1.177 -0.012 -0.640 RESID 130 (R): -1.923 ----- 2.646 1.201 -2.416 -0.392 RESID 131 (K): -1.750 ----- 1.106 1.678 -0.764 -0.331 RESID 132 (A): -0.995 ----- 0.435 0.049 0.129 -0.542 RESID 133 (Q): -0.483 ----- -0.241 0.564 -0.040 -0.756 RESID 134 (G): 1.476 ----- 0.571 1.103 ----- 0.189 RESID 135 (F): -0.274 ----- 0.623 0.690 1.178 -0.451 RESID 136 (S): 1.833 ----- 0.464 0.231 0.018 0.412 RESID 137 (S): -1.176 ----- 0.054 0.355 0.765 0.241 RESID 138 (M): -2.701 ----- -0.297 0.858 0.104 -0.270 RESID 139 (K): -0.094 ----- 0.911 0.697 0.379 -0.143 RESID 140 (L): 0.333 ----- -0.442 -1.352 0.030 -0.552 RESID 141 (Q): 2.423 ----- 0.459 0.715 -0.885 0.398 RESID 142 (D): 1.006 ----- 0.611 0.710 0.772 -0.413 RESID 143 (S): 0.801 ----- -0.171 0.003 1.805 -0.068 RESID 144 (W): 1.792 ----- -0.919 -1.590 1.582 0.238 RESID 145 (G): -3.846 ----- 0.724 0.148 ----- 0.304 RESID 148 (G): ----- ----- -1.093 -0.575 ----- ----- RESID 149 (E): 2.600 ----- -0.110 -0.250 3.382 0.495 RESID 150 (L): 2.237 ----- -0.605 0.972 2.812 0.420 RESID 151 (G): 0.727 ----- -1.164 2.521 ----- 0.185 RESID 152 (F): -8.210 ----- -3.648 2.303 1.272 0.163 RESID 153 (D): -6.795 ----- 1.806 -2.363 1.270 -0.698 RESID 154 (Y): -1.065 ----- 1.629 -0.167 -0.892 0.218 RESID 155 (M): -0.275 ----- -0.289 -1.496 -4.589 0.090 RESID 156 (L): -3.592 ----- -0.189 0.383 -0.070 0.570 RESID 157 (N): 0.653 ----- -2.309 -2.549 -0.090 -0.081 RESID 158 (E): -3.521 ----- -1.434 1.743 -0.660 -0.298 RESID 159 (H): -2.615 ----- -1.038 -0.041 0.321 0.257 RESID 160 (A): 0.643 ----- 1.428 -0.400 0.917 1.395 RESID 161 (L): -2.113 ----- -0.669 -0.177 1.173 0.490 RESID 162 (F): -3.233 ----- -2.488 -0.655 0.993 -0.316 RESID 163 (N): 5.521 ----- -2.411 0.477 4.280 -1.014 RESID 164 (M): -0.555 ----- -2.201 0.385 0.736 -1.268 RESID 165 (A): -3.430 ----- -0.646 0.193 0.723 -0.125 RESID 166 (V): -5.132 ----- -1.639 0.331 -0.117 -0.158 RESID 171 (I): ----- ----- 1.663 0.616 -0.291 ----- RESID 172 (D): -2.345 ----- 1.570 0.299 0.471 0.093 RESID 173 (T): -1.612 ----- 0.785 0.572 0.039 -0.043 RESID 174 (K): -3.296 ----- 0.969 1.154 0.066 -0.442 RESID 175 (A): 1.253 ----- 1.133 1.016 -0.284 0.221 RESID 176 (S): -3.663 ----- -0.107 -0.021 0.612 -0.774 RESID 177 (I): 2.006 ----- 0.714 0.228 0.408 0.228 RESID 178 (N): 2.028 ----- 3.159 1.251 2.501 -0.571 RESID 180 (P): ----- ----- 1.287 0.878 -0.386 ----- RESID 181 (S): 0.266 ----- 0.913 0.554 0.207 0.100 RESID 182 (A): 1.767 ----- 0.893 0.647 1.276 0.082 RESID 183 (L): -1.187 ----- 1.309 0.408 1.407 -0.066 RESID 184 (G): -4.251 ----- 1.270 0.509 ----- 0.239 RESID 185 (V): -2.544 ----- 0.940 0.843 2.181 -0.389 RESID 186 (N): -2.714 ----- -0.028 0.607 0.489 0.224 RESID 187 (K): -2.185 ----- -0.357 -1.127 0.290 -0.567 RESID 188 (T): 3.313 ----- 0.545 0.164 2.699 -0.082 RESID 189 (K): -0.707 ----- 0.479 -0.247 -0.734 0.047 RESID 190 (V): 0.338 ----- 0.801 0.625 1.214 0.250 RESID 191 (D): 2.101 ----- -1.470 -0.963 0.363 0.157 RESID 192 (V): 0.959 ----- 0.171 -1.585 1.425 0.093 RESID 193 (D): 1.637 ----- 0.541 0.164 2.461 -0.036 RESID 194 (V): -0.855 ----- 0.717 0.521 -0.565 0.307 RESID 195 (D): -3.261 ----- 0.104 -0.199 -0.018 0.220 RESID 198 (V): ----- ----- 0.339 -0.183 1.901 ----- RESID 199 (Y): 2.577 ----- -0.348 -0.592 -0.563 -0.103 RESID 200 (M): 0.602 ----- -0.491 0.692 0.343 0.713 RESID 201 (I): 5.384 ----- 0.012 -0.182 1.143 -0.311 RESID 202 (G): -0.033 ----- -1.026 2.023 ----- 0.768 RESID 203 (F): 1.089 ----- 0.307 1.295 2.603 -0.009 RESID 204 (G): -0.581 ----- -0.297 1.936 ----- 0.074 RESID 205 (Y): 0.918 ----- -1.243 1.385 1.103 1.037 RESID 206 (K): 3.641 ----- -1.799 -1.134 1.137 0.183 RESID 207 (F): 1.575 ----- -0.937 -1.357 1.393 1.132 RESID 208 (L): -3.079 ----- -0.844 -0.449 1.697 -0.050 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 180 Average Difference: 0.072 +/- 2.996 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 192 Average Difference: -0.068 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 193 Average Difference: -0.193 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 170 Average Difference: -0.447 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 180 Average Difference: -0.105 +/- 0.532 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.779 0.531 RESID 3 (K): N 122.080 122.080 121.935 0.145 RESID 3 (K): C 173.490 173.490 174.227 -0.737 RESID 3 (K): CA 55.050 55.050 54.863 0.187 RESID 3 (K): CB 35.380 35.380 35.200 0.180 RESID 3 (K): H 8.620 8.620 8.295 0.325 RESID 4 (A): N 120.860 120.860 122.990 -2.130 RESID 4 (A): C 178.190 178.190 178.562 -0.372 RESID 4 (A): CA 53.480 53.480 52.837 0.642 RESID 4 (A): CB 18.140 18.140 17.957 0.183 RESID 4 (A): H 8.580 8.580 8.362 0.218 RESID 5 (G): N 112.890 112.890 112.757 0.133 RESID 5 (G): C 173.830 173.830 173.972 -0.142 RESID 5 (G): CA 44.880 44.880 44.816 0.064 RESID 5 (G): H 9.210 9.210 8.863 0.347 RESID 6 (D): N 121.590 121.590 120.275 1.315 RESID 6 (D): C 174.380 174.380 174.601 -0.221 RESID 6 (D): CA 55.790 55.790 54.068 1.722 RESID 6 (D): CB 41.760 41.760 42.581 -0.822 RESID 6 (D): H 7.620 7.620 7.670 -0.050 RESID 7 (F): N 120.860 120.860 120.713 0.147 RESID 7 (F): C 174.050 174.050 173.637 0.413 RESID 7 (F): CA 56.110 56.110 56.458 -0.348 RESID 7 (F): CB 42.550 42.550 42.138 0.412 RESID 7 (F): H 8.250 8.250 8.670 -0.420 RESID 8 (I): N 127.950 127.950 123.023 4.927 RESID 8 (I): C 174.000 174.000 173.759 0.241 RESID 8 (I): CA 61.160 61.160 60.185 0.975 RESID 8 (I): CB 42.660 42.660 40.508 2.152 RESID 8 (I): H 9.230 9.230 8.602 0.628 RESID 9 (I): N 125.380 125.380 120.999 4.381 RESID 9 (I): C 173.630 173.630 174.636 -1.006 RESID 9 (I): CA 59.600 59.600 59.427 0.173 RESID 9 (I): CB 41.180 41.180 39.909 1.271 RESID 9 (I): H 8.580 8.580 8.586 -0.006 RESID 10 (R): N 124.950 124.950 120.529 4.421 RESID 10 (R): C 175.030 175.030 174.689 0.341 RESID 10 (R): CA 53.920 53.920 54.897 -0.977 RESID 10 (R): CB 31.880 31.880 35.516 -3.636 RESID 10 (R): H 9.230 9.230 8.924 0.306 RESID 11 (G): N 105.650 105.650 106.921 -1.271 RESID 11 (G): C 172.090 172.090 172.747 -0.657 RESID 11 (G): CA 44.460 44.460 43.467 0.993 RESID 11 (G): H 8.780 8.780 8.353 0.427 RESID 12 (G): N 107.800 107.800 106.340 1.460 RESID 12 (G): C 171.460 171.460 171.804 -0.344 RESID 12 (G): CA 46.630 46.630 44.280 2.350 RESID 12 (G): H 8.510 8.510 8.600 -0.090 RESID 13 (F): N 119.900 119.900 123.887 -3.987 RESID 13 (F): C 174.190 174.190 173.643 0.547 RESID 13 (F): CA 56.340 56.340 56.781 -0.441 RESID 13 (F): CB 41.090 41.090 43.193 -2.103 RESID 13 (F): H 8.610 8.610 9.036 -0.426 RESID 14 (A): N 128.030 128.030 129.498 -1.468 RESID 14 (A): C 176.560 176.560 177.434 -0.874 RESID 14 (A): CA 49.940 49.940 50.798 -0.858 RESID 14 (A): CB 20.360 20.360 21.005 -0.645 RESID 14 (A): H 9.220 9.220 8.876 0.344 RESID 15 (T): N 118.620 118.620 113.549 5.071 RESID 15 (T): CA 61.440 61.440 61.807 -0.367 RESID 15 (T): CB 71.370 71.370 69.454 1.916 RESID 15 (T): H 9.220 9.220 8.316 0.904 RESID 18 (P): C 176.690 176.690 176.171 0.519 RESID 18 (P): CA 63.610 63.610 63.857 -0.247 RESID 18 (P): CB 32.440 32.440 32.632 -0.192 RESID 19 (D): N 120.320 120.320 115.643 4.677 RESID 19 (D): C 175.950 175.950 174.975 0.975 RESID 19 (D): CA 54.710 54.710 53.695 1.015 RESID 19 (D): CB 41.450 41.450 43.474 -2.024 RESID 19 (D): H 8.330 8.330 7.888 0.442 RESID 20 (D): N 121.990 121.990 122.341 -0.351 RESID 20 (D): C 176.760 176.760 176.768 -0.008 RESID 20 (D): CA 54.470 54.470 54.686 -0.216 RESID 20 (D): CB 41.310 41.310 42.218 -0.908 RESID 20 (D): H 8.240 8.240 8.552 -0.312 RESID 21 (S): N 117.050 117.050 115.079 1.971 RESID 21 (S): C 175.170 175.170 173.486 1.684 RESID 21 (S): CA 59.490 59.490 57.561 1.929 RESID 21 (S): CB 64.080 64.080 64.987 -0.907 RESID 21 (S): H 8.360 8.360 7.836 0.524 RESID 22 (S): N 117.820 117.820 117.388 0.432 RESID 22 (S): C 174.940 174.940 173.948 0.992 RESID 22 (S): CA 59.160 59.160 58.316 0.844 RESID 22 (S): CB 64.110 64.110 62.540 1.570 RESID 22 (S): H 8.310 8.310 8.775 -0.465 RESID 23 (S): N 117.660 117.660 118.224 -0.564 RESID 23 (S): C 174.340 174.340 174.040 0.300 RESID 23 (S): CA 59.050 59.050 58.244 0.806 RESID 23 (S): CB 64.210 64.210 63.737 0.473 RESID 23 (S): H 8.120 8.120 8.375 -0.255 RESID 24 (D): N 122.590 122.590 119.174 3.416 RESID 24 (D): C 176.250 176.250 174.417 1.833 RESID 24 (D): CA 54.910 54.910 55.657 -0.747 RESID 24 (D): CB 41.270 41.270 39.930 1.340 RESID 24 (D): H 8.230 8.230 8.707 -0.477 RESID 25 (I): N 120.650 120.650 112.512 8.138 RESID 25 (I): C 176.190 176.190 175.831 0.359 RESID 25 (I): CA 61.880 61.880 60.186 1.694 RESID 25 (I): CB 38.730 38.730 39.825 -1.095 RESID 25 (I): H 7.860 7.860 7.486 0.374 RESID 26 (K): N 124.420 124.420 125.010 -0.590 RESID 26 (K): C 176.640 176.640 176.355 0.285 RESID 26 (K): CA 56.520 56.520 57.952 -1.432 RESID 26 (K): CB 32.890 32.890 32.637 0.253 RESID 26 (K): H 8.140 8.140 8.598 -0.458 RESID 27 (L): N 123.120 123.120 114.693 8.427 RESID 27 (L): C 177.110 177.110 174.078 3.032 RESID 27 (L): CA 55.590 55.590 54.772 0.818 RESID 27 (L): CB 42.500 42.500 42.424 0.076 RESID 27 (L): H 8.080 8.080 7.469 0.611 RESID 28 (D): N 120.850 120.850 120.804 0.046 RESID 28 (D): C 176.960 176.960 177.151 -0.191 RESID 28 (D): CA 54.800 54.800 53.934 0.867 RESID 28 (D): CB 41.380 41.380 42.335 -0.955 RESID 28 (D): H 8.180 8.180 8.130 0.050 RESID 29 (G): N 109.800 109.800 115.430 -5.630 RESID 29 (G): C 174.370 174.370 174.526 -0.156 RESID 29 (G): CA 46.150 46.150 45.910 0.240 RESID 29 (G): H 8.230 8.230 8.761 -0.531 RESID 30 (A): N 123.880 123.880 125.124 -1.244 RESID 30 (A): C 178.040 178.040 178.077 -0.037 RESID 30 (A): CA 53.140 53.140 53.024 0.116 RESID 30 (A): CB 19.350 19.350 19.529 -0.179 RESID 30 (A): H 8.040 8.040 7.850 0.190 RESID 31 (K): N 119.800 119.800 119.844 -0.044 RESID 31 (K): C 176.770 176.770 174.580 2.190 RESID 31 (K): CA 56.870 56.870 55.700 1.170 RESID 31 (K): CB 32.980 32.980 33.506 -0.526 RESID 31 (K): H 8.060 8.060 7.935 0.125 RESID 32 (Q): N 120.930 120.930 119.667 1.263 RESID 32 (Q): C 176.000 176.000 174.846 1.154 RESID 32 (Q): CA 56.280 56.280 56.347 -0.068 RESID 32 (Q): CB 29.580 29.580 29.875 -0.295 RESID 32 (Q): H 8.170 8.170 8.530 -0.360 RESID 33 (R): N 122.370 122.370 123.100 -0.730 RESID 33 (R): C 176.820 176.820 176.261 0.559 RESID 33 (R): CA 56.680 56.680 56.398 0.283 RESID 33 (R): CB 31.040 31.040 31.471 -0.431 RESID 33 (R): H 8.270 8.270 8.652 -0.382 RESID 34 (G): N 110.210 110.210 111.103 -0.893 RESID 34 (G): C 174.280 174.280 173.922 0.358 RESID 34 (G): CA 45.770 45.770 44.936 0.834 RESID 34 (G): H 8.360 8.360 7.982 0.378 RESID 35 (T): N 114.100 114.100 112.550 1.550 RESID 35 (T): C 174.550 174.550 174.252 0.298 RESID 35 (T): CA 62.140 62.140 61.957 0.183 RESID 35 (T): CB 70.330 70.330 69.932 0.398 RESID 35 (T): H 7.970 7.970 7.607 0.363 RESID 36 (K): N 123.850 123.850 124.130 -0.280 RESID 36 (K): C 176.040 176.040 176.174 -0.134 RESID 36 (K): CA 56.600 56.600 56.632 -0.032 RESID 36 (K): CB 33.280 33.280 33.615 -0.335 RESID 36 (K): H 8.230 8.230 8.524 -0.294 RESID 37 (A): N 125.650 125.650 120.471 5.179 RESID 37 (A): C 177.570 177.570 177.864 -0.294 RESID 37 (A): CA 52.860 52.860 53.150 -0.290 RESID 37 (A): CB 19.610 19.610 20.482 -0.872 RESID 37 (A): H 8.290 8.290 8.577 -0.287 RESID 38 (T): N 113.350 113.350 111.770 1.580 RESID 38 (T): C 174.540 174.540 175.957 -1.417 RESID 38 (T): CA 62.010 62.010 62.778 -0.768 RESID 38 (T): CB 70.350 70.350 69.454 0.896 RESID 38 (T): H 7.970 7.970 8.015 -0.045 RESID 39 (V): N 120.790 120.790 119.507 1.283 RESID 39 (V): C 175.620 175.620 175.837 -0.217 RESID 39 (V): CA 62.470 62.470 62.212 0.258 RESID 39 (V): CB 32.940 32.940 32.687 0.253 RESID 39 (V): H 8.020 8.020 7.872 0.148 RESID 40 (D): N 123.690 123.690 119.718 3.972 RESID 40 (D): C 176.190 176.190 176.205 -0.015 RESID 40 (D): CA 54.780 54.780 55.319 -0.539 RESID 40 (D): CB 41.590 41.590 39.985 1.605 RESID 40 (D): H 8.310 8.310 8.859 -0.549 RESID 41 (S): N 115.470 115.470 115.213 0.257 RESID 41 (S): C 174.170 174.170 174.238 -0.068 RESID 41 (S): CA 59.000 59.000 59.641 -0.641 RESID 41 (S): CB 64.420 64.420 63.960 0.460 RESID 41 (S): H 8.130 8.130 8.257 -0.127 RESID 42 (D): N 122.430 122.430 119.925 2.505 RESID 42 (D): C 175.740 175.740 174.603 1.137 RESID 42 (D): CA 54.780 54.780 54.943 -0.163 RESID 42 (D): CB 41.620 41.620 40.697 0.923 RESID 42 (D): H 8.410 8.410 8.089 0.321 RESID 43 (T): N 117.580 117.580 114.747 2.833 RESID 43 (T): C 173.630 173.630 173.556 0.074 RESID 43 (T): CA 63.120 63.120 60.528 2.592 RESID 43 (T): CB 70.650 70.650 69.924 0.726 RESID 43 (T): H 8.010 8.010 7.997 0.013 RESID 44 (Q): N 125.420 125.420 120.840 4.580 RESID 44 (Q): C 174.080 174.080 174.506 -0.426 RESID 44 (Q): CA 55.110 55.110 54.652 0.458 RESID 44 (Q): CB 31.570 31.570 30.000 1.571 RESID 44 (Q): H 9.260 9.260 8.191 1.069 RESID 45 (L): N 124.190 124.190 125.283 -1.093 RESID 45 (L): C 175.970 175.970 176.983 -1.013 RESID 45 (L): CA 54.690 54.690 54.824 -0.134 RESID 45 (L): CB 42.270 42.270 42.027 0.243 RESID 45 (L): H 8.550 8.550 8.579 -0.029 RESID 46 (G): N 113.310 113.310 111.708 1.602 RESID 46 (G): C 171.180 171.180 172.974 -1.794 RESID 46 (G): CA 44.400 44.400 44.306 0.094 RESID 46 (G): H 8.810 8.810 8.173 0.637 RESID 47 (L): N 123.890 123.890 125.261 -1.371 RESID 47 (L): C 175.400 175.400 175.187 0.213 RESID 47 (L): CA 53.750 53.750 53.630 0.119 RESID 47 (L): CB 46.800 46.800 44.147 2.653 RESID 47 (L): H 8.590 8.590 8.795 -0.205 RESID 48 (T): N 111.210 111.210 118.345 -7.135 RESID 48 (T): C 172.520 172.520 173.319 -0.799 RESID 48 (T): CA 58.950 58.950 61.124 -2.174 RESID 48 (T): CB 72.360 72.360 72.124 0.236 RESID 48 (T): H 8.620 8.620 9.066 -0.446 RESID 49 (F): N 118.810 118.810 126.572 -7.762 RESID 49 (F): C 174.700 174.700 174.971 -0.271 RESID 49 (F): CA 55.080 55.080 56.700 -1.620 RESID 49 (F): CB 42.360 42.360 41.008 1.352 RESID 49 (F): H 8.410 8.410 8.632 -0.222 RESID 50 (T): N 121.230 121.230 120.539 0.691 RESID 50 (T): C 173.250 173.250 173.235 0.015 RESID 50 (T): CA 62.740 62.740 61.646 1.094 RESID 50 (T): CB 73.740 73.740 70.424 3.316 RESID 50 (T): H 9.330 9.330 8.676 0.654 RESID 51 (Y): N 126.010 126.010 123.372 2.638 RESID 51 (Y): C 174.850 174.850 175.247 -0.397 RESID 51 (Y): CA 56.240 56.240 56.592 -0.352 RESID 51 (Y): CB 41.630 41.630 39.688 1.942 RESID 51 (Y): H 9.150 9.150 9.465 -0.315 RESID 52 (M): N 127.390 127.390 123.109 4.281 RESID 52 (M): C 174.490 174.490 174.888 -0.398 RESID 52 (M): CA 52.450 52.450 56.805 -4.355 RESID 52 (M): CB 28.590 28.590 33.300 -4.710 RESID 52 (M): H 7.950 7.950 8.289 -0.339 RESID 53 (F): N 123.830 123.830 126.540 -2.710 RESID 53 (F): C 173.720 173.720 173.693 0.027 RESID 53 (F): CA 57.110 57.110 56.805 0.305 RESID 53 (F): CB 39.420 39.420 41.259 -1.839 RESID 53 (F): H 7.720 7.720 8.535 -0.815 RESID 54 (A): N 125.650 125.650 128.031 -2.381 RESID 54 (A): C 175.020 175.020 175.478 -0.458 RESID 54 (A): CA 50.740 50.740 53.131 -2.391 RESID 54 (A): CB 22.700 22.700 18.537 4.163 RESID 54 (A): H 8.360 8.360 8.256 0.104 RESID 55 (D): N 118.790 118.790 121.283 -2.493 RESID 55 (D): C 174.780 174.780 175.605 -0.825 RESID 55 (D): CA 58.590 58.590 54.600 3.990 RESID 55 (D): CB 40.430 40.430 40.651 -0.222 RESID 55 (D): H 8.590 8.590 8.389 0.201 RESID 56 (K): N 106.200 106.200 117.269 -11.069 RESID 56 (K): C 174.940 174.940 174.793 0.147 RESID 56 (K): CA 55.260 55.260 56.931 -1.671 RESID 56 (K): CB 34.510 34.510 35.310 -0.800 RESID 56 (K): H 7.260 7.260 7.202 0.058 RESID 57 (W): N 115.680 115.680 121.030 -5.350 RESID 57 (W): C 173.940 173.940 175.369 -1.429 RESID 57 (W): CA 55.410 55.410 57.303 -1.893 RESID 57 (W): CB 34.470 34.470 31.718 2.752 RESID 57 (W): H 6.570 6.570 8.239 -1.669 RESID 58 (G): N 107.610 107.610 109.829 -2.219 RESID 58 (G): C 172.730 172.730 172.087 0.643 RESID 58 (G): CA 45.050 45.050 45.686 -0.636 RESID 58 (G): H 9.260 9.260 8.296 0.964 RESID 59 (V): N 118.130 118.130 121.461 -3.331 RESID 59 (V): C 173.000 173.000 174.308 -1.308 RESID 59 (V): CA 59.950 59.950 59.430 0.520 RESID 59 (V): CB 35.170 35.170 33.638 1.532 RESID 59 (V): H 9.030 9.030 7.939 1.091 RESID 60 (E): N 127.900 127.900 122.072 5.828 RESID 60 (E): C 174.470 174.470 175.015 -0.545 RESID 60 (E): CA 52.940 52.940 54.529 -1.589 RESID 60 (E): CB 35.100 35.100 34.011 1.089 RESID 60 (E): H 9.440 9.440 8.648 0.792 RESID 61 (L): N 127.410 127.410 118.703 8.707 RESID 61 (L): C 174.950 174.950 175.703 -0.753 RESID 61 (L): CA 53.390 53.390 54.059 -0.669 RESID 61 (L): CB 45.980 45.980 44.127 1.853 RESID 61 (L): H 8.740 8.740 8.231 0.509 RESID 62 (V): N 125.750 125.750 122.852 2.898 RESID 62 (V): C 173.960 173.960 174.694 -0.734 RESID 62 (V): CA 61.350 61.350 60.839 0.511 RESID 62 (V): CB 34.740 34.740 33.845 0.895 RESID 62 (V): H 8.790 8.790 8.107 0.683 RESID 63 (A): N 127.230 127.230 126.937 0.293 RESID 63 (A): C 173.930 173.930 174.613 -0.683 RESID 63 (A): CA 51.140 51.140 52.038 -0.898 RESID 63 (A): CB 22.500 22.500 21.803 0.697 RESID 63 (A): H 8.740 8.740 8.194 0.546 RESID 64 (A): N 120.410 120.410 125.671 -5.261 RESID 64 (A): C 176.770 176.770 177.439 -0.669 RESID 64 (A): CA 51.420 51.420 51.109 0.311 RESID 64 (A): CB 22.590 22.590 22.197 0.393 RESID 64 (A): H 8.290 8.290 8.385 -0.095 RESID 65 (T): N 116.130 116.130 118.245 -2.115 RESID 65 (T): C 171.220 171.220 172.791 -1.571 RESID 65 (T): CA 58.860 58.860 60.814 -1.954 RESID 65 (T): CB 72.020 72.020 68.937 3.083 RESID 65 (T): H 8.760 8.760 8.243 0.517 RESID 66 (P): C 176.720 176.720 176.717 0.003 RESID 66 (P): CA 63.610 63.610 62.921 0.689 RESID 66 (P): CB 32.550 32.550 32.427 0.123 RESID 67 (F): N 120.360 120.360 118.721 1.639 RESID 67 (F): C 175.480 175.480 176.401 -0.921 RESID 67 (F): CA 58.840 58.840 58.744 0.096 RESID 67 (F): CB 40.170 40.170 39.959 0.211 RESID 67 (F): H 8.590 8.590 8.384 0.206 RESID 68 (N): N 119.030 119.030 120.069 -1.039 RESID 68 (N): C 174.740 174.740 174.116 0.624 RESID 68 (N): CA 53.430 53.430 54.109 -0.680 RESID 68 (N): CB 39.420 39.420 39.149 0.271 RESID 68 (N): H 8.340 8.340 8.701 -0.361 RESID 69 (H): N 119.590 119.590 121.146 -1.556 RESID 69 (H): C 174.370 174.370 174.163 0.207 RESID 69 (H): CA 55.950 55.950 56.366 -0.416 RESID 69 (H): CB 29.960 29.960 29.552 0.408 RESID 69 (H): H 8.350 8.350 8.466 -0.116 RESID 70 (Q): N 121.980 121.980 123.495 -1.515 RESID 70 (Q): C 175.740 175.740 174.550 1.190 RESID 70 (Q): CA 56.340 56.340 55.050 1.290 RESID 70 (Q): CB 29.660 29.660 30.739 -1.079 RESID 70 (Q): H 8.350 8.350 8.524 -0.174 RESID 71 (V): N 120.530 120.530 117.894 2.636 RESID 71 (V): C 175.500 175.500 174.844 0.656 RESID 71 (V): CA 62.540 62.540 62.114 0.426 RESID 71 (V): CB 33.090 33.090 32.530 0.560 RESID 71 (V): H 8.020 8.020 8.373 -0.353 RESID 72 (D): N 123.910 123.910 126.093 -2.183 RESID 72 (D): C 176.300 176.300 176.226 0.074 RESID 72 (D): CA 54.340 54.340 52.937 1.403 RESID 72 (D): CB 41.480 41.480 43.576 -2.096 RESID 72 (D): H 8.280 8.280 8.409 -0.129 RESID 73 (V): N 120.580 120.580 120.257 0.323 RESID 73 (V): C 176.350 176.350 175.129 1.221 RESID 73 (V): CA 62.970 62.970 62.524 0.446 RESID 73 (V): CB 32.550 32.550 32.218 0.332 RESID 73 (V): H 7.960 7.960 8.161 -0.201 RESID 74 (K): N 123.620 123.620 121.962 1.658 RESID 74 (K): C 177.130 177.130 175.934 1.196 RESID 74 (K): CA 57.060 57.060 55.973 1.087 RESID 74 (K): CB 32.860 32.860 33.039 -0.179 RESID 74 (K): H 8.230 8.230 7.749 0.481 RESID 75 (G): N 109.370 109.370 112.136 -2.766 RESID 75 (G): C 174.030 174.030 173.812 0.218 RESID 75 (G): CA 45.800 45.800 45.496 0.304 RESID 75 (G): H 8.160 8.160 8.501 -0.341 RESID 76 (L): N 121.660 121.660 121.859 -0.199 RESID 76 (L): C 177.410 177.410 176.881 0.529 RESID 76 (L): CA 55.410 55.410 54.552 0.858 RESID 76 (L): CB 42.790 42.790 43.764 -0.974 RESID 76 (L): H 8.030 8.030 8.121 -0.091 RESID 77 (G): N 109.330 109.330 109.718 -0.388 RESID 77 (G): C 171.800 171.800 172.227 -0.427 RESID 77 (G): CA 44.990 44.990 44.052 0.938 RESID 77 (G): H 8.100 8.100 8.367 -0.267 RESID 78 (P): C 177.740 177.740 176.708 1.032 RESID 78 (P): CA 63.890 63.890 62.926 0.964 RESID 78 (P): CB 32.170 32.170 