For BMRB entry 26010: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 120.488 -0.038 RESID 16 (R): HA 4.257 4.257 4.279 -0.022 RESID 16 (R): C 176.490 176.490 175.094 1.396 RESID 16 (R): CA 56.460 56.460 56.245 0.214 RESID 16 (R): CB 30.980 30.980 30.369 0.611 RESID 16 (R): H 8.246 8.246 8.387 -0.141 RESID 17 (E): N 121.190 121.190 121.798 -0.608 RESID 17 (E): HA 4.178 4.178 4.569 -0.391 RESID 17 (E): C 176.230 176.230 175.850 0.380 RESID 17 (E): CA 57.270 57.270 55.178 2.092 RESID 17 (E): CB 30.180 30.180 31.868 -1.688 RESID 17 (E): H 8.598 8.598 8.341 0.257 RESID 18 (N): N 119.050 119.050 119.993 -0.943 RESID 18 (N): HA 4.613 4.613 4.730 -0.117 RESID 18 (N): C 174.970 174.970 174.700 0.270 RESID 18 (N): CA 53.410 53.410 53.500 -0.090 RESID 18 (N): CB 39.000 39.000 37.779 1.222 RESID 18 (N): H 8.347 8.347 8.559 -0.212 RESID 19 (L): N 122.080 122.080 125.179 -3.099 RESID 19 (L): HA 4.180 4.180 4.555 -0.375 RESID 19 (L): C 176.930 176.930 175.395 1.535 RESID 19 (L): CA 55.570 55.570 54.614 0.956 RESID 19 (L): CB 42.620 42.620 41.612 1.008 RESID 19 (L): H 8.022 8.022 8.232 -0.210 RESID 20 (Y): N 119.750 119.750 125.254 -5.504 RESID 20 (Y): HA 4.490 4.490 4.594 -0.104 RESID 20 (Y): C 175.560 175.560 173.812 1.748 RESID 20 (Y): CA 57.950 57.950 57.552 0.398 RESID 20 (Y): CB 38.850 38.850 40.611 -1.761 RESID 20 (Y): H 8.005 8.005 7.764 0.241 RESID 21 (F): N 121.300 121.300 125.870 -4.570 RESID 21 (F): HA 4.537 4.537 4.775 -0.238 RESID 21 (F): C 175.350 175.350 174.649 0.701 RESID 21 (F): CA 58.210 58.210 57.169 1.041 RESID 21 (F): CB 39.940 39.940 40.681 -0.741 RESID 21 (F): H 8.118 8.118 8.184 -0.066 RESID 22 (Q): N 122.100 122.100 122.112 -0.012 RESID 22 (Q): HA 4.257 4.257 4.191 0.066 RESID 22 (Q): C 175.760 175.760 176.179 -0.419 RESID 22 (Q): CA 56.020 56.020 55.605 0.415 RESID 22 (Q): CB 29.750 29.750 29.628 0.122 RESID 22 (Q): H 8.202 8.202 8.325 -0.123 RESID 23 (G): N 108.260 108.260 110.375 -2.115 RESID 23 (G): C 173.340 173.340 174.029 -0.689 RESID 23 (G): CA 45.340 45.340 45.265 0.075 RESID 23 (G): H 7.529 7.529 8.361 -0.832 RESID 26 (L): HA 4.882 4.882 5.253 -0.371 RESID 26 (L): C 175.590 175.590 174.962 0.628 RESID 26 (L): CA 55.430 55.430 53.296 2.134 RESID 26 (L): CB 46.040 46.040 44.363 1.677 RESID 27 (R): N 127.470 127.470 122.237 5.233 RESID 27 (R): HA 5.102 5.102 5.117 -0.015 RESID 27 (R): C 173.540 173.540 174.231 -0.691 RESID 27 (R): CA 55.200 55.200 54.723 0.477 RESID 27 (R): CB 34.210 34.210 33.268 0.942 RESID 27 (R): H 9.050 9.050 9.248 -0.198 RESID 28 (V): N 126.200 126.200 127.245 -1.045 RESID 28 (V): HA 5.181 5.181 5.096 0.085 RESID 28 (V): C 175.070 175.070 173.898 1.172 RESID 28 (V): CA 60.420 60.420 61.315 -0.895 RESID 28 (V): CB 34.950 34.950 33.812 1.139 RESID 28 (V): H 9.256 9.256 9.295 -0.039 RESID 29 (R): N 125.660 125.660 128.604 -2.944 RESID 29 (R): HA 5.261 5.261 5.338 -0.077 RESID 29 (R): C 174.450 174.450 174.144 0.306 RESID 29 (R): CA 54.090 54.090 53.965 0.125 RESID 29 (R): CB 34.140 34.140 33.501 0.639 RESID 29 (R): H 8.896 8.896 9.249 -0.353 RESID 30 (A): N 126.340 126.340 131.514 -5.174 RESID 30 (A): HA 5.469 5.469 5.201 0.268 RESID 30 (A): C 175.320 175.320 175.516 -0.196 RESID 30 (A): CA 50.510 50.510 50.270 0.239 RESID 30 (A): CB 22.710 22.710 21.279 1.431 RESID 30 (A): H 8.904 8.904 9.367 -0.463 RESID 31 (S): N 119.770 119.770 120.758 -0.988 RESID 31 (S): HA 5.623 5.623 5.850 -0.227 RESID 31 (S): C 173.740 173.740 173.449 0.291 RESID 31 (S): CA 56.240 56.240 56.585 -0.345 RESID 31 (S): CB 64.840 64.840 64.510 0.330 RESID 31 (S): H 8.985 8.985 9.118 -0.133 RESID 32 (I): N 121.310 121.310 122.192 -0.882 RESID 32 (I): HA 5.247 5.247 4.700 0.547 RESID 32 (I): C 174.970 174.970 173.916 1.054 RESID 32 (I): CA 59.510 59.510 59.886 -0.376 RESID 32 (I): CB 41.850 41.850 42.045 -0.195 RESID 32 (I): H 8.936 8.936 9.355 -0.419 RESID 33 (T): N 122.930 122.930 121.601 1.329 RESID 33 (T): HA 4.881 4.881 5.353 -0.472 RESID 33 (T): C 172.590 172.590 172.940 -0.350 RESID 33 (T): CA 61.930 61.930 61.579 0.351 RESID 33 (T): CB 71.130 71.130 70.737 0.392 RESID 33 (T): H 9.679 9.679 8.955 0.724 RESID 34 (I): N 128.720 128.720 127.935 0.785 RESID 34 (I): HA 4.615 4.615 4.765 -0.150 RESID 34 (I): C 175.170 175.170 173.491 1.679 RESID 34 (I): CA 60.680 60.680 58.960 1.720 RESID 34 (I): CB 40.430 40.430 40.972 -0.542 RESID 34 (I): H 8.644 8.644 9.172 -0.528 RESID 35 (S): N 125.340 125.340 124.358 0.982 RESID 35 (S): HA 4.897 4.897 5.020 -0.123 RESID 35 (S): C 173.700 173.700 173.474 0.226 RESID 35 (S): CA 56.370 56.370 56.365 0.004 RESID 35 (S): CB 64.510 64.510 63.443 1.067 RESID 35 (S): H 9.413 9.413 8.994 0.419 RESID 36 (P): C 175.420 175.420 176.191 -0.771 RESID 36 (P): CA 64.680 64.680 64.384 0.296 RESID 36 (P): CB 31.770 31.770 31.748 0.022 RESID 37 (D): N 114.040 114.040 117.985 -3.945 RESID 37 (D): HA 4.642 4.642 4.603 0.039 RESID 37 (D): C 173.770 173.770 176.241 -2.471 RESID 37 (D): CA 53.490 53.490 54.640 -1.150 RESID 37 (D): CB 40.490 40.490 40.436 0.054 RESID 37 (D): H 7.679 7.679 8.282 -0.603 RESID 38 (D): N 116.030 116.030 116.988 -0.958 RESID 38 (D): HA 3.969 3.969 4.226 -0.257 RESID 38 (D): C 172.640 172.640 173.867 -1.227 RESID 38 (D): CA 55.550 55.550 55.257 0.293 RESID 38 (D): CB 36.360 36.360 40.194 -3.834 RESID 38 (D): H 8.368 8.368 7.871 0.497 RESID 39 (L): N 113.820 113.820 119.017 -5.197 RESID 39 (L): HA 5.232 5.232 5.553 -0.321 RESID 39 (L): C 177.910 177.910 174.445 3.465 RESID 39 (L): CA 52.750 52.750 53.457 -0.707 RESID 39 (L): CB 45.250 45.250 45.152 0.098 RESID 39 (L): H 7.086 7.086 7.283 -0.197 RESID 40 (V): N 122.460 122.460 126.829 -4.369 RESID 40 (V): HA 5.035 5.035 4.760 0.275 RESID 40 (V): C 175.160 175.160 174.900 0.260 RESID 40 (V): CA 62.090 62.090 60.171 1.919 RESID 40 (V): CB 34.410 34.410 35.251 -0.841 RESID 40 (V): H 10.020 10.020 9.196 0.824 RESID 41 (S): N 121.400 121.400 117.125 4.275 RESID 41 (S): HA 5.077 5.077 4.735 0.342 RESID 41 (S): C 171.710 171.710 172.731 -1.021 RESID 41 (S): CA 56.500 56.500 56.790 -0.290 RESID 41 (S): CB 66.850 66.850 65.857 0.993 RESID 41 (S): H 8.858 8.858 8.993 -0.135 RESID 42 (G): N 108.790 108.790 106.000 2.790 RESID 42 (G): C 170.990 170.990 170.908 0.082 RESID 42 (G): CA 47.100 47.100 45.511 1.589 RESID 42 (G): H 7.738 7.738 8.062 -0.324 RESID 43 (E): N 117.740 117.740 118.314 -0.574 RESID 43 (E): HA 5.418 5.418 5.533 -0.115 RESID 43 (E): C 175.080 175.080 174.601 0.479 RESID 43 (E): CA 54.470 54.470 54.641 -0.171 RESID 43 (E): CB 34.550 34.550 33.978 0.572 RESID 43 (E): H 8.506 8.506 8.713 -0.207 RESID 44 (I): N 122.500 122.500 122.918 -0.418 RESID 44 (I): HA 5.020 5.020 4.790 0.230 RESID 44 (I): C 174.100 174.100 174.423 -0.323 RESID 44 (I): CA 59.930 59.930 60.177 -0.247 RESID 44 (I): CB 43.270 43.270 40.786 2.484 RESID 44 (I): H 9.355 9.355 9.191 0.164 RESID 45 (I): N 126.970 126.970 128.703 -1.733 RESID 45 (I): HA 4.211 4.211 4.460 -0.249 RESID 45 (I): C 173.920 173.920 173.977 -0.057 RESID 45 (I): CA 60.690 60.690 59.638 1.052 RESID 45 (I): CB 41.580 41.580 39.639 1.941 RESID 45 (I): H 9.053 9.053 9.203 -0.149 RESID 46 (A): N 128.540 128.540 130.672 -2.132 RESID 46 (A): HA 4.950 4.950 5.125 -0.175 RESID 46 (A): C 173.270 173.270 174.988 -1.718 RESID 46 (A): CA 50.840 50.840 50.045 0.795 RESID 46 (A): CB 21.020 21.020 21.179 -0.159 RESID 46 (A): H 8.611 8.611 9.159 -0.548 RESID 47 (A): N 124.920 124.920 126.139 -1.219 RESID 47 (A): HA 5.210 5.210 4.825 0.385 RESID 47 (A): C 173.720 173.720 175.068 -1.348 RESID 47 (A): CA 51.160 51.160 50.284 0.876 RESID 47 (A): CB 24.340 24.340 22.245 2.095 RESID 47 (A): H 9.068 9.068 9.164 -0.096 RESID 48 (A): N 120.770 120.770 125.954 -5.184 RESID 48 (A): HA 5.609 5.609 4.925 0.684 RESID 48 (A): C 173.850 173.850 175.522 -1.672 RESID 48 (A): CA 51.160 51.160 50.251 0.909 RESID 48 (A): CB 23.920 23.920 22.799 1.121 RESID 48 (A): H 9.460 9.460 8.972 0.488 RESID 53 (S): C 174.960 174.960 174.607 0.353 RESID 53 (S): CA 61.450 61.450 60.544 0.906 RESID 53 (S): CB 63.490 63.490 63.126 0.365 RESID 54 (K): N 120.010 120.010 119.507 0.503 RESID 54 (K): HA 4.434 4.434 4.244 0.190 RESID 54 (K): C 176.020 176.020 176.425 -0.405 RESID 54 (K): CA 55.670 55.670 56.841 -1.171 RESID 54 (K): CB 32.790 32.790 32.591 0.199 RESID 54 (K): H 8.065 8.065 7.839 0.226 RESID 55 (D): N 121.500 121.500 120.998 0.502 RESID 55 (D): HA 4.570 4.570 4.754 -0.184 RESID 55 (D): C 176.210 176.210 175.405 0.805 RESID 55 (D): CA 54.590 54.590 54.271 0.319 RESID 55 (D): CB 42.120 42.120 42.557 -0.437 RESID 55 (D): H 7.342 7.342 7.569 -0.227 RESID 56 (T): N 115.620 115.620 117.023 -1.403 RESID 56 (T): HA 4.351 4.351 4.383 -0.032 RESID 56 (T): C 175.850 175.850 173.324 2.526 RESID 56 (T): CA 61.770 61.770 61.457 0.313 RESID 56 (T): CB 69.370 69.370 69.735 -0.365 RESID 56 (T): H 8.279 8.279 8.439 -0.160 RESID 57 (G): N 109.740 109.740 109.353 0.387 RESID 57 (G): C 171.580 171.580 171.988 -0.408 RESID 57 (G): CA 45.570 45.570 44.706 0.863 RESID 57 (G): H 8.392 8.392 7.331 1.061 RESID 58 (P): HA 4.242 4.242 4.322 -0.080 RESID 58 (P): C 175.250 175.250 176.811 -1.561 RESID 58 (P): CA 63.580 63.580 63.166 0.414 RESID 58 (P): CB 32.650 32.650 32.132 0.518 RESID 59 (A): N 125.720 125.720 126.941 -1.221 RESID 59 (A): HA 4.551 4.551 4.737 -0.186 RESID 59 (A): C 177.290 177.290 176.955 0.335 RESID 59 (A): CA 50.910 50.910 50.606 0.304 RESID 59 (A): CB 21.770 21.770 20.568 1.202 RESID 59 (A): H 8.519 8.519 8.218 0.301 RESID 60 (L): N 121.740 121.740 121.275 0.465 RESID 60 (L): HA 4.784 4.784 4.339 0.445 RESID 60 (L): C 175.420 175.420 176.982 -1.562 RESID 60 (L): CA 53.280 53.280 54.302 -1.022 RESID 60 (L): CB 42.590 42.590 42.816 -0.226 RESID 60 (L): H 8.363 8.363 8.160 0.203 RESID 61 (D): N 117.480 117.480 123.325 -5.845 RESID 61 (D): HA 4.559 4.559 4.768 -0.209 RESID 61 (D): C 177.190 177.190 175.602 1.588 RESID 61 (D): CA 53.890 53.890 53.571 0.319 RESID 61 (D): CB 41.170 41.170 41.450 -0.281 RESID 61 (D): H 7.758 7.758 8.568 -0.810 RESID 62 (G): N 109.820 109.820 112.700 -2.880 RESID 62 (G): C 173.360 173.360 172.856 0.504 RESID 62 (G): CA 45.130 45.130 44.965 0.165 RESID 62 (G): H 8.656 8.656 8.006 0.650 RESID 63 (D): N 121.160 121.160 122.129 -0.969 RESID 63 (D): HA 4.502 4.502 4.527 -0.025 RESID 63 (D): C 176.020 176.020 175.763 0.257 RESID 63 (D): CA 55.100 55.100 54.336 0.764 RESID 63 (D): CB 41.720 41.720 40.380 1.340 RESID 63 (D): H 8.099 8.099 8.157 -0.058 RESID 64 (V): N 114.530 114.530 122.464 -7.934 RESID 64 (V): HA 4.441 4.441 4.460 -0.019 RESID 64 (V): C 175.410 175.410 175.204 0.206 RESID 64 (V): CA 57.510 57.510 57.766 -0.256 RESID 64 (V): CB 33.800 33.800 32.268 1.532 RESID 64 (V): H 7.721 7.721 7.500 0.221 RESID 65 (P): HA 4.475 4.475 4.326 0.149 RESID 66 (F): N 113.770 113.770 113.886 -0.116 RESID 66 (F): HA 5.285 5.285 5.029 0.256 RESID 66 (F): H 5.717 5.717 7.198 -1.481 RESID 67 (S): N 116.550 116.550 117.654 -1.104 RESID 67 (S): HA 4.037 4.037 4.005 0.032 RESID 67 (S): C 175.300 175.300 176.446 -1.146 RESID 67 (S): CA 63.030 63.030 61.199 1.831 RESID 67 (S): H 7.521 7.521 7.703 -0.182 RESID 68 (Q): N 120.360 120.360 119.382 0.978 RESID 68 (Q): HA 4.421 4.421 4.253 0.168 RESID 68 (Q): C 177.110 177.110 176.677 0.433 RESID 68 (Q): CA 58.130 58.130 57.832 0.298 RESID 68 (Q): CB 27.340 27.340 28.174 -0.834 RESID 68 (Q): H 9.197 9.197 8.519 0.678 RESID 69 (K): N 118.620 118.620 117.117 1.503 RESID 69 (K): HA 4.598 4.598 4.597 0.001 RESID 69 (K): C 175.180 175.180 174.736 0.444 RESID 69 (K): CA 57.480 57.480 55.431 2.049 RESID 69 (K): CB 34.170 34.170 33.949 0.221 RESID 69 (K): H 8.465 8.465 8.305 0.160 RESID 70 (V): N 117.230 117.230 120.039 -2.809 RESID 70 (V): HA 4.979 4.979 4.662 0.317 RESID 70 (V): C 173.500 173.500 173.815 -0.315 RESID 70 (V): CA 60.820 60.820 60.398 0.422 RESID 70 (V): CB 35.320 35.320 34.603 0.717 RESID 70 (V): H 7.585 7.585 7.616 -0.031 RESID 71 (A): N 129.280 129.280 133.247 -3.967 RESID 71 (A): HA 4.936 4.936 4.742 0.194 RESID 71 (A): C 177.020 177.020 175.718 1.302 RESID 71 (A): CA 51.320 51.320 50.916 0.404 RESID 71 (A): CB 21.190 21.190 19.597 1.593 RESID 71 (A): H 9.009 9.009 9.261 -0.252 RESID 72 (V): N 127.330 127.330 125.328 2.002 RESID 72 (V): HA 5.163 5.163 5.281 -0.118 RESID 72 (V): C 175.860 175.860 175.208 0.652 RESID 72 (V): CA 61.880 61.880 60.364 1.516 RESID 72 (V): CB 33.630 33.630 33.723 -0.093 RESID 72 (V): H 9.082 9.082 8.339 0.743 RESID 73 (S): N 122.040 122.040 123.508 -1.468 RESID 73 (S): HA 4.951 4.951 4.834 0.117 RESID 73 (S): C 173.460 173.460 172.062 1.398 RESID 73 (S): CA 57.220 57.220 57.135 0.085 RESID 73 (S): CB 66.700 66.700 65.944 0.756 RESID 73 (S): H 9.520 9.520 9.128 0.392 RESID 74 (N): N 119.030 119.030 119.941 -0.911 RESID 74 (N): HA 5.005 5.005 4.959 0.046 RESID 74 (N): C 174.040 174.040 174.183 -0.143 RESID 74 (N): CA 54.590 54.590 53.427 1.163 RESID 74 (N): CB 39.580 39.580 39.660 -0.080 RESID 74 (N): H 8.713 8.713 8.485 0.228 RESID 75 (Y): N 124.580 124.580 127.219 -2.639 RESID 75 (Y): HA 4.582 4.582 4.681 -0.099 RESID 75 (Y): C 173.570 173.570 173.451 0.119 RESID 75 (Y): CA 57.480 57.480 58.006 -0.526 RESID 75 (Y): CB 42.490 42.490 41.180 1.310 RESID 75 (Y): H 8.409 8.409 9.308 -0.899 RESID 76 (D): N 128.860 128.860 129.505 -0.645 RESID 76 (D): HA 5.093 5.093 5.254 -0.161 RESID 76 (D): C 174.750 174.750 174.328 0.422 RESID 76 (D): CA 53.420 53.420 53.068 0.352 RESID 76 (D): CB 41.880 41.880 42.530 -0.650 RESID 76 (D): H 8.057 8.057 8.275 -0.218 RESID 77 (S): N 117.800 117.800 121.927 -4.127 RESID 77 (S): HA 4.373 4.373 4.594 -0.221 RESID 77 (S): C 174.680 174.680 173.766 0.914 RESID 77 (S): CA 58.980 58.980 57.290 1.690 RESID 77 (S): CB 65.220 65.220 65.717 -0.497 RESID 77 (S): H 7.594 7.594 8.396 -0.802 RESID 78 (D): N 123.410 123.410 122.103 1.307 RESID 78 (D): HA 4.347 4.347 4.411 -0.064 RESID 78 (D): C 174.720 174.720 176.464 -1.744 RESID 78 (D): CA 55.970 55.970 55.656 0.314 RESID 78 (D): CB 40.190 40.190 40.022 0.168 RESID 78 (D): H 9.089 9.089 8.805 0.284 RESID 79 (G): N 105.240 105.240 103.469 1.771 RESID 79 (G): C 173.930 173.930 173.409 0.521 RESID 79 (G): CA 45.420 45.420 45.317 0.103 RESID 79 (G): H 8.631 8.631 8.217 0.414 RESID 80 (Y): N 118.850 118.850 120.070 -1.220 RESID 80 (Y): HA 4.408 4.408 4.935 -0.527 RESID 80 (Y): C 175.200 175.200 174.593 0.607 RESID 80 (Y): CA 58.260 58.260 57.407 0.852 RESID 80 (Y): CB 40.730 40.730 40.383 0.347 RESID 80 (Y): H 8.228 8.228 8.158 0.070 RESID 81 (V): N 114.830 114.830 116.395 -1.565 RESID 81 (V): HA 5.346 5.346 5.483 -0.137 RESID 81 (V): C 175.580 175.580 175.356 0.224 RESID 81 (V): CA 59.310 59.310 59.389 -0.079 RESID 81 (V): CB 35.590 35.590 34.630 0.960 RESID 81 (V): H 9.058 9.058 9.084 -0.026 RESID 82 (G): N 110.680 110.680 113.579 -2.899 RESID 82 (G): C 174.230 174.230 172.456 1.774 RESID 82 (G): CA 46.930 46.930 45.945 0.985 RESID 82 (G): H 8.439 8.439 9.141 -0.702 RESID 83 (S): N 122.560 122.560 115.447 7.113 RESID 83 (S): HA 5.473 5.473 5.522 -0.049 RESID 83 (S): C 169.920 169.920 172.619 -2.699 RESID 83 (S): CA 58.130 58.130 57.517 0.614 RESID 83 (S): CB 67.720 67.720 67.358 0.363 RESID 83 (S): H 9.289 9.289 8.741 0.548 RESID 84 (Q): N 121.660 121.660 119.999 1.661 RESID 84 (Q): HA 5.439 5.439 5.548 -0.109 RESID 84 (Q): C 173.290 173.290 174.138 -0.848 RESID 84 (Q): CA 53.350 53.350 53.268 0.082 RESID 84 (Q): CB 32.750 32.750 33.166 -0.416 RESID 84 (Q): H 9.227 9.227 9.315 -0.088 RESID 85 (A): N 125.650 125.650 126.294 -0.644 RESID 85 (A): HA 5.647 5.647 5.130 0.517 RESID 85 (A): C 175.950 175.950 175.499 0.451 RESID 85 (A): CA 50.070 50.070 50.426 -0.356 RESID 85 (A): CB 23.150 23.150 21.125 2.025 RESID 85 (A): H 9.565 9.565 9.288 0.277 RESID 86 (V): N 120.460 120.460 126.574 -6.114 RESID 86 (V): HA 4.892 4.892 4.847 0.045 RESID 86 (V): C 175.330 175.330 174.817 0.513 RESID 86 (V): CA 61.020 61.020 61.171 -0.151 RESID 86 (V): CB 34.580 34.580 32.741 1.839 RESID 86 (V): H 8.831 8.831 9.203 -0.372 RESID 87 (F): N 122.820 122.820 125.717 -2.897 RESID 87 (F): HA 6.118 6.118 5.712 0.406 RESID 87 (F): C 174.680 174.680 173.878 0.802 RESID 87 (F): CA 54.270 54.270 54.729 -0.459 RESID 87 (F): CB 42.700 42.700 42.784 -0.084 RESID 87 (F): H 8.367 8.367 9.097 -0.730 RESID 88 (S): N 114.380 114.380 114.978 -0.598 RESID 88 (S): HA 4.943 4.943 4.661 0.282 RESID 88 (S): C 172.100 172.100 173.331 -1.231 RESID 88 (S): CA 57.410 57.410 57.517 -0.107 RESID 88 (S): CB 66.090 66.090 66.035 0.055 RESID 88 (S): H 8.317 8.317 8.883 -0.566 RESID 89 (D): N 120.080 120.080 119.037 1.043 RESID 89 (D): HA 4.026 4.026 4.329 -0.303 RESID 89 (D): C 175.650 175.650 175.484 0.166 RESID 89 (D): CA 56.040 56.040 55.509 0.531 RESID 89 (D): CB 38.980 38.980 40.651 -1.671 RESID 89 (D): H 8.373 8.373 8.519 -0.146 RESID 90 (L): N 120.920 120.920 116.895 4.025 RESID 90 (L): HA 4.327 4.327 4.897 -0.570 RESID 90 (L): C 177.990 177.990 176.935 1.055 RESID 90 (L): CA 55.910 55.910 54.225 1.685 RESID 90 (L): CB 42.610 42.610 43.846 -1.236 RESID 90 (L): H 9.440 9.440 8.291 1.149 RESID 91 (T): N 110.970 110.970 112.841 -1.871 RESID 91 (T): HA 4.652 4.652 5.081 -0.429 RESID 91 (T): C 176.640 176.640 175.994 0.646 RESID 91 (T): CA 60.620 60.620 58.590 2.030 RESID 91 (T): CB 70.760 70.760 70.942 -0.182 RESID 91 (T): H 8.745 8.745 8.459 0.286 RESID 92 (F): N 119.220 119.220 124.289 -5.069 RESID 92 (F): HA 4.320 4.320 4.141 0.179 RESID 92 (F): C 178.830 178.830 176.038 2.792 RESID 92 (F): CA 58.200 58.200 61.400 -3.200 RESID 92 (F): CB 36.020 36.020 39.291 -3.271 RESID 92 (F): H 9.378 9.378 8.760 0.618 RESID 93 (A): N 118.700 118.700 119.824 -1.124 RESID 93 (A): HA 4.234 4.234 3.914 0.320 RESID 93 (A): C 179.900 179.900 178.372 1.528 RESID 93 (A): CA 54.270 54.270 54.095 0.175 RESID 93 (A): CB 19.170 19.170 18.442 0.728 RESID 93 (A): H 8.036 8.036 8.403 -0.367 RESID 94 (E): N 118.280 118.280 118.034 0.246 RESID 94 (E): HA 3.966 3.966 3.908 0.058 RESID 94 (E): C 177.370 177.370 178.268 -0.898 RESID 94 (E): CA 58.000 58.000 57.594 0.406 RESID 94 (E): CB 30.250 30.250 28.950 1.300 RESID 94 (E): H 7.455 7.455 7.626 -0.171 RESID 95 (L): N 117.740 117.740 120.437 -2.697 RESID 95 (L): HA 3.840 3.840 3.872 -0.032 RESID 95 (L): C 177.290 177.290 176.032 1.258 RESID 95 (L): CA 59.900 59.900 59.812 0.088 RESID 95 (L): H 7.121 7.121 6.987 0.134 RESID 96 (P): C 179.870 179.870 178.986 0.884 RESID 96 (P): CA 65.800 65.800 66.181 -0.381 RESID 96 (P): CB 31.600 31.600 31.246 0.354 RESID 97 (Q): N 114.090 114.090 116.387 -2.297 RESID 97 (Q): HA 4.187 4.187 4.134 0.053 RESID 97 (Q): C 177.900 177.900 178.694 -0.794 RESID 97 (Q): CA 57.670 57.670 58.919 -1.249 RESID 97 (Q): CB 29.000 29.000 28.401 0.599 RESID 97 (Q): H 7.787 7.787 7.658 0.129 RESID 98 (L): N 119.820 119.820 120.912 -1.092 RESID 98 (L): HA 3.915 3.915 4.233 -0.318 RESID 98 (L): C 178.030 178.030 177.937 0.093 RESID 98 (L): CA 57.670 57.670 57.242 0.428 RESID 98 (L): CB 42.440 42.440 41.315 1.125 RESID 98 (L): H 8.086 8.086 8.274 -0.188 RESID 99 (A): N 118.210 118.210 121.087 -2.877 RESID 99 (A): HA 3.807 3.807 3.901 -0.094 RESID 99 (A): C 177.090 177.090 179.656 -2.566 RESID 99 (A): CA 54.730 54.730 54.969 -0.239 RESID 99 (A): CB 18.400 18.400 18.120 0.280 RESID 99 (A): H 7.349 7.349 8.289 -0.940 RESID 100 (N): N 112.410 112.410 117.452 -5.042 RESID 100 (N): HA 4.374 4.374 4.358 0.016 RESID 100 (N): C 176.240 176.240 177.870 -1.630 RESID 100 (N): CA 54.270 54.270 56.092 -1.822 RESID 100 (N): CB 38.620 38.620 37.763 0.857 RESID 100 (N): H 7.443 7.443 7.841 -0.398 RESID 101 (M): N 115.650 115.650 121.060 -5.410 RESID 101 (M): HA 3.738 3.738 4.255 -0.517 RESID 101 (M): C 176.070 176.070 178.514 -2.444 RESID 101 (M): CA 59.510 59.510 59.079 0.431 RESID 101 (M): CB 35.170 35.170 32.545 2.625 RESID 101 (M): H 7.733 7.733 7.757 -0.024 RESID 102 (N): N 114.600 114.600 117.693 -3.093 RESID 102 (N): HA 4.832 4.832 4.387 0.445 RESID 102 (N): C 174.870 174.870 177.690 -2.820 RESID 102 (N): CA 53.610 53.610 56.346 -2.736 RESID 102 (N): CB 42.930 42.930 38.380 4.550 RESID 102 (N): H 7.189 7.189 7.935 -0.746 RESID 103 (S): C 175.690 175.690 176.142 -0.452 RESID 103 (S): CA 61.540 61.540 61.800 -0.260 RESID 103 (S): CB 63.350 63.350 62.909 0.441 RESID 104 (D): N 121.490 121.490 122.600 -1.110 RESID 104 (D): HA 4.750 4.750 4.457 0.293 RESID 104 (D): C 176.290 176.290 176.884 -0.594 RESID 104 (D): CA 56.560 56.560 56.495 0.065 RESID 104 (D): CB 41.330 41.330 40.998 0.332 RESID 104 (D): H 8.761 8.761 7.878 0.883 RESID 105 (A): N 121.330 121.330 118.531 2.799 RESID 105 (A): HA 4.352 4.352 4.536 -0.184 RESID 105 (A): C 175.950 175.950 177.307 -1.357 RESID 105 (A): CA 51.970 51.970 52.014 -0.044 RESID 105 (A): CB 18.890 18.890 20.055 -1.165 RESID 105 (A): H 7.847 7.847 7.631 0.216 RESID 106 (A): N 120.580 120.580 120.417 0.163 RESID 106 (A): HA 4.117 4.117 4.465 -0.348 RESID 106 (A): C 178.440 178.440 178.346 0.094 RESID 106 (A): CA 54.460 54.460 52.456 2.004 RESID 106 (A): CB 19.200 19.200 20.538 -1.338 RESID 106 (A): H 7.183 7.183 7.437 -0.254 RESID 107 (G): N 106.130 106.130 108.322 -2.192 RESID 107 (G): C 174.310 174.310 173.509 0.801 RESID 107 (G): CA 45.750 45.750 45.609 0.141 RESID 107 (G): H 8.554 8.554 8.492 0.062 RESID 108 (V): N 121.330 121.330 113.721 7.609 RESID 108 (V): HA 4.525 4.525 4.410 0.115 RESID 108 (V): C 174.360 174.360 173.658 0.702 RESID 108 (V): CA 61.740 61.740 58.935 2.805 RESID 108 (V): CB 32.950 32.950 34.264 -1.314 RESID 108 (V): H 7.806 7.806 7.207 0.599 RESID 109 (N): N 124.120 124.120 118.666 5.454 RESID 109 (N): HA 4.991 4.991 4.967 0.024 RESID 109 (N): C 172.880 172.880 173.659 -0.779 RESID 109 (N): CA 52.830 52.830 52.106 0.724 RESID 109 (N): CB 42.690 42.690 41.247 1.443 RESID 109 (N): H 8.617 8.617 8.516 0.101 RESID 110 (L): N 124.250 124.250 125.953 -1.703 RESID 110 (L): HA 4.768 4.768 4.914 -0.146 RESID 110 (L): C 173.470 173.470 176.374 -2.904 RESID 110 (L): CA 54.990 54.990 54.405 0.585 RESID 110 (L): CB 45.600 45.600 45.130 0.470 RESID 110 (L): H 7.885 7.885 8.536 -0.651 RESID 111 (S): N 116.380 116.380 119.244 -2.864 RESID 111 (S): HA 4.711 4.711 4.721 -0.010 RESID 111 (S): C 172.350 172.350 172.758 -0.408 RESID 111 (S): CA 56.890 56.890 57.021 -0.131 RESID 111 (S): CB 66.410 66.410 65.092 1.318 RESID 111 (S): H 8.681 8.681 9.347 -0.666 RESID 112 (L): N 125.080 125.080 125.448 -0.368 RESID 112 (L): HA 5.078 5.078 5.260 -0.182 RESID 112 (L): C 174.950 174.950 176.954 -2.004 RESID 112 (L): CA 53.480 53.480 54.194 -0.714 RESID 112 (L): CB 46.060 46.060 44.433 1.627 RESID 112 (L): H 8.482 8.482 8.552 -0.070 RESID 113 (R): N 119.310 119.310 120.952 -1.642 RESID 113 (R): HA 4.835 4.835 4.916 -0.081 RESID 113 (R): C 173.170 173.170 174.211 -1.041 RESID 113 (R): CA 54.530 54.530 54.453 0.077 RESID 113 (R): CB 34.090 34.090 34.623 -0.533 RESID 113 (R): H 8.471 8.471 9.192 -0.721 RESID 114 (R): N 122.950 122.950 121.618 1.332 RESID 114 (R): HA 5.274 5.274 4.770 0.504 RESID 114 (R): C 175.810 175.810 175.829 -0.019 RESID 114 (R): CA 54.660 54.660 55.745 -1.085 RESID 114 (R): CB 32.870 32.870 31.544 1.325 RESID 114 (R): H 8.976 8.976 8.718 0.258 RESID 115 (N): N 126.960 126.960 122.245 4.715 RESID 115 (N): HA 4.912 4.912 4.884 0.028 RESID 115 (N): C 175.230 175.230 175.224 0.006 RESID 115 (N): CA 51.910 51.910 51.812 0.098 RESID 115 (N): CB 39.970 39.970 39.574 0.396 RESID 115 (N): H 9.446 9.446 8.928 0.518 RESID 116 (G): N 116.850 116.850 116.825 0.025 RESID 116 (G): H 9.171 9.171 8.545 0.626 RESID 117 (N): N 125.360 125.360 121.776 3.584 RESID 117 (N): HA 4.425 4.425 4.815 -0.390 RESID 117 (N): C 172.050 172.050 173.923 -1.873 RESID 117 (N): CA 53.090 53.090 52.485 0.605 RESID 117 (N): CB 38.690 38.690 40.801 -2.111 RESID 117 (N): H 8.802 8.802 8.194 0.608 RESID 118 (I): N 118.420 118.420 116.846 1.574 RESID 118 (I): HA 4.613 4.613 4.720 -0.107 RESID 118 (I): C 174.560 174.560 173.557 1.003 RESID 118 (I): CA 60.160 60.160 59.864 0.296 RESID 118 (I): CB 40.180 40.180 40.789 -0.609 RESID 118 (I): H 7.661 7.661 8.008 -0.347 RESID 119 (V): N 127.270 127.270 124.239 3.031 RESID 119 (V): HA 4.778 4.778 4.784 -0.006 RESID 119 (V): C 174.400 174.400 175.416 -1.016 RESID 119 (V): CA 62.130 62.130 60.867 1.263 RESID 119 (V): CB 34.290 34.290 33.663 0.627 RESID 119 (V): H 8.921 8.921 8.969 -0.048 RESID 120 (I): N 125.190 125.190 122.045 3.145 RESID 120 (I): HA 4.642 4.642 5.068 -0.426 RESID 120 (I): C 174.760 174.760 173.690 1.070 RESID 120 (I): CA 61.080 61.080 59.093 1.987 RESID 120 (I): CB 42.340 42.340 40.507 1.833 RESID 120 (I): H 8.966 8.966 9.291 -0.325 RESID 121 (L): N 130.790 130.790 127.119 3.671 RESID 121 (L): HA 5.255 5.255 5.095 0.160 RESID 121 (L): C 175.620 175.620 174.625 0.995 RESID 121 (L): CA 53.870 53.870 53.296 0.574 RESID 121 (L): CB 45.380 45.380 44.935 0.445 RESID 121 (L): H 9.469 9.469 9.202 0.267 RESID 122 (E): N 127.240 127.240 127.490 -0.250 RESID 122 (E): HA 5.065 5.065 4.941 0.124 RESID 122 (E): C 175.150 175.150 174.644 0.506 RESID 122 (E): CA 55.380 55.380 54.578 0.802 RESID 122 (E): CB 33.820 33.820 33.706 0.114 RESID 122 (E): H 8.737 8.737 9.241 -0.504 RESID 123 (G): N 110.660 110.660 112.032 -1.372 RESID 123 (G): C 172.210 172.210 171.815 0.395 RESID 123 (G): CA 45.360 45.360 45.163 0.197 RESID 123 (G): H 8.926 8.926 9.051 -0.125 RESID 124 (R): N 122.760 122.760 120.905 1.855 RESID 124 (R): HA 4.971 4.971 5.074 -0.103 RESID 124 (R): C 173.450 173.450 173.904 -0.454 RESID 124 (R): CA 55.640 55.640 54.752 0.888 RESID 124 (R): CB 34.020 34.020 34.560 -0.540 RESID 124 (R): H 8.960 8.960 9.054 -0.094 RESID 125 (A): N 125.310 125.310 124.765 0.545 RESID 125 (A): HA 4.802 4.802 4.692 0.110 RESID 125 (A): C 174.180 174.180 174.733 -0.553 RESID 125 (A): CA 51.060 51.060 51.071 -0.010 RESID 125 (A): CB 22.120 22.120 21.692 0.428 RESID 125 (A): H 8.798 8.798 8.923 -0.125 RESID 126 (D): N 122.090 122.090 126.515 -4.425 RESID 126 (D): HA 4.685 4.685 4.859 -0.174 RESID 126 (D): C 175.550 175.550 176.142 -0.592 RESID 126 (D): CA 53.550 53.550 53.514 0.036 RESID 126 (D): CB 40.850 40.850 41.415 -0.565 RESID 126 (D): H 8.538 8.538 8.808 -0.270 RESID 127 (L): N 126.040 126.040 122.901 3.139 RESID 127 (L): HA 4.715 4.715 4.996 -0.281 RESID 127 (L): C 179.010 179.010 177.318 1.692 RESID 127 (L): CA 54.920 54.920 53.647 1.274 RESID 127 (L): CB 40.180 40.180 41.160 -0.980 RESID 127 (L): H 7.633 7.633 7.877 -0.244 RESID 128 (T): N 117.300 117.300 116.110 1.190 RESID 128 (T): HA 3.431 3.431 4.209 -0.778 RESID 128 (T): C 176.060 176.060 176.307 -0.247 RESID 128 (T): CA 66.910 66.910 66.314 0.596 RESID 128 (T): CB 69.320 69.320 68.601 0.719 RESID 128 (T): H 8.946 8.946 7.915 1.031 RESID 129 (S): N 114.130 114.130 117.465 -3.335 RESID 129 (S): HA 4.438 4.438 4.502 -0.064 RESID 129 (S): C 173.830 173.830 174.128 -0.298 RESID 129 (S): CA 58.980 58.980 58.772 0.208 RESID 129 (S): CB 63.840 63.840 62.965 0.875 RESID 129 (S): H 8.562 8.562 8.336 0.226 RESID 130 (V): N 122.310 122.310 121.624 0.686 RESID 130 (V): HA 4.022 4.022 3.987 0.035 RESID 130 (V): C 175.000 175.000 175.825 -0.825 RESID 130 (V): CA 62.590 62.590 62.831 -0.241 RESID 130 (V): CB 31.930 31.930 32.790 -0.860 RESID 130 (V): H 7.425 7.425 7.101 0.324 RESID 133 (P): C 177.250 177.250 176.421 0.829 RESID 133 (P): CA 64.420 64.420 63.624 0.796 RESID 133 (P): CB 32.260 32.260 32.314 -0.054 RESID 134 (D): N 117.360 117.360 117.630 -0.270 RESID 134 (D): HA 4.846 4.846 4.745 0.101 RESID 134 (D): C 175.760 175.760 175.899 -0.139 RESID 134 (D): CA 53.940 53.940 54.109 -0.169 RESID 134 (D): CB 41.870 41.870 41.777 0.093 RESID 134 (D): H 8.348 8.348 8.202 0.146 RESID 135 (A): N 123.540 123.540 123.551 -0.011 RESID 135 (A): HA 4.283 4.283 4.458 -0.175 RESID 135 (A): C 176.200 176.200 175.925 0.275 RESID 135 (A): CA 54.270 54.270 52.232 2.038 RESID 135 (A): CB 19.890 19.890 19.813 0.077 RESID 135 (A): H 7.338 7.338 7.186 0.152 RESID 136 (D): N 124.730 124.730 123.423 1.307 RESID 136 (D): HA 4.669 4.669 5.035 -0.366 RESID 136 (D): C 173.480 173.480 174.737 -1.257 RESID 136 (D): CA 53.220 53.220 53.248 -0.028 RESID 136 (D): CB 42.540 42.540 43.866 -1.326 RESID 136 (D): H 8.066 8.066 8.683 -0.617 RESID 137 (V): N 125.150 125.150 126.436 -1.286 RESID 137 (V): HA 5.207 5.207 4.950 0.257 RESID 137 (V): C 174.550 174.550 173.950 0.600 RESID 137 (V): CA 61.020 61.020 61.342 -0.322 RESID 137 (V): CB 33.350 33.350 34.129 -0.779 RESID 137 (V): H 8.764 8.764 8.692 0.072 RESID 138 (E): N 126.880 126.880 128.205 -1.325 RESID 138 (E): HA 5.424 5.424 5.379 0.045 RESID 138 (E): C 173.470 173.470 173.969 -0.499 RESID 138 (E): CA 55.250 55.250 54.413 0.837 RESID 138 (E): CB 36.250 36.250 34.141 2.109 RESID 138 (E): H 8.521 8.521 9.347 -0.826 RESID 139 (L): N 126.920 126.920 129.261 -2.341 RESID 139 (L): HA 5.597 5.597 5.657 -0.060 RESID 139 (L): C 174.620 174.620 174.995 -0.375 RESID 139 (L): CA 53.480 53.480 53.333 0.147 RESID 139 (L): CB 46.330 46.330 46.279 0.051 RESID 139 (L): H 8.917 8.917 9.203 -0.286 RESID 140 (T): N 124.170 124.170 124.144 0.026 RESID 140 (T): HA 5.452 5.452 5.188 0.264 RESID 140 (T): C 173.350 173.350 173.233 0.117 RESID 140 (T): CA 62.520 62.520 61.759 0.761 RESID 140 (T): CB 71.080 71.080 70.437 0.643 RESID 140 (T): H 9.026 9.026 9.394 -0.368 RESID 141 (V): N 126.100 126.100 127.863 -1.763 RESID 141 (V): HA 4.803 4.803 5.282 -0.479 RESID 141 (V): C 172.450 172.450 173.712 -1.262 RESID 141 (V): CA 61.150 61.150 60.404 0.746 RESID 141 (V): CB 35.100 35.100 34.742 0.358 RESID 141 (V): H 9.670 9.670 9.434 0.236 RESID 142 (A): N 129.650 129.650 129.889 -0.239 RESID 142 (A): HA 5.301 5.301 5.057 0.244 RESID 142 (A): C 175.870 175.870 175.672 0.198 RESID 142 (A): CA 50.470 50.470 49.623 0.847 RESID 142 (A): CB 21.710 21.710 21.784 -0.074 RESID 142 (A): H 8.770 8.770 9.199 -0.429 RESID 143 (F): N 120.760 120.760 117.988 2.772 RESID 143 (F): HA 4.665 4.665 5.643 -0.978 RESID 143 (F): C 174.760 174.760 174.248 0.512 RESID 143 (F): CA 56.490 56.490 54.181 2.309 RESID 143 (F): CB 41.260 41.260 42.008 -0.748 RESID 143 (F): H 9.313 9.313 8.751 0.562 RESID 144 (P): HA 4.607 4.607 4.528 0.079 RESID 144 (P): C 174.230 174.230 175.712 -1.482 RESID 144 (P): CA 63.440 63.440 63.129 0.311 RESID 144 (P): CB 30.500 30.500 29.756 0.744 RESID 145 (A): N 119.630 119.630 123.243 -3.613 RESID 145 (A): HA 4.407 4.407 4.522 -0.115 RESID 145 (A): C 174.040 174.040 175.702 -1.662 RESID 145 (A): CA 50.400 50.400 51.502 -1.101 RESID 145 (A): CB 23.810 23.810 20.727 3.083 RESID 145 (A): H 7.234 7.234 8.351 -1.117 RESID 146 (A): N 117.290 117.290 120.508 -3.218 RESID 146 (A): HA 3.677 3.677 4.820 -1.143 RESID 146 (A): C 177.360 177.360 175.128 2.232 RESID 146 (A): CA 53.220 53.220 52.223 0.997 RESID 146 (A): CB 18.670 18.670 20.925 -2.255 RESID 146 (A): H 8.190 8.190 7.931 0.259 RESID 147 (V): N 120.660 120.660 123.722 -3.062 RESID 147 (V): HA 3.971 3.971 4.328 -0.357 RESID 147 (V): C 177.840 177.840 176.147 1.693 RESID 147 (V): CA 62.520 62.520 61.926 0.594 RESID 147 (V): CB 32.600 32.600 33.553 -0.953 RESID 147 (V): H 8.153 8.153 8.942 -0.789 RESID 148 (T): N 121.820 121.820 120.529 1.291 RESID 148 (T): HA 4.250 4.250 4.472 -0.222 RESID 148 (T): C 175.570 175.570 175.157 0.413 RESID 148 (T): CA 63.110 63.110 63.048 0.062 RESID 148 (T): CB 68.780 68.780 69.863 -1.083 RESID 148 (T): H 9.060 9.060 8.661 0.399 RESID 149 (S): N 114.900 114.900 116.678 -1.778 RESID 149 (S): HA 4.604 4.604 4.843 -0.239 RESID 149 (S): C 172.740 172.740 172.176 0.564 RESID 149 (S): CA 57.670 57.670 58.450 -0.780 RESID 149 (S): CB 65.060 65.060 65.966 -0.906 RESID 149 (S): H 7.277 7.277 7.747 -0.470 RESID 150 (T): N 117.480 117.480 116.529 0.951 RESID 150 (T): HA 5.180 5.180 4.687 0.493 RESID 150 (T): C 171.280 171.280 173.191 -1.911 RESID 150 (T): CA 60.880 60.880 61.000 -0.120 RESID 150 (T): CB 68.780 68.780 71.097 -2.317 RESID 150 (T): H 8.391 8.391 8.447 -0.056 RESID 151 (N): N 122.630 122.630 123.630 -1.000 RESID 151 (N): HA 5.208 5.208 5.070 0.138 RESID 151 (N): C 176.840 176.840 174.051 2.789 RESID 151 (N): CA 52.370 52.370 52.424 -0.054 RESID 151 (N): CB 38.760 38.760 39.877 -1.117 RESID 151 (N): H 8.258 8.258 9.143 -0.885 RESID 152 (G): N 112.460 112.460 111.274 1.186 RESID 152 (G): C 171.530 171.530 172.241 -0.711 RESID 152 (G): CA 42.610 42.610 45.485 -2.875 RESID 152 (G): H 8.936 8.936 8.181 0.755 RESID 153 (D): N 118.450 118.450 123.644 -5.194 RESID 153 (D): HA 4.641 4.641 4.885 -0.244 RESID 153 (D): C 175.820 175.820 175.269 0.551 RESID 153 (D): CA 53.480 53.480 52.698 0.782 RESID 153 (D): CB 41.800 41.800 42.051 -0.251 RESID 153 (D): H 8.152 8.152 7.892 0.260 RESID 154 (R): N 125.660 125.660 123.846 1.814 RESID 154 (R): HA 4.671 4.671 4.251 0.420 RESID 154 (R): C 176.270 176.270 175.464 0.806 RESID 154 (R): CA 55.970 55.970 56.165 -0.195 RESID 154 (R): CB 29.290 29.290 30.105 -0.815 RESID 154 (R): H 8.461 8.461 8.539 -0.078 RESID 155 (I): N 126.290 126.290 124.719 1.571 RESID 155 (I): HA 4.029 4.029 4.028 0.001 RESID 155 (I): C 176.730 176.730 176.816 -0.086 RESID 155 (I): CA 63.310 63.310 63.217 0.093 RESID 155 (I): CB 37.940 37.940 38.689 -0.749 RESID 155 (I): H 8.199 8.199 8.619 -0.420 RESID 156 (E): N 119.650 119.650 118.093 1.557 RESID 156 (E): HA 4.663 4.663 4.702 -0.039 RESID 156 (E): C 174.910 174.910 175.080 -0.170 RESID 156 (E): CA 54.460 54.460 53.055 1.405 RESID 156 (E): CB 31.790 31.790 29.925 1.865 RESID 156 (E): H 8.380 8.380 7.873 0.507 RESID 157 (P): HA 4.120 4.120 4.414 -0.294 RESID 157 (P): C 177.710 177.710 176.376 1.334 RESID 157 (P): CA 66.910 66.910 64.560 2.350 RESID 157 (P): CB 31.380 31.380 31.871 -0.491 RESID 158 (E): N 112.170 112.170 113.891 -1.721 RESID 158 (E): HA 4.541 4.541 4.468 0.073 RESID 158 (E): C 174.890 174.890 174.213 0.677 RESID 158 (E): CA 57.080 57.080 55.653 1.427 RESID 158 (E): CB 30.370 30.370 30.421 -0.051 RESID 158 (E): H 8.514 8.514 8.575 -0.061 RESID 159 (V): N 118.090 118.090 120.264 -2.174 RESID 159 (V): HA 5.244 5.244 4.552 0.692 RESID 159 (V): C 174.260 174.260 173.866 0.394 RESID 159 (V): CA 61.870 61.870 61.752 0.118 RESID 159 (V): CB 35.240 35.240 35.036 0.204 RESID 159 (V): H 7.489 7.489 7.302 0.187 RESID 160 (V): N 124.000 124.000 126.270 -2.270 RESID 160 (V): HA 4.897 4.897 4.386 0.511 RESID 160 (V): C 172.900 172.900 173.330 -0.430 RESID 160 (V): CA 59.050 59.050 60.171 -1.121 RESID 160 (V): CB 35.040 35.040 35.381 -0.341 RESID 160 (V): H 9.061 9.061 8.992 0.069 RESID 161 (Q): N 124.850 124.850 122.561 2.289 RESID 161 (Q): HA 5.669 5.669 5.285 0.384 RESID 161 (Q): C 174.090 174.090 173.580 0.510 RESID 161 (Q): CA 53.870 53.870 53.792 0.078 RESID 161 (Q): CB 36.590 36.590 33.455 3.135 RESID 161 (Q): H 8.729 8.729 8.499 0.230 RESID 162 (W): N 125.290 125.290 124.003 1.287 RESID 162 (W): HA 4.932 4.932 5.118 -0.186 RESID 162 (W): C 174.970 174.970 175.130 -0.160 RESID 162 (W): CA 58.980 58.980 55.798 3.182 RESID 162 (W): CB 33.210 33.210 33.052 0.158 RESID 162 (W): H 9.737 9.737 9.470 0.267 RESID 163 (K): N 124.450 124.450 124.347 0.103 RESID 163 (K): HA 4.949 4.949 4.694 0.255 RESID 163 (K): C 176.600 176.600 175.809 0.791 RESID 163 (K): CA 55.380 55.380 55.163 0.217 RESID 163 (K): CB 32.200 32.200 32.332 -0.132 RESID 163 (K): H 8.607 8.607 8.638 -0.031 RESID 164 (L): N 126.720 126.720 127.245 -0.525 RESID 164 (L): HA 4.412 4.412 4.564 -0.151 RESID 164 (L): C 176.240 176.240 175.939 0.301 RESID 164 (L): CA 55.710 55.710 53.290 2.420 RESID 164 (L): CB 42.070 42.070 41.370 0.700 RESID 164 (L): H 8.421 8.421 9.109 -0.688 RESID 165 (K): N 124.100 124.100 125.028 -0.928 RESID 165 (K): HA 4.567 4.567 4.879 -0.312 RESID 165 (K): C 174.700 174.700 174.774 -0.074 RESID 165 (K): CA 54.140 54.140 52.342 1.798 RESID 165 (K): CB 33.070 33.070 32.917 0.153 RESID 165 (K): H 8.478 8.478 8.463 0.015 RESID 166 (P): HA 4.308 4.308 4.460 -0.152 RESID 166 (P): C 176.680 176.680 178.299 -1.619 RESID 166 (P): CA 63.570 63.570 62.937 0.633 RESID 166 (P): CB 32.940 32.940 32.355 0.584 RESID 167 (G): N 108.330 108.330 111.354 -3.024 RESID 167 (G): C 173.420 173.420 174.118 -0.698 RESID 167 (G): CA 46.210 46.210 45.795 0.415 RESID 167 (G): H 7.569 7.569 8.555 -0.986 RESID 168 (V): N 109.980 109.980 117.781 -7.801 RESID 168 (V): HA 4.788 4.788 4.640 0.148 RESID 168 (V): C 176.480 176.480 174.703 1.777 RESID 168 (V): CA 59.050 59.050 60.098 -1.048 RESID 168 (V): CB 37.200 37.200 34.743 2.457 RESID 168 (V): H 6.866 6.866 7.366 -0.500 RESID 169 (V): N 125.260 125.260 120.172 5.088 RESID 169 (V): HA 4.753 4.753 4.850 -0.097 RESID 169 (V): C 176.760 176.760 175.411 1.349 RESID 169 (V): CA 62.650 62.650 60.564 2.086 RESID 169 (V): CB 32.150 32.150 34.587 -2.437 RESID 169 (V): H 8.860 8.860 8.309 0.551 RESID 170 (S): N 124.570 124.570 124.601 -0.031 RESID 170 (S): HA 4.986 4.986 4.956 0.030 RESID 170 (S): C 172.580 172.580 172.841 -0.261 RESID 170 (S): CA 59.120 59.120 57.042 2.078 RESID 170 (S): CB 66.220 66.220 66.763 -0.543 RESID 170 (S): H 8.861 8.861 9.062 -0.201 RESID 171 (T): N 114.410 114.410 115.045 -0.635 RESID 171 (T): HA 4.854 4.854 4.869 -0.015 RESID 171 (T): C 174.240 174.240 174.254 -0.014 RESID 171 (T): CA 60.820 60.820 60.898 -0.078 RESID 171 (T): CB 71.260 71.260 70.075 1.185 RESID 171 (T): H 8.426 8.426 8.471 -0.045 RESID 172 (M): N 123.120 123.120 122.748 0.372 RESID 172 (M): HA 4.641 4.641 5.148 -0.507 RESID 172 (M): C 174.230 174.230 174.034 0.196 RESID 172 (M): CA 55.380 55.380 54.088 1.292 RESID 172 (M): CB 35.690 35.690 35.864 -0.174 RESID 172 (M): H 8.340 8.340 9.032 -0.692 RESID 173 (S): N 116.190 116.190 118.509 -2.319 RESID 173 (S): HA 5.369 5.369 5.681 -0.312 RESID 173 (S): C 174.750 174.750 172.586 2.164 RESID 173 (S): CA 56.890 56.890 56.999 -0.109 RESID 173 (S): CB 65.960 65.960 66.356 -0.396 RESID 173 (S): H 8.587 8.587 8.597 -0.010 RESID 174 (A): N 127.330 127.330 127.113 0.217 RESID 174 (A): HA 5.387 5.387 5.126 0.261 RESID 174 (A): C 174.260 174.260 174.915 -0.655 RESID 174 (A): CA 52.700 52.700 52.077 0.624 RESID 174 (A): CB 23.370 23.370 22.939 0.431 RESID 174 (A): H 9.026 9.026 9.081 -0.055 RESID 175 (Q): N 117.210 117.210 122.955 -5.745 RESID 175 (Q): HA 5.610 5.610 5.723 -0.113 RESID 175 (Q): C 173.590 173.590 174.419 -0.829 RESID 175 (Q): CA 54.400 54.400 54.041 0.359 RESID 175 (Q): CB 33.200 33.200 33.019 0.181 RESID 175 (Q): H 8.379 8.379 9.157 -0.778 RESID 176 (A): N 122.060 122.060 124.260 -2.200 RESID 176 (A): HA 4.656 4.656 4.628 0.028 RESID 176 (A): C 174.200 174.200 174.632 -0.432 RESID 176 (A): CA 51.710 51.710 50.955 0.755 RESID 176 (A): CB 24.360 24.360 22.576 1.784 RESID 176 (A): H 8.749 8.749 9.068 -0.319 RESID 177 (R): N 119.960 119.960 120.037 -0.077 RESID 177 (R): HA 5.534 5.534 4.219 1.315 RESID 177 (R): C 176.370 176.370 174.924 1.446 RESID 177 (R): CA 54.660 54.660 55.852 -1.192 RESID 177 (R): CB 32.610 32.610 30.881 1.729 RESID 177 (R): H 7.795 7.795 7.919 -0.124 RESID 178 (Y): N 121.900 121.900 124.329 -2.429 RESID 178 (Y): HA 4.692 4.692 4.634 0.058 RESID 178 (Y): C 173.740 173.740 175.508 -1.768 RESID 178 (Y): CA 58.260 58.260 56.508 1.752 RESID 178 (Y): CB 37.850 37.850 41.839 -3.989 RESID 178 (Y): H 8.574 8.574 8.787 -0.213 RESID 179 (T): N 116.560 116.560 120.752 -4.192 RESID 179 (T): HA 3.723 3.723 4.224 -0.501 RESID 179 (T): C 173.170 173.170 174.150 -0.980 RESID 179 (T): CA 63.770 63.770 63.634 0.136 RESID 179 (T): CB 70.610 70.610 68.355 2.255 RESID 179 (T): H 8.254 8.254 8.569 -0.315 RESID 180 (D): N 125.790 125.790 127.173 -1.383 RESID 180 (D): HA 4.296 4.296 4.518 -0.222 RESID 180 (D): C 175.690 175.690 176.214 -0.524 RESID 180 (D): CA 51.910 51.910 52.540 -0.630 RESID 180 (D): CB 41.980 41.980 42.535 -0.555 RESID 180 (D): H 8.175 8.175 8.927 -0.752 RESID 181 (P): HA 4.337 4.337 4.269 0.068 RESID 181 (P): C 177.880 177.880 177.063 0.817 RESID 181 (P): CA 64.490 64.490 64.569 -0.078 RESID 181 (P): CB 32.220 32.220 32.089 0.131 RESID 182 (N): N 117.380 117.380 113.583 3.797 RESID 182 (N): HA 4.651 4.651 4.675 -0.024 RESID 182 (N): C 175.950 175.950 174.965 0.985 RESID 182 (N): CA 54.590 54.590 53.614 0.976 RESID 182 (N): CB 39.030 39.030 39.084 -0.054 RESID 182 (N): H 8.539 8.539 8.321 0.218 RESID 183 (T): N 112.320 112.320 110.468 1.852 RESID 183 (T): HA 4.313 4.313 4.016 0.297 RESID 183 (T): C 174.800 174.800 173.940 0.860 RESID 183 (T): CA 62.520 62.520 63.298 -0.778 RESID 183 (T): CB 70.020 70.020 66.424 3.596 RESID 183 (T): H 7.733 7.733 7.928 -0.195 RESID 184 (R): N 123.680 123.680 120.362 3.318 RESID 184 (R): HA 4.378 4.378 4.376 0.002 RESID 184 (R): H 7.902 7.902 7.909 -0.007 N HA C CA CB H RESID 17 (E): -0.608 -0.391 0.380 2.092 -1.688 0.257 RESID 18 (N): -0.943 -0.117 0.270 -0.090 1.222 -0.212 RESID 19 (L): -3.099 -0.375 1.535 0.956 1.008 -0.210 RESID 20 (Y): -5.504 -0.104 1.748 0.398 -1.761 0.241 RESID 21 (F): -4.570 -0.238 0.701 1.041 -0.741 -0.066 RESID 22 (Q): -0.012 0.066 -0.419 0.415 0.122 -0.123 RESID 23 (G): -2.115 ----- -0.689 0.075 ----- -0.832 RESID 26 (L): ----- -0.371 0.628 2.134 1.677 ----- RESID 27 (R): 5.233 -0.015 -0.691 0.477 0.942 -0.198 RESID 28 (V): -1.045 0.085 1.172 -0.895 1.139 -0.039 RESID 29 (R): -2.944 -0.077 0.306 0.125 0.639 -0.353 RESID 30 (A): -5.174 0.268 -0.196 0.239 1.431 -0.463 RESID 31 (S): -0.988 -0.227 0.291 -0.345 0.330 -0.133 RESID 32 (I): -0.882 0.547 1.054 -0.376 -0.195 -0.419 RESID 33 (T): 1.329 -0.472 -0.350 0.351 0.392 0.724 RESID 34 (I): 0.785 -0.150 1.679 1.720 -0.542 -0.528 RESID 35 (S): 0.982 -0.123 0.226 0.004 1.067 0.419 RESID 36 (P): ----- ----- -0.771 0.296 0.022 ----- RESID 37 (D): -3.945 0.039 -2.471 -1.150 0.054 -0.603 RESID 38 (D): -0.958 -0.257 -1.227 0.293 -3.834 0.497 RESID 39 (L): -5.197 -0.321 3.465 -0.707 0.098 -0.197 RESID 40 (V): -4.369 0.275 0.260 1.919 -0.841 0.824 RESID 41 (S): 4.275 0.342 -1.021 -0.290 0.993 -0.135 RESID 42 (G): 2.790 ----- 0.082 1.589 ----- -0.324 RESID 43 (E): -0.574 -0.115 0.479 -0.171 0.572 -0.207 RESID 44 (I): -0.418 0.230 -0.323 -0.247 2.484 0.164 RESID 45 (I): -1.733 -0.249 -0.057 1.052 1.941 -0.149 RESID 46 (A): -2.132 -0.175 -1.718 0.795 -0.159 -0.548 RESID 47 (A): -1.219 0.385 -1.348 0.876 2.095 -0.096 RESID 48 (A): -5.184 0.684 -1.672 0.909 1.121 0.488 RESID 53 (S): ----- ----- 0.353 0.906 0.365 ----- RESID 54 (K): 0.503 0.190 -0.405 -1.171 0.199 0.226 RESID 55 (D): 0.502 -0.184 0.805 0.319 -0.437 -0.227 RESID 56 (T): -1.403 -0.032 2.526 0.313 -0.365 -0.160 RESID 57 (G): 0.387 ----- -0.408 0.863 ----- 1.061 RESID 58 (P): ----- -0.080 -1.561 0.414 0.518 ----- RESID 59 (A): -1.221 -0.186 0.335 0.304 1.202 0.301 RESID 60 (L): 0.465 0.445 -1.562 -1.022 -0.226 0.203 RESID 61 (D): -5.845 -0.209 1.588 0.319 -0.281 -0.810 RESID 62 (G): -2.880 ----- 0.504 0.165 ----- 0.650 RESID 63 (D): -0.969 -0.025 0.257 0.764 1.340 -0.058 RESID 64 (V): -7.934 -0.019 0.206 -0.256 1.532 0.221 RESID 65 (P): ----- 0.149 ----- ----- ----- ----- RESID 66 (F): -0.116 0.256 ----- ----- ----- -1.481 RESID 67 (S): -1.104 0.032 -1.146 1.831 ----- -0.182 RESID 68 (Q): 0.978 0.168 0.433 0.298 -0.834 0.678 RESID 69 (K): 1.503 0.001 0.444 2.049 0.221 0.160 RESID 70 (V): -2.809 0.317 -0.315 0.422 0.717 -0.031 RESID 71 (A): -3.967 0.194 1.302 0.404 1.593 -0.252 RESID 72 (V): 2.002 -0.118 0.652 1.516 -0.093 0.743 RESID 73 (S): -1.468 0.117 1.398 0.085 0.756 0.392 RESID 74 (N): -0.911 0.046 -0.143 1.163 -0.080 0.228 RESID 75 (Y): -2.639 -0.099 0.119 -0.526 1.310 -0.899 RESID 76 (D): -0.645 -0.161 0.422 0.352 -0.650 -0.218 RESID 77 (S): -4.127 -0.221 0.914 1.690 -0.497 -0.802 RESID 78 (D): 1.307 -0.064 -1.744 0.314 0.168 0.284 RESID 79 (G): 1.771 ----- 0.521 0.103 ----- 0.414 RESID 80 (Y): -1.220 -0.527 0.607 0.852 0.347 0.070 RESID 81 (V): -1.565 -0.137 0.224 -0.079 0.960 -0.026 RESID 82 (G): -2.899 ----- 1.774 0.985 ----- -0.702 RESID 83 (S): 7.113 -0.049 -2.699 0.614 0.363 0.548 RESID 84 (Q): 1.661 -0.109 -0.848 0.082 -0.416 -0.088 RESID 85 (A): -0.644 0.517 0.451 -0.356 2.025 0.277 RESID 86 (V): -6.114 0.045 0.513 -0.151 1.839 -0.372 RESID 87 (F): -2.897 0.406 0.802 -0.459 -0.084 -0.730 RESID 88 (S): -0.598 0.282 -1.231 -0.107 0.055 -0.566 RESID 89 (D): 1.043 -0.303 0.166 0.531 -1.671 -0.146 RESID 90 (L): 4.025 -0.570 1.055 1.685 -1.236 1.149 RESID 91 (T): -1.871 -0.429 0.646 2.030 -0.182 0.286 RESID 92 (F): -5.069 0.179 2.792 -3.200 -3.271 0.618 RESID 93 (A): -1.124 0.320 1.528 0.175 0.728 -0.367 RESID 94 (E): 0.246 0.058 -0.898 0.406 1.300 -0.171 RESID 95 (L): -2.697 -0.032 1.258 0.088 ----- 0.134 RESID 96 (P): ----- ----- 0.884 -0.381 0.354 ----- RESID 97 (Q): -2.297 0.053 -0.794 -1.249 0.599 0.129 RESID 98 (L): -1.092 -0.318 0.093 0.428 1.125 -0.188 RESID 99 (A): -2.877 -0.094 -2.566 -0.239 0.280 -0.940 RESID 100 (N): -5.042 0.016 -1.630 -1.822 0.857 -0.398 RESID 101 (M): -5.410 -0.517 -2.444 0.431 2.625 -0.024 RESID 102 (N): -3.093 0.445 -2.820 -2.736 4.550 -0.746 RESID 103 (S): ----- ----- -0.452 -0.260 0.441 ----- RESID 104 (D): -1.110 0.293 -0.594 0.065 0.332 0.883 RESID 105 (A): 2.799 -0.184 -1.357 -0.044 -1.165 0.216 RESID 106 (A): 0.163 -0.348 0.094 2.004 -1.338 -0.254 RESID 107 (G): -2.192 ----- 0.801 0.141 ----- 0.062 RESID 108 (V): 7.609 0.115 0.702 2.805 -1.314 0.599 RESID 109 (N): 5.454 0.024 -0.779 0.724 1.443 0.101 RESID 110 (L): -1.703 -0.146 -2.904 0.585 0.470 -0.651 RESID 111 (S): -2.864 -0.010 -0.408 -0.131 1.318 -0.666 RESID 112 (L): -0.368 -0.182 -2.004 -0.714 1.627 -0.070 RESID 113 (R): -1.642 -0.081 -1.041 0.077 -0.533 -0.721 RESID 114 (R): 1.332 0.504 -0.019 -1.085 1.325 0.258 RESID 115 (N): 4.715 0.028 0.006 0.098 0.396 0.518 RESID 116 (G): 0.025 ----- ----- ----- ----- 0.626 RESID 117 (N): 3.584 -0.390 -1.873 0.605 -2.111 0.608 RESID 118 (I): 1.574 -0.107 1.003 0.296 -0.609 -0.347 RESID 119 (V): 3.031 -0.006 -1.016 1.263 0.627 -0.048 RESID 120 (I): 3.145 -0.426 1.070 1.987 1.833 -0.325 RESID 121 (L): 3.671 0.160 0.995 0.574 0.445 0.267 RESID 122 (E): -0.250 0.124 0.506 0.802 0.114 -0.504 RESID 123 (G): -1.372 ----- 0.395 0.197 ----- -0.125 RESID 124 (R): 1.855 -0.103 -0.454 0.888 -0.540 -0.094 RESID 125 (A): 0.545 0.110 -0.553 -0.010 0.428 -0.125 RESID 126 (D): -4.425 -0.174 -0.592 0.036 -0.565 -0.270 RESID 127 (L): 3.139 -0.281 1.692 1.274 -0.980 -0.244 RESID 128 (T): 1.190 -0.778 -0.247 0.596 0.719 1.031 RESID 129 (S): -3.335 -0.064 -0.298 0.208 0.875 0.226 RESID 130 (V): 0.686 0.035 -0.825 -0.241 -0.860 0.324 RESID 133 (P): ----- ----- 0.829 0.796 -0.054 ----- RESID 134 (D): -0.270 0.101 -0.139 -0.169 0.093 0.146 RESID 135 (A): -0.011 -0.175 0.275 2.038 0.077 0.152 RESID 136 (D): 1.307 -0.366 -1.257 -0.028 -1.326 -0.617 RESID 137 (V): -1.286 0.257 0.600 -0.322 -0.779 0.072 RESID 138 (E): -1.325 0.045 -0.499 0.837 2.109 -0.826 RESID 139 (L): -2.341 -0.060 -0.375 0.147 0.051 -0.286 RESID 140 (T): 0.026 0.264 0.117 0.761 0.643 -0.368 RESID 141 (V): -1.763 -0.479 -1.262 0.746 0.358 0.236 RESID 142 (A): -0.239 0.244 0.198 0.847 -0.074 -0.429 RESID 143 (F): 2.772 -0.978 0.512 2.309 -0.748 0.562 RESID 144 (P): ----- 0.079 -1.482 0.311 0.744 ----- RESID 145 (A): -3.613 -0.115 -1.662 -1.101 3.083 -1.117 RESID 146 (A): -3.218 -1.143 2.232 0.997 -2.255 0.259 RESID 147 (V): -3.062 -0.357 1.693 0.594 -0.953 -0.789 RESID 148 (T): 1.291 -0.222 0.413 0.062 -1.083 0.399 RESID 149 (S): -1.778 -0.239 0.564 -0.780 -0.906 -0.470 RESID 150 (T): 0.951 0.493 -1.911 -0.120 -2.317 -0.056 RESID 151 (N): -1.000 0.138 2.789 -0.054 -1.117 -0.885 RESID 152 (G): 1.186 ----- -0.711 -2.875 ----- 0.755 RESID 153 (D): -5.194 -0.244 0.551 0.782 -0.251 0.260 RESID 154 (R): 1.814 0.420 0.806 -0.195 -0.815 -0.078 RESID 155 (I): 1.571 0.001 -0.086 0.093 -0.749 -0.420 RESID 156 (E): 1.557 -0.039 -0.170 1.405 1.865 0.507 RESID 157 (P): ----- -0.294 1.334 2.350 -0.491 ----- RESID 158 (E): -1.721 0.073 0.677 1.427 -0.051 -0.061 RESID 159 (V): -2.174 0.692 0.394 0.118 0.204 0.187 RESID 160 (V): -2.270 0.511 -0.430 -1.121 -0.341 0.069 RESID 161 (Q): 2.289 0.384 0.510 0.078 3.135 0.230 RESID 162 (W): 1.287 -0.186 -0.160 3.182 0.158 0.267 RESID 163 (K): 0.103 0.255 0.791 0.217 -0.132 -0.031 RESID 164 (L): -0.525 -0.151 0.301 2.420 0.700 -0.688 RESID 165 (K): -0.928 -0.312 -0.074 1.798 0.153 0.015 RESID 166 (P): ----- -0.152 -1.619 0.633 0.584 ----- RESID 167 (G): -3.024 ----- -0.698 0.415 ----- -0.986 RESID 168 (V): -7.801 0.148 1.777 -1.048 2.457 -0.500 RESID 169 (V): 5.088 -0.097 1.349 2.086 -2.437 0.551 RESID 170 (S): -0.031 0.030 -0.261 2.078 -0.543 -0.201 RESID 171 (T): -0.635 -0.015 -0.014 -0.078 1.185 -0.045 RESID 172 (M): 0.372 -0.507 0.196 1.292 -0.174 -0.692 RESID 173 (S): -2.319 -0.312 2.164 -0.109 -0.396 -0.010 RESID 174 (A): 0.217 0.261 -0.655 0.624 0.431 -0.055 RESID 175 (Q): -5.745 -0.113 -0.829 0.359 0.181 -0.778 RESID 176 (A): -2.200 0.028 -0.432 0.755 1.784 -0.319 RESID 177 (R): -0.077 1.315 1.446 -1.192 1.729 -0.124 RESID 178 (Y): -2.429 0.058 -1.768 1.752 -3.989 -0.213 RESID 179 (T): -4.192 -0.501 -0.980 0.136 2.255 -0.315 RESID 180 (D): -1.383 -0.222 -0.524 -0.630 -0.555 -0.752 RESID 181 (P): ----- 0.068 0.817 -0.078 0.131 ----- RESID 182 (N): 3.797 -0.024 0.985 0.976 -0.054 0.218 RESID 183 (T): 1.852 0.297 0.860 -0.778 3.596 -0.195 RESID 184 (R): 3.318 0.002 ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 149 Average Difference: 0.710 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 167 Average Difference: 0.020 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 157 Average Difference: -0.026 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 157 Average Difference: -0.384 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 145 Average Difference: -0.243 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 149 Average Difference: 0.069 +/- 0.473 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 124.132 -3.682 RESID 16 (R): HA 4.257 4.257 4.333 -0.076 RESID 16 (R): C 176.490 176.490 175.773 0.717 RESID 16 (R): CA 56.460 56.460 57.265 -0.805 RESID 16 (R): CB 30.980 30.980 30.247 0.733 RESID 16 (R): H 8.246 8.246 8.707 -0.461 RESID 17 (E): N 121.190 121.190 117.168 4.022 RESID 17 (E): HA 4.178 4.178 4.348 -0.171 RESID 17 (E): C 176.230 176.230 175.945 0.285 RESID 17 (E): CA 57.270 57.270 55.360 1.910 RESID 17 (E): CB 30.180 30.180 28.430 1.750 RESID 17 (E): H 8.598 8.598 8.311 0.287 RESID 18 (N): N 119.050 119.050 120.656 -1.606 RESID 18 (N): HA 4.613 4.613 4.716 -0.103 RESID 18 (N): C 174.970 174.970 174.718 0.252 RESID 18 (N): CA 53.410 53.410 53.035 0.375 RESID 18 (N): CB 39.000 39.000 38.746 0.254 RESID 18 (N): H 8.347 8.347 7.704 0.643 RESID 19 (L): N 122.080 122.080 128.705 -6.625 RESID 19 (L): HA 4.180 4.180 4.549 -0.369 RESID 19 (L): C 176.930 176.930 175.955 0.975 RESID 19 (L): CA 55.570 55.570 55.720 -0.150 RESID 19 (L): CB 42.620 42.620 41.842 0.778 RESID 19 (L): H 8.022 8.022 8.803 -0.781 RESID 20 (Y): N 119.750 119.750 126.752 -7.002 RESID 20 (Y): HA 4.490 4.490 4.641 -0.151 RESID 20 (Y): C 175.560 175.560 173.534 2.026 RESID 20 (Y): CA 57.950 57.950 57.559 0.391 RESID 20 (Y): CB 38.850 38.850 38.821 0.029 RESID 20 (Y): H 8.005 8.005 8.192 -0.187 RESID 21 (F): N 121.300 121.300 119.659 1.641 RESID 21 (F): HA 4.537 4.537 4.437 0.100 RESID 21 (F): C 175.350 175.350 174.603 0.747 RESID 21 (F): CA 58.210 58.210 57.836 0.374 RESID 21 (F): CB 39.940 39.940 39.244 0.696 RESID 21 (F): H 8.118 8.118 7.401 0.717 RESID 22 (Q): N 122.100 122.100 121.394 0.706 RESID 22 (Q): HA 4.257 4.257 4.300 -0.043 RESID 22 (Q): C 175.760 175.760 175.003 0.757 RESID 22 (Q): CA 56.020 56.020 55.954 0.066 RESID 22 (Q): CB 29.750 29.750 27.760 1.990 RESID 22 (Q): H 8.202 8.202 8.312 -0.110 RESID 23 (G): N 108.260 108.260 112.887 -4.627 RESID 23 (G): C 173.340 173.340 173.154 0.186 RESID 23 (G): CA 45.340 45.340 45.308 0.032 RESID 23 (G): H 7.529 7.529 9.020 -1.491 RESID 26 (L): HA 4.882 4.882 5.067 -0.185 RESID 26 (L): C 175.590 175.590 174.453 1.137 RESID 26 (L): CA 55.430 55.430 53.498 1.932 RESID 26 (L): CB 46.040 46.040 43.376 2.664 RESID 27 (R): N 127.470 127.470 127.579 -0.109 RESID 27 (R): HA 5.102 5.102 5.136 -0.034 RESID 27 (R): C 173.540 173.540 174.085 -0.545 RESID 27 (R): CA 55.200 55.200 54.113 1.087 RESID 27 (R): CB 34.210 34.210 34.063 0.147 RESID 27 (R): H 9.050 9.050 9.305 -0.255 RESID 28 (V): N 126.200 126.200 122.577 3.623 RESID 28 (V): HA 5.181 5.181 4.950 0.231 RESID 28 (V): C 175.070 175.070 173.922 1.148 RESID 28 (V): CA 60.420 60.420 60.620 -0.200 RESID 28 (V): CB 34.950 34.950 32.746 2.204 RESID 28 (V): H 9.256 9.256 9.015 0.241 RESID 29 (R): N 125.660 125.660 128.806 -3.146 RESID 29 (R): HA 5.261 5.261 5.076 0.185 RESID 29 (R): C 174.450 174.450 174.129 0.321 RESID 29 (R): CA 54.090 54.090 53.769 0.321 RESID 29 (R): CB 34.140 34.140 32.776 1.365 RESID 29 (R): H 8.896 8.896 9.236 -0.340 RESID 30 (A): N 126.340 126.340 130.929 -4.589 RESID 30 (A): HA 5.469 5.469 5.211 0.258 RESID 30 (A): C 175.320 175.320 175.381 -0.061 RESID 30 (A): CA 50.510 50.510 50.293 0.217 RESID 30 (A): CB 22.710 22.710 22.049 0.661 RESID 30 (A): H 8.904 8.904 9.428 -0.524 RESID 31 (S): N 119.770 119.770 120.137 -0.367 RESID 31 (S): HA 5.623 5.623 5.681 -0.058 RESID 31 (S): C 173.740 173.740 173.340 0.400 RESID 31 (S): CA 56.240 56.240 56.616 -0.376 RESID 31 (S): CB 64.840 64.840 64.581 0.259 RESID 31 (S): H 8.985 8.985 9.023 -0.038 RESID 32 (I): N 121.310 121.310 122.496 -1.186 RESID 32 (I): HA 5.247 5.247 4.619 0.628 RESID 32 (I): C 174.970 174.970 173.914 1.056 RESID 32 (I): CA 59.510 59.510 59.729 -0.219 RESID 32 (I): CB 41.850 41.850 41.869 -0.019 RESID 32 (I): H 8.936 8.936 9.273 -0.337 RESID 33 (T): N 122.930 122.930 121.093 1.837 RESID 33 (T): HA 4.881 4.881 5.183 -0.302 RESID 33 (T): C 172.590 172.590 172.934 -0.344 RESID 33 (T): CA 61.930 61.930 61.967 -0.037 RESID 33 (T): CB 71.130 71.130 71.037 0.092 RESID 33 (T): H 9.679 9.679 9.089 0.590 RESID 34 (I): N 128.720 128.720 128.924 -0.204 RESID 34 (I): HA 4.615 4.615 4.820 -0.205 RESID 34 (I): C 175.170 175.170 173.656 1.514 RESID 34 (I): CA 60.680 60.680 59.149 1.531 RESID 34 (I): CB 40.430 40.430 40.073 0.357 RESID 34 (I): H 8.644 8.644 8.950 -0.306 RESID 35 (S): N 125.340 125.340 124.525 0.815 RESID 35 (S): HA 4.897 4.897 4.716 0.181 RESID 35 (S): C 173.700 173.700 173.792 -0.092 RESID 35 (S): CA 56.370 56.370 55.943 0.427 RESID 35 (S): CB 64.510 64.510 64.106 0.404 RESID 35 (S): H 9.413 9.413 9.057 0.356 RESID 36 (P): C 175.420 175.420 176.770 -1.350 RESID 36 (P): CA 64.680 64.680 64.259 0.421 RESID 36 (P): CB 31.770 31.770 31.517 0.253 RESID 37 (D): N 114.040 114.040 117.600 -3.560 RESID 37 (D): HA 4.642 4.642 4.521 0.121 RESID 37 (D): C 173.770 173.770 176.138 -2.368 RESID 37 (D): CA 53.490 53.490 54.838 -1.348 RESID 37 (D): CB 40.490 40.490 41.211 -0.721 RESID 37 (D): H 7.679 7.679 7.551 0.128 RESID 38 (D): N 116.030 116.030 117.227 -1.197 RESID 38 (D): HA 3.969 3.969 4.277 -0.308 RESID 38 (D): C 172.640 172.640 173.996 -1.356 RESID 38 (D): CA 55.550 55.550 55.285 0.265 RESID 38 (D): CB 36.360 36.360 39.892 -3.532 RESID 38 (D): H 8.368 8.368 8.030 0.338 RESID 39 (L): N 113.820 113.820 117.867 -4.047 RESID 39 (L): HA 5.232 5.232 5.479 -0.247 RESID 39 (L): C 177.910 177.910 174.803 3.107 RESID 39 (L): CA 52.750 52.750 53.325 -0.575 RESID 39 (L): CB 45.250 45.250 44.531 0.719 RESID 39 (L): H 7.086 7.086 7.256 -0.170 RESID 40 (V): N 122.460 122.460 127.231 -4.771 RESID 40 (V): HA 5.035 5.035 4.836 0.199 RESID 40 (V): C 175.160 175.160 175.383 -0.223 RESID 40 (V): CA 62.090 62.090 60.476 1.614 RESID 40 (V): CB 34.410 34.410 33.482 0.928 RESID 40 (V): H 10.020 10.020 9.142 0.878 RESID 41 (S): N 121.400 121.400 118.766 2.634 RESID 41 (S): HA 5.077 5.077 4.709 0.368 RESID 41 (S): C 171.710 171.710 172.675 -0.965 RESID 41 (S): CA 56.500 56.500 56.728 -0.228 RESID 41 (S): CB 66.850 66.850 65.913 0.937 RESID 41 (S): H 8.858 8.858 8.992 -0.134 RESID 42 (G): N 108.790 108.790 105.885 2.905 RESID 42 (G): C 170.990 170.990 170.857 0.133 RESID 42 (G): CA 47.100 47.100 45.450 1.650 RESID 42 (G): H 7.738 7.738 7.889 -0.151 RESID 43 (E): N 117.740 117.740 118.093 -0.353 RESID 43 (E): HA 5.418 5.418 5.347 0.071 RESID 43 (E): C 175.080 175.080 174.702 0.378 RESID 43 (E): CA 54.470 54.470 54.712 -0.242 RESID 43 (E): CB 34.550 34.550 33.724 0.826 RESID 43 (E): H 8.506 8.506 8.915 -0.409 RESID 44 (I): N 122.500 122.500 123.750 -1.250 RESID 44 (I): HA 5.020 5.020 4.626 0.394 RESID 44 (I): C 174.100 174.100 174.296 -0.196 RESID 44 (I): CA 59.930 59.930 60.406 -0.476 RESID 44 (I): CB 43.270 43.270 40.291 2.979 RESID 44 (I): H 9.355 9.355 9.219 0.136 RESID 45 (I): N 126.970 126.970 128.767 -1.797 RESID 45 (I): HA 4.211 4.211 4.633 -0.422 RESID 45 (I): C 173.920 173.920 173.880 0.040 RESID 45 (I): CA 60.690 60.690 59.417 1.273 RESID 45 (I): CB 41.580 41.580 39.828 1.752 RESID 45 (I): H 9.053 9.053 9.195 -0.142 RESID 46 (A): N 128.540 128.540 130.661 -2.121 RESID 46 (A): HA 4.950 4.950 4.779 0.171 RESID 46 (A): C 173.270 173.270 175.028 -1.758 RESID 46 (A): CA 50.840 50.840 50.146 0.694 RESID 46 (A): CB 21.020 21.020 20.603 0.417 RESID 46 (A): H 8.611 8.611 9.126 -0.515 RESID 47 (A): N 124.920 124.920 126.511 -1.591 RESID 47 (A): HA 5.210 5.210 4.754 0.456 RESID 47 (A): C 173.720 173.720 175.176 -1.456 RESID 47 (A): CA 51.160 51.160 50.436 0.724 RESID 47 (A): CB 24.340 24.340 21.636 2.704 RESID 47 (A): H 9.068 9.068 8.737 0.331 RESID 48 (A): N 120.770 120.770 126.176 -5.406 RESID 48 (A): HA 5.609 5.609 4.963 0.646 RESID 48 (A): C 173.850 173.850 175.658 -1.808 RESID 48 (A): CA 51.160 51.160 49.733 1.427 RESID 48 (A): CB 23.920 23.920 21.884 2.036 RESID 48 (A): H 9.460 9.460 8.774 0.686 RESID 53 (S): C 174.960 174.960 175.443 -0.483 RESID 53 (S): CA 61.450 61.450 60.416 1.034 RESID 53 (S): CB 63.490 63.490 63.555 -0.065 RESID 54 (K): N 120.010 120.010 119.395 0.615 RESID 54 (K): HA 4.434 4.434 4.550 -0.116 RESID 54 (K): C 176.020 176.020 175.563 0.457 RESID 54 (K): CA 55.670 55.670 56.425 -0.755 RESID 54 (K): CB 32.790 32.790 33.232 -0.442 RESID 54 (K): H 8.065 8.065 7.901 0.164 RESID 55 (D): N 121.500 121.500 121.338 0.162 RESID 55 (D): HA 4.570 4.570 4.764 -0.194 RESID 55 (D): C 176.210 176.210 176.464 -0.254 RESID 55 (D): CA 54.590 54.590 54.437 0.153 RESID 55 (D): CB 42.120 42.120 41.821 0.299 RESID 55 (D): H 7.342 7.342 7.962 -0.620 RESID 56 (T): N 115.620 115.620 113.463 2.157 RESID 56 (T): HA 4.351 4.351 4.384 -0.033 RESID 56 (T): C 175.850 175.850 173.743 2.107 RESID 56 (T): CA 61.770 61.770 61.898 -0.127 RESID 56 (T): CB 69.370 69.370 69.899 -0.529 RESID 56 (T): H 8.279 8.279 8.285 -0.006 RESID 57 (G): N 109.740 109.740 110.240 -0.500 RESID 57 (G): C 171.580 171.580 172.059 -0.479 RESID 57 (G): CA 45.570 45.570 44.666 0.904 RESID 57 (G): H 8.392 8.392 7.808 0.584 RESID 58 (P): HA 4.242 4.242 4.533 -0.291 RESID 58 (P): C 175.250 175.250 175.409 -0.159 RESID 58 (P): CA 63.580 63.580 62.777 0.803 RESID 58 (P): CB 32.650 32.650 33.434 -0.784 RESID 59 (A): N 125.720 125.720 122.204 3.516 RESID 59 (A): HA 4.551 4.551 4.602 -0.051 RESID 59 (A): C 177.290 177.290 176.711 0.579 RESID 59 (A): CA 50.910 50.910 50.448 0.462 RESID 59 (A): CB 21.770 21.770 20.600 1.170 RESID 59 (A): H 8.519 8.519 8.158 0.361 RESID 60 (L): N 121.740 121.740 121.779 -0.039 RESID 60 (L): HA 4.784 4.784 4.286 0.498 RESID 60 (L): C 175.420 175.420 176.878 -1.458 RESID 60 (L): CA 53.280 53.280 54.620 -1.340 RESID 60 (L): CB 42.590 42.590 42.772 -0.182 RESID 60 (L): H 8.363 8.363 8.286 0.077 RESID 61 (D): N 117.480 117.480 122.664 -5.184 RESID 61 (D): HA 4.559 4.559 4.744 -0.185 RESID 61 (D): C 177.190 177.190 175.286 1.904 RESID 61 (D): CA 53.890 53.890 53.482 0.408 RESID 61 (D): CB 41.170 41.170 41.104 0.066 RESID 61 (D): H 7.758 7.758 8.632 -0.874 RESID 62 (G): N 109.820 109.820 111.559 -1.739 RESID 62 (G): C 173.360 173.360 172.637 0.723 RESID 62 (G): CA 45.130 45.130 45.087 0.043 RESID 62 (G): H 8.656 8.656 7.863 0.793 RESID 63 (D): N 121.160 121.160 123.459 -2.299 RESID 63 (D): HA 4.502 4.502 4.568 -0.066 RESID 63 (D): C 176.020 176.020 176.155 -0.135 RESID 63 (D): CA 55.100 55.100 53.994 1.106 RESID 63 (D): CB 41.720 41.720 41.182 0.538 RESID 63 (D): H 8.099 8.099 7.986 0.113 RESID 64 (V): N 114.530 114.530 122.518 -7.988 RESID 64 (V): HA 4.441 4.441 4.601 -0.160 RESID 64 (V): C 175.410 175.410 174.357 1.053 RESID 64 (V): CA 57.510 57.510 58.145 -0.636 RESID 64 (V): CB 33.800 33.800 32.780 1.020 RESID 64 (V): H 7.721 7.721 7.999 -0.278 RESID 65 (P): HA 4.475 4.475 4.326 0.149 RESID 66 (F): N 113.770 113.770 112.030 1.740 RESID 66 (F): HA 5.285 5.285 5.001 0.284 RESID 66 (F): H 5.717 5.717 7.258 -1.541 RESID 67 (S): N 116.550 116.550 118.245 -1.695 RESID 67 (S): HA 4.037 4.037 3.942 0.095 RESID 67 (S): C 175.300 175.300 176.524 -1.224 RESID 67 (S): CA 63.030 63.030 62.619 0.411 RESID 67 (S): H 7.521 7.521 7.679 -0.158 RESID 68 (Q): N 120.360 120.360 118.463 1.897 RESID 68 (Q): HA 4.421 4.421 4.205 0.216 RESID 68 (Q): C 177.110 177.110 176.832 0.278 RESID 68 (Q): CA 58.130 58.130 58.030 0.100 RESID 68 (Q): CB 27.340 27.340 28.043 -0.703 RESID 68 (Q): H 9.197 9.197 8.580 0.617 RESID 69 (K): N 118.620 118.620 116.339 2.281 RESID 69 (K): HA 4.598 4.598 4.564 0.034 RESID 69 (K): C 175.180 175.180 175.126 0.054 RESID 69 (K): CA 57.480 57.480 55.327 2.153 RESID 69 (K): CB 34.170 34.170 33.951 0.219 RESID 69 (K): H 8.465 8.465 8.393 0.072 RESID 70 (V): N 117.230 117.230 120.602 -3.372 RESID 70 (V): HA 4.979 4.979 4.633 0.346 RESID 70 (V): C 173.500 173.500 174.181 -0.681 RESID 70 (V): CA 60.820 60.820 60.134 0.686 RESID 70 (V): CB 35.320 35.320 34.104 1.216 RESID 70 (V): H 7.585 7.585 7.604 -0.019 RESID 71 (A): N 129.280 129.280 133.453 -4.173 RESID 71 (A): HA 4.936 4.936 4.769 0.167 RESID 71 (A): C 177.020 177.020 175.725 1.295 RESID 71 (A): CA 51.320 51.320 50.715 0.605 RESID 71 (A): CB 21.190 21.190 20.265 0.925 RESID 71 (A): H 9.009 9.009 9.257 -0.248 RESID 72 (V): N 127.330 127.330 125.331 1.999 RESID 72 (V): HA 5.163 5.163 5.263 -0.100 RESID 72 (V): C 175.860 175.860 175.003 0.857 RESID 72 (V): CA 61.880 61.880 60.271 1.609 RESID 72 (V): CB 33.630 33.630 33.316 0.314 RESID 72 (V): H 9.082 9.082 8.597 0.485 RESID 73 (S): N 122.040 122.040 124.682 -2.642 RESID 73 (S): HA 4.951 4.951 4.849 0.102 RESID 73 (S): C 173.460 173.460 172.296 1.164 RESID 73 (S): CA 57.220 57.220 56.730 0.490 RESID 73 (S): CB 66.700 66.700 66.055 0.645 RESID 73 (S): H 9.520 9.520 9.236 0.284 RESID 74 (N): N 119.030 119.030 119.866 -0.836 RESID 74 (N): HA 5.005 5.005 4.708 0.297 RESID 74 (N): C 174.040 174.040 174.444 -0.404 RESID 74 (N): CA 54.590 54.590 53.724 0.867 RESID 74 (N): CB 39.580 39.580 39.503 0.077 RESID 74 (N): H 8.713 8.713 8.535 0.178 RESID 75 (Y): N 124.580 124.580 128.220 -3.640 RESID 75 (Y): HA 4.582 4.582 4.666 -0.084 RESID 75 (Y): C 173.570 173.570 173.501 0.069 RESID 75 (Y): CA 57.480 57.480 57.423 0.057 RESID 75 (Y): CB 42.490 42.490 41.341 1.149 RESID 75 (Y): H 8.409 8.409 9.124 -0.715 RESID 76 (D): N 128.860 128.860 129.693 -0.833 RESID 76 (D): HA 5.093 5.093 5.264 -0.171 RESID 76 (D): C 174.750 174.750 174.357 0.393 RESID 76 (D): CA 53.420 53.420 53.298 0.122 RESID 76 (D): CB 41.880 41.880 42.367 -0.487 RESID 76 (D): H 8.057 8.057 8.237 -0.180 RESID 77 (S): N 117.800 117.800 121.718 -3.918 RESID 77 (S): HA 4.373 4.373 4.688 -0.315 RESID 77 (S): C 174.680 174.680 173.508 1.172 RESID 77 (S): CA 58.980 58.980 58.066 0.914 RESID 77 (S): CB 65.220 65.220 64.774 0.446 RESID 77 (S): H 7.594 7.594 8.152 -0.558 RESID 78 (D): N 123.410 123.410 124.937 -1.527 RESID 78 (D): HA 4.347 4.347 4.464 -0.117 RESID 78 (D): C 174.720 174.720 176.000 -1.280 RESID 78 (D): CA 55.970 55.970 55.577 0.393 RESID 78 (D): CB 40.190 40.190 40.536 -0.346 RESID 78 (D): H 9.089 9.089 8.907 0.182 RESID 79 (G): N 105.240 105.240 101.677 3.563 RESID 79 (G): C 173.930 173.930 174.175 -0.245 RESID 79 (G): CA 45.420 45.420 45.017 0.403 RESID 79 (G): H 8.631 8.631 8.260 0.371 RESID 80 (Y): N 118.850 118.850 120.865 -2.015 RESID 80 (Y): HA 4.408 4.408 4.924 -0.516 RESID 80 (Y): C 175.200 175.200 175.300 -0.100 RESID 80 (Y): CA 58.260 58.260 58.301 -0.041 RESID 80 (Y): CB 40.730 40.730 40.377 0.353 RESID 80 (Y): H 8.228 8.228 8.078 0.150 RESID 81 (V): N 114.830 114.830 116.449 -1.619 RESID 81 (V): HA 5.346 5.346 5.567 -0.221 RESID 81 (V): C 175.580 175.580 175.020 0.560 RESID 81 (V): CA 59.310 59.310 59.287 0.023 RESID 81 (V): CB 35.590 35.590 34.627 0.963 RESID 81 (V): H 9.058 9.058 8.621 0.437 RESID 82 (G): N 110.680 110.680 113.456 -2.776 RESID 82 (G): C 174.230 174.230 172.355 1.875 RESID 82 (G): CA 46.930 46.930 45.810 1.120 RESID 82 (G): H 8.439 8.439 9.160 -0.721 RESID 83 (S): N 122.560 122.560 115.391 7.169 RESID 83 (S): HA 5.473 5.473 5.476 -0.003 RESID 83 (S): C 169.920 169.920 172.956 -3.036 RESID 83 (S): CA 58.130 58.130 56.545 1.585 RESID 83 (S): CB 67.720 67.720 67.037 0.683 RESID 83 (S): H 9.289 9.289 8.778 0.511 RESID 84 (Q): N 121.660 121.660 118.204 3.456 RESID 84 (Q): HA 5.439 5.439 5.542 -0.103 RESID 84 (Q): C 173.290 173.290 174.022 -0.732 RESID 84 (Q): CA 53.350 53.350 54.030 -0.680 RESID 84 (Q): CB 32.750 32.750 32.977 -0.227 RESID 84 (Q): H 9.227 9.227 9.149 0.078 RESID 85 (A): N 125.650 125.650 127.946 -2.296 RESID 85 (A): HA 5.647 5.647 5.094 0.553 RESID 85 (A): C 175.950 175.950 175.437 0.513 RESID 85 (A): CA 50.070 50.070 50.449 -0.379 RESID 85 (A): CB 23.150 23.150 20.888 2.262 RESID 85 (A): H 9.565 9.565 9.290 0.275 RESID 86 (V): N 120.460 120.460 126.467 -6.007 RESID 86 (V): HA 4.892 4.892 4.789 0.103 RESID 86 (V): C 175.330 175.330 174.827 0.503 RESID 86 (V): CA 61.020 61.020 61.165 -0.145 RESID 86 (V): CB 34.580 34.580 32.865 1.715 RESID 86 (V): H 8.831 8.831 9.116 -0.285 RESID 87 (F): N 122.820 122.820 125.636 -2.816 RESID 87 (F): HA 6.118 6.118 5.921 0.197 RESID 87 (F): C 174.680 174.680 174.164 0.516 RESID 87 (F): CA 54.270 54.270 54.602 -0.332 RESID 87 (F): CB 42.700 42.700 42.783 -0.083 RESID 87 (F): H 8.367 8.367 9.110 -0.743 RESID 88 (S): N 114.380 114.380 115.660 -1.280 RESID 88 (S): HA 4.943 4.943 4.583 0.360 RESID 88 (S): C 172.100 172.100 173.552 -1.452 RESID 88 (S): CA 57.410 57.410 57.247 0.163 RESID 88 (S): CB 66.090 66.090 66.122 -0.032 RESID 88 (S): H 8.317 8.317 8.770 -0.453 RESID 89 (D): N 120.080 120.080 119.542 0.538 RESID 89 (D): HA 4.026 4.026 4.327 -0.301 RESID 89 (D): C 175.650 175.650 174.675 0.975 RESID 89 (D): CA 56.040 56.040 55.345 0.695 RESID 89 (D): CB 38.980 38.980 40.348 -1.368 RESID 89 (D): H 8.373 8.373 8.548 -0.175 RESID 90 (L): N 120.920 120.920 116.454 4.466 RESID 90 (L): HA 4.327 4.327 5.021 -0.694 RESID 90 (L): C 177.990 177.990 176.887 1.103 RESID 90 (L): CA 55.910 55.910 53.275 2.635 RESID 90 (L): CB 42.610 42.610 45.009 -2.399 RESID 90 (L): H 9.440 9.440 8.171 1.269 RESID 91 (T): N 110.970 110.970 113.931 -2.961 RESID 91 (T): HA 4.652 4.652 5.093 -0.441 RESID 91 (T): C 176.640 176.640 176.175 0.465 RESID 91 (T): CA 60.620 60.620 58.559 2.061 RESID 91 (T): CB 70.760 70.760 70.930 -0.170 RESID 91 (T): H 8.745 8.745 9.048 -0.303 RESID 92 (F): N 119.220 119.220 123.841 -4.621 RESID 92 (F): HA 4.320 4.320 4.139 0.181 RESID 92 (F): C 178.830 178.830 176.642 2.188 RESID 92 (F): CA 58.200 58.200 62.283 -4.083 RESID 92 (F): CB 36.020 36.020 39.265 -3.245 RESID 92 (F): H 9.378 9.378 8.877 0.501 RESID 93 (A): N 118.700 118.700 119.550 -0.850 RESID 93 (A): HA 4.234 4.234 4.037 0.197 RESID 93 (A): C 179.900 179.900 178.694 1.206 RESID 93 (A): CA 54.270 54.270 54.476 -0.206 RESID 93 (A): CB 19.170 19.170 18.394 0.776 RESID 93 (A): H 8.036 8.036 8.759 -0.723 RESID 94 (E): N 118.280 118.280 117.596 0.684 RESID 94 (E): HA 3.966 3.966 4.008 -0.042 RESID 94 (E): C 177.370 177.370 178.102 -0.732 RESID 94 (E): CA 58.000 58.000 57.298 0.702 RESID 94 (E): CB 30.250 30.250 29.205 1.045 RESID 94 (E): H 7.455 7.455 7.710 -0.255 RESID 95 (L): N 117.740 117.740 121.672 -3.932 RESID 95 (L): HA 3.840 3.840 3.999 -0.159 RESID 95 (L): C 177.290 177.290 175.462 1.828 RESID 95 (L): CA 59.900 59.900 59.704 0.196 RESID 95 (L): H 7.121 7.121 7.384 -0.263 RESID 96 (P): C 179.870 179.870 178.631 1.239 RESID 96 (P): CA 65.800 65.800 65.177 0.623 RESID 96 (P): CB 31.600 31.600 31.150 0.450 RESID 97 (Q): N 114.090 114.090 117.847 -3.757 RESID 97 (Q): HA 4.187 4.187 4.136 0.051 RESID 97 (Q): C 177.900 177.900 178.489 -0.589 RESID 97 (Q): CA 57.670 57.670 58.737 -1.067 RESID 97 (Q): CB 29.000 29.000 28.876 0.124 RESID 97 (Q): H 7.787 7.787 7.469 0.318 RESID 98 (L): N 119.820 119.820 115.286 4.534 RESID 98 (L): HA 3.915 3.915 4.584 -0.669 RESID 98 (L): C 178.030 178.030 177.555 0.475 RESID 98 (L): CA 57.670 57.670 57.005 0.665 RESID 98 (L): CB 42.440 42.440 41.189 1.251 RESID 98 (L): H 8.086 8.086 8.037 0.049 RESID 99 (A): N 118.210 118.210 121.253 -3.043 RESID 99 (A): HA 3.807 3.807 4.076 -0.269 RESID 99 (A): C 177.090 177.090 179.061 -1.971 RESID 99 (A): CA 54.730 54.730 54.486 0.243 RESID 99 (A): CB 18.400 18.400 18.053 0.347 RESID 99 (A): H 7.349 7.349 7.777 -0.428 RESID 100 (N): N 112.410 112.410 117.491 -5.081 RESID 100 (N): HA 4.374 4.374 4.399 -0.025 RESID 100 (N): C 176.240 176.240 177.401 -1.161 RESID 100 (N): CA 54.270 54.270 56.439 -2.169 RESID 100 (N): CB 38.620 38.620 38.284 0.336 RESID 100 (N): H 7.443 7.443 7.538 -0.095 RESID 101 (M): N 115.650 115.650 121.548 -5.898 RESID 101 (M): HA 3.738 3.738 4.046 -0.308 RESID 101 (M): C 176.070 176.070 178.530 -2.460 RESID 101 (M): CA 59.510 59.510 59.382 0.128 RESID 101 (M): CB 35.170 35.170 32.603 2.567 RESID 101 (M): H 7.733 7.733 8.095 -0.362 RESID 102 (N): N 114.600 114.600 117.145 -2.545 RESID 102 (N): HA 4.832 4.832 4.385 0.447 RESID 102 (N): C 174.870 174.870 177.726 -2.856 RESID 102 (N): CA 53.610 53.610 56.337 -2.728 RESID 102 (N): CB 42.930 42.930 38.643 4.287 RESID 102 (N): H 7.189 7.189 8.361 -1.172 RESID 103 (S): C 175.690 175.690 176.432 -0.742 RESID 103 (S): CA 61.540 61.540 61.716 -0.176 RESID 103 (S): CB 63.350 63.350 62.569 0.781 RESID 104 (D): N 121.490 121.490 122.848 -1.358 RESID 104 (D): HA 4.750 4.750 4.493 0.257 RESID 104 (D): C 176.290 176.290 177.146 -0.856 RESID 104 (D): CA 56.560 56.560 56.546 0.014 RESID 104 (D): CB 41.330 41.330 40.903 0.428 RESID 104 (D): H 8.761 8.761 7.909 0.852 RESID 105 (A): N 121.330 121.330 119.321 2.009 RESID 105 (A): HA 4.352 4.352 4.464 -0.112 RESID 105 (A): C 175.950 175.950 177.237 -1.287 RESID 105 (A): CA 51.970 51.970 52.694 -0.724 RESID 105 (A): CB 18.890 18.890 19.830 -0.940 RESID 105 (A): H 7.847 7.847 7.727 0.120 RESID 106 (A): N 120.580 120.580 121.116 -0.536 RESID 106 (A): HA 4.117 4.117 4.488 -0.371 RESID 106 (A): C 178.440 178.440 178.124 0.316 RESID 106 (A): CA 54.460 54.460 52.234 2.225 RESID 106 (A): CB 19.200 19.200 20.313 -1.113 RESID 106 (A): H 7.183 7.183 7.625 -0.442 RESID 107 (G): N 106.130 106.130 107.441 -1.311 RESID 107 (G): C 174.310 174.310 173.105 1.205 RESID 107 (G): CA 45.750 45.750 45.337 0.413 RESID 107 (G): H 8.554 8.554 8.661 -0.107 RESID 108 (V): N 121.330 121.330 115.633 5.697 RESID 108 (V): HA 4.525 4.525 5.070 -0.545 RESID 108 (V): C 174.360 174.360 174.672 -0.312 RESID 108 (V): CA 61.740 61.740 59.628 2.112 RESID 108 (V): CB 32.950 32.950 34.090 -1.140 RESID 108 (V): H 7.806 7.806 7.297 0.509 RESID 109 (N): N 124.120 124.120 121.366 2.754 RESID 109 (N): HA 4.991 4.991 4.944 0.047 RESID 109 (N): C 172.880 172.880 173.750 -0.870 RESID 109 (N): CA 52.830 52.830 52.178 0.652 RESID 109 (N): CB 42.690 42.690 41.364 1.326 RESID 109 (N): H 8.617 8.617 8.819 -0.203 RESID 110 (L): N 124.250 124.250 123.662 0.588 RESID 110 (L): HA 4.768 4.768 4.481 0.287 RESID 110 (L): C 173.470 173.470 175.210 -1.740 RESID 110 (L): CA 54.990 54.990 54.413 0.577 RESID 110 (L): CB 45.600 45.600 43.943 1.657 RESID 110 (L): H 7.885 7.885 8.428 -0.543 RESID 111 (S): N 116.380 116.380 120.540 -4.160 RESID 111 (S): HA 4.711 4.711 4.914 -0.203 RESID 111 (S): C 172.350 172.350 172.425 -0.075 RESID 111 (S): CA 56.890 56.890 56.831 0.058 RESID 111 (S): CB 66.410 66.410 64.405 2.005 RESID 111 (S): H 8.681 8.681 8.916 -0.235 RESID 112 (L): N 125.080 125.080 123.993 1.087 RESID 112 (L): HA 5.078 5.078 5.537 -0.459 RESID 112 (L): C 174.950 174.950 175.521 -0.571 RESID 112 (L): CA 53.480 53.480 53.783 -0.304 RESID 112 (L): CB 46.060 46.060 45.773 0.287 RESID 112 (L): H 8.482 8.482 8.400 0.082 RESID 113 (R): N 119.310 119.310 119.731 -0.421 RESID 113 (R): HA 4.835 4.835 4.957 -0.122 RESID 113 (R): C 173.170 173.170 173.994 -0.824 RESID 113 (R): CA 54.530 54.530 53.600 0.930 RESID 113 (R): CB 34.090 34.090 34.874 -0.784 RESID 113 (R): H 8.471 8.471 9.274 -0.803 RESID 114 (R): N 122.950 122.950 122.432 0.518 RESID 114 (R): HA 5.274 5.274 4.671 0.603 RESID 114 (R): C 175.810 175.810 175.486 0.324 RESID 114 (R): CA 54.660 54.660 55.497 -0.837 RESID 114 (R): CB 32.870 32.870 31.434 1.435 RESID 114 (R): H 8.976 8.976 8.678 0.298 RESID 115 (N): N 126.960 126.960 125.366 1.594 RESID 115 (N): HA 4.912 4.912 4.839 0.073 RESID 115 (N): C 175.230 175.230 174.928 0.302 RESID 115 (N): CA 51.910 51.910 51.805 0.105 RESID 115 (N): CB 39.970 39.970 39.552 0.418 RESID 115 (N): H 9.446 9.446 9.029 0.417 RESID 116 (G): N 116.850 116.850 115.778 1.072 RESID 116 (G): H 9.171 9.171 8.671 0.500 RESID 117 (N): N 125.360 125.360 121.785 3.575 RESID 117 (N): HA 4.425 4.425 4.778 -0.353 RESID 117 (N): C 172.050 172.050 174.466 -2.416 RESID 117 (N): CA 53.090 53.090 52.734 0.356 RESID 117 (N): CB 38.690 38.690 40.600 -1.910 RESID 117 (N): H 8.802 8.802 8.133 0.669 RESID 118 (I): N 118.420 118.420 116.006 2.414 RESID 118 (I): HA 4.613 4.613 4.347 0.266 RESID 118 (I): C 174.560 174.560 173.523 1.037 RESID 118 (I): CA 60.160 60.160 60.400 -0.240 RESID 118 (I): CB 40.180 40.180 40.041 0.139 RESID 118 (I): H 7.661 7.661 7.976 -0.315 RESID 119 (V): N 127.270 127.270 123.022 4.248 RESID 119 (V): HA 4.778 4.778 4.707 0.071 RESID 119 (V): C 174.400 174.400 175.007 -0.607 RESID 119 (V): CA 62.130 62.130 60.478 1.652 RESID 119 (V): CB 34.290 34.290 34.249 0.041 RESID 119 (V): H 8.921 8.921 8.568 0.353 RESID 120 (I): N 125.190 125.190 121.629 3.561 RESID 120 (I): HA 4.642 4.642 4.757 -0.115 RESID 120 (I): C 174.760 174.760 173.471 1.289 RESID 120 (I): CA 61.080 61.080 59.370 1.710 RESID 120 (I): CB 42.340 42.340 40.403 1.937 RESID 120 (I): H 8.966 8.966 9.222 -0.256 RESID 121 (L): N 130.790 130.790 127.345 3.445 RESID 121 (L): HA 5.255 5.255 5.301 -0.046 RESID 121 (L): C 175.620 175.620 174.485 1.135 RESID 121 (L): CA 53.870 53.870 53.403 0.467 RESID 121 (L): CB 45.380 45.380 45.458 -0.078 RESID 121 (L): H 9.469 9.469 9.034 0.435 RESID 122 (E): N 127.240 127.240 123.496 3.744 RESID 122 (E): HA 5.065 5.065 5.258 -0.193 RESID 122 (E): C 175.150 175.150 174.809 0.341 RESID 122 (E): CA 55.380 55.380 54.210 1.170 RESID 122 (E): CB 33.820 33.820 33.502 0.318 RESID 122 (E): H 8.737 8.737 9.304 -0.567 RESID 123 (G): N 110.660 110.660 109.705 0.955 RESID 123 (G): C 172.210 172.210 172.089 0.121 RESID 123 (G): CA 45.360 45.360 44.731 0.629 RESID 123 (G): H 8.926 8.926 9.147 -0.221 RESID 124 (R): N 122.760 122.760 117.884 4.876 RESID 124 (R): HA 4.971 4.971 5.042 -0.071 RESID 124 (R): C 173.450 173.450 173.824 -0.374 RESID 124 (R): CA 55.640 55.640 54.687 0.953 RESID 124 (R): CB 34.020 34.020 35.797 -1.777 RESID 124 (R): H 8.960 8.960 8.267 0.693 RESID 125 (A): N 125.310 125.310 123.257 2.053 RESID 125 (A): HA 4.802 4.802 4.957 -0.155 RESID 125 (A): C 174.180 174.180 174.926 -0.746 RESID 125 (A): CA 51.060 51.060 50.628 0.432 RESID 125 (A): CB 22.120 22.120 21.415 0.705 RESID 125 (A): H 8.798 8.798 8.907 -0.109 RESID 126 (D): N 122.090 122.090 125.217 -3.127 RESID 126 (D): HA 4.685 4.685 4.959 -0.274 RESID 126 (D): C 175.550 175.550 175.556 -0.006 RESID 126 (D): CA 53.550 53.550 53.116 0.434 RESID 126 (D): CB 40.850 40.850 41.498 -0.648 RESID 126 (D): H 8.538 8.538 8.751 -0.213 RESID 127 (L): N 126.040 126.040 121.731 4.309 RESID 127 (L): HA 4.715 4.715 5.015 -0.300 RESID 127 (L): C 179.010 179.010 177.140 1.870 RESID 127 (L): CA 54.920 54.920 53.832 1.088 RESID 127 (L): CB 40.180 40.180 41.263 -1.083 RESID 127 (L): H 7.633 7.633 7.718 -0.085 RESID 128 (T): N 117.300 117.300 114.188 3.112 RESID 128 (T): HA 3.431 3.431 4.159 -0.728 RESID 128 (T): C 176.060 176.060 176.319 -0.259 RESID 128 (T): CA 66.910 66.910 65.466 1.444 RESID 128 (T): CB 69.320 69.320 68.454 0.866 RESID 128 (T): H 8.946 8.946 7.761 1.185 RESID 129 (S): N 114.130 114.130 117.232 -3.102 RESID 129 (S): HA 4.438 4.438 4.331 0.107 RESID 129 (S): C 173.830 173.830 174.809 -0.979 RESID 129 (S): CA 58.980 58.980 59.370 -0.390 RESID 129 (S): CB 63.840 63.840 62.850 0.990 RESID 129 (S): H 8.562 8.562 8.255 0.307 RESID 130 (V): N 122.310 122.310 121.159 1.151 RESID 130 (V): HA 4.022 4.022 3.797 0.225 RESID 130 (V): C 175.000 175.000 175.491 -0.491 RESID 130 (V): CA 62.590 62.590 63.065 -0.475 RESID 130 (V): CB 31.930 31.930 29.726 2.204 RESID 130 (V): H 7.425 7.425 7.711 -0.286 RESID 133 (P): C 177.250 177.250 176.390 0.860 RESID 133 (P): CA 64.420 64.420 64.141 0.279 RESID 133 (P): CB 32.260 32.260 32.156 0.104 RESID 134 (D): N 117.360 117.360 118.276 -0.916 RESID 134 (D): HA 4.846 4.846 4.740 0.106 RESID 134 (D): C 175.760 175.760 174.834 0.926 RESID 134 (D): CA 53.940 53.940 52.947 0.993 RESID 134 (D): CB 41.870 41.870 41.929 -0.059 RESID 134 (D): H 8.348 8.348 8.690 -0.342 RESID 135 (A): N 123.540 123.540 121.573 1.967 RESID 135 (A): HA 4.283 4.283 5.454 -1.171 RESID 135 (A): C 176.200 176.200 176.490 -0.290 RESID 135 (A): CA 54.270 54.270 50.712 3.558 RESID 135 (A): CB 19.890 19.890 20.719 -0.829 RESID 135 (A): H 7.338 7.338 7.168 0.170 RESID 136 (D): N 124.730 124.730 121.749 2.981 RESID 136 (D): HA 4.669 4.669 5.090 -0.421 RESID 136 (D): C 173.480 173.480 174.811 -1.331 RESID 136 (D): CA 53.220 53.220 53.387 -0.167 RESID 136 (D): CB 42.540 42.540 45.569 -3.030 RESID 136 (D): H 8.066 8.066 8.012 0.054 RESID 137 (V): N 125.150 125.150 122.586 2.564 RESID 137 (V): HA 5.207 5.207 4.612 0.595 RESID 137 (V): C 174.550 174.550 174.730 -0.180 RESID 137 (V): CA 61.020 61.020 60.993 0.027 RESID 137 (V): CB 33.350 33.350 31.883 1.467 RESID 137 (V): H 8.764 8.764 8.806 -0.042 RESID 138 (E): N 126.880 126.880 128.510 -1.630 RESID 138 (E): HA 5.424 5.424 5.316 0.108 RESID 138 (E): C 173.470 173.470 174.512 -1.042 RESID 138 (E): CA 55.250 55.250 54.735 0.515 RESID 138 (E): CB 36.250 36.250 32.698 3.552 RESID 138 (E): H 8.521 8.521 9.383 -0.862 RESID 139 (L): N 126.920 126.920 128.795 -1.875 RESID 139 (L): HA 5.597 5.597 5.257 0.340 RESID 139 (L): C 174.620 174.620 174.822 -0.202 RESID 139 (L): CA 53.480 53.480 53.645 -0.165 RESID 139 (L): CB 46.330 46.330 44.823 1.507 RESID 139 (L): H 8.917 8.917 9.146 -0.229 RESID 140 (T): N 124.170 124.170 124.481 -0.311 RESID 140 (T): HA 5.452 5.452 5.315 0.137 RESID 140 (T): C 173.350 173.350 173.135 0.215 RESID 140 (T): CA 62.520 62.520 61.517 1.003 RESID 140 (T): CB 71.080 71.080 71.010 0.070 RESID 140 (T): H 9.026 9.026 9.329 -0.303 RESID 141 (V): N 126.100 126.100 127.073 -0.973 RESID 141 (V): HA 4.803 4.803 5.253 -0.450 RESID 141 (V): C 172.450 172.450 173.819 -1.369 RESID 141 (V): CA 61.150 61.150 60.184 0.967 RESID 141 (V): CB 35.100 35.100 34.529 0.571 RESID 141 (V): H 9.670 9.670 9.317 0.353 RESID 142 (A): N 129.650 129.650 130.055 -0.405 RESID 142 (A): HA 5.301 5.301 4.848 0.453 RESID 142 (A): C 175.870 175.870 175.332 0.538 RESID 142 (A): CA 50.470 50.470 49.868 0.602 RESID 142 (A): CB 21.710 21.710 21.506 0.204 RESID 142 (A): H 8.770 8.770 9.109 -0.339 RESID 143 (F): N 120.760 120.760 118.637 2.123 RESID 143 (F): HA 4.665 4.665 5.534 -0.869 RESID 143 (F): C 174.760 174.760 173.677 1.083 RESID 143 (F): CA 56.490 56.490 53.935 2.555 RESID 143 (F): CB 41.260 41.260 41.211 0.049 RESID 143 (F): H 9.313 9.313 8.730 0.583 RESID 144 (P): HA 4.607 4.607 4.705 -0.098 RESID 144 (P): C 174.230 174.230 175.897 -1.667 RESID 144 (P): CA 63.440 63.440 63.277 0.163 RESID 144 (P): CB 30.500 30.500 29.472 1.028 RESID 145 (A): N 119.630 119.630 122.514 -2.884 RESID 145 (A): HA 4.407 4.407 4.666 -0.259 RESID 145 (A): C 174.040 174.040 176.137 -2.097 RESID 145 (A): CA 50.400 50.400 51.672 -1.272 RESID 145 (A): CB 23.810 23.810 20.886 2.924 RESID 145 (A): H 7.234 7.234 8.475 -1.241 RESID 146 (A): N 117.290 117.290 120.359 -3.069 RESID 146 (A): HA 3.677 3.677 4.821 -1.144 RESID 146 (A): C 177.360 177.360 175.207 2.153 RESID 146 (A): CA 53.220 53.220 52.285 0.935 RESID 146 (A): CB 18.670 18.670 20.694 -2.023 RESID 146 (A): H 8.190 8.190 8.193 -0.003 RESID 147 (V): N 120.660 120.660 124.872 -4.212 RESID 147 (V): HA 3.971 3.971 4.223 -0.252 RESID 147 (V): C 177.840 177.840 175.817 2.023 RESID 147 (V): CA 62.520 62.520 61.946 0.574 RESID 147 (V): CB 32.600 32.600 33.499 -0.899 RESID 147 (V): H 8.153 8.153 8.931 -0.778 RESID 148 (T): N 121.820 121.820 121.004 0.816 RESID 148 (T): HA 4.250 4.250 4.447 -0.197 RESID 148 (T): C 175.570 175.570 175.345 0.225 RESID 148 (T): CA 63.110 63.110 63.013 0.097 RESID 148 (T): CB 68.780 68.780 69.692 -0.912 RESID 148 (T): H 9.060 9.060 8.592 0.468 RESID 149 (S): N 114.900 114.900 116.671 -1.771 RESID 149 (S): HA 4.604 4.604 4.799 -0.195 RESID 149 (S): C 172.740 172.740 172.443 0.297 RESID 149 (S): CA 57.670 57.670 58.304 -0.634 RESID 149 (S): CB 65.060 65.060 66.361 -1.301 RESID 149 (S): H 7.277 7.277 8.035 -0.758 RESID 150 (T): N 117.480 117.480 118.436 -0.956 RESID 150 (T): HA 5.180 5.180 4.715 0.465 RESID 150 (T): C 171.280 171.280 173.104 -1.824 RESID 150 (T): CA 60.880 60.880 60.569 0.312 RESID 150 (T): CB 68.780 68.780 70.677 -1.897 RESID 150 (T): H 8.391 8.391 8.414 -0.023 RESID 151 (N): N 122.630 122.630 124.483 -1.853 RESID 151 (N): HA 5.208 5.208 5.067 0.141 RESID 151 (N): C 176.840 176.840 174.227 2.613 RESID 151 (N): CA 52.370 52.370 51.917 0.453 RESID 151 (N): CB 38.760 38.760 39.290 -0.530 RESID 151 (N): H 8.258 8.258 8.885 -0.627 RESID 152 (G): N 112.460 112.460 111.308 1.152 RESID 152 (G): C 171.530 171.530 172.377 -0.847 RESID 152 (G): CA 42.610 42.610 45.302 -2.692 RESID 152 (G): H 8.936 8.936 7.987 0.949 RESID 153 (D): N 118.450 118.450 123.844 -5.394 RESID 153 (D): HA 4.641 4.641 4.918 -0.277 RESID 153 (D): C 175.820 175.820 174.877 0.943 RESID 153 (D): CA 53.480 53.480 53.526 -0.046 RESID 153 (D): CB 41.800 41.800 42.038 -0.238 RESID 153 (D): H 8.152 8.152 7.888 0.264 RESID 154 (R): N 125.660 125.660 123.837 1.823 RESID 154 (R): HA 4.671 4.671 4.160 0.511 RESID 154 (R): C 176.270 176.270 175.374 0.896 RESID 154 (R): CA 55.970 55.970 56.289 -0.319 RESID 154 (R): CB 29.290 29.290 29.998 -0.708 RESID 154 (R): H 8.461 8.461 8.591 -0.130 RESID 155 (I): N 126.290 126.290 124.797 1.493 RESID 155 (I): HA 4.029 4.029 4.107 -0.078 RESID 155 (I): C 176.730 176.730 176.730 0.000 RESID 155 (I): CA 63.310 63.310 62.392 0.918 RESID 155 (I): CB 37.940 37.940 38.129 -0.189 RESID 155 (I): H 8.199 8.199 8.598 -0.399 RESID 156 (E): N 119.650 119.650 118.391 1.259 RESID 156 (E): HA 4.663 4.663 4.722 -0.059 RESID 156 (E): C 174.910 174.910 175.181 -0.271 RESID 156 (E): CA 54.460 54.460 52.934 1.526 RESID 156 (E): CB 31.790 31.790 29.646 2.144 RESID 156 (E): H 8.380 8.380 8.043 0.337 RESID 157 (P): HA 4.120 4.120 4.407 -0.287 RESID 157 (P): C 177.710 177.710 176.079 1.631 RESID 157 (P): CA 66.910 66.910 64.657 2.253 RESID 157 (P): CB 31.380 31.380 31.924 -0.544 RESID 158 (E): N 112.170 112.170 113.691 -1.521 RESID 158 (E): HA 4.541 4.541 4.542 -0.001 RESID 158 (E): C 174.890 174.890 174.215 0.675 RESID 158 (E): CA 57.080 57.080 55.683 1.397 RESID 158 (E): CB 30.370 30.370 30.826 -0.456 RESID 158 (E): H 8.514 8.514 8.637 -0.123 RESID 159 (V): N 118.090 118.090 119.953 -1.863 RESID 159 (V): HA 5.244 5.244 4.581 0.663 RESID 159 (V): C 174.260 174.260 173.843 0.417 RESID 159 (V): CA 61.870 61.870 61.575 0.295 RESID 159 (V): CB 35.240 35.240 35.131 0.109 RESID 159 (V): H 7.489 7.489 7.224 0.265 RESID 160 (V): N 124.000 124.000 126.814 -2.814 RESID 160 (V): HA 4.897 4.897 4.400 0.497 RESID 160 (V): C 172.900 172.900 173.391 -0.491 RESID 160 (V): CA 59.050 59.050 60.304 -1.254 RESID 160 (V): CB 35.040 35.040 35.515 -0.475 RESID 160 (V): H 9.061 9.061 8.850 0.211 RESID 161 (Q): N 124.850 124.850 121.953 2.897 RESID 161 (Q): HA 5.669 5.669 5.270 0.399 RESID 161 (Q): C 174.090 174.090 173.791 0.299 RESID 161 (Q): CA 53.870 53.870 53.897 -0.027 RESID 161 (Q): CB 36.590 36.590 33.206 3.385 RESID 161 (Q): H 8.729 8.729 8.469 0.260 RESID 162 (W): N 125.290 125.290 125.840 -0.550 RESID 162 (W): HA 4.932 4.932 5.099 -0.167 RESID 162 (W): C 174.970 174.970 175.314 -0.344 RESID 162 (W): CA 58.980 58.980 55.824 3.156 RESID 162 (W): CB 33.210 33.210 32.959 0.251 RESID 162 (W): H 9.737 9.737 9.467 0.270 RESID 163 (K): N 124.450 124.450 124.248 0.202 RESID 163 (K): HA 4.949 4.949 5.062 -0.113 RESID 163 (K): C 176.600 176.600 175.337 1.263 RESID 163 (K): CA 55.380 55.380 55.397 -0.017 RESID 163 (K): CB 32.200 32.200 33.431 -1.231 RESID 163 (K): H 8.607 8.607 8.582 0.025 RESID 164 (L): N 126.720 126.720 126.715 0.005 RESID 164 (L): HA 4.412 4.412 4.660 -0.248 RESID 164 (L): C 176.240 176.240 175.957 0.283 RESID 164 (L): CA 55.710 55.710 53.312 2.398 RESID 164 (L): CB 42.070 42.070 42.427 -0.357 RESID 164 (L): H 8.421 8.421 9.178 -0.757 RESID 165 (K): N 124.100 124.100 124.053 0.047 RESID 165 (K): HA 4.567 4.567 4.897 -0.330 RESID 165 (K): C 174.700 174.700 174.268 0.432 RESID 165 (K): CA 54.140 54.140 53.240 0.900 RESID 165 (K): CB 33.070 33.070 34.172 -1.102 RESID 165 (K): H 8.478 8.478 7.816 0.662 RESID 166 (P): HA 4.308 4.308 4.477 -0.169 RESID 166 (P): C 176.680 176.680 178.098 -1.418 RESID 166 (P): CA 63.570 63.570 62.636 0.934 RESID 166 (P): CB 32.940 32.940 32.126 0.814 RESID 167 (G): N 108.330 108.330 109.712 -1.382 RESID 167 (G): C 173.420 173.420 173.899 -0.479 RESID 167 (G): CA 46.210 46.210 45.700 0.510 RESID 167 (G): H 7.569 7.569 8.512 -0.943 RESID 168 (V): N 109.980 109.980 118.635 -8.655 RESID 168 (V): HA 4.788 4.788 4.446 0.342 RESID 168 (V): C 176.480 176.480 175.594 0.886 RESID 168 (V): CA 59.050 59.050 60.687 -1.637 RESID 168 (V): CB 37.200 37.200 33.712 3.487 RESID 168 (V): H 6.866 6.866 7.434 -0.568 RESID 169 (V): N 125.260 125.260 123.844 1.416 RESID 169 (V): HA 4.753 4.753 4.271 0.482 RESID 169 (V): C 176.760 176.760 175.454 1.306 RESID 169 (V): CA 62.650 62.650 61.438 1.212 RESID 169 (V): CB 32.150 32.150 31.635 0.515 RESID 169 (V): H 8.860 8.860 8.273 0.587 RESID 170 (S): N 124.570 124.570 126.227 -1.657 RESID 170 (S): HA 4.986 4.986 4.913 0.073 RESID 170 (S): C 172.580 172.580 173.183 -0.603 RESID 170 (S): CA 59.120 59.120 57.045 2.075 RESID 170 (S): CB 66.220 66.220 64.741 1.479 RESID 170 (S): H 8.861 8.861 8.266 0.595 RESID 171 (T): N 114.410 114.410 115.631 -1.221 RESID 171 (T): HA 4.854 4.854 4.702 0.152 RESID 171 (T): C 174.240 174.240 174.036 0.204 RESID 171 (T): CA 60.820 60.820 60.448 0.372 RESID 171 (T): CB 71.260 71.260 70.376 0.884 RESID 171 (T): H 8.426 8.426 8.593 -0.167 RESID 172 (M): N 123.120 123.120 122.235 0.885 RESID 172 (M): HA 4.641 4.641 5.174 -0.533 RESID 172 (M): C 174.230 174.230 173.964 0.266 RESID 172 (M): CA 55.380 55.380 54.015 1.365 RESID 172 (M): CB 35.690 35.690 36.174 -0.484 RESID 172 (M): H 8.340 8.340 8.900 -0.560 RESID 173 (S): N 116.190 116.190 118.103 -1.913 RESID 173 (S): HA 5.369 5.369 5.359 0.010 RESID 173 (S): C 174.750 174.750 173.152 1.598 RESID 173 (S): CA 56.890 56.890 57.331 -0.441 RESID 173 (S): CB 65.960 65.960 67.484 -1.524 RESID 173 (S): H 8.587 8.587 8.676 -0.089 RESID 174 (A): N 127.330 127.330 125.320 2.010 RESID 174 (A): HA 5.387 5.387 4.907 0.480 RESID 174 (A): C 174.260 174.260 174.865 -0.605 RESID 174 (A): CA 52.700 52.700 52.255 