32.233 -0.062 RESID 79 (G): N 109.530 109.530 111.637 -2.107 RESID 79 (G): C 174.460 174.460 172.896 1.564 RESID 79 (G): CA 45.780 45.780 44.806 0.974 RESID 79 (G): H 8.410 8.410 8.418 -0.008 RESID 80 (L): N 121.880 121.880 119.574 2.306 RESID 80 (L): C 177.100 177.100 174.774 2.326 RESID 80 (L): CA 55.720 55.720 54.755 0.966 RESID 80 (L): CB 42.580 42.580 45.726 -3.146 RESID 80 (L): H 8.010 8.010 8.015 -0.005 RESID 81 (D): N 119.990 119.990 121.536 -1.546 RESID 81 (D): C 176.880 176.880 175.664 1.216 RESID 81 (D): CA 54.770 54.770 54.392 0.378 RESID 81 (D): CB 41.390 41.390 42.138 -0.748 RESID 81 (D): H 8.220 8.220 8.496 -0.276 RESID 82 (G): N 109.270 109.270 110.378 -1.108 RESID 82 (G): C 174.190 174.190 175.361 -1.171 RESID 82 (G): CA 45.990 45.990 45.444 0.546 RESID 82 (G): H 8.170 8.170 8.347 -0.177 RESID 83 (K): N 121.000 121.000 121.338 -0.338 RESID 83 (K): C 176.610 176.610 176.179 0.431 RESID 83 (K): CA 56.620 56.620 55.888 0.732 RESID 83 (K): CB 33.020 33.020 33.233 -0.213 RESID 83 (K): H 7.970 7.970 8.028 -0.058 RESID 84 (L): N 123.120 123.120 124.019 -0.899 RESID 84 (L): C 176.920 176.920 176.284 0.636 RESID 84 (L): CA 55.550 55.550 54.023 1.527 RESID 84 (L): CB 42.430 42.430 42.669 -0.239 RESID 84 (L): H 8.130 8.130 8.461 -0.331 RESID 85 (A): N 123.930 123.930 128.564 -4.634 RESID 85 (A): C 177.060 177.060 177.233 -0.173 RESID 85 (A): CA 52.790 52.790 51.533 1.257 RESID 85 (A): CB 19.670 19.670 19.377 0.293 RESID 85 (A): H 8.040 8.040 8.469 -0.429 RESID 86 (D): N 119.760 119.760 123.788 -4.028 RESID 86 (D): C 175.820 175.820 175.940 -0.120 RESID 86 (D): CA 54.520 54.520 53.968 0.552 RESID 86 (D): CB 41.390 41.390 42.065 -0.675 RESID 86 (D): H 8.110 8.110 8.611 -0.501 RESID 87 (I): N 120.620 120.620 119.164 1.456 RESID 87 (I): C 175.740 175.740 175.591 0.149 RESID 87 (I): CA 61.160 61.160 60.819 0.341 RESID 87 (I): CB 39.260 39.260 40.511 -1.252 RESID 87 (I): H 7.800 7.800 8.201 -0.401 RESID 88 (K): N 125.820 125.820 125.671 0.149 RESID 88 (K): C 175.340 175.340 175.912 -0.572 RESID 88 (K): CA 56.300 56.300 55.748 0.552 RESID 88 (K): CB 32.900 32.900 33.138 -0.238 RESID 88 (K): H 8.250 8.250 8.515 -0.265 RESID 89 (Q): N 121.750 121.750 124.170 -2.420 RESID 89 (Q): C 175.000 175.000 175.343 -0.343 RESID 89 (Q): CA 55.210 55.210 55.443 -0.233 RESID 89 (Q): CB 30.570 30.570 28.850 1.720 RESID 89 (Q): H 8.000 8.000 8.656 -0.656 RESID 90 (L): N 126.660 126.660 128.220 -1.560 RESID 90 (L): C 174.240 174.240 175.650 -1.410 RESID 90 (L): CA 52.720 52.720 53.337 -0.617 RESID 90 (L): CB 42.350 42.350 42.092 0.258 RESID 90 (L): H 8.630 8.630 8.348 0.282 RESID 92 (P): C 173.900 173.900 176.561 -2.661 RESID 92 (P): CA 63.320 63.320 62.790 0.530 RESID 92 (P): CB 31.920 31.920 32.708 -0.788 RESID 93 (T): N 119.770 119.770 115.571 4.199 RESID 93 (T): C 171.360 171.360 173.757 -2.397 RESID 93 (T): CA 62.610 62.610 62.505 0.105 RESID 93 (T): CB 72.680 72.680 69.723 2.957 RESID 93 (T): H 8.290 8.290 8.237 0.053 RESID 94 (L): N 128.880 128.880 128.608 0.272 RESID 94 (L): C 175.130 175.130 174.861 0.269 RESID 94 (L): CA 53.520 53.520 54.112 -0.592 RESID 94 (L): CB 46.140 46.140 44.447 1.693 RESID 94 (L): H 8.680 8.680 8.588 0.092 RESID 95 (L): N 123.630 123.630 121.584 2.046 RESID 95 (L): C 175.540 175.540 174.520 1.020 RESID 95 (L): CA 55.190 55.190 53.286 1.904 RESID 95 (L): CB 45.300 45.300 45.206 0.094 RESID 95 (L): H 9.580 9.580 8.801 0.779 RESID 96 (L): N 123.150 123.150 114.467 8.683 RESID 96 (L): C 174.960 174.960 175.564 -0.604 RESID 96 (L): CA 54.420 54.420 54.115 0.305 RESID 96 (L): CB 44.560 44.560 44.769 -0.209 RESID 96 (L): H 8.770 8.770 9.103 -0.333 RESID 97 (Q): N 121.290 121.290 120.261 1.029 RESID 97 (Q): C 174.380 174.380 174.746 -0.366 RESID 97 (Q): CA 54.740 54.740 54.324 0.416 RESID 97 (Q): CB 36.600 36.600 33.574 3.026 RESID 97 (Q): H 9.480 9.480 9.293 0.187 RESID 98 (Y): N 122.250 122.250 119.807 2.443 RESID 98 (Y): C 173.460 173.460 174.989 -1.529 RESID 98 (Y): CA 55.160 55.160 56.201 -1.041 RESID 98 (Y): CB 42.420 42.420 42.023 0.397 RESID 98 (Y): H 9.010 9.010 8.653 0.357 RESID 99 (Y): N 126.860 126.860 119.584 7.276 RESID 99 (Y): C 175.380 175.380 173.815 1.565 RESID 99 (Y): CA 54.220 54.220 53.888 0.332 RESID 99 (Y): CB 38.890 38.890 37.905 0.985 RESID 99 (Y): H 8.300 8.300 7.906 0.394 RESID 100 (P): C 178.330 178.330 176.806 1.524 RESID 100 (P): CA 64.750 64.750 64.366 0.384 RESID 100 (P): CB 32.130 32.130 31.948 0.182 RESID 101 (M): N 114.520 114.520 118.560 -4.040 RESID 101 (M): C 178.240 178.240 175.730 2.510 RESID 101 (M): CA 53.500 53.500 54.270 -0.770 RESID 101 (M): CB 30.160 30.160 32.402 -2.242 RESID 101 (M): H 9.390 9.390 7.691 1.699 RESID 102 (G): N 117.500 117.500 108.210 9.290 RESID 102 (G): C 175.690 175.690 174.601 1.089 RESID 102 (G): CA 46.760 46.760 45.010 1.750 RESID 102 (G): H 8.640 8.640 7.469 1.171 RESID 103 (G): N 111.030 111.030 112.178 -1.148 RESID 103 (G): C 174.070 174.070 174.455 -0.385 RESID 103 (G): CA 46.140 46.140 44.906 1.234 RESID 103 (G): H 9.390 9.390 8.057 1.333 RESID 104 (T): N 109.290 109.290 114.327 -5.037 RESID 104 (T): C 174.290 174.290 174.568 -0.278 RESID 104 (T): CA 60.900 60.900 59.971 0.929 RESID 104 (T): CB 72.070 72.070 70.132 1.938 RESID 104 (T): H 7.290 7.290 7.853 -0.563 RESID 105 (N): C 175.050 175.050 174.600 0.450 RESID 105 (N): CA 52.880 52.880 53.308 -0.428 RESID 105 (N): CB 38.260 38.260 38.756 -0.496 RESID 106 (S): N 113.000 113.000 114.742 -1.742 RESID 106 (S): C 176.000 176.000 174.188 1.812 RESID 106 (S): CA 58.700 58.700 56.952 1.748 RESID 106 (S): CB 64.540 64.540 64.521 0.019 RESID 106 (S): H 7.450 7.450 7.516 -0.066 RESID 107 (A): N 132.220 132.220 125.968 6.252 RESID 107 (A): C 176.610 176.610 176.933 -0.323 RESID 107 (A): CA 54.380 54.380 52.318 2.062 RESID 107 (A): CB 18.690 18.690 18.992 -0.302 RESID 107 (A): H 8.870 8.870 8.554 0.316 RESID 108 (F): N 116.050 116.050 118.123 -2.073 RESID 108 (F): C 174.270 174.270 175.629 -1.359 RESID 108 (F): CA 56.140 56.140 58.623 -2.483 RESID 108 (F): CB 40.520 40.520 38.494 2.026 RESID 108 (F): H 7.550 7.550 7.796 -0.246 RESID 109 (Q): N 128.260 128.260 124.455 3.805 RESID 109 (Q): C 172.300 172.300 173.905 -1.605 RESID 109 (Q): CA 52.310 52.310 52.765 -0.455 RESID 109 (Q): CB 29.050 29.050 29.375 -0.325 RESID 109 (Q): H 9.060 9.060 8.343 0.717 RESID 110 (P): C 175.020 175.020 175.950 -0.930 RESID 110 (P): CA 61.550 61.550 62.600 -1.050 RESID 110 (P): CB 33.280 33.280 32.074 1.206 RESID 111 (Y): N 115.730 115.730 122.871 -7.141 RESID 111 (Y): C 173.850 173.850 175.426 -1.576 RESID 111 (Y): CA 56.470 56.470 57.382 -0.911 RESID 111 (Y): CB 38.650 38.650 42.233 -3.583 RESID 111 (Y): H 8.500 8.500 9.159 -0.659 RESID 112 (G): N 103.570 103.570 110.458 -6.888 RESID 112 (G): C 172.020 172.020 173.363 -1.343 RESID 112 (G): CA 43.950 43.950 44.767 -0.818 RESID 112 (G): H 8.110 8.110 8.518 -0.408 RESID 113 (G): N 108.510 108.510 110.580 -2.070 RESID 113 (G): C 171.540 171.540 172.187 -0.647 RESID 113 (G): CA 46.120 46.120 44.213 1.907 RESID 113 (G): H 9.080 9.080 8.190 0.890 RESID 114 (L): N 120.270 120.270 125.327 -5.057 RESID 114 (L): C 175.810 175.810 175.754 0.056 RESID 114 (L): CA 53.920 53.920 53.903 0.017 RESID 114 (L): CB 47.940 47.940 46.982 0.958 RESID 114 (L): H 8.620 8.620 8.512 0.108 RESID 115 (G): N 110.620 110.620 110.999 -0.379 RESID 115 (G): C 171.560 171.560 172.324 -0.764 RESID 115 (G): CA 46.940 46.940 43.880 3.060 RESID 115 (G): H 9.000 9.000 8.470 0.530 RESID 116 (V): N 113.600 113.600 120.921 -7.321 RESID 116 (V): C 174.120 174.120 174.475 -0.355 RESID 116 (V): CA 58.970 58.970 60.761 -1.792 RESID 116 (V): CB 36.600 36.600 33.885 2.716 RESID 116 (V): H 8.680 8.680 7.703 0.977 RESID 117 (N): N 120.020 120.020 124.892 -4.872 RESID 117 (N): CA 52.190 52.190 52.750 -0.560 RESID 117 (N): CB 42.450 42.450 41.562 0.888 RESID 117 (N): H 8.840 8.840 8.472 0.368 RESID 119 (T): C 174.350 174.350 172.877 1.473 RESID 119 (T): CA 63.140 63.140 61.875 1.265 RESID 119 (T): CB 70.170 70.170 69.418 0.752 RESID 120 (T): N 114.120 114.120 117.582 -3.462 RESID 120 (T): C 174.220 174.220 174.515 -0.295 RESID 120 (T): CA 61.900 61.900 61.881 0.019 RESID 120 (T): CB 70.140 70.140 69.494 0.646 RESID 120 (T): H 7.570 7.570 8.144 -0.574 RESID 121 (F): N 121.230 121.230 123.774 -2.544 RESID 121 (F): C 174.910 174.910 176.197 -1.287 RESID 121 (F): CA 58.720 58.720 57.955 0.765 RESID 121 (F): CB 40.470 40.470 40.370 0.100 RESID 121 (F): H 7.830 7.830 8.466 -0.636 RESID 122 (F): C 175.070 175.070 174.997 0.073 RESID 122 (F): CA 57.890 57.890 58.799 -0.909 RESID 122 (F): CB 39.870 39.870 39.138 0.732 RESID 123 (D): N 122.170 122.170 119.967 2.203 RESID 123 (D): C 176.150 176.150 176.531 -0.381 RESID 123 (D): CA 54.530 54.530 54.010 0.520 RESID 123 (D): CB 41.830 41.830 40.170 1.660 RESID 123 (D): H 7.950 7.950 8.283 -0.333 RESID 124 (E): N 122.690 122.690 120.190 2.500 RESID 124 (E): C 176.630 176.630 177.513 -0.883 RESID 124 (E): CA 57.620 57.620 59.222 -1.603 RESID 124 (E): CB 30.450 30.450 29.877 0.573 RESID 124 (E): H 8.340 8.340 8.654 -0.314 RESID 125 (D): N 121.280 121.280 119.375 1.905 RESID 125 (D): C 176.940 176.940 177.609 -0.669 RESID 125 (D): CA 55.180 55.180 56.369 -1.189 RESID 125 (D): CB 41.220 41.220 40.571 0.650 RESID 125 (D): H 8.310 8.310 8.479 -0.169 RESID 126 (L): N 122.830 122.830 119.368 3.462 RESID 126 (L): C 178.020 178.020 178.470 -0.450 RESID 126 (L): CA 56.450 56.450 56.819 -0.369 RESID 126 (L): CB 42.150 42.150 41.711 0.439 RESID 126 (L): H 8.010 8.010 7.866 0.144 RESID 127 (A): N 122.660 122.660 118.682 3.978 RESID 127 (A): C 178.600 178.600 177.485 1.115 RESID 127 (A): CA 53.780 53.780 53.006 0.774 RESID 127 (A): CB 19.000 19.000 19.809 -0.809 RESID 127 (A): H 8.100 8.100 7.731 0.369 RESID 128 (S): N 113.740 113.740 114.544 -0.804 RESID 128 (S): C 175.010 175.010 173.029 1.981 RESID 128 (S): CA 59.580 59.580 59.074 0.506 RESID 128 (S): CB 63.800 63.800 62.468 1.332 RESID 128 (S): H 7.920 7.920 8.055 -0.135 RESID 129 (N): N 120.300 120.300 120.481 -0.181 RESID 129 (N): C 175.590 175.590 175.253 0.337 RESID 129 (N): CA 54.180 54.180 53.442 0.738 RESID 129 (N): CB 38.900 38.900 39.096 -0.196 RESID 129 (N): H 8.120 8.120 8.543 -0.423 RESID 130 (R): N 120.630 120.630 121.949 -1.319 RESID 130 (R): C 176.720 176.720 175.516 1.204 RESID 130 (R): CA 57.240 57.240 57.385 -0.145 RESID 130 (R): CB 30.500 30.500 28.691 1.809 RESID 130 (R): H 8.050 8.050 9.069 -1.019 RESID 131 (K): N 121.150 121.150 113.392 7.758 RESID 131 (K): C 176.750 176.750 175.121 1.629 RESID 131 (K): CA 57.050 57.050 57.543 -0.493 RESID 131 (K): CB 32.870 32.870 31.299 1.571 RESID 131 (K): H 8.020 8.020 8.374 -0.354 RESID 132 (A): N 124.110 124.110 121.375 2.735 RESID 132 (A): C 177.680 177.680 175.847 1.833 RESID 132 (A): CA 53.070 53.070 52.162 0.908 RESID 132 (A): CB 19.250 19.250 20.411 -1.161 RESID 132 (A): H 8.010 8.010 7.551 0.459 RESID 133 (Q): N 118.830 118.830 119.804 -0.974 RESID 133 (Q): C 176.380 176.380 175.190 1.190 RESID 133 (Q): CA 56.400 56.400 56.356 0.044 RESID 133 (Q): CB 29.670 29.670 28.301 1.369 RESID 133 (Q): H 8.070 8.070 8.630 -0.560 RESID 134 (G): N 109.400 109.400 108.735 0.665 RESID 134 (G): C 174.060 174.060 172.891 1.169 RESID 134 (G): CA 45.690 45.690 44.961 0.729 RESID 134 (G): H 8.150 8.150 8.278 -0.128 RESID 135 (F): N 120.480 120.480 120.854 -0.374 RESID 135 (F): C 176.000 176.000 176.542 -0.542 RESID 135 (F): CA 58.370 58.370 58.852 -0.482 RESID 135 (F): CB 39.710 39.710 40.211 -0.501 RESID 135 (F): H 8.060 8.060 8.290 -0.230 RESID 136 (S): N 116.740 116.740 114.741 1.999 RESID 136 (S): C 174.620 174.620 173.806 0.814 RESID 136 (S): CA 58.870 58.870 59.310 -0.440 RESID 136 (S): CB 64.200 64.200 63.618 0.582 RESID 136 (S): H 8.160 8.160 8.475 -0.315 RESID 137 (S): N 117.650 117.650 115.599 2.051 RESID 137 (S): C 174.410 174.410 173.213 1.197 RESID 137 (S): CA 58.880 58.880 59.227 -0.347 RESID 137 (S): CB 64.140 64.140 62.975 1.165 RESID 137 (S): H 8.140 8.140 8.336 -0.196 RESID 138 (M): N 121.980 121.980 122.947 -0.967 RESID 138 (M): C 175.680 175.680 175.392 0.288 RESID 138 (M): CA 56.180 56.180 55.404 0.777 RESID 138 (M): CB 33.240 33.240 33.285 -0.045 RESID 138 (M): H 8.110 8.110 8.514 -0.404 RESID 139 (K): N 122.110 122.110 122.316 -0.206 RESID 139 (K): C 176.220 176.220 175.143 1.077 RESID 139 (K): CA 56.370 56.370 56.382 -0.012 RESID 139 (K): CB 33.220 33.220 34.248 -1.028 RESID 139 (K): H 8.140 8.140 8.242 -0.102 RESID 140 (L): N 123.860 123.860 122.304 1.556 RESID 140 (L): C 177.100 177.100 175.235 1.865 RESID 140 (L): CA 55.710 55.710 55.306 0.404 RESID 140 (L): CB 42.460 42.460 41.932 0.528 RESID 140 (L): H 8.140 8.140 8.350 -0.210 RESID 141 (Q): N 120.350 120.350 121.498 -1.148 RESID 141 (Q): C 175.170 175.170 175.015 0.155 RESID 141 (Q): CA 56.200 56.200 55.327 0.873 RESID 141 (Q): CB 29.950 29.950 30.398 -0.448 RESID 141 (Q): H 8.210 8.210 8.024 0.186 RESID 142 (D): N 120.950 120.950 121.018 -0.068 RESID 142 (D): C 175.840 175.840 174.742 1.098 RESID 142 (D): CA 54.700 54.700 54.157 0.543 RESID 142 (D): CB 41.760 41.760 41.815 -0.055 RESID 142 (D): H 8.120 8.120 8.468 -0.348 RESID 143 (S): N 114.880 114.880 113.665 1.215 RESID 143 (S): C 173.290 173.290 172.351 0.939 RESID 143 (S): CA 58.450 58.450 58.097 0.353 RESID 143 (S): CB 64.760 64.760 64.816 -0.056 RESID 143 (S): H 7.960 7.960 7.777 0.183 RESID 144 (W): N 123.110 123.110 120.958 2.152 RESID 144 (W): C 175.880 175.880 175.813 0.067 RESID 144 (W): CA 56.420 56.420 57.351 -0.931 RESID 144 (W): CB 31.160 31.160 31.794 -0.634 RESID 144 (W): H 8.080 8.080 8.553 -0.473 RESID 145 (G): N 110.410 110.410 111.823 -1.413 RESID 145 (G): C 172.870 172.870 173.053 -0.183 RESID 145 (G): CA 45.130 45.130 44.640 0.490 RESID 145 (G): H 8.660 8.660 8.727 -0.067 RESID 148 (G): C 171.800 171.800 171.900 -0.100 RESID 148 (G): CA 44.140 44.140 43.736 0.404 RESID 149 (E): N 123.070 123.070 121.808 1.262 RESID 149 (E): C 174.210 174.210 174.221 -0.011 RESID 149 (E): CA 55.120 55.120 55.594 -0.475 RESID 149 (E): CB 37.410 37.410 34.671 2.739 RESID 149 (E): H 8.550 8.550 7.869 0.681 RESID 150 (L): N 126.130 126.130 122.323 3.807 RESID 150 (L): C 174.410 174.410 175.862 -1.452 RESID 150 (L): CA 54.260 54.260 54.150 0.110 RESID 150 (L): CB 47.510 47.510 44.532 2.978 RESID 150 (L): H 8.550 8.550 8.395 0.155 RESID 151 (G): N 109.500 109.500 111.360 -1.860 RESID 151 (G): C 170.610 170.610 172.467 -1.857 RESID 151 (G): CA 45.980 45.980 43.827 2.154 RESID 151 (G): H 8.090 8.090 9.028 -0.938 RESID 152 (F): N 110.960 110.960 127.149 -16.189 RESID 152 (F): C 171.510 171.510 173.963 -2.453 RESID 152 (F): CA 58.170 58.170 57.971 0.199 RESID 152 (F): CB 41.690 41.690 42.249 -0.559 RESID 152 (F): H 8.380 8.380 9.418 -1.038 RESID 153 (D): N 118.880 118.880 127.256 -8.376 RESID 153 (D): C 176.520 176.520 174.501 2.019 RESID 153 (D): CA 52.940 52.940 52.051 0.889 RESID 153 (D): CB 44.540 44.540 44.418 0.122 RESID 153 (D): H 7.970 7.970 8.751 -0.781 RESID 154 (Y): N 123.630 123.630 123.911 -0.281 RESID 154 (Y): C 175.610 175.610 174.349 1.261 RESID 154 (Y): CA 57.310 57.310 57.013 0.297 RESID 154 (Y): CB 42.040 42.040 42.017 0.023 RESID 154 (Y): H 9.730 9.730 8.624 1.106 RESID 155 (M): N 126.190 126.190 126.734 -0.544 RESID 155 (M): C 174.970 174.970 174.754 0.216 RESID 155 (M): CA 54.720 54.720 55.862 -1.143 RESID 155 (M): CB 28.300 28.300 33.149 -4.849 RESID 155 (M): H 8.600 8.600 8.329 0.272 RESID 156 (L): N 125.290 125.290 126.461 -1.171 RESID 156 (L): C 177.680 177.680 177.292 0.388 RESID 156 (L): CA 56.040 56.040 54.280 1.760 RESID 156 (L): CB 43.040 43.040 42.864 0.176 RESID 156 (L): H 9.190 9.190 8.751 0.439 RESID 157 (N): N 114.690 114.690 117.085 -2.395 RESID 157 (N): C 173.640 173.640 177.650 -4.010 RESID 157 (N): CA 52.650 52.650 56.564 -3.914 RESID 157 (N): CB 37.270 37.270 36.874 0.396 RESID 157 (N): H 8.060 8.060 8.566 -0.506 RESID 158 (E): N 114.530 114.530 120.586 -6.056 RESID 158 (E): C 176.090 176.090 177.145 -1.055 RESID 158 (E): CA 60.010 60.010 57.667 2.343 RESID 158 (E): CB 29.730 29.730 30.308 -0.578 RESID 158 (E): H 8.560 8.560 8.384 0.176 RESID 159 (H): N 110.480 110.480 118.886 -8.406 RESID 159 (H): C 173.130 173.130 174.886 -1.756 RESID 159 (H): CA 56.770 56.770 54.817 1.953 RESID 159 (H): CB 32.630 32.630 29.826 2.804 RESID 159 (H): H 8.190 8.190 7.480 0.710 RESID 160 (A): N 122.890 122.890 120.950 1.940 RESID 160 (A): C 176.200 176.200 175.151 1.049 RESID 160 (A): CA 51.730 51.730 53.192 -1.462 RESID 160 (A): CB 21.560 21.560 17.886 3.674 RESID 160 (A): H 8.400 8.400 7.597 0.803 RESID 161 (L): N 116.540 116.540 117.505 -0.965 RESID 161 (L): C 174.930 174.930 175.992 -1.062 RESID 161 (L): CA 54.280 54.280 53.644 0.636 RESID 161 (L): CB 45.640 45.640 44.858 0.782 RESID 161 (L): H 8.590 8.590 7.714 0.876 RESID 162 (F): N 121.780 121.780 122.769 -0.989 RESID 162 (F): C 171.960 171.960 174.333 -2.373 RESID 162 (F): CA 56.420 56.420 57.030 -0.610 RESID 162 (F): CB 43.340 43.340 41.392 1.948 RESID 162 (F): H 9.180 9.180 9.205 -0.025 RESID 163 (N): N 127.850 127.850 126.151 1.699 RESID 163 (N): C 171.320 171.320 173.958 -2.638 RESID 163 (N): CA 52.340 52.340 52.122 0.218 RESID 163 (N): CB 46.410 46.410 40.847 5.563 RESID 163 (N): H 7.700 7.700 8.375 -0.675 RESID 164 (M): N 119.950 119.950 124.686 -4.736 RESID 164 (M): C 172.830 172.830 174.132 -1.302 RESID 164 (M): CA 55.180 55.180 54.488 0.692 RESID 164 (M): CB 37.770 37.770 37.098 0.672 RESID 164 (M): H 7.070 7.070 9.257 -2.187 RESID 165 (A): N 120.600 120.600 127.273 -6.673 RESID 165 (A): C 174.240 174.240 175.230 -0.990 RESID 165 (A): CA 51.630 51.630 50.603 1.027 RESID 165 (A): CB 22.330 22.330 22.028 0.302 RESID 165 (A): H 8.290 8.290 9.361 -1.071 RESID 166 (V): N 117.900 117.900 116.977 0.923 RESID 166 (V): C 172.950 172.950 174.271 -1.321 RESID 166 (V): CA 59.710 59.710 60.845 -1.135 RESID 166 (V): CB 35.290 35.290 35.694 -0.404 RESID 166 (V): H 8.720 8.720 7.982 0.738 RESID 171 (I): C 175.750 175.750 175.150 0.600 RESID 171 (I): CA 61.720 61.720 60.655 1.065 RESID 171 (I): CB 39.300 39.300 38.585 0.715 RESID 172 (D): N 124.070 124.070 120.358 3.712 RESID 172 (D): C 176.590 176.590 175.677 0.913 RESID 172 (D): CA 54.460 54.460 53.504 0.956 RESID 172 (D): CB 41.410 41.410 42.051 -0.641 RESID 172 (D): H 8.460 8.460 8.388 0.072 RESID 173 (T): N 115.570 115.570 118.109 -2.539 RESID 173 (T): C 175.030 175.030 174.421 0.609 RESID 173 (T): CA 62.680 62.680 62.310 0.370 RESID 173 (T): CB 69.840 69.840 69.436 0.404 RESID 173 (T): H 8.080 8.080 8.427 -0.347 RESID 174 (K): N 122.680 122.680 126.618 -3.938 RESID 174 (K): C 176.340 176.340 175.435 0.905 RESID 174 (K): CA 56.820 56.820 57.092 -0.272 RESID 174 (K): CB 32.790 32.790 33.564 -0.774 RESID 174 (K): H 8.180 8.180 8.742 -0.562 RESID 175 (A): N 124.050 124.050 128.852 -4.802 RESID 175 (A): C 177.550 177.550 176.666 0.884 RESID 175 (A): CA 52.840 52.840 52.366 0.474 RESID 175 (A): CB 19.580 19.580 18.332 1.248 RESID 175 (A): H 8.050 8.050 8.743 -0.693 RESID 176 (S): N 114.920 114.920 117.694 -2.774 RESID 176 (S): C 174.240 174.240 174.422 -0.182 RESID 176 (S): CA 58.390 58.390 58.566 -0.176 RESID 176 (S): CB 64.370 64.370 64.455 -0.085 RESID 176 (S): H 8.070 8.070 8.429 -0.359 RESID 177 (I): N 121.650 121.650 123.730 -2.080 RESID 177 (I): C 174.990 174.990 174.611 0.379 RESID 177 (I): CA 61.570 61.570 60.715 0.855 RESID 177 (I): CB 39.100 39.100 39.408 -0.308 RESID 177 (I): H 7.960 7.960 8.007 -0.047 RESID 178 (N): N 127.040 127.040 125.468 1.572 RESID 178 (N): C 179.160 179.160 174.988 4.172 RESID 178 (N): CA 55.100 55.100 53.527 1.573 RESID 178 (N): CB 41.300 41.300 39.068 2.232 RESID 178 (N): H 7.850 7.850 8.484 -0.634 RESID 180 (P): C 177.520 177.520 176.940 0.580 RESID 180 (P): CA 63.980 63.980 64.521 -0.541 RESID 180 (P): CB 32.190 32.190 32.332 -0.142 RESID 181 (S): N 115.600 115.600 110.523 5.077 RESID 181 (S): C 174.710 174.710 173.172 1.538 RESID 181 (S): CA 58.900 58.900 58.249 0.651 RESID 181 (S): CB 64.070 64.070 63.448 0.622 RESID 181 (S): H 8.260 