0.445 RESID 174 (A): CB 23.370 23.370 22.150 1.220 RESID 174 (A): H 9.026 9.026 9.185 -0.159 RESID 175 (Q): N 117.210 117.210 123.565 -6.355 RESID 175 (Q): HA 5.610 5.610 5.346 0.264 RESID 175 (Q): C 173.590 173.590 174.263 -0.673 RESID 175 (Q): CA 54.400 54.400 54.096 0.304 RESID 175 (Q): CB 33.200 33.200 32.666 0.534 RESID 175 (Q): H 8.379 8.379 9.164 -0.785 RESID 176 (A): N 122.060 122.060 124.364 -2.304 RESID 176 (A): HA 4.656 4.656 4.744 -0.088 RESID 176 (A): C 174.200 174.200 174.455 -0.255 RESID 176 (A): CA 51.710 51.710 51.480 0.230 RESID 176 (A): CB 24.360 24.360 22.674 1.687 RESID 176 (A): H 8.749 8.749 8.941 -0.192 RESID 177 (R): N 119.960 119.960 120.338 -0.378 RESID 177 (R): HA 5.534 5.534 4.373 1.161 RESID 177 (R): C 176.370 176.370 174.725 1.645 RESID 177 (R): CA 54.660 54.660 55.435 -0.775 RESID 177 (R): CB 32.610 32.610 31.116 1.494 RESID 177 (R): H 7.795 7.795 8.020 -0.225 RESID 178 (Y): N 121.900 121.900 123.363 -1.463 RESID 178 (Y): HA 4.692 4.692 4.753 -0.061 RESID 178 (Y): C 173.740 173.740 175.855 -2.115 RESID 178 (Y): CA 58.260 58.260 54.864 3.396 RESID 178 (Y): CB 37.850 37.850 40.199 -2.349 RESID 178 (Y): H 8.574 8.574 8.666 -0.092 RESID 179 (T): N 116.560 116.560 118.682 -2.122 RESID 179 (T): HA 3.723 3.723 4.476 -0.753 RESID 179 (T): C 173.170 173.170 174.435 -1.265 RESID 179 (T): CA 63.770 63.770 62.592 1.178 RESID 179 (T): CB 70.610 70.610 68.766 1.844 RESID 179 (T): H 8.254 8.254 8.752 -0.498 RESID 180 (D): N 125.790 125.790 127.004 -1.214 RESID 180 (D): HA 4.296 4.296 4.642 -0.346 RESID 180 (D): C 175.690 175.690 176.370 -0.680 RESID 180 (D): CA 51.910 51.910 51.972 -0.062 RESID 180 (D): CB 41.980 41.980 42.104 -0.124 RESID 180 (D): H 8.175 8.175 8.377 -0.202 RESID 181 (P): HA 4.337 4.337 4.317 0.020 RESID 181 (P): C 177.880 177.880 177.305 0.575 RESID 181 (P): CA 64.490 64.490 64.541 -0.051 RESID 181 (P): CB 32.220 32.220 32.060 0.160 RESID 182 (N): N 117.380 117.380 115.178 2.202 RESID 182 (N): HA 4.651 4.651 4.541 0.110 RESID 182 (N): C 175.950 175.950 174.668 1.282 RESID 182 (N): CA 54.590 54.590 53.277 1.313 RESID 182 (N): CB 39.030 39.030 38.670 0.360 RESID 182 (N): H 8.539 8.539 8.284 0.255 RESID 183 (T): N 112.320 112.320 107.105 5.215 RESID 183 (T): HA 4.313 4.313 4.000 0.313 RESID 183 (T): C 174.800 174.800 173.466 1.334 RESID 183 (T): CA 62.520 62.520 63.136 -0.616 RESID 183 (T): CB 70.020 70.020 66.771 3.249 RESID 183 (T): H 7.733 7.733 7.553 0.180 RESID 184 (R): N 123.680 123.680 122.636 1.044 RESID 184 (R): HA 4.378 4.378 4.382 -0.004 RESID 184 (R): H 7.902 7.902 8.811 -0.909 N HA C CA CB H RESID 17 (E): 4.022 -0.171 0.285 1.910 1.750 0.287 RESID 18 (N): -1.606 -0.103 0.252 0.375 0.254 0.643 RESID 19 (L): -6.625 -0.369 0.975 -0.150 0.778 -0.781 RESID 20 (Y): -7.002 -0.151 2.026 0.391 0.029 -0.187 RESID 21 (F): 1.641 0.100 0.747 0.374 0.696 0.717 RESID 22 (Q): 0.706 -0.043 0.757 0.066 1.990 -0.110 RESID 23 (G): -4.627 ----- 0.186 0.032 ----- -1.491 RESID 26 (L): ----- -0.185 1.137 1.932 2.664 ----- RESID 27 (R): -0.109 -0.034 -0.545 1.087 0.147 -0.255 RESID 28 (V): 3.623 0.231 1.148 -0.200 2.204 0.241 RESID 29 (R): -3.146 0.185 0.321 0.321 1.365 -0.340 RESID 30 (A): -4.589 0.258 -0.061 0.217 0.661 -0.524 RESID 31 (S): -0.367 -0.058 0.400 -0.376 0.259 -0.038 RESID 32 (I): -1.186 0.628 1.056 -0.219 -0.019 -0.337 RESID 33 (T): 1.837 -0.302 -0.344 -0.037 0.092 0.590 RESID 34 (I): -0.204 -0.205 1.514 1.531 0.357 -0.306 RESID 35 (S): 0.815 0.181 -0.092 0.427 0.404 0.356 RESID 36 (P): ----- ----- -1.350 0.421 0.253 ----- RESID 37 (D): -3.560 0.121 -2.368 -1.348 -0.721 0.128 RESID 38 (D): -1.197 -0.308 -1.356 0.265 -3.532 0.338 RESID 39 (L): -4.047 -0.247 3.107 -0.575 0.719 -0.170 RESID 40 (V): -4.771 0.199 -0.223 1.614 0.928 0.878 RESID 41 (S): 2.634 0.368 -0.965 -0.228 0.937 -0.134 RESID 42 (G): 2.905 ----- 0.133 1.650 ----- -0.151 RESID 43 (E): -0.353 0.071 0.378 -0.242 0.826 -0.409 RESID 44 (I): -1.250 0.394 -0.196 -0.476 2.979 0.136 RESID 45 (I): -1.797 -0.422 0.040 1.273 1.752 -0.142 RESID 46 (A): -2.121 0.171 -1.758 0.694 0.417 -0.515 RESID 47 (A): -1.591 0.456 -1.456 0.724 2.704 0.331 RESID 48 (A): -5.406 0.646 -1.808 1.427 2.036 0.686 RESID 53 (S): ----- ----- -0.483 1.034 -0.065 ----- RESID 54 (K): 0.615 -0.116 0.457 -0.755 -0.442 0.164 RESID 55 (D): 0.162 -0.194 -0.254 0.153 0.299 -0.620 RESID 56 (T): 2.157 -0.033 2.107 -0.127 -0.529 -0.006 RESID 57 (G): -0.500 ----- -0.479 0.904 ----- 0.584 RESID 58 (P): ----- -0.291 -0.159 0.803 -0.784 ----- RESID 59 (A): 3.516 -0.051 0.579 0.462 1.170 0.361 RESID 60 (L): -0.039 0.498 -1.458 -1.340 -0.182 0.077 RESID 61 (D): -5.184 -0.185 1.904 0.408 0.066 -0.874 RESID 62 (G): -1.739 ----- 0.723 0.043 ----- 0.793 RESID 63 (D): -2.299 -0.066 -0.135 1.106 0.538 0.113 RESID 64 (V): -7.988 -0.160 1.053 -0.636 1.020 -0.278 RESID 65 (P): ----- 0.149 ----- ----- ----- ----- RESID 66 (F): 1.740 0.284 ----- ----- ----- -1.541 RESID 67 (S): -1.695 0.095 -1.224 0.411 ----- -0.158 RESID 68 (Q): 1.897 0.216 0.278 0.100 -0.703 0.617 RESID 69 (K): 2.281 0.034 0.054 2.153 0.219 0.072 RESID 70 (V): -3.372 0.346 -0.681 0.686 1.216 -0.019 RESID 71 (A): -4.173 0.167 1.295 0.605 0.925 -0.248 RESID 72 (V): 1.999 -0.100 0.857 1.609 0.314 0.485 RESID 73 (S): -2.642 0.102 1.164 0.490 0.645 0.284 RESID 74 (N): -0.836 0.297 -0.404 0.867 0.077 0.178 RESID 75 (Y): -3.640 -0.084 0.069 0.057 1.149 -0.715 RESID 76 (D): -0.833 -0.171 0.393 0.122 -0.487 -0.180 RESID 77 (S): -3.918 -0.315 1.172 0.914 0.446 -0.558 RESID 78 (D): -1.527 -0.117 -1.280 0.393 -0.346 0.182 RESID 79 (G): 3.563 ----- -0.245 0.403 ----- 0.371 RESID 80 (Y): -2.015 -0.516 -0.100 -0.041 0.353 0.150 RESID 81 (V): -1.619 -0.221 0.560 0.023 0.963 0.437 RESID 82 (G): -2.776 ----- 1.875 1.120 ----- -0.721 RESID 83 (S): 7.169 -0.003 -3.036 1.585 0.683 0.511 RESID 84 (Q): 3.456 -0.103 -0.732 -0.680 -0.227 0.078 RESID 85 (A): -2.296 0.553 0.513 -0.379 2.262 0.275 RESID 86 (V): -6.007 0.103 0.503 -0.145 1.715 -0.285 RESID 87 (F): -2.816 0.197 0.516 -0.332 -0.083 -0.743 RESID 88 (S): -1.280 0.360 -1.452 0.163 -0.032 -0.453 RESID 89 (D): 0.538 -0.301 0.975 0.695 -1.368 -0.175 RESID 90 (L): 4.466 -0.694 1.103 2.635 -2.399 1.269 RESID 91 (T): -2.961 -0.441 0.465 2.061 -0.170 -0.303 RESID 92 (F): -4.621 0.181 2.188 -4.083 -3.245 0.501 RESID 93 (A): -0.850 0.197 1.206 -0.206 0.776 -0.723 RESID 94 (E): 0.684 -0.042 -0.732 0.702 1.045 -0.255 RESID 95 (L): -3.932 -0.159 1.828 0.196 ----- -0.263 RESID 96 (P): ----- ----- 1.239 0.623 0.450 ----- RESID 97 (Q): -3.757 0.051 -0.589 -1.067 0.124 0.318 RESID 98 (L): 4.534 -0.669 0.475 0.665 1.251 0.049 RESID 99 (A): -3.043 -0.269 -1.971 0.243 0.347 -0.428 RESID 100 (N): -5.081 -0.025 -1.161 -2.169 0.336 -0.095 RESID 101 (M): -5.898 -0.308 -2.460 0.128 2.567 -0.362 RESID 102 (N): -2.545 0.447 -2.856 -2.728 4.287 -1.172 RESID 103 (S): ----- ----- -0.742 -0.176 0.781 ----- RESID 104 (D): -1.358 0.257 -0.856 0.014 0.428 0.852 RESID 105 (A): 2.009 -0.112 -1.287 -0.724 -0.940 0.120 RESID 106 (A): -0.536 -0.371 0.316 2.225 -1.113 -0.442 RESID 107 (G): -1.311 ----- 1.205 0.413 ----- -0.107 RESID 108 (V): 5.697 -0.545 -0.312 2.112 -1.140 0.509 RESID 109 (N): 2.754 0.047 -0.870 0.652 1.326 -0.203 RESID 110 (L): 0.588 0.287 -1.740 0.577 1.657 -0.543 RESID 111 (S): -4.160 -0.203 -0.075 0.058 2.005 -0.235 RESID 112 (L): 1.087 -0.459 -0.571 -0.304 0.287 0.082 RESID 113 (R): -0.421 -0.122 -0.824 0.930 -0.784 -0.803 RESID 114 (R): 0.518 0.603 0.324 -0.837 1.435 0.298 RESID 115 (N): 1.594 0.073 0.302 0.105 0.418 0.417 RESID 116 (G): 1.072 ----- ----- ----- ----- 0.500 RESID 117 (N): 3.575 -0.353 -2.416 0.356 -1.910 0.669 RESID 118 (I): 2.414 0.266 1.037 -0.240 0.139 -0.315 RESID 119 (V): 4.248 0.071 -0.607 1.652 0.041 0.353 RESID 120 (I): 3.561 -0.115 1.289 1.710 1.937 -0.256 RESID 121 (L): 3.445 -0.046 1.135 0.467 -0.078 0.435 RESID 122 (E): 3.744 -0.193 0.341 1.170 0.318 -0.567 RESID 123 (G): 0.955 ----- 0.121 0.629 ----- -0.221 RESID 124 (R): 4.876 -0.071 -0.374 0.953 -1.777 0.693 RESID 125 (A): 2.053 -0.155 -0.746 0.432 0.705 -0.109 RESID 126 (D): -3.127 -0.274 -0.006 0.434 -0.648 -0.213 RESID 127 (L): 4.309 -0.300 1.870 1.088 -1.083 -0.085 RESID 128 (T): 3.112 -0.728 -0.259 1.444 0.866 1.185 RESID 129 (S): -3.102 0.107 -0.979 -0.390 0.990 0.307 RESID 130 (V): 1.151 0.225 -0.491 -0.475 2.204 -0.286 RESID 133 (P): ----- ----- 0.860 0.279 0.104 ----- RESID 134 (D): -0.916 0.106 0.926 0.993 -0.059 -0.342 RESID 135 (A): 1.967 -1.171 -0.290 3.558 -0.829 0.170 RESID 136 (D): 2.981 -0.421 -1.331 -0.167 -3.030 0.054 RESID 137 (V): 2.564 0.595 -0.180 0.027 1.467 -0.042 RESID 138 (E): -1.630 0.108 -1.042 0.515 3.552 -0.862 RESID 139 (L): -1.875 0.340 -0.202 -0.165 1.507 -0.229 RESID 140 (T): -0.311 0.137 0.215 1.003 0.070 -0.303 RESID 141 (V): -0.973 -0.450 -1.369 0.967 0.571 0.353 RESID 142 (A): -0.405 0.453 0.538 0.602 0.204 -0.339 RESID 143 (F): 2.123 -0.869 1.083 2.555 0.049 0.583 RESID 144 (P): ----- -0.098 -1.667 0.163 1.028 ----- RESID 145 (A): -2.884 -0.259 -2.097 -1.272 2.924 -1.241 RESID 146 (A): -3.069 -1.144 2.153 0.935 -2.023 -0.003 RESID 147 (V): -4.212 -0.252 2.023 0.574 -0.899 -0.778 RESID 148 (T): 0.816 -0.197 0.225 0.097 -0.912 0.468 RESID 149 (S): -1.771 -0.195 0.297 -0.634 -1.301 -0.758 RESID 150 (T): -0.956 0.465 -1.824 0.312 -1.897 -0.023 RESID 151 (N): -1.853 0.141 2.613 0.453 -0.530 -0.627 RESID 152 (G): 1.152 ----- -0.847 -2.692 ----- 0.949 RESID 153 (D): -5.394 -0.277 0.943 -0.046 -0.238 0.264 RESID 154 (R): 1.823 0.511 0.896 -0.319 -0.708 -0.130 RESID 155 (I): 1.493 -0.078 0.000 0.918 -0.189 -0.399 RESID 156 (E): 1.259 -0.059 -0.271 1.526 2.144 0.337 RESID 157 (P): ----- -0.287 1.631 2.253 -0.544 ----- RESID 158 (E): -1.521 -0.001 0.675 1.397 -0.456 -0.123 RESID 159 (V): -1.863 0.663 0.417 0.295 0.109 0.265 RESID 160 (V): -2.814 0.497 -0.491 -1.254 -0.475 0.211 RESID 161 (Q): 2.897 0.399 0.299 -0.027 3.385 0.260 RESID 162 (W): -0.550 -0.167 -0.344 3.156 0.251 0.270 RESID 163 (K): 0.202 -0.113 1.263 -0.017 -1.231 0.025 RESID 164 (L): 0.005 -0.248 0.283 2.398 -0.357 -0.757 RESID 165 (K): 0.047 -0.330 0.432 0.900 -1.102 0.662 RESID 166 (P): ----- -0.169 -1.418 0.934 0.814 ----- RESID 167 (G): -1.382 ----- -0.479 0.510 ----- -0.943 RESID 168 (V): -8.655 0.342 0.886 -1.637 3.487 -0.568 RESID 169 (V): 1.416 0.482 1.306 1.212 0.515 0.587 RESID 170 (S): -1.657 0.073 -0.603 2.075 1.479 0.595 RESID 171 (T): -1.221 0.152 0.204 0.372 0.884 -0.167 RESID 172 (M): 0.885 -0.533 0.266 1.365 -0.484 -0.560 RESID 173 (S): -1.913 0.010 1.598 -0.441 -1.524 -0.089 RESID 174 (A): 2.010 0.480 -0.605 0.445 1.220 -0.159 RESID 175 (Q): -6.355 0.264 -0.673 0.304 0.534 -0.785 RESID 176 (A): -2.304 -0.088 -0.255 0.230 1.687 -0.192 RESID 177 (R): -0.378 1.161 1.645 -0.775 1.494 -0.225 RESID 178 (Y): -1.463 -0.061 -2.115 3.396 -2.349 -0.092 RESID 179 (T): -2.122 -0.753 -1.265 1.178 1.844 -0.498 RESID 180 (D): -1.214 -0.346 -0.680 -0.062 -0.124 -0.202 RESID 181 (P): ----- 0.020 0.575 -0.051 0.160 ----- RESID 182 (N): 2.202 0.110 1.282 1.313 0.360 0.255 RESID 183 (T): 5.215 0.313 1.334 -0.616 3.249 0.180 RESID 184 (R): 1.044 -0.004 ----- ----- ----- -0.909 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 149 Average Difference: 0.570 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 167 Average Difference: 0.013 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 157 Average Difference: -0.050 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 157 Average Difference: -0.416 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 145 Average Difference: -0.398 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 149 Average Difference: 0.055 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 123.175 -2.725 RESID 16 (R): HA 4.257 4.257 4.393 -0.136 RESID 16 (R): C 176.490 176.490 175.766 0.724 RESID 16 (R): CA 56.460 56.460 55.983 0.477 RESID 16 (R): CB 30.980 30.980 30.415 0.565 RESID 16 (R): H 8.246 8.246 8.400 -0.154 RESID 17 (E): N 121.190 121.190 124.526 -3.336 RESID 17 (E): HA 4.178 4.178 4.360 -0.182 RESID 17 (E): C 176.230 176.230 175.988 0.242 RESID 17 (E): CA 57.270 57.270 55.806 1.464 RESID 17 (E): CB 30.180 30.180 29.913 0.267 RESID 17 (E): H 8.598 8.598 8.488 0.110 RESID 18 (N): N 119.050 119.050 122.513 -3.463 RESID 18 (N): HA 4.613 4.613 4.848 -0.235 RESID 18 (N): C 174.970 174.970 174.709 0.261 RESID 18 (N): CA 53.410 53.410 52.560 0.850 RESID 18 (N): CB 39.000 39.000 39.951 -0.951 RESID 18 (N): H 8.347 8.347 8.557 -0.210 RESID 19 (L): N 122.080 122.080 127.449 -5.369 RESID 19 (L): HA 4.180 4.180 4.410 -0.230 RESID 19 (L): C 176.930 176.930 176.431 0.499 RESID 19 (L): CA 55.570 55.570 54.374 1.196 RESID 19 (L): CB 42.620 42.620 40.652 1.968 RESID 19 (L): H 8.022 8.022 8.443 -0.421 RESID 20 (Y): N 119.750 119.750 125.056 -5.306 RESID 20 (Y): HA 4.490 4.490 4.469 0.021 RESID 20 (Y): C 175.560 175.560 176.883 -1.323 RESID 20 (Y): CA 57.950 57.950 59.142 -1.192 RESID 20 (Y): CB 38.850 38.850 38.880 -0.030 RESID 20 (Y): H 8.005 8.005 8.044 -0.040 RESID 21 (F): N 121.300 121.300 124.210 -2.910 RESID 21 (F): HA 4.537 4.537 4.237 0.300 RESID 21 (F): C 175.350 175.350 174.128 1.222 RESID 21 (F): CA 58.210 58.210 58.582 -0.372 RESID 21 (F): CB 39.940 39.940 38.973 0.967 RESID 21 (F): H 8.118 8.118 8.460 -0.342 RESID 22 (Q): N 122.100 122.100 127.232 -5.132 RESID 22 (Q): HA 4.257 4.257 3.976 0.281 RESID 22 (Q): C 175.760 175.760 173.733 2.027 RESID 22 (Q): CA 56.020 56.020 55.552 0.468 RESID 22 (Q): CB 29.750 29.750 30.527 -0.777 RESID 22 (Q): H 8.202 8.202 8.476 -0.274 RESID 23 (G): N 108.260 108.260 111.745 -3.485 RESID 23 (G): C 173.340 173.340 173.185 0.155 RESID 23 (G): CA 45.340 45.340 45.632 -0.292 RESID 23 (G): H 7.529 7.529 8.104 -0.575 RESID 26 (L): HA 4.882 4.882 5.206 -0.324 RESID 26 (L): C 175.590 175.590 174.796 0.794 RESID 26 (L): CA 55.430 55.430 53.065 2.365 RESID 26 (L): CB 46.040 46.040 45.092 0.948 RESID 27 (R): N 127.470 127.470 121.441 6.029 RESID 27 (R): HA 5.102 5.102 4.882 0.220 RESID 27 (R): C 173.540 173.540 173.965 -0.425 RESID 27 (R): CA 55.200 55.200 55.176 0.024 RESID 27 (R): CB 34.210 34.210 33.819 0.391 RESID 27 (R): H 9.050 9.050 9.174 -0.124 RESID 28 (V): N 126.200 126.200 121.312 4.888 RESID 28 (V): HA 5.181 5.181 5.055 0.126 RESID 28 (V): C 175.070 175.070 173.707 1.363 RESID 28 (V): CA 60.420 60.420 59.643 0.777 RESID 28 (V): CB 34.950 34.950 34.669 0.281 RESID 28 (V): H 9.256 9.256 8.946 0.310 RESID 29 (R): N 125.660 125.660 123.686 1.974 RESID 29 (R): HA 5.261 5.261 5.621 -0.360 RESID 29 (R): C 174.450 174.450 174.646 -0.196 RESID 29 (R): CA 54.090 54.090 53.800 0.290 RESID 29 (R): CB 34.140 34.140 33.585 0.555 RESID 29 (R): H 8.896 8.896 8.995 -0.099 RESID 30 (A): N 126.340 126.340 128.209 -1.869 RESID 30 (A): HA 5.469 5.469 5.189 0.280 RESID 30 (A): C 175.320 175.320 175.633 -0.313 RESID 30 (A): CA 50.510 50.510 50.127 0.383 RESID 30 (A): CB 22.710 22.710 22.291 0.419 RESID 30 (A): H 8.904 8.904 9.301 -0.397 RESID 31 (S): N 119.770 119.770 118.051 1.719 RESID 31 (S): HA 5.623 5.623 5.736 -0.113 RESID 31 (S): C 173.740 173.740 173.467 0.273 RESID 31 (S): CA 56.240 56.240 57.134 -0.894 RESID 31 (S): CB 64.840 64.840 64.693 0.147 RESID 31 (S): H 8.985 8.985 9.188 -0.203 RESID 32 (I): N 121.310 121.310 120.927 0.383 RESID 32 (I): HA 5.247 5.247 4.864 0.383 RESID 32 (I): C 174.970 174.970 174.019 0.951 RESID 32 (I): CA 59.510 59.510 59.269 0.241 RESID 32 (I): CB 41.850 41.850 42.597 -0.747 RESID 32 (I): H 8.936 8.936 9.423 -0.487 RESID 33 (T): N 122.930 122.930 120.565 2.365 RESID 33 (T): HA 4.881 4.881 5.444 -0.563 RESID 33 (T): C 172.590 172.590 173.001 -0.411 RESID 33 (T): CA 61.930 61.930 61.670 0.260 RESID 33 (T): CB 71.130 71.130 70.880 0.250 RESID 33 (T): H 9.679 9.679 9.070 0.609 RESID 34 (I): N 128.720 128.720 128.536 0.184 RESID 34 (I): HA 4.615 4.615 4.906 -0.291 RESID 34 (I): C 175.170 175.170 173.830 1.340 RESID 34 (I): CA 60.680 60.680 59.080 1.600 RESID 34 (I): CB 40.430 40.430 40.471 -0.041 RESID 34 (I): H 8.644 8.644 9.029 -0.385 RESID 35 (S): N 125.340 125.340 124.151 1.189 RESID 35 (S): HA 4.897 4.897 4.911 -0.014 RESID 35 (S): C 173.700 173.700 174.432 -0.732 RESID 35 (S): CA 56.370 56.370 55.590 0.780 RESID 35 (S): CB 64.510 64.510 64.358 0.152 RESID 35 (S): H 9.413 9.413 9.164 0.249 RESID 36 (P): C 175.420 175.420 177.221 -1.801 RESID 36 (P): CA 64.680 64.680 64.293 0.387 RESID 36 (P): CB 31.770 31.770 31.663 0.107 RESID 37 (D): N 114.040 114.040 118.383 -4.343 RESID 37 (D): HA 4.642 4.642 4.490 0.152 RESID 37 (D): C 173.770 173.770 176.386 -2.616 RESID 37 (D): CA 53.490 53.490 54.638 -1.148 RESID 37 (D): CB 40.490 40.490 41.093 -0.603 RESID 37 (D): H 7.679 7.679 7.613 0.066 RESID 38 (D): N 116.030 116.030 116.364 -0.334 RESID 38 (D): HA 3.969 3.969 4.248 -0.279 RESID 38 (D): C 172.640 172.640 174.133 -1.493 RESID 38 (D): CA 55.550 55.550 55.116 0.434 RESID 38 (D): CB 36.360 36.360 39.707 -3.347 RESID 38 (D): H 8.368 8.368 8.013 0.355 RESID 39 (L): N 113.820 113.820 117.935 -4.115 RESID 39 (L): HA 5.232 5.232 5.466 -0.234 RESID 39 (L): C 177.910 177.910 174.685 3.225 RESID 39 (L): CA 52.750 52.750 53.601 -0.851 RESID 39 (L): CB 45.250 45.250 44.944 0.306 RESID 39 (L): H 7.086 7.086 7.290 -0.204 RESID 40 (V): N 122.460 122.460 125.512 -3.052 RESID 40 (V): HA 5.035 5.035 4.931 0.104 RESID 40 (V): C 175.160 175.160 175.043 0.117 RESID 40 (V): CA 62.090 62.090 60.974 1.116 RESID 40 (V): CB 34.410 34.410 34.379 0.031 RESID 40 (V): H 10.020 10.020 9.101 0.919 RESID 41 (S): N 121.400 121.400 117.468 3.932 RESID 41 (S): HA 5.077 5.077 4.828 0.249 RESID 41 (S): C 171.710 171.710 172.768 -1.058 RESID 41 (S): CA 56.500 56.500 56.773 -0.272 RESID 41 (S): CB 66.850 66.850 66.264 0.586 RESID 41 (S): H 8.858 8.858 9.110 -0.252 RESID 42 (G): N 108.790 108.790 106.529 2.261 RESID 42 (G): C 170.990 170.990 170.826 0.164 RESID 42 (G): CA 47.100 47.100 45.575 1.525 RESID 42 (G): H 7.738 7.738 8.192 -0.454 RESID 43 (E): N 117.740 117.740 118.103 -0.363 RESID 43 (E): HA 5.418 5.418 5.360 0.058 RESID 43 (E): C 175.080 175.080 174.813 0.267 RESID 43 (E): CA 54.470 54.470 54.720 -0.250 RESID 43 (E): CB 34.550 34.550 33.660 0.890 RESID 43 (E): H 8.506 8.506 8.734 -0.228 RESID 44 (I): N 122.500 122.500 123.615 -1.115 RESID 44 (I): HA 5.020 5.020 4.361 0.659 RESID 44 (I): C 174.100 174.100 174.201 -0.101 RESID 44 (I): CA 59.930 59.930 60.377 -0.447 RESID 44 (I): CB 43.270 43.270 40.168 3.102 RESID 44 (I): H 9.355 9.355 9.184 0.171 RESID 45 (I): N 126.970 126.970 129.044 -2.074 RESID 45 (I): HA 4.211 4.211 4.203 0.008 RESID 45 (I): C 173.920 173.920 174.092 -0.172 RESID 45 (I): CA 60.690 60.690 59.615 1.075 RESID 45 (I): CB 41.580 41.580 39.034 2.546 RESID 45 (I): H 9.053 9.053 8.668 0.385 RESID 46 (A): N 128.540 128.540 130.943 -2.403 RESID 46 (A): HA 4.950 4.950 4.762 0.188 RESID 46 (A): C 173.270 173.270 174.886 -1.616 RESID 46 (A): CA 50.840 50.840 50.304 0.536 RESID 46 (A): CB 21.020 21.020 20.997 0.023 RESID 46 (A): H 8.611 8.611 9.070 -0.459 RESID 47 (A): N 124.920 124.920 126.222 -1.302 RESID 47 (A): HA 5.210 5.210 4.981 0.229 RESID 47 (A): C 173.720 173.720 175.064 -1.344 RESID 47 (A): CA 51.160 51.160 50.084 1.077 RESID 47 (A): CB 24.340 24.340 22.697 1.643 RESID 47 (A): H 9.068 9.068 8.994 0.074 RESID 48 (A): N 120.770 120.770 124.355 -3.585 RESID 48 (A): HA 5.609 5.609 5.030 0.579 RESID 48 (A): C 173.850 173.850 175.708 -1.858 RESID 48 (A): CA 51.160 51.160 50.442 0.718 RESID 48 (A): CB 23.920 23.920 22.533 1.387 RESID 48 (A): H 9.460 9.460 9.241 0.219 RESID 53 (S): C 174.960 174.960 174.976 -0.016 RESID 53 (S): CA 61.450 61.450 60.507 0.943 RESID 53 (S): CB 63.490 63.490 63.054 0.436 RESID 54 (K): N 120.010 120.010 119.333 0.677 RESID 54 (K): HA 4.434 4.434 4.351 0.083 RESID 54 (K): C 176.020 176.020 176.055 -0.035 RESID 54 (K): CA 55.670 55.670 56.512 -0.842 RESID 54 (K): CB 32.790 32.790 32.662 0.128 RESID 54 (K): H 8.065 8.065 7.970 0.095 RESID 55 (D): N 121.500 121.500 121.973 -0.473 RESID 55 (D): HA 4.570 4.570 4.806 -0.236 RESID 55 (D): C 176.210 176.210 176.369 -0.159 RESID 55 (D): CA 54.590 54.590 54.243 0.347 RESID 55 (D): CB 42.120 42.120 41.248 0.872 RESID 55 (D): H 7.342 7.342 7.610 -0.268 RESID 56 (T): N 115.620 115.620 114.195 1.425 RESID 56 (T): HA 4.351 4.351 4.302 0.049 RESID 56 (T): C 175.850 175.850 173.904 1.946 RESID 56 (T): CA 61.770 61.770 62.119 -0.349 RESID 56 (T): CB 69.370 69.370 69.824 -0.454 RESID 56 (T): H 8.279 8.279 7.911 0.368 RESID 57 (G): N 109.740 109.740 109.146 0.594 RESID 57 (G): C 171.580 171.580 172.274 -0.694 RESID 57 (G): CA 45.570 45.570 44.447 1.123 RESID 57 (G): H 8.392 8.392 7.640 0.752 RESID 58 (P): HA 4.242 4.242 4.332 -0.090 RESID 58 (P): C 175.250 175.250 176.531 -1.281 RESID 58 (P): CA 63.580 63.580 63.285 0.295 RESID 58 (P): CB 32.650 32.650 32.299 0.351 RESID 59 (A): N 125.720 125.720 126.337 -0.617 RESID 59 (A): HA 4.551 4.551 4.626 -0.075 RESID 59 (A): C 177.290 177.290 176.572 0.718 RESID 59 (A): CA 50.910 50.910 50.758 0.152 RESID 59 (A): CB 21.770 21.770 20.529 1.241 RESID 59 (A): H 8.519 8.519 8.320 0.199 RESID 60 (L): N 121.740 121.740 121.885 -0.145 RESID 60 (L): HA 4.784 4.784 4.476 0.308 RESID 60 (L): C 175.420 175.420 176.504 -1.084 RESID 60 (L): CA 53.280 53.280 54.080 -0.800 RESID 60 (L): CB 42.590 42.590 42.993 -0.403 RESID 60 (L): H 8.363 8.363 8.137 0.226 RESID 61 (D): N 117.480 117.480 121.024 -3.544 RESID 61 (D): HA 4.559 4.559 4.779 -0.220 RESID 61 (D): C 177.190 177.190 176.762 0.428 RESID 61 (D): CA 53.890 53.890 53.390 0.500 RESID 61 (D): CB 41.170 41.170 40.995 0.175 RESID 61 (D): H 7.758 7.758 8.675 -0.917 RESID 62 (G): N 109.820 109.820 112.598 -2.778 RESID 62 (G): C 173.360 173.360 173.347 0.013 RESID 62 (G): CA 45.130 45.130 44.401 0.729 RESID 62 (G): H 8.656 8.656 8.397 0.259 RESID 63 (D): N 121.160 121.160 122.626 -1.466 RESID 63 (D): HA 4.502 4.502 4.684 -0.182 RESID 63 (D): C 176.020 176.020 175.707 0.313 RESID 63 (D): CA 55.100 55.100 53.813 1.287 RESID 63 (D): CB 41.720 41.720 41.166 0.554 RESID 63 (D): H 8.099 8.099 7.584 0.515 RESID 64 (V): N 114.530 114.530 121.702 -7.172 RESID 64 (V): HA 4.441 4.441 4.717 -0.276 RESID 64 (V): C 175.410 175.410 174.219 1.191 RESID 64 (V): CA 57.510 57.510 58.096 -0.586 RESID 64 (V): CB 33.800 33.800 32.430 1.370 RESID 64 (V): H 7.721 7.721 8.471 -0.750 RESID 65 (P): HA 4.475 4.475 4.455 0.019 RESID 66 (F): N 113.770 113.770 112.504 1.266 RESID 66 (F): HA 5.285 5.285 5.190 0.095 RESID 66 (F): H 5.717 5.717 7.721 -2.004 RESID 67 (S): N 116.550 116.550 117.962 -1.412 RESID 67 (S): HA 4.037 4.037 3.945 0.092 RESID 67 (S): C 175.300 175.300 176.212 -0.912 RESID 67 (S): CA 63.030 63.030 62.403 0.627 RESID 67 (S): H 7.521 7.521 7.715 -0.194 RESID 68 (Q): N 120.360 120.360 118.475 1.885 RESID 68 (Q): HA 4.421 4.421 4.216 0.205 RESID 68 (Q): C 177.110 177.110 176.242 0.868 RESID 68 (Q): CA 58.130 58.130 57.898 0.233 RESID 68 (Q): CB 27.340 27.340 27.637 -0.297 RESID 68 (Q): H 9.197 9.197 8.537 0.660 RESID 69 (K): N 118.620 118.620 117.845 0.775 RESID 69 (K): HA 4.598 4.598 4.550 0.048 RESID 69 (K): C 175.180 175.180 174.917 0.263 RESID 69 (K): CA 57.480 57.480 56.345 1.135 RESID 69 (K): CB 34.170 34.170 34.444 -0.274 RESID 69 (K): H 8.465 8.465 8.150 0.315 RESID 70 (V): N 117.230 117.230 118.693 -1.463 RESID 70 (V): HA 4.979 4.979 4.731 0.248 RESID 70 (V): C 173.500 173.500 173.771 -0.271 RESID 70 (V): CA 60.820 60.820 59.834 0.986 RESID 70 (V): CB 35.320 35.320 33.637 1.683 RESID 70 (V): H 7.585 7.585 7.563 0.022 RESID 71 (A): N 129.280 129.280 132.674 -3.394 RESID 71 (A): HA 4.936 4.936 4.817 0.119 RESID 71 (A): C 177.020 177.020 175.943 1.077 RESID 71 (A): CA 51.320 51.320 50.413 0.907 RESID 71 (A): CB 21.190 21.190 21.032 0.158 RESID 71 (A): H 9.009 9.009 9.215 -0.206 RESID 72 (V): N 127.330 127.330 126.143 1.187 RESID 72 (V): HA 5.163 5.163 4.920 0.243 RESID 72 (V): C 175.860 175.860 175.953 -0.093 RESID 72 (V): CA 61.880 61.880 62.141 -0.261 RESID 72 (V): CB 33.630 33.630 32.544 1.086 RESID 72 (V): H 9.082 9.082 8.677 0.405 RESID 73 (S): N 122.040 122.040 123.687 -1.647 RESID 73 (S): HA 4.951 4.951 4.924 0.027 RESID 73 (S): C 173.460 173.460 172.884 0.576 RESID 73 (S): CA 57.220 57.220 56.698 0.522 RESID 73 (S): CB 66.700 66.700 66.133 0.567 RESID 73 (S): H 9.520 9.520 9.195 0.325 RESID 74 (N): N 119.030 119.030 118.805 0.225 RESID 74 (N): HA 5.005 5.005 4.983 0.022 RESID 74 (N): C 174.040 174.040 174.268 -0.228 RESID 74 (N): CA 54.590 54.590 53.359 1.231 RESID 74 (N): CB 39.580 39.580 39.697 -0.116 RESID 74 (N): H 8.713 8.713 8.485 0.228 RESID 75 (Y): N 124.580 124.580 121.994 2.586 RESID 75 (Y): HA 4.582 4.582 4.766 -0.184 RESID 75 (Y): C 173.570 173.570 173.229 0.341 RESID 75 (Y): CA 57.480 57.480 58.148 -0.667 RESID 75 (Y): CB 42.490 42.490 42.164 0.326 RESID 75 (Y): H 8.409 8.409 9.185 -0.776 RESID 76 (D): N 128.860 128.860 129.468 -0.608 RESID 76 (D): HA 5.093 5.093 5.137 -0.044 RESID 76 (D): C 174.750 174.750 174.282 0.468 RESID 76 (D): CA 53.420 53.420 53.435 -0.015 RESID 76 (D): CB 41.880 41.880 43.171 -1.291 RESID 76 (D): H 8.057 8.057 8.248 -0.191 RESID 77 (S): N 117.800 117.800 118.102 -0.302 RESID 77 (S): HA 4.373 4.373 4.545 -0.172 RESID 77 (S): C 174.680 174.680 173.648 1.032 RESID 77 (S): CA 58.980 58.980 57.545 1.435 RESID 77 (S): CB 65.220 65.220 65.399 -0.179 RESID 77 (S): H 7.594 7.594 8.154 -0.560 RESID 78 (D): N 123.410 123.410 120.863 2.547 RESID 78 (D): HA 4.347 4.347 4.441 -0.094 RESID 78 (D): C 174.720 174.720 176.493 -1.773 RESID 78 (D): CA 55.970 55.970 55.779 0.191 RESID 78 (D): CB 40.190 40.190 40.294 -0.104 RESID 78 (D): H 9.089 9.089 9.037 0.052 RESID 79 (G): N 105.240 105.240 103.610 1.630 RESID 79 (G): C 173.930 173.930 173.559 0.371 RESID 79 (G): CA 45.420 45.420 45.222 0.198 RESID 79 (G): H 8.631 8.631 8.334 0.297 RESID 80 (Y): N 118.850 118.850 120.782 -1.932 RESID 80 (Y): HA 4.408 4.408 4.752 -0.344 RESID 80 (Y): C 175.200 175.200 174.678 0.522 RESID 80 (Y): CA 58.260 58.260 58.110 0.150 RESID 80 (Y): CB 40.730 40.730 40.363 0.367 RESID 80 (Y): H 8.228 8.228 7.964 0.264 RESID 81 (V): N 114.830 114.830 116.351 -1.521 RESID 81 (V): HA 5.346 5.346 5.495 -0.149 RESID 81 (V): C 175.580 175.580 175.386 0.194 RESID 81 (V): CA 59.310 59.310 59.028 0.282 RESID 81 (V): CB 35.590 35.590 34.537 1.053 RESID 81 (V): H 9.058 9.058 8.984 0.074 RESID 82 (G): N 110.680 110.680 112.168 -1.488 RESID 82 (G): C 174.230 174.230 172.350 1.880 RESID 82 (G): CA 46.930 46.930 46.048 0.882 RESID 82 (G): H 8.439 8.439 9.084 -0.645 RESID 83 (S): N 122.560 122.560 115.756 6.804 RESID 83 (S): HA 5.473 5.473 5.540 -0.067 RESID 83 (S): C 169.920 169.920 173.078 -3.158 RESID 83 (S): CA 58.130 58.130 56.613 1.517 RESID 83 (S): CB 67.720 67.720 66.936 0.784 RESID 83 (S): H 9.289 9.289 8.780 0.509 RESID 84 (Q): N 121.660 121.660 119.477 2.183 RESID 84 (Q): HA 5.439 5.439 5.454 -0.015 RESID 84 (Q): C 173.290 173.290 174.375 -1.085 RESID 84 (Q): CA 53.350 53.350 53.512 -0.162 RESID 84 (Q): CB 32.750 32.750 32.477 0.273 RESID 84 (Q): H 9.227 9.227 9.266 -0.039 RESID 85 (A): N 125.650 125.650 127.902 -2.252 RESID 85 (A): HA 5.647 5.647 5.038 0.609 RESID 85 (A): C 175.950 175.950 175.672 0.278 RESID 85 (A): CA 50.070 50.070 50.495 -0.425 RESID 85 (A): CB 23.150 23.150 20.372 2.778 RESID 85 (A): H 9.565 9.565 9.245 0.320 RESID 86 (V): N 120.460 120.460 126.627 -6.167 RESID 86 (V): HA 4.892 4.892 4.764 0.128 RESID 86 (V): C 175.330 175.330 174.913 0.417 RESID 86 (V): CA 61.020 61.020 61.113 -0.093 RESID 86 (V): CB 34.580 34.580 32.585 1.995 RESID 86 (V): H 8.831 8.831 9.216 -0.385 RESID 87 (F): N 122.820 122.820 125.981 -3.161 RESID 87 (F): HA 6.118 6.118 5.724 0.394 RESID 87 (F): C 174.680 174.680 174.220 0.460 RESID 87 (F): CA 54.270 54.270 54.646 -0.376 RESID 87 (F): CB 42.700 42.700 42.477 0.223 RESID 87 (F): H 8.367 8.367 8.912 -0.545 RESID 88 (S): N 114.380 114.380 116.436 -2.056 RESID 88 (S): HA 4.943 4.943 4.698 0.245 RESID 88 (S): C 172.100 172.100 173.448 -1.348 RESID 88 (S): CA 57.410 57.410 57.463 -0.053 RESID 88 (S): CB 66.090 66.090 66.597 -0.508 RESID 88 (S): H 8.317 8.317 8.666 -0.349 RESID 89 (D): N 120.080 120.080 118.346 1.734 RESID 89 (D): HA 4.026 4.026 4.331 -0.305 RESID 89 (D): C 175.650 175.650 175.465 0.185 RESID 89 (D): CA 56.040 56.040 55.875 0.165 RESID 89 (D): CB 38.980 38.980 39.776 -0.796 RESID 89 (D): H 8.373 8.373 8.612 -0.239 RESID 90 (L): N 120.920 120.920 116.528 4.392 RESID 90 (L): HA 4.327 4.327 5.101 -0.774 RESID 90 (L): C 177.990 177.990 177.289 0.701 RESID 90 (L): CA 55.910 55.910 53.928 1.982 RESID 90 (L): CB 42.610 42.610 44.534 -1.924 RESID 90 (L): H 9.440 9.440 8.275 1.165 RESID 91 (T): N 110.970 110.970 114.006 -3.036 RESID 91 (T): HA 4.652 4.652 5.018 -0.366 RESID 91 (T): C 176.640 176.640 176.096 0.544 RESID 91 (T): CA 60.620 60.620 59.435 1.185 RESID 91 (T): CB 70.760 70.760 71.052 -0.292 RESID 91 (T): H 8.745 8.745 8.515 0.230 RESID 92 (F): N 119.220 119.220 124.237 -5.017 RESID 92 (F): HA 4.320 4.320 4.055 0.265 RESID 92 (F): C 178.830 178.830 176.631 2.199 RESID 92 (F): CA 58.200 58.200 62.315 -4.114 RESID 92 (F): CB 36.020 36.020 39.194 -3.174 RESID 92 (F): H 9.378 9.378 8.642 0.736 RESID 93 (A): N 118.700 118.700 119.280 -0.580 RESID 93 (A): HA 4.234 4.234 4.023 0.211 RESID 93 (A): C 179.900 179.900 178.559 1.341 RESID 93 (A): CA 54.270 54.270 54.447 -0.177 RESID 93 (A): CB 19.170 19.170 18.326 0.844 RESID 93 (A): H 8.036 8.036 8.704 -0.668 RESID 94 (E): N 118.280 118.280 117.059 1.221 RESID 94 (E): HA 3.966 3.966 3.912 0.054 RESID 94 (E): C 177.370 177.370 177.993 -0.623 RESID 94 (E): CA 58.000 58.000 57.287 0.713 RESID 94 (E): CB 30.250 30.250 29.513 0.737 RESID 94 (E): H 7.455 7.455 7.695 -0.240 RESID 95 (L): N 117.740 117.740 122.274 -4.534 RESID 95 (L): HA 3.840 3.840 4.013 -0.173 RESID 95 (L): C 177.290 177.290 175.279 2.011 RESID 95 (L): CA 59.900 59.900 59.281 0.620 RESID 95 (L): H 7.121 7.121 7.335 -0.214 RESID 96 (P): C 179.870 179.870 178.640 1.230 RESID 96 (P): CA 65.800 65.800 65.349 0.451 RESID 96 (P): CB 31.600 31.600 31.072 0.528 RESID 97 (Q): N 114.090 114.090 117.822 -3.732 RESID 97 (Q): HA 4.187 4.187 4.121 0.066 RESID 97 (Q): C 177.900 177.900 179.002 -1.102 RESID 97 (Q): CA 57.670 57.670 58.614 -0.944 RESID 97 (Q): CB 29.000 29.000 28.535 0.465 RESID 97 (Q): H 7.787 7.787 7.860 -0.073 RESID 98 (L): N 119.820 119.820 116.268 3.552 RESID 98 (L): HA 3.915 3.915 4.759 -0.844 RESID 98 (L): C 178.030 178.030 177.376 0.654 RESID 98 (L): CA 57.670 57.670 56.859 0.810 RESID 98 (L): CB 42.440 42.440 41.229 1.211 RESID 98 (L): H 8.086 8.086 8.050 0.036 RESID 99 (A): N 118.210 118.210 121.448 -3.238 RESID 99 (A): HA 3.807 3.807 4.027 -0.220 RESID 99 (A): C 177.090 177.090 179.210 -2.120 RESID 99 (A): CA 54.730 54.730 54.574 0.156 RESID 99 (A): CB 18.400 18.400 18.085 0.315 RESID 99 (A): H 7.349 7.349 7.738 -0.389 RESID 100 (N): N 112.410 112.410 117.985 -5.575 RESID 100 (N): HA 4.374 4.374 4.393 -0.019 RESID 100 (N): C 176.240 176.240 177.702 -1.462 RESID 100 (N): CA 54.270 54.270 56.474 -2.204 RESID 100 (N): CB 38.620 38.620 38.058 0.562 RESID 100 (N): H 7.443 7.443 7.770 -0.327 RESID 101 (M): N 115.650 115.650 118.226 -2.576 RESID 101 (M): HA 3.738 3.738 4.187 -0.449 RESID 101 (M): C 176.070 176.070 178.504 -2.434 RESID 101 (M): CA 59.510 59.510 58.550 0.960 RESID 101 (M): CB 35.170 35.170 32.059 3.111 RESID 101 (M): H 7.733 7.733 7.852 -0.119 RESID 102 (N): N 114.600 114.600 117.656 -3.056 RESID 102 (N): HA 4.832 4.832 4.470 0.362 RESID 102 (N): C 174.870 174.870 177.731 -2.861 RESID 102 (N): CA 53.610 53.610 55.953 -2.343 RESID 102 (N): CB 42.930 42.930 38.182 4.748 RESID 102 (N): H 7.189 7.189 7.937 -0.748 RESID 103 (S): C 175.690 175.690 175.994 -0.304 RESID 103 (S): CA 61.540 61.540 62.039 -0.499 RESID 103 (S): CB 63.350 63.350 63.019 0.331 RESID 104 (D): N 121.490 121.490 121.470 0.020 RESID 104 (D): HA 4.750 4.750 4.526 0.224 RESID 104 (D): C 176.290 176.290 176.929 -0.639 RESID 104 (D): CA 56.560 56.560 56.056 0.504 RESID 104 (D): CB 41.330 41.330 40.898 0.432 RESID 104 (D): H 8.761 8.761 7.877 0.884 RESID 105 (A): N 121.330 121.330 119.939 1.391 RESID 105 (A): HA 4.352 4.352 4.416 -0.064 RESID 105 (A): C 175.950 175.950 177.401 -1.451 RESID 105 (A): CA 51.970 51.970 52.947 -0.977 RESID 105 (A): CB 18.890 18.890 19.642 -0.752 RESID 105 (A): H 7.847 7.847 7.724 0.123 RESID 106 (A): N 120.580 120.580 121.148 -0.568 RESID 106 (A): HA 4.117 4.117 4.607 -0.490 RESID 106 (A): C 178.440 178.440 178.100 0.340 RESID 106 (A): CA 54.460 54.460 52.083 2.377 RESID 106 (A): CB 19.200 19.200 20.543 -1.343 RESID 106 (A): H 7.183 7.183 7.379 -0.196 RESID 107 (G): N 106.130 106.130 107.196 -1.066 RESID 107 (G): C 174.310 174.310 173.457 0.853 RESID 107 (G): CA 45.750 45.750 45.212 0.539 RESID 107 (G): H 8.554 8.554 8.530 0.024 RESID 108 (V): N 121.330 121.330 115.411 5.919 RESID 108 (V): HA 4.525 4.525 4.858 -0.333 RESID 108 (V): C 174.360 174.360 174.251 0.109 RESID 108 (V): CA 61.740 61.740 59.392 2.348 RESID 108 (V): CB 32.950 32.950 33.782 -0.832 RESID 108 (V): H 7.806 7.806 7.247 0.559 RESID 109 (N): N 124.120 124.120 119.699 4.421 RESID 109 (N): HA 4.991 4.991 4.969 0.022 RESID 109 (N): C 172.880 172.880 173.786 -0.906 RESID 109 (N): CA 52.830 52.830 51.870 0.960 RESID 109 (N): CB 42.690 42.690 41.457 1.233 RESID 109 (N): H 8.617 8.617 8.630 -0.013 RESID 110 (L): N 124.250 124.250 124.434 -0.184 RESID 110 (L): HA 4.768 4.768 4.976 -0.208 RESID 110 (L): C 173.470 173.470 175.545 -2.075 RESID 110 (L): CA 54.990 54.990 54.005 0.985 RESID 110 (L): CB 45.600 45.600 46.250 -0.650 RESID 110 (L): H 7.885 7.885 8.493 -0.608 RESID 111 (S): N 116.380 116.380 117.208 -0.828 RESID 111 (S): HA 4.711 4.711 4.800 -0.089 RESID 111 (S): C 172.350 172.350 172.129 0.221 RESID 111 (S): CA 56.890 56.890 57.687 -0.797 RESID 111 (S): CB 66.410 66.410 65.483 0.927 RESID 111 (S): H 8.681 8.681 9.266 -0.585 RESID 112 (L): N 125.080 125.080 126.478 -1.398 RESID 112 (L): HA 5.078 5.078 5.179 -0.101 RESID 112 (L): C 174.950 174.950 175.591 -0.641 RESID 112 (L): CA 53.480 53.480 54.159 -0.679 RESID 112 (L): CB 46.060 46.060 44.450 1.610 RESID 112 (L): H 8.482 8.482 8.461 0.021 RESID 113 (R): N 119.310 119.310 125.046 -5.736 RESID 113 (R): HA 4.835 4.835 4.991 -0.156 RESID 113 (R): C 173.170 173.170 174.052 -0.882 RESID 113 (R): CA 54.530 54.530 54.254 0.276 RESID 113 (R): CB 34.090 34.090 34.425 -0.335 RESID 113 (R): H 8.471 8.471 9.102 -0.631 RESID 114 (R): N 122.950 122.950 122.520 0.430 RESID 114 (R): HA 5.274 5.274 4.434 0.840 RESID 114 (R): C 175.810 175.810 175.298 0.512 RESID 114 (R): CA 54.660 54.660 55.791 -1.131 RESID 114 (R): CB 32.870 32.870 31.431 1.439 RESID 114 (R): H 8.976 8.976 8.695 0.281 RESID 115 (N): N 126.960 126.960 126.207 0.753 RESID 115 (N): HA 4.912 4.912 4.824 0.088 RESID 115 (N): C 175.230 175.230 175.388 -0.158 RESID 115 (N): CA 51.910 51.910 51.226 0.684 RESID 115 (N): CB 39.970 39.970 38.228 1.742 RESID 115 (N): H 9.446 9.446 9.017 0.429 RESID 116 (G): N 116.850 116.850 115.501 1.349 RESID 116 (G): H 9.171 9.171 8.248 0.923 RESID 117 (N): N 125.360 125.360 122.529 2.831 RESID 117 (N): HA 4.425 4.425 5.430 -1.005 RESID 117 (N): C 172.050 172.050 174.826 -2.776 RESID 117 (N): CA 53.090 53.090 52.397 0.693 RESID 117 (N): CB 38.690 38.690 40.725 -2.035 RESID 117 (N): H 8.802 8.802 8.061 0.741 RESID 118 (I): N 118.420 118.420 115.561 2.859 RESID 118 (I): HA 4.613 4.613 4.777 -0.164 RESID 118 (I): C 174.560 174.560 173.788 0.772 RESID 118 (I): CA 60.160 60.160 59.847 0.313 RESID 118 (I): CB 40.180 40.180 40.658 -0.478 RESID 118 (I): H 7.661 7.661 8.098 -0.437 RESID 119 (V): N 127.270 127.270 123.967 3.303 RESID 119 (V): HA 4.778 4.778 4.600 0.178 RESID 119 (V): C 174.400 174.400 175.138 -0.738 RESID 119 (V): CA 62.130 62.130 61.549 0.581 RESID 119 (V): CB 34.290 34.290 33.960 0.330 RESID 119 (V): H 8.921 8.921 9.177 -0.256 RESID 120 (I): N 125.190 125.190 121.835 3.355 RESID 120 (I): HA 4.642 4.642 5.072 -0.429 RESID 120 (I): C 174.760 174.760 173.698 1.062 RESID 120 (I): CA 61.080 61.080 59.258 1.822 RESID 120 (I): CB 42.340 42.340 40.562 1.778 RESID 120 (I): H 8.966 8.966 9.360 -0.394 RESID 121 (L): N 130.790 130.790 127.705 3.085 RESID 121 (L): HA 5.255 5.255 5.348 -0.093 RESID 121 (L): C 175.620 175.620 174.488 1.132 RESID 121 (L): CA 53.870 53.870 53.280 0.590 RESID 121 (L): CB 45.380 45.380 45.455 -0.075 RESID 121 (L): H 9.469 9.469 9.106 0.363 RESID 122 (E): N 127.240 127.240 123.833 3.407 RESID 122 (E): HA 5.065 5.065 5.535 -0.470 RESID 122 (E): C 175.150 175.150 174.896 0.254 RESID 122 (E): CA 55.380 55.380 53.749 1.631 RESID 122 (E): CB 33.820 33.820 33.917 -0.097 RESID 122 (E): H 8.737 8.737 9.255 -0.518 RESID 123 (G): N 110.660 110.660 108.076 2.584 RESID 123 (G): C 172.210 172.210 171.996 0.214 RESID 123 (G): CA 45.360 45.360 45.301 0.059 RESID 123 (G): H 8.926 8.926 8.969 -0.043 RESID 124 (R): N 122.760 122.760 118.892 3.868 RESID 124 (R): HA 4.971 4.971 5.178 -0.207 RESID 124 (R): C 173.450 173.450 173.934 -0.484 RESID 124 (R): CA 55.640 55.640 54.772 0.868 RESID 124 (R): CB 34.020 34.020 35.558 -1.538 RESID 124 (R): H 8.960 8.960 8.800 0.160 RESID 125 (A): N 125.310 125.310 124.442 0.868 RESID 125 (A): HA 4.802 4.802 4.649 0.153 RESID 125 (A): C 174.180 174.180 174.546 -0.366 RESID 125 (A): CA 51.060 51.060 50.820 0.240 RESID 125 (A): CB 22.120 22.120 21.717 0.403 RESID 125 (A): H 8.798 8.798 9.130 -0.332 RESID 126 (D): N 122.090 122.090 126.242 -4.152 RESID 126 (D): HA 4.685 4.685 4.845 -0.160 RESID 126 (D): C 175.550 175.550 175.068 0.482 RESID 126 (D): CA 53.550 53.550 53.402 0.148 RESID 126 (D): CB 40.850 40.850 41.657 -0.807 RESID 126 (D): H 8.538 8.538 8.102 0.436 RESID 127 (L): N 126.040 126.040 125.878 0.162 RESID 127 (L): HA 4.715 4.715 4.770 -0.055 RESID 127 (L): C 179.010 179.010 177.879 1.131 RESID 127 (L): CA 54.920 54.920 53.096 1.824 RESID 127 (L): CB 40.180 40.180 40.456 -0.277 RESID 127 (L): H 7.633 7.633 7.940 -0.307 RESID 128 (T): N 117.300 117.300 114.238 3.062 RESID 128 (T): HA 3.431 3.431 4.170 -0.739 RESID 128 (T): C 176.060 176.060 176.392 -0.332 RESID 128 (T): CA 66.910 66.910 65.497 1.413 RESID 128 (T): CB 69.320 69.320 68.304 1.016 RESID 128 (T): H 8.946 8.946 8.759 0.187 RESID 129 (S): N 114.130 114.130 116.790 -2.660 RESID 129 (S): HA 4.438 4.438 4.306 0.132 RESID 129 (S): C 173.830 173.830 175.468 -1.638 RESID 129 (S): CA 58.980 58.980 60.031 -1.050 RESID 129 (S): CB 63.840 63.840 63.364 0.476 RESID 129 (S): H 8.562 8.562 8.068 0.494 RESID 130 (V): N 122.310 122.310 119.370 2.940 RESID 130 (V): HA 4.022 4.022 3.494 0.528 RESID 130 (V): C 175.000 175.000 177.049 -2.049 RESID 130 (V): CA 62.590 62.590 65.118 -2.528 RESID 130 (V): CB 31.930 31.930 30.588 1.342 RESID 130 (V): H 7.425 7.425 8.347 -0.922 RESID 133 (P): C 177.250 177.250 176.716 0.534 RESID 133 (P): CA 64.420 64.420 64.507 -0.087 RESID 133 (P): CB 32.260 32.260 32.328 -0.068 RESID 134 (D): N 117.360 117.360 116.747 0.613 RESID 134 (D): HA 4.846 4.846 4.575 0.271 RESID 134 (D): C 175.760 175.760 175.593 0.167 RESID 134 (D): CA 53.940 53.940 54.476 -0.536 RESID 134 (D): CB 41.870 41.870 40.378 1.492 RESID 134 (D): H 8.348 8.348 8.268 0.080 RESID 135 (A): N 123.540 123.540 122.940 0.600 RESID 135 (A): HA 4.283 4.283 4.917 -0.634 RESID 135 (A): C 176.200 176.200 176.051 0.149 RESID 135 (A): CA 54.270 54.270 51.334 2.936 RESID 135 (A): CB 19.890 19.890 20.019 -0.129 RESID 135 (A): H 7.338 7.338 7.252 0.086 RESID 136 (D): N 124.730 124.730 123.692 1.038 RESID 136 (D): HA 4.669 4.669 5.195 -0.526 RESID 136 (D): C 173.480 173.480 174.800 -1.320 RESID 136 (D): CA 53.220 53.220 53.304 -0.084 RESID 136 (D): CB 42.540 42.540 45.112 -2.572 RESID 136 (D): H 8.066 8.066 8.330 -0.264 RESID 137 (V): N 125.150 125.150 122.937 2.213 RESID 137 (V): HA 5.207 5.207 4.895 0.312 RESID 137 (V): C 174.550 174.550 174.650 -0.100 RESID 137 (V): CA 61.020 61.020 60.677 0.343 RESID 137 (V): CB 33.350 33.350 32.218 1.132 RESID 137 (V): H 8.764 8.764 8.931 -0.167 RESID 138 (E): N 126.880 126.880 128.258 -1.378 RESID 138 (E): HA 5.424 5.424 5.661 -0.237 RESID 138 (E): C 173.470 173.470 174.774 -1.304 RESID 138 (E): CA 55.250 55.250 54.574 0.676 RESID 138 (E): CB 36.250 36.250 33.122 3.128 RESID 138 (E): H 8.521 8.521 9.199 -0.678 RESID 139 (L): N 126.920 126.920 127.927 -1.007 RESID 139 (L): HA 5.597 5.597 5.248 0.349 RESID 139 (L): C 174.620 174.620 175.006 -0.386 RESID 139 (L): CA 53.480 53.480 53.547 -0.067 RESID 139 (L): CB 46.330 46.330 45.842 0.488 RESID 139 (L): H 8.917 8.917 9.251 -0.334 RESID 140 (T): N 124.170 124.170 122.881 1.289 RESID 140 (T): HA 5.452 5.452 5.285 0.167 RESID 140 (T): C 173.350 173.350 173.227 0.123 RESID 140 (T): CA 62.520 62.520 61.418 1.102 RESID 140 (T): CB 71.080 71.080 70.820 0.260 RESID 140 (T): H 9.026 9.026 9.253 -0.227 RESID 141 (V): N 126.100 126.100 127.384 -1.284 RESID 141 (V): HA 4.803 4.803 5.331 -0.528 RESID 141 (V): C 172.450 172.450 173.793 -1.343 RESID 141 (V): CA 61.150 61.150 60.755 0.395 RESID 141 (V): CB 35.100 35.100 34.997 0.103 RESID 141 (V): H 9.670 9.670 9.310 0.360 RESID 142 (A): N 129.650 129.650 129.546 0.104 RESID 142 (A): HA 5.301 5.301 4.961 0.340 RESID 142 (A): C 175.870 175.870 175.606 0.264 RESID 142 (A): CA 50.470 50.470 49.879 0.591 RESID 142 (A): CB 21.710 21.710 21.233 0.477 RESID 142 (A): H 8.770 8.770 9.107 -0.337 RESID 143 (F): N 120.760 120.760 118.672 2.088 RESID 143 (F): HA 4.665 4.665 5.616 -0.951 RESID 143 (F): C 174.760 174.760 173.490 1.270 RESID 143 (F): CA 56.490 56.490 54.107 2.383 RESID 143 (F): CB 41.260 41.260 41.574 -0.314 RESID 143 (F): H 9.313 9.313 8.839 0.474 RESID 144 (P): HA 4.607 4.607 4.461 0.146 RESID 144 (P): C 174.230 174.230 175.715 -1.485 RESID 144 (P): CA 63.440 63.440 62.670 0.770 RESID 144 (P): CB 30.500 30.500 29.649 0.851 RESID 145 (A): N 119.630 119.630 123.235 -3.605 RESID 145 (A): HA 4.407 4.407 4.967 -0.560 RESID 145 (A): C 174.040 174.040 175.505 -1.465 RESID 145 (A): CA 50.400 50.400 51.080 -0.680 RESID 145 (A): CB 23.810 23.810 21.141 2.669 RESID 145 (A): H 7.234 7.234 8.305 -1.071 RESID 146 (A): N 117.290 117.290 121.756 -4.466 RESID 146 (A): HA 3.677 3.677 5.027 -1.350 RESID 146 (A): C 177.360 177.360 174.967 2.393 RESID 146 (A): CA 53.220 53.220 52.056 1.163 RESID 146 (A): CB 18.670 18.670 21.645 -2.975 RESID 146 (A): H 8.190 8.190 8.259 -0.069 RESID 147 (V): N 120.660 120.660 124.845 -4.185 RESID 147 (V): HA 3.971 3.971 4.097 -0.126 RESID 147 (V): C 177.840 177.840 176.065 1.775 RESID 147 (V): CA 62.520 62.520 62.524 -0.004 RESID 147 (V): CB 32.600 32.600 33.416 -0.816 RESID 147 (V): H 8.153 8.153 8.961 -0.808 RESID 148 (T): N 121.820 121.820 121.193 0.627 RESID 148 (T): HA 4.250 4.250 4.483 -0.233 RESID 148 (T): C 175.570 175.570 175.228 0.342 RESID 148 (T): CA 63.110 63.110 63.062 0.049 RESID 148 (T): CB 68.780 68.780 69.918 -1.138 RESID 148 (T): H 9.060 9.060 8.726 0.334 RESID 149 (S): N 114.900 114.900 116.512 -1.612 RESID 149 (S): HA 4.604 4.604 4.786 -0.182 RESID 149 (S): C 172.740 172.740 172.501 0.239 RESID 149 (S): CA 57.670 57.670 58.387 -0.717 RESID 149 (S): CB 65.060 65.060 66.349 -1.289 RESID 149 (S): H 7.277 7.277 8.068 -0.791 RESID 150 (T): N 117.480 117.480 117.632 -0.152 RESID 150 (T): HA 5.180 5.180 4.689 0.491 RESID 150 (T): C 171.280 171.280 173.211 -1.931 RESID 150 (T): CA 60.880 60.880 60.835 0.045 RESID 150 (T): CB 68.780 68.780 71.053 -2.273 RESID 150 (T): H 8.391 8.391 8.382 0.009 RESID 151 (N): N 122.630 122.630 123.996 -1.366 RESID 151 (N): HA 5.208 5.208 5.068 0.140 RESID 151 (N): C 176.840 176.840 174.074 2.766 RESID 151 (N): CA 52.370 52.370 51.943 0.427 RESID 151 (N): CB 38.760 38.760 39.213 -0.453 RESID 151 (N): H 8.258 8.258 9.026 -0.768 RESID 152 (G): N 112.460 112.460 110.216 2.244 RESID 152 (G): C 171.530 171.530 172.359 -0.829 RESID 152 (G): CA 42.610 42.610 45.275 -2.664 RESID 152 (G): H 8.936 8.936 7.896 1.040 RESID 153 (D): N 118.450 118.450 123.226 -4.776 RESID 153 (D): HA 4.641 4.641 4.850 -0.209 RESID 153 (D): C 175.820 175.820 175.040 0.780 RESID 153 (D): CA 53.480 53.480 53.659 -0.179 RESID 153 (D): CB 41.800 41.800 41.151 0.649 RESID 153 (D): H 8.152 8.152 7.999 0.153 RESID 154 (R): N 125.660 125.660 124.131 1.529 RESID 154 (R): HA 4.671 4.671 4.244 0.427 RESID 154 (R): C 176.270 176.270 175.691 0.579 RESID 154 (R): CA 55.970 55.970 56.256 -0.286 RESID 154 (R): CB 29.290 29.290 29.468 -0.178 RESID 154 (R): H 8.461 8.461 8.224 0.237 RESID 155 (I): N 126.290 126.290 126.015 0.275 RESID 155 (I): HA 4.029 4.029 3.947 0.082 RESID 155 (I): C 176.730 176.730 176.852 -0.122 RESID 155 (I): CA 63.310 63.310 63.387 -0.077 RESID 155 (I): CB 37.940 37.940 38.665 -0.725 RESID 155 (I): H 8.199 8.199 8.343 -0.144 RESID 156 (E): N 119.650 119.650 117.844 1.806 RESID 156 (E): HA 4.663 4.663 4.661 0.002 RESID 156 (E): C 174.910 174.910 174.930 -0.020 RESID 156 (E): CA 54.460 54.460 53.114 1.345 RESID 156 (E): CB 31.790 31.790 30.778 1.012 RESID 156 (E): H 8.380 8.380 7.877 0.503 RESID 157 (P): HA 4.120 4.120 4.339 -0.219 RESID 157 (P): C 177.710 177.710 176.098 1.612 RESID 157 (P): CA 66.910 66.910 64.671 2.239 RESID 157 (P): CB 31.380 31.380 31.872 -0.492 RESID 158 (E): N 112.170 112.170 113.964 -1.794 RESID 158 (E): HA 4.541 4.541 4.514 0.027 RESID 158 (E): C 174.890 174.890 174.280 0.610 RESID 158 (E): CA 57.080 57.080 55.661 1.419 RESID 158 (E): CB 30.370 30.370 30.412 -0.042 RESID 158 (E): H 8.514 8.514 8.638 -0.124 RESID 159 (V): N 118.090 118.090 120.185 -2.095 RESID 159 (V): HA 5.244 5.244 4.533 0.711 RESID 159 (V): C 174.260 174.260 173.741 0.519 RESID 159 (V): CA 61.870 61.870 61.578 0.292 RESID 159 (V): CB 35.240 35.240 35.307 -0.067 RESID 159 (V): H 7.489 7.489 7.231 0.258 RESID 160 (V): N 124.000 124.000 126.197 -2.197 RESID 160 (V): HA 4.897 4.897 4.579 0.318 RESID 160 (V): C 172.900 172.900 173.496 -0.596 RESID 160 (V): CA 59.050 59.050 59.757 -0.707 RESID 160 (V): CB 35.040 35.040 35.649 -0.609 RESID 160 (V): H 9.061 9.061 8.815 0.246 RESID 161 (Q): N 124.850 124.850 122.187 2.663 RESID 161 (Q): HA 5.669 5.669 5.320 0.349 RESID 161 (Q): C 174.090 174.090 173.733 0.357 RESID 161 (Q): CA 53.870 53.870 53.989 -0.119 RESID 161 (Q): CB 36.590 36.590 33.306 3.284 RESID 161 (Q): H 8.729 8.729 8.533 0.196 RESID 162 (W): N 125.290 125.290 125.049 0.241 RESID 162 (W): HA 4.932 4.932 5.021 -0.089 RESID 162 (W): C 174.970 174.970 175.294 -0.324 RESID 162 (W): CA 58.980 58.980 56.016 2.965 RESID 162 (W): CB 33.210 33.210 32.388 0.822 RESID 162 (W): H 9.737 9.737 9.556 0.181 RESID 163 (K): N 124.450 124.450 124.372 0.078 RESID 163 (K): HA 4.949 4.949 5.165 -0.216 RESID 163 (K): C 176.600 176.600 175.587 1.013 RESID 163 (K): CA 55.380 55.380 55.345 0.035 RESID 163 (K): CB 32.200 32.200 32.642 -0.442 RESID 163 (K): H 8.607 8.607 8.637 -0.030 RESID 164 (L): N 126.720 126.720 126.630 0.090 RESID 164 (L): HA 4.412 4.412 4.704 -0.292 RESID 164 (L): C 176.240 176.240 175.622 0.618 RESID 164 (L): CA 55.710 55.710 54.115 1.595 RESID 164 (L): CB 42.070 42.070 43.835 -1.765 RESID 164 (L): H 8.421 8.421 9.073 -0.652 RESID 165 (K): N 124.100 124.100 121.935 2.165 RESID 165 (K): HA 4.567 4.567 4.982 -0.415 RESID 165 (K): C 174.700 174.700 174.286 0.414 RESID 165 (K): CA 54.140 54.140 53.047 1.093 RESID 165 (K): CB 33.070 33.070 34.512 -1.442 RESID 165 (K): H 8.478 8.478 8.141 0.337 RESID 166 (P): HA 4.308 4.308 4.431 -0.123 RESID 166 (P): C 176.680 176.680 178.134 -1.454 RESID 166 (P): CA 63.570 63.570 62.794 0.776 RESID 166 (P): CB 32.940 32.940 32.278 0.662 RESID 167 (G): N 108.330 108.330 109.903 -1.573 RESID 167 (G): C 173.420 173.420 173.670 -0.250 RESID 167 (G): CA 46.210 46.210 45.827 0.383 RESID 167 (G): H 7.569 7.569 8.886 -1.317 RESID 168 (V): N 109.980 109.980 117.893 -7.913 RESID 168 (V): HA 4.788 4.788 4.394 0.394 RESID 168 (V): C 176.480 176.480 174.699 1.781 RESID 168 (V): CA 59.050 59.050 60.564 -1.514 RESID 168 (V): CB 37.200 37.200 34.061 3.139 RESID 168 (V): H 6.866 6.866 7.156 -0.290 RESID 169 (V): N 125.260 125.260 124.893 0.367 RESID 169 (V): HA 4.753 4.753 4.668 0.085 RESID 169 (V): C 176.760 176.760 175.701 1.059 RESID 169 (V): CA 62.650 62.650 61.030 1.620 RESID 169 (V): CB 32.150 32.150 32.639 -0.489 RESID 169 (V): H 8.860 8.860 8.258 0.602 RESID 170 (S): N 124.570 124.570 126.072 -1.502 RESID 170 (S): HA 4.986 4.986 4.938 0.048 RESID 170 (S): C 172.580 172.580 173.719 -1.139 RESID 170 (S): CA 59.120 59.120 57.016 2.104 RESID 170 (S): CB 66.220 66.220 65.496 0.724 RESID 170 (S): H 8.861 8.861 8.965 -0.104 RESID 171 (T): N 114.410 114.410 113.204 1.206 RESID 171 (T): HA 4.854 4.854 4.888 -0.034 RESID 171 (T): C 174.240 174.240 174.298 -0.058 RESID 171 (T): CA 60.820 60.820 61.070 -0.250 RESID 171 (T): CB 71.260 71.260 70.485 0.775 RESID 171 (T): H 8.426 8.426 8.468 -0.042 RESID 172 (M): N 123.120 123.120 124.418 -1.298 RESID 172 (M): HA 4.641 4.641 4.579 0.062 RESID 172 (M): C 174.230 174.230 174.282 -0.052 RESID 172 (M): CA 55.380 55.380 54.876 0.504 RESID 172 (M): CB 35.690 35.690 35.684 0.006 RESID 172 (M): H 8.340 8.340 9.022 -0.682 RESID 173 (S): N 116.190 116.190 118.990 -2.800 RESID 173 (S): HA 5.369 5.369 5.565 -0.196 RESID 173 (S): C 174.750 174.750 172.476 2.274 RESID 173 (S): CA 56.890 56.890 56.876 0.014 RESID 173 (S): CB 65.960 65.960 66.025 -0.065 RESID 173 (S): H 8.587 8.587 8.740 -0.153 RESID 174 (A): N 127.330 127.330 128.709 -1.379 RESID 174 (A): HA 5.387 5.387 5.066 0.321 RESID 174 (A): C 174.260 174.260 174.892 -0.632 RESID 174 (A): CA 52.700 52.700 51.984 0.716 RESID 174 (A): CB 23.370 23.370 22.521 0.849 RESID 174 (A): H 9.026 9.026 9.328 -0.302 RESID 175 (Q): N 117.210 117.210 123.778 -6.568 RESID 175 (Q): HA 5.610 5.610 5.698 -0.088 RESID 175 (Q): C 173.590 173.590 174.565 -0.975 RESID 175 (Q): CA 54.400 54.400 53.969 0.431 RESID 175 (Q): CB 33.200 33.200 32.626 0.574 RESID 175 (Q): H 8.379 8.379 9.151 -0.772 RESID 176 (A): N 122.060 122.060 125.538 -3.478 RESID 176 (A): HA 4.656 4.656 4.944 -0.288 RESID 176 (A): C 174.200 174.200 174.606 -0.406 RESID 176 (A): CA 51.710 51.710 51.031 0.679 RESID 176 (A): CB 24.360 24.360 22.907 1.453 RESID 176 (A): H 8.749 8.749 9.324 -0.575 RESID 177 (R): N 119.960 119.960 121.116 -1.156 RESID 177 (R): HA 5.534 5.534 4.491 1.043 RESID 177 (R): C 176.370 176.370 174.593 1.777 RESID 177 (R): CA 54.660 54.660 55.408 -0.748 RESID 177 (R): CB 32.610 32.610 30.687 1.923 RESID 177 (R): H 7.795 7.795 8.239 -0.444 RESID 178 (Y): N 121.900 121.900 123.531 -1.631 RESID 178 (Y): HA 4.692 4.692 4.729 -0.037 RESID 178 (Y): C 173.740 173.740 175.732 -1.992 RESID 178 (Y): CA 58.260 58.260 56.293 1.967 RESID 178 (Y): CB 37.850 37.850 42.359 -4.509 RESID 178 (Y): H 8.574 8.574 8.717 -0.143 RESID 179 (T): N 116.560 116.560 115.924 0.636 RESID 179 (T): HA 3.723 3.723 4.282 -0.559 RESID 179 (T): C 173.170 173.170 174.513 -1.343 RESID 179 (T): CA 63.770 63.770 62.132 1.638 RESID 179 (T): CB 70.610 70.610 68.955 1.655 RESID 179 (T): H 8.254 8.254 8.627 -0.373 RESID 180 (D): N 125.790 125.790 129.149 -3.359 RESID 180 (D): HA 4.296 4.296 4.695 -0.399 RESID 180 (D): C 175.690 175.690 176.039 -0.349 RESID 180 (D): CA 51.910 51.910 53.141 -1.231 RESID 180 (D): CB 41.980 41.980 41.304 0.676 RESID 180 (D): H 8.175 8.175 8.660 -0.485 RESID 181 (P): HA 4.337 4.337 4.348 -0.011 RESID 181 (P): C 177.880 177.880 177.084 0.796 RESID 181 (P): CA 64.490 64.490 64.269 0.221 RESID 181 (P): CB 32.220 32.220 32.197 0.024 RESID 182 (N): N 117.380 117.380 114.964 2.416 RESID 182 (N): HA 4.651 4.651 4.570 0.081 RESID 182 (N): C 175.950 175.950 174.323 1.627 RESID 182 (N): CA 54.590 54.590 53.452 1.138 RESID 182 (N): CB 39.030 39.030 38.077 0.953 RESID 182 (N): H 8.539 8.539 7.977 0.562 RESID 183 (T): N 112.320 112.320 110.862 1.458 RESID 183 (T): HA 4.313 4.313 4.008 0.305 RESID 183 (T): C 174.800 174.800 173.485 1.315 RESID 183 (T): CA 62.520 62.520 63.062 -0.542 RESID 183 (T): CB 70.020 70.020 67.731 2.289 RESID 183 (T): H 7.733 7.733 7.637 0.096 RESID 184 (R): N 123.680 123.680 125.839 -2.159 RESID 184 (R): HA 4.378 4.378 4.490 -0.112 RESID 184 (R): H 7.902 7.902 8.360 -0.458 N HA C CA CB H RESID 17 (E): -3.336 -0.182 0.242 1.464 0.267 0.110 RESID 18 (N): -3.463 -0.235 0.261 0.850 -0.951 -0.210 RESID 19 (L): -5.369 -0.230 0.499 1.196 1.968 -0.421 RESID 20 (Y): -5.306 0.021 -1.323 -1.192 -0.030 -0.040 RESID 21 (F): -2.910 0.300 1.222 -0.372 0.967 -0.342 RESID 22 (Q): -5.132 0.281 2.027 0.468 -0.777 -0.274 RESID 23 (G): -3.485 ----- 0.155 -0.292 ----- -0.575 RESID 26 (L): ----- -0.324 0.794 2.365 0.948 ----- RESID 27 (R): 6.029 0.220 -0.425 0.024 0.391 -0.124 RESID 28 (V): 4.888 0.126 1.363 0.777 0.281 0.310 RESID 29 (R): 1.974 -0.360 -0.196 0.290 0.555 -0.099 RESID 30 (A): -1.869 0.280 -0.313 0.383 0.419 -0.397 RESID 31 (S): 1.719 -0.113 0.273 -0.894 0.147 -0.203 RESID 32 (I): 0.383 0.383 0.951 0.241 -0.747 -0.487 RESID 33 (T): 2.365 -0.563 -0.411 0.260 0.250 0.609 RESID 34 (I): 0.184 -0.291 1.340 1.600 -0.041 -0.385 RESID 35 (S): 1.189 -0.014 -0.732 0.780 0.152 0.249 RESID 36 (P): ----- ----- -1.801 0.387 0.107 ----- RESID 37 (D): -4.343 0.152 -2.616 -1.148 -0.603 0.066 RESID 38 (D): -0.334 -0.279 -1.493 0.434 -3.347 0.355 RESID 39 (L): -4.115 -0.234 3.225 -0.851 0.306 -0.204 RESID 40 (V): -3.052 0.104 0.117 1.116 0.031 0.919 RESID 41 (S): 3.932 0.249 -1.058 -0.272 0.586 -0.252 RESID 42 (G): 2.261 ----- 0.164 1.525 ----- -0.454 RESID 43 (E): -0.363 0.058 0.267 -0.250 0.890 -0.228 RESID 44 (I): -1.115 0.659 -0.101 -0.447 3.102 0.171 RESID 45 (I): -2.074 0.008 -0.172 1.075 2.546 0.385 RESID 46 (A): -2.403 0.188 -1.616 0.536 0.023 -0.459 RESID 47 (A): -1.302 0.229 -1.344 1.077 1.643 0.074 RESID 48 (A): -3.585 0.579 -1.858 0.718 1.387 0.219 RESID 53 (S): ----- ----- -0.016 0.943 0.436 ----- RESID 54 (K): 0.677 0.083 -0.035 -0.842 0.128 0.095 RESID 55 (D): -0.473 -0.236 -0.159 0.347 0.872 -0.268 RESID 56 (T): 1.425 0.049 1.946 -0.349 -0.454 0.368 RESID 57 (G): 0.594 ----- -0.694 1.123 ----- 0.752 RESID 58 (P): ----- -0.090 -1.281 0.295 0.351 ----- RESID 59 (A): -0.617 -0.075 0.718 0.152 1.241 0.199 RESID 60 (L): -0.145 0.308 -1.084 -0.800 -0.403 0.226 RESID 61 (D): -3.544 -0.220 0.428 0.500 0.175 -0.917 RESID 62 (G): -2.778 ----- 0.013 0.729 ----- 0.259 RESID 63 (D): -1.466 -0.182 0.313 1.287 0.554 0.515 RESID 64 (V): -7.172 -0.276 1.191 -0.586 1.370 -0.750 RESID 65 (P): ----- 0.019 ----- ----- ----- ----- RESID 66 (F): 1.266 0.095 ----- ----- ----- -2.004 RESID 67 (S): -1.412 0.092 -0.912 0.627 ----- -0.194 RESID 68 (Q): 1.885 0.205 0.868 0.233 -0.297 0.660 RESID 69 (K): 0.775 0.048 0.263 1.135 -0.274 0.315 RESID 70 (V): -1.463 0.248 -0.271 0.986 1.683 0.022 RESID 71 (A): -3.394 0.119 1.077 0.907 0.158 -0.206 RESID 72 (V): 1.187 0.243 -0.093 -0.261 1.086 0.405 RESID 73 (S): -1.647 0.027 0.576 0.522 0.567 0.325 RESID 74 (N): 0.225 0.022 -0.228 1.231 -0.116 0.228 RESID 75 (Y): 2.586 -0.184 0.341 -0.667 0.326 -0.776 RESID 76 (D): -0.608 -0.044 0.468 -0.015 -1.291 -0.191 RESID 77 (S): -0.302 -0.172 1.032 1.435 -0.179 -0.560 RESID 78 (D): 2.547 -0.094 -1.773 0.191 -0.104 0.052 RESID 79 (G): 1.630 ----- 0.371 0.198 ----- 0.297 RESID 80 (Y): -1.932 -0.344 0.522 0.150 0.367 0.264 RESID 81 (V): -1.521 -0.149 0.194 0.282 1.053 0.074 RESID 82 (G): -1.488 ----- 1.880 0.882 ----- -0.645 RESID 83 (S): 6.804 -0.067 -3.158 1.517 0.784 0.509 RESID 84 (Q): 2.183 -0.015 -1.085 -0.162 0.273 -0.039 RESID 85 (A): -2.252 0.609 0.278 -0.425 2.778 0.320 RESID 86 (V): -6.167 0.128 0.417 -0.093 1.995 -0.385 RESID 87 (F): -3.161 0.394 0.460 -0.376 0.223 -0.545 RESID 88 (S): -2.056 0.245 -1.348 -0.053 -0.508 -0.349 RESID 89 (D): 1.734 -0.305 0.185 0.165 -0.796 -0.239 RESID 90 (L): 4.392 -0.774 0.701 1.982 -1.924 1.165 RESID 91 (T): -3.036 -0.366 0.544 1.185 -0.292 0.230 RESID 92 (F): -5.017 0.265 2.199 -4.114 -3.174 0.736 RESID 93 (A): -0.580 0.211 1.341 -0.177 0.844 -0.668 RESID 94 (E): 1.221 0.054 -0.623 0.713 0.737 -0.240 RESID 95 (L): -4.534 -0.173 2.011 0.620 ----- -0.214 RESID 96 (P): ----- ----- 1.230 0.451 0.528 ----- RESID 97 (Q): -3.732 0.066 -1.102 -0.944 0.465 -0.073 RESID 98 (L): 3.552 -0.844 0.654 0.810 1.211 0.036 RESID 99 (A): -3.238 -0.220 -2.120 0.156 0.315 -0.389 RESID 100 (N): -5.575 -0.019 -1.462 -2.204 0.562 -0.327 RESID 101 (M): -2.576 -0.449 -2.434 0.960 3.111 -0.119 RESID 102 (N): -3.056 0.362 -2.861 -2.343 4.748 -0.748 RESID 103 (S): ----- ----- -0.304 -0.499 0.331 ----- RESID 104 (D): 0.020 0.224 -0.639 0.504 0.432 0.884 RESID 105 (A): 1.391 -0.064 -1.451 -0.977 -0.752 0.123 RESID 106 (A): -0.568 -0.490 0.340 2.377 -1.343 -0.196 RESID 107 (G): -1.066 ----- 0.853 0.539 ----- 0.024 RESID 108 (V): 5.919 -0.333 0.109 2.348 -0.832 0.559 RESID 109 (N): 4.421 0.022 -0.906 0.960 1.233 -0.013 RESID 110 (L): -0.184 -0.208 -2.075 0.985 -0.650 -0.608 RESID 111 (S): -0.828 -0.089 0.221 -0.797 0.927 -0.585 RESID 112 (L): -1.398 -0.101 -0.641 -0.679 1.610 0.021 RESID 113 (R): -5.736 -0.156 -0.882 0.276 -0.335 -0.631 RESID 114 (R): 0.430 0.840 0.512 -1.131 1.439 0.281 RESID 115 (N): 0.753 0.088 -0.158 0.684 1.742 0.429 RESID 116 (G): 1.349 ----- ----- ----- ----- 0.923 RESID 117 (N): 2.831 -1.005 -2.776 0.693 -2.035 0.741 RESID 118 (I): 2.859 -0.164 0.772 0.313 -0.478 -0.437 RESID 119 (V): 3.303 0.178 -0.738 0.581 0.330 -0.256 RESID 120 (I): 3.355 -0.429 1.062 1.822 1.778 -0.394 RESID 121 (L): 3.085 -0.093 1.132 0.590 -0.075 0.363 RESID 122 (E): 3.407 -0.470 0.254 1.631 -0.097 -0.518 RESID 123 (G): 2.584 ----- 0.214 0.059 ----- -0.043 RESID 124 (R): 3.868 -0.207 -0.484 0.868 -1.538 0.160 RESID 125 (A): 0.868 0.153 -0.366 0.240 0.403 -0.332 RESID 126 (D): -4.152 -0.160 0.482 0.148 -0.807 0.436 RESID 127 (L): 0.162 -0.055 1.131 1.824 -0.277 -0.307 RESID 128 (T): 3.062 -0.739 -0.332 1.413 1.016 0.187 RESID 129 (S): -2.660 0.132 -1.638 -1.050 0.476 0.494 RESID 130 (V): 2.940 0.528 -2.049 -2.528 1.342 -0.922 RESID 133 (P): ----- ----- 0.534 -0.087 -0.068 ----- RESID 134 (D): 0.613 0.271 0.167 -0.536 1.492 0.080 RESID 135 (A): 0.600 -0.634 0.149 2.936 -0.129 0.086 RESID 136 (D): 1.038 -0.526 -1.320 -0.084 -2.572 -0.264 RESID 137 (V): 2.213 0.312 -0.100 0.343 1.132 -0.167 RESID 138 (E): -1.378 -0.237 -1.304 0.676 3.128 -0.678 RESID 139 (L): -1.007 0.349 -0.386 -0.067 0.488 -0.334 RESID 140 (T): 1.289 0.167 0.123 1.102 0.260 -0.227 RESID 141 (V): -1.284 -0.528 -1.343 0.395 0.103 0.360 RESID 142 (A): 0.104 0.340 0.264 0.591 0.477 -0.337 RESID 143 (F): 2.088 -0.951 1.270 2.383 -0.314 0.474 RESID 144 (P): ----- 0.146 -1.485 0.770 0.851 ----- RESID 145 (A): -3.605 -0.560 -1.465 -0.680 2.669 -1.071 RESID 146 (A): -4.466 -1.350 2.393 1.163 -2.975 -0.069 RESID 147 (V): -4.185 -0.126 1.775 -0.004 -0.816 -0.808 RESID 148 (T): 0.627 -0.233 0.342 0.049 -1.138 0.334 RESID 149 (S): -1.612 -0.182 0.239 -0.717 -1.289 -0.791 RESID 150 (T): -0.152 0.491 -1.931 0.045 -2.273 0.009 RESID 151 (N): -1.366 0.140 2.766 0.427 -0.453 -0.768 RESID 152 (G): 2.244 ----- -0.829 -2.664 ----- 1.040 RESID 153 (D): -4.776 -0.209 0.780 -0.179 0.649 0.153 RESID 154 (R): 1.529 0.427 0.579 -0.286 -0.178 0.237 RESID 155 (I): 0.275 0.082 -0.122 -0.077 -0.725 -0.144 RESID 156 (E): 1.806 0.002 -0.020 1.345 1.012 0.503 RESID 157 (P): ----- -0.219 1.612 2.239 -0.492 ----- RESID 158 (E): -1.794 0.027 0.610 1.419 -0.042 -0.124 RESID 159 (V): -2.095 0.711 0.519 0.292 -0.067 0.258 RESID 160 (V): -2.197 0.318 -0.596 -0.707 -0.609 0.246 RESID 161 (Q): 2.663 0.349 0.357 -0.119 3.284 0.196 RESID 162 (W): 0.241 -0.089 -0.324 2.965 0.822 0.181 RESID 163 (K): 0.078 -0.216 1.013 0.035 -0.442 -0.030 RESID 164 (L): 0.090 -0.292 0.618 1.595 -1.765 -0.652 RESID 165 (K): 2.165 -0.415 0.414 1.093 -1.442 0.337 RESID 166 (P): ----- -0.123 -1.454 0.776 0.662 ----- RESID 167 (G): -1.573 ----- -0.250 0.383 ----- -1.317 RESID 168 (V): -7.913 0.394 1.781 -1.514 3.139 -0.290 RESID 169 (V): 0.367 0.085 1.059 1.620 -0.489 0.602 RESID 170 (S): -1.502 0.048 -1.139 2.104 0.724 -0.104 RESID 171 (T): 1.206 -0.034 -0.058 -0.250 0.775 -0.042 RESID 172 (M): -1.298 0.062 -0.052 0.504 0.006 -0.682 RESID 173 (S): -2.800 -0.196 2.274 0.014 -0.065 -0.153 RESID 174 (A): -1.379 0.321 -0.632 0.716 0.849 -0.302 RESID 175 (Q): -6.568 -0.088 -0.975 0.431 0.574 -0.772 RESID 176 (A): -3.478 -0.288 -0.406 0.679 1.453 -0.575 RESID 177 (R): -1.156 1.043 1.777 -0.748 1.923 -0.444 RESID 178 (Y): -1.631 -0.037 -1.992 1.967 -4.509 -0.143 RESID 179 (T): 0.636 -0.559 -1.343 1.638 1.655 -0.373 RESID 180 (D): -3.359 -0.399 -0.349 -1.231 0.676 -0.485 RESID 181 (P): ----- -0.011 0.796 0.221 0.024 ----- RESID 182 (N): 2.416 0.081 1.627 1.138 0.953 0.562 RESID 183 (T): 1.458 0.305 1.315 -0.542 2.289 0.096 RESID 184 (R): -2.159 -0.112 ----- ----- ----- -0.458 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 149 Average Difference: 0.541 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 167 Average Difference: 0.021 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 157 Average Difference: 0.022 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 157 Average Difference: -0.353 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 145 Average Difference: -0.298 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 149 Average Difference: 0.074 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 120.956 -0.506 RESID 16 (R): HA 4.257 4.257 4.268 -0.011 RESID 16 (R): C 176.490 176.490 177.625 -1.135 RESID 16 (R): CA 56.460 56.460 57.856 -1.396 RESID 16 (R): CB 30.980 30.980 30.525 0.455 RESID 16 (R): H 8.246 8.246 8.580 -0.334 RESID 17 (E): N 121.190 121.190 117.724 3.466 RESID 17 (E): HA 4.178 4.178 3.983 0.195 RESID 17 (E): C 176.230 176.230 176.523 -0.293 RESID 17 (E): CA 57.270 57.270 58.864 -1.594 RESID 17 (E): CB 30.180 30.180 28.918 1.262 RESID 17 (E): H 8.598 8.598 8.734 -0.136 RESID 18 (N): N 119.050 119.050 117.560 1.490 RESID 18 (N): HA 4.613 4.613 4.675 -0.062 RESID 18 (N): C 174.970 174.970 173.147 1.823 RESID 18 (N): CA 53.410 53.410 52.161 1.249 RESID 18 (N): CB 39.000 39.000 39.834 -0.834 RESID 18 (N): H 8.347 8.347 8.047 0.300 RESID 19 (L): N 122.080 122.080 125.067 -2.987 RESID 19 (L): HA 4.180 4.180 4.481 -0.301 RESID 19 (L): C 176.930 176.930 175.832 1.098 RESID 19 (L): CA 55.570 55.570 54.720 0.850 RESID 19 (L): CB 42.620 42.620 41.760 0.860 RESID 19 (L): H 8.022 8.022 8.421 -0.399 RESID 20 (Y): N 119.750 119.750 127.591 -7.841 RESID 20 (Y): HA 4.490 4.490 4.400 0.090 RESID 20 (Y): C 175.560 175.560 175.367 0.193 RESID 20 (Y): CA 57.950 57.950 56.308 1.642 RESID 20 (Y): CB 38.850 38.850 36.188 2.662 RESID 20 (Y): H 8.005 8.005 8.727 -0.722 RESID 21 (F): N 121.300 121.300 120.234 1.066 RESID 21 (F): HA 4.537 4.537 5.080 -0.543 RESID 21 (F): C 175.350 175.350 175.505 -0.155 RESID 21 (F): CA 58.210 58.210 55.710 2.500 RESID 21 (F): CB 39.940 39.940 38.210 1.730 RESID 21 (F): H 8.118 8.118 8.280 -0.162 RESID 22 (Q): N 122.100 122.100 123.501 -1.401 RESID 22 (Q): HA 4.257 4.257 4.519 -0.262 RESID 22 (Q): C 175.760 175.760 176.344 -0.584 RESID 22 (Q): CA 56.020 56.020 53.806 2.214 RESID 22 (Q): CB 29.750 29.750 30.606 -0.856 RESID 22 (Q): H 8.202 8.202 7.931 0.271 RESID 23 (G): N 108.260 108.260 109.436 -1.176 RESID 23 (G): C 173.340 173.340 173.320 0.020 RESID 23 (G): CA 45.340 45.340 45.499 -0.159 RESID 23 (G): H 7.529 7.529 8.595 -1.066 RESID 26 (L): HA 4.882 4.882 5.242 -0.360 RESID 26 (L): C 175.590 175.590 175.152 0.438 RESID 26 (L): CA 55.430 55.430 53.599 1.831 RESID 26 (L): CB 46.040 46.040 44.280 1.760 RESID 27 (R): N 127.470 127.470 123.938 3.532 RESID 27 (R): HA 5.102 5.102 5.184 -0.083 RESID 27 (R): C 173.540 173.540 175.266 -1.726 RESID 27 (R): CA 55.200 55.200 54.584 0.616 RESID 27 (R): CB 34.210 34.210 32.344 1.866 RESID 27 (R): H 9.050 9.050 9.190 -0.140 RESID 28 (V): N 126.200 126.200 119.616 6.584 RESID 28 (V): HA 5.181 5.181 5.221 -0.040 RESID 28 (V): C 175.070 175.070 174.438 0.632 RESID 28 (V): CA 60.420 60.420 59.679 0.741 RESID 28 (V): CB 34.950 34.950 33.452 1.498 RESID 28 (V): H 9.256 9.256 9.233 0.023 RESID 29 (R): N 125.660 125.660 127.592 -1.932 RESID 29 (R): HA 5.261 5.261 5.673 -0.412 RESID 29 (R): C 174.450 174.450 174.796 -0.346 RESID 29 (R): CA 54.090 54.090 53.837 0.252 RESID 29 (R): CB 34.140 34.140 33.538 0.602 RESID 29 (R): H 8.896 8.896 9.153 -0.257 RESID 30 (A): N 126.340 126.340 129.761 -3.421 RESID 30 (A): HA 5.469 5.469 5.225 0.244 RESID 30 (A): C 175.320 175.320 175.771 -0.451 RESID 30 (A): CA 50.510 50.510 50.089 0.421 RESID 30 (A): CB 22.710 22.710 20.668 2.042 RESID 30 (A): H 8.904 8.904 9.055 -0.151 RESID 31 (S): N 119.770 119.770 120.181 -0.411 RESID 31 (S): HA 5.623 5.623 5.834 -0.211 RESID 31 (S): C 173.740 173.740 173.952 -0.212 RESID 31 (S): CA 56.240 56.240 56.425 -0.185 RESID 31 (S): CB 64.840 64.840 64.378 0.462 RESID 31 (S): H 8.985 8.985 9.123 -0.138 RESID 32 (I): N 121.310 121.310 119.253 2.057 RESID 32 (I): HA 5.247 5.247 4.863 0.384 RESID 32 (I): C 174.970 174.970 174.172 0.798 RESID 32 (I): CA 59.510 59.510 59.224 0.286 RESID 32 (I): CB 41.850 41.850 42.447 -0.597 RESID 32 (I): H 8.936 8.936 9.274 -0.338 RESID 33 (T): N 122.930 122.930 120.380 2.550 RESID 33 (T): HA 4.881 4.881 5.317 -0.436 RESID 33 (T): C 172.590 172.590 173.128 -0.538 RESID 33 (T): CA 61.930 61.930 61.688 0.242 RESID 33 (T): CB 71.130 71.130 70.688 0.442 RESID 33 (T): H 9.679 9.679 9.115 0.564 RESID 34 (I): N 128.720 128.720 129.275 -0.555 RESID 34 (I): HA 4.615 4.615 4.841 -0.226 RESID 34 (I): C 175.170 175.170 174.101 1.069 RESID 34 (I): CA 60.680 60.680 58.906 1.774 RESID 34 (I): CB 40.430 40.430 39.780 0.650 RESID 34 (I): H 8.644 8.644 9.231 -0.587 RESID 35 (S): N 125.340 125.340 125.711 -0.371 RESID 35 (S): HA 4.897 4.897 4.633 0.264 RESID 35 (S): C 173.700 173.700 173.361 0.339 RESID 35 (S): CA 56.370 56.370 57.525 -1.155 RESID 35 (S): CB 64.510 64.510 62.679 1.831 RESID 35 (S): H 9.413 9.413 8.919 0.494 RESID 36 (P): C 175.420 175.420 176.939 -1.519 RESID 36 (P): CA 64.680 64.680 64.505 0.174 RESID 36 (P): CB 31.770 31.770 31.707 0.063 RESID 37 (D): N 114.040 114.040 116.586 -2.546 RESID 37 (D): HA 4.642 4.642 4.522 0.120 RESID 37 (D): C 173.770 173.770 176.237 -2.467 RESID 37 (D): CA 53.490 53.490 54.924 -1.434 RESID 37 (D): CB 40.490 40.490 40.362 0.128 RESID 37 (D): H 7.679 7.679 8.385 -0.706 RESID 38 (D): N 116.030 116.030 117.467 -1.437 RESID 38 (D): HA 3.969 3.969 4.285 -0.316 RESID 38 (D): C 172.640 172.640 173.995 -1.355 RESID 38 (D): CA 55.550 55.550 55.234 0.315 RESID 38 (D): CB 36.360 36.360 39.647 -3.287 RESID 38 (D): H 8.368 8.368 8.113 0.255 RESID 39 (L): N 113.820 113.820 118.896 -5.076 RESID 39 (L): HA 5.232 5.232 5.499 -0.267 RESID 39 (L): C 177.910 177.910 174.626 3.284 RESID 39 (L): CA 52.750 52.750 53.493 -0.743 RESID 39 (L): CB 45.250 45.250 44.553 0.697 RESID 39 (L): H 7.086 7.086 7.290 -0.204 RESID 40 (V): N 122.460 122.460 128.238 -5.778 RESID 40 (V): HA 5.035 5.035 4.836 0.199 RESID 40 (V): C 175.160 175.160 175.241 -0.081 RESID 40 (V): CA 62.090 62.090 61.561 0.529 RESID 40 (V): CB 34.410 34.410 33.691 0.719 RESID 40 (V): H 10.020 10.020 9.218 0.802 RESID 41 (S): N 121.400 121.400 119.360 2.040 RESID 41 (S): HA 5.077 5.077 4.824 0.253 RESID 41 (S): C 171.710 171.710 173.051 -1.341 RESID 41 (S): CA 56.500 56.500 56.440 0.060 RESID 41 (S): CB 66.850 66.850 66.351 0.499 RESID 41 (S): H 8.858 8.858 9.022 -0.164 RESID 42 (G): N 108.790 108.790 106.520 2.270 RESID 42 (G): C 170.990 170.990 170.990 0.000 RESID 42 (G): CA 47.100 47.100 45.514 1.586 RESID 42 (G): H 7.738 7.738 7.944 -0.206 RESID 43 (E): N 117.740 117.740 117.476 0.264 RESID 43 (E): HA 5.418 5.418 5.498 -0.080 RESID 43 (E): C 175.080 175.080 174.287 0.793 RESID 43 (E): CA 54.470 54.470 54.305 0.165 RESID 43 (E): CB 34.550 34.550 33.637 0.913 RESID 43 (E): H 8.506 8.506 8.907 -0.401 RESID 44 (I): N 122.500 122.500 123.118 -0.618 RESID 44 (I): HA 5.020 5.020 4.775 0.245 RESID 44 (I): C 174.100 174.100 174.924 -0.824 RESID 44 (I): CA 59.930 59.930 60.275 -0.345 RESID 44 (I): CB 43.270 43.270 39.749 3.521 RESID 44 (I): H 9.355 9.355 9.168 0.187 RESID 45 (I): N 126.970 126.970 129.261 -2.291 RESID 45 (I): HA 4.211 4.211 4.265 -0.054 RESID 45 (I): C 173.920 173.920 174.027 -0.107 RESID 45 (I): CA 60.690 60.690 59.774 0.916 RESID 45 (I): CB 41.580 41.580 39.006 2.574 RESID 45 (I): H 9.053 9.053 9.236 -0.183 RESID 46 (A): N 128.540 128.540 131.027 -2.487 RESID 46 (A): HA 4.950 4.950 5.022 -0.072 RESID 46 (A): C 173.270 173.270 175.132 -1.862 RESID 46 (A): CA 50.840 50.840 50.020 0.820 RESID 46 (A): CB 21.020 21.020 20.634 0.386 RESID 46 (A): H 8.611 8.611 9.154 -0.543 RESID 47 (A): N 124.920 124.920 126.644 -1.724 RESID 47 (A): HA 5.210 5.210 4.915 0.295 RESID 47 (A): C 173.720 173.720 175.047 -1.327 RESID 47 (A): CA 51.160 51.160 50.432 0.728 RESID 47 (A): CB 24.340 24.340 21.851 2.489 RESID 47 (A): H 9.068 9.068 9.104 -0.036 RESID 48 (A): N 120.770 120.770 127.419 -6.649 RESID 48 (A): HA 5.609 5.609 5.256 0.353 RESID 48 (A): C 173.850 173.850 175.994 -2.144 RESID 48 (A): CA 51.160 51.160 49.674 1.486 RESID 48 (A): CB 23.920 23.920 22.322 1.598 RESID 48 (A): H 9.460 9.460 9.224 0.236 RESID 53 (S): C 174.960 174.960 175.369 -0.409 RESID 53 (S): CA 61.450 61.450 61.172 0.278 RESID 53 (S): CB 63.490 63.490 63.207 0.283 RESID 54 (K): N 120.010 120.010 118.134 1.876 RESID 54 (K): HA 4.434 4.434 4.432 0.002 RESID 54 (K): C 176.020 176.020 176.279 -0.259 RESID 54 (K): CA 55.670 55.670 56.118 -0.448 RESID 54 (K): CB 32.790 32.790 33.125 -0.335 RESID 54 (K): H 8.065 8.065 7.661 0.404 RESID 55 (D): N 121.500 121.500 121.592 -0.092 RESID 55 (D): HA 4.570 4.570 4.723 -0.153 RESID 55 (D): C 176.210 176.210 176.117 0.093 RESID 55 (D): CA 54.590 54.590 54.521 0.069 RESID 55 (D): CB 42.120 42.120 42.391 -0.271 RESID 55 (D): H 7.342 7.342 7.896 -0.554 RESID 56 (T): N 115.620 115.620 115.937 -0.317 RESID 56 (T): HA 4.351 4.351 4.531 -0.180 RESID 56 (T): C 175.850 175.850 173.519 2.331 RESID 56 (T): CA 61.770 61.770 61.264 0.506 RESID 56 (T): CB 69.370 69.370 69.638 -0.268 RESID 56 (T): H 8.279 8.279 8.272 0.007 RESID 57 (G): N 109.740 109.740 111.016 -1.276 RESID 57 (G): C 171.580 171.580 171.635 -0.055 RESID 57 (G): CA 45.570 45.570 45.368 0.202 RESID 57 (G): H 8.392 8.392 8.295 0.097 RESID 58 (P): HA 4.242 4.242 4.530 -0.288 RESID 58 (P): C 175.250 175.250 176.947 -1.697 RESID 58 (P): CA 63.580 63.580 62.942 0.638 RESID 58 (P): CB 32.650 32.650 32.666 -0.016 RESID 59 (A): N 125.720 125.720 127.688 -1.968 RESID 59 (A): HA 4.551 4.551 4.368 0.183 RESID 59 (A): C 177.290 177.290 176.851 0.439 RESID 59 (A): CA 50.910 50.910 51.827 -0.917 RESID 59 (A): CB 21.770 21.770 19.859 1.911 RESID 59 (A): H 8.519 8.519 8.334 0.185 RESID 60 (L): N 121.740 121.740 121.332 0.408 RESID 60 (L): HA 4.784 4.784 4.544 0.240 RESID 60 (L): C 175.420 175.420 176.414 -0.994 RESID 60 (L): CA 53.280 53.280 53.749 -0.469 RESID 60 (L): CB 42.590 42.590 44.660 -2.070 RESID 60 (L): H 8.363 8.363 7.885 0.478 RESID 61 (D): N 117.480 117.480 123.782 -6.302 RESID 61 (D): HA 4.559 4.559 4.680 -0.121 RESID 61 (D): C 177.190 177.190 176.541 0.649 RESID 61 (D): CA 53.890 53.890 53.758 0.132 RESID 61 (D): CB 41.170 41.170 40.781 0.389 RESID 61 (D): H 7.758 7.758 8.962 -1.204 RESID 62 (G): N 109.820 109.820 111.223 -1.403 RESID 62 (G): C 173.360 173.360 173.530 -0.170 RESID 62 (G): CA 45.130 45.130 44.413 0.718 RESID 62 (G): H 8.656 8.656 7.890 0.766 RESID 63 (D): N 121.160 121.160 121.889 -0.729 RESID 63 (D): HA 4.502 4.502 4.729 -0.227 RESID 63 (D): C 176.020 176.020 175.296 0.724 RESID 63 (D): CA 55.100 55.100 54.215 0.885 RESID 63 (D): CB 41.720 41.720 40.615 1.105 RESID 63 (D): H 8.099 8.099 7.699 0.400 RESID 64 (V): N 114.530 114.530 120.993 -6.463 RESID 64 (V): HA 4.441 4.441 4.450 -0.009 RESID 64 (V): C 175.410 175.410 173.872 1.538 RESID 64 (V): CA 57.510 57.510 57.788 -0.278 RESID 64 (V): CB 33.800 33.800 31.947 1.853 RESID 64 (V): H 7.721 7.721 7.469 0.252 RESID 65 (P): HA 4.475 4.475 4.333 0.142 RESID 66 (F): N 113.770 113.770 113.056 0.714 RESID 66 (F): HA 5.285 5.285 4.906 0.379 RESID 66 (F): H 5.717 5.717 7.577 -1.860 RESID 67 (S): N 116.550 116.550 116.963 -0.413 RESID 67 (S): HA 4.037 4.037 4.059 -0.022 RESID 67 (S): C 175.300 175.300 176.308 -1.008 RESID 67 (S): CA 63.030 63.030 61.215 1.815 RESID 67 (S): H 7.521 7.521 7.851 -0.330 RESID 68 (Q): N 120.360 120.360 119.183 1.177 RESID 68 (Q): HA 4.421 4.421 4.287 0.134 RESID 68 (Q): C 177.110 177.110 176.801 0.309 RESID 68 (Q): CA 58.130 58.130 57.806 0.324 RESID 68 (Q): CB 27.340 27.340 28.190 -0.850 RESID 68 (Q): H 9.197 9.197 8.519 0.678 RESID 69 (K): N 118.620 118.620 117.481 1.139 RESID 69 (K): HA 4.598 4.598 4.525 0.073 RESID 69 (K): C 175.180 175.180 174.938 0.242 RESID 69 (K): CA 57.480 57.480 55.851 1.629 RESID 69 (K): CB 34.170 34.170 34.030 0.140 RESID 69 (K): H 8.465 8.465 8.234 0.231 RESID 70 (V): N 117.230 117.230 119.232 -2.002 RESID 70 (V): HA 4.979 4.979 4.725 0.254 RESID 70 (V): C 173.500 173.500 174.038 -0.538 RESID 70 (V): CA 60.820 60.820 59.834 0.986 RESID 70 (V): CB 35.320 35.320 33.932 1.387 RESID 70 (V): H 7.585 7.585 7.716 -0.131 RESID 71 (A): N 129.280 129.280 133.210 -3.930 RESID 71 (A): HA 4.936 4.936 4.810 0.126 RESID 71 (A): C 177.020 177.020 175.965 1.055 RESID 71 (A): CA 51.320 51.320 50.572 0.748 RESID 71 (A): CB 21.190 21.190 19.895 1.295 RESID 71 (A): H 9.009 9.009 9.275 -0.266 RESID 72 (V): N 127.330 127.330 126.641 0.689 RESID 72 (V): HA 5.163 5.163 5.118 0.045 RESID 72 (V): C 175.860 175.860 176.093 -0.233 RESID 72 (V): CA 61.880 61.880 62.159 -0.279 RESID 72 (V): CB 33.630 33.630 32.918 0.712 RESID 72 (V): H 9.082 9.082 8.551 0.531 RESID 73 (S): N 122.040 122.040 122.552 -0.512 RESID 73 (S): HA 4.951 4.951 4.825 0.126 RESID 73 (S): C 173.460 173.460 172.325 1.135 RESID 73 (S): CA 57.220 57.220 57.023 0.197 RESID 73 (S): CB 66.700 66.700 66.648 0.052 RESID 73 (S): H 9.520 9.520 9.238 0.282 RESID 74 (N): N 119.030 119.030 119.102 -0.072 RESID 74 (N): HA 5.005 5.005 4.996 0.009 RESID 74 (N): C 174.040 174.040 174.353 -0.313 RESID 74 (N): CA 54.590 54.590 53.331 1.259 RESID 74 (N): CB 39.580 39.580 40.215 -0.634 RESID 74 (N): H 8.713 8.713 8.541 0.172 RESID 75 (Y): N 124.580 124.580 124.966 -0.386 RESID 75 (Y): HA 4.582 4.582 4.730 -0.148 RESID 75 (Y): C 173.570 173.570 173.371 0.199 RESID 75 (Y): CA 57.480 57.480 57.137 0.343 RESID 75 (Y): CB 42.490 42.490 42.202 0.288 RESID 75 (Y): H 8.409 8.409 9.302 -0.893 RESID 76 (D): N 128.860 128.860 130.272 -1.412 RESID 76 (D): HA 5.093 5.093 5.285 -0.192 RESID 76 (D): C 174.750 174.750 174.215 0.535 RESID 76 (D): CA 53.420 53.420 53.433 -0.013 RESID 76 (D): CB 41.880 41.880 42.669 -0.789 RESID 76 (D): H 8.057 8.057 8.275 -0.218 RESID 77 (S): N 117.800 117.800 121.522 -3.722 RESID 77 (S): HA 4.373 4.373 4.631 -0.258 RESID 77 (S): C 174.680 174.680 173.426 1.254 RESID 77 (S): CA 58.980 58.980 58.260 0.720 RESID 77 (S): CB 65.220 65.220 64.814 0.406 RESID 77 (S): H 7.594 7.594 8.696 -1.102 RESID 78 (D): N 123.410 123.410 124.867 -1.457 RESID 78 (D): HA 4.347 4.347 4.507 -0.160 RESID 78 (D): C 174.720 174.720 176.167 -1.447 RESID 78 (D): CA 55.970 55.970 55.526 0.444 RESID 78 (D): CB 40.190 40.190 40.382 -0.192 RESID 78 (D): H 9.089 9.089 8.874 0.215 RESID 79 (G): N 105.240 105.240 102.641 2.599 RESID 79 (G): C 173.930 173.930 174.275 -0.345 RESID 79 (G): CA 45.420 45.420 44.906 0.514 RESID 79 (G): H 8.631 8.631 8.538 0.093 RESID 80 (Y): N 118.850 118.850 120.159 -1.309 RESID 80 (Y): HA 4.408 4.408 4.971 -0.563 RESID 80 (Y): C 175.200 175.200 174.634 0.566 RESID 80 (Y): CA 58.260 58.260 57.933 0.327 RESID 80 (Y): CB 40.730 40.730 40.753 -0.023 RESID 80 (Y): H 8.228 8.228 7.969 0.259 RESID 81 (V): N 114.830 114.830 116.103 -1.273 RESID 81 (V): HA 5.346 5.346 5.541 -0.195 RESID 81 (V): C 175.580 175.580 175.451 0.129 RESID 81 (V): CA 59.310 59.310 59.427 -0.117 RESID 81 (V): CB 35.590 35.590 34.495 1.095 RESID 81 (V): H 9.058 9.058 9.133 -0.075 RESID 82 (G): N 110.680 110.680 113.453 -2.773 RESID 82 (G): C 174.230 174.230 172.363 1.867 RESID 82 (G): CA 46.930 46.930 45.895 1.034 RESID 82 (G): H 8.439 8.439 9.127 -0.688 RESID 83 (S): N 122.560 122.560 115.790 6.770 RESID 83 (S): HA 5.473 5.473 5.431 0.042 RESID 83 (S): C 169.920 169.920 172.795 -2.875 RESID 83 (S): CA 58.130 58.130 57.489 0.641 RESID 83 (S): CB 67.720 67.720 66.935 0.785 RESID 83 (S): H 9.289 9.289 8.613 0.676 RESID 84 (Q): N 121.660 121.660 120.585 1.075 RESID 84 (Q): HA 5.439 5.439 5.584 -0.145 RESID 84 (Q): C 173.290 173.290 174.179 -0.889 RESID 84 (Q): CA 53.350 53.350 53.110 0.240 RESID 84 (Q): CB 32.750 32.750 33.004 -0.254 RESID 84 (Q): H 9.227 9.227 9.339 -0.112 RESID 85 (A): N 125.650 125.650 125.933 -0.283 RESID 85 (A): HA 5.647 5.647 5.084 0.563 RESID 85 (A): C 175.950 175.950 175.185 0.765 RESID 85 (A): CA 50.070 50.070 50.574 -0.504 RESID 85 (A): CB 23.150 23.150 21.287 1.863 RESID 85 (A): H 9.565 9.565 9.208 0.357 RESID 86 (V): N 120.460 120.460 126.752 -6.292 RESID 86 (V): HA 4.892 4.892 4.757 0.135 RESID 86 (V): C 175.330 175.330 174.770 0.560 RESID 86 (V): CA 61.020 61.020 61.762 -0.742 RESID 86 (V): CB 34.580 34.580 32.490 2.090 RESID 86 (V): H 8.831 8.831 9.120 -0.289 RESID 87 (F): N 122.820 122.820 126.509 -3.689 RESID 87 (F): HA 6.118 6.118 5.879 0.239 RESID 87 (F): C 174.680 174.680 174.207 0.473 RESID 87 (F): CA 54.270 54.270 54.704 -0.434 RESID 87 (F): CB 42.700 42.700 43.038 -0.338 RESID 87 (F): H 8.367 8.367 9.174 -0.807 RESID 88 (S): N 114.380 114.380 116.026 -1.646 RESID 88 (S): HA 4.943 4.943 4.645 0.298 RESID 88 (S): C 172.100 172.100 173.535 -1.435 RESID 88 (S): CA 57.410 57.410 56.847 0.563 RESID 88 (S): CB 66.090 66.090 66.308 -0.218 RESID 88 (S): H 8.317 8.317 8.899 -0.582 RESID 89 (D): N 120.080 120.080 120.089 -0.009 RESID 89 (D): HA 4.026 4.026 4.344 -0.318 RESID 89 (D): C 175.650 175.650 175.351 0.299 RESID 89 (D): CA 56.040 56.040 55.334 0.706 RESID 89 (D): CB 38.980 38.980 40.431 -1.451 RESID 89 (D): H 8.373 8.373 8.582 -0.209 RESID 90 (L): N 120.920 120.920 116.152 4.768 RESID 90 (L): HA 4.327 4.327 5.049 -0.722 RESID 90 (L): C 177.990 177.990 176.685 1.305 RESID 90 (L): CA 55.910 55.910 53.457 2.453 RESID 90 (L): CB 42.610 42.610 45.038 -2.428 RESID 90 (L): H 9.440 9.440 8.083 1.357 RESID 91 (T): N 110.970 110.970 113.270 -2.300 RESID 91 (T): HA 4.652 4.652 5.060 -0.408 RESID 91 (T): C 176.640 176.640 175.827 0.813 RESID 91 (T): CA 60.620 60.620 59.276 1.344 RESID 91 (T): CB 70.760 70.760 71.248 -0.488 RESID 91 (T): H 8.745 8.745 8.463 0.282 RESID 92 (F): N 119.220 119.220 124.167 -4.947 RESID 92 (F): HA 4.320 4.320 4.105 0.215 RESID 92 (F): C 178.830 178.830 176.908 1.922 RESID 92 (F): CA 58.200 58.200 62.287 -4.087 RESID 92 (F): CB 36.020 36.020 39.350 -3.330 RESID 92 (F): H 9.378 9.378 8.712 0.666 RESID 93 (A): N 118.700 118.700 119.508 -0.808 RESID 93 (A): HA 4.234 4.234 4.200 0.034 RESID 93 (A): C 179.900 179.900 178.878 1.022 RESID 93 (A): CA 54.270 54.270 54.427 -0.157 RESID 93 (A): CB 19.170 19.170 18.426 0.744 RESID 93 (A): H 8.036 8.036 8.471 -0.435 RESID 94 (E): N 118.280 118.280 117.607 0.673 RESID 94 (E): HA 3.966 3.966 4.226 -0.260 RESID 94 (E): C 177.370 177.370 177.983 -0.613 RESID 94 (E): CA 58.000 58.000 57.273 0.727 RESID 94 (E): CB 30.250 30.250 29.398 0.852 RESID 94 (E): H 7.455 7.455 7.744 -0.289 RESID 95 (L): N 117.740 117.740 122.417 -4.677 RESID 95 (L): HA 3.840 3.840 4.036 -0.196 RESID 95 (L): C 177.290 177.290 175.690 1.600 RESID 95 (L): CA 59.900 59.900 59.457 0.443 RESID 95 (L): H 7.121 7.121 7.165 -0.044 RESID 96 (P): C 179.870 179.870 178.971 0.899 RESID 96 (P): CA 65.800 65.800 65.532 0.268 RESID 96 (P): CB 31.600 31.600 31.047 0.553 RESID 97 (Q): N 114.090 114.090 118.059 -3.969 RESID 97 (Q): HA 4.187 4.187 4.107 0.080 RESID 97 (Q): C 177.900 177.900 178.595 -0.695 RESID 97 (Q): CA 57.670 57.670 58.860 -1.190 RESID 97 (Q): CB 29.000 29.000 28.806 0.194 RESID 97 (Q): H 7.787 7.787 8.056 -0.269 RESID 98 (L): N 119.820 119.820 115.159 4.661 RESID 98 (L): HA 3.915 3.915 4.508 -0.593 RESID 98 (L): C 178.030 178.030 177.646 0.384 RESID 98 (L): CA 57.670 57.670 57.294 0.376 RESID 98 (L): CB 42.440 42.440 41.119 1.321 RESID 98 (L): H 8.086 8.086 8.352 -0.266 RESID 99 (A): N 118.210 118.210 122.345 -4.135 RESID 99 (A): HA 3.807 3.807 4.034 -0.227 RESID 99 (A): C 177.090 177.090 179.681 -2.591 RESID 99 (A): CA 54.730 54.730 54.675 0.055 RESID 99 (A): CB 18.400 18.400 18.009 0.391 RESID 99 (A): H 7.349 7.349 7.446 -0.097 RESID 100 (N): N 112.410 112.410 117.793 -5.383 RESID 100 (N): HA 4.374 4.374 4.332 0.042 RESID 100 (N): C 176.240 176.240 177.270 -1.030 RESID 100 (N): CA 54.270 54.270 56.683 -2.413 RESID 100 (N): CB 38.620 38.620 38.071 0.549 RESID 100 (N): H 7.443 7.443 7.891 -0.448 RESID 101 (M): N 115.650 115.650 119.875 -4.225 RESID 101 (M): HA 3.738 3.738 4.221 -0.483 RESID 101 (M): C 176.070 176.070 178.954 -2.884 RESID 101 (M): CA 59.510 59.510 58.985 0.525 RESID 101 (M): CB 35.170 35.170 32.548 2.622 RESID 101 (M): H 7.733 7.733 7.573 0.160 RESID 102 (N): N 114.600 114.600 117.539 -2.939 RESID 102 (N): HA 4.832 4.832 4.427 0.405 RESID 102 (N): C 174.870 174.870 177.749 -2.879 RESID 102 (N): CA 53.610 53.610 56.386 -2.776 RESID 102 (N): CB 42.930 42.930 38.411 4.519 RESID 102 (N): H 7.189 7.189 7.858 -0.669 RESID 103 (S): C 175.690 175.690 175.928 -0.238 RESID 103 (S): CA 61.540 61.540 61.877 -0.337 RESID 103 (S): CB 63.350 63.350 62.738 0.612 RESID 104 (D): N 121.490 121.490 121.938 -0.448 RESID 104 (D): HA 4.750 4.750 4.413 0.337 RESID 104 (D): C 176.290 176.290 176.814 -0.524 RESID 104 (D): CA 56.560 56.560 56.544 0.016 RESID 104 (D): CB 41.330 41.330 40.951 0.379 RESID 104 (D): H 8.761 8.761 7.874 0.887 RESID 105 (A): N 121.330 121.330 119.836 1.494 RESID 105 (A): HA 4.352 4.352 4.409 -0.057 RESID 105 (A): C 175.950 175.950 176.923 -0.973 RESID 105 (A): CA 51.970 51.970 52.570 -0.600 RESID 105 (A): CB 18.890 18.890 20.174 -1.284 RESID 105 (A): H 7.847 7.847 7.790 0.057 RESID 106 (A): N 120.580 120.580 121.070 -0.490 RESID 106 (A): HA 4.117 4.117 4.472 -0.355 RESID 106 (A): C 178.440 178.440 178.109 0.331 RESID 106 (A): CA 54.460 54.460 52.322 2.138 RESID 106 (A): CB 19.200 19.200 20.104 -0.904 RESID 106 (A): H 7.183 7.183 7.609 -0.426 RESID 107 (G): N 106.130 106.130 107.323 -1.193 RESID 107 (G): C 174.310 174.310 174.058 0.252 RESID 107 (G): CA 45.750 45.750 45.694 0.056 RESID 107 (G): H 8.554 8.554 8.108 0.446 RESID 108 (V): N 121.330 121.330 119.782 1.548 RESID 108 (V): HA 4.525 4.525 4.109 0.416 RESID 108 (V): C 174.360 174.360 175.602 -1.242 RESID 108 (V): CA 61.740 61.740 62.177 -0.437 RESID 108 (V): CB 32.950 32.950 31.418 1.532 RESID 108 (V): H 7.806 7.806 7.731 0.075 RESID 109 (N): N 124.120 124.120 126.165 -2.045 RESID 109 (N): HA 4.991 4.991 4.772 0.219 RESID 109 (N): C 172.880 172.880 173.743 -0.863 RESID 109 (N): CA 52.830 52.830 52.270 0.560 RESID 109 (N): CB 42.690 42.690 39.832 2.858 RESID 109 (N): H 8.617 8.617 8.791 -0.174 RESID 110 (L): N 124.250 124.250 126.442 -2.192 RESID 110 (L): HA 4.768 4.768 4.419 0.349 RESID 110 (L): C 173.470 173.470 176.238 -2.768 RESID 110 (L): CA 54.990 54.990 54.315 0.675 RESID 110 (L): CB 45.600 45.600 42.714 2.886 RESID 110 (L): H 7.885 7.885 8.564 -0.679 RESID 111 (S): N 116.380 116.380 121.434 -5.054 RESID 111 (S): HA 4.711 4.711 4.780 -0.069 RESID 111 (S): C 172.350 172.350 172.524 -0.174 RESID 111 (S): CA 56.890 56.890 57.193 -0.303 RESID 111 (S): CB 66.410 66.410 64.871 1.539 RESID 111 (S): H 8.681 8.681 8.915 -0.234 RESID 112 (L): N 125.080 125.080 126.665 -1.585 RESID 112 (L): HA 5.078 5.078 5.174 -0.096 RESID 112 (L): C 174.950 174.950 175.409 -0.459 RESID 112 (L): CA 53.480 53.480 54.456 -0.977 RESID 112 (L): CB 46.060 46.060 45.660 0.400 RESID 112 (L): H 8.482 8.482 8.613 -0.131 RESID 113 (R): N 119.310 119.310 124.767 -5.457 RESID 113 (R): HA 4.835 4.835 4.967 -0.132 RESID 113 (R): C 173.170 173.170 173.861 -0.691 RESID 113 (R): CA 54.530 54.530 54.702 -0.172 RESID 113 (R): CB 34.090 34.090 35.250 -1.160 RESID 113 (R): H 8.471 8.471 9.287 -0.816 RESID 114 (R): N 122.950 122.950 122.339 0.611 RESID 114 (R): HA 5.274 5.274 4.732 0.542 RESID 114 (R): C 175.810 175.810 174.436 1.374 RESID 114 (R): CA 54.660 54.660 55.299 -0.639 RESID 114 (R): CB 32.870 32.870 32.371 0.499 RESID 114 (R): H 8.976 8.976 8.743 0.233 RESID 115 (N): N 126.960 126.960 124.943 2.017 RESID 115 (N): HA 4.912 4.912 4.861 0.051 RESID 115 (N): C 175.230 175.230 175.084 0.146 RESID 115 (N): CA 51.910 51.910 51.879 0.031 RESID 115 (N): CB 39.970 39.970 39.920 0.050 RESID 115 (N): H 9.446 9.446 9.018 0.428 RESID 116 (G): N 116.850 116.850 114.681 2.169 RESID 116 (G): H 9.171 9.171 8.602 0.569 RESID 117 (N): N 125.360 125.360 123.038 2.322 RESID 117 (N): HA 4.425 4.425 4.682 -0.257 RESID 117 (N): C 172.050 172.050 174.911 -2.861 RESID 117 (N): CA 53.090 53.090 53.230 -0.140 RESID 117 (N): CB 38.690 38.690 39.882 -1.192 RESID 117 (N): H 8.802 8.802 8.334 0.468 RESID 118 (I): N 118.420 118.420 115.686 2.734 RESID 118 (I): HA 4.613 4.613 4.639 -0.026 RESID 118 (I): C 174.560 174.560 173.577 0.983 RESID 118 (I): CA 60.160 60.160 60.036 0.124 RESID 118 (I): CB 40.180 40.180 40.722 -0.542 RESID 118 (I): H 7.661 7.661 7.981 -0.320 RESID 119 (V): N 127.270 127.270 123.439 3.831 RESID 119 (V): HA 4.778 4.778 4.658 0.120 RESID 119 (V): C 174.400 174.400 174.808 -0.408 RESID 119 (V): CA 62.130 62.130 60.455 1.675 RESID 119 (V): CB 34.290 34.290 34.182 0.108 RESID 119 (V): H 8.921 8.921 8.858 0.063 RESID 120 (I): N 125.190 125.190 122.165 3.025 RESID 120 (I): HA 4.642 4.642 4.893 -0.251 RESID 120 (I): C 174.760 174.760 173.548 1.212 RESID 120 (I): CA 61.080 61.080 59.295 1.784 RESID 120 (I): CB 42.340 42.340 40.327 2.013 RESID 120 (I): H 8.966 8.966 9.086 -0.120 RESID 121 (L): N 130.790 130.790 127.197 3.593 RESID 121 (L): HA 5.255 5.255 5.255 -0.000 RESID 121 (L): C 175.620 175.620 174.367 1.253 RESID 121 (L): CA 53.870 53.870 53.264 0.606 RESID 121 (L): CB 45.380 45.380 45.484 -0.104 RESID 121 (L): H 9.469 9.469 9.089 0.380 RESID 122 (E): N 127.240 127.240 126.790 0.450 RESID 122 (E): HA 5.065 5.065 5.109 -0.044 RESID 122 (E): C 175.150 175.150 174.643 0.507 RESID 122 (E): CA 55.380 55.380 54.716 0.664 RESID 122 (E): CB 33.820 33.820 34.117 -0.297 RESID 122 (E): H 8.737 8.737 9.199 -0.462 RESID 123 (G): N 110.660 110.660 112.505 -1.845 RESID 123 (G): C 172.210 172.210 171.948 0.262 RESID 123 (G): CA 45.360 45.360 44.378 0.982 RESID 123 (G): H 8.926 8.926 9.248 -0.322 RESID 124 (R): N 122.760 122.760 121.132 1.628 RESID 124 (R): HA 4.971 4.971 5.138 -0.167 RESID 124 (R): C 173.450 173.450 174.427 -0.977 RESID 124 (R): CA 55.640 55.640 54.419 1.221 RESID 124 (R): CB 34.020 34.020 33.700 0.320 RESID 124 (R): H 8.960 8.960 8.852 0.108 RESID 125 (A): N 125.310 125.310 126.653 -1.343 RESID 125 (A): HA 4.802 4.802 4.623 0.179 RESID 125 (A): C 174.180 174.180 175.306 -1.126 RESID 125 (A): CA 51.060 51.060 50.714 0.346 RESID 125 (A): CB 22.120 22.120 20.474 1.646 RESID 125 (A): H 8.798 8.798 9.127 -0.329 RESID 126 (D): N 122.090 122.090 127.234 -5.144 RESID 126 (D): HA 4.685 4.685 4.837 -0.152 RESID 126 (D): C 175.550 175.550 174.900 0.650 RESID 126 (D): CA 53.550 53.550 54.073 -0.523 RESID 126 (D): CB 40.850 40.850 41.216 -0.366 RESID 126 (D): H 8.538 8.538 8.608 -0.070 RESID 127 (L): N 126.040 126.040 122.508 3.532 RESID 127 (L): HA 4.715 4.715 4.696 0.019 RESID 127 (L): C 179.010 179.010 177.900 1.110 RESID 127 (L): CA 54.920 54.920 54.182 0.738 RESID 127 (L): CB 