8.260 8.340 -0.080 RESID 182 (A): N 125.880 125.880 124.206 1.674 RESID 182 (A): C 177.560 177.560 175.863 1.697 RESID 182 (A): CA 53.090 53.090 51.596 1.494 RESID 182 (A): CB 19.310 19.310 19.967 -0.657 RESID 182 (A): H 8.130 8.130 7.802 0.328 RESID 183 (L): N 119.980 119.980 121.933 -1.953 RESID 183 (L): C 177.850 177.850 177.545 0.305 RESID 183 (L): CA 55.650 55.650 54.599 1.052 RESID 183 (L): CB 42.530 42.530 43.046 -0.516 RESID 183 (L): H 7.940 7.940 8.250 -0.310 RESID 184 (G): N 109.250 109.250 112.643 -3.393 RESID 184 (G): C 174.250 174.250 174.293 -0.043 RESID 184 (G): CA 45.830 45.830 44.142 1.688 RESID 184 (G): H 8.150 8.150 8.247 -0.097 RESID 185 (V): N 118.830 118.830 118.030 0.800 RESID 185 (V): C 175.890 175.890 175.379 0.511 RESID 185 (V): CA 62.740 62.740 62.312 0.428 RESID 185 (V): CB 32.770 32.770 32.667 0.103 RESID 185 (V): H 7.760 7.760 8.051 -0.291 RESID 186 (N): N 121.850 121.850 117.566 4.284 RESID 186 (N): C 174.970 174.970 174.111 0.859 RESID 186 (N): CA 53.590 53.590 52.551 1.039 RESID 186 (N): CB 39.160 39.160 41.292 -2.132 RESID 186 (N): H 8.380 8.380 8.790 -0.410 RESID 187 (K): N 122.120 122.120 119.461 2.659 RESID 187 (K): C 176.490 176.490 176.852 -0.362 RESID 187 (K): CA 56.750 56.750 57.340 -0.590 RESID 187 (K): CB 33.250 33.250 33.324 -0.074 RESID 187 (K): H 8.140 8.140 8.500 -0.360 RESID 188 (T): N 115.250 115.250 113.211 2.039 RESID 188 (T): C 174.250 174.250 175.379 -1.129 RESID 188 (T): CA 62.360 62.360 63.304 -0.944 RESID 188 (T): CB 70.280 70.280 69.335 0.945 RESID 188 (T): H 8.100 8.100 8.224 -0.124 RESID 189 (K): N 123.780 123.780 121.910 1.870 RESID 189 (K): C 176.090 176.090 175.476 0.614 RESID 189 (K): CA 56.590 56.590 56.135 0.455 RESID 189 (K): CB 33.350 33.350 33.237 0.113 RESID 189 (K): H 8.110 8.110 7.701 0.409 RESID 190 (V): N 120.920 120.920 118.724 2.196 RESID 190 (V): C 175.590 175.590 175.503 0.087 RESID 190 (V): CA 62.400 62.400 62.761 -0.361 RESID 190 (V): CB 32.990 32.990 30.745 2.245 RESID 190 (V): H 8.040 8.040 8.439 -0.399 RESID 191 (D): N 123.790 123.790 126.467 -2.677 RESID 191 (D): C 175.750 175.750 176.006 -0.256 RESID 191 (D): CA 54.650 54.650 53.429 1.221 RESID 191 (D): CB 41.450 41.450 40.398 1.052 RESID 191 (D): H 8.240 8.240 8.632 -0.392 RESID 192 (V): N 118.850 118.850 119.826 -0.976 RESID 192 (V): C 175.380 175.380 175.283 0.097 RESID 192 (V): CA 62.110 62.110 62.461 -0.351 RESID 192 (V): CB 33.290 33.290 31.439 1.851 RESID 192 (V): H 7.860 7.860 7.641 0.219 RESID 193 (D): N 124.190 124.190 122.679 1.511 RESID 193 (D): C 175.630 175.630 175.840 -0.210 RESID 193 (D): CA 54.540 54.540 53.849 0.691 RESID 193 (D): CB 41.410 41.410 41.113 0.297 RESID 193 (D): H 8.310 8.310 8.373 -0.063 RESID 194 (V): N 119.580 119.580 116.364 3.216 RESID 194 (V): C 174.950 174.950 175.094 -0.144 RESID 194 (V): CA 61.770 61.770 62.085 -0.315 RESID 194 (V): CB 33.680 33.680 31.301 2.379 RESID 194 (V): H 7.890 7.890 7.519 0.371 RESID 195 (D): N 125.660 125.660 129.097 -3.437 RESID 195 (D): C 174.290 174.290 174.511 -0.221 RESID 195 (D): CA 51.940 51.940 51.980 -0.040 RESID 195 (D): CB 40.950 40.950 41.923 -0.973 RESID 195 (D): H 8.410 8.410 8.236 0.174 RESID 198 (V): C 173.940 173.940 174.939 -0.999 RESID 198 (V): CA 61.270 61.270 59.782 1.488 RESID 198 (V): CB 35.910 35.910 32.881 3.029 RESID 199 (Y): N 123.780 123.780 122.523 1.257 RESID 199 (Y): C 174.150 174.150 175.051 -0.901 RESID 199 (Y): CA 56.220 56.220 57.219 -0.999 RESID 199 (Y): CB 41.660 41.660 42.613 -0.953 RESID 199 (Y): H 8.540 8.540 8.084 0.456 RESID 200 (M): N 123.920 123.920 124.584 -0.664 RESID 200 (M): C 173.810 173.810 174.217 -0.407 RESID 200 (M): CA 54.710 54.710 55.250 -0.540 RESID 200 (M): CB 37.110 37.110 33.917 3.193 RESID 200 (M): H 9.130 9.130 8.545 0.585 RESID 201 (I): N 123.670 123.670 125.508 -1.838 RESID 201 (I): C 174.030 174.030 174.697 -0.667 RESID 201 (I): CA 59.820 59.820 59.504 0.316 RESID 201 (I): CB 41.720 41.720 41.984 -0.264 RESID 201 (I): H 8.030 8.030 8.400 -0.370 RESID 202 (G): N 112.910 112.910 111.391 1.519 RESID 202 (G): C 170.280 170.280 172.519 -2.239 RESID 202 (G): CA 46.800 46.800 44.321 2.479 RESID 202 (G): H 8.580 8.580 8.919 -0.339 RESID 203 (F): N 116.240 116.240 117.870 -1.630 RESID 203 (F): C 173.940 173.940 175.653 -1.713 RESID 203 (F): CA 55.890 55.890 55.827 0.063 RESID 203 (F): CB 45.060 45.060 43.971 1.089 RESID 203 (F): H 8.620 8.620 7.841 0.779 RESID 204 (G): N 105.610 105.610 106.104 -0.494 RESID 204 (G): C 171.190 171.190 171.847 -0.657 RESID 204 (G): CA 46.720 46.720 44.967 1.753 RESID 204 (G): H 8.960 8.960 8.363 0.597 RESID 205 (Y): N 121.160 121.160 120.904 0.256 RESID 205 (Y): C 173.030 173.030 174.056 -1.026 RESID 205 (Y): CA 57.190 57.190 57.276 -0.086 RESID 205 (Y): CB 44.400 44.400 43.448 0.952 RESID 205 (Y): H 9.380 9.380 9.332 0.048 RESID 206 (K): N 126.970 126.970 123.061 3.909 RESID 206 (K): C 174.210 174.210 175.168 -0.958 RESID 206 (K): CA 54.770 54.770 55.005 -0.235 RESID 206 (K): CB 34.440 34.440 34.921 -0.481 RESID 206 (K): H 8.380 8.380 8.557 -0.177 RESID 207 (F): N 126.330 126.330 126.141 0.189 RESID 207 (F): C 175.020 175.020 174.905 0.115 RESID 207 (F): CA 58.170 58.170 58.073 0.097 RESID 207 (F): CB 40.920 40.920 39.458 1.462 RESID 207 (F): H 9.290 9.290 8.150 1.140 RESID 208 (L): N 122.740 122.740 128.509 -5.769 RESID 208 (L): C 176.510 176.510 175.707 0.803 RESID 208 (L): CA 54.910 54.910 54.358 0.553 RESID 208 (L): CB 43.830 43.830 42.876 0.954 RESID 208 (L): H 8.310 8.310 8.287 0.023 N HA C CA CB H RESID 3 (K): 0.145 ----- -0.737 0.187 0.180 0.325 RESID 4 (A): -2.130 ----- -0.372 0.642 0.183 0.218 RESID 5 (G): 0.133 ----- -0.142 0.064 ----- 0.347 RESID 6 (D): 1.315 ----- -0.221 1.722 -0.822 -0.050 RESID 7 (F): 0.147 ----- 0.413 -0.348 0.412 -0.420 RESID 8 (I): 4.927 ----- 0.241 0.975 2.152 0.628 RESID 9 (I): 4.381 ----- -1.006 0.173 1.271 -0.006 RESID 10 (R): 4.421 ----- 0.341 -0.977 -3.636 0.306 RESID 11 (G): -1.271 ----- -0.657 0.993 ----- 0.427 RESID 12 (G): 1.460 ----- -0.344 2.350 ----- -0.090 RESID 13 (F): -3.987 ----- 0.547 -0.441 -2.103 -0.426 RESID 14 (A): -1.468 ----- -0.874 -0.858 -0.645 0.344 RESID 15 (T): 5.071 ----- ----- -0.367 1.916 0.904 RESID 18 (P): ----- ----- 0.519 -0.247 -0.192 ----- RESID 19 (D): 4.677 ----- 0.975 1.015 -2.024 0.442 RESID 20 (D): -0.351 ----- -0.008 -0.216 -0.908 -0.312 RESID 21 (S): 1.971 ----- 1.684 1.929 -0.907 0.524 RESID 22 (S): 0.432 ----- 0.992 0.844 1.570 -0.465 RESID 23 (S): -0.564 ----- 0.300 0.806 0.473 -0.255 RESID 24 (D): 3.416 ----- 1.833 -0.747 1.340 -0.477 RESID 25 (I): 8.138 ----- 0.359 1.694 -1.095 0.374 RESID 26 (K): -0.590 ----- 0.285 -1.432 0.253 -0.458 RESID 27 (L): 8.427 ----- 3.032 0.818 0.076 0.611 RESID 28 (D): 0.046 ----- -0.191 0.867 -0.955 0.050 RESID 29 (G): -5.630 ----- -0.156 0.240 ----- -0.531 RESID 30 (A): -1.244 ----- -0.037 0.116 -0.179 0.190 RESID 31 (K): -0.044 ----- 2.190 1.170 -0.526 0.125 RESID 32 (Q): 1.263 ----- 1.154 -0.068 -0.295 -0.360 RESID 33 (R): -0.730 ----- 0.559 0.283 -0.431 -0.382 RESID 34 (G): -0.893 ----- 0.358 0.834 ----- 0.378 RESID 35 (T): 1.550 ----- 0.298 0.183 0.398 0.363 RESID 36 (K): -0.280 ----- -0.134 -0.032 -0.335 -0.294 RESID 37 (A): 5.179 ----- -0.294 -0.290 -0.872 -0.287 RESID 38 (T): 1.580 ----- -1.417 -0.768 0.896 -0.045 RESID 39 (V): 1.283 ----- -0.217 0.258 0.253 0.148 RESID 40 (D): 3.972 ----- -0.015 -0.539 1.605 -0.549 RESID 41 (S): 0.257 ----- -0.068 -0.641 0.460 -0.127 RESID 42 (D): 2.505 ----- 1.137 -0.163 0.923 0.321 RESID 43 (T): 2.833 ----- 0.074 2.592 0.726 0.013 RESID 44 (Q): 4.580 ----- -0.426 0.458 1.571 1.069 RESID 45 (L): -1.093 ----- -1.013 -0.134 0.243 -0.029 RESID 46 (G): 1.602 ----- -1.794 0.094 ----- 0.637 RESID 47 (L): -1.371 ----- 0.213 0.119 2.653 -0.205 RESID 48 (T): -7.135 ----- -0.799 -2.174 0.236 -0.446 RESID 49 (F): -7.762 ----- -0.271 -1.620 1.352 -0.222 RESID 50 (T): 0.691 ----- 0.015 1.094 3.316 0.654 RESID 51 (Y): 2.638 ----- -0.397 -0.352 1.942 -0.315 RESID 52 (M): 4.281 ----- -0.398 -4.355 -4.710 -0.339 RESID 53 (F): -2.710 ----- 0.027 0.305 -1.839 -0.815 RESID 54 (A): -2.381 ----- -0.458 -2.391 4.163 0.104 RESID 55 (D): -2.493 ----- -0.825 3.990 -0.222 0.201 RESID 56 (K): -11.069 ----- 0.147 -1.671 -0.800 0.058 RESID 57 (W): -5.350 ----- -1.429 -1.893 2.752 -1.669 RESID 58 (G): -2.219 ----- 0.643 -0.636 ----- 0.964 RESID 59 (V): -3.331 ----- -1.308 0.520 1.532 1.091 RESID 60 (E): 5.828 ----- -0.545 -1.589 1.089 0.792 RESID 61 (L): 8.707 ----- -0.753 -0.669 1.853 0.509 RESID 62 (V): 2.898 ----- -0.734 0.511 0.895 0.683 RESID 63 (A): 0.293 ----- -0.683 -0.898 0.697 0.546 RESID 64 (A): -5.261 ----- -0.669 0.311 0.393 -0.095 RESID 65 (T): -2.115 ----- -1.571 -1.954 3.083 0.517 RESID 66 (P): ----- ----- 0.003 0.689 0.123 ----- RESID 67 (F): 1.639 ----- -0.921 0.096 0.211 0.206 RESID 68 (N): -1.039 ----- 0.624 -0.680 0.271 -0.361 RESID 69 (H): -1.556 ----- 0.207 -0.416 0.408 -0.116 RESID 70 (Q): -1.515 ----- 1.190 1.290 -1.079 -0.174 RESID 71 (V): 2.636 ----- 0.656 0.426 0.560 -0.353 RESID 72 (D): -2.183 ----- 0.074 1.403 -2.096 -0.129 RESID 73 (V): 0.323 ----- 1.221 0.446 0.332 -0.201 RESID 74 (K): 1.658 ----- 1.196 1.087 -0.179 0.481 RESID 75 (G): -2.766 ----- 0.218 0.304 ----- -0.341 RESID 76 (L): -0.199 ----- 0.529 0.858 -0.974 -0.091 RESID 77 (G): -0.388 ----- -0.427 0.938 ----- -0.267 RESID 78 (P): ----- ----- 1.032 0.964 -0.062 ----- RESID 79 (G): -2.107 ----- 1.564 0.974 ----- -0.008 RESID 80 (L): 2.306 ----- 2.326 0.966 -3.146 -0.005 RESID 81 (D): -1.546 ----- 1.216 0.378 -0.748 -0.276 RESID 82 (G): -1.108 ----- -1.171 0.546 ----- -0.177 RESID 83 (K): -0.338 ----- 0.431 0.732 -0.213 -0.058 RESID 84 (L): -0.899 ----- 0.636 1.527 -0.239 -0.331 RESID 85 (A): -4.634 ----- -0.173 1.257 0.293 -0.429 RESID 86 (D): -4.028 ----- -0.120 0.552 -0.675 -0.501 RESID 87 (I): 1.456 ----- 0.149 0.341 -1.252 -0.401 RESID 88 (K): 0.149 ----- -0.572 0.552 -0.238 -0.265 RESID 89 (Q): -2.420 ----- -0.343 -0.233 1.720 -0.656 RESID 90 (L): -1.560 ----- -1.410 -0.617 0.258 0.282 RESID 92 (P): ----- ----- -2.661 0.530 -0.788 ----- RESID 93 (T): 4.199 ----- -2.397 0.105 2.957 0.053 RESID 94 (L): 0.272 ----- 0.269 -0.592 1.693 0.092 RESID 95 (L): 2.046 ----- 1.020 1.904 0.094 0.779 RESID 96 (L): 8.683 ----- -0.604 0.305 -0.209 -0.333 RESID 97 (Q): 1.029 ----- -0.366 0.416 3.026 0.187 RESID 98 (Y): 2.443 ----- -1.529 -1.041 0.397 0.357 RESID 99 (Y): 7.276 ----- 1.565 0.332 0.985 0.394 RESID 100 (P): ----- ----- 1.524 0.384 0.182 ----- RESID 101 (M): -4.040 ----- 2.510 -0.770 -2.242 1.699 RESID 102 (G): 9.290 ----- 1.089 1.750 ----- 1.171 RESID 103 (G): -1.148 ----- -0.385 1.234 ----- 1.333 RESID 104 (T): -5.037 ----- -0.278 0.929 1.938 -0.563 RESID 105 (N): ----- ----- 0.450 -0.428 -0.496 ----- RESID 106 (S): -1.742 ----- 1.812 1.748 0.019 -0.066 RESID 107 (A): 6.252 ----- -0.323 2.062 -0.302 0.316 RESID 108 (F): -2.073 ----- -1.359 -2.483 2.026 -0.246 RESID 109 (Q): 3.805 ----- -1.605 -0.455 -0.325 0.717 RESID 110 (P): ----- ----- -0.930 -1.050 1.206 ----- RESID 111 (Y): -7.141 ----- -1.576 -0.911 -3.583 -0.659 RESID 112 (G): -6.888 ----- -1.343 -0.818 ----- -0.408 RESID 113 (G): -2.070 ----- -0.647 1.907 ----- 0.890 RESID 114 (L): -5.057 ----- 0.056 0.017 0.958 0.108 RESID 115 (G): -0.379 ----- -0.764 3.060 ----- 0.530 RESID 116 (V): -7.321 ----- -0.355 -1.792 2.716 0.977 RESID 117 (N): -4.872 ----- ----- -0.560 0.888 0.368 RESID 119 (T): ----- ----- 1.473 1.265 0.752 ----- RESID 120 (T): -3.462 ----- -0.295 0.019 0.646 -0.574 RESID 121 (F): -2.544 ----- -1.287 0.765 0.100 -0.636 RESID 122 (F): ----- ----- 0.073 -0.909 0.732 ----- RESID 123 (D): 2.203 ----- -0.381 0.520 1.660 -0.333 RESID 124 (E): 2.500 ----- -0.883 -1.603 0.573 -0.314 RESID 125 (D): 1.905 ----- -0.669 -1.189 0.650 -0.169 RESID 126 (L): 3.462 ----- -0.450 -0.369 0.439 0.144 RESID 127 (A): 3.978 ----- 1.115 0.774 -0.809 0.369 RESID 128 (S): -0.804 ----- 1.981 0.506 1.332 -0.135 RESID 129 (N): -0.181 ----- 0.337 0.738 -0.196 -0.423 RESID 130 (R): -1.319 ----- 1.204 -0.145 1.809 -1.019 RESID 131 (K): 7.758 ----- 1.629 -0.493 1.571 -0.354 RESID 132 (A): 2.735 ----- 1.833 0.908 -1.161 0.459 RESID 133 (Q): -0.974 ----- 1.190 0.044 1.369 -0.560 RESID 134 (G): 0.665 ----- 1.169 0.729 ----- -0.128 RESID 135 (F): -0.374 ----- -0.542 -0.482 -0.501 -0.230 RESID 136 (S): 1.999 ----- 0.814 -0.440 0.582 -0.315 RESID 137 (S): 2.051 ----- 1.197 -0.347 1.165 -0.196 RESID 138 (M): -0.967 ----- 0.288 0.777 -0.045 -0.404 RESID 139 (K): -0.206 ----- 1.077 -0.012 -1.028 -0.102 RESID 140 (L): 1.556 ----- 1.865 0.404 0.528 -0.210 RESID 141 (Q): -1.148 ----- 0.155 0.873 -0.448 0.186 RESID 142 (D): -0.068 ----- 1.098 0.543 -0.055 -0.348 RESID 143 (S): 1.215 ----- 0.939 0.353 -0.056 0.183 RESID 144 (W): 2.152 ----- 0.067 -0.931 -0.634 -0.473 RESID 145 (G): -1.413 ----- -0.183 0.490 ----- -0.067 RESID 148 (G): ----- ----- -0.100 0.404 ----- ----- RESID 149 (E): 1.262 ----- -0.011 -0.475 2.739 0.681 RESID 150 (L): 3.807 ----- -1.452 0.110 2.978 0.155 RESID 151 (G): -1.860 ----- -1.857 2.154 ----- -0.938 RESID 152 (F): -16.189 ----- -2.453 0.199 -0.559 -1.038 RESID 153 (D): -8.376 ----- 2.019 0.889 0.122 -0.781 RESID 154 (Y): -0.281 ----- 1.261 0.297 0.023 1.106 RESID 155 (M): -0.544 ----- 0.216 -1.143 -4.849 0.272 RESID 156 (L): -1.171 ----- 0.388 1.760 0.176 0.439 RESID 157 (N): -2.395 ----- -4.010 -3.914 0.396 -0.506 RESID 158 (E): -6.056 ----- -1.055 2.343 -0.578 0.176 RESID 159 (H): -8.406 ----- -1.756 1.953 2.804 0.710 RESID 160 (A): 1.940 ----- 1.049 -1.462 3.674 0.803 RESID 161 (L): -0.965 ----- -1.062 0.636 0.782 0.876 RESID 162 (F): -0.989 ----- -2.373 -0.610 1.948 -0.025 RESID 163 (N): 1.699 ----- -2.638 0.218 5.563 -0.675 RESID 164 (M): -4.736 ----- -1.302 0.692 0.672 -2.187 RESID 165 (A): -6.673 ----- -0.990 1.027 0.302 -1.071 RESID 166 (V): 0.923 ----- -1.321 -1.135 -0.404 0.738 RESID 171 (I): ----- ----- 0.600 1.065 0.715 ----- RESID 172 (D): 3.712 ----- 0.913 0.956 -0.641 0.072 RESID 173 (T): -2.539 ----- 0.609 0.370 0.404 -0.347 RESID 174 (K): -3.938 ----- 0.905 -0.272 -0.774 -0.562 RESID 175 (A): -4.802 ----- 0.884 0.474 1.248 -0.693 RESID 176 (S): -2.774 ----- -0.182 -0.176 -0.085 -0.359 RESID 177 (I): -2.080 ----- 0.379 0.855 -0.308 -0.047 RESID 178 (N): 1.572 ----- 4.172 1.573 2.232 -0.634 RESID 180 (P): ----- ----- 0.580 -0.541 -0.142 ----- RESID 181 (S): 5.077 ----- 1.538 0.651 0.622 -0.080 RESID 182 (A): 1.674 ----- 1.697 1.494 -0.657 0.328 RESID 183 (L): -1.953 ----- 0.305 1.052 -0.516 -0.310 RESID 184 (G): -3.393 ----- -0.043 1.688 ----- -0.097 RESID 185 (V): 0.800 ----- 0.511 0.428 0.103 -0.291 RESID 186 (N): 4.284 ----- 0.859 1.039 -2.132 -0.410 RESID 187 (K): 2.659 ----- -0.362 -0.590 -0.074 -0.360 RESID 188 (T): 2.039 ----- -1.129 -0.944 0.945 -0.124 RESID 189 (K): 1.870 ----- 0.614 0.455 0.113 0.409 RESID 190 (V): 2.196 ----- 0.087 -0.361 2.245 -0.399 RESID 191 (D): -2.677 ----- -0.256 1.221 1.052 -0.392 RESID 192 (V): -0.976 ----- 0.097 -0.351 1.851 0.219 RESID 193 (D): 1.511 ----- -0.210 0.691 0.297 -0.063 RESID 194 (V): 3.216 ----- -0.144 -0.315 2.379 0.371 RESID 195 (D): -3.437 ----- -0.221 -0.040 -0.973 0.174 RESID 198 (V): ----- ----- -0.999 1.488 3.029 ----- RESID 199 (Y): 1.257 ----- -0.901 -0.999 -0.953 0.456 RESID 200 (M): -0.664 ----- -0.407 -0.540 3.193 0.585 RESID 201 (I): -1.838 ----- -0.667 0.316 -0.264 -0.370 RESID 202 (G): 1.519 ----- -2.239 2.479 ----- -0.339 RESID 203 (F): -1.630 ----- -1.713 0.063 1.089 0.779 RESID 204 (G): -0.494 ----- -0.657 1.753 ----- 0.597 RESID 205 (Y): 0.256 ----- -1.026 -0.086 0.952 0.048 RESID 206 (K): 3.909 ----- -0.958 -0.235 -0.481 -0.177 RESID 207 (F): 0.189 ----- 0.115 0.097 1.462 1.140 RESID 208 (L): -5.769 ----- 0.803 0.553 0.954 0.023 DATA CS_STAT_INFO N RMS: 3.714 ppm Count: 180 Average Difference: 0.125 +/- 3.723 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 192 Average Difference: -0.001 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 193 Average Difference: -0.217 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 170 Average Difference: -0.385 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 180 Average Difference: -0.005 +/- 0.539 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 174.606 0.704 RESID 3 (K): N 122.080 122.080 124.537 -2.457 RESID 3 (K): C 173.490 173.490 174.968 -1.478 RESID 3 (K): CA 55.050 55.050 54.441 0.609 RESID 3 (K): CB 35.380 35.380 36.834 -1.454 RESID 3 (K): H 8.620 8.620 7.993 0.627 RESID 4 (A): N 120.860 120.860 125.069 -4.209 RESID 4 (A): C 178.190 178.190 178.134 0.056 RESID 4 (A): CA 53.480 53.480 52.556 0.924 RESID 4 (A): CB 18.140 18.140 18.504 -0.364 RESID 4 (A): H 8.580 8.580 8.413 0.167 RESID 5 (G): N 112.890 112.890 113.160 -0.270 RESID 5 (G): C 173.830 173.830 173.864 -0.034 RESID 5 (G): CA 44.880 44.880 44.785 0.095 RESID 5 (G): H 9.210 9.210 8.872 0.338 RESID 6 (D): N 121.590 121.590 121.205 0.385 RESID 6 (D): C 174.380 174.380 175.070 -0.690 RESID 6 (D): CA 55.790 55.790 54.840 0.950 RESID 6 (D): CB 41.760 41.760 42.179 -0.419 RESID 6 (D): H 7.620 7.620 7.638 -0.018 RESID 7 (F): N 120.860 120.860 119.896 0.964 RESID 7 (F): C 174.050 174.050 174.912 -0.862 RESID 7 (F): CA 56.110 56.110 57.344 -1.234 RESID 7 (F): CB 42.550 42.550 41.378 1.172 RESID 7 (F): H 8.250 8.250 8.964 -0.714 RESID 8 (I): N 127.950 127.950 121.108 6.842 RESID 8 (I): C 174.000 174.000 174.715 -0.715 RESID 8 (I): CA 61.160 61.160 60.458 0.702 RESID 8 (I): CB 42.660 42.660 42.106 0.554 RESID 8 (I): H 9.230 9.230 8.122 1.108 RESID 9 (I): N 125.380 125.380 123.150 2.230 RESID 9 (I): C 173.630 173.630 174.444 -0.814 RESID 9 (I): CA 59.600 59.600 59.736 -0.136 RESID 9 (I): CB 41.180 41.180 41.734 -0.554 RESID 9 (I): H 8.580 8.580 8.611 -0.031 RESID 10 (R): N 124.950 124.950 124.200 0.750 RESID 10 (R): C 175.030 175.030 173.508 1.522 RESID 10 (R): CA 53.920 53.920 55.368 -1.448 RESID 10 (R): CB 31.880 31.880 34.616 -2.736 RESID 10 (R): H 9.230 9.230 8.092 1.138 RESID 11 (G): N 105.650 105.650 109.747 -4.097 RESID 11 (G): C 172.090 172.090 171.705 0.385 RESID 11 (G): CA 44.460 44.460 44.805 -0.345 RESID 11 (G): H 8.780 8.780 8.869 -0.089 RESID 12 (G): N 107.800 107.800 107.468 0.332 RESID 12 (G): C 171.460 171.460 171.331 0.129 RESID 12 (G): CA 46.630 46.630 44.876 1.754 RESID 12 (G): H 8.510 8.510 8.358 0.152 RESID 13 (F): N 119.900 119.900 117.993 1.907 RESID 13 (F): C 174.190 174.190 173.894 0.296 RESID 13 (F): CA 56.340 56.340 56.448 -0.108 RESID 13 (F): CB 41.090 41.090 43.640 -2.550 RESID 13 (F): H 8.610 8.610 8.020 0.590 RESID 14 (A): N 128.030 128.030 123.317 4.713 RESID 14 (A): C 176.560 176.560 176.590 -0.030 RESID 14 (A): CA 49.940 49.940 50.626 -0.686 RESID 14 (A): CB 20.360 20.360 22.068 -1.708 RESID 14 (A): H 9.220 9.220 8.962 0.258 RESID 15 (T): N 118.620 118.620 117.268 1.352 RESID 15 (T): CA 61.440 61.440 61.311 0.129 RESID 15 (T): CB 71.370 71.370 68.918 2.452 RESID 15 (T): H 9.220 9.220 7.708 1.512 RESID 18 (P): C 176.690 176.690 176.749 -0.059 RESID 18 (P): CA 63.610 63.610 63.012 0.598 RESID 18 (P): CB 32.440 32.440 31.474 0.966 RESID 19 (D): N 120.320 120.320 123.948 -3.628 RESID 19 (D): C 175.950 175.950 175.886 0.064 RESID 19 (D): CA 54.710 54.710 55.091 -0.381 RESID 19 (D): CB 41.450 41.450 40.932 0.518 RESID 19 (D): H 8.330 8.330 8.439 -0.109 RESID 20 (D): N 121.990 121.990 122.208 -0.218 RESID 20 (D): C 176.760 176.760 176.177 0.583 RESID 20 (D): CA 54.470 54.470 55.596 -1.127 RESID 20 (D): CB 41.310 41.310 41.358 -0.048 RESID 20 (D): H 8.240 8.240 8.550 -0.310 RESID 21 (S): N 117.050 117.050 114.713 2.337 RESID 21 (S): C 175.170 175.170 174.063 1.107 RESID 21 (S): CA 59.490 59.490 57.534 1.956 RESID 21 (S): CB 64.080 64.080 64.363 -0.283 RESID 21 (S): H 8.360 8.360 8.057 0.303 RESID 22 (S): N 117.820 117.820 120.039 -2.219 RESID 22 (S): C 174.940 174.940 174.888 0.052 RESID 22 (S): CA 59.160 59.160 58.435 0.724 RESID 22 (S): CB 64.110 64.110 63.661 0.449 RESID 22 (S): H 8.310 8.310 8.679 -0.369 RESID 23 (S): N 117.660 117.660 117.207 0.453 RESID 23 (S): C 174.340 174.340 174.150 0.190 RESID 23 (S): CA 59.050 59.050 58.499 0.551 RESID 23 (S): CB 64.210 64.210 64.060 0.150 RESID 23 (S): H 8.120 8.120 7.743 0.377 RESID 24 (D): N 122.590 122.590 122.130 0.460 RESID 24 (D): C 176.250 176.250 175.814 0.436 RESID 24 (D): CA 54.910 54.910 53.615 1.295 RESID 24 (D): CB 41.270 41.270 41.833 -0.563 RESID 24 (D): H 8.230 8.230 8.278 -0.048 RESID 25 (I): N 120.650 120.650 114.858 5.792 RESID 25 (I): C 176.190 176.190 175.371 0.819 RESID 25 (I): CA 61.880 61.880 61.320 0.560 RESID 25 (I): CB 38.730 38.730 39.834 -1.104 RESID 25 (I): H 7.860 7.860 8.218 -0.358 RESID 26 (K): N 124.420 124.420 125.732 -1.312 RESID 26 (K): C 176.640 176.640 174.941 1.699 RESID 26 (K): CA 56.520 56.520 56.197 0.324 RESID 26 (K): CB 32.890 32.890 33.097 -0.207 RESID 26 (K): H 8.140 8.140 8.681 -0.541 RESID 27 (L): N 123.120 123.120 121.993 1.127 RESID 27 (L): C 177.110 177.110 176.453 0.657 RESID 27 (L): CA 55.590 55.590 55.295 0.295 RESID 27 (L): CB 42.500 42.500 41.554 0.946 RESID 27 (L): H 8.080 8.080 7.941 0.139 RESID 28 (D): N 120.850 120.850 121.538 -0.688 RESID 28 (D): C 176.960 176.960 177.481 -0.521 RESID 28 (D): CA 54.800 54.800 54.573 0.227 RESID 28 (D): CB 41.380 41.380 41.682 -0.302 RESID 28 (D): H 8.180 8.180 8.633 -0.453 RESID 29 (G): N 109.800 109.800 108.141 1.659 RESID 29 (G): C 174.370 174.370 173.024 1.346 RESID 29 (G): CA 46.150 46.150 44.579 1.571 RESID 29 (G): H 8.230 8.230 7.601 0.629 RESID 30 (A): N 123.880 123.880 122.861 1.019 RESID 30 (A): C 178.040 178.040 176.982 1.058 RESID 30 (A): CA 53.140 53.140 51.834 1.306 RESID 30 (A): CB 19.350 19.350 19.301 0.049 RESID 30 (A): H 8.040 8.040 8.064 -0.024 RESID 31 (K): N 119.800 119.800 121.261 -1.461 RESID 31 (K): C 176.770 176.770 176.059 0.711 RESID 31 (K): CA 56.870 56.870 55.826 1.044 RESID 31 (K): CB 32.980 32.980 32.023 0.957 RESID 31 (K): H 8.060 8.060 7.777 0.283 RESID 32 (Q): N 120.930 120.930 123.649 -2.719 RESID 32 (Q): C 176.000 176.000 174.758 1.242 RESID 32 (Q): CA 56.280 56.280 56.734 -0.454 RESID 32 (Q): CB 29.580 29.580 28.818 0.762 RESID 32 (Q): H 8.170 8.170 8.662 -0.492 RESID 33 (R): N 122.370 122.370 123.522 -1.152 RESID 33 (R): C 176.820 176.820 175.715 1.105 RESID 33 (R): CA 56.680 56.680 56.256 0.424 RESID 33 (R): CB 31.040 31.040 31.596 -0.556 RESID 33 (R): H 8.270 8.270 8.409 -0.139 RESID 34 (G): N 110.210 110.210 108.730 1.480 RESID 34 (G): C 174.280 174.280 174.767 -0.487 RESID 34 (G): CA 45.770 45.770 45.484 0.286 RESID 34 (G): H 8.360 8.360 8.243 0.117 RESID 35 (T): N 114.100 114.100 118.110 -4.010 RESID 35 (T): C 174.550 174.550 175.082 -0.532 RESID 35 (T): CA 62.140 62.140 62.047 0.093 RESID 35 (T): CB 70.330 70.330 70.350 -0.020 RESID 35 (T): H 7.970 7.970 7.881 0.089 RESID 36 (K): N 123.850 123.850 124.309 -0.459 RESID 36 (K): C 176.040 176.040 175.296 0.744 RESID 36 (K): CA 56.600 56.600 56.329 0.271 RESID 36 (K): CB 33.280 33.280 33.042 0.238 RESID 36 (K): H 8.230 8.230 8.370 -0.140 RESID 37 (A): N 125.650 125.650 127.240 -1.590 RESID 37 (A): C 177.570 177.570 176.487 1.083 RESID 37 (A): CA 52.860 52.860 51.775 1.085 RESID 37 (A): CB 19.610 19.610 19.218 0.392 RESID 37 (A): H 8.290 8.290 8.142 0.148 RESID 38 (T): N 113.350 113.350 114.315 -0.965 RESID 38 (T): C 174.540 174.540 174.087 0.453 RESID 38 (T): CA 62.010 62.010 61.867 0.143 RESID 38 (T): CB 70.350 70.350 69.887 0.463 RESID 38 (T): H 7.970 7.970 7.963 0.007 RESID 39 (V): N 120.790 120.790 122.586 -1.796 RESID 39 (V): C 175.620 175.620 174.226 1.394 RESID 39 (V): CA 62.470 62.470 61.843 0.627 RESID 39 (V): CB 32.940 32.940 31.937 1.003 RESID 39 (V): H 8.020 8.020 8.247 -0.227 RESID 40 (D): N 123.690 123.690 125.684 -1.994 RESID 40 (D): C 176.190 176.190 175.915 0.275 RESID 40 (D): CA 54.780 54.780 53.947 0.833 RESID 40 (D): CB 41.590 41.590 41.351 0.239 RESID 40 (D): H 8.310 8.310 8.508 -0.198 RESID 41 (S): N 115.470 115.470 118.687 -3.217 RESID 41 (S): C 174.170 174.170 174.366 -0.196 RESID 41 (S): CA 59.000 59.000 58.481 0.519 RESID 41 (S): CB 64.420 64.420 63.932 0.488 RESID 41 (S): H 8.130 8.130 8.791 -0.661 RESID 42 (D): N 122.430 122.430 122.533 -0.103 RESID 42 (D): C 175.740 175.740 174.741 0.999 RESID 42 (D): CA 54.780 54.780 54.698 0.082 RESID 42 (D): CB 41.620 41.620 41.443 0.177 RESID 42 (D): H 8.410 8.410 8.363 0.047 RESID 43 (T): N 117.580 117.580 118.934 -1.354 RESID 43 (T): C 173.630 173.630 174.579 -0.949 RESID 43 (T): CA 63.120 63.120 61.741 1.379 RESID 43 (T): CB 70.650 70.650 69.484 1.167 RESID 43 (T): H 8.010 8.010 8.196 -0.186 RESID 44 (Q): N 125.420 125.420 125.345 0.075 RESID 44 (Q): C 174.080 174.080 175.066 -0.986 RESID 44 (Q): CA 55.110 55.110 55.281 -0.171 RESID 44 (Q): CB 31.570 31.570 29.637 1.933 RESID 44 (Q): H 9.260 9.260 8.665 0.595 RESID 45 (L): N 124.190 124.190 121.978 2.212 RESID 45 (L): C 175.970 175.970 176.984 -1.014 RESID 45 (L): CA 54.690 54.690 55.121 -0.431 RESID 45 (L): CB 42.270 42.270 43.219 -0.949 RESID 45 (L): H 8.550 8.550 8.379 0.171 RESID 46 (G): N 113.310 113.310 113.643 -0.333 RESID 46 (G): C 171.180 171.180 172.508 -1.328 RESID 46 (G): CA 44.400 44.400 44.019 0.382 RESID 46 (G): H 8.810 8.810 8.436 0.374 RESID 47 (L): N 123.890 123.890 126.706 -2.816 RESID 47 (L): C 175.400 175.400 175.619 -0.219 RESID 47 (L): CA 53.750 53.750 54.299 -0.549 RESID 47 (L): CB 46.800 46.800 45.416 1.384 RESID 47 (L): H 8.590 8.590 7.792 0.798 RESID 48 (T): N 111.210 111.210 115.991 -4.781 RESID 48 (T): C 172.520 172.520 172.991 -0.471 RESID 48 (T): CA 58.950 58.950 61.309 -2.359 RESID 48 (T): CB 72.360 72.360 71.895 0.465 RESID 48 (T): H 8.620 8.620 8.413 0.207 RESID 49 (F): N 118.810 118.810 124.379 -5.569 RESID 49 (F): C 174.700 174.700 174.860 -0.160 RESID 49 (F): CA 55.080 55.080 56.584 -1.504 RESID 49 (F): CB 42.360 42.360 42.592 -0.232 RESID 49 (F): H 8.410 8.410 8.751 -0.341 RESID 50 (T): N 121.230 121.230 123.233 -2.003 RESID 50 (T): C 173.250 173.250 172.809 0.441 RESID 50 (T): CA 62.740 62.740 61.926 0.814 RESID 50 (T): CB 73.740 73.740 69.978 3.762 RESID 50 (T): H 9.330 9.330 8.577 0.753 RESID 51 (Y): N 126.010 126.010 127.848 -1.838 RESID 51 (Y): C 174.850 174.850 174.304 0.546 RESID 51 (Y): CA 56.240 56.240 56.496 -0.256 RESID 51 (Y): CB 41.630 41.630 40.081 1.549 RESID 51 (Y): H 9.150 9.150 9.368 -0.218 RESID 52 (M): N 127.390 127.390 126.318 1.072 RESID 52 (M): C 174.490 174.490 174.752 -0.262 RESID 52 (M): CA 52.450 52.450 55.778 -3.328 RESID 52 (M): CB 28.590 28.590 32.474 -3.884 RESID 52 (M): H 7.950 7.950 8.068 -0.118 RESID 53 (F): N 123.830 123.830 126.563 -2.733 RESID 53 (F): C 173.720 173.720 173.841 -0.121 RESID 53 (F): CA 57.110 57.110 56.883 0.227 RESID 53 (F): CB 39.420 39.420 41.252 -1.832 RESID 53 (F): H 7.720 7.720 8.488 -0.767 RESID 54 (A): N 125.650 125.650 128.117 -2.467 RESID 54 (A): C 175.020 175.020 176.183 -1.163 RESID 54 (A): CA 50.740 50.740 53.044 -2.304 RESID 54 (A): CB 22.700 22.700 18.924 3.776 RESID 54 (A): H 8.360 8.360 8.451 -0.091 RESID 55 (D): N 118.790 118.790 120.044 -1.254 RESID 55 (D): C 174.780 174.780 175.934 -1.154 RESID 55 (D): CA 58.590 58.590 54.409 4.181 RESID 55 (D): CB 40.430 40.430 39.358 1.071 RESID 55 (D): H 8.590 8.590 8.650 -0.060 RESID 56 (K): N 106.200 106.200 116.913 -10.713 RESID 56 (K): C 174.940 174.940 174.397 0.543 RESID 56 (K): CA 55.260 55.260 56.555 -1.295 RESID 56 (K): CB 34.510 34.510 35.281 -0.771 RESID 56 (K): H 7.260 7.260 7.203 0.057 RESID 57 (W): N 115.680 115.680 121.124 -5.444 RESID 57 (W): C 173.940 173.940 175.671 -1.731 RESID 57 (W): CA 55.410 55.410 56.203 -0.793 RESID 57 (W): CB 34.470 34.470 31.346 3.124 RESID 57 (W): H 6.570 6.570 8.042 -1.472 RESID 58 (G): N 107.610 107.610 111.212 -3.602 RESID 58 (G): C 172.730 172.730 172.016 0.714 RESID 58 (G): CA 45.050 45.050 45.594 -0.544 RESID 58 (G): H 9.260 9.260 8.321 0.939 RESID 59 (V): N 118.130 118.130 123.946 -5.816 RESID 59 (V): C 173.000 173.000 173.469 -0.469 RESID 59 (V): CA 59.950 59.950 59.891 0.059 RESID 59 (V): CB 35.170 35.170 34.317 0.853 RESID 59 (V): H 9.030 9.030 7.876 1.154 RESID 60 (E): N 127.900 127.900 128.234 -0.334 RESID 60 (E): C 174.470 174.470 174.431 0.039 RESID 60 (E): CA 52.940 52.940 53.990 -1.050 RESID 60 (E): CB 35.100 35.100 34.167 0.933 RESID 60 (E): H 9.440 9.440 8.521 0.919 RESID 61 (L): N 127.410 127.410 125.601 1.809 RESID 61 (L): C 174.950 174.950 174.955 -0.005 RESID 61 (L): CA 53.390 53.390 53.873 -0.483 RESID 61 (L): CB 45.980 45.980 45.414 0.565 RESID 61 (L): H 8.740 8.740 8.968 -0.228 RESID 62 (V): N 125.750 125.750 123.420 2.330 RESID 62 (V): C 173.960 173.960 174.094 -0.134 RESID 62 (V): CA 61.350 61.350 60.590 0.760 RESID 62 (V): CB 34.740 34.740 35.209 -0.469 RESID 62 (V): H 8.790 8.790 8.976 -0.186 RESID 63 (A): N 127.230 127.230 126.280 0.950 RESID 63 (A): C 173.930 173.930 174.936 -1.006 RESID 63 (A): CA 51.140 51.140 51.487 -0.347 RESID 63 (A): CB 22.500 22.500 22.422 0.078 RESID 63 (A): H 8.740 8.740 8.228 0.512 RESID 64 (A): N 120.410 120.410 121.234 -0.824 RESID 64 (A): C 176.770 176.770 176.642 0.128 RESID 64 (A): CA 51.420 51.420 51.216 0.204 RESID 64 (A): CB 22.590 22.590 22.191 0.399 RESID 64 (A): H 8.290 8.290 8.292 -0.002 RESID 65 (T): N 116.130 116.130 115.296 0.834 RESID 65 (T): C 171.220 171.220 173.029 -1.809 RESID 65 (T): CA 58.860 58.860 59.280 -0.420 RESID 65 (T): CB 72.020 72.020 68.287 3.733 RESID 65 (T): H 8.760 8.760 8.392 0.368 RESID 66 (P): C 176.720 176.720 175.836 0.884 RESID 66 (P): CA 63.610 63.610 63.096 0.514 RESID 66 (P): CB 32.550 32.550 32.203 0.347 RESID 67 (F): N 120.360 120.360 123.939 -3.579 RESID 67 (F): C 175.480 175.480 174.564 0.916 RESID 67 (F): CA 58.840 58.840 57.577 1.263 RESID 67 (F): CB 40.170 40.170 40.043 0.127 RESID 67 (F): H 8.590 8.590 8.616 -0.026 RESID 68 (N): N 119.030 119.030 121.830 -2.800 RESID 68 (N): C 174.740 174.740 174.843 -0.103 RESID 68 (N): CA 53.430 53.430 52.425 1.005 RESID 68 (N): CB 39.420 39.420 39.345 0.075 RESID 68 (N): H 8.340 8.340 8.457 -0.117 RESID 69 (H): N 119.590 119.590 119.174 0.416 RESID 69 (H): C 174.370 174.370 174.630 -0.260 RESID 69 (H): CA 55.950 55.950 56.264 -0.314 RESID 69 (H): CB 29.960 29.960 30.815 -0.855 RESID 69 (H): H 8.350 8.350 8.281 0.069 RESID 70 (Q): N 121.980 121.980 119.652 2.328 RESID 70 (Q): C 175.740 175.740 174.545 1.195 RESID 70 (Q): CA 56.340 56.340 56.161 0.179 RESID 70 (Q): CB 29.660 29.660 28.406 1.254 RESID 70 (Q): H 8.350 8.350 8.436 -0.086 RESID 71 (V): N 120.530 120.530 120.996 -0.466 RESID 71 (V): C 175.500 175.500 175.188 0.312 RESID 71 (V): CA 62.540 62.540 61.592 0.948 RESID 71 (V): CB 33.090 33.090 31.922 1.168 RESID 71 (V): H 8.020 8.020 8.034 -0.014 RESID 72 (D): N 123.910 123.910 126.395 -2.485 RESID 72 (D): C 176.300 176.300 176.565 -0.265 RESID 72 (D): CA 54.340 54.340 54.233 0.107 RESID 72 (D): CB 41.480 41.480 40.855 0.625 RESID 72 (D): H 8.280 8.280 8.439 -0.159 RESID 73 (V): N 120.580 120.580 122.741 -2.161 RESID 73 (V): C 176.350 176.350 176.714 -0.364 RESID 73 (V): CA 62.970 62.970 63.683 -0.713 RESID 73 (V): CB 32.550 32.550 32.104 0.446 RESID 73 (V): H 7.960 7.960 8.182 -0.222 RESID 74 (K): N 123.620 123.620 121.044 2.576 RESID 74 (K): C 177.130 177.130 176.140 0.990 RESID 74 (K): CA 57.060 57.060 55.702 1.358 RESID 74 (K): CB 32.860 32.860 31.604 1.256 RESID 74 (K): H 8.230 8.230 7.971 0.259 RESID 75 (G): N 109.370 109.370 113.089 -3.719 RESID 75 (G): C 174.030 174.030 173.972 0.058 RESID 75 (G): CA 45.800 45.800 45.265 0.535 RESID 75 (G): H 8.160 8.160 8.236 -0.076 RESID 76 (L): N 121.660 121.660 122.496 -0.836 RESID 76 (L): C 177.410 177.410 176.417 0.993 RESID 76 (L): CA 55.410 55.410 54.924 0.486 RESID 76 (L): CB 42.790 42.790 44.012 -1.222 RESID 76 (L): H 8.030 8.030 7.908 0.122 RESID 77 (G): N 109.330 109.330 110.052 -0.722 RESID 77 (G): C 171.800 171.800 173.389 -1.589 RESID 77 (G): CA 44.990 44.990 44.394 0.596 RESID 77 (G): H 8.100 8.100 8.260 -0.160 RESID 78 (P): C 177.740 177.740 177.611 0.129 RESID 78 (P): CA 63.890 63.890 63.420 0.470 RESID 78 (P): CB 32.170 32.170 32.138 0.032 RESID 79 (G): N 109.530 109.530 105.614 3.916 RESID 79 (G): C 174.460 174.460 174.478 -0.018 RESID 79 (G): CA 45.780 45.780 45.228 0.552 RESID 79 (G): H 8.410 8.410 8.646 -0.236 RESID 80 (L): N 121.880 121.880 118.850 3.030 RESID 80 (L): C 177.100 177.100 177.217 -0.117 RESID 80 (L): CA 55.720 55.720 55.354 0.366 RESID 80 (L): CB 42.580 42.580 42.682 -0.102 RESID 80 (L): H 8.010 8.010 7.942 0.068 RESID 81 (D): N 119.990 119.990 118.827 1.163 RESID 81 (D): C 176.880 176.880 177.102 -0.222 RESID 81 (D): CA 54.770 54.770 54.131 0.639 RESID 81 (D): CB 41.390 41.390 42.072 -0.682 RESID 81 (D): H 8.220 8.220 8.527 -0.307 RESID 82 (G): N 109.270 109.270 108.797 0.473 RESID 82 (G): C 174.190 174.190 174.540 -0.350 RESID 82 (G): CA 45.990 45.990 44.602 1.388 RESID 82 (G): H 8.170 8.170 7.542 0.628 RESID 83 (K): N 121.000 121.000 119.590 1.410 RESID 83 (K): C 176.610 176.610 176.809 -0.199 RESID 83 (K): CA 56.620 56.620 57.134 -0.514 RESID 83 (K): CB 33.020 33.020 32.565 0.455 RESID 83 (K): H 7.970 7.970 8.127 -0.157 RESID 84 (L): N 123.120 123.120 120.968 2.152 RESID 84 (L): C 176.920 176.920 176.679 0.241 RESID 84 (L): CA 55.550 55.550 54.931 0.619 RESID 84 (L): CB 42.430 42.430 42.049 0.381 RESID 84 (L): H 8.130 8.130 7.838 0.291 RESID 85 (A): N 123.930 123.930 125.781 -1.851 RESID 85 (A): C 177.060 177.060 176.209 0.851 RESID 85 (A): CA 52.790 52.790 51.909 0.881 RESID 85 (A): CB 19.670 19.670 19.784 -0.114 RESID 85 (A): H 8.040 8.040 8.107 -0.067 RESID 86 (D): N 119.760 119.760 120.254 -0.494 RESID 86 (D): C 175.820 175.820 176.259 -0.439 RESID 86 (D): CA 54.520 54.520 53.905 0.615 RESID 86 (D): CB 41.390 41.390 40.760 0.630 RESID 86 (D): H 8.110 8.110 8.385 -0.275 RESID 87 (I): N 120.620 120.620 118.218 2.402 RESID 87 (I): C 175.740 175.740 176.491 -0.751 RESID 87 (I): CA 61.160 61.160 61.719 -0.559 RESID 87 (I): CB 39.260 39.260 38.651 0.609 RESID 87 (I): H 7.800 7.800 8.373 -0.573 RESID 88 (K): N 125.820 125.820 121.510 4.310 RESID 88 (K): C 175.340 175.340 175.551 -0.211 RESID 88 (K): CA 56.300 56.300 55.792 0.508 RESID 88 (K): CB 32.900 32.900 33.168 -0.268 RESID 88 (K): H 8.250 8.250 8.160 0.090 RESID 89 (Q): N 121.750 121.750 120.874 0.876 RESID 89 (Q): C 175.000 175.000 175.748 -0.748 RESID 89 (Q): CA 55.210 55.210 54.975 0.235 RESID 89 (Q): CB 30.570 30.570 31.873 -1.304 RESID 89 (Q): H 8.000 8.000 8.379 -0.379 RESID 90 (L): N 126.660 126.660 120.441 6.219 RESID 90 (L): C 174.240 174.240 175.988 -1.748 RESID 90 (L): CA 52.720 52.720 54.083 -1.363 RESID 90 (L): CB 42.350 42.350 41.189 1.161 RESID 90 (L): H 8.630 8.630 8.203 0.427 RESID 92 (P): C 173.900 173.900 176.414 -2.514 RESID 92 (P): CA 63.320 63.320 62.692 0.628 RESID 92 (P): CB 31.920 31.920 32.534 -0.614 RESID 93 (T): N 119.770 119.770 113.819 5.951 RESID 93 (T): C 171.360 171.360 174.333 -2.973 RESID 93 (T): CA 62.610 62.610 61.957 0.653 RESID 93 (T): CB 72.680 72.680 69.809 2.871 RESID 93 (T): H 8.290 8.290 8.210 0.080 RESID 94 (L): N 128.880 128.880 121.059 7.821 RESID 94 (L): C 175.130 175.130 175.062 0.068 RESID 94 (L): CA 53.520 53.520 53.391 0.129 RESID 94 (L): CB 46.140 46.140 45.212 0.928 RESID 94 (L): H 8.680 8.680 8.356 0.324 RESID 95 (L): N 123.630 123.630 119.204 4.426 RESID 95 (L): C 175.540 175.540 174.943 0.597 RESID 95 (L): CA 55.190 55.190 53.669 1.521 RESID 95 (L): CB 45.300 45.300 45.289 0.011 RESID 95 (L): H 9.580 9.580 8.875 0.705 RESID 96 (L): N 123.150 123.150 125.300 -2.150 RESID 96 (L): C 174.960 174.960 174.933 0.027 RESID 96 (L): CA 54.420 54.420 54.816 -0.396 RESID 96 (L): CB 44.560 44.560 43.122 1.438 RESID 96 (L): H 8.770 8.770 8.137 0.633 RESID 97 (Q): N 121.290 121.290 123.608 -2.318 RESID 97 (Q): C 174.380 174.380 174.066 0.314 RESID 97 (Q): CA 54.740 54.740 54.772 -0.032 RESID 97 (Q): CB 36.600 36.600 33.032 3.568 RESID 97 (Q): H 9.480 9.480 8.078 1.402 RESID 98 (Y): N 122.250 122.250 121.359 0.891 RESID 98 (Y): C 173.460 173.460 174.594 -1.134 RESID 98 (Y): CA 55.160 55.160 56.409 -1.249 RESID 98 (Y): CB 42.420 42.420 43.157 -0.737 RESID 98 (Y): H 9.010 9.010 8.805 0.205 RESID 99 (Y): N 126.860 126.860 123.122 3.738 RESID 99 (Y): C 175.380 175.380 173.835 1.545 RESID 99 (Y): CA 54.220 54.220 54.580 -0.360 RESID 99 (Y): CB 38.890 38.890 38.699 0.191 RESID 99 (Y): H 8.300 8.300 7.764 0.536 RESID 100 (P): C 178.330 178.330 177.292 1.038 RESID 100 (P): CA 64.750 64.750 64.545 0.205 RESID 100 (P): CB 32.130 32.130 32.338 -0.208 RESID 101 (M): N 114.520 114.520 118.360 -3.840 RESID 101 (M): C 178.240 178.240 176.581 1.659 RESID 101 (M): CA 53.500 53.500 56.130 -2.630 RESID 101 (M): CB 30.160 30.160 33.100 -2.940 RESID 101 (M): H 9.390 9.390 8.015 1.375 RESID 102 (G): N 117.500 117.500 107.316 10.184 RESID 102 (G): C 175.690 175.690 174.245 1.445 RESID 102 (G): CA 46.760 46.760 46.258 0.502 RESID 102 (G): H 8.640 8.640 8.407 0.233 RESID 103 (G): N 111.030 111.030 111.774 -0.744 RESID 103 (G): C 174.070 174.070 173.309 0.761 RESID 103 (G): CA 46.140 46.140 45.310 0.830 RESID 103 (G): H 9.390 9.390 7.885 1.505 RESID 104 (T): N 109.290 109.290 114.058 -4.768 RESID 104 (T): C 174.290 174.290 174.239 0.051 RESID 104 (T): CA 60.900 60.900 59.772 1.128 RESID 104 (T): CB 72.070 72.070 70.799 1.270 RESID 104 (T): H 7.290 7.290 7.592 -0.302 RESID 105 (N): C 175.050 175.050 175.131 -0.081 RESID 105 (N): CA 52.880 52.880 52.980 -0.100 RESID 105 (N): CB 38.260 38.260 38.519 -0.259 RESID 106 (S): N 113.000 113.000 116.857 -3.857 RESID 106 (S): C 176.000 176.000 175.094 0.906 RESID 106 (S): CA 58.700 58.700 58.003 0.697 RESID 106 (S): CB 64.540 64.540 64.260 0.280 RESID 106 (S): H 7.450 7.450 7.762 -0.312 RESID 107 (A): N 132.220 132.220 127.705 4.515 RESID 107 (A): C 176.610 176.610 176.996 -0.386 RESID 107 (A): CA 54.380 54.380 53.385 0.995 RESID 107 (A): CB 18.690 18.690 19.139 -0.449 RESID 107 (A): H 8.870 8.870 8.658 0.212 RESID 108 (F): N 116.050 116.050 116.852 -0.802 RESID 108 (F): C 174.270 174.270 174.890 -0.620 RESID 108 (F): CA 56.140 56.140 57.810 -1.670 RESID 108 (F): CB 40.520 40.520 39.661 0.859 RESID 108 (F): H 7.550 7.550 7.737 -0.187 RESID 109 (Q): N 128.260 128.260 122.743 5.517 RESID 109 (Q): C 172.300 172.300 173.917 -1.617 RESID 109 (Q): CA 52.310 52.310 53.118 -0.808 RESID 109 (Q): CB 29.050 29.050 29.518 -0.468 RESID 109 (Q): H 9.060 9.060 8.612 0.448 RESID 110 (P): C 175.020 175.020 175.744 -0.724 RESID 110 (P): CA 61.550 61.550 62.102 -0.552 RESID 110 (P): CB 33.280 33.280 32.078 1.202 RESID 111 (Y): N 115.730 115.730 113.888 1.842 RESID 111 (Y): C 173.850 173.850 173.548 0.302 RESID 111 (Y): CA 56.470 56.470 56.907 -0.437 RESID 111 (Y): CB 38.650 38.650 39.620 -0.970 RESID 111 (Y): H 8.500 8.500 7.472 1.028 RESID 112 (G): N 103.570 103.570 105.696 -2.126 RESID 112 (G): C 172.020 172.020 172.792 -0.772 RESID 112 (G): CA 43.950 43.950 45.946 -1.996 RESID 112 (G): H 8.110 8.110 8.145 -0.035 RESID 113 (G): N 108.510 108.510 107.410 1.100 RESID 113 (G): C 171.540 171.540 172.330 -0.790 RESID 113 (G): CA 46.120 46.120 46.043 0.077 RESID 113 (G): H 9.080 9.080 8.255 0.825 RESID 114 (L): N 120.270 120.270 120.442 -0.172 RESID 114 (L): C 175.810 175.810 175.866 -0.056 RESID 114 (L): CA 53.920 53.920 53.746 0.173 RESID 114 (L): CB 47.940 47.940 46.487 1.453 RESID 114 (L): H 8.620 8.620 8.349 0.271 RESID 115 (G): N 110.620 110.620 108.582 2.038 RESID 115 (G): C 171.560 171.560 172.641 -1.081 RESID 115 (G): CA 46.940 46.940 43.330 3.610 RESID 115 (G): H 9.000 9.000 8.939 0.061 RESID 116 (V): N 113.600 113.600 114.107 -0.507 RESID 116 (V): C 174.120 174.120 175.444 -1.324 RESID 116 (V): CA 58.970 58.970 59.589 -0.619 RESID 116 (V): CB 36.600 36.600 34.468 2.132 RESID 116 (V): H 8.680 8.680 7.705 0.975 RESID 117 (N): N 120.020 120.020 117.701 2.319 RESID 117 (N): CA 52.190 52.190 53.232 -1.042 RESID 117 (N): CB 42.450 42.450 41.403 1.047 RESID 117 (N): H 8.840 8.840 8.524 0.316 RESID 119 (T): C 174.350 174.350 173.554 0.796 RESID 119 (T): CA 63.140 63.140 61.454 1.686 RESID 119 (T): CB 70.170 70.170 70.433 -0.264 RESID 120 (T): N 114.120 114.120 