40.180 40.180 42.084 -1.904 RESID 127 (L): H 7.633 7.633 7.876 -0.243 RESID 128 (T): N 117.300 117.300 113.683 3.617 RESID 128 (T): HA 3.431 3.431 4.157 -0.726 RESID 128 (T): C 176.060 176.060 176.203 -0.143 RESID 128 (T): CA 66.910 66.910 64.966 1.944 RESID 128 (T): CB 69.320 69.320 68.713 0.607 RESID 128 (T): H 8.946 8.946 8.205 0.741 RESID 129 (S): N 114.130 114.130 116.291 -2.161 RESID 129 (S): HA 4.438 4.438 4.553 -0.115 RESID 129 (S): C 173.830 173.830 173.765 0.065 RESID 129 (S): CA 58.980 58.980 57.359 1.621 RESID 129 (S): CB 63.840 63.840 62.963 0.877 RESID 129 (S): H 8.562 8.562 8.049 0.513 RESID 130 (V): N 122.310 122.310 123.311 -1.001 RESID 130 (V): HA 4.022 4.022 4.099 -0.077 RESID 130 (V): C 175.000 175.000 175.751 -0.751 RESID 130 (V): CA 62.590 62.590 62.300 0.290 RESID 130 (V): CB 31.930 31.930 33.052 -1.122 RESID 130 (V): H 7.425 7.425 7.117 0.308 RESID 133 (P): C 177.250 177.250 176.305 0.945 RESID 133 (P): CA 64.420 64.420 63.785 0.635 RESID 133 (P): CB 32.260 32.260 32.188 0.072 RESID 134 (D): N 117.360 117.360 118.539 -1.179 RESID 134 (D): HA 4.846 4.846 4.748 0.098 RESID 134 (D): C 175.760 175.760 175.115 0.645 RESID 134 (D): CA 53.940 53.940 53.998 -0.058 RESID 134 (D): CB 41.870 41.870 40.938 0.932 RESID 134 (D): H 8.348 8.348 8.528 -0.180 RESID 135 (A): N 123.540 123.540 122.696 0.844 RESID 135 (A): HA 4.283 4.283 4.786 -0.503 RESID 135 (A): C 176.200 176.200 176.322 -0.122 RESID 135 (A): CA 54.270 54.270 51.169 3.101 RESID 135 (A): CB 19.890 19.890 20.154 -0.264 RESID 135 (A): H 7.338 7.338 7.240 0.098 RESID 136 (D): N 124.730 124.730 124.403 0.327 RESID 136 (D): HA 4.669 4.669 4.867 -0.198 RESID 136 (D): C 173.480 173.480 174.699 -1.219 RESID 136 (D): CA 53.220 53.220 53.782 -0.562 RESID 136 (D): CB 42.540 42.540 44.230 -1.690 RESID 136 (D): H 8.066 8.066 9.098 -1.032 RESID 137 (V): N 125.150 125.150 126.312 -1.162 RESID 137 (V): HA 5.207 5.207 4.772 0.435 RESID 137 (V): C 174.550 174.550 173.947 0.603 RESID 137 (V): CA 61.020 61.020 61.576 -0.556 RESID 137 (V): CB 33.350 33.350 33.396 -0.046 RESID 137 (V): H 8.764 8.764 8.636 0.128 RESID 138 (E): N 126.880 126.880 128.393 -1.513 RESID 138 (E): HA 5.424 5.424 5.404 0.020 RESID 138 (E): C 173.470 173.470 174.070 -0.600 RESID 138 (E): CA 55.250 55.250 54.648 0.602 RESID 138 (E): CB 36.250 36.250 34.090 2.160 RESID 138 (E): H 8.521 8.521 9.266 -0.745 RESID 139 (L): N 126.920 126.920 128.320 -1.400 RESID 139 (L): HA 5.597 5.597 5.444 0.153 RESID 139 (L): C 174.620 174.620 174.724 -0.104 RESID 139 (L): CA 53.480 53.480 53.647 -0.167 RESID 139 (L): CB 46.330 46.330 46.411 -0.081 RESID 139 (L): H 8.917 8.917 9.241 -0.324 RESID 140 (T): N 124.170 124.170 122.497 1.673 RESID 140 (T): HA 5.452 5.452 5.181 0.271 RESID 140 (T): C 173.350 173.350 173.061 0.289 RESID 140 (T): CA 62.520 62.520 61.654 0.866 RESID 140 (T): CB 71.080 71.080 71.058 0.021 RESID 140 (T): H 9.026 9.026 9.277 -0.251 RESID 141 (V): N 126.100 126.100 126.448 -0.348 RESID 141 (V): HA 4.803 4.803 5.362 -0.559 RESID 141 (V): C 172.450 172.450 173.759 -1.309 RESID 141 (V): CA 61.150 61.150 60.692 0.458 RESID 141 (V): CB 35.100 35.100 35.206 -0.106 RESID 141 (V): H 9.670 9.670 9.285 0.385 RESID 142 (A): N 129.650 129.650 129.409 0.241 RESID 142 (A): HA 5.301 5.301 4.934 0.367 RESID 142 (A): C 175.870 175.870 175.478 0.392 RESID 142 (A): CA 50.470 50.470 49.752 0.718 RESID 142 (A): CB 21.710 21.710 21.278 0.432 RESID 142 (A): H 8.770 8.770 9.146 -0.376 RESID 143 (F): N 120.760 120.760 118.559 2.201 RESID 143 (F): HA 4.665 4.665 5.492 -0.827 RESID 143 (F): C 174.760 174.760 173.555 1.205 RESID 143 (F): CA 56.490 56.490 53.950 2.540 RESID 143 (F): CB 41.260 41.260 40.983 0.277 RESID 143 (F): H 9.313 9.313 8.744 0.569 RESID 144 (P): HA 4.607 4.607 4.598 0.009 RESID 144 (P): C 174.230 174.230 175.875 -1.645 RESID 144 (P): CA 63.440 63.440 63.367 0.072 RESID 144 (P): CB 30.500 30.500 29.427 1.073 RESID 145 (A): N 119.630 119.630 122.957 -3.327 RESID 145 (A): HA 4.407 4.407 4.511 -0.104 RESID 145 (A): C 174.040 174.040 175.877 -1.837 RESID 145 (A): CA 50.400 50.400 51.991 -1.591 RESID 145 (A): CB 23.810 23.810 20.856 2.954 RESID 145 (A): H 7.234 7.234 8.522 -1.288 RESID 146 (A): N 117.290 117.290 120.914 -3.624 RESID 146 (A): HA 3.677 3.677 4.778 -1.101 RESID 146 (A): C 177.360 177.360 175.023 2.337 RESID 146 (A): CA 53.220 53.220 52.436 0.784 RESID 146 (A): CB 18.670 18.670 20.918 -2.248 RESID 146 (A): H 8.190 8.190 8.232 -0.042 RESID 147 (V): N 120.660 120.660 124.227 -3.567 RESID 147 (V): HA 3.971 3.971 4.369 -0.398 RESID 147 (V): C 177.840 177.840 176.339 1.501 RESID 147 (V): CA 62.520 62.520 61.866 0.654 RESID 147 (V): CB 32.600 32.600 34.166 -1.566 RESID 147 (V): H 8.153 8.153 8.988 -0.835 RESID 148 (T): N 121.820 121.820 120.130 1.690 RESID 148 (T): HA 4.250 4.250 4.533 -0.283 RESID 148 (T): C 175.570 175.570 175.114 0.456 RESID 148 (T): CA 63.110 63.110 62.719 0.391 RESID 148 (T): CB 68.780 68.780 69.806 -1.026 RESID 148 (T): H 9.060 9.060 8.956 0.104 RESID 149 (S): N 114.900 114.900 117.702 -2.802 RESID 149 (S): HA 4.604 4.604 4.816 -0.212 RESID 149 (S): C 172.740 172.740 172.505 0.235 RESID 149 (S): CA 57.670 57.670 58.567 -0.897 RESID 149 (S): CB 65.060 65.060 66.634 -1.574 RESID 149 (S): H 7.277 7.277 7.880 -0.603 RESID 150 (T): N 117.480 117.480 117.605 -0.125 RESID 150 (T): HA 5.180 5.180 4.734 0.446 RESID 150 (T): C 171.280 171.280 173.356 -2.076 RESID 150 (T): CA 60.880 60.880 60.230 0.650 RESID 150 (T): CB 68.780 68.780 70.728 -1.948 RESID 150 (T): H 8.391 8.391 8.372 0.019 RESID 151 (N): N 122.630 122.630 125.228 -2.598 RESID 151 (N): HA 5.208 5.208 5.076 0.132 RESID 151 (N): C 176.840 176.840 174.272 2.568 RESID 151 (N): CA 52.370 52.370 51.453 0.916 RESID 151 (N): CB 38.760 38.760 38.772 -0.012 RESID 151 (N): H 8.258 8.258 8.899 -0.641 RESID 152 (G): N 112.460 112.460 110.681 1.779 RESID 152 (G): C 171.530 171.530 172.487 -0.957 RESID 152 (G): CA 42.610 42.610 45.376 -2.766 RESID 152 (G): H 8.936 8.936 7.766 1.170 RESID 153 (D): N 118.450 118.450 123.766 -5.316 RESID 153 (D): HA 4.641 4.641 4.938 -0.297 RESID 153 (D): C 175.820 175.820 174.930 0.890 RESID 153 (D): CA 53.480 53.480 53.615 -0.135 RESID 153 (D): CB 41.800 41.800 42.254 -0.454 RESID 153 (D): H 8.152 8.152 7.908 0.244 RESID 154 (R): N 125.660 125.660 124.312 1.348 RESID 154 (R): HA 4.671 4.671 4.214 0.457 RESID 154 (R): C 176.270 176.270 175.452 0.818 RESID 154 (R): CA 55.970 55.970 56.337 -0.367 RESID 154 (R): CB 29.290 29.290 30.295 -1.005 RESID 154 (R): H 8.461 8.461 8.571 -0.110 RESID 155 (I): N 126.290 126.290 125.323 0.967 RESID 155 (I): HA 4.029 4.029 4.001 0.028 RESID 155 (I): C 176.730 176.730 176.716 0.014 RESID 155 (I): CA 63.310 63.310 63.229 0.081 RESID 155 (I): CB 37.940 37.940 38.744 -0.804 RESID 155 (I): H 8.199 8.199 8.780 -0.581 RESID 156 (E): N 119.650 119.650 117.901 1.749 RESID 156 (E): HA 4.663 4.663 4.659 0.004 RESID 156 (E): C 174.910 174.910 174.853 0.057 RESID 156 (E): CA 54.460 54.460 53.191 1.269 RESID 156 (E): CB 31.790 31.790 31.032 0.758 RESID 156 (E): H 8.380 8.380 7.971 0.409 RESID 157 (P): HA 4.120 4.120 4.379 -0.259 RESID 157 (P): C 177.710 177.710 176.325 1.385 RESID 157 (P): CA 66.910 66.910 64.659 2.251 RESID 157 (P): CB 31.380 31.380 31.747 -0.367 RESID 158 (E): N 112.170 112.170 113.948 -1.778 RESID 158 (E): HA 4.541 4.541 4.542 -0.001 RESID 158 (E): C 174.890 174.890 174.312 0.578 RESID 158 (E): CA 57.080 57.080 55.726 1.354 RESID 158 (E): CB 30.370 30.370 31.015 -0.645 RESID 158 (E): H 8.514 8.514 8.676 -0.162 RESID 159 (V): N 118.090 118.090 119.570 -1.480 RESID 159 (V): HA 5.244 5.244 4.550 0.694 RESID 159 (V): C 174.260 174.260 173.735 0.525 RESID 159 (V): CA 61.870 61.870 60.918 0.952 RESID 159 (V): CB 35.240 35.240 34.991 0.249 RESID 159 (V): H 7.489 7.489 7.197 0.292 RESID 160 (V): N 124.000 124.000 126.421 -2.421 RESID 160 (V): HA 4.897 4.897 4.387 0.510 RESID 160 (V): C 172.900 172.900 173.139 -0.239 RESID 160 (V): CA 59.050 59.050 60.382 -1.332 RESID 160 (V): CB 35.040 35.040 35.775 -0.735 RESID 160 (V): H 9.061 9.061 8.830 0.231 RESID 161 (Q): N 124.850 124.850 121.509 3.341 RESID 161 (Q): HA 5.669 5.669 5.139 0.530 RESID 161 (Q): C 174.090 174.090 173.549 0.541 RESID 161 (Q): CA 53.870 53.870 54.010 -0.140 RESID 161 (Q): CB 36.590 36.590 33.306 3.284 RESID 161 (Q): H 8.729 8.729 8.468 0.261 RESID 162 (W): N 125.290 125.290 123.767 1.523 RESID 162 (W): HA 4.932 4.932 5.070 -0.138 RESID 162 (W): C 174.970 174.970 175.115 -0.145 RESID 162 (W): CA 58.980 58.980 55.974 3.006 RESID 162 (W): CB 33.210 33.210 33.302 -0.092 RESID 162 (W): H 9.737 9.737 9.453 0.284 RESID 163 (K): N 124.450 124.450 123.663 0.787 RESID 163 (K): HA 4.949 4.949 4.732 0.217 RESID 163 (K): C 176.600 176.600 175.799 0.801 RESID 163 (K): CA 55.380 55.380 55.270 0.110 RESID 163 (K): CB 32.200 32.200 32.512 -0.312 RESID 163 (K): H 8.607 8.607 8.669 -0.062 RESID 164 (L): N 126.720 126.720 127.380 -0.660 RESID 164 (L): HA 4.412 4.412 4.559 -0.147 RESID 164 (L): C 176.240 176.240 175.735 0.505 RESID 164 (L): CA 55.710 55.710 54.089 1.621 RESID 164 (L): CB 42.070 42.070 42.592 -0.522 RESID 164 (L): H 8.421 8.421 9.145 -0.724 RESID 165 (K): N 124.100 124.100 123.775 0.325 RESID 165 (K): HA 4.567 4.567 4.914 -0.347 RESID 165 (K): C 174.700 174.700 174.093 0.607 RESID 165 (K): CA 54.140 54.140 52.101 2.039 RESID 165 (K): CB 33.070 33.070 32.969 0.101 RESID 165 (K): H 8.478 8.478 7.880 0.598 RESID 166 (P): HA 4.308 4.308 4.487 -0.179 RESID 166 (P): C 176.680 176.680 178.084 -1.404 RESID 166 (P): CA 63.570 63.570 62.428 1.142 RESID 166 (P): CB 32.940 32.940 32.505 0.435 RESID 167 (G): N 108.330 108.330 110.103 -1.773 RESID 167 (G): C 173.420 173.420 173.926 -0.506 RESID 167 (G): CA 46.210 46.210 45.835 0.375 RESID 167 (G): H 7.569 7.569 8.779 -1.210 RESID 168 (V): N 109.980 109.980 116.899 -6.919 RESID 168 (V): HA 4.788 4.788 4.591 0.197 RESID 168 (V): C 176.480 176.480 174.657 1.823 RESID 168 (V): CA 59.050 59.050 59.946 -0.896 RESID 168 (V): CB 37.200 37.200 34.419 2.781 RESID 168 (V): H 6.866 6.866 7.452 -0.586 RESID 169 (V): N 125.260 125.260 121.830 3.430 RESID 169 (V): HA 4.753 4.753 4.798 -0.045 RESID 169 (V): C 176.760 176.760 175.328 1.432 RESID 169 (V): CA 62.650 62.650 60.394 2.256 RESID 169 (V): CB 32.150 32.150 33.042 -0.892 RESID 169 (V): H 8.860 8.860 8.343 0.517 RESID 170 (S): N 124.570 124.570 126.785 -2.215 RESID 170 (S): HA 4.986 4.986 4.877 0.109 RESID 170 (S): C 172.580 172.580 173.431 -0.851 RESID 170 (S): CA 59.120 59.120 57.218 1.902 RESID 170 (S): CB 66.220 66.220 64.501 1.720 RESID 170 (S): H 8.861 8.861 8.417 0.444 RESID 171 (T): N 114.410 114.410 116.699 -2.289 RESID 171 (T): HA 4.854 4.854 4.912 -0.058 RESID 171 (T): C 174.240 174.240 174.209 0.031 RESID 171 (T): CA 60.820 60.820 60.883 -0.063 RESID 171 (T): CB 71.260 71.260 69.997 1.263 RESID 171 (T): H 8.426 8.426 8.599 -0.173 RESID 172 (M): N 123.120 123.120 123.385 -0.265 RESID 172 (M): HA 4.641 4.641 5.248 -0.607 RESID 172 (M): C 174.230 174.230 174.089 0.141 RESID 172 (M): CA 55.380 55.380 54.042 1.338 RESID 172 (M): CB 35.690 35.690 36.278 -0.588 RESID 172 (M): H 8.340 8.340 9.051 -0.711 RESID 173 (S): N 116.190 116.190 118.178 -1.988 RESID 173 (S): HA 5.369 5.369 5.449 -0.080 RESID 173 (S): C 174.750 174.750 172.704 2.046 RESID 173 (S): CA 56.890 56.890 57.292 -0.402 RESID 173 (S): CB 65.960 65.960 67.749 -1.790 RESID 173 (S): H 8.587 8.587 8.686 -0.099 RESID 174 (A): N 127.330 127.330 124.978 2.352 RESID 174 (A): HA 5.387 5.387 5.088 0.299 RESID 174 (A): C 174.260 174.260 174.883 -0.623 RESID 174 (A): CA 52.700 52.700 51.937 0.763 RESID 174 (A): CB 23.370 23.370 22.140 1.230 RESID 174 (A): H 9.026 9.026 9.186 -0.160 RESID 175 (Q): N 117.210 117.210 123.679 -6.469 RESID 175 (Q): HA 5.610 5.610 5.542 0.068 RESID 175 (Q): C 173.590 173.590 174.524 -0.934 RESID 175 (Q): CA 54.400 54.400 53.877 0.523 RESID 175 (Q): CB 33.200 33.200 32.413 0.788 RESID 175 (Q): H 8.379 8.379 9.110 -0.731 RESID 176 (A): N 122.060 122.060 125.336 -3.276 RESID 176 (A): HA 4.656 4.656 4.859 -0.203 RESID 176 (A): C 174.200 174.200 174.663 -0.463 RESID 176 (A): CA 51.710 51.710 51.139 0.571 RESID 176 (A): CB 24.360 24.360 22.908 1.452 RESID 176 (A): H 8.749 8.749 9.011 -0.262 RESID 177 (R): N 119.960 119.960 120.146 -0.186 RESID 177 (R): HA 5.534 5.534 4.574 0.960 RESID 177 (R): C 176.370 176.370 175.295 1.075 RESID 177 (R): CA 54.660 54.660 55.762 -1.102 RESID 177 (R): CB 32.610 32.610 31.173 1.437 RESID 177 (R): H 7.795 7.795 8.271 -0.476 RESID 178 (Y): N 121.900 121.900 125.161 -3.261 RESID 178 (Y): HA 4.692 4.692 4.727 -0.035 RESID 178 (Y): C 173.740 173.740 175.517 -1.777 RESID 178 (Y): CA 58.260 58.260 55.057 3.203 RESID 178 (Y): CB 37.850 37.850 40.544 -2.694 RESID 178 (Y): H 8.574 8.574 8.879 -0.305 RESID 179 (T): N 116.560 116.560 116.229 0.331 RESID 179 (T): HA 3.723 3.723 4.070 -0.347 RESID 179 (T): C 173.170 173.170 174.588 -1.418 RESID 179 (T): CA 63.770 63.770 62.515 1.255 RESID 179 (T): CB 70.610 70.610 68.597 2.013 RESID 179 (T): H 8.254 8.254 8.409 -0.155 RESID 180 (D): N 125.790 125.790 127.927 -2.137 RESID 180 (D): HA 4.296 4.296 4.645 -0.349 RESID 180 (D): C 175.690 175.690 176.533 -0.843 RESID 180 (D): CA 51.910 51.910 52.220 -0.310 RESID 180 (D): CB 41.980 41.980 42.669 -0.689 RESID 180 (D): H 8.175 8.175 8.197 -0.022 RESID 181 (P): HA 4.337 4.337 4.333 0.004 RESID 181 (P): C 177.880 177.880 177.105 0.775 RESID 181 (P): CA 64.490 64.490 64.404 0.086 RESID 181 (P): CB 32.220 32.220 32.089 0.131 RESID 182 (N): N 117.380 117.380 113.070 4.310 RESID 182 (N): HA 4.651 4.651 4.596 0.055 RESID 182 (N): C 175.950 175.950 174.885 1.065 RESID 182 (N): CA 54.590 54.590 52.957 1.633 RESID 182 (N): CB 39.030 39.030 38.489 0.541 RESID 182 (N): H 8.539 8.539 8.162 0.377 RESID 183 (T): N 112.320 112.320 111.394 0.926 RESID 183 (T): HA 4.313 4.313 3.936 0.377 RESID 183 (T): C 174.800 174.800 173.745 1.055 RESID 183 (T): CA 62.520 62.520 63.179 -0.659 RESID 183 (T): CB 70.020 70.020 67.176 2.844 RESID 183 (T): H 7.733 7.733 8.250 -0.517 RESID 184 (R): N 123.680 123.680 121.162 2.518 RESID 184 (R): HA 4.378 4.378 4.396 -0.018 RESID 184 (R): H 7.902 7.902 8.494 -0.592 N HA C CA CB H RESID 17 (E): 3.466 0.195 -0.293 -1.594 1.262 -0.136 RESID 18 (N): 1.490 -0.062 1.823 1.249 -0.834 0.300 RESID 19 (L): -2.987 -0.301 1.098 0.850 0.860 -0.399 RESID 20 (Y): -7.841 0.090 0.193 1.642 2.662 -0.722 RESID 21 (F): 1.066 -0.543 -0.155 2.500 1.730 -0.162 RESID 22 (Q): -1.401 -0.262 -0.584 2.214 -0.856 0.271 RESID 23 (G): -1.176 ----- 0.020 -0.159 ----- -1.066 RESID 26 (L): ----- -0.360 0.438 1.831 1.760 ----- RESID 27 (R): 3.532 -0.083 -1.726 0.616 1.866 -0.140 RESID 28 (V): 6.584 -0.040 0.632 0.741 1.498 0.023 RESID 29 (R): -1.932 -0.412 -0.346 0.252 0.602 -0.257 RESID 30 (A): -3.421 0.244 -0.451 0.421 2.042 -0.151 RESID 31 (S): -0.411 -0.211 -0.212 -0.185 0.462 -0.138 RESID 32 (I): 2.057 0.384 0.798 0.286 -0.597 -0.338 RESID 33 (T): 2.550 -0.436 -0.538 0.242 0.442 0.564 RESID 34 (I): -0.555 -0.226 1.069 1.774 0.650 -0.587 RESID 35 (S): -0.371 0.264 0.339 -1.155 1.831 0.494 RESID 36 (P): ----- ----- -1.519 0.174 0.063 ----- RESID 37 (D): -2.546 0.120 -2.467 -1.434 0.128 -0.706 RESID 38 (D): -1.437 -0.316 -1.355 0.315 -3.287 0.255 RESID 39 (L): -5.076 -0.267 3.284 -0.743 0.697 -0.204 RESID 40 (V): -5.778 0.199 -0.081 0.529 0.719 0.802 RESID 41 (S): 2.040 0.253 -1.341 0.060 0.499 -0.164 RESID 42 (G): 2.270 ----- 0.000 1.586 ----- -0.206 RESID 43 (E): 0.264 -0.080 0.793 0.165 0.913 -0.401 RESID 44 (I): -0.618 0.245 -0.824 -0.345 3.521 0.187 RESID 45 (I): -2.291 -0.054 -0.107 0.916 2.574 -0.183 RESID 46 (A): -2.487 -0.072 -1.862 0.820 0.386 -0.543 RESID 47 (A): -1.724 0.295 -1.327 0.728 2.489 -0.036 RESID 48 (A): -6.649 0.353 -2.144 1.486 1.598 0.236 RESID 53 (S): ----- ----- -0.409 0.278 0.283 ----- RESID 54 (K): 1.876 0.002 -0.259 -0.448 -0.335 0.404 RESID 55 (D): -0.092 -0.153 0.093 0.069 -0.271 -0.554 RESID 56 (T): -0.317 -0.180 2.331 0.506 -0.268 0.007 RESID 57 (G): -1.276 ----- -0.055 0.202 ----- 0.097 RESID 58 (P): ----- -0.288 -1.697 0.638 -0.016 ----- RESID 59 (A): -1.968 0.183 0.439 -0.917 1.911 0.185 RESID 60 (L): 0.408 0.240 -0.994 -0.469 -2.070 0.478 RESID 61 (D): -6.302 -0.121 0.649 0.132 0.389 -1.204 RESID 62 (G): -1.403 ----- -0.170 0.718 ----- 0.766 RESID 63 (D): -0.729 -0.227 0.724 0.885 1.105 0.400 RESID 64 (V): -6.463 -0.009 1.538 -0.278 1.853 0.252 RESID 65 (P): ----- 0.142 ----- ----- ----- ----- RESID 66 (F): 0.714 0.379 ----- ----- ----- -1.860 RESID 67 (S): -0.413 -0.022 -1.008 1.815 ----- -0.330 RESID 68 (Q): 1.177 0.134 0.309 0.324 -0.850 0.678 RESID 69 (K): 1.139 0.073 0.242 1.629 0.140 0.231 RESID 70 (V): -2.002 0.254 -0.538 0.986 1.387 -0.131 RESID 71 (A): -3.930 0.126 1.055 0.748 1.295 -0.266 RESID 72 (V): 0.689 0.045 -0.233 -0.279 0.712 0.531 RESID 73 (S): -0.512 0.126 1.135 0.197 0.052 0.282 RESID 74 (N): -0.072 0.009 -0.313 1.259 -0.634 0.172 RESID 75 (Y): -0.386 -0.148 0.199 0.343 0.288 -0.893 RESID 76 (D): -1.412 -0.192 0.535 -0.013 -0.789 -0.218 RESID 77 (S): -3.722 -0.258 1.254 0.720 0.406 -1.102 RESID 78 (D): -1.457 -0.160 -1.447 0.444 -0.192 0.215 RESID 79 (G): 2.599 ----- -0.345 0.514 ----- 0.093 RESID 80 (Y): -1.309 -0.563 0.566 0.327 -0.023 0.259 RESID 81 (V): -1.273 -0.195 0.129 -0.117 1.095 -0.075 RESID 82 (G): -2.773 ----- 1.867 1.034 ----- -0.688 RESID 83 (S): 6.770 0.042 -2.875 0.641 0.785 0.676 RESID 84 (Q): 1.075 -0.145 -0.889 0.240 -0.254 -0.112 RESID 85 (A): -0.283 0.563 0.765 -0.504 1.863 0.357 RESID 86 (V): -6.292 0.135 0.560 -0.742 2.090 -0.289 RESID 87 (F): -3.689 0.239 0.473 -0.434 -0.338 -0.807 RESID 88 (S): -1.646 0.298 -1.435 0.563 -0.218 -0.582 RESID 89 (D): -0.009 -0.318 0.299 0.706 -1.451 -0.209 RESID 90 (L): 4.768 -0.722 1.305 2.453 -2.428 1.357 RESID 91 (T): -2.300 -0.408 0.813 1.344 -0.488 0.282 RESID 92 (F): -4.947 0.215 1.922 -4.087 -3.330 0.666 RESID 93 (A): -0.808 0.034 1.022 -0.157 0.744 -0.435 RESID 94 (E): 0.673 -0.260 -0.613 0.727 0.852 -0.289 RESID 95 (L): -4.677 -0.196 1.600 0.443 ----- -0.044 RESID 96 (P): ----- ----- 0.899 0.268 0.553 ----- RESID 97 (Q): -3.969 0.080 -0.695 -1.190 0.194 -0.269 RESID 98 (L): 4.661 -0.593 0.384 0.376 1.321 -0.266 RESID 99 (A): -4.135 -0.227 -2.591 0.055 0.391 -0.097 RESID 100 (N): -5.383 0.042 -1.030 -2.413 0.549 -0.448 RESID 101 (M): -4.225 -0.483 -2.884 0.525 2.622 0.160 RESID 102 (N): -2.939 0.405 -2.879 -2.776 4.519 -0.669 RESID 103 (S): ----- ----- -0.238 -0.337 0.612 ----- RESID 104 (D): -0.448 0.337 -0.524 0.016 0.379 0.887 RESID 105 (A): 1.494 -0.057 -0.973 -0.600 -1.284 0.057 RESID 106 (A): -0.490 -0.355 0.331 2.138 -0.904 -0.426 RESID 107 (G): -1.193 ----- 0.252 0.056 ----- 0.446 RESID 108 (V): 1.548 0.416 -1.242 -0.437 1.532 0.075 RESID 109 (N): -2.045 0.219 -0.863 0.560 2.858 -0.174 RESID 110 (L): -2.192 0.349 -2.768 0.675 2.886 -0.679 RESID 111 (S): -5.054 -0.069 -0.174 -0.303 1.539 -0.234 RESID 112 (L): -1.585 -0.096 -0.459 -0.977 0.400 -0.131 RESID 113 (R): -5.457 -0.132 -0.691 -0.172 -1.160 -0.816 RESID 114 (R): 0.611 0.542 1.374 -0.639 0.499 0.233 RESID 115 (N): 2.017 0.051 0.146 0.031 0.050 0.428 RESID 116 (G): 2.169 ----- ----- ----- ----- 0.569 RESID 117 (N): 2.322 -0.257 -2.861 -0.140 -1.192 0.468 RESID 118 (I): 2.734 -0.026 0.983 0.124 -0.542 -0.320 RESID 119 (V): 3.831 0.120 -0.408 1.675 0.108 0.063 RESID 120 (I): 3.025 -0.251 1.212 1.784 2.013 -0.120 RESID 121 (L): 3.593 -0.000 1.253 0.606 -0.104 0.380 RESID 122 (E): 0.450 -0.044 0.507 0.664 -0.297 -0.462 RESID 123 (G): -1.845 ----- 0.262 0.982 ----- -0.322 RESID 124 (R): 1.628 -0.167 -0.977 1.221 0.320 0.108 RESID 125 (A): -1.343 0.179 -1.126 0.346 1.646 -0.329 RESID 126 (D): -5.144 -0.152 0.650 -0.523 -0.366 -0.070 RESID 127 (L): 3.532 0.019 1.110 0.738 -1.904 -0.243 RESID 128 (T): 3.617 -0.726 -0.143 1.944 0.607 0.741 RESID 129 (S): -2.161 -0.115 0.065 1.621 0.877 0.513 RESID 130 (V): -1.001 -0.077 -0.751 0.290 -1.122 0.308 RESID 133 (P): ----- ----- 0.945 0.635 0.072 ----- RESID 134 (D): -1.179 0.098 0.645 -0.058 0.932 -0.180 RESID 135 (A): 0.844 -0.503 -0.122 3.101 -0.264 0.098 RESID 136 (D): 0.327 -0.198 -1.219 -0.562 -1.690 -1.032 RESID 137 (V): -1.162 0.435 0.603 -0.556 -0.046 0.128 RESID 138 (E): -1.513 0.020 -0.600 0.602 2.160 -0.745 RESID 139 (L): -1.400 0.153 -0.104 -0.167 -0.081 -0.324 RESID 140 (T): 1.673 0.271 0.289 0.866 0.021 -0.251 RESID 141 (V): -0.348 -0.559 -1.309 0.458 -0.106 0.385 RESID 142 (A): 0.241 0.367 0.392 0.718 0.432 -0.376 RESID 143 (F): 2.201 -0.827 1.205 2.540 0.277 0.569 RESID 144 (P): ----- 0.009 -1.645 0.072 1.073 ----- RESID 145 (A): -3.327 -0.104 -1.837 -1.591 2.954 -1.288 RESID 146 (A): -3.624 -1.101 2.337 0.784 -2.248 -0.042 RESID 147 (V): -3.567 -0.398 1.501 0.654 -1.566 -0.835 RESID 148 (T): 1.690 -0.283 0.456 0.391 -1.026 0.104 RESID 149 (S): -2.802 -0.212 0.235 -0.897 -1.574 -0.603 RESID 150 (T): -0.125 0.446 -2.076 0.650 -1.948 0.019 RESID 151 (N): -2.598 0.132 2.568 0.916 -0.012 -0.641 RESID 152 (G): 1.779 ----- -0.957 -2.766 ----- 1.170 RESID 153 (D): -5.316 -0.297 0.890 -0.135 -0.454 0.244 RESID 154 (R): 1.348 0.457 0.818 -0.367 -1.005 -0.110 RESID 155 (I): 0.967 0.028 0.014 0.081 -0.804 -0.581 RESID 156 (E): 1.749 0.004 0.057 1.269 0.758 0.409 RESID 157 (P): ----- -0.259 1.385 2.251 -0.367 ----- RESID 158 (E): -1.778 -0.001 0.578 1.354 -0.645 -0.162 RESID 159 (V): -1.480 0.694 0.525 0.952 0.249 0.292 RESID 160 (V): -2.421 0.510 -0.239 -1.332 -0.735 0.231 RESID 161 (Q): 3.341 0.530 0.541 -0.140 3.284 0.261 RESID 162 (W): 1.523 -0.138 -0.145 3.006 -0.092 0.284 RESID 163 (K): 0.787 0.217 0.801 0.110 -0.312 -0.062 RESID 164 (L): -0.660 -0.147 0.505 1.621 -0.522 -0.724 RESID 165 (K): 0.325 -0.347 0.607 2.039 0.101 0.598 RESID 166 (P): ----- -0.179 -1.404 1.142 0.435 ----- RESID 167 (G): -1.773 ----- -0.506 0.375 ----- -1.210 RESID 168 (V): -6.919 0.197 1.823 -0.896 2.781 -0.586 RESID 169 (V): 3.430 -0.045 1.432 2.256 -0.892 0.517 RESID 170 (S): -2.215 0.109 -0.851 1.902 1.720 0.444 RESID 171 (T): -2.289 -0.058 0.031 -0.063 1.263 -0.173 RESID 172 (M): -0.265 -0.607 0.141 1.338 -0.588 -0.711 RESID 173 (S): -1.988 -0.080 2.046 -0.402 -1.790 -0.099 RESID 174 (A): 2.352 0.299 -0.623 0.763 1.230 -0.160 RESID 175 (Q): -6.469 0.068 -0.934 0.523 0.788 -0.731 RESID 176 (A): -3.276 -0.203 -0.463 0.571 1.452 -0.262 RESID 177 (R): -0.186 0.960 1.075 -1.102 1.437 -0.476 RESID 178 (Y): -3.261 -0.035 -1.777 3.203 -2.694 -0.305 RESID 179 (T): 0.331 -0.347 -1.418 1.255 2.013 -0.155 RESID 180 (D): -2.137 -0.349 -0.843 -0.310 -0.689 -0.022 RESID 181 (P): ----- 0.004 0.775 0.086 0.131 ----- RESID 182 (N): 4.310 0.055 1.065 1.633 0.541 0.377 RESID 183 (T): 0.926 0.377 1.055 -0.659 2.844 -0.517 RESID 184 (R): 2.518 -0.018 ----- ----- ----- -0.592 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 149 Average Difference: 0.733 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 167 Average Difference: 0.024 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 157 Average Difference: 0.038 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 157 Average Difference: -0.389 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 145 Average Difference: -0.371 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 149 Average Difference: 0.093 +/- 0.503 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 119.510 0.940 RESID 16 (R): HA 4.257 4.257 4.044 0.213 RESID 16 (R): C 176.490 176.490 174.860 1.630 RESID 16 (R): CA 56.460 56.460 56.154 0.306 RESID 16 (R): CB 30.980 30.980 29.853 1.127 RESID 16 (R): H 8.246 8.246 8.442 -0.196 RESID 17 (E): N 121.190 121.190 120.687 0.503 RESID 17 (E): HA 4.178 4.178 4.406 -0.228 RESID 17 (E): C 176.230 176.230 176.446 -0.216 RESID 17 (E): CA 57.270 57.270 55.581 1.689 RESID 17 (E): CB 30.180 30.180 29.862 0.318 RESID 17 (E): H 8.598 8.598 8.399 0.199 RESID 18 (N): N 119.050 119.050 123.393 -4.343 RESID 18 (N): HA 4.613 4.613 4.694 -0.081 RESID 18 (N): C 174.970 174.970 176.071 -1.101 RESID 18 (N): CA 53.410 53.410 53.336 0.074 RESID 18 (N): CB 39.000 39.000 38.628 0.372 RESID 18 (N): H 8.347 8.347 8.699 -0.352 RESID 19 (L): N 122.080 122.080 125.182 -3.102 RESID 19 (L): HA 4.180 4.180 4.276 -0.096 RESID 19 (L): C 176.930 176.930 177.991 -1.061 RESID 19 (L): CA 55.570 55.570 56.515 -0.945 RESID 19 (L): CB 42.620 42.620 42.349 0.271 RESID 19 (L): H 8.022 8.022 8.369 -0.347 RESID 20 (Y): N 119.750 119.750 120.278 -0.528 RESID 20 (Y): HA 4.490 4.490 4.568 -0.078 RESID 20 (Y): C 175.560 175.560 174.978 0.582 RESID 20 (Y): CA 57.950 57.950 55.745 2.205 RESID 20 (Y): CB 38.850 38.850 37.585 1.265 RESID 20 (Y): H 8.005 8.005 8.097 -0.092 RESID 21 (F): N 121.300 121.300 127.148 -5.848 RESID 21 (F): HA 4.537 4.537 4.579 -0.042 RESID 21 (F): C 175.350 175.350 174.563 0.787 RESID 21 (F): CA 58.210 58.210 55.328 2.882 RESID 21 (F): CB 39.940 39.940 37.382 2.558 RESID 21 (F): H 8.118 8.118 8.243 -0.125 RESID 22 (Q): N 122.100 122.100 123.549 -1.449 RESID 22 (Q): HA 4.257 4.257 3.978 0.279 RESID 22 (Q): C 175.760 175.760 175.653 0.107 RESID 22 (Q): CA 56.020 56.020 55.436 0.584 RESID 22 (Q): CB 29.750 29.750 29.029 0.722 RESID 22 (Q): H 8.202 8.202 7.835 0.367 RESID 23 (G): N 108.260 108.260 114.204 -5.944 RESID 23 (G): C 173.340 173.340 172.964 0.376 RESID 23 (G): CA 45.340 45.340 44.959 0.381 RESID 23 (G): H 7.529 7.529 8.220 -0.691 RESID 26 (L): HA 4.882 4.882 5.329 -0.447 RESID 26 (L): C 175.590 175.590 175.813 -0.223 RESID 26 (L): CA 55.430 55.430 53.435 1.995 RESID 26 (L): CB 46.040 46.040 43.967 2.073 RESID 27 (R): N 127.470 127.470 122.816 4.654 RESID 27 (R): HA 5.102 5.102 5.223 -0.121 RESID 27 (R): C 173.540 173.540 174.555 -1.015 RESID 27 (R): CA 55.200 55.200 54.728 0.472 RESID 27 (R): CB 34.210 34.210 33.080 1.130 RESID 27 (R): H 9.050 9.050 9.106 -0.056 RESID 28 (V): N 126.200 126.200 124.956 1.244 RESID 28 (V): HA 5.181 5.181 4.948 0.233 RESID 28 (V): C 175.070 175.070 173.735 1.335 RESID 28 (V): CA 60.420 60.420 59.940 0.480 RESID 28 (V): CB 34.950 34.950 35.410 -0.460 RESID 28 (V): H 9.256 9.256 9.131 0.125 RESID 29 (R): N 125.660 125.660 129.158 -3.498 RESID 29 (R): HA 5.261 5.261 5.387 -0.126 RESID 29 (R): C 174.450 174.450 174.543 -0.093 RESID 29 (R): CA 54.090 54.090 53.910 0.180 RESID 29 (R): CB 34.140 34.140 32.688 1.452 RESID 29 (R): H 8.896 8.896 9.245 -0.349 RESID 30 (A): N 126.340 126.340 129.609 -3.269 RESID 30 (A): HA 5.469 5.469 5.070 0.399 RESID 30 (A): C 175.320 175.320 175.594 -0.274 RESID 30 (A): CA 50.510 50.510 50.448 0.062 RESID 30 (A): CB 22.710 22.710 21.029 1.681 RESID 30 (A): H 8.904 8.904 9.269 -0.365 RESID 31 (S): N 119.770 119.770 121.522 -1.752 RESID 31 (S): HA 5.623 5.623 5.561 0.062 RESID 31 (S): C 173.740 173.740 173.064 0.676 RESID 31 (S): CA 56.240 56.240 56.372 -0.132 RESID 31 (S): CB 64.840 64.840 64.496 0.343 RESID 31 (S): H 8.985 8.985 8.911 0.074 RESID 32 (I): N 121.310 121.310 123.660 -2.350 RESID 32 (I): HA 5.247 5.247 4.750 0.497 RESID 32 (I): C 174.970 174.970 173.959 1.011 RESID 32 (I): CA 59.510 59.510 59.568 -0.058 RESID 32 (I): CB 41.850 41.850 42.304 -0.454 RESID 32 (I): H 8.936 8.936 9.372 -0.436 RESID 33 (T): N 122.930 122.930 121.257 1.673 RESID 33 (T): HA 4.881 4.881 5.398 -0.517 RESID 33 (T): C 172.590 172.590 172.844 -0.254 RESID 33 (T): CA 61.930 61.930 61.804 0.126 RESID 33 (T): CB 71.130 71.130 70.882 0.248 RESID 33 (T): H 9.679 9.679 9.134 0.545 RESID 34 (I): N 128.720 128.720 128.031 0.689 RESID 34 (I): HA 4.615 4.615 4.886 -0.271 RESID 34 (I): C 175.170 175.170 173.370 1.800 RESID 34 (I): CA 60.680 60.680 58.812 1.868 RESID 34 (I): CB 40.430 40.430 41.030 -0.600 RESID 34 (I): H 8.644 8.644 9.319 -0.675 RESID 35 (S): N 125.340 125.340 125.240 0.100 RESID 35 (S): HA 4.897 4.897 4.851 0.046 RESID 35 (S): C 173.700 173.700 172.853 0.847 RESID 35 (S): CA 56.370 56.370 55.849 0.521 RESID 35 (S): CB 64.510 64.510 62.918 1.592 RESID 35 (S): H 9.413 9.413 9.081 0.332 RESID 36 (P): C 175.420 175.420 177.033 -1.613 RESID 36 (P): CA 64.680 64.680 64.626 0.054 RESID 36 (P): CB 31.770 31.770 31.649 0.121 RESID 37 (D): N 114.040 114.040 117.446 -3.406 RESID 37 (D): HA 4.642 4.642 4.578 0.064 RESID 37 (D): C 173.770 173.770 175.940 -2.170 RESID 37 (D): CA 53.490 53.490 55.355 -1.865 RESID 37 (D): CB 40.490 40.490 40.654 -0.164 RESID 37 (D): H 7.679 7.679 8.163 -0.484 RESID 38 (D): N 116.030 116.030 117.125 -1.095 RESID 38 (D): HA 3.969 3.969 4.230 -0.261 RESID 38 (D): C 172.640 172.640 174.208 -1.568 RESID 38 (D): CA 55.550 55.550 55.329 0.221 RESID 38 (D): CB 36.360 36.360 39.751 -3.391 RESID 38 (D): H 8.368 8.368 7.977 0.391 RESID 39 (L): N 113.820 113.820 119.696 -5.876 RESID 39 (L): HA 5.232 5.232 5.667 -0.435 RESID 39 (L): C 177.910 177.910 174.316 3.594 RESID 39 (L): CA 52.750 52.750 53.521 -0.771 RESID 39 (L): CB 45.250 45.250 45.244 0.006 RESID 39 (L): H 7.086 7.086 7.567 -0.481 RESID 40 (V): N 122.460 122.460 127.467 -5.007 RESID 40 (V): HA 5.035 5.035 5.067 -0.032 RESID 40 (V): C 175.160 175.160 175.049 0.111 RESID 40 (V): CA 62.090 62.090 60.192 1.898 RESID 40 (V): CB 34.410 34.410 34.320 0.090 RESID 40 (V): H 10.020 10.020 9.226 0.794 RESID 41 (S): N 121.400 121.400 119.849 1.551 RESID 41 (S): HA 5.077 5.077 4.803 0.274 RESID 41 (S): C 171.710 171.710 172.681 -0.971 RESID 41 (S): CA 56.500 56.500 57.027 -0.527 RESID 41 (S): CB 66.850 66.850 65.907 0.943 RESID 41 (S): H 8.858 8.858 9.211 -0.353 RESID 42 (G): N 108.790 108.790 107.395 1.395 RESID 42 (G): C 170.990 170.990 171.171 -0.181 RESID 42 (G): CA 47.100 47.100 45.443 1.657 RESID 42 (G): H 7.738 7.738 7.832 -0.094 RESID 43 (E): N 117.740 117.740 118.133 -0.393 RESID 43 (E): HA 5.418 5.418 5.263 0.155 RESID 43 (E): C 175.080 175.080 174.399 0.681 RESID 43 (E): CA 54.470 54.470 54.665 -0.195 RESID 43 (E): CB 34.550 34.550 33.204 1.346 RESID 43 (E): H 8.506 8.506 8.956 -0.450 RESID 44 (I): N 122.500 122.500 123.628 -1.128 RESID 44 (I): HA 5.020 5.020 4.563 0.457 RESID 44 (I): C 174.100 174.100 174.528 -0.428 RESID 44 (I): CA 59.930 59.930 60.532 -0.602 RESID 44 (I): CB 43.270 43.270 39.625 3.645 RESID 44 (I): H 9.355 9.355 9.185 0.170 RESID 45 (I): N 126.970 126.970 129.055 -2.085 RESID 45 (I): HA 4.211 4.211 4.486 -0.275 RESID 45 (I): C 173.920 173.920 173.800 0.120 RESID 45 (I): CA 60.690 60.690 59.495 1.195 RESID 45 (I): CB 41.580 41.580 39.400 2.180 RESID 45 (I): H 9.053 9.053 9.121 -0.068 RESID 46 (A): N 128.540 128.540 130.957 -2.417 RESID 46 (A): HA 4.950 4.950 4.714 0.236 RESID 46 (A): C 173.270 173.270 174.996 -1.726 RESID 46 (A): CA 50.840 50.840 50.111 0.729 RESID 46 (A): CB 21.020 21.020 20.359 0.661 RESID 46 (A): H 8.611 8.611 9.147 -0.536 RESID 47 (A): N 124.920 124.920 126.370 -1.450 RESID 47 (A): HA 5.210 5.210 4.713 0.497 RESID 47 (A): C 173.720 173.720 174.946 -1.226 RESID 47 (A): CA 51.160 51.160 50.194 0.966 RESID 47 (A): CB 24.340 24.340 21.843 2.497 RESID 47 (A): H 9.068 9.068 8.808 0.260 RESID 48 (A): N 120.770 120.770 126.899 -6.129 RESID 48 (A): HA 5.609 5.609 5.573 0.036 RESID 48 (A): C 173.850 173.850 176.649 -2.799 RESID 48 (A): CA 51.160 51.160 49.529 1.631 RESID 48 (A): CB 23.920 23.920 22.418 1.502 RESID 48 (A): H 9.460 9.460 9.133 0.327 RESID 53 (S): C 174.960 174.960 174.938 0.022 RESID 53 (S): CA 61.450 61.450 60.790 0.660 RESID 53 (S): CB 63.490 63.490 63.204 0.286 RESID 54 (K): N 120.010 120.010 117.750 2.260 RESID 54 (K): HA 4.434 4.434 4.225 0.209 RESID 54 (K): C 176.020 176.020 176.998 -0.978 RESID 54 (K): CA 55.670 55.670 56.468 -0.798 RESID 54 (K): CB 32.790 32.790 31.967 0.823 RESID 54 (K): H 8.065 8.065 7.823 0.242 RESID 55 (D): N 121.500 121.500 121.800 -0.300 RESID 55 (D): HA 4.570 4.570 4.606 -0.036 RESID 55 (D): C 176.210 176.210 176.365 -0.155 RESID 55 (D): CA 54.590 54.590 54.892 -0.302 RESID 55 (D): CB 42.120 42.120 41.307 0.813 RESID 55 (D): H 7.342 7.342 7.840 -0.498 RESID 56 (T): N 115.620 115.620 118.861 -3.241 RESID 56 (T): HA 4.351 4.351 4.371 -0.020 RESID 56 (T): C 175.850 175.850 173.757 2.093 RESID 56 (T): CA 61.770 61.770 62.542 -0.772 RESID 56 (T): CB 69.370 69.370 69.666 -0.296 RESID 56 (T): H 8.279 8.279 7.794 0.485 RESID 57 (G): N 109.740 109.740 108.439 1.301 RESID 57 (G): C 171.580 171.580 172.005 -0.425 RESID 57 (G): CA 45.570 45.570 44.347 1.223 RESID 57 (G): H 8.392 8.392 7.396 0.996 RESID 58 (P): HA 4.242 4.242 4.512 -0.270 RESID 58 (P): C 175.250 175.250 175.487 -0.237 RESID 58 (P): CA 63.580 63.580 62.678 0.902 RESID 58 (P): CB 32.650 32.650 32.721 -0.071 RESID 59 (A): N 125.720 125.720 122.544 3.176 RESID 59 (A): HA 4.551 4.551 4.602 -0.051 RESID 59 (A): C 177.290 177.290 177.035 0.255 RESID 59 (A): CA 50.910 50.910 50.881 0.029 RESID 59 (A): CB 21.770 21.770 20.106 1.664 RESID 59 (A): H 8.519 8.519 8.242 0.277 RESID 60 (L): N 121.740 121.740 124.352 -2.612 RESID 60 (L): HA 4.784 4.784 4.476 0.308 RESID 60 (L): C 175.420 175.420 177.069 -1.649 RESID 60 (L): CA 53.280 53.280 53.991 -0.711 RESID 60 (L): CB 42.590 42.590 43.230 -0.639 RESID 60 (L): H 8.363 8.363 8.382 -0.019 RESID 61 (D): N 117.480 117.480 121.336 -3.856 RESID 61 (D): HA 4.559 4.559 4.720 -0.161 RESID 61 (D): C 177.190 177.190 175.882 1.308 RESID 61 (D): CA 53.890 53.890 53.559 0.331 RESID 61 (D): CB 41.170 41.170 41.251 -0.081 RESID 61 (D): H 7.758 7.758 8.776 -1.018 RESID 62 (G): N 109.820 109.820 111.125 -1.305 RESID 62 (G): C 173.360 173.360 172.877 0.483 RESID 62 (G): CA 45.130 45.130 44.291 0.839 RESID 62 (G): H 8.656 8.656 8.107 0.549 RESID 63 (D): N 121.160 121.160 121.934 -0.774 RESID 63 (D): HA 4.502 4.502 5.137 -0.635 RESID 63 (D): C 176.020 176.020 175.902 0.118 RESID 63 (D): CA 55.100 55.100 53.560 1.540 RESID 63 (D): CB 41.720 41.720 41.760 -0.040 RESID 63 (D): H 8.099 8.099 7.566 0.533 RESID 64 (V): N 114.530 114.530 120.175 -5.645 RESID 64 (V): HA 4.441 4.441 4.594 -0.153 RESID 64 (V): C 175.410 175.410 174.610 0.800 RESID 64 (V): CA 57.510 57.510 58.099 -0.589 RESID 64 (V): CB 33.800 33.800 32.928 0.872 RESID 64 (V): H 7.721 7.721 8.621 -0.900 RESID 65 (P): HA 4.475 4.475 4.307 0.168 RESID 66 (F): N 113.770 113.770 112.240 1.530 RESID 66 (F): HA 5.285 5.285 4.962 0.323 RESID 66 (F): H 5.717 5.717 7.130 -1.413 RESID 67 (S): N 116.550 116.550 118.229 -1.679 RESID 67 (S): HA 4.037 4.037 4.073 -0.036 RESID 67 (S): C 175.300 175.300 176.325 -1.025 RESID 67 (S): CA 63.030 63.030 62.222 0.808 RESID 67 (S): H 7.521 7.521 7.784 -0.263 RESID 68 (Q): N 120.360 120.360 118.066 2.294 RESID 68 (Q): HA 4.421 4.421 4.288 0.133 RESID 68 (Q): C 177.110 177.110 176.294 0.816 RESID 68 (Q): CA 58.130 58.130 57.737 0.393 RESID 68 (Q): CB 27.340 27.340 27.551 -0.211 RESID 68 (Q): H 9.197 9.197 8.552 0.645 RESID 69 (K): N 118.620 118.620 117.402 1.218 RESID 69 (K): HA 4.598 4.598 4.565 0.033 RESID 69 (K): C 175.180 175.180 174.928 0.252 RESID 69 (K): CA 57.480 57.480 55.822 1.658 RESID 69 (K): CB 34.170 34.170 34.330 -0.160 RESID 69 (K): H 8.465 8.465 8.280 0.185 RESID 70 (V): N 117.230 117.230 120.274 -3.044 RESID 70 (V): HA 4.979 4.979 4.735 0.244 RESID 70 (V): C 173.500 173.500 174.027 -0.527 RESID 70 (V): CA 60.820 60.820 60.214 0.606 RESID 70 (V): CB 35.320 35.320 34.348 0.972 RESID 70 (V): H 7.585 7.585 7.578 0.007 RESID 71 (A): N 129.280 129.280 133.330 -4.050 RESID 71 (A): HA 4.936 4.936 4.813 0.123 RESID 71 (A): C 177.020 177.020 175.513 1.507 RESID 71 (A): CA 51.320 51.320 50.602 0.718 RESID 71 (A): CB 21.190 21.190 20.741 0.449 RESID 71 (A): H 9.009 9.009 9.220 -0.211 RESID 72 (V): N 127.330 127.330 124.905 2.425 RESID 72 (V): HA 5.163 5.163 5.107 0.056 RESID 72 (V): C 175.860 175.860 175.109 0.751 RESID 72 (V): CA 61.880 61.880 60.660 1.220 RESID 72 (V): CB 33.630 33.630 34.114 -0.484 RESID 72 (V): H 9.082 9.082 8.542 0.540 RESID 73 (S): N 122.040 122.040 123.333 -1.293 RESID 73 (S): HA 4.951 4.951 4.880 0.071 RESID 73 (S): C 173.460 173.460 172.352 1.108 RESID 73 (S): CA 57.220 57.220 56.942 0.278 RESID 73 (S): CB 66.700 66.700 66.332 0.368 RESID 73 (S): H 9.520 9.520 9.148 0.372 RESID 74 (N): N 119.030 119.030 118.974 0.056 RESID 74 (N): HA 5.005 5.005 4.928 0.077 RESID 74 (N): C 174.040 174.040 174.340 -0.300 RESID 74 (N): CA 54.590 54.590 52.882 1.708 RESID 74 (N): CB 39.580 39.580 39.440 0.140 RESID 74 (N): H 8.713 8.713 8.511 0.202 RESID 75 (Y): N 124.580 124.580 121.137 3.443 RESID 75 (Y): HA 4.582 4.582 4.630 -0.048 RESID 75 (Y): C 173.570 173.570 173.673 -0.103 RESID 75 (Y): CA 57.480 57.480 57.624 -0.144 RESID 75 (Y): CB 42.490 42.490 41.184 1.306 RESID 75 (Y): H 8.409 8.409 9.141 -0.732 RESID 76 (D): N 128.860 128.860 129.680 -0.820 RESID 76 (D): HA 5.093 5.093 5.220 -0.127 RESID 76 (D): C 174.750 174.750 174.399 0.351 RESID 76 (D): CA 53.420 53.420 53.283 0.137 RESID 76 (D): CB 41.880 41.880 42.255 -0.375 RESID 76 (D): H 8.057 8.057 8.294 -0.237 RESID 77 (S): N 117.800 117.800 120.280 -2.480 RESID 77 (S): HA 4.373 4.373 4.474 -0.101 RESID 77 (S): C 174.680 174.680 173.335 1.345 RESID 77 (S): CA 58.980 58.980 58.282 0.698 RESID 77 (S): CB 65.220 65.220 63.980 1.240 RESID 77 (S): H 7.594 7.594 7.921 -0.327 RESID 78 (D): N 123.410 123.410 122.609 0.801 RESID 78 (D): HA 4.347 4.347 4.450 -0.103 RESID 78 (D): C 174.720 174.720 175.679 -0.959 RESID 78 (D): CA 55.970 55.970 55.585 0.385 RESID 78 (D): CB 40.190 40.190 40.220 -0.030 RESID 78 (D): H 9.089 9.089 8.974 0.115 RESID 79 (G): N 105.240 105.240 102.013 3.227 RESID 79 (G): C 173.930 173.930 173.904 0.026 RESID 79 (G): CA 45.420 45.420 45.172 0.248 RESID 79 (G): H 8.631 8.631 8.245 0.386 RESID 80 (Y): N 118.850 118.850 119.357 -0.507 RESID 80 (Y): HA 4.408 4.408 4.985 -0.577 RESID 80 (Y): C 175.200 175.200 174.964 0.236 RESID 80 (Y): CA 58.260 58.260 58.006 0.254 RESID 80 (Y): CB 40.730 40.730 41.534 -0.804 RESID 80 (Y): H 8.228 8.228 7.871 0.357 RESID 81 (V): N 114.830 114.830 113.595 1.235 RESID 81 (V): HA 5.346 5.346 5.571 -0.225 RESID 81 (V): C 175.580 175.580 175.167 0.413 RESID 81 (V): CA 59.310 59.310 59.532 -0.222 RESID 81 (V): CB 35.590 35.590 34.995 0.596 RESID 81 (V): H 9.058 9.058 9.163 -0.105 RESID 82 (G): N 110.680 110.680 113.052 -2.372 RESID 82 (G): C 174.230 174.230 172.359 1.871 RESID 82 (G): CA 46.930 46.930 45.556 1.374 RESID 82 (G): H 8.439 8.439 9.231 -0.792 RESID 83 (S): N 122.560 122.560 115.302 7.258 RESID 83 (S): HA 5.473 5.473 5.386 0.087 RESID 83 (S): C 169.920 169.920 173.031 -3.111 RESID 83 (S): CA 58.130 58.130 56.638 1.492 RESID 83 (S): CB 67.720 67.720 66.505 1.215 RESID 83 (S): H 9.289 9.289 8.922 0.367 RESID 84 (Q): N 121.660 121.660 118.980 2.680 RESID 84 (Q): HA 5.439 5.439 5.598 -0.159 RESID 84 (Q): C 173.290 173.290 173.745 -0.455 RESID 84 (Q): CA 53.350 53.350 53.852 -0.502 RESID 84 (Q): CB 32.750 32.750 33.438 -0.688 RESID 84 (Q): H 9.227 9.227 9.205 0.022 RESID 85 (A): N 125.650 125.650 125.543 0.107 RESID 85 (A): HA 5.647 5.647 5.173 0.474 RESID 85 (A): C 175.950 175.950 175.075 0.875 RESID 85 (A): CA 50.070 50.070 50.768 -0.698 RESID 85 (A): CB 23.150 23.150 21.607 1.544 RESID 85 (A): H 9.565 9.565 9.247 0.318 RESID 86 (V): N 120.460 120.460 126.291 -5.831 RESID 86 (V): HA 4.892 4.892 4.748 0.144 RESID 86 (V): C 175.330 175.330 174.660 0.670 RESID 86 (V): CA 61.020 61.020 61.849 -0.829 RESID 86 (V): CB 34.580 34.580 32.936 1.644 RESID 86 (V): H 8.831 8.831 9.158 -0.327 RESID 87 (F): N 122.820 122.820 125.725 -2.905 RESID 87 (F): HA 6.118 6.118 5.894 0.224 RESID 87 (F): C 174.680 174.680 174.106 0.574 RESID 87 (F): CA 54.270 54.270 54.763 -0.493 RESID 87 (F): CB 42.700 42.700 43.208 -0.508 RESID 87 (F): H 8.367 8.367 9.073 -0.706 RESID 88 (S): N 114.380 114.380 114.753 -0.373 RESID 88 (S): HA 4.943 4.943 4.582 0.361 RESID 88 (S): C 172.100 172.100 173.720 -1.620 RESID 88 (S): CA 57.410 57.410 57.254 0.156 RESID 88 (S): CB 66.090 66.090 66.033 0.057 RESID 88 (S): H 8.317 8.317 8.890 -0.573 RESID 89 (D): N 120.080 120.080 118.857 1.223 RESID 89 (D): HA 4.026 4.026 4.335 -0.309 RESID 89 (D): C 175.650 175.650 175.170 0.480 RESID 89 (D): CA 56.040 56.040 55.289 0.751 RESID 89 (D): CB 38.980 38.980 40.325 -1.345 RESID 89 (D): H 8.373 8.373 8.603 -0.230 RESID 90 (L): N 120.920 120.920 116.735 4.185 RESID 90 (L): HA 4.327 4.327 4.743 -0.416 RESID 90 (L): C 177.990 177.990 177.419 0.571 RESID 90 (L): CA 55.910 55.910 54.117 1.793 RESID 90 (L): CB 42.610 42.610 44.227 -1.617 RESID 90 (L): H 9.440 9.440 8.165 1.275 RESID 91 (T): N 110.970 110.970 112.060 -1.090 RESID 91 (T): HA 4.652 4.652 5.357 -0.705 RESID 91 (T): C 176.640 176.640 175.562 1.078 RESID 91 (T): CA 60.620 60.620 59.522 1.098 RESID 91 (T): CB 70.760 70.760 71.700 -0.940 RESID 91 (T): H 8.745 8.745 8.814 -0.069 RESID 92 (F): N 119.220 119.220 122.546 -3.326 RESID 92 (F): HA 4.320 4.320 4.178 0.142 RESID 92 (F): C 178.830 178.830 176.152 2.678 RESID 92 (F): CA 58.200 58.200 61.050 -2.850 RESID 92 (F): CB 36.020 36.020 39.304 -3.284 RESID 92 (F): H 9.378 9.378 9.050 0.328 RESID 93 (A): N 118.700 118.700 119.908 -1.208 RESID 93 (A): HA 4.234 4.234 3.914 0.320 RESID 93 (A): C 179.900 179.900 178.139 1.761 RESID 93 (A): CA 54.270 54.270 54.151 0.118 RESID 93 (A): CB 19.170 19.170 18.527 0.643 RESID 93 (A): H 8.036 8.036 8.526 -0.490 RESID 94 (E): N 118.280 118.280 118.409 -0.129 RESID 94 (E): HA 3.966 3.966 3.955 0.011 RESID 94 (E): C 177.370 177.370 178.118 -0.748 RESID 94 (E): CA 58.000 58.000 57.325 0.675 RESID 94 (E): CB 30.250 30.250 29.110 1.141 RESID 94 (E): H 7.455 7.455 7.562 -0.107 RESID 95 (L): N 117.740 117.740 121.891 -4.151 RESID 95 (L): HA 3.840 3.840 3.971 -0.131 RESID 95 (L): C 177.290 177.290 175.233 2.057 RESID 95 (L): CA 59.900 59.900 59.867 0.033 RESID 95 (L): H 7.121 7.121 7.195 -0.074 RESID 96 (P): C 179.870 179.870 179.405 0.465 RESID 96 (P): CA 65.800 65.800 65.394 0.406 RESID 96 (P): CB 31.600 31.600 31.394 0.206 RESID 97 (Q): N 114.090 114.090 117.649 -3.559 RESID 97 (Q): HA 4.187 4.187 4.108 0.079 RESID 97 (Q): C 177.900 177.900 178.757 -0.857 RESID 97 (Q): CA 57.670 57.670 58.765 -1.095 RESID 97 (Q): CB 29.000 29.000 28.671 0.329 RESID 97 (Q): H 7.787 7.787 7.981 -0.194 RESID 98 (L): N 119.820 119.820 116.322 3.498 RESID 98 (L): HA 3.915 3.915 4.620 -0.705 RESID 98 (L): C 178.030 178.030 177.524 0.506 RESID 98 (L): CA 57.670 57.670 56.706 0.964 RESID 98 (L): CB 42.440 42.440 40.987 1.453 RESID 98 (L): H 8.086 8.086 8.145 -0.059 RESID 99 (A): N 118.210 118.210 121.616 -3.406 RESID 99 (A): HA 3.807 3.807 4.042 -0.235 RESID 99 (A): C 177.090 177.090 179.298 -2.208 RESID 99 (A): CA 54.730 54.730 54.701 0.029 RESID 99 (A): CB 18.400 18.400 18.037 0.363 RESID 99 (A): H 7.349 7.349 7.836 -0.487 RESID 100 (N): N 112.410 112.410 117.419 -5.009 RESID 100 (N): HA 4.374 4.374 4.429 -0.055 RESID 100 (N): C 176.240 176.240 177.333 -1.093 RESID 100 (N): CA 54.270 54.270 56.349 -2.079 RESID 100 (N): CB 38.620 38.620 38.416 0.204 RESID 100 (N): H 7.443 7.443 7.589 -0.146 RESID 101 (M): N 115.650 115.650 118.690 -3.040 RESID 101 (M): HA 3.738 3.738 4.008 -0.270 RESID 101 (M): C 176.070 176.070 179.181 -3.111 RESID 101 (M): CA 59.510 59.510 59.245 0.265 RESID 101 (M): CB 35.170 35.170 32.617 2.553 RESID 101 (M): H 7.733 7.733 7.681 0.052 RESID 102 (N): N 114.600 114.600 117.295 -2.695 RESID 102 (N): HA 4.832 4.832 4.384 0.448 RESID 102 (N): C 174.870 174.870 177.257 -2.387 RESID 102 (N): CA 53.610 53.610 56.204 -2.594 RESID 102 (N): CB 42.930 42.930 38.655 4.275 RESID 102 (N): H 7.189 7.189 8.133 -0.944 RESID 103 (S): C 175.690 175.690 176.330 -0.640 RESID 103 (S): CA 61.540 61.540 61.387 0.153 RESID 103 (S): CB 63.350 63.350 62.803 0.547 RESID 104 (D): N 121.490 121.490 123.493 -2.003 RESID 104 (D): HA 4.750 4.750 4.451 0.299 RESID 104 (D): C 176.290 176.290 176.898 -0.608 RESID 104 (D): CA 56.560 56.560 56.511 0.049 RESID 104 (D): CB 41.330 41.330 40.892 0.438 RESID 104 (D): H 