114.611 -0.491 RESID 120 (T): C 174.220 174.220 173.302 0.918 RESID 120 (T): CA 61.900 61.900 61.933 -0.033 RESID 120 (T): CB 70.140 70.140 69.428 0.712 RESID 120 (T): H 7.570 7.570 8.328 -0.758 RESID 121 (F): N 121.230 121.230 122.341 -1.111 RESID 121 (F): C 174.910 174.910 175.135 -0.225 RESID 121 (F): CA 58.720 58.720 57.173 1.547 RESID 121 (F): CB 40.470 40.470 39.534 0.936 RESID 121 (F): H 7.830 7.830 8.063 -0.233 RESID 122 (F): C 175.070 175.070 175.654 -0.584 RESID 122 (F): CA 57.890 57.890 57.066 0.824 RESID 122 (F): CB 39.870 39.870 39.462 0.408 RESID 123 (D): N 122.170 122.170 119.882 2.288 RESID 123 (D): C 176.150 176.150 177.809 -1.659 RESID 123 (D): CA 54.530 54.530 55.892 -1.362 RESID 123 (D): CB 41.830 41.830 41.096 0.734 RESID 123 (D): H 7.950 7.950 8.345 -0.395 RESID 124 (E): N 122.690 122.690 119.519 3.171 RESID 124 (E): C 176.630 176.630 177.987 -1.357 RESID 124 (E): CA 57.620 57.620 59.568 -1.948 RESID 124 (E): CB 30.450 30.450 29.496 0.954 RESID 124 (E): H 8.340 8.340 8.348 -0.008 RESID 125 (D): N 121.280 121.280 118.509 2.771 RESID 125 (D): C 176.940 176.940 177.959 -1.019 RESID 125 (D): CA 55.180 55.180 56.817 -1.637 RESID 125 (D): CB 41.220 41.220 40.532 0.688 RESID 125 (D): H 8.310 8.310 8.388 -0.078 RESID 126 (L): N 122.830 122.830 119.283 3.547 RESID 126 (L): C 178.020 178.020 177.882 0.138 RESID 126 (L): CA 56.450 56.450 56.936 -0.486 RESID 126 (L): CB 42.150 42.150 42.151 -0.001 RESID 126 (L): H 8.010 8.010 7.619 0.391 RESID 127 (A): N 122.660 122.660 120.068 2.592 RESID 127 (A): C 178.600 178.600 178.666 -0.066 RESID 127 (A): CA 53.780 53.780 53.901 -0.121 RESID 127 (A): CB 19.000 19.000 19.218 -0.218 RESID 127 (A): H 8.100 8.100 7.298 0.802 RESID 128 (S): N 113.740 113.740 115.687 -1.947 RESID 128 (S): C 175.010 175.010 173.074 1.936 RESID 128 (S): CA 59.580 59.580 58.933 0.647 RESID 128 (S): CB 63.800 63.800 62.237 1.563 RESID 128 (S): H 7.920 7.920 7.778 0.142 RESID 129 (N): N 120.300 120.300 122.213 -1.913 RESID 129 (N): C 175.590 175.590 174.377 1.213 RESID 129 (N): CA 54.180 54.180 54.119 0.061 RESID 129 (N): CB 38.900 38.900 39.876 -0.976 RESID 129 (N): H 8.120 8.120 8.580 -0.460 RESID 130 (R): N 120.630 120.630 121.199 -0.569 RESID 130 (R): C 176.720 176.720 175.699 1.021 RESID 130 (R): CA 57.240 57.240 57.148 0.092 RESID 130 (R): CB 30.500 30.500 30.644 -0.144 RESID 130 (R): H 8.050 8.050 8.154 -0.104 RESID 131 (K): N 121.150 121.150 121.679 -0.529 RESID 131 (K): C 176.750 176.750 175.808 0.942 RESID 131 (K): CA 57.050 57.050 56.541 0.509 RESID 131 (K): CB 32.870 32.870 32.848 0.022 RESID 131 (K): H 8.020 8.020 8.101 -0.081 RESID 132 (A): N 124.110 124.110 128.358 -4.248 RESID 132 (A): C 177.680 177.680 176.838 0.842 RESID 132 (A): CA 53.070 53.070 52.070 1.000 RESID 132 (A): CB 19.250 19.250 18.538 0.712 RESID 132 (A): H 8.010 8.010 8.475 -0.465 RESID 133 (Q): N 118.830 118.830 121.503 -2.673 RESID 133 (Q): C 176.380 176.380 176.891 -0.511 RESID 133 (Q): CA 56.400 56.400 55.656 0.744 RESID 133 (Q): CB 29.670 29.670 29.945 -0.275 RESID 133 (Q): H 8.070 8.070 8.885 -0.815 RESID 134 (G): N 109.400 109.400 108.846 0.554 RESID 134 (G): C 174.060 174.060 173.965 0.095 RESID 134 (G): CA 45.690 45.690 44.589 1.101 RESID 134 (G): H 8.150 8.150 8.009 0.141 RESID 135 (F): N 120.480 120.480 120.240 0.240 RESID 135 (F): C 176.000 176.000 175.524 0.476 RESID 135 (F): CA 58.370 58.370 57.522 0.848 RESID 135 (F): CB 39.710 39.710 39.142 0.568 RESID 135 (F): H 8.060 8.060 8.445 -0.385 RESID 136 (S): N 116.740 116.740 116.708 0.032 RESID 136 (S): C 174.620 174.620 174.364 0.256 RESID 136 (S): CA 58.870 58.870 57.833 1.037 RESID 136 (S): CB 64.200 64.200 63.364 0.836 RESID 136 (S): H 8.160 8.160 8.239 -0.079 RESID 137 (S): N 117.650 117.650 115.226 2.424 RESID 137 (S): C 174.410 174.410 174.710 -0.300 RESID 137 (S): CA 58.880 58.880 58.147 0.733 RESID 137 (S): CB 64.140 64.140 63.656 0.484 RESID 137 (S): H 8.140 8.140 7.848 0.292 RESID 138 (M): N 121.980 121.980 119.063 2.917 RESID 138 (M): C 175.680 175.680 174.422 1.258 RESID 138 (M): CA 56.180 56.180 56.564 -0.384 RESID 138 (M): CB 33.240 33.240 33.182 0.058 RESID 138 (M): H 8.110 8.110 8.295 -0.185 RESID 139 (K): N 122.110 122.110 120.609 1.501 RESID 139 (K): C 176.220 176.220 176.068 0.152 RESID 139 (K): CA 56.370 56.370 56.027 0.343 RESID 139 (K): CB 33.220 33.220 33.037 0.183 RESID 139 (K): H 8.140 8.140 8.326 -0.186 RESID 140 (L): N 123.860 123.860 124.586 -0.726 RESID 140 (L): C 177.100 177.100 177.045 0.055 RESID 140 (L): CA 55.710 55.710 55.494 0.216 RESID 140 (L): CB 42.460 42.460 43.273 -0.813 RESID 140 (L): H 8.140 8.140 8.537 -0.397 RESID 141 (Q): N 120.350 120.350 119.643 0.707 RESID 141 (Q): C 175.170 175.170 175.947 -0.777 RESID 141 (Q): CA 56.200 56.200 57.087 -0.887 RESID 141 (Q): CB 29.950 29.950 29.442 0.508 RESID 141 (Q): H 8.210 8.210 7.885 0.325 RESID 142 (D): N 120.950 120.950 120.213 0.737 RESID 142 (D): C 175.840 175.840 175.772 0.068 RESID 142 (D): CA 54.700 54.700 55.330 -0.629 RESID 142 (D): CB 41.760 41.760 40.166 1.594 RESID 142 (D): H 8.120 8.120 8.830 -0.710 RESID 143 (S): N 114.880 114.880 114.983 -0.103 RESID 143 (S): C 173.290 173.290 174.947 -1.657 RESID 143 (S): CA 58.450 58.450 60.846 -2.396 RESID 143 (S): CB 64.760 64.760 63.890 0.870 RESID 143 (S): H 7.960 7.960 8.582 -0.622 RESID 144 (W): N 123.110 123.110 119.721 3.389 RESID 144 (W): C 175.880 175.880 176.501 -0.621 RESID 144 (W): CA 56.420 56.420 56.878 -0.458 RESID 144 (W): CB 31.160 31.160 31.520 -0.360 RESID 144 (W): H 8.080 8.080 8.161 -0.081 RESID 145 (G): N 110.410 110.410 106.743 3.667 RESID 145 (G): C 172.870 172.870 172.949 -0.079 RESID 145 (G): CA 45.130 45.130 44.919 0.211 RESID 145 (G): H 8.660 8.660 8.431 0.229 RESID 148 (G): C 171.800 171.800 173.567 -1.767 RESID 148 (G): CA 44.140 44.140 44.262 -0.122 RESID 149 (E): N 123.070 123.070 121.624 1.446 RESID 149 (E): C 174.210 174.210 173.833 0.377 RESID 149 (E): CA 55.120 55.120 55.937 -0.817 RESID 149 (E): CB 37.410 37.410 34.246 3.164 RESID 149 (E): H 8.550 8.550 7.778 0.772 RESID 150 (L): N 126.130 126.130 122.850 3.280 RESID 150 (L): C 174.410 174.410 174.659 -0.249 RESID 150 (L): CA 54.260 54.260 53.997 0.263 RESID 150 (L): CB 47.510 47.510 46.614 0.896 RESID 150 (L): H 8.550 8.550 8.096 0.454 RESID 151 (G): N 109.500 109.500 107.790 1.710 RESID 151 (G): C 170.610 170.610 171.664 -1.054 RESID 151 (G): CA 45.980 45.980 44.630 1.350 RESID 151 (G): H 8.090 8.090 8.146 -0.056 RESID 152 (F): N 110.960 110.960 117.151 -6.191 RESID 152 (F): C 171.510 171.510 173.758 -2.248 RESID 152 (F): CA 58.170 58.170 57.299 0.871 RESID 152 (F): CB 41.690 41.690 43.090 -1.400 RESID 152 (F): H 8.380 8.380 7.701 0.679 RESID 153 (D): N 118.880 118.880 124.204 -5.324 RESID 153 (D): C 176.520 176.520 174.759 1.761 RESID 153 (D): CA 52.940 52.940 52.466 0.474 RESID 153 (D): CB 44.540 44.540 44.421 0.119 RESID 153 (D): H 7.970 7.970 8.272 -0.302 RESID 154 (Y): N 123.630 123.630 119.768 3.862 RESID 154 (Y): C 175.610 175.610 173.876 1.734 RESID 154 (Y): CA 57.310 57.310 55.990 1.320 RESID 154 (Y): CB 42.040 42.040 40.471 1.569 RESID 154 (Y): H 9.730 9.730 8.193 1.537 RESID 155 (M): N 126.190 126.190 120.505 5.685 RESID 155 (M): C 174.970 174.970 175.797 -0.827 RESID 155 (M): CA 54.720 54.720 56.940 -2.220 RESID 155 (M): CB 28.300 28.300 33.228 -4.928 RESID 155 (M): H 8.600 8.600 9.149 -0.549 RESID 156 (L): N 125.290 125.290 123.423 1.867 RESID 156 (L): C 177.680 177.680 177.403 0.277 RESID 156 (L): CA 56.040 56.040 55.076 0.964 RESID 156 (L): CB 43.040 43.040 42.697 0.343 RESID 156 (L): H 9.190 9.190 8.559 0.631 RESID 157 (N): N 114.690 114.690 116.882 -2.192 RESID 157 (N): C 173.640 173.640 177.021 -3.381 RESID 157 (N): CA 52.650 52.650 56.273 -3.623 RESID 157 (N): CB 37.270 37.270 36.608 0.662 RESID 157 (N): H 8.060 8.060 8.187 -0.127 RESID 158 (E): N 114.530 114.530 121.824 -7.294 RESID 158 (E): C 176.090 176.090 177.270 -1.180 RESID 158 (E): CA 60.010 60.010 58.396 1.614 RESID 158 (E): CB 29.730 29.730 30.219 -0.489 RESID 158 (E): H 8.560 8.560 8.391 0.169 RESID 159 (H): N 110.480 110.480 116.714 -6.234 RESID 159 (H): C 173.130 173.130 173.999 -0.869 RESID 159 (H): CA 56.770 56.770 54.800 1.970 RESID 159 (H): CB 32.630 32.630 29.443 3.187 RESID 159 (H): H 8.190 8.190 7.939 0.251 RESID 160 (A): N 122.890 122.890 121.014 1.876 RESID 160 (A): C 176.200 176.200 175.635 0.565 RESID 160 (A): CA 51.730 51.730 54.441 -2.711 RESID 160 (A): CB 21.560 21.560 18.092 3.468 RESID 160 (A): H 8.400 8.400 7.699 0.701 RESID 161 (L): N 116.540 116.540 117.466 -0.926 RESID 161 (L): C 174.930 174.930 175.193 -0.263 RESID 161 (L): CA 54.280 54.280 54.231 0.049 RESID 161 (L): CB 45.640 45.640 46.933 -1.293 RESID 161 (L): H 8.590 8.590 8.078 0.512 RESID 162 (F): N 121.780 121.780 120.892 0.888 RESID 162 (F): C 171.960 171.960 173.163 -1.203 RESID 162 (F): CA 56.420 56.420 55.840 0.580 RESID 162 (F): CB 43.340 43.340 43.085 0.255 RESID 162 (F): H 9.180 9.180 8.808 0.372 RESID 163 (N): N 127.850 127.850 123.658 4.192 RESID 163 (N): C 171.320 171.320 172.998 -1.678 RESID 163 (N): CA 52.340 52.340 52.883 -0.543 RESID 163 (N): CB 46.410 46.410 42.555 3.855 RESID 163 (N): H 7.700 7.700 7.461 0.239 RESID 164 (M): N 119.950 119.950 122.662 -2.712 RESID 164 (M): C 172.830 172.830 173.791 -0.961 RESID 164 (M): CA 55.180 55.180 53.816 1.364 RESID 164 (M): CB 37.770 37.770 38.153 -0.383 RESID 164 (M): H 7.070 7.070 8.464 -1.394 RESID 165 (A): N 120.600 120.600 123.627 -3.027 RESID 165 (A): C 174.240 174.240 174.782 -0.542 RESID 165 (A): CA 51.630 51.630 51.170 0.460 RESID 165 (A): CB 22.330 22.330 22.569 -0.239 RESID 165 (A): H 8.290 8.290 8.309 -0.019 RESID 166 (V): N 117.900 117.900 120.421 -2.521 RESID 166 (V): C 172.950 172.950 174.335 -1.385 RESID 166 (V): CA 59.710 59.710 61.597 -1.887 RESID 166 (V): CB 35.290 35.290 35.946 -0.655 RESID 166 (V): H 8.720 8.720 8.887 -0.167 RESID 171 (I): C 175.750 175.750 175.137 0.613 RESID 171 (I): CA 61.720 61.720 62.697 -0.977 RESID 171 (I): CB 39.300 39.300 39.633 -0.333 RESID 172 (D): N 124.070 124.070 120.044 4.026 RESID 172 (D): C 176.590 176.590 176.475 0.115 RESID 172 (D): CA 54.460 54.460 55.370 -0.909 RESID 172 (D): CB 41.410 41.410 41.068 0.342 RESID 172 (D): H 8.460 8.460 8.316 0.144 RESID 173 (T): N 115.570 115.570 112.292 3.278 RESID 173 (T): C 175.030 175.030 174.219 0.811 RESID 173 (T): CA 62.680 62.680 61.182 1.498 RESID 173 (T): CB 69.840 69.840 70.125 -0.285 RESID 173 (T): H 8.080 8.080 7.653 0.427 RESID 174 (K): N 122.680 122.680 122.738 -0.058 RESID 174 (K): C 176.340 176.340 175.388 0.952 RESID 174 (K): CA 56.820 56.820 55.613 1.207 RESID 174 (K): CB 32.790 32.790 32.273 0.518 RESID 174 (K): H 8.180 8.180 8.584 -0.404 RESID 175 (A): N 124.050 124.050 123.337 0.713 RESID 175 (A): C 177.550 177.550 175.607 1.943 RESID 175 (A): CA 52.840 52.840 51.879 0.961 RESID 175 (A): CB 19.580 19.580 20.267 -0.688 RESID 175 (A): H 8.050 8.050 7.722 0.328 RESID 176 (S): N 114.920 114.920 115.901 -0.981 RESID 176 (S): C 174.240 174.240 173.049 1.191 RESID 176 (S): CA 58.390 58.390 58.428 -0.038 RESID 176 (S): CB 64.370 64.370 64.535 -0.165 RESID 176 (S): H 8.070 8.070 8.275 -0.205 RESID 177 (I): N 121.650 121.650 123.487 -1.837 RESID 177 (I): C 174.990 174.990 175.331 -0.341 RESID 177 (I): CA 61.570 61.570 61.257 0.313 RESID 177 (I): CB 39.100 39.100 39.443 -0.343 RESID 177 (I): H 7.960 7.960 8.353 -0.393 RESID 178 (N): N 127.040 127.040 125.228 1.812 RESID 178 (N): C 179.160 179.160 174.870 4.290 RESID 178 (N): CA 55.100 55.100 53.455 1.645 RESID 178 (N): CB 41.300 41.300 39.001 2.299 RESID 178 (N): H 7.850 7.850 8.768 -0.918 RESID 180 (P): C 177.520 177.520 176.350 1.170 RESID 180 (P): CA 63.980 63.980 62.406 1.574 RESID 180 (P): CB 32.190 32.190 32.743 -0.553 RESID 181 (S): N 115.600 115.600 118.782 -3.182 RESID 181 (S): C 174.710 174.710 174.522 0.188 RESID 181 (S): CA 58.900 58.900 58.970 -0.070 RESID 181 (S): CB 64.070 64.070 63.544 0.526 RESID 181 (S): H 8.260 8.260 8.968 -0.708 RESID 182 (A): N 125.880 125.880 122.760 3.120 RESID 182 (A): C 177.560 177.560 177.402 0.158 RESID 182 (A): CA 53.090 53.090 52.346 0.744 RESID 182 (A): CB 19.310 19.310 19.035 0.275 RESID 182 (A): H 8.130 8.130 8.436 -0.306 RESID 183 (L): N 119.980 119.980 119.522 0.458 RESID 183 (L): C 177.850 177.850 176.165 1.685 RESID 183 (L): CA 55.650 55.650 54.237 1.413 RESID 183 (L): CB 42.530 42.530 44.438 -1.908 RESID 183 (L): H 7.940 7.940 8.138 -0.198 RESID 184 (G): N 109.250 109.250 108.223 1.027 RESID 184 (G): C 174.250 174.250 173.066 1.184 RESID 184 (G): CA 45.830 45.830 44.403 1.427 RESID 184 (G): H 8.150 8.150 8.055 0.095 RESID 185 (V): N 118.830 118.830 119.420 -0.590 RESID 185 (V): C 175.890 175.890 174.878 1.012 RESID 185 (V): CA 62.740 62.740 62.158 0.582 RESID 185 (V): CB 32.770 32.770 31.538 1.232 RESID 185 (V): H 7.760 7.760 8.363 -0.603 RESID 186 (N): N 121.850 121.850 125.526 -3.676 RESID 186 (N): C 174.970 174.970 175.300 -0.330 RESID 186 (N): CA 53.590 53.590 53.429 0.161 RESID 186 (N): CB 39.160 39.160 39.342 -0.182 RESID 186 (N): H 8.380 8.380 8.471 -0.091 RESID 187 (K): N 122.120 122.120 122.941 -0.821 RESID 187 (K): C 176.490 176.490 176.370 0.120 RESID 187 (K): CA 56.750 56.750 56.887 -0.137 RESID 187 (K): CB 33.250 33.250 31.739 1.510 RESID 187 (K): H 8.140 8.140 8.389 -0.249 RESID 188 (T): N 115.250 115.250 117.624 -2.374 RESID 188 (T): C 174.250 174.250 173.630 0.620 RESID 188 (T): CA 62.360 62.360 61.505 0.855 RESID 188 (T): CB 70.280 70.280 70.463 -0.184 RESID 188 (T): H 8.100 8.100 7.967 0.133 RESID 189 (K): N 123.780 123.780 122.331 1.449 RESID 189 (K): C 176.090 176.090 175.790 0.300 RESID 189 (K): CA 56.590 56.590 55.907 0.683 RESID 189 (K): CB 33.350 33.350 33.281 0.070 RESID 189 (K): H 8.110 8.110 8.429 -0.319 RESID 190 (V): N 120.920 120.920 122.849 -1.929 RESID 190 (V): C 175.590 175.590 175.923 -0.333 RESID 190 (V): CA 62.400 62.400 62.831 -0.431 RESID 190 (V): CB 32.990 32.990 32.794 0.196 RESID 190 (V): H 8.040 8.040 8.628 -0.588 RESID 191 (D): N 123.790 123.790 118.414 5.376 RESID 191 (D): C 175.750 175.750 175.710 0.040 RESID 191 (D): CA 54.650 54.650 54.519 0.131 RESID 191 (D): CB 41.450 41.450 42.060 -0.610 RESID 191 (D): H 8.240 8.240 8.046 0.194 RESID 192 (V): N 118.850 118.850 121.088 -2.238 RESID 192 (V): C 175.380 175.380 174.298 1.082 RESID 192 (V): CA 62.110 62.110 63.981 -1.871 RESID 192 (V): CB 33.290 33.290 30.721 2.568 RESID 192 (V): H 7.860 7.860 8.106 -0.246 RESID 193 (D): N 124.190 124.190 121.594 2.596 RESID 193 (D): C 175.630 175.630 175.393 0.237 RESID 193 (D): CA 54.540 54.540 54.187 0.353 RESID 193 (D): CB 41.410 41.410 42.600 -1.190 RESID 193 (D): H 8.310 8.310 8.191 0.119 RESID 194 (V): N 119.580 119.580 117.355 2.225 RESID 194 (V): C 174.950 174.950 174.329 0.621 RESID 194 (V): CA 61.770 61.770 61.033 0.737 RESID 194 (V): CB 33.680 33.680 36.085 -2.405 RESID 194 (V): H 7.890 7.890 7.834 0.056 RESID 195 (D): N 125.660 125.660 125.588 0.072 RESID 195 (D): C 174.290 174.290 174.895 -0.605 RESID 195 (D): CA 51.940 51.940 53.166 -1.226 RESID 195 (D): CB 40.950 40.950 41.435 -0.485 RESID 195 (D): H 8.410 8.410 8.489 -0.079 RESID 198 (V): C 173.940 173.940 173.868 0.072 RESID 198 (V): CA 61.270 61.270 59.712 1.558 RESID 198 (V): CB 35.910 35.910 32.020 3.890 RESID 199 (Y): N 123.780 123.780 120.457 3.323 RESID 199 (Y): C 174.150 174.150 173.374 0.776 RESID 199 (Y): CA 56.220 56.220 55.543 0.677 RESID 199 (Y): CB 41.660 41.660 41.176 0.484 RESID 199 (Y): H 8.540 8.540 7.384 1.156 RESID 200 (M): N 123.920 123.920 119.911 4.009 RESID 200 (M): C 173.810 173.810 174.523 -0.713 RESID 200 (M): CA 54.710 54.710 55.276 -0.567 RESID 200 (M): CB 37.110 37.110 36.362 0.748 RESID 200 (M): H 9.130 9.130 8.241 0.889 RESID 201 (I): N 123.670 123.670 121.754 1.916 RESID 201 (I): C 174.030 174.030 174.888 -0.858 RESID 201 (I): CA 59.820 59.820 59.313 0.507 RESID 201 (I): CB 41.720 41.720 41.215 0.506 RESID 201 (I): H 8.030 8.030 8.151 -0.121 RESID 202 (G): N 112.910 112.910 111.933 0.977 RESID 202 (G): C 170.280 170.280 171.462 -1.182 RESID 202 (G): CA 46.800 46.800 45.364 1.436 RESID 202 (G): H 8.580 8.580 7.335 1.245 RESID 203 (F): N 116.240 116.240 116.555 -0.315 RESID 203 (F): C 173.940 173.940 174.727 -0.787 RESID 203 (F): CA 55.890 55.890 55.861 0.029 RESID 203 (F): CB 45.060 45.060 43.269 1.791 RESID 203 (F): H 8.620 8.620 8.124 0.496 RESID 204 (G): N 105.610 105.610 106.586 -0.976 RESID 204 (G): C 171.190 171.190 171.668 -0.478 RESID 204 (G): CA 46.720 46.720 44.413 2.308 RESID 204 (G): H 8.960 8.960 8.689 0.271 RESID 205 (Y): N 121.160 121.160 118.003 3.157 RESID 205 (Y): C 173.030 173.030 173.648 -0.618 RESID 205 (Y): CA 57.190 57.190 57.192 -0.002 RESID 205 (Y): CB 44.400 44.400 42.874 1.526 RESID 205 (Y): H 9.380 9.380 8.941 0.439 RESID 206 (K): N 126.970 126.970 127.913 -0.943 RESID 206 (K): C 174.210 174.210 175.174 -0.964 RESID 206 (K): CA 54.770 54.770 55.567 -0.797 RESID 206 (K): CB 34.440 34.440 33.696 0.744 RESID 206 (K): H 8.380 8.380 8.172 0.208 RESID 207 (F): N 126.330 126.330 127.515 -1.185 RESID 207 (F): C 175.020 175.020 174.639 0.381 RESID 207 (F): CA 58.170 58.170 57.161 1.009 RESID 207 (F): CB 40.920 40.920 40.582 0.338 RESID 207 (F): H 9.290 9.290 8.150 1.140 RESID 208 (L): N 122.740 122.740 122.615 0.125 RESID 208 (L): C 176.510 176.510 176.246 0.264 RESID 208 (L): CA 54.910 54.910 54.548 0.362 RESID 208 (L): CB 43.830 43.830 42.591 1.239 RESID 208 (L): H 8.310 8.310 7.994 0.316 N HA C CA CB H RESID 3 (K): -2.457 ----- -1.478 0.609 -1.454 0.627 RESID 4 (A): -4.209 ----- 0.056 0.924 -0.364 0.167 RESID 5 (G): -0.270 ----- -0.034 0.095 ----- 0.338 RESID 6 (D): 0.385 ----- -0.690 0.950 -0.419 -0.018 RESID 7 (F): 0.964 ----- -0.862 -1.234 1.172 -0.714 RESID 8 (I): 6.842 ----- -0.715 0.702 0.554 1.108 RESID 9 (I): 2.230 ----- -0.814 -0.136 -0.554 -0.031 RESID 10 (R): 0.750 ----- 1.522 -1.448 -2.736 1.138 RESID 11 (G): -4.097 ----- 0.385 -0.345 ----- -0.089 RESID 12 (G): 0.332 ----- 0.129 1.754 ----- 0.152 RESID 13 (F): 1.907 ----- 0.296 -0.108 -2.550 0.590 RESID 14 (A): 4.713 ----- -0.030 -0.686 -1.708 0.258 RESID 15 (T): 1.352 ----- ----- 0.129 2.452 1.512 RESID 18 (P): ----- ----- -0.059 0.598 0.966 ----- RESID 19 (D): -3.628 ----- 0.064 -0.381 0.518 -0.109 RESID 20 (D): -0.218 ----- 0.583 -1.127 -0.048 -0.310 RESID 21 (S): 2.337 ----- 1.107 1.956 -0.283 0.303 RESID 22 (S): -2.219 ----- 0.052 0.724 0.449 -0.369 RESID 23 (S): 0.453 ----- 0.190 0.551 0.150 0.377 RESID 24 (D): 0.460 ----- 0.436 1.295 -0.563 -0.048 RESID 25 (I): 5.792 ----- 0.819 0.560 -1.104 -0.358 RESID 26 (K): -1.312 ----- 1.699 0.324 -0.207 -0.541 RESID 27 (L): 1.127 ----- 0.657 0.295 0.946 0.139 RESID 28 (D): -0.688 ----- -0.521 0.227 -0.302 -0.453 RESID 29 (G): 1.659 ----- 1.346 1.571 ----- 0.629 RESID 30 (A): 1.019 ----- 1.058 1.306 0.049 -0.024 RESID 31 (K): -1.461 ----- 0.711 1.044 0.957 0.283 RESID 32 (Q): -2.719 ----- 1.242 -0.454 0.762 -0.492 RESID 33 (R): -1.152 ----- 1.105 0.424 -0.556 -0.139 RESID 34 (G): 1.480 ----- -0.487 0.286 ----- 0.117 RESID 35 (T): -4.010 ----- -0.532 0.093 -0.020 0.089 RESID 36 (K): -0.459 ----- 0.744 0.271 0.238 -0.140 RESID 37 (A): -1.590 ----- 1.083 1.085 0.392 0.148 RESID 38 (T): -0.965 ----- 0.453 0.143 0.463 0.007 RESID 39 (V): -1.796 ----- 1.394 0.627 1.003 -0.227 RESID 40 (D): -1.994 ----- 0.275 0.833 0.239 -0.198 RESID 41 (S): -3.217 ----- -0.196 0.519 0.488 -0.661 RESID 42 (D): -0.103 ----- 0.999 0.082 0.177 0.047 RESID 43 (T): -1.354 ----- -0.949 1.379 1.167 -0.186 RESID 44 (Q): 0.075 ----- -0.986 -0.171 1.933 0.595 RESID 45 (L): 2.212 ----- -1.014 -0.431 -0.949 0.171 RESID 46 (G): -0.333 ----- -1.328 0.382 ----- 0.374 RESID 47 (L): -2.816 ----- -0.219 -0.549 1.384 0.798 RESID 48 (T): -4.781 ----- -0.471 -2.359 0.465 0.207 RESID 49 (F): -5.569 ----- -0.160 -1.504 -0.232 -0.341 RESID 50 (T): -2.003 ----- 0.441 0.814 3.762 0.753 RESID 51 (Y): -1.838 ----- 0.546 -0.256 1.549 -0.218 RESID 52 (M): 1.072 ----- -0.262 -3.328 -3.884 -0.118 RESID 53 (F): -2.733 ----- -0.121 0.227 -1.832 -0.767 RESID 54 (A): -2.467 ----- -1.163 -2.304 3.776 -0.091 RESID 55 (D): -1.254 ----- -1.154 4.181 1.071 -0.060 RESID 56 (K): -10.713 ----- 0.543 -1.295 -0.771 0.057 RESID 57 (W): -5.444 ----- -1.731 -0.793 3.124 -1.472 RESID 58 (G): -3.602 ----- 0.714 -0.544 ----- 0.939 RESID 59 (V): -5.816 ----- -0.469 0.059 0.853 1.154 RESID 60 (E): -0.334 ----- 0.039 -1.050 0.933 0.919 RESID 61 (L): 1.809 ----- -0.005 -0.483 0.565 -0.228 RESID 62 (V): 2.330 ----- -0.134 0.760 -0.469 -0.186 RESID 63 (A): 0.950 ----- -1.006 -0.347 0.078 0.512 RESID 64 (A): -0.824 ----- 0.128 0.204 0.399 -0.002 RESID 65 (T): 0.834 ----- -1.809 -0.420 3.733 0.368 RESID 66 (P): ----- ----- 0.884 0.514 0.347 ----- RESID 67 (F): -3.579 ----- 0.916 1.263 0.127 -0.026 RESID 68 (N): -2.800 ----- -0.103 1.005 0.075 -0.117 RESID 69 (H): 0.416 ----- -0.260 -0.314 -0.855 0.069 RESID 70 (Q): 2.328 ----- 1.195 0.179 1.254 -0.086 RESID 71 (V): -0.466 ----- 0.312 0.948 1.168 -0.014 RESID 72 (D): -2.485 ----- -0.265 0.107 0.625 -0.159 RESID 73 (V): -2.161 ----- -0.364 -0.713 0.446 -0.222 RESID 74 (K): 2.576 ----- 0.990 1.358 1.256 0.259 RESID 75 (G): -3.719 ----- 0.058 0.535 ----- -0.076 RESID 76 (L): -0.836 ----- 0.993 0.486 -1.222 0.122 RESID 77 (G): -0.722 ----- -1.589 0.596 ----- -0.160 RESID 78 (P): ----- ----- 0.129 0.470 0.032 ----- RESID 79 (G): 3.916 ----- -0.018 0.552 ----- -0.236 RESID 80 (L): 3.030 ----- -0.117 0.366 -0.102 0.068 RESID 81 (D): 1.163 ----- -0.222 0.639 -0.682 -0.307 RESID 82 (G): 0.473 ----- -0.350 1.388 ----- 0.628 RESID 83 (K): 1.410 ----- -0.199 -0.514 0.455 -0.157 RESID 84 (L): 2.152 ----- 0.241 0.619 0.381 0.291 RESID 85 (A): -1.851 ----- 0.851 0.881 -0.114 -0.067 RESID 86 (D): -0.494 ----- -0.439 0.615 0.630 -0.275 RESID 87 (I): 2.402 ----- -0.751 -0.559 0.609 -0.573 RESID 88 (K): 4.310 ----- -0.211 0.508 -0.268 0.090 RESID 89 (Q): 0.876 ----- -0.748 0.235 -1.304 -0.379 RESID 90 (L): 6.219 ----- -1.748 -1.363 1.161 0.427 RESID 92 (P): ----- ----- -2.514 0.628 -0.614 ----- RESID 93 (T): 5.951 ----- -2.973 0.653 2.871 0.080 RESID 94 (L): 7.821 ----- 0.068 0.129 0.928 0.324 RESID 95 (L): 4.426 ----- 0.597 1.521 0.011 0.705 RESID 96 (L): -2.150 ----- 0.027 -0.396 1.438 0.633 RESID 97 (Q): -2.318 ----- 0.314 -0.032 3.568 1.402 RESID 98 (Y): 0.891 ----- -1.134 -1.249 -0.737 0.205 RESID 99 (Y): 3.738 ----- 1.545 -0.360 0.191 0.536 RESID 100 (P): ----- ----- 1.038 0.205 -0.208 ----- RESID 101 (M): -3.840 ----- 1.659 -2.630 -2.940 1.375 RESID 102 (G): 10.184 ----- 1.445 0.502 ----- 0.233 RESID 103 (G): -0.744 ----- 0.761 0.830 ----- 1.505 RESID 104 (T): -4.768 ----- 0.051 1.128 1.270 -0.302 RESID 105 (N): ----- ----- -0.081 -0.100 -0.259 ----- RESID 106 (S): -3.857 ----- 0.906 0.697 0.280 -0.312 RESID 107 (A): 4.515 ----- -0.386 0.995 -0.449 0.212 RESID 108 (F): -0.802 ----- -0.620 -1.670 0.859 -0.187 RESID 109 (Q): 5.517 ----- -1.617 -0.808 -0.468 0.448 RESID 110 (P): ----- ----- -0.724 -0.552 1.202 ----- RESID 111 (Y): 1.842 ----- 0.302 -0.437 -0.970 1.028 RESID 112 (G): -2.126 ----- -0.772 -1.996 ----- -0.035 RESID 113 (G): 1.100 ----- -0.790 0.077 ----- 0.825 RESID 114 (L): -0.172 ----- -0.056 0.173 1.453 0.271 RESID 115 (G): 2.038 ----- -1.081 3.610 ----- 0.061 RESID 116 (V): -0.507 ----- -1.324 -0.619 2.132 0.975 RESID 117 (N): 2.319 ----- ----- -1.042 1.047 0.316 RESID 119 (T): ----- ----- 0.796 1.686 -0.264 ----- RESID 120 (T): -0.491 ----- 0.918 -0.033 0.712 -0.758 RESID 121 (F): -1.111 ----- -0.225 1.547 0.936 -0.233 RESID 122 (F): ----- ----- -0.584 0.824 0.408 ----- RESID 123 (D): 2.288 ----- -1.659 -1.362 0.734 -0.395 RESID 124 (E): 3.171 ----- -1.357 -1.948 0.954 -0.008 RESID 125 (D): 2.771 ----- -1.019 -1.637 0.688 -0.078 RESID 126 (L): 3.547 ----- 0.138 -0.486 -0.001 0.391 RESID 127 (A): 2.592 ----- -0.066 -0.121 -0.218 0.802 RESID 128 (S): -1.947 ----- 1.936 0.647 1.563 0.142 RESID 129 (N): -1.913 ----- 1.213 0.061 -0.976 -0.460 RESID 130 (R): -0.569 ----- 1.021 0.092 -0.144 -0.104 RESID 131 (K): -0.529 ----- 0.942 0.509 0.022 -0.081 RESID 132 (A): -4.248 ----- 0.842 1.000 0.712 -0.465 RESID 133 (Q): -2.673 ----- -0.511 0.744 -0.275 -0.815 RESID 134 (G): 0.554 ----- 0.095 1.101 ----- 0.141 RESID 135 (F): 0.240 ----- 0.476 0.848 0.568 -0.385 RESID 136 (S): 0.032 ----- 0.256 1.037 0.836 -0.079 RESID 137 (S): 2.424 ----- -0.300 0.733 0.484 0.292 RESID 138 (M): 2.917 ----- 1.258 -0.384 0.058 -0.185 RESID 139 (K): 1.501 ----- 0.152 0.343 0.183 -0.186 RESID 140 (L): -0.726 ----- 0.055 0.216 -0.813 -0.397 RESID 141 (Q): 0.707 ----- -0.777 -0.887 0.508 0.325 RESID 142 (D): 0.737 ----- 0.068 -0.629 1.594 -0.710 RESID 143 (S): -0.103 ----- -1.657 -2.396 0.870 -0.622 RESID 144 (W): 3.389 ----- -0.621 -0.458 -0.360 -0.081 RESID 145 (G): 3.667 ----- -0.079 0.211 ----- 0.229 RESID 148 (G): ----- ----- -1.767 -0.122 ----- ----- RESID 149 (E): 1.446 ----- 0.377 -0.817 3.164 0.772 RESID 150 (L): 3.280 ----- -0.249 0.263 0.896 0.454 RESID 151 (G): 1.710 ----- -1.054 1.350 ----- -0.056 RESID 152 (F): -6.191 ----- -2.248 0.871 -1.400 0.679 RESID 153 (D): -5.324 ----- 1.761 0.474 0.119 -0.302 RESID 154 (Y): 3.862 ----- 1.734 1.320 1.569 1.537 RESID 155 (M): 5.685 ----- -0.827 -2.220 -4.928 -0.549 RESID 156 (L): 1.867 ----- 0.277 0.964 0.343 0.631 RESID 157 (N): -2.192 ----- -3.381 -3.623 0.662 -0.127 RESID 158 (E): -7.294 ----- -1.180 1.614 -0.489 0.169 RESID 159 (H): -6.234 ----- -0.869 1.970 3.187 0.251 RESID 160 (A): 1.876 ----- 0.565 -2.711 3.468 0.701 RESID 161 (L): -0.926 ----- -0.263 0.049 -1.293 0.512 RESID 162 (F): 0.888 ----- -1.203 0.580 0.255 0.372 RESID 163 (N): 4.192 ----- -1.678 -0.543 3.855 0.239 RESID 164 (M): -2.712 ----- -0.961 1.364 -0.383 -1.394 RESID 165 (A): -3.027 ----- -0.542 0.460 -0.239 -0.019 RESID 166 (V): -2.521 ----- -1.385 -1.887 -0.655 -0.167 RESID 171 (I): ----- ----- 0.613 -0.977 -0.333 ----- RESID 172 (D): 4.026 ----- 0.115 -0.909 0.342 0.144 RESID 173 (T): 3.278 ----- 0.811 1.498 -0.285 0.427 RESID 174 (K): -0.058 ----- 0.952 1.207 0.518 -0.404 RESID 175 (A): 0.713 ----- 1.943 0.961 -0.688 0.328 RESID 176 (S): -0.981 ----- 1.191 -0.038 -0.165 -0.205 RESID 177 (I): -1.837 ----- -0.341 0.313 -0.343 -0.393 RESID 178 (N): 1.812 ----- 4.290 1.645 2.299 -0.918 RESID 180 (P): ----- ----- 1.170 1.574 -0.553 ----- RESID 181 (S): -3.182 ----- 0.188 -0.070 0.526 -0.708 RESID 182 (A): 3.120 ----- 0.158 0.744 0.275 -0.306 RESID 183 (L): 0.458 ----- 1.685 1.413 -1.908 -0.198 RESID 184 (G): 1.027 ----- 1.184 1.427 ----- 0.095 RESID 185 (V): -0.590 ----- 1.012 0.582 1.232 -0.603 RESID 186 (N): -3.676 ----- -0.330 0.161 -0.182 -0.091 RESID 187 (K): -0.821 ----- 0.120 -0.137 1.510 -0.249 RESID 188 (T): -2.374 ----- 0.620 0.855 -0.184 0.133 RESID 189 (K): 1.449 ----- 0.300 0.683 0.070 -0.319 RESID 190 (V): -1.929 ----- -0.333 -0.431 0.196 -0.588 RESID 191 (D): 5.376 ----- 0.040 0.131 -0.610 0.194 RESID 192 (V): -2.238 ----- 1.082 -1.871 2.568 -0.246 RESID 193 (D): 2.596 ----- 0.237 0.353 -1.190 0.119 RESID 194 (V): 2.225 ----- 0.621 0.737 -2.405 0.056 RESID 195 (D): 0.072 ----- -0.605 -1.226 -0.485 -0.079 RESID 198 (V): ----- ----- 0.072 1.558 3.890 ----- RESID 199 (Y): 3.323 ----- 0.776 0.677 0.484 1.156 RESID 200 (M): 4.009 ----- -0.713 -0.567 0.748 0.889 RESID 201 (I): 1.916 ----- -0.858 0.507 0.506 -0.121 RESID 202 (G): 0.977 ----- -1.182 1.436 ----- 1.245 RESID 203 (F): -0.315 ----- -0.787 0.029 1.791 0.496 RESID 204 (G): -0.976 ----- -0.478 2.308 ----- 0.271 RESID 205 (Y): 3.157 ----- -0.618 -0.002 1.526 0.439 RESID 206 (K): -0.943 ----- -0.964 -0.797 0.744 0.208 RESID 207 (F): -1.185 ----- 0.381 1.009 0.338 1.140 RESID 208 (L): 0.125 ----- 0.264 0.362 1.239 0.316 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 180 Average Difference: -0.095 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 192 Average Difference: 0.016 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 193 Average Difference: -0.161 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 170 Average Difference: -0.346 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 180 Average Difference: -0.099 +/- 0.519 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): C 175.310 175.310 173.833 1.477 RESID 3 (K): N 122.080 122.080 122.508 -0.428 RESID 3 (K): C 173.490 173.490 174.385 -0.895 RESID 3 (K): CA 55.050 55.050 54.872 0.178 RESID 3 (K): CB 35.380 35.380 36.078 -0.698 RESID 3 (K): H 8.620 8.620 8.307 0.313 RESID 4 (A): N 120.860 120.860 121.547 -0.687 RESID 4 (A): C 178.190 178.190 177.978 0.212 RESID 4 (A): CA 53.480 53.480 52.825 0.655 RESID 4 (A): CB 18.140 18.140 18.514 -0.374 RESID 4 (A): H 8.580 8.580 8.214 0.366 RESID 5 (G): N 112.890 112.890 111.880 1.010 RESID 5 (G): C 173.830 173.830 173.837 -0.007 RESID 5 (G): CA 44.880 44.880 44.803 0.076 RESID 5 (G): H 9.210 9.210 8.650 0.560 RESID 6 (D): N 121.590 121.590 120.845 0.745 RESID 6 (D): C 174.380 174.380 174.811 -0.431 RESID 6 (D): CA 55.790 55.790 53.226 2.564 RESID 6 (D): CB 41.760 41.760 42.845 -1.085 RESID 6 (D): H 7.620 7.620 7.698 -0.078 RESID 7 (F): N 120.860 120.860 114.005 6.855 RESID 7 (F): C 174.050 174.050 173.304 0.746 RESID 7 (F): CA 56.110 56.110 55.917 0.193 RESID 7 (F): CB 42.550 42.550 41.958 0.592 RESID 7 (F): H 8.250 8.250 8.073 0.177 RESID 8 (I): N 127.950 127.950 119.142 8.808 RESID 8 (I): C 174.000 174.000 174.872 -0.872 RESID 8 (I): CA 61.160 61.160 59.917 1.243 RESID 8 (I): CB 42.660 42.660 42.025 0.635 RESID 8 (I): H 9.230 9.230 8.583 0.647 RESID 9 (I): N 125.380 125.380 124.950 0.430 RESID 9 (I): C 173.630 173.630 174.895 -1.265 RESID 9 (I): CA 59.600 59.600 60.711 -1.111 RESID 9 (I): CB 41.180 41.180 38.824 2.356 RESID 9 (I): H 8.580 8.580 8.437 0.143 RESID 10 (R): N 124.950 124.950 126.986 -2.036 RESID 10 (R): C 175.030 175.030 175.859 -0.829 RESID 10 (R): CA 53.920 53.920 53.902 0.018 RESID 10 (R): CB 31.880 31.880 32.703 -0.823 RESID 10 (R): H 9.230 9.230 8.555 0.675 RESID 11 (G): N 105.650 105.650 106.628 -0.978 RESID 11 (G): C 172.090 172.090 171.924 0.166 RESID 11 (G): CA 44.460 44.460 45.441 -0.981 RESID 11 (G): H 8.780 8.780 8.297 0.483 RESID 12 (G): N 107.800 107.800 110.622 -2.822 RESID 12 (G): C 171.460 171.460 171.717 -0.257 RESID 12 (G): CA 46.630 46.630 44.336 2.294 RESID 12 (G): H 8.510 8.510 7.754 0.756 RESID 13 (F): N 119.900 119.900 118.419 1.481 RESID 13 (F): C 174.190 174.190 173.610 0.580 RESID 13 (F): CA 56.340 56.340 56.709 -0.369 RESID 13 (F): CB 41.090 41.090 44.033 -2.943 RESID 13 (F): H 8.610 8.610 8.613 -0.003 RESID 14 (A): N 128.030 128.030 123.302 4.728 RESID 14 (A): C 176.560 176.560 176.706 -0.146 RESID 14 (A): CA 49.940 49.940 50.844 -0.904 RESID 14 (A): CB 20.360 20.360 22.383 -2.022 RESID 14 (A): H 9.220 9.220 8.834 0.387 RESID 15 (T): N 118.620 118.620 115.925 2.695 RESID 15 (T): CA 61.440 61.440 61.149 0.291 RESID 15 (T): CB 71.370 71.370 69.782 1.587 RESID 15 (T): H 9.220 9.220 8.361 0.859 RESID 18 (P): C 176.690 176.690 176.832 -0.142 RESID 18 (P): CA 63.610 63.610 64.140 -0.530 RESID 18 (P): CB 32.440 32.440 32.060 0.380 RESID 19 (D): N 120.320 120.320 115.587 4.733 RESID 19 (D): C 175.950 175.950 175.503 0.447 RESID 19 (D): CA 54.710 54.710 53.448 1.262 RESID 19 (D): CB 41.450 41.450 42.422 -0.972 RESID 19 (D): H 8.330 8.330 7.598 0.732 RESID 20 (D): N 121.990 121.990 119.408 2.582 RESID 20 (D): C 176.760 176.760 176.454 0.306 RESID 20 (D): CA 54.470 54.470 55.660 -1.190 RESID 20 (D): CB 41.310 41.310 41.705 -0.395 RESID 20 (D): H 8.240 8.240 8.560 -0.320 RESID 21 (S): N 117.050 117.050 113.768 3.282 RESID 21 (S): C 175.170 175.170 173.944 1.226 RESID 21 (S): CA 59.490 59.490 58.471 1.020 RESID 21 (S): CB 64.080 64.080 64.560 -0.480 RESID 21 (S): H 8.360 8.360 8.334 0.026 RESID 22 (S): N 117.820 117.820 114.664 3.156 RESID 22 (S): C 174.940 174.940 173.003 1.937 RESID 22 (S): CA 59.160 59.160 58.939 0.221 RESID 22 (S): CB 64.110 64.110 62.478 1.632 RESID 22 (S): H 8.310 8.310 8.540 -0.230 RESID 23 (S): N 117.660 117.660 115.629 2.031 RESID 23 (S): C 174.340 174.340 174.815 -0.475 RESID 23 (S): CA 59.050 59.050 58.431 0.619 RESID 23 (S): CB 64.210 64.210 63.926 0.284 RESID 23 (S): H 8.120 8.120 7.848 0.272 RESID 24 (D): N 122.590 122.590 126.036 -3.446 RESID 24 (D): C 176.250 176.250 175.098 1.152 RESID 24 (D): CA 54.910 54.910 54.018 0.892 RESID 24 (D): CB 41.270 41.270 40.572 0.698 RESID 24 (D): H 8.230 8.230 8.616 -0.386 RESID 25 (I): N 120.650 120.650 121.961 -1.311 RESID 25 (I): C 176.190 176.190 174.849 1.341 RESID 25 (I): CA 61.880 61.880 60.306 1.574 RESID 25 (I): CB 38.730 38.730 40.094 -1.365 RESID 25 (I): H 7.860 7.860 7.745 0.115 RESID 26 (K): N 124.420 124.420 126.414 -1.994 RESID 26 (K): C 176.640 176.640 174.844 1.796 RESID 26 (K): CA 56.520 56.520 56.042 0.478 RESID 26 (K): CB 32.890 32.890 33.336 -0.446 RESID 26 (K): H 8.140 8.140 8.421 -0.281 RESID 27 (L): N 123.120 123.120 123.134 -0.014 RESID 27 (L): C 177.110 177.110 176.144 0.966 RESID 27 (L): CA 55.590 55.590 54.245 1.345 RESID 27 (L): CB 42.500 42.500 43.849 -1.349 RESID 27 (L): H 8.080 8.080 8.308 -0.228 RESID 28 (D): N 120.850 120.850 121.849 -0.999 RESID 28 (D): C 176.960 176.960 176.690 0.270 RESID 28 (D): CA 54.800 54.800 54.260 0.540 RESID 28 (D): CB 41.380 41.380 41.878 -0.498 RESID 28 (D): H 8.180 8.180 8.586 -0.406 RESID 29 (G): N 109.800 109.800 110.043 -0.243 RESID 29 (G): C 174.370 174.370 174.178 0.192 RESID 29 (G): CA 46.150 46.150 45.050 1.101 RESID 29 (G): H 8.230 8.230 8.502 -0.272 RESID 30 (A): N 123.880 123.880 121.143 2.737 RESID 30 (A): C 178.040 178.040 176.523 1.517 RESID 30 (A): CA 53.140 53.140 51.889 1.251 RESID 30 (A): CB 19.350 19.350 20.747 -1.397 RESID 30 (A): H 8.040 8.040 8.046 -0.006 RESID 31 (K): N 119.800 119.800 120.923 -1.123 RESID 31 (K): C 176.770 176.770 175.095 1.675 RESID 31 (K): CA 56.870 56.870 55.646 1.224 RESID 31 (K): CB 32.980 32.980 35.037 -2.057 RESID 31 (K): H 8.060 8.060 8.235 -0.175 RESID 32 (Q): N 120.930 120.930 121.139 -0.209 RESID 32 (Q): C 176.000 176.000 174.883 1.117 RESID 32 (Q): CA 56.280 56.280 55.708 0.572 RESID 32 (Q): CB 29.580 29.580 29.404 0.176 RESID 32 (Q): H 8.170 8.170 8.593 -0.423 RESID 33 (R): N 122.370 122.370 119.822 2.548 RESID 33 (R): C 176.820 176.820 175.663 1.157 RESID 33 (R): CA 56.680 56.680 56.400 0.280 RESID 33 (R): CB 31.040 31.040 30.228 0.812 RESID 33 (R): H 8.270 8.270 8.552 -0.282 RESID 34 (G): N 110.210 110.210 106.345 3.865 RESID 34 (G): C 174.280 174.280 173.311 0.969 RESID 34 (G): CA 45.770 45.770 44.832 0.938 RESID 34 (G): H 8.360 8.360 8.388 -0.028 RESID 35 (T): N 114.100 114.100 114.163 -0.063 RESID 35 (T): C 174.550 174.550 174.778 -0.228 RESID 35 (T): CA 62.140 62.140 62.480 -0.340 RESID 35 (T): CB 70.330 70.330 69.265 1.065 RESID 35 (T): H 7.970 7.970 8.065 -0.095 RESID 36 (K): N 123.850 123.850 123.458 0.392 RESID 36 (K): C 176.040 176.040 175.769 0.271 RESID 36 (K): CA 56.600 56.600 56.105 0.495 RESID 36 (K): CB 33.280 33.280 32.943 0.337 RESID 36 (K): H 8.230 8.230 8.651 -0.421 RESID 37 (A): N 125.650 125.650 123.912 1.738 RESID 37 (A): C 177.570 177.570 176.693 0.877 RESID 37 (A): CA 52.860 52.860 51.736 1.124 RESID 37 (A): CB 19.610 19.610 18.534 1.076 RESID 37 (A): H 8.290 8.290 7.738 0.552 RESID 38 (T): N 113.350 113.350 111.383 1.967 RESID 38 (T): C 174.540 174.540 173.699 0.841 RESID 38 (T): CA 62.010 62.010 62.598 -0.588 RESID 38 (T): CB 70.350 70.350 68.760 1.591 RESID 38 (T): H 7.970 7.970 7.600 0.370 RESID 39 (V): N 120.790 120.790 114.988 5.802 RESID 39 (V): C 175.620 175.620 175.433 0.187 RESID 39 (V): CA 62.470 62.470 62.544 -0.074 RESID 39 (V): CB 32.940 32.940 32.358 0.582 RESID 39 (V): H 8.020 8.020 8.113 -0.093 RESID 40 (D): N 123.690 123.690 120.884 2.806 RESID 40 (D): C 176.190 176.190 175.621 0.569 RESID 40 (D): CA 54.780 54.780 55.103 -0.323 RESID 40 (D): CB 41.590 41.590 40.830 0.760 RESID 40 (D): H 8.310 8.310 8.289 0.021 RESID 41 (S): N 115.470 115.470 116.431 -0.961 RESID 41 (S): C 174.170 174.170 174.584 -0.414 RESID 41 (S): CA 59.000 59.000 60.312 -1.312 RESID 41 (S): CB 64.420 64.420 63.173 1.247 RESID 41 (S): H 8.130 8.130 8.472 -0.342 RESID 42 (D): N 122.430 122.430 118.275 4.155 RESID 42 (D): C 175.740 175.740 174.636 1.104 RESID 42 (D): CA 54.780 54.780 55.350 -0.570 RESID 42 (D): CB 41.620 41.620 40.369 1.251 RESID 42 (D): H 8.410 8.410 8.385 0.025 RESID 43 (T): N 117.580 117.580 109.361 8.219 RESID 43 (T): C 173.630 173.630 173.688 -0.058 RESID 43 (T): CA 63.120 63.120 61.024 2.096 RESID 43 (T): CB 70.650 70.650 70.033 0.617 RESID 43 (T): H 8.010 8.010 7.681 0.329 RESID 44 (Q): N 125.420 125.420 123.729 1.691 RESID 44 (Q): C 174.080 174.080 174.375 -0.295 RESID 44 (Q): CA 55.110 55.110 54.260 0.850 RESID 44 (Q): CB 31.570 31.570 31.100 0.470 RESID 44 (Q): H 9.260 9.260 8.413 0.847 RESID 45 (L): N 124.190 124.190 126.301 -2.111 RESID 45 (L): C 175.970 175.970 176.599 -0.629 RESID 45 (L): CA 54.690 54.690 54.299 0.391 RESID 45 (L): CB 42.270 42.270 42.803 -0.533 RESID 45 (L): H 8.550 8.550 8.359 0.191 RESID 46 (G): N 113.310 113.310 113.884 -0.574 RESID 46 (G): C 171.180 171.180 172.711 -1.531 RESID 46 (G): CA 44.400 44.400 44.513 -0.113 RESID 46 (G): H 8.810 8.810 8.388 0.422 RESID 47 (L): N 123.890 123.890 125.883 -1.993 RESID 47 (L): C 175.400 175.400 174.925 0.475 RESID 47 (L): CA 53.750 53.750 53.812 -0.062 RESID 47 (L): CB 46.800 46.800 45.949 0.851 RESID 47 (L): H 8.590 8.590 8.764 -0.174 RESID 48 (T): N 111.210 111.210 119.575 -8.365 RESID 48 (T): C 172.520 172.520 172.997 -0.477 RESID 48 (T): CA 58.950 58.950 61.181 -2.231 RESID 48 (T): CB 72.360 72.360 71.866 0.494 RESID 48 (T): H 8.620 8.620 7.821 0.799 RESID 49 (F): N 118.810 118.810 125.474 -6.664 RESID 49 (F): C 174.700 174.700 175.814 -1.114 RESID 49 (F): CA 55.080 55.080 56.674 -1.594 RESID 49 (F): CB 42.360 42.360 41.140 1.220 RESID 49 (F): H 8.410 8.410 8.315 0.095 RESID 50 (T): N 121.230 121.230 120.602 0.628 RESID 50 (T): C 173.250 173.250 173.893 -0.643 RESID 50 (T): CA 62.740 62.740 61.443 1.297 RESID 50 (T): CB 73.740 73.740 70.786 2.954 RESID 50 (T): H 9.330 9.330 9.181 0.149 RESID 51 (Y): N 126.010 126.010 127.561 -1.551 RESID 51 (Y): C 174.850 174.850 174.348 0.502 RESID 51 (Y): CA 56.240 56.240 56.771 -0.531 RESID 51 (Y): CB 41.630 41.630 40.664 0.966 RESID 51 (Y): H 9.150 9.150 8.697 0.453 RESID 52 (M): N 127.390 127.390 126.938 0.452 RESID 52 (M): C 174.490 174.490 174.252 0.238 RESID 52 (M): CA 52.450 52.450 56.460 -4.010 RESID 52 (M): CB 28.590 28.590 33.483 -4.893 RESID 52 (M): H 7.950 7.950 8.969 -1.019 RESID 53 (F): N 123.830 123.830 127.563 -3.733 RESID 53 (F): C 173.720 173.720 173.566 0.154 RESID 53 (F): CA 57.110 57.110 56.359 0.750 RESID 53 (F): CB 39.420 39.420 41.185 -1.765 RESID 53 (F): H 7.720 7.720 8.229 -0.509 RESID 54 (A): N 125.650 125.650 129.181 -3.531 RESID 54 (A): C 175.020 175.020 176.074 -1.054 RESID 54 (A): CA 50.740 50.740 52.955 -2.215 RESID 54 (A): CB 22.700 22.700 18.616 4.084 RESID 54 (A): H 8.360 8.360 8.087 0.273 RESID 55 (D): N 118.790 118.790 120.780 -1.990 RESID 55 (D): C 174.780 174.780 175.861 -1.081 RESID 55 (D): CA 58.590 58.590 54.648 3.942 RESID 55 (D): CB 40.430 40.430 40.364 0.066 RESID 55 (D): H 8.590 8.590 8.559 0.031 RESID 56 (K): N 106.200 106.200 117.624 -11.424 RESID 56 (K): C 174.940 174.940 175.290 -0.350 RESID 56 (K): CA 55.260 55.260 56.698 -1.438 RESID 56 (K): CB 34.510 34.510 35.155 -0.645 RESID 56 (K): H 7.260 7.260 7.296 -0.036 RESID 57 (W): N 115.680 115.680 121.306 -5.626 RESID 57 (W): C 173.940 173.940 175.635 -1.695 RESID 57 (W): CA 55.410 55.410 56.751 -1.341 RESID 57 (W): CB 34.470 34.470 31.186 3.284 RESID 57 (W): H 6.570 6.570 8.083 -1.513 RESID 58 (G): N 107.610 107.610 108.124 -0.514 RESID 58 (G): C 172.730 172.730 171.975 0.755 RESID 58 (G): CA 45.050 45.050 45.584 -0.534 RESID 58 (G): H 9.260 9.260 8.378 0.882 RESID 59 (V): N 118.130 118.130 122.893 -4.763 RESID 59 (V): C 173.000 173.000 174.112 -1.112 RESID 59 (V): CA 59.950 59.950 61.700 -1.750 RESID 59 (V): CB 35.170 35.170 34.863 0.307 RESID 59 (V): H 9.030 9.030 8.279 0.751 RESID 60 (E): N 127.900 127.900 126.728 1.172 RESID 60 (E): C 174.470 174.470 174.582 -0.112 RESID 60 (E): CA 52.940 52.940 54.838 -1.898 RESID 60 (E): CB 35.100 35.100 33.161 1.939 RESID 60 (E): H 9.440 9.440 8.572 0.868 RESID 61 (L): N 127.410 127.410 125.631 1.779 RESID 61 (L): C 174.950 174.950 175.836 -0.886 RESID 61 (L): CA 53.390 53.390 53.434 -0.044 RESID 61 (L): CB 45.980 45.980 44.665 1.315 RESID 61 (L): H 8.740 8.740 8.499 0.241 RESID 62 (V): N 125.750 125.750 120.344 5.406 RESID 62 (V): C 173.960 173.960 174.306 -0.346 RESID 62 (V): CA 61.350 61.350 61.158 0.192 RESID 62 (V): CB 34.740 34.740 33.885 0.855 RESID 62 (V): H 8.790 8.790 7.855 0.935 RESID 63 (A): N 127.230 127.230 128.779 -1.549 RESID 63 (A): C 173.930 173.930 175.015 -1.085 RESID 63 (A): CA 51.140 51.140 51.371 -0.231 RESID 63 (A): CB 22.500 22.500 22.297 0.203 RESID 63 (A): H 8.740 8.740 8.711 0.029 RESID 64 (A): N 120.410 120.410 124.848 -4.438 RESID 64 (A): C 176.770 176.770 176.705 0.065 RESID 64 (A): CA 51.420 51.420 50.435 0.985 RESID 64 (A): CB 22.590 22.590 22.082 0.508 RESID 64 (A): H 8.290 8.290 8.209 0.081 RESID 65 (T): N 116.130 116.130 112.159 3.971 RESID 65 (T): C 171.220 171.220 172.837 -1.617 RESID 65 (T): CA 58.860 58.860 58.836 0.024 RESID 65 (T): CB 72.020 72.020 68.129 3.891 RESID 65 (T): H 8.760 8.760 8.417 0.343 RESID 66 (P): C 176.720 176.720 176.512 0.208 RESID 66 (P): CA 63.610 63.610 62.691 0.919 RESID 66 (P): CB 32.550 32.550 32.517 0.033 RESID 67 (F): N 120.360 120.360 120.239 0.121 RESID 67 (F): C 175.480 175.480 175.430 0.050 RESID 67 (F): CA 58.840 58.840 57.904 0.936 RESID 67 (F): CB 40.170 40.170 41.252 -1.081 RESID 67 (F): H 8.590 8.590 8.476 0.114 RESID 68 (N): N 119.030 119.030 120.342 -1.312 RESID 68 (N): C 174.740 174.740 174.327 0.413 RESID 68 (N): CA 53.430 53.430 52.977 0.453 RESID 68 (N): CB 39.420 39.420 39.566 -0.145 RESID 68 (N): H 8.340 8.340 8.437 -0.097 RESID 69 (H): N 119.590 119.590 119.329 0.261 RESID 69 (H): C 174.370 174.370 174.214 0.156 RESID 69 (H): CA 55.950 55.950 56.054 -0.104 RESID 69 (H): CB 29.960 29.960 30.142 -0.182 RESID 69 (H): H 8.350 8.350 8.117 0.233 RESID 70 (Q): N 121.980 121.980 124.001 -2.021 RESID 70 (Q): C 175.740 175.740 175.775 -0.035 RESID 70 (Q): CA 56.340 56.340 56.687 -0.347 RESID 70 (Q): CB 29.660 29.660 29.904 -0.244 RESID 70 (Q): H 8.350 8.350 8.338 0.012 RESID 71 (V): N 120.530 120.530 118.622 1.908 RESID 71 (V): C 175.500 175.500 175.101 0.399 RESID 71 (V): CA 62.540 62.540 62.538 0.002 RESID 71 (V): CB 33.090 33.090 32.385 0.705 RESID 71 (V): H 8.020 8.020 8.335 -0.315 RESID 72 (D): N 123.910 123.910 121.908 2.002 RESID 72 (D): C 176.300 176.300 175.860 0.440 RESID 72 (D): CA 54.340 54.340 54.053 0.287 RESID 72 (D): CB 41.480 41.480 41.967 -0.487 RESID 72 (D): H 8.280 8.280 8.206 0.074 RESID 73 (V): N 120.580 120.580 120.255 0.325 RESID 73 (V): C 176.350 176.350 174.714 1.636 RESID 73 (V): CA 62.970 62.970 62.482 0.488 RESID 73 (V): CB 32.550 32.550 32.377 0.173 RESID 73 (V): H 7.960 7.960 8.305 -0.345 RESID 74 (K): N 123.620 123.620 126.215 -2.595 RESID 74 (K): C 177.130 177.130 175.863 1.267 RESID 74 (K): CA 57.060 57.060 56.312 0.748 RESID 74 (K): CB 32.860 32.860 34.373 -1.513 RESID 74 (K): H 8.230 8.230 8.222 0.008 RESID 75 (G): N 109.370 109.370 112.355 -2.985 RESID 75 (G): C 174.030 174.030 174.190 -0.160 RESID 75 (G): CA 45.800 45.800 45.130 0.670 RESID 75 (G): H 8.160 8.160 8.384 -0.224 RESID 76 (L): N 121.660 121.660 121.394 0.266 RESID 76 (L): C 177.410 177.410 177.089 0.321 RESID 76 (L): CA 55.410 55.410 55.743 -0.333 RESID 76 (L): CB 42.790 42.790 42.476 0.314 RESID 76 (L): H 8.030 8.030 7.824 0.206 RESID 77 (G): N 109.330 109.330 107.202 2.128 RESID 77 (G): C 171.800 171.800 173.213 -1.413 RESID 77 (G): CA 44.990 44.990 44.367 0.623 RESID 77 (G): H 8.100 8.100 7.928 0.172 RESID 78 (P): C 177.740 177.740 177.299 0.441 RESID 78 (P): CA 63.890 63.890 63.878 0.012 RESID 78 (P): CB 32.170 32.170 32.202 -0.032 RESID 79 (G): N 109.530 109.530 104.399 5.131 RESID 79 (G): C 174.460 174.460 172.472 1.988 RESID 79 (G): CA 45.780 45.780 44.703 1.077 RESID 79 (G): H 8.410 8.410 7.684 0.726 RESID 80 (L): N 121.880 121.880 121.548 0.332 RESID 80 (L): C 177.100 177.100 176.525 0.575 RESID 80 (L): CA 55.720 55.720 54.906 0.814 RESID 80 (L): CB 42.580 42.580 42.507 0.073 RESID 80 (L): H 8.010 8.010 8.250 -0.240 RESID 81 (D): N 119.990 119.990 122.931 -2.941 RESID 81 (D): C 176.880 176.880 176.287 0.593 RESID 81 (D): CA 54.770 54.770 53.597 1.173 RESID 81 (D): CB 41.390 41.390 43.588 -2.198 RESID 81 (D): H 8.220 8.220 8.710 -0.490 RESID 82 (G): N 109.270 109.270 108.883 0.387 RESID 82 (G): C 174.190 174.190 174.387 -0.197 RESID 82 (G): CA 45.990 45.990 45.270 0.720 RESID 82 (G): H 8.170 8.170 8.240 -0.070 RESID 83 (K): N 121.000 121.000 120.173 0.827 RESID 83 (K): C 176.610 176.610 177.530 -0.920 RESID 83 (K): CA 56.620 56.620 57.895 -1.275 RESID 83 (K): CB 33.020 33.020 32.816 0.204 RESID 83 (K): H 7.970 7.970 7.972 -0.002 RESID 84 (L): N 123.120 123.120 118.760 4.360 RESID 84 (L): C 176.920 176.920 176.057 0.863 RESID 84 (L): CA 55.550 55.550 55.294 0.256 RESID 84 (L): CB 42.430 42.430 42.753 -0.323 RESID 84 (L): H 8.130 8.130 8.150 -0.020 RESID 85 (A): N 123.930 123.930 121.368 2.562 RESID 85 (A): C 177.060 177.060 177.279 -0.219 RESID 85 (A): CA 52.790 52.790 52.435 0.355 RESID 85 (A): CB 19.670 19.670 18.453 1.217 RESID 85 (A): H 8.040 8.040 7.713 0.327 RESID 86 (D): N 119.760 119.760 119.054 0.706 RESID 86 (D): C 175.820 175.820 175.999 -0.179 RESID 86 (D): CA 54.520 54.520 54.499 0.021 RESID 86 (D): CB 41.390 41.390 41.719 -0.330 RESID 86 (D): H 8.110 8.110 8.967 -0.857 RESID 87 (I): N 120.620 120.620 118.018 2.602 RESID 87 (I): C 175.740 175.740 174.364 1.376 RESID 87 (I): CA 61.160 61.160 61.931 -0.771 RESID 87 (I): CB 39.260 39.260 39.000 0.260 RESID 87 (I): H 7.800 7.800 8.138 -0.338 RESID 88 (K): N 125.820 125.820 126.533 -0.713 RESID 88 (K): C 175.340 175.340 176.223 -0.883 RESID 88 (K): CA 56.300 56.300 56.607 -0.307 RESID 88 (K): CB 32.900 32.900 32.980 -0.080 RESID 88 (K): H 8.250 8.250 8.640 -0.390 RESID 89 (Q): N 121.750 121.750 120.325 1.425 RESID 89 (Q): C 175.000 175.000 174.987 0.013 RESID 89 (Q): CA 55.210 55.210 55.141 0.069 RESID 89 (Q): CB 30.570 30.570 28.464 2.106 RESID 89 (Q): H 8.000 8.000 8.154 -0.154 RESID 90 (L): N 126.660 126.660 127.641 -0.981 RESID 90 (L): C 174.240 174.240 175.576 -1.336 RESID 90 (L): CA 52.720 52.720 53.855 -1.135 RESID 90 (L): CB 42.350 42.350 42.526 -0.176 RESID 90 (L): H 8.630 8.630 8.270 0.360 RESID 92 (P): C 173.900 173.900 176.868 -2.968 RESID 92 (P): CA 63.320 63.320 62.416 0.904 RESID 92 (P): CB 31.920 31.920 32.617 -0.697 RESID 93 (T): N 119.770 119.770 119.131 0.639 RESID 93 (T): C 171.360 171.360 174.033 -2.673 RESID 93 (T): CA 62.610 62.610 63.217 -0.607 RESID 93 (T): CB 72.680 72.680 69.382 3.298 RESID 93 (T): H 8.290 8.290 8.497 -0.207 RESID 94 (L): N 128.880 128.880 127.541 1.339 RESID 94 (L): C 175.130 175.130 175.241 -0.111 RESID 94 (L): CA 53.520 53.520 54.830 -1.310 RESID 94 (L): CB 46.140 46.140 42.876 3.264 RESID 94 (L): H 8.680 8.680 8.806 -0.126 RESID 95 (L): N 123.630 123.630 123.046 0.584 RESID 95 (L): C 175.540 175.540 174.899 0.641 RESID 95 (L): CA 55.190 55.190 53.762 1.428 RESID 95 (L): CB 45.300 45.300 46.641 -1.341 RESID 95 (L): H 9.580 9.580 8.134 1.446 RESID 96 (L): N 123.150 123.150 123.960 -0.810 RESID 96 (L): C 174.960 174.960 175.642 -0.682 RESID 96 (L): CA 54.420 54.420 53.757 0.663 RESID 96 (L): CB 44.560 44.560 43.495 1.065 RESID 96 (L): H 8.770 8.770 9.280 -0.510 RESID 97 (Q): N 121.290 121.290 123.054 -1.764 RESID 97 (Q): C 174.380 174.380 175.004 -0.624 RESID 97 (Q): CA 54.740 54.740 54.662 0.078 RESID 97 (Q): CB 36.600 36.600 31.160 5.439 RESID 97 (Q): H 9.480 9.480 9.035 0.445 RESID 98 (Y): N 122.250 122.250 123.138 -0.888 RESID 98 (Y): C 173.460 173.460 175.506 -2.046 RESID 98 (Y): CA 55.160 55.160 55.928 -0.768 RESID 98 (Y): CB 42.420 42.420 42.353 0.067 RESID 98 (Y): H 9.010 9.010 9.345 -0.335 RESID 99 (Y): N 126.860 126.860 121.371 5.489 RESID 99 (Y): C 175.380 175.380 174.974 0.406 RESID 99 (Y): CA 54.220 54.220 55.816 -1.596 RESID 99 (Y): CB 38.890 38.890 38.009 0.881 RESID 99 (Y): H 8.300 8.300 8.507 -0.207 RESID 100 (P): C 178.330 178.330 177.030 1.300 RESID 100 (P): CA 64.750 64.750 65.394 -0.644 RESID 100 (P): CB 32.130 32.130 31.940 0.190 RESID 101 (M): N 114.520 114.520 116.697 -2.177 RESID 101 (M): C 178.240 178.240 175.647 2.593 RESID 101 (M): CA 53.500 53.500 54.427 -0.927 RESID 101 (M): CB 30.160 30.160 32.301 -2.141 RESID 101 (M): H 9.390 9.390 8.031 1.359 RESID 102 (G): N 117.500 117.500 109.124 8.376 RESID 102 (G): C 175.690 175.690 174.385 1.305 RESID 102 (G): CA 46.760 46.760 46.201 0.559 RESID 102 (G): H 8.640 8.640 7.782 0.858 RESID 103 (G): N 111.030 111.030 111.967 -0.937 RESID 103 (G): C 174.070 174.070 173.834 0.236 RESID 103 (G): CA 46.140 46.140 44.889 1.252 RESID 103 (G): H 9.390 9.390 7.872 1.518 RESID 104 (T): N 109.290 109.290 112.981 -3.691 RESID 104 (T): C 174.290 174.290 174.078 0.212 RESID 104 (T): CA 60.900 60.900 59.948 0.952 RESID 104 (T): CB 72.070 72.070 70.283 1.787 RESID 104 (T): H 7.290 7.290 7.500 -0.210 RESID 105 (N): C 175.050 175.050 174.540 0.510 RESID 105 (N): CA 52.880 52.880 52.777 0.103 RESID 105 (N): CB 38.260 38.260 38.211 0.049 RESID 106 (S): N 113.000 113.000 117.264 -4.264 RESID 106 (S): C 176.000 176.000 174.145 1.855 RESID 106 (S): CA 58.700 58.700 57.874 0.826 RESID 106 (S): CB 64.540 64.540 64.073 0.467 RESID 106 (S): H 7.450 7.450 7.447 0.003 RESID 107 (A): N 132.220 132.220 128.185 4.035 RESID 107 (A): C 176.610 176.610 177.636 -1.026 RESID 107 (A): CA 54.380 54.380 53.429 0.951 RESID 107 (A): CB 18.690 18.690 19.122 -0.432 RESID 107 (A): H 8.870 8.870 8.229 0.641 RESID 108 (F): N 116.050 116.050 116.121 -0.071 RESID 108 (F): C 174.270 174.270 175.708 -1.438 RESID 108 (F): CA 56.140 56.140 55.913 0.227 RESID 108 (F): CB 40.520 40.520 39.435 1.085 RESID 108 (F): H 7.550 7.550 7.218 0.332 RESID 109 (Q): N 128.260 128.260 122.599 5.661 RESID 109 (Q): C 172.300 172.300 174.294 -1.994 RESID 109 (Q): CA 52.310 52.310 53.318 -1.008 RESID 109 (Q): CB 29.050 29.050 29.580 -0.530 RESID 109 (Q): H 9.060 9.060 8.837 0.223 RESID 110 (P): C 175.020 175.020 176.128 -1.108 RESID 110 (P): CA 61.550 61.550 62.624 -1.074 RESID 110 (P): CB 33.280 33.280 32.937 0.343 RESID 111 (Y): N 115.730 115.730 113.376 2.354 RESID 111 (Y): C 173.850 173.850 174.589 -0.739 RESID 111 (Y): CA 56.470 56.470 56.179 0.291 RESID 111 (Y): CB 38.650 38.650 39.257 -0.607 RESID 111 (Y): H 8.500 8.500 7.603 0.897 RESID 112 (G): N 103.570 103.570 110.129 -6.559 RESID 112 (G): C 172.020 172.020 173.417 -1.397 RESID 112 (G): CA 43.950 43.950 44.740 -0.790 RESID 112 (G): H 8.110 8.110 8.932 -0.822 RESID 113 (G): N 108.510 108.510 111.980 -3.470 RESID 113 (G): C 171.540 171.540 172.029 -0.489 RESID 113 (G): CA 46.120 46.120 43.848 2.272 RESID 113 (G): H 9.080 9.080 9.136 -0.056 RESID 114 (L): N 120.270 120.270 127.105 -6.835 RESID 114 (L): C 175.810 175.810 175.738 0.072 RESID 114 (L): CA 53.920 53.920 53.289 0.631 RESID 114 (L): CB 47.940 47.940 46.378 1.562 RESID 114 (L): H 8.620 8.620 8.855 -0.235 RESID 115 (G): N 110.620 110.620 113.403 -2.783 RESID 115 (G): C 171.560 171.560 173.028 -1.468 RESID 115 (G): CA 46.940 46.940 44.394 2.546 RESID 115 (G): H 9.000 9.000 8.288 0.712 RESID 116 (V): N 113.600 113.600 116.255 -2.655 RESID 116 (V): C 174.120 174.120 174.144 -0.024 RESID 116 (V): CA 58.970 58.970 59.280 -0.310 RESID 116 (V): CB 36.600 36.600 34.685 1.915 RESID 116 (V): H 8.680 8.680 7.837 0.843 RESID 117 (N): N 120.020 120.020 120.827 -0.807 RESID 117 (N): CA 52.190 52.190 53.690 -1.500 RESID 117 (N): CB 42.450 42.450 41.339 1.111 RESID 117 (N): H 8.840 8.840 8.895 -0.055 RESID 119 (T): C 174.350 174.350 174.074 0.276 RESID 119 (T): CA 63.140 63.140 63.023 0.117 RESID 119 (T): CB 70.170 70.170 68.813 1.357 RESID 120 (T): N 114.120 114.120 117.928 -3.808 RESID 120 (T): C 174.220 174.220 173.486 0.734 RESID 120 (T): CA 61.900 61.900 62.328 -0.428 RESID 120 (T): CB 70.140 70.140 69.221 0.919 RESID 120 (T): H 7.570 7.570 8.531 -0.961 RESID 121 (F): N 121.230 121.230 123.255 -2.025 RESID 121 (F): C 174.910 174.910 175.343 -0.433 RESID 121 (F): CA 58.720 58.720 56.427 2.293 RESID 121 (F): CB 40.470 40.470 39.280 1.190 RESID 121 (F): H 7.830 7.830 7.939 -0.109 RESID 122 (F): C 175.070 175.070 175.926 -0.856 RESID 122 (F): CA 57.890 57.890 59.772 -1.882 RESID 122 (F): CB 39.870 39.870 38.388 1.482 RESID 123 (D): N 122.170 122.170 119.625 2.545 RESID 123 (D): C 176.150 176.150 175.641 0.509 RESID 123 (D): CA 54.530 54.530 55.674 -1.144 RESID 123 (D): CB 41.830 41.830 40.529 1.302 RESID 123 (D): H 7.950 7.950 8.717 -0.767 RESID 124 (E): N 122.690 122.690 118.227 4.463 RESID 124 (E): C 176.630 176.630 177.993 -1.363 RESID 124 (E): CA 57.620 57.620 57.441 0.179 RESID 124 (E): CB 30.450 30.450 29.494 0.956 RESID 124 (E): H 8.340 8.340 8.290 0.050 RESID 125 (D): N 121.280 121.280 120.105 1.175 RESID 125 (D): C 176.940 176.940 178.741 -1.801 RESID 125 (D): CA 55.180 55.180 56.678 -1.498 RESID 125 (D): CB 41.220 41.220 40.653 0.567 RESID 125 (D): H 8.310 8.310 8.600 -0.290 RESID 126 (L): N 122.830 122.830 119.855 2.975 RESID 126 (L): C 178.020 178.020 177.826 0.194 RESID 126 (L): CA 56.450 56.450 56.693 -0.243 RESID 126 (L): CB 42.150 42.150 41.162 0.988 RESID 126 (L): H 8.010 8.010 8.441 -0.431 RESID 127 (A): N 122.660 122.660 118.036 4.624 RESID 127 (A): C 178.600 178.600 177.840 0.760 RESID 127 (A): CA 53.780 53.780 53.547 0.233 RESID 127 (A): CB 19.000 19.000 19.067 -0.067 RESID 127 (A): H 8.100 8.100 7.897 0.203 RESID 128 (S): N 113.740 113.740 115.661 -1.921 RESID 128 (S): C 175.010 175.010 173.566 1.444 RESID 128 (S): CA 59.580 59.580 59.350 0.230 RESID 128 (S): CB 63.800 63.800 62.854 0.946 RESID 128 (S): H 7.920 7.920 7.654 0.266 RESID 129 (N): N 120.300 120.300 125.570 -5.270 RESID 129 (N): C 175.590 175.590 175.074 0.516 RESID 129 (N): CA 54.180 54.180 53.622 0.558 RESID 129 (N): CB 38.900 38.900 39.110 -0.210 RESID 129 (N): H 8.120 8.120 8.609 -0.489 RESID 130 (R): N 120.630 120.630 125.337 -4.707 RESID 130 (R): C 176.720 176.720 176.013 0.707 RESID 130 (R): CA 57.240 57.240 56.473 0.767 RESID 130 (R): CB 30.500 30.500 31.397 -0.897 RESID 130 (R): H 8.050 8.050 8.540 -0.490 RESID 131 (K): N 121.150 121.150 121.999 -0.849 RESID 131 (K): C 176.750 176.750 174.910 1.840 RESID 131 (K): CA 57.050 57.050 56.120 0.930 RESID 131 (K): CB 32.870 32.870 31.358 1.512 RESID 131 (K): H 8.020 8.020 8.336 -0.316 RESID 132 (A): N 124.110 124.110 125.644 -1.534 RESID 132 (A): C 177.680 177.680 176.443 1.237 RESID 132 (A): CA 53.070 53.070 52.702 0.368 RESID 132 (A): CB 19.250 19.250 19.983 -0.733 RESID 132 (A): H 8.010 8.010 8.145 -0.135 RESID 133 (Q): N 118.830 118.830 121.196 -2.366 RESID 133 (Q): C 176.380 176.380 176.276 0.104 RESID 133 (Q): CA 56.400 56.400 56.158 0.242 RESID 133 (Q): CB 29.670 29.670 30.425 -0.755 RESID 133 (Q): H 8.070 8.070 8.758 -0.688 RESID 134 (G): N 109.400 109.400 108.070 1.330 RESID 134 (G): C 174.060 174.060 172.979 1.081 RESID 134 (G): CA 45.690 45.690 45.012 0.678 RESID 134 (G): H 8.150 8.150 8.030 0.120 RESID 135 (F): N 120.480 120.480 121.068 -0.588 RESID 135 (F): C 176.000 176.000 175.389 0.611 RESID 135 (F): CA 58.370 58.370 57.372 0.998 RESID 135 (F): CB 39.710 39.710 41.333 -1.623 RESID 135 (F): H 8.060 8.060 8.058 0.002 RESID 136 (S): N 116.740 116.740 119.438 -2.698 RESID 136 (S): C 174.620 174.620 173.644 0.976 RESID 136 (S): CA 58.870 58.870 58.184 0.686 RESID 136 (S): CB 64.200 64.200 63.795 0.405 RESID 136 (S): H 8.160 8.160 8.797 -0.637 RESID 137 (S): N 117.650 117.650 119.063 -1.413 RESID 137 (S): C 174.410 174.410 174.866 -0.456 RESID 137 (S): CA 58.880 58.880 57.913 0.967 RESID 137 (S): CB 64.140 64.140 63.912 0.228 RESID 137 (S): H 8.140 8.140 8.541 -0.401 RESID 138 (M): N 121.980 121.980 126.208 -4.228 RESID 138 (M): C 175.680 175.680 177.216 -1.536 RESID 138 (M): CA 56.180 56.180 56.844 -0.664 RESID 138 (M): CB 33.240 33.240 32.680 0.560 RESID 138 (M): H 8.110 8.110 8.550 -0.440 RESID 139 (K): N 122.110 122.110 118.169 3.941 RESID 139 (K): C 176.220 176.220 175.705 0.515 RESID 139 (K): CA 56.370 56.370 56.223 0.147 RESID 139 (K): CB 33.220 33.220 32.321 0.899 RESID 139 (K): H 8.140 8.140 8.208 -0.068 RESID 140 (L): N 123.860 123.860 117.978 5.882 RESID 140 (L): C 177.100 177.100 176.871 0.229 RESID 140 (L): CA 55.710 55.710 56.782 -1.072 RESID 140 (L): CB 42.460 42.460 41.637 0.823 RESID 140 (L): H 8.140 8.140 7.734 0.406 RESID 141 (Q): N 120.350 120.350 116.745 3.605 RESID 141 (Q): C 175.170 175.170 174.303 0.867 RESID 141 (Q): CA 56.200 56.200 57.102 -0.902 RESID 141 (Q): CB 29.950 29.950 28.314 1.636 RESID 141 (Q): H 8.210 8.210 8.555 -0.345 RESID 142 (D): N 120.950 120.950 118.034 2.916 RESID 142 (D): C 175.840 175.840 174.671 1.169 RESID 142 (D): CA 54.700 54.700 53.434 1.266 RESID 142 (D): CB 41.760 41.760 41.376 0.384 RESID 142 (D): H 8.120 8.120 8.247 -0.127 RESID 143 (S): N 114.880 114.880 115.710 -0.830 RESID 143 (S): C 173.290 173.290 174.489 -1.199 RESID 143 (S): CA 58.450 58.450 57.023 1.427 RESID 143 (S): CB 64.760 64.760 64.044 0.716 RESID 143 (S): H 7.960 7.960 7.716 0.244 RESID 144 (W): N 123.110 123.110 124.647 -1.537 RESID 144 (W): C 175.880 175.880 175.959 -0.079 RESID 144 (W): CA 56.420 56.420 56.811 -0.391 RESID 144 (W): CB 31.160 31.160 29.073 2.087 RESID 144 (W): H 8.080 8.080 7.980 0.100 RESID 145 (G): N 110.410 110.410 107.706 2.704 RESID 145 (G): C 172.870 172.870 172.818 0.052 RESID 145 (G): CA 45.130 45.130 44.535 0.595 RESID 145 (G): H 8.660 8.660 8.659 0.001 RESID 148 (G): C 171.800 171.800 172.274 -0.474 RESID 148 (G): CA 44.140 44.140 44.462 -0.322 RESID 149 (E): N 123.070 123.070 126.029 -2.959 RESID 149 (E): C 174.210 174.210 174.051 0.159 RESID 149 (E): CA 55.120 55.120 54.427 0.693 RESID 149 (E): CB 37.410 37.410 34.718 2.692 RESID 149 (E): H 8.550 8.550 8.821 -0.271 RESID 150 (L): N 126.130 126.130 120.788 5.342 RESID 150 (L): C 174.410 174.410 174.472 -0.062 RESID 150 (L): CA 54.260 54.260 52.671 1.589 RESID 150 (L): CB 47.510 47.510 44.557 2.953 RESID 150 (L): H 8.550 8.550 8.537 0.013 RESID 151 (G): N 109.500 109.500 107.914 1.586 RESID 151 (G): C 170.610 170.610 171.367 -0.757 RESID 151 (G): CA 45.980 45.980 42.892 3.087 RESID 151 (G): H 8.090 8.090 7.315 0.775 RESID 152 (F): N 110.960 110.960 116.647 -5.687 RESID 152 (F): C 171.510 171.510 174.111 -2.601 RESID 152 (F): CA 58.170 58.170 55.950 2.220 RESID 152 (F): CB 41.690 41.690 41.698 -0.008 RESID 152 (F): H 8.380 8.380 8.243 0.137 RESID 153 (D): N 118.880 118.880 125.310 -6.430 RESID 153 (D): C 176.520 176.520 175.068 1.452 RESID 153 (D): CA 52.940 52.940 53.918 -0.978 RESID 153 (D): CB 44.540 44.540 42.621 1.919 RESID 153 (D): H 7.970 7.970 8.789 -0.819 RESID 154 (Y): N 123.630 123.630 127.121 -3.491 RESID 154 (Y): C 175.610 175.610 173.860 1.750 RESID 154 (Y): CA 57.310 57.310 57.375 -0.065 RESID 154 (Y): CB 42.040 42.040 41.864 0.176 RESID 154 (Y): H 9.730 9.730 9.388 0.342 RESID 155 (M): N 126.190 126.190 124.246 1.944 RESID 155 (M): C 174.970 174.970 175.370 -0.400 RESID 155 (M): CA 54.720 54.720 55.532 -0.812 RESID 155 (M): CB 28.300 28.300 33.860 -5.560 RESID 155 (M): H 8.600 8.600 8.724 -0.124 RESID 156 (L): N 125.290 125.290 125.547 -0.257 RESID 156 (L): C 177.680 177.680 177.784 -0.104 RESID 156 (L): CA 56.040 56.040 55.126 0.914 RESID 156 (L): CB 43.040 43.040 43.074 -0.034 RESID 156 (L): H 9.190 9.190 8.541 0.649 RESID 157 (N): N 114.690 114.690 114.758 -0.068 RESID 157 (N): C 173.640 173.640 175.760 -2.120 RESID 157 (N): CA 52.650 52.650 55.153 -2.503 RESID 157 (N): CB 37.270 37.270 37.304 -0.034 RESID 157 (N): H 8.060 8.060 8.154 -0.094 RESID 158 (E): N 114.530 114.530 117.885 -3.355 RESID 158 (E): C 176.090 176.090 177.011 -0.921 RESID 158 (E): CA 60.010 60.010 57.809 2.201 RESID 158 (E): CB 29.730 29.730 30.054 -0.324 RESID 158 (E): H 8.560 8.560 8.728 -0.168 RESID 159 (H): N 110.480 