8.761 8.761 7.906 0.855 RESID 105 (A): N 121.330 121.330 119.056 2.274 RESID 105 (A): HA 4.352 4.352 4.496 -0.144 RESID 105 (A): C 175.950 175.950 177.057 -1.107 RESID 105 (A): CA 51.970 51.970 52.388 -0.418 RESID 105 (A): CB 18.890 18.890 20.001 -1.111 RESID 105 (A): H 7.847 7.847 7.764 0.083 RESID 106 (A): N 120.580 120.580 121.760 -1.180 RESID 106 (A): HA 4.117 4.117 4.618 -0.501 RESID 106 (A): C 178.440 178.440 178.134 0.306 RESID 106 (A): CA 54.460 54.460 52.048 2.412 RESID 106 (A): CB 19.200 19.200 20.479 -1.279 RESID 106 (A): H 7.183 7.183 7.362 -0.179 RESID 107 (G): N 106.130 106.130 107.459 -1.329 RESID 107 (G): C 174.310 174.310 173.458 0.852 RESID 107 (G): CA 45.750 45.750 45.371 0.379 RESID 107 (G): H 8.554 8.554 8.352 0.202 RESID 108 (V): N 121.330 121.330 114.599 6.731 RESID 108 (V): HA 4.525 4.525 4.790 -0.265 RESID 108 (V): C 174.360 174.360 173.798 0.562 RESID 108 (V): CA 61.740 61.740 58.748 2.992 RESID 108 (V): CB 32.950 32.950 34.936 -1.986 RESID 108 (V): H 7.806 7.806 7.270 0.536 RESID 109 (N): N 124.120 124.120 117.042 7.078 RESID 109 (N): HA 4.991 4.991 4.868 0.123 RESID 109 (N): C 172.880 172.880 173.288 -0.408 RESID 109 (N): CA 52.830 52.830 51.821 1.009 RESID 109 (N): CB 42.690 42.690 41.400 1.290 RESID 109 (N): H 8.617 8.617 8.669 -0.052 RESID 110 (L): N 124.250 124.250 123.070 1.180 RESID 110 (L): HA 4.768 4.768 4.443 0.325 RESID 110 (L): C 173.470 173.470 175.895 -2.425 RESID 110 (L): CA 54.990 54.990 54.632 0.358 RESID 110 (L): CB 45.600 45.600 43.327 2.273 RESID 110 (L): H 7.885 7.885 8.475 -0.590 RESID 111 (S): N 116.380 116.380 122.085 -5.705 RESID 111 (S): HA 4.711 4.711 4.898 -0.187 RESID 111 (S): C 172.350 172.350 172.645 -0.295 RESID 111 (S): CA 56.890 56.890 57.553 -0.663 RESID 111 (S): CB 66.410 66.410 63.549 2.861 RESID 111 (S): H 8.681 8.681 8.772 -0.091 RESID 112 (L): N 125.080 125.080 122.453 2.627 RESID 112 (L): HA 5.078 5.078 5.405 -0.327 RESID 112 (L): C 174.950 174.950 175.410 -0.460 RESID 112 (L): CA 53.480 53.480 53.755 -0.275 RESID 112 (L): CB 46.060 46.060 45.885 0.175 RESID 112 (L): H 8.482 8.482 8.440 0.042 RESID 113 (R): N 119.310 119.310 119.427 -0.117 RESID 113 (R): HA 4.835 4.835 4.812 0.023 RESID 113 (R): C 173.170 173.170 173.943 -0.773 RESID 113 (R): CA 54.530 54.530 54.802 -0.272 RESID 113 (R): CB 34.090 34.090 35.245 -1.155 RESID 113 (R): H 8.471 8.471 9.125 -0.654 RESID 114 (R): N 122.950 122.950 122.111 0.839 RESID 114 (R): HA 5.274 5.274 4.719 0.555 RESID 114 (R): C 175.810 175.810 175.090 0.720 RESID 114 (R): CA 54.660 54.660 55.400 -0.740 RESID 114 (R): CB 32.870 32.870 31.917 0.953 RESID 114 (R): H 8.976 8.976 8.852 0.124 RESID 115 (N): N 126.960 126.960 125.489 1.471 RESID 115 (N): HA 4.912 4.912 4.881 0.031 RESID 115 (N): C 175.230 175.230 175.058 0.172 RESID 115 (N): CA 51.910 51.910 51.934 -0.024 RESID 115 (N): CB 39.970 39.970 39.909 0.061 RESID 115 (N): H 9.446 9.446 9.044 0.402 RESID 116 (G): N 116.850 116.850 116.093 0.757 RESID 116 (G): H 9.171 9.171 8.685 0.486 RESID 117 (N): N 125.360 125.360 121.764 3.596 RESID 117 (N): HA 4.425 4.425 4.806 -0.381 RESID 117 (N): C 172.050 172.050 173.891 -1.841 RESID 117 (N): CA 53.090 53.090 52.354 0.736 RESID 117 (N): CB 38.690 38.690 40.498 -1.808 RESID 117 (N): H 8.802 8.802 8.207 0.595 RESID 118 (I): N 118.420 118.420 116.450 1.970 RESID 118 (I): HA 4.613 4.613 4.402 0.211 RESID 118 (I): C 174.560 174.560 173.389 1.171 RESID 118 (I): CA 60.160 60.160 60.005 0.154 RESID 118 (I): CB 40.180 40.180 40.427 -0.247 RESID 118 (I): H 7.661 7.661 7.925 -0.264 RESID 119 (V): N 127.270 127.270 124.601 2.669 RESID 119 (V): HA 4.778 4.778 4.480 0.298 RESID 119 (V): C 174.400 174.400 175.185 -0.785 RESID 119 (V): CA 62.130 62.130 60.866 1.264 RESID 119 (V): CB 34.290 34.290 33.280 1.010 RESID 119 (V): H 8.921 8.921 8.622 0.299 RESID 120 (I): N 125.190 125.190 121.842 3.348 RESID 120 (I): HA 4.642 4.642 4.761 -0.119 RESID 120 (I): C 174.760 174.760 173.503 1.257 RESID 120 (I): CA 61.080 61.080 59.393 1.687 RESID 120 (I): CB 42.340 42.340 40.553 1.788 RESID 120 (I): H 8.966 8.966 9.217 -0.251 RESID 121 (L): N 130.790 130.790 126.894 3.896 RESID 121 (L): HA 5.255 5.255 5.065 0.190 RESID 121 (L): C 175.620 175.620 174.449 1.171 RESID 121 (L): CA 53.870 53.870 53.625 0.245 RESID 121 (L): CB 45.380 45.380 45.474 -0.094 RESID 121 (L): H 9.469 9.469 8.910 0.559 RESID 122 (E): N 127.240 127.240 126.575 0.665 RESID 122 (E): HA 5.065 5.065 5.488 -0.423 RESID 122 (E): C 175.150 175.150 175.054 0.096 RESID 122 (E): CA 55.380 55.380 54.572 0.808 RESID 122 (E): CB 33.820 33.820 34.085 -0.265 RESID 122 (E): H 8.737 8.737 9.178 -0.441 RESID 123 (G): N 110.660 110.660 112.812 -2.152 RESID 123 (G): C 172.210 172.210 172.749 -0.539 RESID 123 (G): CA 45.360 45.360 43.723 1.637 RESID 123 (G): H 8.926 8.926 9.169 -0.243 RESID 124 (R): N 122.760 122.760 119.886 2.874 RESID 124 (R): HA 4.971 4.971 4.594 0.377 RESID 124 (R): C 173.450 173.450 174.020 -0.570 RESID 124 (R): CA 55.640 55.640 55.046 0.594 RESID 124 (R): CB 34.020 34.020 34.188 -0.168 RESID 124 (R): H 8.960 8.960 8.936 0.024 RESID 125 (A): N 125.310 125.310 126.523 -1.213 RESID 125 (A): HA 4.802 4.802 4.658 0.144 RESID 125 (A): C 174.180 174.180 174.778 -0.598 RESID 125 (A): CA 51.060 51.060 50.763 0.298 RESID 125 (A): CB 22.120 22.120 21.695 0.426 RESID 125 (A): H 8.798 8.798 8.993 -0.195 RESID 126 (D): N 122.090 122.090 126.428 -4.338 RESID 126 (D): HA 4.685 4.685 4.838 -0.153 RESID 126 (D): C 175.550 175.550 175.554 -0.004 RESID 126 (D): CA 53.550 53.550 53.215 0.335 RESID 126 (D): CB 40.850 40.850 41.405 -0.555 RESID 126 (D): H 8.538 8.538 8.844 -0.306 RESID 127 (L): N 126.040 126.040 126.930 -0.890 RESID 127 (L): HA 4.715 4.715 4.769 -0.054 RESID 127 (L): C 179.010 179.010 177.990 1.020 RESID 127 (L): CA 54.920 54.920 53.323 1.597 RESID 127 (L): CB 40.180 40.180 40.392 -0.212 RESID 127 (L): H 7.633 7.633 8.094 -0.461 RESID 128 (T): N 117.300 117.300 115.173 2.127 RESID 128 (T): HA 3.431 3.431 4.114 -0.683 RESID 128 (T): C 176.060 176.060 176.945 -0.885 RESID 128 (T): CA 66.910 66.910 66.416 0.494 RESID 128 (T): CB 69.320 69.320 68.143 1.177 RESID 128 (T): H 8.946 8.946 8.139 0.807 RESID 129 (S): N 114.130 114.130 117.796 -3.666 RESID 129 (S): HA 4.438 4.438 4.381 0.057 RESID 129 (S): C 173.830 173.830 174.486 -0.656 RESID 129 (S): CA 58.980 58.980 59.265 -0.285 RESID 129 (S): CB 63.840 63.840 63.596 0.244 RESID 129 (S): H 8.562 8.562 8.156 0.406 RESID 130 (V): N 122.310 122.310 120.945 1.365 RESID 130 (V): HA 4.022 4.022 3.883 0.139 RESID 130 (V): C 175.000 175.000 176.440 -1.440 RESID 130 (V): CA 62.590 62.590 62.984 -0.394 RESID 130 (V): CB 31.930 31.930 30.694 1.236 RESID 130 (V): H 7.425 7.425 7.775 -0.350 RESID 133 (P): C 177.250 177.250 176.772 0.478 RESID 133 (P): CA 64.420 64.420 64.800 -0.380 RESID 133 (P): CB 32.260 32.260 32.114 0.146 RESID 134 (D): N 117.360 117.360 118.898 -1.538 RESID 134 (D): HA 4.846 4.846 4.760 0.086 RESID 134 (D): C 175.760 175.760 174.700 1.060 RESID 134 (D): CA 53.940 53.940 53.072 0.868 RESID 134 (D): CB 41.870 41.870 41.470 0.400 RESID 134 (D): H 8.348 8.348 8.860 -0.512 RESID 135 (A): N 123.540 123.540 121.761 1.779 RESID 135 (A): HA 4.283 4.283 4.462 -0.179 RESID 135 (A): C 176.200 176.200 175.679 0.521 RESID 135 (A): CA 54.270 54.270 51.988 2.282 RESID 135 (A): CB 19.890 19.890 20.491 -0.601 RESID 135 (A): H 7.338 7.338 7.243 0.095 RESID 136 (D): N 124.730 124.730 121.170 3.560 RESID 136 (D): HA 4.669 4.669 5.107 -0.438 RESID 136 (D): C 173.480 173.480 174.753 -1.273 RESID 136 (D): CA 53.220 53.220 53.613 -0.393 RESID 136 (D): CB 42.540 42.540 45.463 -2.923 RESID 136 (D): H 8.066 8.066 7.957 0.109 RESID 137 (V): N 125.150 125.150 122.368 2.782 RESID 137 (V): HA 5.207 5.207 4.790 0.417 RESID 137 (V): C 174.550 174.550 174.245 0.305 RESID 137 (V): CA 61.020 61.020 61.046 -0.026 RESID 137 (V): CB 33.350 33.350 33.370 -0.020 RESID 137 (V): H 8.764 8.764 8.827 -0.063 RESID 138 (E): N 126.880 126.880 127.615 -0.735 RESID 138 (E): HA 5.424 5.424 5.500 -0.076 RESID 138 (E): C 173.470 173.470 174.660 -1.190 RESID 138 (E): CA 55.250 55.250 54.443 0.807 RESID 138 (E): CB 36.250 36.250 33.325 2.925 RESID 138 (E): H 8.521 8.521 9.370 -0.849 RESID 139 (L): N 126.920 126.920 128.104 -1.184 RESID 139 (L): HA 5.597 5.597 5.277 0.320 RESID 139 (L): C 174.620 174.620 175.138 -0.518 RESID 139 (L): CA 53.480 53.480 53.485 -0.005 RESID 139 (L): CB 46.330 46.330 45.336 0.994 RESID 139 (L): H 8.917 8.917 9.264 -0.347 RESID 140 (T): N 124.170 124.170 123.629 0.541 RESID 140 (T): HA 5.452 5.452 5.136 0.316 RESID 140 (T): C 173.350 173.350 173.386 -0.036 RESID 140 (T): CA 62.520 62.520 61.828 0.692 RESID 140 (T): CB 71.080 71.080 70.369 0.711 RESID 140 (T): H 9.026 9.026 9.439 -0.413 RESID 141 (V): N 126.100 126.100 127.934 -1.834 RESID 141 (V): HA 4.803 4.803 5.404 -0.601 RESID 141 (V): C 172.450 172.450 173.814 -1.364 RESID 141 (V): CA 61.150 61.150 60.406 0.744 RESID 141 (V): CB 35.100 35.100 34.889 0.211 RESID 141 (V): H 9.670 9.670 9.445 0.225 RESID 142 (A): N 129.650 129.650 129.896 -0.246 RESID 142 (A): HA 5.301 5.301 4.948 0.353 RESID 142 (A): C 175.870 175.870 175.647 0.223 RESID 142 (A): CA 50.470 50.470 49.762 0.708 RESID 142 (A): CB 21.710 21.710 21.604 0.106 RESID 142 (A): H 8.770 8.770 9.115 -0.345 RESID 143 (F): N 120.760 120.760 118.319 2.441 RESID 143 (F): HA 4.665 4.665 5.561 -0.896 RESID 143 (F): C 174.760 174.760 173.850 0.910 RESID 143 (F): CA 56.490 56.490 53.918 2.572 RESID 143 (F): CB 41.260 41.260 41.852 -0.592 RESID 143 (F): H 9.313 9.313 8.868 0.445 RESID 144 (P): HA 4.607 4.607 4.590 0.017 RESID 144 (P): C 174.230 174.230 175.643 -1.413 RESID 144 (P): CA 63.440 63.440 63.150 0.290 RESID 144 (P): CB 30.500 30.500 29.619 0.881 RESID 145 (A): N 119.630 119.630 123.770 -4.140 RESID 145 (A): HA 4.407 4.407 4.694 -0.287 RESID 145 (A): C 174.040 174.040 175.518 -1.478 RESID 145 (A): CA 50.400 50.400 51.779 -1.379 RESID 145 (A): CB 23.810 23.810 20.944 2.866 RESID 145 (A): H 7.234 7.234 8.605 -1.371 RESID 146 (A): N 117.290 117.290 121.756 -4.466 RESID 146 (A): HA 3.677 3.677 4.968 -1.291 RESID 146 (A): C 177.360 177.360 175.062 2.298 RESID 146 (A): CA 53.220 53.220 52.457 0.763 RESID 146 (A): CB 18.670 18.670 21.016 -2.346 RESID 146 (A): H 8.190 8.190 8.276 -0.086 RESID 147 (V): N 120.660 120.660 123.117 -2.457 RESID 147 (V): HA 3.971 3.971 4.118 -0.147 RESID 147 (V): C 177.840 177.840 176.142 1.698 RESID 147 (V): CA 62.520 62.520 61.910 0.610 RESID 147 (V): CB 32.600 32.600 33.752 -1.152 RESID 147 (V): H 8.153 8.153 8.940 -0.787 RESID 148 (T): N 121.820 121.820 121.033 0.787 RESID 148 (T): HA 4.250 4.250 4.399 -0.149 RESID 148 (T): C 175.570 175.570 175.196 0.374 RESID 148 (T): CA 63.110 63.110 62.384 0.726 RESID 148 (T): CB 68.780 68.780 69.499 -0.719 RESID 148 (T): H 9.060 9.060 8.851 0.209 RESID 149 (S): N 114.900 114.900 116.703 -1.803 RESID 149 (S): HA 4.604 4.604 4.830 -0.226 RESID 149 (S): C 172.740 172.740 172.160 0.580 RESID 149 (S): CA 57.670 57.670 58.388 -0.718 RESID 149 (S): CB 65.060 65.060 66.177 -1.117 RESID 149 (S): H 7.277 7.277 7.983 -0.706 RESID 150 (T): N 117.480 117.480 116.410 1.070 RESID 150 (T): HA 5.180 5.180 4.671 0.509 RESID 150 (T): C 171.280 171.280 172.990 -1.710 RESID 150 (T): CA 60.880 60.880 60.361 0.519 RESID 150 (T): CB 68.780 68.780 70.314 -1.534 RESID 150 (T): H 8.391 8.391 8.287 0.104 RESID 151 (N): N 122.630 122.630 123.659 -1.029 RESID 151 (N): HA 5.208 5.208 5.107 0.101 RESID 151 (N): C 176.840 176.840 174.108 2.732 RESID 151 (N): CA 52.370 52.370 52.287 0.083 RESID 151 (N): CB 38.760 38.760 39.723 -0.963 RESID 151 (N): H 8.258 8.258 9.001 -0.743 RESID 152 (G): N 112.460 112.460 111.499 0.961 RESID 152 (G): C 171.530 171.530 172.293 -0.763 RESID 152 (G): CA 42.610 42.610 45.665 -3.055 RESID 152 (G): H 8.936 8.936 8.046 0.890 RESID 153 (D): N 118.450 118.450 123.155 -4.705 RESID 153 (D): HA 4.641 4.641 4.847 -0.206 RESID 153 (D): C 175.820 175.820 175.130 0.690 RESID 153 (D): CA 53.480 53.480 51.776 1.704 RESID 153 (D): CB 41.800 41.800 42.154 -0.354 RESID 153 (D): H 8.152 8.152 8.003 0.149 RESID 154 (R): N 125.660 125.660 124.965 0.695 RESID 154 (R): HA 4.671 4.671 4.196 0.475 RESID 154 (R): C 176.270 176.270 175.603 0.667 RESID 154 (R): CA 55.970 55.970 56.017 -0.047 RESID 154 (R): CB 29.290 29.290 29.495 -0.205 RESID 154 (R): H 8.461 8.461 8.495 -0.034 RESID 155 (I): N 126.290 126.290 125.636 0.654 RESID 155 (I): HA 4.029 4.029 4.033 -0.004 RESID 155 (I): C 176.730 176.730 176.754 -0.024 RESID 155 (I): CA 63.310 63.310 62.622 0.688 RESID 155 (I): CB 37.940 37.940 38.179 -0.239 RESID 155 (I): H 8.199 8.199 8.351 -0.152 RESID 156 (E): N 119.650 119.650 117.963 1.687 RESID 156 (E): HA 4.663 4.663 4.686 -0.023 RESID 156 (E): C 174.910 174.910 174.921 -0.011 RESID 156 (E): CA 54.460 54.460 53.152 1.308 RESID 156 (E): CB 31.790 31.790 30.898 0.892 RESID 156 (E): H 8.380 8.380 8.012 0.368 RESID 157 (P): HA 4.120 4.120 4.366 -0.246 RESID 157 (P): C 177.710 177.710 176.297 1.413 RESID 157 (P): CA 66.910 66.910 64.651 2.259 RESID 157 (P): CB 31.380 31.380 31.703 -0.323 RESID 158 (E): N 112.170 112.170 114.416 -2.246 RESID 158 (E): HA 4.541 4.541 4.476 0.065 RESID 158 (E): C 174.890 174.890 174.278 0.612 RESID 158 (E): CA 57.080 57.080 55.713 1.367 RESID 158 (E): CB 30.370 30.370 30.708 -0.338 RESID 158 (E): H 8.514 8.514 8.679 -0.165 RESID 159 (V): N 118.090 118.090 119.819 -1.729 RESID 159 (V): HA 5.244 5.244 4.604 0.640 RESID 159 (V): C 174.260 174.260 173.709 0.551 RESID 159 (V): CA 61.870 61.870 61.136 0.734 RESID 159 (V): CB 35.240 35.240 34.833 0.407 RESID 159 (V): H 7.489 7.489 7.298 0.191 RESID 160 (V): N 124.000 124.000 126.339 -2.339 RESID 160 (V): HA 4.897 4.897 4.406 0.491 RESID 160 (V): C 172.900 172.900 173.218 -0.318 RESID 160 (V): CA 59.050 59.050 59.956 -0.906 RESID 160 (V): CB 35.040 35.040 35.428 -0.388 RESID 160 (V): H 9.061 9.061 8.901 0.160 RESID 161 (Q): N 124.850 124.850 123.127 1.723 RESID 161 (Q): HA 5.669 5.669 5.176 0.493 RESID 161 (Q): C 174.090 174.090 173.670 0.420 RESID 161 (Q): CA 53.870 53.870 53.440 0.430 RESID 161 (Q): CB 36.590 36.590 32.733 3.857 RESID 161 (Q): H 8.729 8.729 8.515 0.214 RESID 162 (W): N 125.290 125.290 126.480 -1.190 RESID 162 (W): HA 4.932 4.932 5.036 -0.104 RESID 162 (W): C 174.970 174.970 175.041 -0.071 RESID 162 (W): CA 58.980 58.980 56.028 2.952 RESID 162 (W): CB 33.210 33.210 32.218 0.992 RESID 162 (W): H 9.737 9.737 9.489 0.248 RESID 163 (K): N 124.450 124.450 124.580 -0.130 RESID 163 (K): HA 4.949 4.949 4.889 0.060 RESID 163 (K): C 176.600 176.600 175.350 1.250 RESID 163 (K): CA 55.380 55.380 55.523 -0.143 RESID 163 (K): CB 32.200 32.200 32.443 -0.243 RESID 163 (K): H 8.607 8.607 8.608 -0.001 RESID 164 (L): N 126.720 126.720 126.876 -0.156 RESID 164 (L): HA 4.412 4.412 4.706 -0.294 RESID 164 (L): C 176.240 176.240 175.956 0.284 RESID 164 (L): CA 55.710 55.710 54.034 1.676 RESID 164 (L): CB 42.070 42.070 43.977 -1.907 RESID 164 (L): H 8.421 8.421 9.052 -0.631 RESID 165 (K): N 124.100 124.100 122.523 1.577 RESID 165 (K): HA 4.567 4.567 4.873 -0.306 RESID 165 (K): C 174.700 174.700 174.557 0.143 RESID 165 (K): CA 54.140 54.140 53.153 0.987 RESID 165 (K): CB 33.070 33.070 34.644 -1.574 RESID 165 (K): H 8.478 8.478 8.504 -0.026 RESID 166 (P): HA 4.308 4.308 4.379 -0.071 RESID 166 (P): C 176.680 176.680 178.159 -1.479 RESID 166 (P): CA 63.570 63.570 62.990 0.580 RESID 166 (P): CB 32.940 32.940 32.226 0.714 RESID 167 (G): N 108.330 108.330 109.290 -0.960 RESID 167 (G): C 173.420 173.420 173.752 -0.332 RESID 167 (G): CA 46.210 46.210 45.524 0.686 RESID 167 (G): H 7.569 7.569 8.768 -1.199 RESID 168 (V): N 109.980 109.980 116.990 -7.010 RESID 168 (V): HA 4.788 4.788 4.469 0.319 RESID 168 (V): C 176.480 176.480 174.511 1.969 RESID 168 (V): CA 59.050 59.050 60.075 -1.026 RESID 168 (V): CB 37.200 37.200 34.302 2.898 RESID 168 (V): H 6.866 6.866 7.388 -0.522 RESID 169 (V): N 125.260 125.260 122.097 3.163 RESID 169 (V): HA 4.753 4.753 4.799 -0.046 RESID 169 (V): C 176.760 176.760 175.248 1.512 RESID 169 (V): CA 62.650 62.650 60.120 2.530 RESID 169 (V): CB 32.150 32.150 33.818 -1.668 RESID 169 (V): H 8.860 8.860 8.249 0.611 RESID 170 (S): N 124.570 124.570 122.970 1.600 RESID 170 (S): HA 4.986 4.986 4.976 0.010 RESID 170 (S): C 172.580 172.580 172.515 0.065 RESID 170 (S): CA 59.120 59.120 57.532 1.588 RESID 170 (S): CB 66.220 66.220 66.604 -0.384 RESID 170 (S): H 8.861 8.861 8.933 -0.072 RESID 171 (T): N 114.410 114.410 114.485 -0.075 RESID 171 (T): HA 4.854 4.854 4.796 0.058 RESID 171 (T): C 174.240 174.240 174.155 0.085 RESID 171 (T): CA 60.820 60.820 60.193 0.627 RESID 171 (T): CB 71.260 71.260 70.393 0.867 RESID 171 (T): H 8.426 8.426 8.322 0.104 RESID 172 (M): N 123.120 123.120 124.961 -1.841 RESID 172 (M): HA 4.641 4.641 4.269 0.372 RESID 172 (M): C 174.230 174.230 175.122 -0.892 RESID 172 (M): CA 55.380 55.380 54.605 0.775 RESID 172 (M): CB 35.690 35.690 32.019 3.671 RESID 172 (M): H 8.340 8.340 8.623 -0.283 RESID 173 (S): N 116.190 116.190 119.694 -3.504 RESID 173 (S): HA 5.369 5.369 5.559 -0.190 RESID 173 (S): C 174.750 174.750 172.673 2.077 RESID 173 (S): CA 56.890 56.890 56.309 0.581 RESID 173 (S): CB 65.960 65.960 66.011 -0.051 RESID 173 (S): H 8.587 8.587 8.703 -0.116 RESID 174 (A): N 127.330 127.330 128.947 -1.617 RESID 174 (A): HA 5.387 5.387 5.125 0.262 RESID 174 (A): C 174.260 174.260 174.917 -0.657 RESID 174 (A): CA 52.700 52.700 51.964 0.736 RESID 174 (A): CB 23.370 23.370 22.342 1.028 RESID 174 (A): H 9.026 9.026 9.152 -0.126 RESID 175 (Q): N 117.210 117.210 123.438 -6.228 RESID 175 (Q): HA 5.610 5.610 5.382 0.228 RESID 175 (Q): C 173.590 173.590 174.214 -0.624 RESID 175 (Q): CA 54.400 54.400 54.103 0.297 RESID 175 (Q): CB 33.200 33.200 32.830 0.370 RESID 175 (Q): H 8.379 8.379 9.128 -0.749 RESID 176 (A): N 122.060 122.060 124.463 -2.403 RESID 176 (A): HA 4.656 4.656 4.642 0.014 RESID 176 (A): C 174.200 174.200 174.705 -0.505 RESID 176 (A): CA 51.710 51.710 51.325 0.385 RESID 176 (A): CB 24.360 24.360 22.547 1.813 RESID 176 (A): H 8.749 8.749 8.842 -0.093 RESID 177 (R): N 119.960 119.960 120.974 -1.014 RESID 177 (R): HA 5.534 5.534 4.302 1.232 RESID 177 (R): C 176.370 176.370 175.050 1.320 RESID 177 (R): CA 54.660 54.660 55.765 -1.105 RESID 177 (R): CB 32.610 32.610 31.182 1.428 RESID 177 (R): H 7.795 7.795 8.256 -0.461 RESID 178 (Y): N 121.900 121.900 124.082 -2.182 RESID 178 (Y): HA 4.692 4.692 4.663 0.029 RESID 178 (Y): C 173.740 173.740 175.236 -1.496 RESID 178 (Y): CA 58.260 58.260 55.256 3.004 RESID 178 (Y): CB 37.850 37.850 41.274 -3.424 RESID 178 (Y): H 8.574 8.574 8.470 0.104 RESID 179 (T): N 116.560 116.560 115.581 0.979 RESID 179 (T): HA 3.723 3.723 4.192 -0.469 RESID 179 (T): C 173.170 173.170 174.502 -1.332 RESID 179 (T): CA 63.770 63.770 62.679 1.091 RESID 179 (T): CB 70.610 70.610 68.430 2.180 RESID 179 (T): H 8.254 8.254 8.449 -0.195 RESID 180 (D): N 125.790 125.790 127.795 -2.005 RESID 180 (D): HA 4.296 4.296 4.607 -0.311 RESID 180 (D): C 175.690 175.690 176.202 -0.512 RESID 180 (D): CA 51.910 51.910 52.486 -0.576 RESID 180 (D): CB 41.980 41.980 42.373 -0.393 RESID 180 (D): H 8.175 8.175 8.885 -0.710 RESID 181 (P): HA 4.337 4.337 4.285 0.052 RESID 181 (P): C 177.880 177.880 177.276 0.604 RESID 181 (P): CA 64.490 64.490 64.627 -0.137 RESID 181 (P): CB 32.220 32.220 32.160 0.060 RESID 182 (N): N 117.380 117.380 114.463 2.917 RESID 182 (N): HA 4.651 4.651 4.628 0.023 RESID 182 (N): C 175.950 175.950 174.960 0.990 RESID 182 (N): CA 54.590 54.590 53.244 1.346 RESID 182 (N): CB 39.030 39.030 39.208 -0.178 RESID 182 (N): H 8.539 8.539 8.486 0.053 RESID 183 (T): N 112.320 112.320 112.297 0.023 RESID 183 (T): HA 4.313 4.313 3.981 0.332 RESID 183 (T): C 174.800 174.800 173.934 0.866 RESID 183 (T): CA 62.520 62.520 62.996 -0.476 RESID 183 (T): CB 70.020 70.020 67.765 2.255 RESID 183 (T): H 7.733 7.733 8.204 -0.471 RESID 184 (R): N 123.680 123.680 126.296 -2.616 RESID 184 (R): HA 4.378 4.378 4.531 -0.153 RESID 184 (R): H 7.902 7.902 8.396 -0.494 N HA C CA CB H RESID 17 (E): 0.503 -0.228 -0.216 1.689 0.318 0.199 RESID 18 (N): -4.343 -0.081 -1.101 0.074 0.372 -0.352 RESID 19 (L): -3.102 -0.096 -1.061 -0.945 0.271 -0.347 RESID 20 (Y): -0.528 -0.078 0.582 2.205 1.265 -0.092 RESID 21 (F): -5.848 -0.042 0.787 2.882 2.558 -0.125 RESID 22 (Q): -1.449 0.279 0.107 0.584 0.722 0.367 RESID 23 (G): -5.944 ----- 0.376 0.381 ----- -0.691 RESID 26 (L): ----- -0.447 -0.223 1.995 2.073 ----- RESID 27 (R): 4.654 -0.121 -1.015 0.472 1.130 -0.056 RESID 28 (V): 1.244 0.233 1.335 0.480 -0.460 0.125 RESID 29 (R): -3.498 -0.126 -0.093 0.180 1.452 -0.349 RESID 30 (A): -3.269 0.399 -0.274 0.062 1.681 -0.365 RESID 31 (S): -1.752 0.062 0.676 -0.132 0.343 0.074 RESID 32 (I): -2.350 0.497 1.011 -0.058 -0.454 -0.436 RESID 33 (T): 1.673 -0.517 -0.254 0.126 0.248 0.545 RESID 34 (I): 0.689 -0.271 1.800 1.868 -0.600 -0.675 RESID 35 (S): 0.100 0.046 0.847 0.521 1.592 0.332 RESID 36 (P): ----- ----- -1.613 0.054 0.121 ----- RESID 37 (D): -3.406 0.064 -2.170 -1.865 -0.164 -0.484 RESID 38 (D): -1.095 -0.261 -1.568 0.221 -3.391 0.391 RESID 39 (L): -5.876 -0.435 3.594 -0.771 0.006 -0.481 RESID 40 (V): -5.007 -0.032 0.111 1.898 0.090 0.794 RESID 41 (S): 1.551 0.274 -0.971 -0.527 0.943 -0.353 RESID 42 (G): 1.395 ----- -0.181 1.657 ----- -0.094 RESID 43 (E): -0.393 0.155 0.681 -0.195 1.346 -0.450 RESID 44 (I): -1.128 0.457 -0.428 -0.602 3.645 0.170 RESID 45 (I): -2.085 -0.275 0.120 1.195 2.180 -0.068 RESID 46 (A): -2.417 0.236 -1.726 0.729 0.661 -0.536 RESID 47 (A): -1.450 0.497 -1.226 0.966 2.497 0.260 RESID 48 (A): -6.129 0.036 -2.799 1.631 1.502 0.327 RESID 53 (S): ----- ----- 0.022 0.660 0.286 ----- RESID 54 (K): 2.260 0.209 -0.978 -0.798 0.823 0.242 RESID 55 (D): -0.300 -0.036 -0.155 -0.302 0.813 -0.498 RESID 56 (T): -3.241 -0.020 2.093 -0.772 -0.296 0.485 RESID 57 (G): 1.301 ----- -0.425 1.223 ----- 0.996 RESID 58 (P): ----- -0.270 -0.237 0.902 -0.071 ----- RESID 59 (A): 3.176 -0.051 0.255 0.029 1.664 0.277 RESID 60 (L): -2.612 0.308 -1.649 -0.711 -0.639 -0.019 RESID 61 (D): -3.856 -0.161 1.308 0.331 -0.081 -1.018 RESID 62 (G): -1.305 ----- 0.483 0.839 ----- 0.549 RESID 63 (D): -0.774 -0.635 0.118 1.540 -0.040 0.533 RESID 64 (V): -5.645 -0.153 0.800 -0.589 0.872 -0.900 RESID 65 (P): ----- 0.168 ----- ----- ----- ----- RESID 66 (F): 1.530 0.323 ----- ----- ----- -1.413 RESID 67 (S): -1.679 -0.036 -1.025 0.808 ----- -0.263 RESID 68 (Q): 2.294 0.133 0.816 0.393 -0.211 0.645 RESID 69 (K): 1.218 0.033 0.252 1.658 -0.160 0.185 RESID 70 (V): -3.044 0.244 -0.527 0.606 0.972 0.007 RESID 71 (A): -4.050 0.123 1.507 0.718 0.449 -0.211 RESID 72 (V): 2.425 0.056 0.751 1.220 -0.484 0.540 RESID 73 (S): -1.293 0.071 1.108 0.278 0.368 0.372 RESID 74 (N): 0.056 0.077 -0.300 1.708 0.140 0.202 RESID 75 (Y): 3.443 -0.048 -0.103 -0.144 1.306 -0.732 RESID 76 (D): -0.820 -0.127 0.351 0.137 -0.375 -0.237 RESID 77 (S): -2.480 -0.101 1.345 0.698 1.240 -0.327 RESID 78 (D): 0.801 -0.103 -0.959 0.385 -0.030 0.115 RESID 79 (G): 3.227 ----- 0.026 0.248 ----- 0.386 RESID 80 (Y): -0.507 -0.577 0.236 0.254 -0.804 0.357 RESID 81 (V): 1.235 -0.225 0.413 -0.222 0.596 -0.105 RESID 82 (G): -2.372 ----- 1.871 1.374 ----- -0.792 RESID 83 (S): 7.258 0.087 -3.111 1.492 1.215 0.367 RESID 84 (Q): 2.680 -0.159 -0.455 -0.502 -0.688 0.022 RESID 85 (A): 0.107 0.474 0.875 -0.698 1.544 0.318 RESID 86 (V): -5.831 0.144 0.670 -0.829 1.644 -0.327 RESID 87 (F): -2.905 0.224 0.574 -0.493 -0.508 -0.706 RESID 88 (S): -0.373 0.361 -1.620 0.156 0.057 -0.573 RESID 89 (D): 1.223 -0.309 0.480 0.751 -1.345 -0.230 RESID 90 (L): 4.185 -0.416 0.571 1.793 -1.617 1.275 RESID 91 (T): -1.090 -0.705 1.078 1.098 -0.940 -0.069 RESID 92 (F): -3.326 0.142 2.678 -2.850 -3.284 0.328 RESID 93 (A): -1.208 0.320 1.761 0.118 0.643 -0.490 RESID 94 (E): -0.129 0.011 -0.748 0.675 1.141 -0.107 RESID 95 (L): -4.151 -0.131 2.057 0.033 ----- -0.074 RESID 96 (P): ----- ----- 0.465 0.406 0.206 ----- RESID 97 (Q): -3.559 0.079 -0.857 -1.095 0.329 -0.194 RESID 98 (L): 3.498 -0.705 0.506 0.964 1.453 -0.059 RESID 99 (A): -3.406 -0.235 -2.208 0.029 0.363 -0.487 RESID 100 (N): -5.009 -0.055 -1.093 -2.079 0.204 -0.146 RESID 101 (M): -3.040 -0.270 -3.111 0.265 2.553 0.052 RESID 102 (N): -2.695 0.448 -2.387 -2.594 4.275 -0.944 RESID 103 (S): ----- ----- -0.640 0.153 0.547 ----- RESID 104 (D): -2.003 0.299 -0.608 0.049 0.438 0.855 RESID 105 (A): 2.274 -0.144 -1.107 -0.418 -1.111 0.083 RESID 106 (A): -1.180 -0.501 0.306 2.412 -1.279 -0.179 RESID 107 (G): -1.329 ----- 0.852 0.379 ----- 0.202 RESID 108 (V): 6.731 -0.265 0.562 2.992 -1.986 0.536 RESID 109 (N): 7.078 0.123 -0.408 1.009 1.290 -0.052 RESID 110 (L): 1.180 0.325 -2.425 0.358 2.273 -0.590 RESID 111 (S): -5.705 -0.187 -0.295 -0.663 2.861 -0.091 RESID 112 (L): 2.627 -0.327 -0.460 -0.275 0.175 0.042 RESID 113 (R): -0.117 0.023 -0.773 -0.272 -1.155 -0.654 RESID 114 (R): 0.839 0.555 0.720 -0.740 0.953 0.124 RESID 115 (N): 1.471 0.031 0.172 -0.024 0.061 0.402 RESID 116 (G): 0.757 ----- ----- ----- ----- 0.486 RESID 117 (N): 3.596 -0.381 -1.841 0.736 -1.808 0.595 RESID 118 (I): 1.970 0.211 1.171 0.154 -0.247 -0.264 RESID 119 (V): 2.669 0.298 -0.785 1.264 1.010 0.299 RESID 120 (I): 3.348 -0.119 1.257 1.687 1.788 -0.251 RESID 121 (L): 3.896 0.190 1.171 0.245 -0.094 0.559 RESID 122 (E): 0.665 -0.423 0.096 0.808 -0.265 -0.441 RESID 123 (G): -2.152 ----- -0.539 1.637 ----- -0.243 RESID 124 (R): 2.874 0.377 -0.570 0.594 -0.168 0.024 RESID 125 (A): -1.213 0.144 -0.598 0.298 0.426 -0.195 RESID 126 (D): -4.338 -0.153 -0.004 0.335 -0.555 -0.306 RESID 127 (L): -0.890 -0.054 1.020 1.597 -0.212 -0.461 RESID 128 (T): 2.127 -0.683 -0.885 0.494 1.177 0.807 RESID 129 (S): -3.666 0.057 -0.656 -0.285 0.244 0.406 RESID 130 (V): 1.365 0.139 -1.440 -0.394 1.236 -0.350 RESID 133 (P): ----- ----- 0.478 -0.380 0.146 ----- RESID 134 (D): -1.538 0.086 1.060 0.868 0.400 -0.512 RESID 135 (A): 1.779 -0.179 0.521 2.282 -0.601 0.095 RESID 136 (D): 3.560 -0.438 -1.273 -0.393 -2.923 0.109 RESID 137 (V): 2.782 0.417 0.305 -0.026 -0.020 -0.063 RESID 138 (E): -0.735 -0.076 -1.190 0.807 2.925 -0.849 RESID 139 (L): -1.184 0.320 -0.518 -0.005 0.994 -0.347 RESID 140 (T): 0.541 0.316 -0.036 0.692 0.711 -0.413 RESID 141 (V): -1.834 -0.601 -1.364 0.744 0.211 0.225 RESID 142 (A): -0.246 0.353 0.223 0.708 0.106 -0.345 RESID 143 (F): 2.441 -0.896 0.910 2.572 -0.592 0.445 RESID 144 (P): ----- 0.017 -1.413 0.290 0.881 ----- RESID 145 (A): -4.140 -0.287 -1.478 -1.379 2.866 -1.371 RESID 146 (A): -4.466 -1.291 2.298 0.763 -2.346 -0.086 RESID 147 (V): -2.457 -0.147 1.698 0.610 -1.152 -0.787 RESID 148 (T): 0.787 -0.149 0.374 0.726 -0.719 0.209 RESID 149 (S): -1.803 -0.226 0.580 -0.718 -1.117 -0.706 RESID 150 (T): 1.070 0.509 -1.710 0.519 -1.534 0.104 RESID 151 (N): -1.029 0.101 2.732 0.083 -0.963 -0.743 RESID 152 (G): 0.961 ----- -0.763 -3.055 ----- 0.890 RESID 153 (D): -4.705 -0.206 0.690 1.704 -0.354 0.149 RESID 154 (R): 0.695 0.475 0.667 -0.047 -0.205 -0.034 RESID 155 (I): 0.654 -0.004 -0.024 0.688 -0.239 -0.152 RESID 156 (E): 1.687 -0.023 -0.011 1.308 0.892 0.368 RESID 157 (P): ----- -0.246 1.413 2.259 -0.323 ----- RESID 158 (E): -2.246 0.065 0.612 1.367 -0.338 -0.165 RESID 159 (V): -1.729 0.640 0.551 0.734 0.407 0.191 RESID 160 (V): -2.339 0.491 -0.318 -0.906 -0.388 0.160 RESID 161 (Q): 1.723 0.493 0.420 0.430 3.857 0.214 RESID 162 (W): -1.190 -0.104 -0.071 2.952 0.992 0.248 RESID 163 (K): -0.130 0.060 1.250 -0.143 -0.243 -0.001 RESID 164 (L): -0.156 -0.294 0.284 1.676 -1.907 -0.631 RESID 165 (K): 1.577 -0.306 0.143 0.987 -1.574 -0.026 RESID 166 (P): ----- -0.071 -1.479 0.580 0.714 ----- RESID 167 (G): -0.960 ----- -0.332 0.686 ----- -1.199 RESID 168 (V): -7.010 0.319 1.969 -1.026 2.898 -0.522 RESID 169 (V): 3.163 -0.046 1.512 2.530 -1.668 0.611 RESID 170 (S): 1.600 0.010 0.065 1.588 -0.384 -0.072 RESID 171 (T): -0.075 0.058 0.085 0.627 0.867 0.104 RESID 172 (M): -1.841 0.372 -0.892 0.775 3.671 -0.283 RESID 173 (S): -3.504 -0.190 2.077 0.581 -0.051 -0.116 RESID 174 (A): -1.617 0.262 -0.657 0.736 1.028 -0.126 RESID 175 (Q): -6.228 0.228 -0.624 0.297 0.370 -0.749 RESID 176 (A): -2.403 0.014 -0.505 0.385 1.813 -0.093 RESID 177 (R): -1.014 1.232 1.320 -1.105 1.428 -0.461 RESID 178 (Y): -2.182 0.029 -1.496 3.004 -3.424 0.104 RESID 179 (T): 0.979 -0.469 -1.332 1.091 2.180 -0.195 RESID 180 (D): -2.005 -0.311 -0.512 -0.576 -0.393 -0.710 RESID 181 (P): ----- 0.052 0.604 -0.137 0.060 ----- RESID 182 (N): 2.917 0.023 0.990 1.346 -0.178 0.053 RESID 183 (T): 0.023 0.332 0.866 -0.476 2.255 -0.471 RESID 184 (R): -2.616 -0.153 ----- ----- ----- -0.494 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 149 Average Difference: 0.595 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 167 Average Difference: 0.005 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 157 Average Difference: -0.014 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 157 Average Difference: -0.445 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 145 Average Difference: -0.354 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 149 Average Difference: 0.083 +/- 0.465 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 124.297 -3.847 RESID 16 (R): HA 4.257 4.257 4.179 0.078 RESID 16 (R): C 176.490 176.490 176.486 0.004 RESID 16 (R): CA 56.460 56.460 57.117 -0.657 RESID 16 (R): CB 30.980 30.980 30.567 0.413 RESID 16 (R): H 8.246 8.246 8.549 -0.303 RESID 17 (E): N 121.190 121.190 122.960 -1.770 RESID 17 (E): HA 4.178 4.178 3.828 0.350 RESID 17 (E): C 176.230 176.230 175.060 1.170 RESID 17 (E): CA 57.270 57.270 57.566 -0.296 RESID 17 (E): CB 30.180 30.180 28.282 1.898 RESID 17 (E): H 8.598 8.598 8.888 -0.290 RESID 18 (N): N 119.050 119.050 116.473 2.577 RESID 18 (N): HA 4.613 4.613 4.486 0.127 RESID 18 (N): C 174.970 174.970 175.200 -0.230 RESID 18 (N): CA 53.410 53.410 54.537 -1.127 RESID 18 (N): CB 39.000 39.000 39.489 -0.489 RESID 18 (N): H 8.347 8.347 7.791 0.556 RESID 19 (L): N 122.080 122.080 120.506 1.574 RESID 19 (L): HA 4.180 4.180 4.414 -0.234 RESID 19 (L): C 176.930 176.930 174.827 2.103 RESID 19 (L): CA 55.570 55.570 53.843 1.726 RESID 19 (L): CB 42.620 42.620 43.185 -0.565 RESID 19 (L): H 8.022 8.022 7.675 0.347 RESID 20 (Y): N 119.750 119.750 125.308 -5.558 RESID 20 (Y): HA 4.490 4.490 4.376 0.114 RESID 20 (Y): C 175.560 175.560 176.027 -0.467 RESID 20 (Y): CA 57.950 57.950 58.699 -0.749 RESID 20 (Y): CB 38.850 38.850 36.947 1.903 RESID 20 (Y): H 8.005 8.005 8.560 -0.555 RESID 21 (F): N 121.300 121.300 123.863 -2.563 RESID 21 (F): HA 4.537 4.537 4.244 0.293 RESID 21 (F): C 175.350 175.350 176.150 -0.800 RESID 21 (F): CA 58.210 58.210 60.524 -2.314 RESID 21 (F): CB 39.940 39.940 39.610 0.330 RESID 21 (F): H 8.118 8.118 8.266 -0.148 RESID 22 (Q): N 122.100 122.100 118.526 3.574 RESID 22 (Q): HA 4.257 4.257 4.530 -0.273 RESID 22 (Q): C 175.760 175.760 174.070 1.690 RESID 22 (Q): CA 56.020 56.020 55.739 0.281 RESID 22 (Q): CB 29.750 29.750 31.441 -1.691 RESID 22 (Q): H 8.202 8.202 7.954 0.248 RESID 23 (G): N 108.260 108.260 111.364 -3.104 RESID 23 (G): C 173.340 173.340 173.655 -0.315 RESID 23 (G): CA 45.340 45.340 45.021 0.319 RESID 23 (G): H 7.529 7.529 8.658 -1.129 RESID 26 (L): HA 4.882 4.882 5.563 -0.681 RESID 26 (L): C 175.590 175.590 174.642 0.948 RESID 26 (L): CA 55.430 55.430 52.893 2.537 RESID 26 (L): CB 46.040 46.040 46.483 -0.443 RESID 27 (R): N 127.470 127.470 120.711 6.759 RESID 27 (R): HA 5.102 5.102 5.306 -0.204 RESID 27 (R): C 173.540 173.540 174.207 -0.667 RESID 27 (R): CA 55.200 55.200 54.387 0.813 RESID 27 (R): CB 34.210 34.210 33.221 0.989 RESID 27 (R): H 9.050 9.050 9.409 -0.359 RESID 28 (V): N 126.200 126.200 127.558 -1.358 RESID 28 (V): HA 5.181 5.181 5.077 0.104 RESID 28 (V): C 175.070 175.070 174.068 1.002 RESID 28 (V): CA 60.420 60.420 61.073 -0.653 RESID 28 (V): CB 34.950 34.950 33.979 0.971 RESID 28 (V): H 9.256 9.256 9.023 0.233 RESID 29 (R): N 125.660 125.660 125.910 -0.250 RESID 29 (R): HA 5.261 5.261 5.501 -0.240 RESID 29 (R): C 174.450 174.450 174.515 -0.065 RESID 29 (R): CA 54.090 54.090 53.374 0.716 RESID 29 (R): CB 34.140 34.140 32.606 1.534 RESID 29 (R): H 8.896 8.896 9.240 -0.344 RESID 30 (A): N 126.340 126.340 129.177 -2.837 RESID 30 (A): HA 5.469 5.469 5.265 0.204 RESID 30 (A): C 175.320 175.320 175.672 -0.352 RESID 30 (A): CA 50.510 50.510 50.175 0.335 RESID 30 (A): CB 22.710 22.710 22.006 0.704 RESID 30 (A): H 8.904 8.904 9.375 -0.471 RESID 31 (S): N 119.770 119.770 119.123 0.647 RESID 31 (S): HA 5.623 5.623 5.607 0.016 RESID 31 (S): C 173.740 173.740 173.288 0.452 RESID 31 (S): CA 56.240 56.240 56.716 -0.476 RESID 31 (S): CB 64.840 64.840 64.714 0.126 RESID 31 (S): H 8.985 8.985 9.269 -0.284 RESID 32 (I): N 121.310 121.310 122.028 -0.718 RESID 32 (I): HA 5.247 5.247 4.713 0.534 RESID 32 (I): C 174.970 174.970 174.103 0.867 RESID 32 (I): CA 59.510 59.510 59.447 0.063 RESID 32 (I): CB 41.850 41.850 41.884 -0.034 RESID 32 (I): H 8.936 8.936 9.299 -0.363 RESID 33 (T): N 122.930 122.930 121.084 1.846 RESID 33 (T): HA 4.881 4.881 5.318 -0.437 RESID 33 (T): C 172.590 172.590 172.913 -0.323 RESID 33 (T): CA 61.930 61.930 61.790 0.140 RESID 33 (T): CB 71.130 71.130 70.825 0.305 RESID 33 (T): H 9.679 9.679 9.094 0.585 RESID 34 (I): N 128.720 128.720 128.689 0.031 RESID 34 (I): HA 4.615 4.615 4.853 -0.238 RESID 34 (I): C 175.170 175.170 173.729 1.441 RESID 34 (I): CA 60.680 60.680 58.938 1.742 RESID 34 (I): CB 40.430 40.430 40.450 -0.020 RESID 34 (I): H 8.644 8.644 9.149 -0.505 RESID 35 (S): N 125.340 125.340 125.191 0.149 RESID 35 (S): HA 4.897 4.897 4.749 0.148 RESID 35 (S): C 173.700 173.700 173.150 0.550 RESID 35 (S): CA 56.370 56.370 56.604 -0.234 RESID 35 (S): CB 64.510 64.510 62.925 1.585 RESID 35 (S): H 9.413 9.413 8.960 0.453 RESID 36 (P): C 175.420 175.420 176.199 -0.779 RESID 36 (P): CA 64.680 64.680 64.016 0.664 RESID 36 (P): CB 31.770 31.770 31.594 0.176 RESID 37 (D): N 114.040 114.040 116.844 -2.804 RESID 37 (D): HA 4.642 4.642 4.512 0.130 RESID 37 (D): C 173.770 173.770 176.478 -2.708 RESID 37 (D): CA 53.490 53.490 54.181 -0.691 RESID 37 (D): CB 40.490 40.490 40.835 -0.345 RESID 37 (D): H 7.679 7.679 8.187 -0.508 RESID 38 (D): N 116.030 116.030 116.210 -0.180 RESID 38 (D): HA 3.969 3.969 4.348 -0.379 RESID 38 (D): C 172.640 172.640 174.154 -1.514 RESID 38 (D): CA 55.550 55.550 55.186 0.364 RESID 38 (D): CB 36.360 36.360 39.764 -3.404 RESID 38 (D): H 8.368 8.368 7.904 0.464 RESID 39 (L): N 113.820 113.820 119.153 -5.333 RESID 39 (L): HA 5.232 5.232 5.441 -0.209 RESID 39 (L): C 177.910 177.910 174.693 3.217 RESID 39 (L): CA 52.750 52.750 53.642 -0.892 RESID 39 (L): CB 45.250 45.250 44.961 0.290 RESID 39 (L): H 7.086 7.086 7.376 -0.290 RESID 40 (V): N 122.460 122.460 126.263 -3.803 RESID 40 (V): HA 5.035 5.035 4.899 0.136 RESID 40 (V): C 175.160 175.160 174.800 0.360 RESID 40 (V): CA 62.090 62.090 60.957 1.133 RESID 40 (V): CB 34.410 34.410 34.846 -0.436 RESID 40 (V): H 10.020 10.020 9.091 0.929 RESID 41 (S): N 121.400 121.400 118.129 3.271 RESID 41 (S): HA 5.077 5.077 4.774 0.303 RESID 41 (S): C 171.710 171.710 172.727 -1.017 RESID 41 (S): CA 56.500 56.500 56.421 0.079 RESID 41 (S): CB 66.850 66.850 66.131 0.719 RESID 41 (S): H 8.858 8.858 9.106 -0.248 RESID 42 (G): N 108.790 108.790 105.883 2.907 RESID 42 (G): C 170.990 170.990 170.904 0.086 RESID 42 (G): CA 47.100 47.100 45.488 1.612 RESID 42 (G): H 7.738 7.738 8.022 -0.284 RESID 43 (E): N 117.740 117.740 118.183 -0.443 RESID 43 (E): HA 5.418 5.418 5.262 0.156 RESID 43 (E): C 175.080 175.080 174.676 0.404 RESID 43 (E): CA 54.470 54.470 54.797 -0.327 RESID 43 (E): CB 34.550 34.550 33.681 0.869 RESID 43 (E): H 8.506 8.506 8.873 -0.367 RESID 44 (I): N 122.500 122.500 123.758 -1.258 RESID 44 (I): HA 5.020 5.020 4.413 0.607 RESID 44 (I): C 174.100 174.100 174.148 -0.048 RESID 44 (I): CA 59.930 59.930 60.388 -0.458 RESID 44 (I): CB 43.270 43.270 40.460 2.810 RESID 44 (I): H 9.355 9.355 9.262 0.093 RESID 45 (I): N 126.970 126.970 128.866 -1.896 RESID 45 (I): HA 4.211 4.211 4.269 -0.058 RESID 45 (I): C 173.920 173.920 173.796 0.124 RESID 45 (I): CA 60.690 60.690 59.625 1.065 RESID 45 (I): CB 41.580 41.580 39.371 2.209 RESID 45 (I): H 9.053 9.053 8.823 0.230 RESID 46 (A): N 128.540 128.540 130.936 -2.396 RESID 46 (A): HA 4.950 4.950 5.092 -0.142 RESID 46 (A): C 173.270 173.270 175.171 -1.901 RESID 46 (A): CA 50.840 50.840 50.046 0.794 RESID 46 (A): CB 21.020 21.020 20.782 0.238 RESID 46 (A): H 8.611 8.611 8.898 -0.287 RESID 47 (A): N 124.920 124.920 126.231 -1.311 RESID 47 (A): HA 5.210 5.210 4.895 0.315 RESID 47 (A): C 173.720 173.720 175.177 -1.457 RESID 47 (A): CA 51.160 51.160 50.471 0.689 RESID 47 (A): CB 24.340 24.340 22.741 1.599 RESID 47 (A): H 9.068 9.068 9.273 -0.205 RESID 48 (A): N 120.770 120.770 125.187 -4.417 RESID 48 (A): HA 5.609 5.609 5.277 0.332 RESID 48 (A): C 173.850 173.850 175.901 -2.051 RESID 48 (A): CA 51.160 51.160 49.792 1.368 RESID 48 (A): CB 23.920 23.920 22.510 1.410 RESID 48 (A): H 9.460 9.460 9.201 0.259 RESID 53 (S): C 174.960 174.960 175.123 -0.163 RESID 53 (S): CA 61.450 61.450 61.328 0.123 RESID 53 (S): CB 63.490 63.490 63.110 0.380 RESID 54 (K): N 120.010 120.010 117.796 2.214 RESID 54 (K): HA 4.434 4.434 4.468 -0.034 RESID 54 (K): C 176.020 176.020 175.805 0.215 RESID 54 (K): CA 55.670 55.670 55.883 -0.213 RESID 54 (K): CB 32.790 32.790 32.818 -0.028 RESID 54 (K): H 8.065 8.065 7.815 0.250 RESID 55 (D): N 121.500 121.500 121.441 0.059 RESID 55 (D): HA 4.570 4.570 4.775 -0.205 RESID 55 (D): C 176.210 176.210 175.343 0.867 RESID 55 (D): CA 54.590 54.590 54.193 0.397 RESID 55 (D): CB 42.120 42.120 41.408 0.712 RESID 55 (D): H 7.342 7.342 7.865 -0.523 RESID 56 (T): N 115.620 115.620 120.744 -5.124 RESID 56 (T): HA 4.351 4.351 4.557 -0.206 RESID 56 (T): C 175.850 175.850 173.247 2.603 RESID 56 (T): CA 61.770 61.770 60.990 0.779 RESID 56 (T): CB 69.370 69.370 70.079 -0.709 RESID 56 (T): H 8.279 8.279 7.865 0.414 RESID 57 (G): N 109.740 109.740 109.565 0.175 RESID 57 (G): C 171.580 171.580 171.766 -0.186 RESID 57 (G): CA 45.570 45.570 44.873 0.697 RESID 57 (G): H 8.392 8.392 7.284 1.108 RESID 58 (P): HA 4.242 4.242 4.503 -0.261 RESID 58 (P): C 175.250 175.250 176.552 -1.302 RESID 58 (P): CA 63.580 63.580 62.587 0.993 RESID 58 (P): CB 32.650 32.650 32.455 0.196 RESID 59 (A): N 125.720 125.720 124.941 0.779 RESID 59 (A): HA 4.551 4.551 4.406 0.145 RESID 59 (A): C 177.290 177.290 177.080 0.210 RESID 59 (A): CA 50.910 50.910 51.815 -0.905 RESID 59 (A): CB 21.770 21.770 18.874 2.896 RESID 59 (A): H 8.519 8.519 8.351 0.168 RESID 60 (L): N 121.740 121.740 125.544 -3.804 RESID 60 (L): HA 4.784 4.784 4.445 0.339 RESID 60 (L): C 175.420 175.420 176.388 -0.968 RESID 60 (L): CA 53.280 53.280 54.457 -1.177 RESID 60 (L): CB 42.590 42.590 42.674 -0.084 RESID 60 (L): H 8.363 8.363 8.446 -0.083 RESID 61 (D): N 117.480 117.480 125.622 -8.142 RESID 61 (D): HA 4.559 4.559 4.800 -0.241 RESID 61 (D): C 177.190 177.190 176.067 1.123 RESID 61 (D): CA 53.890 53.890 53.936 -0.046 RESID 61 (D): CB 41.170 41.170 41.822 -0.652 RESID 61 (D): H 7.758 7.758 8.708 -0.950 RESID 62 (G): N 109.820 109.820 111.610 -1.790 RESID 62 (G): C 173.360 173.360 173.687 -0.327 RESID 62 (G): CA 45.130 45.130 44.513 0.617 RESID 62 (G): H 8.656 8.656 8.539 0.117 RESID 63 (D): N 121.160 121.160 124.434 -3.274 RESID 63 (D): HA 4.502 4.502 4.639 -0.137 RESID 63 (D): C 176.020 176.020 175.205 0.815 RESID 63 (D): CA 55.100 55.100 53.825 1.275 RESID 63 (D): CB 41.720 41.720 40.403 1.317 RESID 63 (D): H 8.099 8.099 8.131 -0.032 RESID 64 (V): N 114.530 114.530 121.491 -6.961 RESID 64 (V): HA 4.441 4.441 4.443 -0.002 RESID 64 (V): C 175.410 175.410 174.406 1.004 RESID 64 (V): CA 57.510 57.510 57.761 -0.251 RESID 64 (V): CB 33.800 33.800 32.766 1.034 RESID 64 (V): H 7.721 7.721 7.441 0.280 RESID 65 (P): HA 4.475 4.475 4.338 0.137 RESID 66 (F): N 113.770 113.770 113.713 0.057 RESID 66 (F): HA 5.285 5.285 4.894 0.391 RESID 66 (F): H 5.717 5.717 7.493 -1.776 RESID 67 (S): N 116.550 116.550 118.540 -1.990 RESID 67 (S): HA 4.037 4.037 4.060 -0.023 RESID 67 (S): C 175.300 175.300 176.516 -1.216 RESID 67 (S): CA 63.030 63.030 61.965 1.065 RESID 67 (S): H 7.521 7.521 7.847 -0.326 RESID 68 (Q): N 120.360 120.360 118.603 1.757 RESID 68 (Q): HA 4.421 4.421 4.258 0.163 RESID 68 (Q): C 177.110 177.110 176.839 0.271 RESID 68 (Q): CA 58.130 58.130 57.945 0.185 RESID 68 (Q): CB 27.340 27.340 27.960 -0.620 RESID 68 (Q): H 9.197 9.197 8.600 0.597 RESID 69 (K): N 118.620 118.620 116.891 1.729 RESID 69 (K): HA 4.598 4.598 4.565 0.033 RESID 69 (K): C 175.180 175.180 174.912 0.268 RESID 69 (K): CA 57.480 57.480 55.711 1.769 RESID 69 (K): CB 34.170 34.170 34.422 -0.252 RESID 69 (K): H 8.465 8.465 8.250 0.215 RESID 70 (V): N 117.230 117.230 119.799 -2.569 RESID 70 (V): HA 4.979 4.979 4.849 0.130 RESID 70 (V): C 173.500 173.500 174.101 -0.601 RESID 70 (V): CA 60.820 60.820 59.790 1.030 RESID 70 (V): CB 35.320 35.320 33.737 1.583 RESID 70 (V): H 7.585 7.585 7.758 -0.173 RESID 71 (A): N 129.280 129.280 133.235 -3.955 RESID 71 (A): HA 4.936 4.936 4.786 0.150 RESID 71 (A): C 177.020 177.020 175.993 1.027 RESID 71 (A): CA 51.320 51.320 50.638 0.682 RESID 71 (A): CB 21.190 21.190 20.198 0.992 RESID 71 (A): H 9.009 9.009 9.347 -0.338 RESID 72 (V): N 127.330 127.330 125.939 1.391 RESID 72 (V): HA 5.163 5.163 5.099 0.064 RESID 72 (V): C 175.860 175.860 175.815 0.045 RESID 72 (V): CA 61.880 61.880 61.555 0.325 RESID 72 (V): CB 33.630 33.630 31.838 1.792 RESID 72 (V): H 9.082 9.082 8.676 0.406 RESID 73 (S): N 122.040 122.040 123.582 -1.542 RESID 73 (S): HA 4.951 4.951 4.926 0.025 RESID 73 (S): C 173.460 173.460 172.984 0.476 RESID 73 (S): CA 57.220 57.220 56.660 0.560 RESID 73 (S): CB 66.700 66.700 66.273 0.427 RESID 73 (S): H 9.520 9.520 9.158 0.362 RESID 74 (N): N 119.030 119.030 119.031 -0.001 RESID 74 (N): HA 5.005 5.005 4.926 0.079 RESID 74 (N): C 174.040 174.040 174.374 -0.334 RESID 74 (N): CA 54.590 54.590 52.924 1.666 RESID 74 (N): CB 39.580 39.580 39.441 0.139 RESID 74 (N): H 8.713 8.713 8.535 0.178 RESID 75 (Y): N 124.580 124.580 121.349 3.231 RESID 75 (Y): HA 4.582 4.582 4.712 -0.130 RESID 75 (Y): C 173.570 173.570 173.593 -0.023 RESID 75 (Y): CA 57.480 57.480 57.691 -0.210 RESID 75 (Y): CB 42.490 42.490 41.537 0.953 RESID 75 (Y): H 8.409 8.409 9.153 -0.744 RESID 76 (D): N 128.860 128.860 126.862 1.998 RESID 76 (D): HA 5.093 5.093 5.198 -0.105 RESID 76 (D): C 174.750 174.750 174.560 0.190 RESID 76 (D): CA 53.420 53.420 52.779 0.641 RESID 76 (D): CB 41.880 41.880 42.391 -0.511 RESID 76 (D): H 8.057 8.057 8.330 -0.273 RESID 77 (S): N 117.800 117.800 117.902 -0.102 RESID 77 (S): HA 4.373 4.373 4.459 -0.086 RESID 77 (S): C 174.680 174.680 173.571 1.109 RESID 77 (S): CA 58.980 58.980 57.526 1.454 RESID 77 (S): CB 65.220 65.220 65.447 -0.227 RESID 77 (S): H 7.594 7.594 7.787 -0.193 RESID 78 (D): N 123.410 123.410 119.771 3.639 RESID 78 (D): HA 4.347 4.347 4.417 -0.070 RESID 78 (D): C 174.720 174.720 175.919 -1.199 RESID 78 (D): CA 55.970 55.970 55.599 0.371 RESID 78 (D): CB 40.190 40.190 39.973 0.217 RESID 78 (D): H 9.089 9.089 8.894 0.195 RESID 79 (G): N 105.240 105.240 103.433 1.807 RESID 79 (G): C 173.930 173.930 173.750 0.180 RESID 79 (G): CA 45.420 45.420 45.393 0.027 RESID 79 (G): H 8.631 8.631 8.159 0.472 RESID 80 (Y): N 118.850 118.850 119.180 -0.330 RESID 80 (Y): HA 4.408 4.408 5.016 -0.608 RESID 80 (Y): C 175.200 175.200 174.822 0.378 RESID 80 (Y): CA 58.260 58.260 57.171 1.089 RESID 80 (Y): CB 40.730 40.730 41.201 -0.471 RESID 80 (Y): H 8.228 8.228 7.988 0.240 RESID 81 (V): N 114.830 114.830 114.412 0.418 RESID 81 (V): HA 5.346 5.346 5.431 -0.085 RESID 81 (V): C 175.580 175.580 174.901 0.679 RESID 81 (V): CA 59.310 59.310 59.535 -0.225 RESID 81 (V): CB 35.590 35.590 34.610 0.980 RESID 81 (V): H 9.058 9.058 9.025 0.033 RESID 82 (G): N 110.680 110.680 113.332 -2.652 RESID 82 (G): C 174.230 174.230 172.337 1.893 RESID 82 (G): CA 46.930 46.930 45.734 1.196 RESID 82 (G): H 8.439 8.439 9.312 -0.873 RESID 83 (S): N 122.560 122.560 115.347 7.213 RESID 83 (S): HA 5.473 5.473 5.437 0.036 RESID 83 (S): C 169.920 169.920 172.968 -3.048 RESID 83 (S): CA 58.130 58.130 56.923 1.207 RESID 83 (S): CB 67.720 67.720 66.701 1.019 RESID 83 (S): H 9.289 9.289 8.937 0.352 RESID 84 (Q): N 121.660 121.660 119.865 1.795 RESID 84 (Q): HA 5.439 5.439 5.399 0.040 RESID 84 (Q): C 173.290 173.290 173.820 -0.530 RESID 84 (Q): CA 53.350 53.350 53.602 -0.252 RESID 84 (Q): CB 32.750 32.750 33.082 -0.332 RESID 84 (Q): H 9.227 9.227 9.364 -0.137 RESID 85 (A): N 125.650 125.650 125.505 0.145 RESID 85 (A): HA 5.647 5.647 5.186 0.461 RESID 85 (A): C 175.950 175.950 175.343 0.607 RESID 85 (A): CA 50.070 50.070 50.498 -0.428 RESID 85 (A): CB 23.150 23.150 21.350 1.800 RESID 85 (A): H 9.565 9.565 9.259 0.306 RESID 86 (V): N 120.460 120.460 126.048 -5.588 RESID 86 (V): HA 4.892 4.892 4.757 0.135 RESID 86 (V): C 175.330 175.330 174.685 0.645 RESID 86 (V): CA 61.020 61.020 61.196 -0.176 RESID 86 (V): CB 34.580 34.580 33.083 1.497 RESID 86 (V): H 8.831 8.831 9.202 -0.371 RESID 87 (F): N 122.820 122.820 125.488 -2.668 RESID 87 (F): HA 6.118 6.118 5.956 0.162 RESID 87 (F): C 174.680 174.680 173.890 0.790 RESID 87 (F): CA 54.270 54.270 54.658 -0.388 RESID 87 (F): CB 42.700 42.700 42.892 -0.192 RESID 87 (F): H 8.367 8.367 9.103 -0.736 RESID 88 (S): N 114.380 114.380 116.166 -1.786 RESID 88 (S): HA 4.943 4.943 4.747 0.196 RESID 88 (S): C 172.100 172.100 173.002 -0.902 RESID 88 (S): CA 57.410 57.410 57.322 0.088 RESID 88 (S): CB 66.090 66.090 66.482 -0.392 RESID 88 (S): H 8.317 8.317 9.082 -0.765 RESID 89 (D): N 120.080 120.080 118.890 1.190 RESID 89 (D): HA 4.026 4.026 4.278 -0.252 RESID 89 (D): C 175.650 175.650 175.572 0.078 RESID 89 (D): CA 56.040 56.040 55.728 0.312 RESID 89 (D): CB 38.980 38.980 39.732 -0.752 RESID 89 (D): H 8.373 8.373 8.666 -0.293 RESID 90 (L): N 120.920 120.920 117.646 3.274 RESID 90 (L): HA 4.327 4.327 4.881 -0.554 RESID 90 (L): C 177.990 177.990 177.055 0.935 RESID 90 (L): CA 55.910 55.910 53.796 2.114 RESID 90 (L): CB 42.610 42.610 44.796 -2.186 RESID 90 (L): H 9.440 9.440 8.363 1.077 RESID 91 (T): N 110.970 110.970 113.148 -2.178 RESID 91 (T): HA 4.652 4.652 5.005 -0.353 RESID 91 (T): C 176.640 176.640 176.052 0.588 RESID 91 (T): CA 60.620 60.620 58.992 1.628 RESID 91 (T): CB 70.760 70.760 70.957 -0.197 RESID 91 (T): H 8.745 8.745 8.684 0.061 RESID 92 (F): N 119.220 119.220 124.475 -5.255 RESID 92 (F): HA 4.320 4.320 4.150 0.170 RESID 92 (F): C 178.830 178.830 176.446 2.384 RESID 92 (F): CA 58.200 58.200 62.253 -4.053 RESID 92 (F): CB 36.020 36.020 39.329 -3.309 RESID 92 (F): H 9.378 9.378 8.896 0.482 RESID 93 (A): N 118.700 118.700 119.363 -0.663 RESID 93 (A): HA 4.234 4.234 4.108 0.126 RESID 93 (A): C 179.900 179.900 178.541 1.359 RESID 93 (A): CA 54.270 54.270 54.276 -0.006 RESID 93 (A): CB 19.170 19.170 18.472 0.698 RESID 93 (A): H 8.036 8.036 8.671 -0.635 RESID 94 (E): N 118.280 118.280 117.598 0.682 RESID 94 (E): HA 3.966 3.966 4.117 -0.151 RESID 94 (E): C 177.370 177.370 177.973 -0.603 RESID 94 (E): CA 58.000 58.000 57.173 0.827 RESID 94 (E): CB 30.250 30.250 29.386 0.864 RESID 94 (E): H 7.455 7.455 7.780 -0.325 RESID 95 (L): N 117.740 117.740 121.933 -4.193 RESID 95 (L): HA 3.840 3.840 3.998 -0.158 RESID 95 (L): C 177.290 177.290 175.527 1.763 RESID 95 (L): CA 59.900 59.900 59.813 0.087 RESID 95 (L): H 7.121 7.121 7.213 -0.092 RESID 96 (P): C 179.870 179.870 178.528 1.342 RESID 96 (P): CA 65.800 65.800 65.334 0.466 RESID 96 (P): CB 31.600 31.600 31.000 0.600 RESID 97 (Q): N 114.090 114.090 118.005 -3.915 RESID 97 (Q): HA 4.187 4.187 4.141 0.046 RESID 97 (Q): C 177.900 177.900 178.448 -0.548 RESID 97 (Q): CA 57.670 57.670 58.753 -1.083 RESID 97 (Q): CB 29.000 29.000 28.750 0.249 RESID 97 (Q): H 7.787 7.787 7.874 -0.087 RESID 98 (L): N 119.820 119.820 115.261 4.559 RESID 98 (L): HA 3.915 3.915 4.532 -0.617 RESID 98 (L): C 178.030 178.030 177.622 0.408 RESID 98 (L): CA 57.670 57.670 57.239 0.431 RESID 98 (L): CB 42.440 42.440 41.131 1.309 RESID 98 (L): H 8.086 8.086 8.161 -0.075 RESID 99 (A): N 118.210 118.210 120.975 -2.765 RESID 99 (A): HA 3.807 3.807 4.092 -0.285 RESID 99 (A): C 177.090 177.090 179.152 -2.062 RESID 99 (A): CA 54.730 54.730 54.643 0.087 RESID 99 (A): CB 18.400 18.400 18.106 0.294 RESID 99 (A): H 7.349 7.349 7.564 -0.215 RESID 100 (N): N 112.410 112.410 117.702 -5.292 RESID 100 (N): HA 4.374 4.374 4.442 -0.068 RESID 100 (N): C 176.240 176.240 177.846 -1.606 RESID 100 (N): CA 54.270 54.270 55.973 -1.703 RESID 100 (N): CB 38.620 38.620 37.853 0.767 RESID 100 (N): H 7.443 7.443 7.655 -0.212 RESID 101 (M): N 115.650 115.650 119.555 -3.905 RESID 101 (M): HA 3.738 3.738 4.035 -0.297 RESID 101 (M): C 176.070 176.070 178.540 -2.470 RESID 101 (M): CA 59.510 59.510 59.412 0.098 RESID 101 (M): CB 35.170 35.170 32.344 2.826 RESID 101 (M): H 7.733 7.733 7.700 0.033 RESID 102 (N): N 114.600 114.600 117.452 -2.852 RESID 102 (N): HA 4.832 4.832 4.464 0.368 RESID 102 (N): C 174.870 174.870 177.643 -2.773 RESID 102 (N): CA 53.610 53.610 55.994 -2.384 RESID 102 (N): CB 42.930 42.930 38.151 4.779 RESID 102 (N): H 7.189 7.189 7.954 -0.765 RESID 103 (S): C 175.690 175.690 176.003 -0.313 RESID 103 (S): CA 61.540 61.540 61.991 -0.451 RESID 103 (S): CB 63.350 63.350 62.823 0.527 RESID 104 (D): N 121.490 121.490 121.430 0.060 RESID 104 (D): HA 4.750 4.750 4.451 0.299 RESID 104 (D): C 176.290 176.290 177.132 -0.842 RESID 104 (D): CA 56.560 56.560 56.806 -0.246 RESID 104 (D): CB 41.330 41.330 40.890 0.440 RESID 104 (D): H 8.761 8.761 8.007 0.754 RESID 105 (A): N 121.330 121.330 119.026 2.304 RESID 105 (A): HA 4.352 4.352 4.517 -0.165 RESID 105 (A): C 175.950 175.950 177.246 -1.296 RESID 105 (A): CA 51.970 51.970 52.136 -0.166 RESID 105 (A): CB 18.890 18.890 19.630 -0.740 RESID 105 (A): H 7.847 7.847 7.670 0.177 RESID 106 (A): N 120.580 120.580 121.443 -0.863 RESID 106 (A): HA 4.117 4.117 4.389 -0.272 RESID 106 (A): C 178.440 178.440 178.465 -0.025 RESID 106 (A): CA 54.460 54.460 52.706 1.754 RESID 106 (A): CB 19.200 19.200 20.889 -1.689 RESID 106 (A): H 7.183 7.183 7.482 -0.299 RESID 107 (G): N 106.130 106.130 107.903 -1.773 RESID 107 (G): C 174.310 174.310 172.973 1.337 RESID 107 (G): CA 45.750 45.750 45.821 -0.071 RESID 107 (G): H 8.554 8.554 8.353 0.201 RESID 108 (V): N 121.330 121.330 117.431 3.899 RESID 108 (V): HA 4.525 4.525 4.421 0.104 RESID 108 (V): C 174.360 174.360 174.616 -0.256 RESID 108 (V): CA 61.740 61.740 60.883 0.857 RESID 108 (V): CB 32.950 32.950 34.044 -1.094 RESID 108 (V): H 7.806 7.806 7.434 0.372 RESID 109 (N): N 124.120 124.120 125.139 -1.019 RESID 109 (N): HA 4.991 4.991 4.847 0.144 RESID 109 (N): C 172.880 172.880 174.197 -1.317 RESID 109 (N): CA 52.830 52.830 52.486 0.344 RESID 109 (N): CB 42.690 42.690 39.887 2.803 RESID 109 (N): H 8.617 8.617 8.614 0.003 RESID 110 (L): N 124.250 124.250 126.109 -1.859 RESID 110 (L): HA 4.768 4.768 4.668 0.100 RESID 110 (L): C 173.470 173.470 175.918 -2.448 RESID 110 (L): CA 54.990 54.990 53.976 1.014 RESID 110 (L): CB 45.600 45.600 44.989 0.611 RESID 110 (L): H 7.885 7.885 8.606 -0.721 RESID 111 (S): N 116.380 116.380 118.758 -2.378 RESID 111 (S): HA 4.711 4.711 4.775 -0.064 RESID 111 (S): C 172.350 172.350 171.975 0.375 RESID 111 (S): CA 56.890 56.890 57.390 -0.500 RESID 111 (S): CB 66.410 66.410 65.427 0.983 RESID 111 (S): H 8.681 8.681 9.102 -0.421 RESID 112 (L): N 125.080 125.080 124.999 0.081 RESID 112 (L): HA 5.078 5.078 5.247 -0.169 RESID 112 (L): C 174.950 174.950 174.838 0.112 RESID 112 (L): CA 53.480 53.480 54.541 -1.061 RESID 112 (L): CB 46.060 46.060 44.770 1.290 RESID 112 (L): H 8.482 8.482 8.420 0.062 RESID 113 (R): N 119.310 119.310 123.482 -4.172 RESID 113 (R): HA 4.835 4.835 4.883 -0.048 RESID 113 (R): C 173.170 173.170 174.200 -1.030 RESID 113 (R): CA 54.530 54.530 53.983 0.547 RESID 113 (R): CB 34.090 34.090 35.061 -0.971 RESID 113 (R): H 8.471 8.471 9.059 -0.588 RESID 114 (R): N 122.950 122.950 123.419 -0.469 RESID 114 (R): HA 5.274 5.274 4.755 0.519 RESID 114 (R): C 175.810 175.810 175.704 0.106 RESID 114 (R): CA 54.660 54.660 55.512 -0.852 RESID 114 (R): CB 32.870 32.870 30.634 2.236 RESID 114 (R): H 8.976 8.976 8.865 0.111 RESID 115 (N): N 126.960 126.960 127.531 -0.571 RESID 115 (N): HA 4.912 4.912 4.901 0.011 RESID 115 (N): C 175.230 175.230 175.155 0.075 RESID 115 (N): CA 51.910 51.910 52.537 -0.627 RESID 115 (N): CB 39.970 39.970 39.025 0.945 RESID 115 (N): H 9.446 9.446 9.105 0.341 RESID 116 (G): N 116.850 116.850 114.307 2.543 RESID 116 (G): H 9.171 9.171 8.568 0.603 RESID 117 (N): N 125.360 125.360 123.053 2.307 RESID 117 (N): HA 4.425 4.425 4.929 -0.504 RESID 117 (N): C 172.050 172.050 174.952 -2.902 RESID 117 (N): CA 53.090 53.090 52.925 0.165 RESID 117 (N): CB 38.690 38.690 39.950 -1.260 RESID 117 (N): H 8.802 8.802 8.221 0.581 RESID 118 (I): N 118.420 118.420 116.438 1.982 RESID 118 (I): HA 4.613 4.613 4.594 0.019 RESID 118 (I): C 174.560 174.560 173.742 0.818 RESID 118 (I): CA 60.160 60.160 60.186 -0.026 RESID 118 (I): CB 40.180 40.180 39.748 0.431 RESID 118 (I): H 7.661 7.661 7.969 -0.308 RESID 119 (V): N 127.270 127.270 123.550 3.720 RESID 119 (V): HA 4.778 4.778 4.829 -0.051 RESID 119 (V): C 174.400 174.400 175.309 -0.909 RESID 119 (V): CA 62.130 62.130 60.342 1.788 RESID 119 (V): CB 34.290 34.290 33.904 0.386 RESID 119 (V): H 8.921 8.921 7.957 0.964 RESID 120 (I): N 125.190 125.190 121.082 4.108 RESID 120 (I): HA 4.642 4.642 5.207 -0.565 RESID 120 (I): C 174.760 174.760 173.520 1.240 RESID 120 (I): CA 61.080 61.080 58.802 2.278 RESID 120 (I): CB 42.340 42.340 41.681 0.659 RESID 120 (I): H 8.966 8.966 9.219 -0.253 RESID 121 (L): N 130.790 130.790 125.666 5.124 RESID 121 (L): HA 5.255 5.255 5.110 0.145 RESID 121 (L): C 175.620 175.620 174.393 1.227 RESID 121 (L): CA 53.870 53.870 53.333 0.537 RESID 121 (L): CB 45.380 45.380 45.779 -0.399 RESID 121 (L): H 9.469 9.469 9.183 0.286 RESID 122 (E): N 127.240 127.240 127.517 -0.277 RESID 122 (E): HA 5.065 5.065 5.128 -0.063 RESID 122 (E): C 175.150 175.150 174.675 0.475 RESID 122 (E): CA 55.380 55.380 54.531 0.850 RESID 122 (E): CB 33.820 33.820 33.040 0.780 RESID 122 (E): H 8.737 8.737 9.015 -0.278 RESID 123 (G): N 110.660 110.660 112.333 -1.673 RESID 123 (G): C 172.210 172.210 171.878 0.332 RESID 123 (G): CA 45.360 45.360 44.894 0.466 RESID 123 (G): H 8.926 8.926 9.009 -0.083 RESID 124 (R): N 122.760 122.760 123.452 -0.692 RESID 124 (R): HA 4.971 4.971 5.107 -0.136 RESID 124 (R): C 173.450 173.450 174.007 -0.557 RESID 124 (R): CA 55.640 55.640 54.516 1.124 RESID 124 (R): CB 34.020 34.020 34.243 -0.223 RESID 124 (R): H 8.960 8.960 8.890 0.070 RESID 125 (A): N 125.310 125.310 126.945 -1.635 RESID 125 (A): HA 4.802 4.802 4.689 0.113 RESID 125 (A): C 174.180 174.180 174.760 -0.580 RESID 125 (A): CA 51.060 51.060 50.446 0.614 RESID 125 (A): CB 22.120 22.120 22.016 0.104 RESID 125 (A): H 8.798 8.798 9.151 -0.353 RESID 126 (D): N 122.090 122.090 126.042 -3.952 RESID 126 (D): HA 4.685 4.685 4.886 -0.201 RESID 126 (D): C 175.550 175.550 175.641 -0.091 RESID 126 (D): CA 53.550 53.550 53.046 0.504 RESID 126 (D): CB 40.850 40.850 42.416 -1.566 RESID 126 (D): H 8.538 8.538 8.582 -0.044 RESID 127 (L): N 126.040 126.040 127.289 -1.249 RESID 127 (L): HA 4.715 4.715 4.841 -0.126 RESID 127 (L): C 179.010 179.010 177.593 1.417 RESID 127 (L): CA 54.920 54.920 53.086 1.834 RESID 127 (L): CB 40.180 40.180 40.118 0.062 RESID 127 (L): H 7.633 7.633 8.572 -0.939 RESID 128 (T): N 117.300 117.300 115.956 1.344 RESID 128 (T): HA 3.431 3.431 4.057 -0.626 RESID 128 (T): C 176.060 176.060 176.368 -0.308 RESID 128 (T): CA 66.910 66.910 65.639 1.270 RESID 128 (T): CB 69.320 69.320 68.741 0.579 RESID 128 (T): H 8.946 8.946 8.543 0.403 RESID 129 (S): N 114.130 114.130 115.938 -1.808 RESID 129 (S): HA 4.438 4.438 4.602 -0.164 RESID 129 (S): C 173.830 173.830 174.052 -0.222 RESID 129 (S): CA 58.980 58.980 58.617 0.363 RESID 129 (S): CB 63.840 63.840 63.430 0.410 RESID 129 (S): H 8.562 8.562 8.240 0.322 RESID 130 (V): N 122.310 122.310 122.937 -0.627 RESID 130 (V): HA 4.022 4.022 4.032 -0.010 RESID 130 (V): C 175.000 175.000 176.332 -1.332 RESID 130 (V): CA 62.590 62.590 62.429 0.161 RESID 130 (V): CB 31.930 31.930 33.103 -1.173 RESID 130 (V): H 7.425 7.425 7.191 0.234 RESID 133 (P): C 177.250 177.250 176.611 0.639 RESID 133 (P): CA 64.420 64.420 64.036 0.384 RESID 133 (P): CB 32.260 32.260 32.408 -0.148 RESID 134 (D): N 117.360 117.360 117.864 -0.504 RESID 134 (D): HA 4.846 4.846 4.580 0.266 RESID 134 (D): C 175.760 175.760 175.945 -0.185 RESID 134 (D): CA 53.940 53.940 53.675 0.265 RESID 134 (D): CB 41.870 41.870 40.917 0.953 RESID 134 (D): H 8.348 8.348 8.049 0.299 RESID 135 (A): N 123.540 123.540 122.136 1.404 RESID 135 (A): HA 4.283 4.283 4.642 -0.359 RESID 135 (A): C 176.200 176.200 176.469 -0.269 RESID 135 (A): CA 54.270 54.270 52.001 2.269 RESID 135 (A): CB 19.890 19.890 20.099 -0.209 RESID 135 (A): H 7.338 7.338 7.171 0.167 RESID 136 (D): N 124.730 124.730 122.913 1.817 RESID 136 (D): HA 4.669 4.669 4.993 -0.324 RESID 136 (D): C 173.480 173.480 174.626 -1.146 RESID 136 (D): CA 53.220 53.220 53.455 -0.235 RESID 136 (D): CB 42.540 42.540 44.037 -1.497 RESID 136 (D): H 8.066 8.066 8.005 0.061 RESID 137 (V): N 125.150 125.150 125.241 -0.091 RESID 137 (V): HA 5.207 5.207 5.228 -0.021 RESID 137 (V): C 174.550 174.550 174.833 -0.283 RESID 137 (V): CA 61.020 61.020 60.413 0.607 RESID 137 (V): CB 33.350 33.350 34.145 -0.795 RESID 137 (V): H 8.764 8.764 8.795 -0.031 RESID 138 (E): N 126.880 126.880 125.914 0.966 RESID 138 (E): HA 5.424 5.424 5.371 0.053 RESID 138 (E): C 173.470 173.470 174.398 -0.928 RESID 138 (E): CA 55.250 55.250 54.772 0.478 RESID 138 (E): CB 36.250 36.250 33.962 2.288 RESID 138 (E): H 8.521 8.521 9.360 -0.839 RESID 139 (L): N 126.920 126.920 127.538 -0.618 RESID 139 (L): HA 5.597 5.597 5.358 0.239 RESID 139 (L): C 174.620 174.620 174.840 -0.220 RESID 139 (L): CA 53.480 53.480 53.631 -0.151 RESID 139 (L): CB 46.330 46.330 45.180 1.150 RESID 139 (L): H 8.917 8.917 9.203 -0.286 RESID 140 (T): N 124.170 124.170 124.052 0.118 RESID 140 (T): HA 5.452 5.452 5.184 0.268 RESID 140 (T): C 173.350 173.350 173.293 0.057 RESID 140 (T): CA 62.520 62.520 61.493 1.027 RESID 140 (T): CB 71.080 71.080 71.097 -0.017 RESID 140 (T): H 9.026 9.026 9.340 -0.314 RESID 141 (V): N 126.100 126.100 126.625 -0.525 RESID 141 (V): HA 4.803 4.803 5.244 -0.441 RESID 141 (V): C 172.450 172.450 173.448 -0.998 RESID 141 (V): CA 61.150 61.150 60.326 0.824 RESID 141 (V): CB 35.100 35.100 35.110 -0.010 RESID 141 (V): H 9.670 9.670 9.347 0.323 RESID 142 (A): N 129.650 129.650 129.396 0.254 RESID 142 (A): HA 5.301 5.301 4.934 0.367 RESID 142 (A): C 175.870 175.870 175.479 0.391 RESID 142 (A): CA 50.470 50.470 49.434 1.036 RESID 142 (A): CB 21.710 21.710 21.928 -0.218 RESID 142 (A): H 8.770 8.770 9.071 -0.301 RESID 143 (F): N 120.760 120.760 117.963 2.797 RESID 143 (F): HA 4.665 4.665 5.478 -0.813 RESID 143 (F): C 174.760 174.760 173.775 0.985 RESID 143 (F): CA 56.490 56.490 53.890 2.600 RESID 143 (F): CB 41.260 41.260 41.010 0.250 RESID 143 (F): H 9.313 9.313 8.632 0.681 RESID 144 (P): HA 4.607 4.607 4.364 0.243 RESID 144 (P): C 174.230 174.230 175.553 -1.323 RESID 144 (P): CA 63.440 63.440 63.084 0.356 RESID 144 (P): CB 30.500 30.500 29.758 0.743 RESID 145 (A): N 119.630 119.630 121.503 -1.873 RESID 145 (A): HA 4.407 4.407 4.568 -0.161 RESID 145 (A): C 174.040 174.040 175.901 -1.861 RESID 145 (A): CA 50.400 50.400 51.873 -1.473 RESID 145 (A): CB 23.810 23.810 21.038 2.772 RESID 145 (A): H 7.234 7.234 8.242 -1.008 RESID 146 (A): N 117.290 117.290 120.530 -3.240 RESID 146 (A): HA 3.677 3.677 4.812 -1.135 RESID 146 (A): C 177.360 177.360 175.195 2.165 RESID 146 (A): CA 53.220 53.220 52.519 0.701 RESID 146 (A): CB 18.670 18.670 21.044 -2.374 RESID 146 (A): H 8.190 8.190 7.920 0.270 RESID 147 (V): N 120.660 120.660 121.728 -1.068 RESID 147 (V): HA 3.971 3.971 4.294 -0.323 RESID 147 (V): C 177.840 177.840 176.507 1.333 RESID 147 (V): CA 62.520 62.520 61.661 0.859 RESID 147 (V): CB 32.600 32.600 33.749 -1.149 RESID 147 (V): H 8.153 8.153 8.985 -0.832 RESID 148 (T): N 121.820 121.820 121.944 -0.124 RESID 148 (T): HA 4.250 4.250 4.482 -0.232 RESID 148 (T): C 175.570 175.570 175.149 0.421 RESID 148 (T): CA 63.110 63.110 63.210 -0.100 RESID 148 (T): CB 68.780 68.780 70.036 -1.256 RESID 148 (T): H 9.060 9.060 8.601 0.459 RESID 149 (S): N 114.900 114.900 115.676 -0.776 RESID 149 (S): HA 4.604 4.604 4.759 -0.155 RESID 149 (S): C 172.740 172.740 171.957 0.783 RESID 149 (S): CA 57.670 57.670 58.544 -0.874 RESID 149 (S): CB 65.060 65.060 65.898 -0.838 RESID 149 (S): H 7.277 7.277 7.823 -0.546 RESID 150 (T): N 117.480 117.480 116.777 0.703 RESID 150 (T): HA 5.180 5.180 4.740 0.440 RESID 150 (T): C 171.280 171.280 173.301 -2.021 RESID 150 (T): CA 60.880 60.880 60.926 -0.046 RESID 150 (T): CB 68.780 68.780 70.943 -2.163 RESID 150 (T): H 8.391 8.391 8.290 0.101 RESID 151 (N): N 122.630 122.630 124.987 -2.357 RESID 151 (N): HA 5.208 5.208 5.093 0.115 RESID 151 (N): C 176.840 176.840 174.268 2.572 RESID 151 (N): CA 52.370 52.370 51.845 0.525 RESID 151 (N): CB 38.760 38.760 39.713 -0.953 RESID 151 (N): H 8.258 8.258 9.150 -0.892 RESID 152 (G): N 112.460 112.460 111.511 0.949 RESID 152 (G): C 171.530 171.530 172.167 -0.637 RESID 152 (G): CA 42.610 42.610 45.644 -3.034 RESID 152 (G): H 8.936 8.936 8.035 0.901 RESID 153 (D): N 118.450 118.450 123.093 -4.643 RESID 153 (D): HA 4.641 4.641 4.838 -0.197 RESID 153 (D): C 175.820 175.820 175.164 0.656 RESID 153 (D): CA 53.480 53.480 51.725 1.755 RESID 153 (D): CB 41.800 41.800 42.076 -0.276 RESID 153 (D): H 8.152 8.152 7.956 0.196 RESID 154 (R): N 125.660 125.660 124.733 0.927 RESID 154 (R): HA 4.671 4.671 4.272 0.399 RESID 154 (R): C 176.270 176.270 175.512 0.758 RESID 154 (R): CA 55.970 55.970 56.018 -0.048 RESID 154 (R): CB 29.290 29.290 29.860 -0.570 RESID 154 (R): H 8.461 8.461 8.463 -0.002 RESID 155 (I): N 126.290 126.290 124.820 1.470 RESID 155 (I): HA 4.029 4.029 4.078 -0.049 RESID 155 (I): C 176.730 176.730 176.721 0.009 RESID 155 (I): CA 63.310 63.310 62.316 0.994 RESID 155 (I): CB 37.940 37.940 38.822 -0.882 RESID 155 (I): H 8.199 8.199 8.468 -0.269 RESID 156 (E): N 119.650 119.650 118.197 1.453 RESID 156 (E): HA 4.663 4.663 4.676 -0.013 RESID 156 (E): C 174.910 174.910 174.991 -0.081 RESID 156 (E): CA 54.460 54.460 52.988 1.472 RESID 156 (E): CB 31.790 31.790 30.556 1.234 RESID 156 (E): H 8.380 8.380 7.924 0.456 RESID 157 (P): HA 4.120 4.120 4.235 -0.115 RESID 157 (P): C 177.710 177.710 176.444 1.266 RESID 157 (P): CA 66.910 66.910 65.246 1.664 RESID 157 (P): CB 31.380 31.380 32.008 -0.628 RESID 158 (E): N 112.170 112.170 113.550 -1.380 RESID 158 (E): HA 4.541 4.541 4.771 -0.230 RESID 158 (E): C 174.890 174.890 174.565 0.325 RESID 158 (E): CA 57.080 57.080 55.754 1.326 RESID 158 (E): CB 30.370 30.370 29.964 0.406 RESID 158 (E): H 8.514 8.514 8.769 -0.255 RESID 159 (V): N 118.090 118.090 119.993 -1.903 RESID 159 (V): HA 5.244 5.244 4.459 0.785 RESID 159 (V): C 174.260 174.260 174.037 0.223 RESID 159 (V): CA 61.870 61.870 60.981 0.889 RESID 159 (V): CB 35.240 35.240 34.097 1.143 RESID 159 (V): H 7.489 7.489 7.621 -0.132 RESID 160 (V): N 124.000 124.000 126.747 -2.747 RESID 160 (V): HA 4.897 4.897 4.448 0.449 RESID 160 (V): C 172.900 172.900 173.345 -0.445 RESID 160 (V): CA 59.050 59.050 60.236 -1.186 RESID 160 (V): CB 35.040 35.040 35.474 -0.434 RESID 160 (V): H 9.061 9.061 8.781 0.280 RESID 161 (Q): N 124.850 124.850 122.839 2.011 RESID 161 (Q): HA 5.669 5.669 5.254 0.415 RESID 161 (Q): C 174.090 174.090 173.398 0.692 RESID 161 (Q): CA 53.870 53.870 53.559 0.311 RESID 161 (Q): CB 36.590 36.590 33.554 3.036 RESID 161 (Q): H 8.729 8.729 8.638 0.091 RESID 162 (W): N 125.290 125.290 123.494 1.796 RESID 162 (W): HA 4.932 4.932 5.030 -0.098 RESID 162 (W): C 174.970 174.970 175.215 -0.245 RESID 162 (W): CA 58.980 58.980 55.758 3.222 RESID 162 (W): CB 33.210 33.210 32.673 0.537 RESID 162 (W): H 9.737 9.737 9.475 0.262 RESID 163 (K): N 124.450 124.450 125.071 -0.621 RESID 163 (K): HA 4.949 4.949 4.867 0.082 RESID 163 (K): C 176.600 176.600 175.339 1.261 RESID 163 (K): CA 55.380 55.380 55.188 0.192 RESID 163 (K): CB 32.200 32.200 31.973 0.227 RESID 163 (K): H 8.607 8.607 8.568 0.039 RESID 164 (L): N 126.720 126.720 127.148 -0.428 RESID 164 (L): HA 4.412 4.412 4.611 -0.199 RESID 164 (L): C 176.240 176.240 175.719 0.521 RESID 164 (L): CA 55.710 55.710 54.221 1.489 RESID 164 (L): CB 42.070 42.070 42.965 -0.895 RESID 164 (L): H 8.421 8.421 9.045 -0.624 RESID 165 (K): N 124.100 124.100 123.966 0.134 RESID 165 (K): HA 4.567 4.567 4.912 -0.345 RESID 165 (K): C 174.700 174.700 174.425 0.275 RESID 165 (K): CA 54.140 54.140 53.326 0.814 RESID 165 (K): CB 33.070 33.070 33.938 -0.868 RESID 165 (K): H 8.478 8.478 8.518 -0.040 RESID 166 (P): HA 4.308 4.308 4.153 0.155 RESID 166 (P): C 176.680 176.680 177.822 -1.142 RESID 166 (P): CA 63.570 63.570 63.267 0.303 RESID 166 (P): CB 32.940 32.940 31.951 0.989 RESID 167 (G): N 108.330 108.330 109.269 -0.939 RESID 167 (G): C 173.420 173.420 174.178 -0.758 RESID 167 (G): CA 46.210 46.210 45.717 0.493 RESID 167 (G): H 7.569 7.569 8.694 -1.125 RESID 168 (V): N 109.980 109.980 116.318 -6.338 RESID 168 (V): HA 4.788 4.788 4.717 0.071 RESID 168 (V): C 176.480 176.480 174.582 1.898 RESID 168 (V): CA 59.050 59.050 59.853 -0.803 RESID 168 (V): CB 37.200 37.200 34.752 2.449 RESID 168 (V): H 6.866 6.866 7.401 -0.535 RESID 169 (V): N 125.260 125.260 120.512 4.748 RESID 169 (V): HA 4.753 4.753 5.077 -0.324 RESID 169 (V): C 176.760 176.760 175.168 1.592 RESID 169 (V): CA 62.650 62.650 59.981 2.669 RESID 169 (V): CB 32.150 32.150 34.422 -2.272 RESID 169 (V): H 8.860 8.860 8.279 0.581 RESID 170 (S): N 124.570 124.570 124.553 0.017 RESID 170 (S): HA 4.986 4.986 4.929 0.057 RESID 170 (S): C 172.580 172.580 172.998 -0.418 RESID 170 (S): CA 59.120 59.120 56.952 2.168 RESID 170 (S): CB 66.220 66.220 66.438 -0.218 RESID 170 (S): H 8.861 8.861 9.237 -0.376 RESID 171 (T): N 114.410 114.410 116.928 -2.518 RESID 171 (T): HA 4.854 4.854 4.650 0.204 RESID 171 (T): C 174.240 174.240 173.920 0.320 RESID 171 (T): CA 60.820 60.820 61.222 -0.402 RESID 171 (T): CB 71.260 71.260 69.445 1.815 RESID 171 (T): H 8.426 8.426 8.609 -0.183 RESID 172 (M): N 123.120 123.120 127.051 -3.931 RESID 172 (M): HA 4.641 4.641 4.678 -0.037 RESID 172 (M): C 174.230 174.230 174.484 -0.254 RESID 172 (M): CA 55.380 55.380 54.670 0.710 RESID 172 (M): CB 35.690 35.690 34.959 0.731 RESID 172 (M): H 8.340 8.340 9.085 -0.745 RESID 173 (S): N 116.190 116.190 118.629 -2.439 RESID 173 (S): HA 5.369 5.369 5.701 -0.332 RESID 173 (S): C 174.750 174.750 172.466 2.284 RESID 173 (S): CA 56.890 56.890 56.636 0.254 RESID 173 (S): CB 65.960 65.960 65.871 0.089 RESID 173 (S): H 8.587 8.587 8.627 -0.040 RESID 174 (A): N 127.330 127.330 127.861 -0.531 RESID 174 (A): HA 5.387 5.387 5.235 0.152 RESID 174 (A): C 174.260 174.260 174.950 -0.690 RESID 174 (A): CA 52.700 52.700 51.709 0.991 RESID 174 (A): CB 23.370 23.370 23.339 0.031 RESID 174 (A): H 9.026 9.026 9.148 -0.122 RESID 175 (Q): N 117.210 117.210 122.576 -5.366 RESID 175 (Q): HA 5.610 5.610 5.529 0.081 RESID 175 (Q): C 173.590 173.590 174.265 -0.675 RESID 175 (Q): CA 54.400 54.400 54.095 0.305 RESID 175 (Q): CB 33.200 33.200 32.897 0.303 RESID 175 (Q): H 8.379 8.379 9.118 -0.739 RESID 176 (A): N 122.060 122.060 124.811 -2.751 RESID 176 (A): HA 4.656 4.656 4.622 0.034 RESID 176 (A): C 174.200 174.200 174.848 -0.648 RESID 176 (A): CA 51.710 51.710 51.846 -0.136 RESID 176 (A): CB 24.360 24.360 21.914 2.446 RESID 176 (A): H 8.749 8.749 8.995 -0.246 RESID 177 (R): N 119.960 119.960 123.607 -3.647 RESID 177 (R): HA 5.534 5.534 4.383 1.151 RESID 177 (R): C 176.370 176.370 174.610 1.760 RESID 177 (R): CA 54.660 54.660 55.581 -0.921 RESID 177 (R): CB 32.610 32.610 31.423 1.187 RESID 177 (R): H 7.795 7.795 8.544 -0.749 RESID 178 (Y): N 121.900 121.900 121.689 0.211 RESID 178 (Y): HA 4.692 4.692 4.743 -0.051 RESID 178 (Y): C 173.740 173.740 175.494 -1.754 RESID 178 (Y): CA 58.260 58.260 55.148 3.111 RESID 178 (Y): CB 37.850 37.850 40.871 -3.021 RESID 178 (Y): H 8.574 8.574 8.643 -0.069 RESID 179 (T): N 116.560 116.560 115.482 1.078 RESID 179 (T): HA 3.723 3.723 4.210 -0.487 RESID 179 (T): C 173.170 173.170 174.608 -1.438 RESID 179 (T): CA 63.770 63.770 61.776 1.994 RESID 179 (T): CB 70.610 70.610 68.629 1.981 RESID 179 (T): H 8.254 8.254 8.458 -0.204 RESID 180 (D): N 125.790 125.790 126.675 -0.885 RESID 180 (D): HA 4.296 4.296 4.580 -0.284 RESID 180 (D): C 175.690 175.690 177.066 -1.376 RESID 180 (D): CA 51.910 51.910 54.053 -2.143 RESID 180 (D): CB 41.980 41.980 41.184 0.795 RESID 180 (D): H 8.175 8.175 7.985 0.190 RESID 181 (P): HA 4.337 4.337 4.305 0.032 RESID 181 (P): C 177.880 177.880 177.302 0.578 RESID 181 (P): CA 64.490 64.490 64.713 -0.223 RESID 181 (P): CB 32.220 32.220 31.976 0.244 RESID 182 (N): N 117.380 117.380 113.996 3.384 RESID 182 (N): HA 4.651 4.651 4.540 0.111 RESID 182 (N): C 175.950 175.950 174.961 0.989 RESID 182 (N): CA 54.590 54.590 53.463 1.127 RESID 182 (N): CB 39.030 39.030 37.892 1.138 RESID 182 (N): H 8.539 8.539 8.009 0.530 RESID 183 (T): N 112.320 112.320 113.558 -1.238 RESID 183 (T): HA 4.313 4.313 3.982 0.331 RESID 183 (T): C 174.800 174.800 173.754 1.046 RESID 183 (T): CA 62.520 62.520 63.357 -0.837 RESID 183 (T): CB 70.020 70.020 67.755 2.265 RESID 183 (T): H 7.733 7.733 7.749 -0.016 RESID 184 (R): N 123.680 123.680 123.548 0.132 RESID 184 (R): HA 4.378 4.378 4.559 -0.181 RESID 184 (R): H 7.902 7.902 8.264 -0.362 N HA C CA CB H RESID 17 (E): -1.770 0.350 1.170 -0.296 1.898 -0.290 RESID 18 (N): 2.577 0.127 -0.230 -1.127 -0.489 0.556 RESID 19 (L): 1.574 -0.234 2.103 1.726 -0.565 0.347 RESID 20 (Y): -5.558 0.114 -0.467 -0.749 1.903 -0.555 RESID 21 (F): -2.563 0.293 -0.800 -2.314 0.330 -0.148 RESID 22 (Q): 3.574 -0.273 1.690 0.281 -1.691 0.248 RESID 23 (G): -3.104 ----- -0.315 0.319 ----- -1.129 RESID 26 (L): ----- -0.681 0.948 2.537 -0.443 ----- RESID 27 (R): 6.759 -0.204 -0.667 0.813 0.989 -0.359 RESID 28 (V): -1.358 0.104 1.002 -0.653 0.971 0.233 RESID 29 (R): -0.250 -0.240 -0.065 0.716 1.534 -0.344 RESID 30 (A): -2.837 0.204 -0.352 0.335 0.704 -0.471 RESID 31 (S): 0.647 0.016 0.452 -0.476 0.126 -0.284 RESID 32 (I): -0.718 0.534 0.867 0.063 -0.034 -0.363 RESID 33 (T): 1.846 -0.437 -0.323 0.140 0.305 0.585 RESID 34 (I): 0.031 -0.238 1.441 1.742 -0.020 -0.505 RESID 35 (S): 0.149 0.148 0.550 -0.234 1.585 0.453 RESID 36 (P): ----- ----- -0.779 0.664 0.176 ----- RESID 37 (D): -2.804 0.130 -2.708 -0.691 -0.345 -0.508 RESID 38 (D): -0.180 -0.379 -1.514 0.364 -3.404 0.464 RESID 39 (L): -5.333 -0.209 3.217 -0.892 0.290 -0.290 RESID 40 (V): -3.803 0.136 0.360 1.133 -0.436 0.929 RESID 41 (S): 3.271 0.303 -1.017 0.079 0.719 -0.248 RESID 42 (G): 2.907 ----- 0.086 1.612 ----- -0.284 RESID 43 (E): -0.443 0.156 0.404 -0.327 0.869 -0.367 RESID 44 (I): -1.258 0.607 -0.048 -0.458 2.810 0.093 RESID 45 (I): -1.896 -0.058 0.124 1.065 2.209 0.230 RESID 46 (A): -2.396 -0.142 -1.901 0.794 0.238 -0.287 RESID 47 (A): -1.311 0.315 -1.457 0.689 1.599 -0.205 RESID 48 (A): -4.417 0.332 -2.051 1.368 1.410 0.259 RESID 53 (S): ----- ----- -0.163 0.123 0.380 ----- RESID 54 (K): 2.214 -0.034 0.215 -0.213 -0.028 0.250 RESID 55 (D): 0.059 -0.205 0.867 0.397 0.712 -0.523 RESID 56 (T): -5.124 -0.206 2.603 0.779 -0.709 0.414 RESID 57 (G): 0.175 ----- -0.186 0.697 ----- 1.108 RESID 58 (P): ----- -0.261 -1.302 0.993 0.196 ----- RESID 59 (A): 0.779 0.145 0.210 -0.905 2.896 0.168 RESID 60 (L): -3.804 0.339 -0.968 -1.177 -0.084 -0.083 RESID 61 (D): -8.142 -0.241 1.123 -0.046 -0.652 -0.950 RESID 62 (G): -1.790 ----- -0.327 0.617 ----- 0.117 RESID 63 (D): -3.274 -0.137 0.815 1.275 1.317 -0.032 RESID 64 (V): -6.961 -0.002 1.004 -0.251 1.034 0.280 RESID 65 (P): ----- 0.137 ----- ----- ----- ----- RESID 66 (F): 0.057 0.391 ----- ----- ----- -1.776 RESID 67 (S): -1.990 -0.023 -1.216 1.065 ----- -0.326 RESID 68 (Q): 1.757 0.163 0.271 0.185 -0.620 0.597 RESID 69 (K): 1.729 0.033 0.268 1.769 -0.252 0.215 RESID 70 (V): -2.569 0.130 -0.601 1.030 1.583 -0.173 RESID 71 (A): -3.955 0.150 1.027 0.682 0.992 -0.338 RESID 72 (V): 1.391 0.064 0.045 0.325 1.792 0.406 RESID 73 (S): -1.542 0.025 0.476 0.560 0.427 0.362 RESID 74 (N): -0.001 0.079 -0.334 1.666 0.139 0.178 RESID 75 (Y): 3.231 -0.130 -0.023 -0.210 0.953 -0.744 RESID 76 (D): 1.998 -0.105 0.190 0.641 -0.511 -0.273 RESID 77 (S): -0.102 -0.086 1.109 1.454 -0.227 -0.193 RESID 78 (D): 3.639 -0.070 -1.199 0.371 0.217 0.195 RESID 79 (G): 1.807 ----- 0.180 0.027 ----- 0.472 RESID 80 (Y): -0.330 -0.608 0.378 1.089 -0.471 0.240 RESID 81 (V): 0.418 -0.085 0.679 -0.225 0.980 0.033 RESID 82 (G): -2.652 ----- 1.893 1.196 ----- -0.873 RESID 83 (S): 7.213 0.036 -3.048 1.207 1.019 0.352 RESID 84 (Q): 1.795 0.040 -0.530 -0.252 -0.332 -0.137 RESID 85 (A): 0.145 0.461 0.607 -0.428 1.800 0.306 RESID 86 (V): -5.588 0.135 0.645 -0.176 1.497 -0.371 RESID 87 (F): -2.668 0.162 0.790 -0.388 -0.192 -0.736 RESID 88 (S): -1.786 0.196 -0.902 0.088 -0.392 -0.765 RESID 89 (D): 1.190 -0.252 0.078 0.312 -0.752 -0.293 RESID 90 (L): 3.274 -0.554 0.935 2.114 -2.186 1.077 RESID 91 (T): -2.178 -0.353 0.588 1.628 -0.197 0.061 RESID 92 (F): -5.255 0.170 2.384 -4.053 -3.309 0.482 RESID 93 (A): -0.663 0.126 1.359 -0.006 0.698 -0.635 RESID 94 (E): 0.682 -0.151 -0.603 0.827 0.864 -0.325 RESID 95 (L): -4.193 -0.158 1.763 0.087 ----- -0.092 RESID 96 (P): ----- ----- 1.342 0.466 0.600 ----- RESID 97 (Q): -3.915 0.046 -0.548 -1.083 0.249 -0.087 RESID 98 (L): 4.559 -0.617 0.408 0.431 1.309 -0.075 RESID 99 (A): -2.765 -0.285 -2.062 0.087 0.294 -0.215 RESID 100 (N): -5.292 -0.068 -1.606 -1.703 0.767 -0.212 RESID 101 (M): -3.905 -0.297 -2.470 0.098 2.826 0.033 RESID 102 (N): -2.852 0.368 -2.773 -2.384 4.779 -0.765 RESID 103 (S): ----- ----- -0.313 -0.451 0.527 ----- RESID 104 (D): 0.060 0.299 -0.842 -0.246 0.440 0.754 RESID 105 (A): 2.304 -0.165 -1.296 -0.166 -0.740 0.177 RESID 106 (A): -0.863 -0.272 -0.025 1.754 -1.689 -0.299 RESID 107 (G): -1.773 ----- 1.337 -0.071 ----- 0.201 RESID 108 (V): 3.899 0.104 -0.256 0.857 -1.094 0.372 RESID 109 (N): -1.019 0.144 -1.317 0.344 2.803 0.003 RESID 110 (L): -1.859 0.100 -2.448 1.014 0.611 -0.721 RESID 111 (S): -2.378 -0.064 0.375 -0.500 0.983 -0.421 RESID 112 (L): 0.081 -0.169 0.112 -1.061 1.290 0.062 RESID 113 (R): -4.172 -0.048 -1.030 0.547 -0.971 -0.588 RESID 114 (R): -0.469 0.519 0.106 -0.852 2.236 0.111 RESID 115 (N): -0.571 0.011 0.075 -0.627 0.945 0.341 RESID 116 (G): 2.543 ----- ----- ----- ----- 0.603 RESID 117 (N): 2.307 -0.504 -2.902 0.165 -1.260 0.581 RESID 118 (I): 1.982 0.019 0.818 -0.026 0.431 -0.308 RESID 119 (V): 3.720 -0.051 -0.909 1.788 0.386 0.964 RESID 120 (I): 4.108 -0.565 1.240 2.278 0.659 -0.253 RESID 121 (L): 5.124 0.145 1.227 0.537 -0.399 0.286 RESID 122 (E): -0.277 -0.063 0.475 0.850 0.780 -0.278 RESID 123 (G): -1.673 ----- 0.332 0.466 ----- -0.083 RESID 124 (R): -0.692 -0.136 -0.557 1.124 -0.223 0.070 RESID 125 (A): -1.635 0.113 -0.580 0.614 0.104 -0.353 RESID 126 (D): -3.952 -0.201 -0.091 0.504 -1.566 -0.044 RESID 127 (L): -1.249 -0.126 1.417 1.834 0.062 -0.939 RESID 128 (T): 1.344 -0.626 -0.308 1.270 0.579 0.403 RESID 129 (S): -1.808 -0.164 -0.222 0.363 0.410 0.322 RESID 130 (V): -0.627 -0.010 -1.332 0.161 -1.173 0.234 RESID 133 (P): ----- ----- 0.639 0.384 -0.148 ----- RESID 134 (D): -0.504 0.266 -0.185 0.265 0.953 0.299 RESID 135 (A): 1.404 -0.359 -0.269 2.269 -0.209 0.167 RESID 136 (D): 1.817 -0.324 -1.146 -0.235 -1.497 0.061 RESID 137 (V): -0.091 -0.021 -0.283 0.607 -0.795 -0.031 RESID 138 (E): 0.966 0.053 -0.928 0.478 2.288 -0.839 RESID 139 (L): -0.618 0.239 -0.220 -0.151 1.150 -0.286 RESID 140 (T): 0.118 0.268 0.057 1.027 -0.017 -0.314 RESID 141 (V): -0.525 -0.441 -0.998 0.824 -0.010 0.323 RESID 142 (A): 0.254 0.367 0.391 1.036 -0.218 -0.301 RESID 143 (F): 2.797 -0.813 0.985 2.600 0.250 0.681 RESID 144 (P): ----- 0.243 -1.323 0.356 0.743 ----- RESID 145 (A): -1.873 -0.161 -1.861 -1.473 2.772 -1.008 RESID 146 (A): -3.240 -1.135 2.165 0.701 -2.374 0.270 RESID 147 (V): -1.068 -0.323 1.333 0.859 -1.149 -0.832 RESID 148 (T): -0.124 -0.232 0.421 -0.100 -1.256 0.459 RESID 149 (S): -0.776 -0.155 0.783 -0.874 -0.838 -0.546 RESID 150 (T): 0.703 0.440 -2.021 -0.046 -2.163 0.101 RESID 151 (N): -2.357 0.115 2.572 0.525 -0.953 -0.892 RESID 152 (G): 0.949 ----- -0.637 -3.034 ----- 0.901 RESID 153 (D): -4.643 -0.197 0.656 1.755 -0.276 0.196 RESID 154 (R): 0.927 0.399 0.758 -0.048 -0.570 -0.002 RESID 155 (I): 1.470 -0.049 0.009 0.994 -0.882 -0.269 RESID 156 (E): 1.453 -0.013 -0.081 1.472 1.234 0.456 RESID 157 (P): ----- -0.115 1.266 1.664 -0.628 ----- RESID 158 (E): -1.380 -0.230 0.325 1.326 0.406 -0.255 RESID 159 (V): -1.903 0.785 0.223 0.889 1.143 -0.132 RESID 160 (V): -2.747 0.449 -0.445 -1.186 -0.434 0.280 RESID 161 (Q): 2.011 0.415 0.692 0.311 3.036 0.091 RESID 162 (W): 1.796 -0.098 -0.245 3.222 0.537 0.262 RESID 163 (K): -0.621 0.082 1.261 0.192 0.227 0.039 RESID 164 (L): -0.428 -0.199 0.521 1.489 -0.895 -0.624 RESID 165 (K): 0.134 -0.345 0.275 0.814 -0.868 -0.040 RESID 166 (P): ----- 0.155 -1.142 0.303 0.989 ----- RESID 167 (G): -0.939 ----- -0.758 0.493 ----- -1.125 RESID 168 (V): -6.338 0.071 1.898 -0.803 2.449 -0.535 RESID 169 (V): 4.748 -0.324 1.592 2.669 -2.272 0.581 RESID 170 (S): 0.017 0.057 -0.418 2.168 -0.218 -0.376 RESID 171 (T): -2.518 0.204 0.320 -0.402 1.815 -0.183 RESID 172 (M): -3.931 -0.037 -0.254 0.710 0.731 -0.745 RESID 173 (S): -2.439 -0.332 2.284 0.254 0.089 -0.040 RESID 174 (A): -0.531 0.152 -0.690 0.991 0.031 -0.122 RESID 175 (Q): -5.366 0.081 -0.675 0.305 0.303 -0.739 RESID 176 (A): -2.751 0.034 -0.648 -0.136 2.446 -0.246 RESID 177 (R): -3.647 1.151 1.760 -0.921 1.187 -0.749 RESID 178 (Y): 0.211 -0.051 -1.754 3.111 -3.021 -0.069 RESID 179 (T): 1.078 -0.487 -1.438 1.994 1.981 -0.204 RESID 180 (D): -0.885 -0.284 -1.376 -2.143 0.795 0.190 RESID 181 (P): ----- 0.032 0.578 -0.223 0.244 ----- RESID 182 (N): 3.384 0.111 0.989 1.127 1.138 0.530 RESID 183 (T): -1.238 0.331 1.046 -0.837 2.265 -0.016 RESID 184 (R): 0.132 -0.181 ----- ----- ----- -0.362 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 149 Average Difference: 0.620 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 167 Average Difference: 0.012 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 157 Average Difference: -0.014 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 157 Average Difference: -0.372 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 145 Average Difference: -0.322 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 149 Average Difference: 0.074 +/- 0.479 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 122.347 -1.897 RESID 16 (R): HA 4.257 4.257 4.553 -0.296 RESID 16 (R): C 176.490 176.490 175.332 1.158 RESID 16 (R): CA 56.460 56.460 56.045 0.415 RESID 16 (R): CB 30.980 30.980 30.794 0.186 RESID 16 (R): H 8.246 8.246 8.326 -0.080 RESID 17 (E): N 121.190 121.190 122.437 -1.247 RESID 17 (E): HA 4.178 4.178 4.372 -0.194 RESID 17 (E): C 176.230 176.230 175.568 0.662 RESID 17 (E): CA 57.270 57.270 56.398 0.872 RESID 17 (E): CB 30.180 30.180 31.598 -1.418 RESID 17 (E): H 8.598 8.598 8.502 0.096 RESID 18 (N): N 119.050 119.050 120.372 -1.322 RESID 18 (N): HA 4.613 4.613 4.580 0.033 RESID 18 (N): C 174.970 174.970 174.419 0.551 RESID 18 (N): CA 53.410 53.410 53.511 -0.101 RESID 18 (N): CB 39.000 39.000 38.665 0.335 RESID 18 (N): H 8.347 8.347 8.838 -0.491 RESID 19 (L): N 122.080 122.080 124.550 -2.470 RESID 19 (L): HA 4.180 4.180 4.292 -0.112 RESID 19 (L): C 176.930 176.930 175.725 1.205 RESID 19 (L): CA 55.570 55.570 54.265 1.305 RESID 19 (L): CB 42.620 42.620 40.523 2.096 RESID 19 (L): H 8.022 8.022 8.244 -0.222 RESID 20 (Y): N 119.750 119.750 121.662 -1.912 RESID 20 (Y): HA 4.490 4.490 4.649 -0.159 RESID 20 (Y): C 175.560 175.560 175.856 -0.296 RESID 20 (Y): CA 57.950 57.950 56.550 1.400 RESID 20 (Y): CB 38.850 38.850 38.395 0.455 RESID 20 (Y): H 8.005 8.005 7.477 0.528 RESID 21 (F): N 121.300 121.300 125.095 -3.795 RESID 21 (F): HA 4.537 4.537 4.256 0.281 RESID 21 (F): C 175.350 175.350 174.222 1.128 RESID 21 (F): CA 58.210 58.210 58.391 -0.181 RESID 21 (F): CB 39.940 39.940 38.283 1.657 RESID 21 (F): H 8.118 8.118 9.187 -1.069 RESID 22 (Q): N 122.100 122.100 120.930 1.170 RESID 22 (Q): HA 4.257 4.257 4.289 -0.032 RESID 22 (Q): C 175.760 175.760 174.995 0.765 RESID 22 (Q): CA 56.020 56.020 54.166 1.854 RESID 22 (Q): CB 29.750 29.750 28.734 1.016 RESID 22 (Q): H 8.202 8.202 8.518 -0.316 RESID 23 (G): N 108.260 108.260 109.084 -0.824 RESID 23 (G): C 173.340 173.340 173.683 -0.343 RESID 23 (G): CA 45.340 45.340 45.404 -0.064 RESID 23 (G): H 7.529 7.529 7.469 0.060 RESID 26 (L): HA 4.882 4.882 5.649 -0.767 RESID 26 (L): C 175.590 175.590 175.363 0.227 RESID 26 (L): CA 55.430 55.430 53.412 2.018 RESID 26 (L): CB 46.040 46.040 45.603 0.437 RESID 27 (R): N 127.470 127.470 120.995 6.475 RESID 27 (R): HA 5.102 5.102 4.939 0.163 RESID 27 (R): C 173.540 173.540 174.716 -1.176 RESID 27 (R): CA 55.200 55.200 54.851 0.349 RESID 27 (R): CB 34.210 34.210 32.468 1.742 RESID 27 (R): H 9.050 9.050 9.229 -0.179 RESID 28 (V): N 126.200 126.200 124.711 1.489 RESID 28 (V): HA 5.181 5.181 5.115 0.066 RESID 28 (V): C 175.070 175.070 174.271 0.799 RESID 28 (V): CA 60.420 60.420 60.647 -0.227 RESID 28 (V): CB 34.950 34.950 33.172 1.778 RESID 28 (V): H 9.256 9.256 8.775 0.481 RESID 29 (R): N 125.660 125.660 128.680 -3.020 RESID 29 (R): HA 5.261 5.261 5.475 -0.214 RESID 29 (R): C 174.450 174.450 174.065 0.385 RESID 29 (R): CA 54.090 54.090 54.116 -0.026 RESID 29 (R): CB 34.140 34.140 33.973 0.167 RESID 29 (R): H 8.896 8.896 9.224 -0.328 RESID 30 (A): N 126.340 126.340 131.533 -5.193 RESID 30 (A): HA 5.469 5.469 5.229 0.240 RESID 30 (A): C 175.320 175.320 175.656 -0.336 RESID 30 (A): CA 50.510 50.510 50.193 0.317 RESID 30 (A): CB 22.710 22.710 20.878 1.832 RESID 30 (A): H 8.904 8.904 9.337 -0.433 RESID 31 (S): N 119.770 119.770 121.325 -1.555 RESID 31 (S): HA 5.623 5.623 5.680 -0.057 RESID 31 (S): C 173.740 173.740 173.471 0.269 RESID 31 (S): CA 56.240 56.240 56.500 -0.260 RESID 31 (S): CB 64.840 64.840 63.812 1.028 RESID 31 (S): H 8.985 8.985 9.134 -0.149 RESID 32 (I): N 121.310 121.310 121.989 -0.679 RESID 32 (I): HA 5.247 5.247 4.852 0.395 RESID 32 (I): C 174.970 174.970 174.074 0.896 RESID 32 (I): CA 59.510 59.510 59.862 -0.352 RESID 32 (I): CB 41.850 41.850 42.415 -0.565 RESID 32 (I): H 8.936 8.936 9.363 -0.427 RESID 33 (T): N 122.930 122.930 121.745 1.185 RESID 33 (T): HA 4.881 4.881 5.341 -0.460 RESID 33 (T): C 172.590 172.590 172.926 -0.336 RESID 33 (T): CA 61.930 61.930 61.648 0.282 RESID 33 (T): CB 71.130 71.130 70.812 0.318 RESID 33 (T): H 9.679 9.679 9.102 0.577 RESID 34 (I): N 128.720 128.720 128.831 -0.111 RESID 34 (I): HA 4.615 4.615 5.027 -0.412 RESID 34 (I): C 175.170 175.170 173.926 1.244 RESID 34 (I): CA 60.680 60.680 58.950 1.730 RESID 34 (I): CB 40.430 40.430 40.417 0.013 RESID 34 (I): H 8.644 8.644 9.059 -0.415 RESID 35 (S): N 125.340 125.340 125.626 -0.286 RESID 35 (S): HA 4.897 4.897 4.987 -0.090 RESID 35 (S): C 173.700 173.700 173.707 -0.007 RESID 35 (S): CA 56.370 56.370 56.287 0.083 RESID 35 (S): CB 64.510 64.510 62.739 1.771 RESID 35 (S): H 9.413 9.413 9.123 0.290 RESID 36 (P): C 175.420 175.420 177.094 -1.674 RESID 36 (P): CA 64.680 64.680 64.719 -0.039 RESID 36 (P): CB 31.770 31.770 31.741 0.029 RESID 37 (D): N 114.040 114.040 117.376 -3.336 RESID 37 (D): HA 4.642 4.642 4.507 0.135 RESID 37 (D): C 173.770 173.770 176.251 -2.481 RESID 37 (D): CA 53.490 53.490 53.856 -0.366 RESID 37 (D): CB 40.490 40.490 40.737 -0.247 RESID 37 (D): H 7.679 7.679 7.984 -0.305 RESID 38 (D): N 116.030 116.030 115.732 0.298 RESID 38 (D): HA 3.969 3.969 4.195 -0.226 RESID 38 (D): C 172.640 172.640 174.122 -1.482 RESID 38 (D): CA 55.550 55.550 55.179 0.371 RESID 38 (D): CB 36.360 36.360 39.648 -3.288 RESID 38 (D): H 8.368 8.368 8.083 0.285 RESID 39 (L): N 113.820 113.820 120.207 -6.387 RESID 39 (L): HA 5.232 5.232 5.275 -0.043 RESID 39 (L): C 177.910 177.910 174.683 3.227 RESID 39 (L): CA 52.750 52.750 54.081 -1.331 RESID 39 (L): CB 45.250 45.250 43.891 1.359 RESID 39 (L): H 7.086 7.086 7.341 -0.255 RESID 40 (V): N 122.460 122.460 128.422 -5.962 RESID 40 (V): HA 5.035 5.035 4.825 0.210 RESID 40 (V): C 175.160 175.160 174.843 0.317 RESID 40 (V): CA 62.090 62.090 61.053 1.037 RESID 40 (V): CB 34.410 34.410 33.820 0.590 RESID 40 (V): H 10.020 10.020 9.320 0.700 RESID 41 (S): N 121.400 121.400 119.800 1.600 RESID 41 (S): HA 5.077 5.077 4.824 0.253 RESID 41 (S): C 171.710 171.710 172.768 -1.058 RESID 41 (S): CA 56.500 56.500 56.503 -0.003 RESID 41 (S): CB 66.850 66.850 66.101 0.749 RESID 41 (S): H 8.858 8.858 9.074 -0.216 RESID 42 (G): N 108.790 108.790 106.221 2.569 RESID 42 (G): C 170.990 170.990 171.005 -0.015 RESID 42 (G): CA 47.100 47.100 45.520 1.581 RESID 42 (G): H 7.738 7.738 8.090 -0.352 RESID 43 (E): N 117.740 117.740 118.206 -0.466 RESID 43 (E): HA 5.418 5.418 5.312 0.106 RESID 43 (E): C 175.080 175.080 174.803 0.277 RESID 43 (E): CA 54.470 54.470 54.619 -0.149 RESID 43 (E): CB 34.550 34.550 33.730 0.820 RESID 43 (E): H 8.506 8.506 8.891 -0.385 RESID 44 (I): N 122.500 122.500 123.753 -1.253 RESID 44 (I): HA 5.020 5.020 4.764 0.256 RESID 44 (I): C 174.100 174.100 174.437 -0.337 RESID 44 (I): CA 59.930 59.930 60.245 -0.315 RESID 44 (I): CB 43.270 43.270 40.259 3.011 RESID 44 (I): H 9.355 9.355 9.217 0.138 RESID 45 (I): N 126.970 126.970 128.764 -1.794 RESID 45 (I): HA 4.211 4.211 4.293 -0.082 RESID 45 (I): C 173.920 173.920 173.919 0.001 RESID 45 (I): CA 60.690 60.690 59.526 1.164 RESID 45 (I): CB 41.580 41.580 39.787 1.793 RESID 45 (I): H 9.053 9.053 9.137 -0.084 RESID 46 (A): N 128.540 128.540 130.504 -1.964 RESID 46 (A): HA 4.950 4.950 5.179 -0.229 RESID 46 (A): C 173.270 173.270 175.008 -1.738 RESID 46 (A): CA 50.840 50.840 49.995 0.845 RESID 46 (A): CB 21.020 21.020 21.201 -0.180 RESID 46 (A): H 8.611 8.611 8.965 -0.354 RESID 47 (A): N 124.920 124.920 126.129 -1.209 RESID 47 (A): HA 5.210 5.210 4.824 0.386 RESID 47 (A): C 173.720 173.720 175.075 -1.355 RESID 47 (A): CA 51.160 51.160 50.550 0.610 RESID 47 (A): CB 24.340 24.340 22.085 2.255 RESID 47 (A): H 9.068 9.068 9.088 -0.020 RESID 48 (A): N 120.770 120.770 126.924 -6.154 RESID 48 (A): HA 5.609 5.609 5.500 0.109 RESID 48 (A): C 173.850 173.850 175.772 -1.922 RESID 48 (A): CA 51.160 51.160 49.456 1.704 RESID 48 (A): CB 23.920 23.920 22.483 1.437 RESID 48 (A): H 9.460 9.460 9.114 0.346 RESID 53 (S): C 174.960 174.960 175.353 -0.393 RESID 53 (S): CA 61.450 61.450 61.173 0.277 RESID 53 (S): CB 63.490 63.490 63.224 0.266 RESID 54 (K): N 120.010 120.010 118.906 1.104 RESID 54 (K): HA 4.434 4.434 4.377 0.057 RESID 54 (K): C 176.020 176.020 176.239 -0.219 RESID 54 (K): CA 55.670 55.670 55.906 -0.236 RESID 54 (K): CB 32.790 32.790 32.733 0.058 RESID 54 (K): H 8.065 8.065 7.999 0.066 RESID 55 (D): N 121.500 121.500 120.644 0.856 RESID 55 (D): HA 4.570 4.570 4.626 -0.056 RESID 55 (D): C 176.210 176.210 175.936 0.274 RESID 55 (D): CA 54.590 54.590 54.877 -0.287 RESID 55 (D): CB 42.120 42.120 41.609 0.511 RESID 55 (D): H 7.342 7.342 7.655 -0.313 RESID 56 (T): N 115.620 115.620 119.653 -4.033 RESID 56 (T): HA 4.351 4.351 4.466 -0.115 RESID 56 (T): C 175.850 175.850 173.278 2.572 RESID 56 (T): CA 61.770 61.770 60.451 1.319 RESID 56 (T): CB 69.370 