110.480 115.222 -4.742 RESID 159 (H): C 173.130 173.130 173.897 -0.767 RESID 159 (H): CA 56.770 56.770 56.043 0.727 RESID 159 (H): CB 32.630 32.630 31.986 0.644 RESID 159 (H): H 8.190 8.190 7.873 0.317 RESID 160 (A): N 122.890 122.890 119.560 3.330 RESID 160 (A): C 176.200 176.200 174.465 1.735 RESID 160 (A): CA 51.730 51.730 51.464 0.266 RESID 160 (A): CB 21.560 21.560 20.046 1.514 RESID 160 (A): H 8.400 8.400 7.383 1.017 RESID 161 (L): N 116.540 116.540 117.485 -0.945 RESID 161 (L): C 174.930 174.930 175.330 -0.400 RESID 161 (L): CA 54.280 54.280 54.051 0.229 RESID 161 (L): CB 45.640 45.640 44.458 1.182 RESID 161 (L): H 8.590 8.590 8.504 0.086 RESID 162 (F): N 121.780 121.780 124.290 -2.510 RESID 162 (F): C 171.960 171.960 173.419 -1.459 RESID 162 (F): CA 56.420 56.420 56.925 -0.505 RESID 162 (F): CB 43.340 43.340 43.078 0.262 RESID 162 (F): H 9.180 9.180 9.525 -0.345 RESID 163 (N): N 127.850 127.850 124.271 3.579 RESID 163 (N): C 171.320 171.320 173.681 -2.361 RESID 163 (N): CA 52.340 52.340 52.246 0.094 RESID 163 (N): CB 46.410 46.410 42.610 3.800 RESID 163 (N): H 7.700 7.700 8.514 -0.814 RESID 164 (M): N 119.950 119.950 122.498 -2.548 RESID 164 (M): C 172.830 172.830 174.512 -1.682 RESID 164 (M): CA 55.180 55.180 55.078 0.102 RESID 164 (M): CB 37.770 37.770 36.798 0.972 RESID 164 (M): H 7.070 7.070 8.855 -1.785 RESID 165 (A): N 120.600 120.600 123.563 -2.963 RESID 165 (A): C 174.240 174.240 174.740 -0.500 RESID 165 (A): CA 51.630 51.630 51.032 0.598 RESID 165 (A): CB 22.330 22.330 22.032 0.298 RESID 165 (A): H 8.290 8.290 8.487 -0.197 RESID 166 (V): N 117.900 117.900 115.651 2.249 RESID 166 (V): C 172.950 172.950 173.734 -0.784 RESID 166 (V): CA 59.710 59.710 61.493 -1.784 RESID 166 (V): CB 35.290 35.290 34.867 0.423 RESID 166 (V): H 8.720 8.720 8.068 0.652 RESID 171 (I): C 175.750 175.750 176.004 -0.254 RESID 171 (I): CA 61.720 61.720 61.428 0.292 RESID 171 (I): CB 39.300 39.300 39.197 0.103 RESID 172 (D): N 124.070 124.070 120.274 3.796 RESID 172 (D): C 176.590 176.590 175.889 0.701 RESID 172 (D): CA 54.460 54.460 53.295 1.165 RESID 172 (D): CB 41.410 41.410 43.475 -2.066 RESID 172 (D): H 8.460 8.460 7.912 0.548 RESID 173 (T): N 115.570 115.570 115.107 0.463 RESID 173 (T): C 175.030 175.030 174.615 0.415 RESID 173 (T): CA 62.680 62.680 62.846 -0.166 RESID 173 (T): CB 69.840 69.840 69.372 0.468 RESID 173 (T): H 8.080 8.080 8.204 -0.124 RESID 174 (K): N 122.680 122.680 120.577 2.103 RESID 174 (K): C 176.340 176.340 175.037 1.303 RESID 174 (K): CA 56.820 56.820 56.229 0.591 RESID 174 (K): CB 32.790 32.790 31.868 0.922 RESID 174 (K): H 8.180 8.180 7.930 0.250 RESID 175 (A): N 124.050 124.050 126.159 -2.109 RESID 175 (A): C 177.550 177.550 177.307 0.243 RESID 175 (A): CA 52.840 52.840 52.236 0.604 RESID 175 (A): CB 19.580 19.580 19.037 0.543 RESID 175 (A): H 8.050 8.050 8.362 -0.312 RESID 176 (S): N 114.920 114.920 118.046 -3.126 RESID 176 (S): C 174.240 174.240 173.697 0.543 RESID 176 (S): CA 58.390 58.390 57.666 0.724 RESID 176 (S): CB 64.370 64.370 64.866 -0.496 RESID 176 (S): H 8.070 8.070 8.440 -0.370 RESID 177 (I): N 121.650 121.650 119.683 1.967 RESID 177 (I): C 174.990 174.990 175.470 -0.480 RESID 177 (I): CA 61.570 61.570 60.536 1.034 RESID 177 (I): CB 39.100 39.100 38.977 0.123 RESID 177 (I): H 7.960 7.960 8.122 -0.162 RESID 178 (N): N 127.040 127.040 122.267 4.773 RESID 178 (N): C 179.160 179.160 175.076 4.084 RESID 178 (N): CA 55.100 55.100 53.787 1.313 RESID 178 (N): CB 41.300 41.300 38.476 2.824 RESID 178 (N): H 7.850 7.850 8.589 -0.739 RESID 180 (P): C 177.520 177.520 175.827 1.693 RESID 180 (P): CA 63.980 63.980 63.157 0.823 RESID 180 (P): CB 32.190 32.190 32.503 -0.313 RESID 181 (S): N 115.600 115.600 118.480 -2.880 RESID 181 (S): C 174.710 174.710 173.983 0.727 RESID 181 (S): CA 58.900 58.900 58.969 -0.069 RESID 181 (S): CB 64.070 64.070 64.113 -0.043 RESID 181 (S): H 8.260 8.260 8.818 -0.558 RESID 182 (A): N 125.880 125.880 124.081 1.799 RESID 182 (A): C 177.560 177.560 178.568 -1.008 RESID 182 (A): CA 53.090 53.090 53.011 0.079 RESID 182 (A): CB 19.310 19.310 18.692 0.618 RESID 182 (A): H 8.130 8.130 8.378 -0.248 RESID 183 (L): N 119.980 119.980 121.282 -1.302 RESID 183 (L): C 177.850 177.850 178.142 -0.292 RESID 183 (L): CA 55.650 55.650 55.276 0.374 RESID 183 (L): CB 42.530 42.530 42.287 0.243 RESID 183 (L): H 7.940 7.940 7.970 -0.030 RESID 184 (G): N 109.250 109.250 108.022 1.228 RESID 184 (G): C 174.250 174.250 174.832 -0.582 RESID 184 (G): CA 45.830 45.830 44.592 1.238 RESID 184 (G): H 8.150 8.150 8.390 -0.240 RESID 185 (V): N 118.830 118.830 116.644 2.186 RESID 185 (V): C 175.890 175.890 175.556 0.334 RESID 185 (V): CA 62.740 62.740 62.408 0.332 RESID 185 (V): CB 32.770 32.770 32.269 0.501 RESID 185 (V): H 7.760 7.760 7.963 -0.203 RESID 186 (N): N 121.850 121.850 119.928 1.922 RESID 186 (N): C 174.970 174.970 174.188 0.782 RESID 186 (N): CA 53.590 53.590 52.976 0.614 RESID 186 (N): CB 39.160 39.160 39.447 -0.287 RESID 186 (N): H 8.380 8.380 8.662 -0.282 RESID 187 (K): N 122.120 122.120 118.748 3.372 RESID 187 (K): C 176.490 176.490 174.963 1.527 RESID 187 (K): CA 56.750 56.750 55.822 0.929 RESID 187 (K): CB 33.250 33.250 34.069 -0.819 RESID 187 (K): H 8.140 8.140 8.313 -0.173 RESID 188 (T): N 115.250 115.250 115.552 -0.302 RESID 188 (T): C 174.250 174.250 174.180 0.070 RESID 188 (T): CA 62.360 62.360 61.732 0.628 RESID 188 (T): CB 70.280 70.280 70.534 -0.255 RESID 188 (T): H 8.100 8.100 8.079 0.021 RESID 189 (K): N 123.780 123.780 122.650 1.130 RESID 189 (K): C 176.090 176.090 176.050 0.040 RESID 189 (K): CA 56.590 56.590 57.788 -1.198 RESID 189 (K): CB 33.350 33.350 32.522 0.828 RESID 189 (K): H 8.110 8.110 8.592 -0.482 RESID 190 (V): N 120.920 120.920 115.055 5.865 RESID 190 (V): C 175.590 175.590 174.601 0.989 RESID 190 (V): CA 62.400 62.400 59.860 2.540 RESID 190 (V): CB 32.990 32.990 33.222 -0.232 RESID 190 (V): H 8.040 8.040 7.445 0.595 RESID 191 (D): N 123.790 123.790 118.738 5.052 RESID 191 (D): C 175.750 175.750 175.478 0.272 RESID 191 (D): CA 54.650 54.650 54.936 -0.286 RESID 191 (D): CB 41.450 41.450 42.858 -1.408 RESID 191 (D): H 8.240 8.240 8.356 -0.116 RESID 192 (V): N 118.850 118.850 120.123 -1.273 RESID 192 (V): C 175.380 175.380 174.046 1.334 RESID 192 (V): CA 62.110 62.110 62.395 -0.285 RESID 192 (V): CB 33.290 33.290 32.920 0.370 RESID 192 (V): H 7.860 7.860 7.711 0.149 RESID 193 (D): N 124.190 124.190 122.116 2.074 RESID 193 (D): C 175.630 175.630 176.999 -1.369 RESID 193 (D): CA 54.540 54.540 55.361 -0.821 RESID 193 (D): CB 41.410 41.410 42.023 -0.613 RESID 193 (D): H 8.310 8.310 8.323 -0.013 RESID 194 (V): N 119.580 119.580 119.046 0.534 RESID 194 (V): C 174.950 174.950 175.308 -0.358 RESID 194 (V): CA 61.770 61.770 62.408 -0.638 RESID 194 (V): CB 33.680 33.680 32.558 1.122 RESID 194 (V): H 7.890 7.890 7.728 0.162 RESID 195 (D): N 125.660 125.660 122.291 3.369 RESID 195 (D): C 174.290 174.290 175.289 -0.999 RESID 195 (D): CA 51.940 51.940 53.081 -1.141 RESID 195 (D): CB 40.950 40.950 41.709 -0.759 RESID 195 (D): H 8.410 8.410 7.907 0.503 RESID 198 (V): C 173.940 173.940 173.354 0.586 RESID 198 (V): CA 61.270 61.270 61.647 -0.376 RESID 198 (V): CB 35.910 35.910 33.770 2.140 RESID 199 (Y): N 123.780 123.780 125.178 -1.398 RESID 199 (Y): C 174.150 174.150 174.290 -0.140 RESID 199 (Y): CA 56.220 56.220 57.503 -1.283 RESID 199 (Y): CB 41.660 41.660 42.265 -0.605 RESID 199 (Y): H 8.540 8.540 8.063 0.477 RESID 200 (M): N 123.920 123.920 124.917 -0.997 RESID 200 (M): C 173.810 173.810 174.627 -0.817 RESID 200 (M): CA 54.710 54.710 54.716 -0.006 RESID 200 (M): CB 37.110 37.110 34.360 2.750 RESID 200 (M): H 9.130 9.130 8.296 0.834 RESID 201 (I): N 123.670 123.670 117.461 6.209 RESID 201 (I): C 174.030 174.030 173.912 0.118 RESID 201 (I): CA 59.820 59.820 59.523 0.297 RESID 201 (I): CB 41.720 41.720 41.712 0.008 RESID 201 (I): H 8.030 8.030 8.220 -0.190 RESID 202 (G): N 112.910 112.910 109.857 3.053 RESID 202 (G): C 170.280 170.280 171.549 -1.269 RESID 202 (G): CA 46.800 46.800 45.491 1.309 RESID 202 (G): H 8.580 8.580 7.466 1.114 RESID 203 (F): N 116.240 116.240 116.630 -0.390 RESID 203 (F): C 173.940 173.940 174.217 -0.277 RESID 203 (F): CA 55.890 55.890 54.297 1.593 RESID 203 (F): CB 45.060 45.060 41.541 3.519 RESID 203 (F): H 8.620 8.620 7.194 1.426 RESID 204 (G): N 105.610 105.610 105.709 -0.099 RESID 204 (G): C 171.190 171.190 171.479 -0.289 RESID 204 (G): CA 46.720 46.720 46.082 0.638 RESID 204 (G): H 8.960 8.960 8.893 0.067 RESID 205 (Y): N 121.160 121.160 119.585 1.575 RESID 205 (Y): C 173.030 173.030 173.975 -0.945 RESID 205 (Y): CA 57.190 57.190 56.585 0.605 RESID 205 (Y): CB 44.400 44.400 43.248 1.152 RESID 205 (Y): H 9.380 9.380 8.519 0.861 RESID 206 (K): N 126.970 126.970 125.819 1.151 RESID 206 (K): C 174.210 174.210 175.180 -0.970 RESID 206 (K): CA 54.770 54.770 55.691 -0.920 RESID 206 (K): CB 34.440 34.440 34.139 0.301 RESID 206 (K): H 8.380 8.380 8.695 -0.315 RESID 207 (F): N 126.330 126.330 126.463 -0.133 RESID 207 (F): C 175.020 175.020 174.522 0.498 RESID 207 (F): CA 58.170 58.170 58.244 -0.074 RESID 207 (F): CB 40.920 40.920 39.284 1.636 RESID 207 (F): H 9.290 9.290 7.875 1.415 RESID 208 (L): N 122.740 122.740 126.906 -4.166 RESID 208 (L): C 176.510 176.510 176.676 -0.166 RESID 208 (L): CA 54.910 54.910 53.932 0.978 RESID 208 (L): CB 43.830 43.830 43.096 0.734 RESID 208 (L): H 8.310 8.310 7.991 0.319 N HA C CA CB H RESID 3 (K): -0.428 ----- -0.895 0.178 -0.698 0.313 RESID 4 (A): -0.687 ----- 0.212 0.655 -0.374 0.366 RESID 5 (G): 1.010 ----- -0.007 0.076 ----- 0.560 RESID 6 (D): 0.745 ----- -0.431 2.564 -1.085 -0.078 RESID 7 (F): 6.855 ----- 0.746 0.193 0.592 0.177 RESID 8 (I): 8.808 ----- -0.872 1.243 0.635 0.647 RESID 9 (I): 0.430 ----- -1.265 -1.111 2.356 0.143 RESID 10 (R): -2.036 ----- -0.829 0.018 -0.823 0.675 RESID 11 (G): -0.978 ----- 0.166 -0.981 ----- 0.483 RESID 12 (G): -2.822 ----- -0.257 2.294 ----- 0.756 RESID 13 (F): 1.481 ----- 0.580 -0.369 -2.943 -0.003 RESID 14 (A): 4.728 ----- -0.146 -0.904 -2.022 0.387 RESID 15 (T): 2.695 ----- ----- 0.291 1.587 0.859 RESID 18 (P): ----- ----- -0.142 -0.530 0.380 ----- RESID 19 (D): 4.733 ----- 0.447 1.262 -0.972 0.732 RESID 20 (D): 2.582 ----- 0.306 -1.190 -0.395 -0.320 RESID 21 (S): 3.282 ----- 1.226 1.020 -0.480 0.026 RESID 22 (S): 3.156 ----- 1.937 0.221 1.632 -0.230 RESID 23 (S): 2.031 ----- -0.475 0.619 0.284 0.272 RESID 24 (D): -3.446 ----- 1.152 0.892 0.698 -0.386 RESID 25 (I): -1.311 ----- 1.341 1.574 -1.365 0.115 RESID 26 (K): -1.994 ----- 1.796 0.478 -0.446 -0.281 RESID 27 (L): -0.014 ----- 0.966 1.345 -1.349 -0.228 RESID 28 (D): -0.999 ----- 0.270 0.540 -0.498 -0.406 RESID 29 (G): -0.243 ----- 0.192 1.101 ----- -0.272 RESID 30 (A): 2.737 ----- 1.517 1.251 -1.397 -0.006 RESID 31 (K): -1.123 ----- 1.675 1.224 -2.057 -0.175 RESID 32 (Q): -0.209 ----- 1.117 0.572 0.176 -0.423 RESID 33 (R): 2.548 ----- 1.157 0.280 0.812 -0.282 RESID 34 (G): 3.865 ----- 0.969 0.938 ----- -0.028 RESID 35 (T): -0.063 ----- -0.228 -0.340 1.065 -0.095 RESID 36 (K): 0.392 ----- 0.271 0.495 0.337 -0.421 RESID 37 (A): 1.738 ----- 0.877 1.124 1.076 0.552 RESID 38 (T): 1.967 ----- 0.841 -0.588 1.591 0.370 RESID 39 (V): 5.802 ----- 0.187 -0.074 0.582 -0.093 RESID 40 (D): 2.806 ----- 0.569 -0.323 0.760 0.021 RESID 41 (S): -0.961 ----- -0.414 -1.312 1.247 -0.342 RESID 42 (D): 4.155 ----- 1.104 -0.570 1.251 0.025 RESID 43 (T): 8.219 ----- -0.058 2.096 0.617 0.329 RESID 44 (Q): 1.691 ----- -0.295 0.850 0.470 0.847 RESID 45 (L): -2.111 ----- -0.629 0.391 -0.533 0.191 RESID 46 (G): -0.574 ----- -1.531 -0.113 ----- 0.422 RESID 47 (L): -1.993 ----- 0.475 -0.062 0.851 -0.174 RESID 48 (T): -8.365 ----- -0.477 -2.231 0.494 0.799 RESID 49 (F): -6.664 ----- -1.114 -1.594 1.220 0.095 RESID 50 (T): 0.628 ----- -0.643 1.297 2.954 0.149 RESID 51 (Y): -1.551 ----- 0.502 -0.531 0.966 0.453 RESID 52 (M): 0.452 ----- 0.238 -4.010 -4.893 -1.019 RESID 53 (F): -3.733 ----- 0.154 0.750 -1.765 -0.509 RESID 54 (A): -3.531 ----- -1.054 -2.215 4.084 0.273 RESID 55 (D): -1.990 ----- -1.081 3.942 0.066 0.031 RESID 56 (K): -11.424 ----- -0.350 -1.438 -0.645 -0.036 RESID 57 (W): -5.626 ----- -1.695 -1.341 3.284 -1.513 RESID 58 (G): -0.514 ----- 0.755 -0.534 ----- 0.882 RESID 59 (V): -4.763 ----- -1.112 -1.750 0.307 0.751 RESID 60 (E): 1.172 ----- -0.112 -1.898 1.939 0.868 RESID 61 (L): 1.779 ----- -0.886 -0.044 1.315 0.241 RESID 62 (V): 5.406 ----- -0.346 0.192 0.855 0.935 RESID 63 (A): -1.549 ----- -1.085 -0.231 0.203 0.029 RESID 64 (A): -4.438 ----- 0.065 0.985 0.508 0.081 RESID 65 (T): 3.971 ----- -1.617 0.024 3.891 0.343 RESID 66 (P): ----- ----- 0.208 0.919 0.033 ----- RESID 67 (F): 0.121 ----- 0.050 0.936 -1.081 0.114 RESID 68 (N): -1.312 ----- 0.413 0.453 -0.145 -0.097 RESID 69 (H): 0.261 ----- 0.156 -0.104 -0.182 0.233 RESID 70 (Q): -2.021 ----- -0.035 -0.347 -0.244 0.012 RESID 71 (V): 1.908 ----- 0.399 0.002 0.705 -0.315 RESID 72 (D): 2.002 ----- 0.440 0.287 -0.487 0.074 RESID 73 (V): 0.325 ----- 1.636 0.488 0.173 -0.345 RESID 74 (K): -2.595 ----- 1.267 0.748 -1.513 0.008 RESID 75 (G): -2.985 ----- -0.160 0.670 ----- -0.224 RESID 76 (L): 0.266 ----- 0.321 -0.333 0.314 0.206 RESID 77 (G): 2.128 ----- -1.413 0.623 ----- 0.172 RESID 78 (P): ----- ----- 0.441 0.012 -0.032 ----- RESID 79 (G): 5.131 ----- 1.988 1.077 ----- 0.726 RESID 80 (L): 0.332 ----- 0.575 0.814 0.073 -0.240 RESID 81 (D): -2.941 ----- 0.593 1.173 -2.198 -0.490 RESID 82 (G): 0.387 ----- -0.197 0.720 ----- -0.070 RESID 83 (K): 0.827 ----- -0.920 -1.275 0.204 -0.002 RESID 84 (L): 4.360 ----- 0.863 0.256 -0.323 -0.020 RESID 85 (A): 2.562 ----- -0.219 0.355 1.217 0.327 RESID 86 (D): 0.706 ----- -0.179 0.021 -0.330 -0.857 RESID 87 (I): 2.602 ----- 1.376 -0.771 0.260 -0.338 RESID 88 (K): -0.713 ----- -0.883 -0.307 -0.080 -0.390 RESID 89 (Q): 1.425 ----- 0.013 0.069 2.106 -0.154 RESID 90 (L): -0.981 ----- -1.336 -1.135 -0.176 0.360 RESID 92 (P): ----- ----- -2.968 0.904 -0.697 ----- RESID 93 (T): 0.639 ----- -2.673 -0.607 3.298 -0.207 RESID 94 (L): 1.339 ----- -0.111 -1.310 3.264 -0.126 RESID 95 (L): 0.584 ----- 0.641 1.428 -1.341 1.446 RESID 96 (L): -0.810 ----- -0.682 0.663 1.065 -0.510 RESID 97 (Q): -1.764 ----- -0.624 0.078 5.439 0.445 RESID 98 (Y): -0.888 ----- -2.046 -0.768 0.067 -0.335 RESID 99 (Y): 5.489 ----- 0.406 -1.596 0.881 -0.207 RESID 100 (P): ----- ----- 1.300 -0.644 0.190 ----- RESID 101 (M): -2.177 ----- 2.593 -0.927 -2.141 1.359 RESID 102 (G): 8.376 ----- 1.305 0.559 ----- 0.858 RESID 103 (G): -0.937 ----- 0.236 1.252 ----- 1.518 RESID 104 (T): -3.691 ----- 0.212 0.952 1.787 -0.210 RESID 105 (N): ----- ----- 0.510 0.103 0.049 ----- RESID 106 (S): -4.264 ----- 1.855 0.826 0.467 0.003 RESID 107 (A): 4.035 ----- -1.026 0.951 -0.432 0.641 RESID 108 (F): -0.071 ----- -1.438 0.227 1.085 0.332 RESID 109 (Q): 5.661 ----- -1.994 -1.008 -0.530 0.223 RESID 110 (P): ----- ----- -1.108 -1.074 0.343 ----- RESID 111 (Y): 2.354 ----- -0.739 0.291 -0.607 0.897 RESID 112 (G): -6.559 ----- -1.397 -0.790 ----- -0.822 RESID 113 (G): -3.470 ----- -0.489 2.272 ----- -0.056 RESID 114 (L): -6.835 ----- 0.072 0.631 1.562 -0.235 RESID 115 (G): -2.783 ----- -1.468 2.546 ----- 0.712 RESID 116 (V): -2.655 ----- -0.024 -0.310 1.915 0.843 RESID 117 (N): -0.807 ----- ----- -1.500 1.111 -0.055 RESID 119 (T): ----- ----- 0.276 0.117 1.357 ----- RESID 120 (T): -3.808 ----- 0.734 -0.428 0.919 -0.961 RESID 121 (F): -2.025 ----- -0.433 2.293 1.190 -0.109 RESID 122 (F): ----- ----- -0.856 -1.882 1.482 ----- RESID 123 (D): 2.545 ----- 0.509 -1.144 1.302 -0.767 RESID 124 (E): 4.463 ----- -1.363 0.179 0.956 0.050 RESID 125 (D): 1.175 ----- -1.801 -1.498 0.567 -0.290 RESID 126 (L): 2.975 ----- 0.194 -0.243 0.988 -0.431 RESID 127 (A): 4.624 ----- 0.760 0.233 -0.067 0.203 RESID 128 (S): -1.921 ----- 1.444 0.230 0.946 0.266 RESID 129 (N): -5.270 ----- 0.516 0.558 -0.210 -0.489 RESID 130 (R): -4.707 ----- 0.707 0.767 -0.897 -0.490 RESID 131 (K): -0.849 ----- 1.840 0.930 1.512 -0.316 RESID 132 (A): -1.534 ----- 1.237 0.368 -0.733 -0.135 RESID 133 (Q): -2.366 ----- 0.104 0.242 -0.755 -0.688 RESID 134 (G): 1.330 ----- 1.081 0.678 ----- 0.120 RESID 135 (F): -0.588 ----- 0.611 0.998 -1.623 0.002 RESID 136 (S): -2.698 ----- 0.976 0.686 0.405 -0.637 RESID 137 (S): -1.413 ----- -0.456 0.967 0.228 -0.401 RESID 138 (M): -4.228 ----- -1.536 -0.664 0.560 -0.440 RESID 139 (K): 3.941 ----- 0.515 0.147 0.899 -0.068 RESID 140 (L): 5.882 ----- 0.229 -1.072 0.823 0.406 RESID 141 (Q): 3.605 ----- 0.867 -0.902 1.636 -0.345 RESID 142 (D): 2.916 ----- 1.169 1.266 0.384 -0.127 RESID 143 (S): -0.830 ----- -1.199 1.427 0.716 0.244 RESID 144 (W): -1.537 ----- -0.079 -0.391 2.087 0.100 RESID 145 (G): 2.704 ----- 0.052 0.595 ----- 0.001 RESID 148 (G): ----- ----- -0.474 -0.322 ----- ----- RESID 149 (E): -2.959 ----- 0.159 0.693 2.692 -0.271 RESID 150 (L): 5.342 ----- -0.062 1.589 2.953 0.013 RESID 151 (G): 1.586 ----- -0.757 3.087 ----- 0.775 RESID 152 (F): -5.687 ----- -2.601 2.220 -0.008 0.137 RESID 153 (D): -6.430 ----- 1.452 -0.978 1.919 -0.819 RESID 154 (Y): -3.491 ----- 1.750 -0.065 0.176 0.342 RESID 155 (M): 1.944 ----- -0.400 -0.812 -5.560 -0.124 RESID 156 (L): -0.257 ----- -0.104 0.914 -0.034 0.649 RESID 157 (N): -0.068 ----- -2.120 -2.503 -0.034 -0.094 RESID 158 (E): -3.355 ----- -0.921 2.201 -0.324 -0.168 RESID 159 (H): -4.742 ----- -0.767 0.727 0.644 0.317 RESID 160 (A): 3.330 ----- 1.735 0.266 1.514 1.017 RESID 161 (L): -0.945 ----- -0.400 0.229 1.182 0.086 RESID 162 (F): -2.510 ----- -1.459 -0.505 0.262 -0.345 RESID 163 (N): 3.579 ----- -2.361 0.094 3.800 -0.814 RESID 164 (M): -2.548 ----- -1.682 0.102 0.972 -1.785 RESID 165 (A): -2.963 ----- -0.500 0.598 0.298 -0.197 RESID 166 (V): 2.249 ----- -0.784 -1.784 0.423 0.652 RESID 171 (I): ----- ----- -0.254 0.292 0.103 ----- RESID 172 (D): 3.796 ----- 0.701 1.165 -2.066 0.548 RESID 173 (T): 0.463 ----- 0.415 -0.166 0.468 -0.124 RESID 174 (K): 2.103 ----- 1.303 0.591 0.922 0.250 RESID 175 (A): -2.109 ----- 0.243 0.604 0.543 -0.312 RESID 176 (S): -3.126 ----- 0.543 0.724 -0.496 -0.370 RESID 177 (I): 1.967 ----- -0.480 1.034 0.123 -0.162 RESID 178 (N): 4.773 ----- 4.084 1.313 2.824 -0.739 RESID 180 (P): ----- ----- 1.693 0.823 -0.313 ----- RESID 181 (S): -2.880 ----- 0.727 -0.069 -0.043 -0.558 RESID 182 (A): 1.799 ----- -1.008 0.079 0.618 -0.248 RESID 183 (L): -1.302 ----- -0.292 0.374 0.243 -0.030 RESID 184 (G): 1.228 ----- -0.582 1.238 ----- -0.240 RESID 185 (V): 2.186 ----- 0.334 0.332 0.501 -0.203 RESID 186 (N): 1.922 ----- 0.782 0.614 -0.287 -0.282 RESID 187 (K): 3.372 ----- 1.527 0.929 -0.819 -0.173 RESID 188 (T): -0.302 ----- 0.070 0.628 -0.255 0.021 RESID 189 (K): 1.130 ----- 0.040 -1.198 0.828 -0.482 RESID 190 (V): 5.865 ----- 0.989 2.540 -0.232 0.595 RESID 191 (D): 5.052 ----- 0.272 -0.286 -1.408 -0.116 RESID 192 (V): -1.273 ----- 1.334 -0.285 0.370 0.149 RESID 193 (D): 2.074 ----- -1.369 -0.821 -0.613 -0.013 RESID 194 (V): 0.534 ----- -0.358 -0.638 1.122 0.162 RESID 195 (D): 3.369 ----- -0.999 -1.141 -0.759 0.503 RESID 198 (V): ----- ----- 0.586 -0.376 2.140 ----- RESID 199 (Y): -1.398 ----- -0.140 -1.283 -0.605 0.477 RESID 200 (M): -0.997 ----- -0.817 -0.006 2.750 0.834 RESID 201 (I): 6.209 ----- 0.118 0.297 0.008 -0.190 RESID 202 (G): 3.053 ----- -1.269 1.309 ----- 1.114 RESID 203 (F): -0.390 ----- -0.277 1.593 3.519 1.426 RESID 204 (G): -0.099 ----- -0.289 0.638 ----- 0.067 RESID 205 (Y): 1.575 ----- -0.945 0.605 1.152 0.861 RESID 206 (K): 1.151 ----- -0.970 -0.920 0.301 -0.315 RESID 207 (F): -0.133 ----- 0.498 -0.074 1.636 1.415 RESID 208 (L): -4.166 ----- -0.166 0.978 0.734 0.319 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 180 Average Difference: -0.212 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 192 Average Difference: -0.015 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 193 Average Difference: -0.191 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 170 Average Difference: -0.412 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 180 Average Difference: -0.063 +/- 0.521 ppm