69.370 69.383 -0.013 RESID 56 (T): H 8.279 8.279 8.258 0.021 RESID 57 (G): N 109.740 109.740 110.102 -0.362 RESID 57 (G): C 171.580 171.580 171.612 -0.032 RESID 57 (G): CA 45.570 45.570 44.921 0.649 RESID 57 (G): H 8.392 8.392 7.558 0.834 RESID 58 (P): HA 4.242 4.242 4.357 -0.115 RESID 58 (P): C 175.250 175.250 176.442 -1.192 RESID 58 (P): CA 63.580 63.580 63.012 0.568 RESID 58 (P): CB 32.650 32.650 32.481 0.169 RESID 59 (A): N 125.720 125.720 124.995 0.725 RESID 59 (A): HA 4.551 4.551 4.397 0.154 RESID 59 (A): C 177.290 177.290 177.193 0.097 RESID 59 (A): CA 50.910 50.910 50.947 -0.037 RESID 59 (A): CB 21.770 21.770 20.399 1.371 RESID 59 (A): H 8.519 8.519 8.076 0.443 RESID 60 (L): N 121.740 121.740 121.499 0.241 RESID 60 (L): HA 4.784 4.784 4.355 0.429 RESID 60 (L): C 175.420 175.420 177.024 -1.604 RESID 60 (L): CA 53.280 53.280 54.454 -1.174 RESID 60 (L): CB 42.590 42.590 42.570 0.020 RESID 60 (L): H 8.363 8.363 7.955 0.408 RESID 61 (D): N 117.480 117.480 123.551 -6.071 RESID 61 (D): HA 4.559 4.559 4.763 -0.204 RESID 61 (D): C 177.190 177.190 175.489 1.701 RESID 61 (D): CA 53.890 53.890 53.486 0.404 RESID 61 (D): CB 41.170 41.170 41.528 -0.358 RESID 61 (D): H 7.758 7.758 8.583 -0.825 RESID 62 (G): N 109.820 109.820 112.319 -2.499 RESID 62 (G): C 173.360 173.360 172.844 0.516 RESID 62 (G): CA 45.130 45.130 45.042 0.088 RESID 62 (G): H 8.656 8.656 8.162 0.494 RESID 63 (D): N 121.160 121.160 122.439 -1.279 RESID 63 (D): HA 4.502 4.502 4.527 -0.025 RESID 63 (D): C 176.020 176.020 175.841 0.179 RESID 63 (D): CA 55.100 55.100 53.891 1.209 RESID 63 (D): CB 41.720 41.720 41.008 0.712 RESID 63 (D): H 8.099 8.099 7.997 0.102 RESID 64 (V): N 114.530 114.530 122.049 -7.519 RESID 64 (V): HA 4.441 4.441 4.550 -0.109 RESID 64 (V): C 175.410 175.410 174.653 0.757 RESID 64 (V): CA 57.510 57.510 57.895 -0.385 RESID 64 (V): CB 33.800 33.800 33.226 0.574 RESID 64 (V): H 7.721 7.721 7.694 0.027 RESID 65 (P): HA 4.475 4.475 4.358 0.117 RESID 66 (F): N 113.770 113.770 114.043 -0.273 RESID 66 (F): HA 5.285 5.285 4.962 0.323 RESID 66 (F): H 5.717 5.717 7.366 -1.649 RESID 67 (S): N 116.550 116.550 118.364 -1.814 RESID 67 (S): HA 4.037 4.037 3.990 0.047 RESID 67 (S): C 175.300 175.300 176.477 -1.177 RESID 67 (S): CA 63.030 63.030 61.909 1.121 RESID 67 (S): H 7.521 7.521 7.923 -0.402 RESID 68 (Q): N 120.360 120.360 119.041 1.319 RESID 68 (Q): HA 4.421 4.421 4.241 0.180 RESID 68 (Q): C 177.110 177.110 176.835 0.275 RESID 68 (Q): CA 58.130 58.130 58.112 0.018 RESID 68 (Q): CB 27.340 27.340 28.097 -0.757 RESID 68 (Q): H 9.197 9.197 8.420 0.777 RESID 69 (K): N 118.620 118.620 116.692 1.928 RESID 69 (K): HA 4.598 4.598 4.586 0.012 RESID 69 (K): C 175.180 175.180 174.795 0.385 RESID 69 (K): CA 57.480 57.480 55.647 1.833 RESID 69 (K): CB 34.170 34.170 34.759 -0.589 RESID 69 (K): H 8.465 8.465 8.191 0.274 RESID 70 (V): N 117.230 117.230 119.719 -2.489 RESID 70 (V): HA 4.979 4.979 4.792 0.187 RESID 70 (V): C 173.500 173.500 173.998 -0.498 RESID 70 (V): CA 60.820 60.820 59.872 0.948 RESID 70 (V): CB 35.320 35.320 33.578 1.742 RESID 70 (V): H 7.585 7.585 7.658 -0.073 RESID 71 (A): N 129.280 129.280 132.658 -3.378 RESID 71 (A): HA 4.936 4.936 4.823 0.113 RESID 71 (A): C 177.020 177.020 175.942 1.078 RESID 71 (A): CA 51.320 51.320 50.509 0.811 RESID 71 (A): CB 21.190 21.190 20.849 0.341 RESID 71 (A): H 9.009 9.009 9.197 -0.188 RESID 72 (V): N 127.330 127.330 125.692 1.638 RESID 72 (V): HA 5.163 5.163 4.879 0.284 RESID 72 (V): C 175.860 175.860 175.794 0.066 RESID 72 (V): CA 61.880 61.880 61.840 0.040 RESID 72 (V): CB 33.630 33.630 33.013 0.617 RESID 72 (V): H 9.082 9.082 8.677 0.405 RESID 73 (S): N 122.040 122.040 122.887 -0.847 RESID 73 (S): HA 4.951 4.951 4.862 0.089 RESID 73 (S): C 173.460 173.460 172.444 1.016 RESID 73 (S): CA 57.220 57.220 56.427 0.793 RESID 73 (S): CB 66.700 66.700 66.299 0.401 RESID 73 (S): H 9.520 9.520 9.172 0.348 RESID 74 (N): N 119.030 119.030 119.313 -0.283 RESID 74 (N): HA 5.005 5.005 4.926 0.079 RESID 74 (N): C 174.040 174.040 174.287 -0.247 RESID 74 (N): CA 54.590 54.590 53.062 1.528 RESID 74 (N): CB 39.580 39.580 39.976 -0.396 RESID 74 (N): H 8.713 8.713 8.550 0.163 RESID 75 (Y): N 124.580 124.580 127.815 -3.235 RESID 75 (Y): HA 4.582 4.582 4.865 -0.283 RESID 75 (Y): C 173.570 173.570 174.226 -0.656 RESID 75 (Y): CA 57.480 57.480 57.669 -0.189 RESID 75 (Y): CB 42.490 42.490 40.969 1.521 RESID 75 (Y): H 8.409 8.409 9.215 -0.806 RESID 76 (D): N 128.860 128.860 129.630 -0.770 RESID 76 (D): HA 5.093 5.093 5.229 -0.136 RESID 76 (D): C 174.750 174.750 174.333 0.417 RESID 76 (D): CA 53.420 53.420 53.034 0.386 RESID 76 (D): CB 41.880 41.880 42.381 -0.501 RESID 76 (D): H 8.057 8.057 8.273 -0.216 RESID 77 (S): N 117.800 117.800 121.833 -4.033 RESID 77 (S): HA 4.373 4.373 4.583 -0.210 RESID 77 (S): C 174.680 174.680 173.368 1.312 RESID 77 (S): CA 58.980 58.980 58.026 0.954 RESID 77 (S): CB 65.220 65.220 64.529 0.691 RESID 77 (S): H 7.594 7.594 8.126 -0.532 RESID 78 (D): N 123.410 123.410 122.818 0.592 RESID 78 (D): HA 4.347 4.347 4.431 -0.084 RESID 78 (D): C 174.720 174.720 176.052 -1.332 RESID 78 (D): CA 55.970 55.970 55.001 0.969 RESID 78 (D): CB 40.190 40.190 40.563 -0.373 RESID 78 (D): H 9.089 9.089 8.777 0.312 RESID 79 (G): N 105.240 105.240 102.260 2.980 RESID 79 (G): C 173.930 173.930 173.830 0.100 RESID 79 (G): CA 45.420 45.420 45.404 0.016 RESID 79 (G): H 8.631 8.631 8.088 0.543 RESID 80 (Y): N 118.850 118.850 119.959 -1.109 RESID 80 (Y): HA 4.408 4.408 4.961 -0.553 RESID 80 (Y): C 175.200 175.200 174.830 0.370 RESID 80 (Y): CA 58.260 58.260 57.530 0.730 RESID 80 (Y): CB 40.730 40.730 40.646 0.084 RESID 80 (Y): H 8.228 8.228 8.057 0.171 RESID 81 (V): N 114.830 114.830 116.355 -1.525 RESID 81 (V): HA 5.346 5.346 5.558 -0.212 RESID 81 (V): C 175.580 175.580 175.114 0.466 RESID 81 (V): CA 59.310 59.310 59.090 0.220 RESID 81 (V): CB 35.590 35.590 34.180 1.410 RESID 81 (V): H 9.058 9.058 9.022 0.036 RESID 82 (G): N 110.680 110.680 114.033 -3.353 RESID 82 (G): C 174.230 174.230 172.186 2.044 RESID 82 (G): CA 46.930 46.930 45.828 1.102 RESID 82 (G): H 8.439 8.439 8.993 -0.554 RESID 83 (S): N 122.560 122.560 115.259 7.301 RESID 83 (S): HA 5.473 5.473 5.471 0.002 RESID 83 (S): C 169.920 169.920 172.445 -2.525 RESID 83 (S): CA 58.130 58.130 56.375 1.755 RESID 83 (S): CB 67.720 67.720 65.805 1.915 RESID 83 (S): H 9.289 9.289 8.643 0.646 RESID 84 (Q): N 121.660 121.660 122.737 -1.077 RESID 84 (Q): HA 5.439 5.439 5.443 -0.004 RESID 84 (Q): C 173.290 173.290 173.953 -0.663 RESID 84 (Q): CA 53.350 53.350 53.531 -0.181 RESID 84 (Q): CB 32.750 32.750 33.065 -0.315 RESID 84 (Q): H 9.227 9.227 9.198 0.029 RESID 85 (A): N 125.650 125.650 127.661 -2.011 RESID 85 (A): HA 5.647 5.647 5.040 0.607 RESID 85 (A): C 175.950 175.950 175.444 0.506 RESID 85 (A): CA 50.070 50.070 50.468 -0.398 RESID 85 (A): CB 23.150 23.150 20.898 2.252 RESID 85 (A): H 9.565 9.565 9.279 0.286 RESID 86 (V): N 120.460 120.460 126.115 -5.655 RESID 86 (V): HA 4.892 4.892 4.778 0.114 RESID 86 (V): C 175.330 175.330 174.912 0.418 RESID 86 (V): CA 61.020 61.020 61.062 -0.042 RESID 86 (V): CB 34.580 34.580 32.166 2.414 RESID 86 (V): H 8.831 8.831 9.138 -0.307 RESID 87 (F): N 122.820 122.820 125.929 -3.109 RESID 87 (F): HA 6.118 6.118 5.754 0.364 RESID 87 (F): C 174.680 174.680 174.183 0.497 RESID 87 (F): CA 54.270 54.270 54.757 -0.487 RESID 87 (F): CB 42.700 42.700 42.889 -0.189 RESID 87 (F): H 8.367 8.367 8.945 -0.578 RESID 88 (S): N 114.380 114.380 114.546 -0.166 RESID 88 (S): HA 4.943 4.943 4.768 0.175 RESID 88 (S): C 172.100 172.100 173.293 -1.193 RESID 88 (S): CA 57.410 57.410 57.608 -0.198 RESID 88 (S): CB 66.090 66.090 66.749 -0.659 RESID 88 (S): H 8.317 8.317 8.969 -0.652 RESID 89 (D): N 120.080 120.080 117.654 2.426 RESID 89 (D): HA 4.026 4.026 4.346 -0.320 RESID 89 (D): C 175.650 175.650 174.752 0.898 RESID 89 (D): CA 56.040 56.040 55.898 0.142 RESID 89 (D): CB 38.980 38.980 40.270 -1.290 RESID 89 (D): H 8.373 8.373 8.574 -0.201 RESID 90 (L): N 120.920 120.920 118.629 2.291 RESID 90 (L): HA 4.327 4.327 4.894 -0.567 RESID 90 (L): C 177.990 177.990 177.231 0.759 RESID 90 (L): CA 55.910 55.910 54.415 1.495 RESID 90 (L): CB 42.610 42.610 43.962 -1.352 RESID 90 (L): H 9.440 9.440 8.448 0.992 RESID 91 (T): N 110.970 110.970 110.945 0.025 RESID 91 (T): HA 4.652 4.652 5.311 -0.659 RESID 91 (T): C 176.640 176.640 175.729 0.911 RESID 91 (T): CA 60.620 60.620 59.045 1.575 RESID 91 (T): CB 70.760 70.760 71.715 -0.955 RESID 91 (T): H 8.745 8.745 8.829 -0.084 RESID 92 (F): N 119.220 119.220 122.162 -2.942 RESID 92 (F): HA 4.320 4.320 4.060 0.260 RESID 92 (F): C 178.830 178.830 175.155 3.675 RESID 92 (F): CA 58.200 58.200 60.930 -2.730 RESID 92 (F): CB 36.020 36.020 39.163 -3.143 RESID 92 (F): H 9.378 9.378 9.000 0.378 RESID 93 (A): N 118.700 118.700 119.486 -0.786 RESID 93 (A): HA 4.234 4.234 4.059 0.175 RESID 93 (A): C 179.900 179.900 178.114 1.786 RESID 93 (A): CA 54.270 54.270 53.905 0.365 RESID 93 (A): CB 19.170 19.170 18.579 0.591 RESID 93 (A): H 8.036 8.036 8.473 -0.437 RESID 94 (E): N 118.280 118.280 117.942 0.338 RESID 94 (E): HA 3.966 3.966 3.951 0.015 RESID 94 (E): C 177.370 177.370 178.208 -0.838 RESID 94 (E): CA 58.000 58.000 56.813 1.187 RESID 94 (E): CB 30.250 30.250 29.428 0.822 RESID 94 (E): H 7.455 7.455 7.502 -0.047 RESID 95 (L): N 117.740 117.740 121.552 -3.812 RESID 95 (L): HA 3.840 3.840 3.870 -0.030 RESID 95 (L): C 177.290 177.290 175.558 1.732 RESID 95 (L): CA 59.900 59.900 60.029 -0.129 RESID 95 (L): H 7.121 7.121 7.431 -0.310 RESID 96 (P): C 179.870 179.870 179.149 0.721 RESID 96 (P): CA 65.800 65.800 65.235 0.565 RESID 96 (P): CB 31.600 31.600 31.197 0.404 RESID 97 (Q): N 114.090 114.090 117.960 -3.870 RESID 97 (Q): HA 4.187 4.187 4.063 0.124 RESID 97 (Q): C 177.900 177.900 178.693 -0.793 RESID 97 (Q): CA 57.670 57.670 58.797 -1.127 RESID 97 (Q): CB 29.000 29.000 28.229 0.771 RESID 97 (Q): H 7.787 7.787 8.086 -0.299 RESID 98 (L): N 119.820 119.820 116.373 3.447 RESID 98 (L): HA 3.915 3.915 4.586 -0.671 RESID 98 (L): C 178.030 178.030 177.482 0.548 RESID 98 (L): CA 57.670 57.670 56.846 0.824 RESID 98 (L): CB 42.440 42.440 40.859 1.581 RESID 98 (L): H 8.086 8.086 8.275 -0.189 RESID 99 (A): N 118.210 118.210 120.939 -2.729 RESID 99 (A): HA 3.807 3.807 4.070 -0.263 RESID 99 (A): C 177.090 177.090 179.038 -1.948 RESID 99 (A): CA 54.730 54.730 54.296 0.434 RESID 99 (A): CB 18.400 18.400 18.199 0.201 RESID 99 (A): H 7.349 7.349 7.691 -0.342 RESID 100 (N): N 112.410 112.410 117.873 -5.463 RESID 100 (N): HA 4.374 4.374 4.402 -0.028 RESID 100 (N): C 176.240 176.240 177.674 -1.434 RESID 100 (N): CA 54.270 54.270 56.447 -2.178 RESID 100 (N): CB 38.620 38.620 38.297 0.323 RESID 100 (N): H 7.443 7.443 7.684 -0.241 RESID 101 (M): N 115.650 115.650 118.783 -3.133 RESID 101 (M): HA 3.738 3.738 4.090 -0.352 RESID 101 (M): C 176.070 176.070 178.862 -2.792 RESID 101 (M): CA 59.510 59.510 58.669 0.841 RESID 101 (M): CB 35.170 35.170 32.166 3.003 RESID 101 (M): H 7.733 7.733 8.155 -0.422 RESID 102 (N): N 114.600 114.600 117.400 -2.800 RESID 102 (N): HA 4.832 4.832 4.390 0.442 RESID 102 (N): C 174.870 174.870 177.632 -2.762 RESID 102 (N): CA 53.610 53.610 56.481 -2.872 RESID 102 (N): CB 42.930 42.930 38.643 4.287 RESID 102 (N): H 7.189 7.189 7.889 -0.700 RESID 103 (S): C 175.690 175.690 176.404 -0.714 RESID 103 (S): CA 61.540 61.540 61.590 -0.050 RESID 103 (S): CB 63.350 63.350 62.725 0.625 RESID 104 (D): N 121.490 121.490 122.942 -1.452 RESID 104 (D): HA 4.750 4.750 4.496 0.254 RESID 104 (D): C 176.290 176.290 177.099 -0.809 RESID 104 (D): CA 56.560 56.560 56.442 0.118 RESID 104 (D): CB 41.330 41.330 40.911 0.419 RESID 104 (D): H 8.761 8.761 7.864 0.897 RESID 105 (A): N 121.330 121.330 119.021 2.309 RESID 105 (A): HA 4.352 4.352 4.473 -0.121 RESID 105 (A): C 175.950 175.950 177.512 -1.562 RESID 105 (A): CA 51.970 51.970 52.413 -0.443 RESID 105 (A): CB 18.890 18.890 19.838 -0.948 RESID 105 (A): H 7.847 7.847 7.587 0.260 RESID 106 (A): N 120.580 120.580 120.544 0.036 RESID 106 (A): HA 4.117 4.117 4.548 -0.431 RESID 106 (A): C 178.440 178.440 178.193 0.247 RESID 106 (A): CA 54.460 54.460 52.254 2.207 RESID 106 (A): CB 19.200 19.200 21.064 -1.864 RESID 106 (A): H 7.183 7.183 7.382 -0.199 RESID 107 (G): N 106.130 106.130 107.384 -1.254 RESID 107 (G): C 174.310 174.310 173.237 1.073 RESID 107 (G): CA 45.750 45.750 45.382 0.368 RESID 107 (G): H 8.554 8.554 8.549 0.005 RESID 108 (V): N 121.330 121.330 115.216 6.114 RESID 108 (V): HA 4.525 4.525 4.650 -0.125 RESID 108 (V): C 174.360 174.360 174.078 0.282 RESID 108 (V): CA 61.740 61.740 59.251 2.489 RESID 108 (V): CB 32.950 32.950 33.931 -0.981 RESID 108 (V): H 7.806 7.806 7.205 0.601 RESID 109 (N): N 124.120 124.120 119.344 4.776 RESID 109 (N): HA 4.991 4.991 4.938 0.053 RESID 109 (N): C 172.880 172.880 173.621 -0.741 RESID 109 (N): CA 52.830 52.830 52.167 0.663 RESID 109 (N): CB 42.690 42.690 41.081 1.609 RESID 109 (N): H 8.617 8.617 8.837 -0.220 RESID 110 (L): N 124.250 124.250 125.555 -1.305 RESID 110 (L): HA 4.768 4.768 4.515 0.253 RESID 110 (L): C 173.470 173.470 175.830 -2.360 RESID 110 (L): CA 54.990 54.990 54.138 0.852 RESID 110 (L): CB 45.600 45.600 45.146 0.454 RESID 110 (L): H 7.885 7.885 8.501 -0.616 RESID 111 (S): N 116.380 116.380 118.267 -1.887 RESID 111 (S): HA 4.711 4.711 4.846 -0.135 RESID 111 (S): C 172.350 172.350 172.392 -0.042 RESID 111 (S): CA 56.890 56.890 57.823 -0.933 RESID 111 (S): CB 66.410 66.410 64.859 1.551 RESID 111 (S): H 8.681 8.681 8.806 -0.125 RESID 112 (L): N 125.080 125.080 121.050 4.030 RESID 112 (L): HA 5.078 5.078 5.519 -0.441 RESID 112 (L): C 174.950 174.950 175.658 -0.708 RESID 112 (L): CA 53.480 53.480 53.168 0.312 RESID 112 (L): CB 46.060 46.060 46.272 -0.211 RESID 112 (L): H 8.482 8.482 8.229 0.253 RESID 113 (R): N 119.310 119.310 120.594 -1.284 RESID 113 (R): HA 4.835 4.835 4.904 -0.069 RESID 113 (R): C 173.170 173.170 174.268 -1.098 RESID 113 (R): CA 54.530 54.530 54.390 0.140 RESID 113 (R): CB 34.090 34.090 35.244 -1.154 RESID 113 (R): H 8.471 8.471 9.340 -0.869 RESID 114 (R): N 122.950 122.950 121.745 1.205 RESID 114 (R): HA 5.274 5.274 4.541 0.733 RESID 114 (R): C 175.810 175.810 175.462 0.348 RESID 114 (R): CA 54.660 54.660 55.646 -0.986 RESID 114 (R): CB 32.870 32.870 31.642 1.228 RESID 114 (R): H 8.976 8.976 8.780 0.196 RESID 115 (N): N 126.960 126.960 125.352 1.608 RESID 115 (N): HA 4.912 4.912 4.868 0.044 RESID 115 (N): C 175.230 175.230 174.938 0.292 RESID 115 (N): CA 51.910 51.910 51.790 0.120 RESID 115 (N): CB 39.970 39.970 39.462 0.508 RESID 115 (N): H 9.446 9.446 9.076 0.370 RESID 116 (G): N 116.850 116.850 115.416 1.434 RESID 116 (G): H 9.171 9.171 8.496 0.675 RESID 117 (N): N 125.360 125.360 122.599 2.761 RESID 117 (N): HA 4.425 4.425 4.780 -0.355 RESID 117 (N): C 172.050 172.050 174.398 -2.348 RESID 117 (N): CA 53.090 53.090 52.676 0.414 RESID 117 (N): CB 38.690 38.690 40.020 -1.330 RESID 117 (N): H 8.802 8.802 8.408 0.394 RESID 118 (I): N 118.420 118.420 115.132 3.288 RESID 118 (I): HA 4.613 4.613 4.808 -0.195 RESID 118 (I): C 174.560 174.560 173.475 1.085 RESID 118 (I): CA 60.160 60.160 59.716 0.444 RESID 118 (I): CB 40.180 40.180 41.498 -1.318 RESID 118 (I): H 7.661 7.661 7.888 -0.227 RESID 119 (V): N 127.270 127.270 123.105 4.165 RESID 119 (V): HA 4.778 4.778 4.687 0.091 RESID 119 (V): C 174.400 174.400 175.200 -0.800 RESID 119 (V): CA 62.130 62.130 60.936 1.194 RESID 119 (V): CB 34.290 34.290 33.914 0.376 RESID 119 (V): H 8.921 8.921 9.036 -0.115 RESID 120 (I): N 125.190 125.190 121.726 3.464 RESID 120 (I): HA 4.642 4.642 4.853 -0.211 RESID 120 (I): C 174.760 174.760 173.569 1.191 RESID 120 (I): CA 61.080 61.080 59.342 1.738 RESID 120 (I): CB 42.340 42.340 40.497 1.843 RESID 120 (I): H 8.966 8.966 9.284 -0.318 RESID 121 (L): N 130.790 130.790 126.727 4.063 RESID 121 (L): HA 5.255 5.255 5.156 0.099 RESID 121 (L): C 175.620 175.620 174.711 0.909 RESID 121 (L): CA 53.870 53.870 53.485 0.385 RESID 121 (L): CB 45.380 45.380 45.393 -0.013 RESID 121 (L): H 9.469 9.469 8.865 0.604 RESID 122 (E): N 127.240 127.240 126.740 0.500 RESID 122 (E): HA 5.065 5.065 5.178 -0.113 RESID 122 (E): C 175.150 175.150 174.667 0.483 RESID 122 (E): CA 55.380 55.380 54.566 0.814 RESID 122 (E): CB 33.820 33.820 34.029 -0.209 RESID 122 (E): H 8.737 8.737 9.192 -0.455 RESID 123 (G): N 110.660 110.660 112.233 -1.573 RESID 123 (G): C 172.210 172.210 172.286 -0.076 RESID 123 (G): CA 45.360 45.360 45.078 0.282 RESID 123 (G): H 8.926 8.926 9.202 -0.276 RESID 124 (R): N 122.760 122.760 118.223 4.537 RESID 124 (R): HA 4.971 4.971 4.963 0.008 RESID 124 (R): C 173.450 173.450 173.727 -0.277 RESID 124 (R): CA 55.640 55.640 55.026 0.614 RESID 124 (R): CB 34.020 34.020 35.840 -1.820 RESID 124 (R): H 8.960 8.960 9.010 -0.050 RESID 125 (A): N 125.310 125.310 123.766 1.544 RESID 125 (A): HA 4.802 4.802 4.739 0.063 RESID 125 (A): C 174.180 174.180 174.700 -0.520 RESID 125 (A): CA 51.060 51.060 51.111 -0.051 RESID 125 (A): CB 22.120 22.120 21.542 0.578 RESID 125 (A): H 8.798 8.798 9.011 -0.213 RESID 126 (D): N 122.090 122.090 124.797 -2.707 RESID 126 (D): HA 4.685 4.685 4.897 -0.212 RESID 126 (D): C 175.550 175.550 175.834 -0.284 RESID 126 (D): CA 53.550 53.550 53.187 0.363 RESID 126 (D): CB 40.850 40.850 41.635 -0.785 RESID 126 (D): H 8.538 8.538 8.005 0.533 RESID 127 (L): N 126.040 126.040 120.410 5.630 RESID 127 (L): HA 4.715 4.715 4.966 -0.251 RESID 127 (L): C 179.010 179.010 177.482 1.528 RESID 127 (L): CA 54.920 54.920 54.518 0.402 RESID 127 (L): CB 40.180 40.180 42.459 -2.279 RESID 127 (L): H 7.633 7.633 7.620 0.013 RESID 128 (T): N 117.300 117.300 114.086 3.214 RESID 128 (T): HA 3.431 3.431 4.037 -0.606 RESID 128 (T): C 176.060 176.060 176.114 -0.054 RESID 128 (T): CA 66.910 66.910 65.127 1.783 RESID 128 (T): CB 69.320 69.320 68.460 0.860 RESID 128 (T): H 8.946 8.946 8.313 0.633 RESID 129 (S): N 114.130 114.130 118.683 -4.553 RESID 129 (S): HA 4.438 4.438 4.328 0.110 RESID 129 (S): C 173.830 173.830 174.936 -1.106 RESID 129 (S): CA 58.980 58.980 59.354 -0.374 RESID 129 (S): CB 63.840 63.840 63.404 0.436 RESID 129 (S): H 8.562 8.562 8.127 0.435 RESID 130 (V): N 122.310 122.310 120.672 1.638 RESID 130 (V): HA 4.022 4.022 3.881 0.141 RESID 130 (V): C 175.000 175.000 176.832 -1.832 RESID 130 (V): CA 62.590 62.590 63.206 -0.616 RESID 130 (V): CB 31.930 31.930 30.053 1.877 RESID 130 (V): H 7.425 7.425 7.622 -0.197 RESID 133 (P): C 177.250 177.250 176.595 0.655 RESID 133 (P): CA 64.420 64.420 64.047 0.373 RESID 133 (P): CB 32.260 32.260 32.224 0.036 RESID 134 (D): N 117.360 117.360 119.660 -2.300 RESID 134 (D): HA 4.846 4.846 4.790 0.056 RESID 134 (D): C 175.760 175.760 175.827 -0.067 RESID 134 (D): CA 53.940 53.940 53.595 0.345 RESID 134 (D): CB 41.870 41.870 42.046 -0.176 RESID 134 (D): H 8.348 8.348 8.626 -0.278 RESID 135 (A): N 123.540 123.540 122.338 1.202 RESID 135 (A): HA 4.283 4.283 4.767 -0.484 RESID 135 (A): C 176.200 176.200 176.255 -0.055 RESID 135 (A): CA 54.270 54.270 52.436 1.834 RESID 135 (A): CB 19.890 19.890 19.787 0.103 RESID 135 (A): H 7.338 7.338 7.568 -0.230 RESID 136 (D): N 124.730 124.730 122.854 1.876 RESID 136 (D): HA 4.669 4.669 5.329 -0.660 RESID 136 (D): C 173.480 173.480 175.174 -1.694 RESID 136 (D): CA 53.220 53.220 53.600 -0.380 RESID 136 (D): CB 42.540 42.540 45.162 -2.622 RESID 136 (D): H 8.066 8.066 7.894 0.172 RESID 137 (V): N 125.150 125.150 123.975 1.175 RESID 137 (V): HA 5.207 5.207 4.892 0.315 RESID 137 (V): C 174.550 174.550 174.815 -0.265 RESID 137 (V): CA 61.020 61.020 61.142 -0.122 RESID 137 (V): CB 33.350 33.350 32.686 0.664 RESID 137 (V): H 8.764 8.764 9.069 -0.305 RESID 138 (E): N 126.880 126.880 128.459 -1.579 RESID 138 (E): HA 5.424 5.424 5.365 0.059 RESID 138 (E): C 173.470 173.470 174.841 -1.371 RESID 138 (E): CA 55.250 55.250 54.757 0.493 RESID 138 (E): CB 36.250 36.250 32.226 4.024 RESID 138 (E): H 8.521 8.521 9.259 -0.738 RESID 139 (L): N 126.920 126.920 128.565 -1.645 RESID 139 (L): HA 5.597 5.597 5.358 0.239 RESID 139 (L): C 174.620 174.620 175.098 -0.478 RESID 139 (L): CA 53.480 53.480 53.541 -0.062 RESID 139 (L): CB 46.330 46.330 45.393 0.937 RESID 139 (L): H 8.917 8.917 9.238 -0.321 RESID 140 (T): N 124.170 124.170 123.682 0.488 RESID 140 (T): HA 5.452 5.452 5.311 0.141 RESID 140 (T): C 173.350 173.350 173.136 0.214 RESID 140 (T): CA 62.520 62.520 61.433 1.087 RESID 140 (T): CB 71.080 71.080 70.768 0.312 RESID 140 (T): H 9.026 9.026 9.403 -0.377 RESID 141 (V): N 126.100 126.100 127.425 -1.325 RESID 141 (V): HA 4.803 4.803 5.397 -0.594 RESID 141 (V): C 172.450 172.450 173.970 -1.520 RESID 141 (V): CA 61.150 61.150 60.127 1.023 RESID 141 (V): CB 35.100 35.100 34.216 0.884 RESID 141 (V): H 9.670 9.670 9.389 0.281 RESID 142 (A): N 129.650 129.650 130.431 -0.781 RESID 142 (A): HA 5.301 5.301 4.969 0.332 RESID 142 (A): C 175.870 175.870 175.486 0.384 RESID 142 (A): CA 50.470 50.470 49.877 0.593 RESID 142 (A): CB 21.710 21.710 21.648 0.062 RESID 142 (A): H 8.770 8.770 9.158 -0.388 RESID 143 (F): N 120.760 120.760 118.415 2.345 RESID 143 (F): HA 4.665 4.665 5.631 -0.966 RESID 143 (F): C 174.760 174.760 173.756 1.004 RESID 143 (F): CA 56.490 56.490 54.251 2.239 RESID 143 (F): CB 41.260 41.260 41.629 -0.369 RESID 143 (F): H 9.313 9.313 8.785 0.528 RESID 144 (P): HA 4.607 4.607 4.553 0.054 RESID 144 (P): C 174.230 174.230 175.742 -1.512 RESID 144 (P): CA 63.440 63.440 63.132 0.308 RESID 144 (P): CB 30.500 30.500 29.533 0.967 RESID 145 (A): N 119.630 119.630 122.348 -2.718 RESID 145 (A): HA 4.407 4.407 4.686 -0.279 RESID 145 (A): C 174.040 174.040 175.580 -1.540 RESID 145 (A): CA 50.400 50.400 51.244 -0.844 RESID 145 (A): CB 23.810 23.810 20.846 2.963 RESID 145 (A): H 7.234 7.234 8.414 -1.180 RESID 146 (A): N 117.290 117.290 121.187 -3.897 RESID 146 (A): HA 3.677 3.677 4.781 -1.104 RESID 146 (A): C 177.360 177.360 174.941 2.419 RESID 146 (A): CA 53.220 53.220 52.398 0.822 RESID 146 (A): CB 18.670 18.670 20.574 -1.904 RESID 146 (A): H 8.190 8.190 7.997 0.193 RESID 147 (V): N 120.660 120.660 124.061 -3.401 RESID 147 (V): HA 3.971 3.971 4.127 -0.156 RESID 147 (V): C 177.840 177.840 176.070 1.770 RESID 147 (V): CA 62.520 62.520 62.007 0.513 RESID 147 (V): CB 32.600 32.600 33.771 -1.171 RESID 147 (V): H 8.153 8.153 8.977 -0.824 RESID 148 (T): N 121.820 121.820 121.051 0.769 RESID 148 (T): HA 4.250 4.250 4.382 -0.132 RESID 148 (T): C 175.570 175.570 175.107 0.463 RESID 148 (T): CA 63.110 63.110 62.409 0.701 RESID 148 (T): CB 68.780 68.780 69.518 -0.738 RESID 148 (T): H 9.060 9.060 8.932 0.128 RESID 149 (S): N 114.900 114.900 116.655 -1.755 RESID 149 (S): HA 4.604 4.604 4.866 -0.262 RESID 149 (S): C 172.740 172.740 172.174 0.566 RESID 149 (S): CA 57.670 57.670 58.562 -0.892 RESID 149 (S): CB 65.060 65.060 65.995 -0.935 RESID 149 (S): H 7.277 7.277 7.867 -0.590 RESID 150 (T): N 117.480 117.480 116.522 0.958 RESID 150 (T): HA 5.180 5.180 4.737 0.443 RESID 150 (T): C 171.280 171.280 173.206 -1.926 RESID 150 (T): CA 60.880 60.880 60.864 0.016 RESID 150 (T): CB 68.780 68.780 71.060 -2.280 RESID 150 (T): H 8.391 8.391 8.323 0.068 RESID 151 (N): N 122.630 122.630 124.112 -1.482 RESID 151 (N): HA 5.208 5.208 5.093 0.115 RESID 151 (N): C 176.840 176.840 174.177 2.663 RESID 151 (N): CA 52.370 52.370 51.873 0.497 RESID 151 (N): CB 38.760 38.760 39.737 -0.977 RESID 151 (N): H 8.258 8.258 9.085 -0.827 RESID 152 (G): N 112.460 112.460 110.911 1.549 RESID 152 (G): C 171.530 171.530 172.502 -0.972 RESID 152 (G): CA 42.610 42.610 45.446 -2.836 RESID 152 (G): H 8.936 8.936 8.080 0.856 RESID 153 (D): N 118.450 118.450 123.985 -5.535 RESID 153 (D): HA 4.641 4.641 4.856 -0.215 RESID 153 (D): C 175.820 175.820 175.251 0.569 RESID 153 (D): CA 53.480 53.480 53.064 0.416 RESID 153 (D): CB 41.800 41.800 41.792 0.008 RESID 153 (D): H 8.152 8.152 8.115 0.037 RESID 154 (R): N 125.660 125.660 124.431 1.229 RESID 154 (R): HA 4.671 4.671 4.241 0.430 RESID 154 (R): C 176.270 176.270 175.672 0.598 RESID 154 (R): CA 55.970 55.970 56.451 -0.481 RESID 154 (R): CB 29.290 29.290 29.533 -0.243 RESID 154 (R): H 8.461 8.461 8.552 -0.091 RESID 155 (I): N 126.290 126.290 125.811 0.479 RESID 155 (I): HA 4.029 4.029 3.953 0.076 RESID 155 (I): C 176.730 176.730 176.702 0.028 RESID 155 (I): CA 63.310 63.310 63.289 0.021 RESID 155 (I): CB 37.940 37.940 38.653 -0.713 RESID 155 (I): H 8.199 8.199 8.527 -0.328 RESID 156 (E): N 119.650 119.650 117.196 2.454 RESID 156 (E): HA 4.663 4.663 4.650 0.013 RESID 156 (E): C 174.910 174.910 174.927 -0.017 RESID 156 (E): CA 54.460 54.460 53.258 1.202 RESID 156 (E): CB 31.790 31.790 31.555 0.235 RESID 156 (E): H 8.380 8.380 7.979 0.401 RESID 157 (P): HA 4.120 4.120 4.382 -0.262 RESID 157 (P): C 177.710 177.710 176.440 1.270 RESID 157 (P): CA 66.910 66.910 64.803 2.107 RESID 157 (P): CB 31.380 31.380 31.741 -0.361 RESID 158 (E): N 112.170 112.170 114.554 -2.384 RESID 158 (E): HA 4.541 4.541 4.351 0.190 RESID 158 (E): C 174.890 174.890 174.124 0.766 RESID 158 (E): CA 57.080 57.080 55.709 1.371 RESID 158 (E): CB 30.370 30.370 30.802 -0.432 RESID 158 (E): H 8.514 8.514 8.587 -0.073 RESID 159 (V): N 118.090 118.090 119.924 -1.834 RESID 159 (V): HA 5.244 5.244 4.650 0.594 RESID 159 (V): C 174.260 174.260 173.804 0.456 RESID 159 (V): CA 61.870 61.870 61.578 0.292 RESID 159 (V): CB 35.240 35.240 35.209 0.031 RESID 159 (V): H 7.489 7.489 7.287 0.202 RESID 160 (V): N 124.000 124.000 126.966 -2.966 RESID 160 (V): HA 4.897 4.897 4.596 0.301 RESID 160 (V): C 172.900 172.900 173.401 -0.501 RESID 160 (V): CA 59.050 59.050 60.299 -1.249 RESID 160 (V): CB 35.040 35.040 35.805 -0.765 RESID 160 (V): H 9.061 9.061 8.897 0.164 RESID 161 (Q): N 124.850 124.850 122.367 2.483 RESID 161 (Q): HA 5.669 5.669 5.453 0.216 RESID 161 (Q): C 174.090 174.090 173.673 0.417 RESID 161 (Q): CA 53.870 53.870 53.585 0.285 RESID 161 (Q): CB 36.590 36.590 33.488 3.102 RESID 161 (Q): H 8.729 8.729 8.698 0.031 RESID 162 (W): N 125.290 125.290 124.167 1.123 RESID 162 (W): HA 4.932 4.932 5.037 -0.105 RESID 162 (W): C 174.970 174.970 175.352 -0.382 RESID 162 (W): CA 58.980 58.980 55.951 3.029 RESID 162 (W): CB 33.210 33.210 32.510 0.700 RESID 162 (W): H 9.737 9.737 9.501 0.236 RESID 163 (K): N 124.450 124.450 124.397 0.053 RESID 163 (K): HA 4.949 4.949 5.026 -0.077 RESID 163 (K): C 176.600 176.600 175.747 0.853 RESID 163 (K): CA 55.380 55.380 55.390 -0.010 RESID 163 (K): CB 32.200 32.200 32.335 -0.135 RESID 163 (K): H 8.607 8.607 8.701 -0.094 RESID 164 (L): N 126.720 126.720 127.169 -0.449 RESID 164 (L): HA 4.412 4.412 4.652 -0.240 RESID 164 (L): C 176.240 176.240 175.832 0.408 RESID 164 (L): CA 55.710 55.710 54.255 1.455 RESID 164 (L): CB 42.070 42.070 43.344 -1.274 RESID 164 (L): H 8.421 8.421 9.067 -0.646 RESID 165 (K): N 124.100 124.100 123.067 1.033 RESID 165 (K): HA 4.567 4.567 4.981 -0.414 RESID 165 (K): C 174.700 174.700 174.664 0.036 RESID 165 (K): CA 54.140 54.140 52.996 1.144 RESID 165 (K): CB 33.070 33.070 34.373 -1.303 RESID 165 (K): H 8.478 8.478 8.531 -0.053 RESID 166 (P): HA 4.308 4.308 4.398 -0.090 RESID 166 (P): C 176.680 176.680 178.214 -1.534 RESID 166 (P): CA 63.570 63.570 63.094 0.476 RESID 166 (P): CB 32.940 32.940 32.023 0.917 RESID 167 (G): N 108.330 108.330 110.070 -1.740 RESID 167 (G): C 173.420 173.420 173.828 -0.408 RESID 167 (G): CA 46.210 46.210 45.868 0.342 RESID 167 (G): H 7.569 7.569 8.568 -0.999 RESID 168 (V): N 109.980 109.980 117.836 -7.856 RESID 168 (V): HA 4.788 4.788 4.383 0.405 RESID 168 (V): C 176.480 176.480 175.268 1.212 RESID 168 (V): CA 59.050 59.050 60.318 -1.268 RESID 168 (V): CB 37.200 37.200 33.628 3.572 RESID 168 (V): H 6.866 6.866 7.073 -0.207 RESID 169 (V): N 125.260 125.260 125.355 -0.095 RESID 169 (V): HA 4.753 4.753 4.237 0.516 RESID 169 (V): C 176.760 176.760 176.203 0.557 RESID 169 (V): CA 62.650 62.650 62.891 -0.241 RESID 169 (V): CB 32.150 32.150 31.805 0.345 RESID 169 (V): H 8.860 8.860 8.341 0.519 RESID 170 (S): N 124.570 124.570 125.130 -0.560 RESID 170 (S): HA 4.986 4.986 4.907 0.079 RESID 170 (S): C 172.580 172.580 173.289 -0.709 RESID 170 (S): CA 59.120 59.120 57.316 1.804 RESID 170 (S): CB 66.220 66.220 65.580 0.640 RESID 170 (S): H 8.861 8.861 8.416 0.445 RESID 171 (T): N 114.410 114.410 114.254 0.156 RESID 171 (T): HA 4.854 4.854 4.695 0.159 RESID 171 (T): C 174.240 174.240 173.973 0.267 RESID 171 (T): CA 60.820 60.820 60.612 0.208 RESID 171 (T): CB 71.260 71.260 70.809 0.451 RESID 171 (T): H 8.426 8.426 8.458 -0.032 RESID 172 (M): N 123.120 123.120 123.702 -0.582 RESID 172 (M): HA 4.641 4.641 4.953 -0.312 RESID 172 (M): C 174.230 174.230 174.331 -0.101 RESID 172 (M): CA 55.380 55.380 54.703 0.677 RESID 172 (M): CB 35.690 35.690 36.488 -0.798 RESID 172 (M): H 8.340 8.340 8.952 -0.612 RESID 173 (S): N 116.190 116.190 117.803 -1.613 RESID 173 (S): HA 5.369 5.369 5.453 -0.084 RESID 173 (S): C 174.750 174.750 172.393 2.357 RESID 173 (S): CA 56.890 56.890 57.090 -0.200 RESID 173 (S): CB 65.960 65.960 66.103 -0.143 RESID 173 (S): H 8.587 8.587 8.694 -0.107 RESID 174 (A): N 127.330 127.330 128.725 -1.395 RESID 174 (A): HA 5.387 5.387 5.203 0.184 RESID 174 (A): C 174.260 174.260 175.109 -0.849 RESID 174 (A): CA 52.700 52.700 51.862 0.838 RESID 174 (A): CB 23.370 23.370 22.314 1.056 RESID 174 (A): H 9.026 9.026 8.990 0.036 RESID 175 (Q): N 117.210 117.210 123.682 -6.472 RESID 175 (Q): HA 5.610 5.610 5.577 0.033 RESID 175 (Q): C 173.590 173.590 174.531 -0.941 RESID 175 (Q): CA 54.400 54.400 54.146 0.254 RESID 175 (Q): CB 33.200 33.200 32.577 0.623 RESID 175 (Q): H 8.379 8.379 9.107 -0.728 RESID 176 (A): N 122.060 122.060 125.382 -3.322 RESID 176 (A): HA 4.656 4.656 4.827 -0.171 RESID 176 (A): C 174.200 174.200 174.626 -0.426 RESID 176 (A): CA 51.710 51.710 51.088 0.622 RESID 176 (A): CB 24.360 24.360 22.866 1.494 RESID 176 (A): H 8.749 8.749 9.312 -0.563 RESID 177 (R): N 119.960 119.960 119.915 0.045 RESID 177 (R): HA 5.534 5.534 4.262 1.272 RESID 177 (R): C 176.370 176.370 174.918 1.452 RESID 177 (R): CA 54.660 54.660 55.734 -1.074 RESID 177 (R): CB 32.610 32.610 30.931 1.679 RESID 177 (R): H 7.795 7.795 7.767 0.028 RESID 178 (Y): N 121.900 121.900 123.671 -1.771 RESID 178 (Y): HA 4.692 4.692 4.688 0.004 RESID 178 (Y): C 173.740 173.740 175.683 -1.943 RESID 178 (Y): CA 58.260 58.260 56.583 1.677 RESID 178 (Y): CB 37.850 37.850 41.931 -4.081 RESID 178 (Y): H 8.574 8.574 8.949 -0.375 RESID 179 (T): N 116.560 116.560 118.788 -2.228 RESID 179 (T): HA 3.723 3.723 4.480 -0.757 RESID 179 (T): C 173.170 173.170 174.248 -1.078 RESID 179 (T): CA 63.770 63.770 62.300 1.470 RESID 179 (T): CB 70.610 70.610 68.991 1.619 RESID 179 (T): H 8.254 8.254 8.587 -0.333 RESID 180 (D): N 125.790 125.790 126.143 -0.353 RESID 180 (D): HA 4.296 4.296 4.700 -0.404 RESID 180 (D): C 175.690 175.690 176.680 -0.990 RESID 180 (D): CA 51.910 51.910 51.934 -0.024 RESID 180 (D): CB 41.980 41.980 42.406 -0.426 RESID 180 (D): H 8.175 8.175 8.159 0.016 RESID 181 (P): HA 4.337 4.337 4.346 -0.009 RESID 181 (P): C 177.880 177.880 177.643 0.237 RESID 181 (P): CA 64.490 64.490 64.621 -0.131 RESID 181 (P): CB 32.220 32.220 32.232 -0.012 RESID 182 (N): N 117.380 117.380 115.623 1.757 RESID 182 (N): HA 4.651 4.651 4.596 0.055 RESID 182 (N): C 175.950 175.950 174.937 1.013 RESID 182 (N): CA 54.590 54.590 53.454 1.136 RESID 182 (N): CB 39.030 39.030 39.197 -0.167 RESID 182 (N): H 8.539 8.539 8.542 -0.003 RESID 183 (T): N 112.320 112.320 111.348 0.972 RESID 183 (T): HA 4.313 4.313 3.940 0.373 RESID 183 (T): C 174.800 174.800 173.521 1.279 RESID 183 (T): CA 62.520 62.520 62.992 -0.472 RESID 183 (T): CB 70.020 70.020 67.727 2.293 RESID 183 (T): H 7.733 7.733 8.427 -0.694 RESID 184 (R): N 123.680 123.680 123.970 -0.290 RESID 184 (R): HA 4.378 4.378 4.682 -0.304 RESID 184 (R): H 7.902 7.902 8.339 -0.437 N HA C CA CB H RESID 17 (E): -1.247 -0.194 0.662 0.872 -1.418 0.096 RESID 18 (N): -1.322 0.033 0.551 -0.101 0.335 -0.491 RESID 19 (L): -2.470 -0.112 1.205 1.305 2.096 -0.222 RESID 20 (Y): -1.912 -0.159 -0.296 1.400 0.455 0.528 RESID 21 (F): -3.795 0.281 1.128 -0.181 1.657 -1.069 RESID 22 (Q): 1.170 -0.032 0.765 1.854 1.016 -0.316 RESID 23 (G): -0.824 ----- -0.343 -0.064 ----- 0.060 RESID 26 (L): ----- -0.767 0.227 2.018 0.437 ----- RESID 27 (R): 6.475 0.163 -1.176 0.349 1.742 -0.179 RESID 28 (V): 1.489 0.066 0.799 -0.227 1.778 0.481 RESID 29 (R): -3.020 -0.214 0.385 -0.026 0.167 -0.328 RESID 30 (A): -5.193 0.240 -0.336 0.317 1.832 -0.433 RESID 31 (S): -1.555 -0.057 0.269 -0.260 1.028 -0.149 RESID 32 (I): -0.679 0.395 0.896 -0.352 -0.565 -0.427 RESID 33 (T): 1.185 -0.460 -0.336 0.282 0.318 0.577 RESID 34 (I): -0.111 -0.412 1.244 1.730 0.013 -0.415 RESID 35 (S): -0.286 -0.090 -0.007 0.083 1.771 0.290 RESID 36 (P): ----- ----- -1.674 -0.039 0.029 ----- RESID 37 (D): -3.336 0.135 -2.481 -0.366 -0.247 -0.305 RESID 38 (D): 0.298 -0.226 -1.482 0.371 -3.288 0.285 RESID 39 (L): -6.387 -0.043 3.227 -1.331 1.359 -0.255 RESID 40 (V): -5.962 0.210 0.317 1.037 0.590 0.700 RESID 41 (S): 1.600 0.253 -1.058 -0.003 0.749 -0.216 RESID 42 (G): 2.569 ----- -0.015 1.581 ----- -0.352 RESID 43 (E): -0.466 0.106 0.277 -0.149 0.820 -0.385 RESID 44 (I): -1.253 0.256 -0.337 -0.315 3.011 0.138 RESID 45 (I): -1.794 -0.082 0.001 1.164 1.793 -0.084 RESID 46 (A): -1.964 -0.229 -1.738 0.845 -0.180 -0.354 RESID 47 (A): -1.209 0.386 -1.355 0.610 2.255 -0.020 RESID 48 (A): -6.154 0.109 -1.922 1.704 1.437 0.346 RESID 53 (S): ----- ----- -0.393 0.277 0.266 ----- RESID 54 (K): 1.104 0.057 -0.219 -0.236 0.058 0.066 RESID 55 (D): 0.856 -0.056 0.274 -0.287 0.511 -0.313 RESID 56 (T): -4.033 -0.115 2.572 1.319 -0.013 0.021 RESID 57 (G): -0.362 ----- -0.032 0.649 ----- 0.834 RESID 58 (P): ----- -0.115 -1.192 0.568 0.169 ----- RESID 59 (A): 0.725 0.154 0.097 -0.037 1.371 0.443 RESID 60 (L): 0.241 0.429 -1.604 -1.174 0.020 0.408 RESID 61 (D): -6.071 -0.204 1.701 0.404 -0.358 -0.825 RESID 62 (G): -2.499 ----- 0.516 0.088 ----- 0.494 RESID 63 (D): -1.279 -0.025 0.179 1.209 0.712 0.102 RESID 64 (V): -7.519 -0.109 0.757 -0.385 0.574 0.027 RESID 65 (P): ----- 0.117 ----- ----- ----- ----- RESID 66 (F): -0.273 0.323 ----- ----- ----- -1.649 RESID 67 (S): -1.814 0.047 -1.177 1.121 ----- -0.402 RESID 68 (Q): 1.319 0.180 0.275 0.018 -0.757 0.777 RESID 69 (K): 1.928 0.012 0.385 1.833 -0.589 0.274 RESID 70 (V): -2.489 0.187 -0.498 0.948 1.742 -0.073 RESID 71 (A): -3.378 0.113 1.078 0.811 0.341 -0.188 RESID 72 (V): 1.638 0.284 0.066 0.040 0.617 0.405 RESID 73 (S): -0.847 0.089 1.016 0.793 0.401 0.348 RESID 74 (N): -0.283 0.079 -0.247 1.528 -0.396 0.163 RESID 75 (Y): -3.235 -0.283 -0.656 -0.189 1.521 -0.806 RESID 76 (D): -0.770 -0.136 0.417 0.386 -0.501 -0.216 RESID 77 (S): -4.033 -0.210 1.312 0.954 0.691 -0.532 RESID 78 (D): 0.592 -0.084 -1.332 0.969 -0.373 0.312 RESID 79 (G): 2.980 ----- 0.100 0.016 ----- 0.543 RESID 80 (Y): -1.109 -0.553 0.370 0.730 0.084 0.171 RESID 81 (V): -1.525 -0.212 0.466 0.220 1.410 0.036 RESID 82 (G): -3.353 ----- 2.044 1.102 ----- -0.554 RESID 83 (S): 7.301 0.002 -2.525 1.755 1.915 0.646 RESID 84 (Q): -1.077 -0.004 -0.663 -0.181 -0.315 0.029 RESID 85 (A): -2.011 0.607 0.506 -0.398 2.252 0.286 RESID 86 (V): -5.655 0.114 0.418 -0.042 2.414 -0.307 RESID 87 (F): -3.109 0.364 0.497 -0.487 -0.189 -0.578 RESID 88 (S): -0.166 0.175 -1.193 -0.198 -0.659 -0.652 RESID 89 (D): 2.426 -0.320 0.898 0.142 -1.290 -0.201 RESID 90 (L): 2.291 -0.567 0.759 1.495 -1.352 0.992 RESID 91 (T): 0.025 -0.659 0.911 1.575 -0.955 -0.084 RESID 92 (F): -2.942 0.260 3.675 -2.730 -3.143 0.378 RESID 93 (A): -0.786 0.175 1.786 0.365 0.591 -0.437 RESID 94 (E): 0.338 0.015 -0.838 1.187 0.822 -0.047 RESID 95 (L): -3.812 -0.030 1.732 -0.129 ----- -0.310 RESID 96 (P): ----- ----- 0.721 0.565 0.404 ----- RESID 97 (Q): -3.870 0.124 -0.793 -1.127 0.771 -0.299 RESID 98 (L): 3.447 -0.671 0.548 0.824 1.581 -0.189 RESID 99 (A): -2.729 -0.263 -1.948 0.434 0.201 -0.342 RESID 100 (N): -5.463 -0.028 -1.434 -2.178 0.323 -0.241 RESID 101 (M): -3.133 -0.352 -2.792 0.841 3.003 -0.422 RESID 102 (N): -2.800 0.442 -2.762 -2.872 4.287 -0.700 RESID 103 (S): ----- ----- -0.714 -0.050 0.625 ----- RESID 104 (D): -1.452 0.254 -0.809 0.118 0.419 0.897 RESID 105 (A): 2.309 -0.121 -1.562 -0.443 -0.948 0.260 RESID 106 (A): 0.036 -0.431 0.247 2.207 -1.864 -0.199 RESID 107 (G): -1.254 ----- 1.073 0.368 ----- 0.005 RESID 108 (V): 6.114 -0.125 0.282 2.489 -0.981 0.601 RESID 109 (N): 4.776 0.053 -0.741 0.663 1.609 -0.220 RESID 110 (L): -1.305 0.253 -2.360 0.852 0.454 -0.616 RESID 111 (S): -1.887 -0.135 -0.042 -0.933 1.551 -0.125 RESID 112 (L): 4.030 -0.441 -0.708 0.312 -0.211 0.253 RESID 113 (R): -1.284 -0.069 -1.098 0.140 -1.154 -0.869 RESID 114 (R): 1.205 0.733 0.348 -0.986 1.228 0.196 RESID 115 (N): 1.608 0.044 0.292 0.120 0.508 0.370 RESID 116 (G): 1.434 ----- ----- ----- ----- 0.675 RESID 117 (N): 2.761 -0.355 -2.348 0.414 -1.330 0.394 RESID 118 (I): 3.288 -0.195 1.085 0.444 -1.318 -0.227 RESID 119 (V): 4.165 0.091 -0.800 1.194 0.376 -0.115 RESID 120 (I): 3.464 -0.211 1.191 1.738 1.843 -0.318 RESID 121 (L): 4.063 0.099 0.909 0.385 -0.013 0.604 RESID 122 (E): 0.500 -0.113 0.483 0.814 -0.209 -0.455 RESID 123 (G): -1.573 ----- -0.076 0.282 ----- -0.276 RESID 124 (R): 4.537 0.008 -0.277 0.614 -1.820 -0.050 RESID 125 (A): 1.544 0.063 -0.520 -0.051 0.578 -0.213 RESID 126 (D): -2.707 -0.212 -0.284 0.363 -0.785 0.533 RESID 127 (L): 5.630 -0.251 1.528 0.402 -2.279 0.013 RESID 128 (T): 3.214 -0.606 -0.054 1.783 0.860 0.633 RESID 129 (S): -4.553 0.110 -1.106 -0.374 0.436 0.435 RESID 130 (V): 1.638 0.141 -1.832 -0.616 1.877 -0.197 RESID 133 (P): ----- ----- 0.655 0.373 0.036 ----- RESID 134 (D): -2.300 0.056 -0.067 0.345 -0.176 -0.278 RESID 135 (A): 1.202 -0.484 -0.055 1.834 0.103 -0.230 RESID 136 (D): 1.876 -0.660 -1.694 -0.380 -2.622 0.172 RESID 137 (V): 1.175 0.315 -0.265 -0.122 0.664 -0.305 RESID 138 (E): -1.579 0.059 -1.371 0.493 4.024 -0.738 RESID 139 (L): -1.645 0.239 -0.478 -0.062 0.937 -0.321 RESID 140 (T): 0.488 0.141 0.214 1.087 0.312 -0.377 RESID 141 (V): -1.325 -0.594 -1.520 1.023 0.884 0.281 RESID 142 (A): -0.781 0.332 0.384 0.593 0.062 -0.388 RESID 143 (F): 2.345 -0.966 1.004 2.239 -0.369 0.528 RESID 144 (P): ----- 0.054 -1.512 0.308 0.967 ----- RESID 145 (A): -2.718 -0.279 -1.540 -0.844 2.963 -1.180 RESID 146 (A): -3.897 -1.104 2.419 0.822 -1.904 0.193 RESID 147 (V): -3.401 -0.156 1.770 0.513 -1.171 -0.824 RESID 148 (T): 0.769 -0.132 0.463 0.701 -0.738 0.128 RESID 149 (S): -1.755 -0.262 0.566 -0.892 -0.935 -0.590 RESID 150 (T): 0.958 0.443 -1.926 0.016 -2.280 0.068 RESID 151 (N): -1.482 0.115 2.663 0.497 -0.977 -0.827 RESID 152 (G): 1.549 ----- -0.972 -2.836 ----- 0.856 RESID 153 (D): -5.535 -0.215 0.569 0.416 0.008 0.037 RESID 154 (R): 1.229 0.430 0.598 -0.481 -0.243 -0.091 RESID 155 (I): 0.479 0.076 0.028 0.021 -0.713 -0.328 RESID 156 (E): 2.454 0.013 -0.017 1.202 0.235 0.401 RESID 157 (P): ----- -0.262 1.270 2.107 -0.361 ----- RESID 158 (E): -2.384 0.190 0.766 1.371 -0.432 -0.073 RESID 159 (V): -1.834 0.594 0.456 0.292 0.031 0.202 RESID 160 (V): -2.966 0.301 -0.501 -1.249 -0.765 0.164 RESID 161 (Q): 2.483 0.216 0.417 0.285 3.102 0.031 RESID 162 (W): 1.123 -0.105 -0.382 3.029 0.700 0.236 RESID 163 (K): 0.053 -0.077 0.853 -0.010 -0.135 -0.094 RESID 164 (L): -0.449 -0.240 0.408 1.455 -1.274 -0.646 RESID 165 (K): 1.033 -0.414 0.036 1.144 -1.303 -0.053 RESID 166 (P): ----- -0.090 -1.534 0.476 0.917 ----- RESID 167 (G): -1.740 ----- -0.408 0.342 ----- -0.999 RESID 168 (V): -7.856 0.405 1.212 -1.268 3.572 -0.207 RESID 169 (V): -0.095 0.516 0.557 -0.241 0.345 0.519 RESID 170 (S): -0.560 0.079 -0.709 1.804 0.640 0.445 RESID 171 (T): 0.156 0.159 0.267 0.208 0.451 -0.032 RESID 172 (M): -0.582 -0.312 -0.101 0.677 -0.798 -0.612 RESID 173 (S): -1.613 -0.084 2.357 -0.200 -0.143 -0.107 RESID 174 (A): -1.395 0.184 -0.849 0.838 1.056 0.036 RESID 175 (Q): -6.472 0.033 -0.941 0.254 0.623 -0.728 RESID 176 (A): -3.322 -0.171 -0.426 0.622 1.494 -0.563 RESID 177 (R): 0.045 1.272 1.452 -1.074 1.679 0.028 RESID 178 (Y): -1.771 0.004 -1.943 1.677 -4.081 -0.375 RESID 179 (T): -2.228 -0.757 -1.078 1.470 1.619 -0.333 RESID 180 (D): -0.353 -0.404 -0.990 -0.024 -0.426 0.016 RESID 181 (P): ----- -0.009 0.237 -0.131 -0.012 ----- RESID 182 (N): 1.757 0.055 1.013 1.136 -0.167 -0.003 RESID 183 (T): 0.972 0.373 1.279 -0.472 2.293 -0.694 RESID 184 (R): -0.290 -0.304 ----- ----- ----- -0.437 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 149 Average Difference: 0.625 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 167 Average Difference: 0.016 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 157 Average Difference: 0.019 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 157 Average Difference: -0.386 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 145 Average Difference: -0.321 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 149 Average Difference: 0.076 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 118.457 1.993 RESID 16 (R): HA 4.257 4.257 4.112 0.145 RESID 16 (R): C 176.490 176.490 175.247 1.243 RESID 16 (R): CA 56.460 56.460 56.907 -0.447 RESID 16 (R): CB 30.980 30.980 29.993 0.987 RESID 16 (R): H 8.246 8.246 8.503 -0.257 RESID 17 (E): N 121.190 121.190 121.043 0.147 RESID 17 (E): HA 4.178 4.178 4.471 -0.293 RESID 17 (E): C 176.230 176.230 175.204 1.026 RESID 17 (E): CA 57.270 57.270 55.663 1.607 RESID 17 (E): CB 30.180 30.180 29.694 0.486 RESID 17 (E): H 8.598 8.598 8.336 0.262 RESID 18 (N): N 119.050 119.050 124.125 -5.075 RESID 18 (N): HA 4.613 4.613 4.941 -0.328 RESID 18 (N): C 174.970 174.970 175.901 -0.931 RESID 18 (N): CA 53.410 53.410 52.617 0.793 RESID 18 (N): CB 39.000 39.000 39.359 -0.359 RESID 18 (N): H 8.347 8.347 8.294 0.053 RESID 19 (L): N 122.080 122.080 120.989 1.091 RESID 19 (L): HA 4.180 4.180 4.644 -0.464 RESID 19 (L): C 176.930 176.930 176.391 0.539 RESID 19 (L): CA 55.570 55.570 54.426 1.144 RESID 19 (L): CB 42.620 42.620 40.993 1.627 RESID 19 (L): H 8.022 8.022 8.294 -0.272 RESID 20 (Y): N 119.750 119.750 121.184 -1.434 RESID 20 (Y): HA 4.490 4.490 4.252 0.238 RESID 20 (Y): C 175.560 175.560 175.410 0.150 RESID 20 (Y): CA 57.950 57.950 58.664 -0.714 RESID 20 (Y): CB 38.850 38.850 38.605 0.245 RESID 20 (Y): H 8.005 8.005 7.806 0.199 RESID 21 (F): N 121.300 121.300 121.300 0.000 RESID 21 (F): HA 4.537 4.537 4.984 -0.447 RESID 21 (F): C 175.350 175.350 174.658 0.692 RESID 21 (F): CA 58.210 58.210 55.303 2.907 RESID 21 (F): CB 39.940 39.940 40.740 -0.800 RESID 21 (F): H 8.118 8.118 7.776 0.342 RESID 22 (Q): N 122.100 122.100 120.393 1.707 RESID 22 (Q): HA 4.257 4.257 4.318 -0.061 RESID 22 (Q): C 175.760 175.760 177.372 -1.612 RESID 22 (Q): CA 56.020 56.020 57.571 -1.551 RESID 22 (Q): CB 29.750 29.750 30.270 -0.520 RESID 22 (Q): H 8.202 8.202 9.570 -1.368 RESID 23 (G): N 108.260 108.260 105.094 3.166 RESID 23 (G): C 173.340 173.340 173.094 0.246 RESID 23 (G): CA 45.340 45.340 45.554 -0.214 RESID 23 (G): H 7.529 7.529 9.068 -1.539 RESID 26 (L): HA 4.882 4.882 4.914 -0.032 RESID 26 (L): C 175.590 175.590 174.363 1.227 RESID 26 (L): CA 55.430 55.430 53.466 1.964 RESID 26 (L): CB 46.040 46.040 44.206 1.834 RESID 27 (R): N 127.470 127.470 127.051 0.419 RESID 27 (R): HA 5.102 5.102 4.973 0.129 RESID 27 (R): C 173.540 173.540 174.263 -0.723 RESID 27 (R): CA 55.200 55.200 53.304 1.896 RESID 27 (R): CB 34.210 34.210 31.136 3.074 RESID 27 (R): H 9.050 9.050 9.229 -0.179 RESID 28 (V): N 126.200 126.200 125.429 0.771 RESID 28 (V): HA 5.181 5.181 5.053 0.128 RESID 28 (V): C 175.070 175.070 173.510 1.560 RESID 28 (V): CA 60.420 60.420 60.164 0.256 RESID 28 (V): CB 34.950 34.950 35.401 -0.451 RESID 28 (V): H 9.256 9.256 9.152 0.104 RESID 29 (R): N 125.660 125.660 129.342 -3.682 RESID 29 (R): HA 5.261 5.261 5.332 -0.071 RESID 29 (R): C 174.450 174.450 174.613 -0.163 RESID 29 (R): CA 54.090 54.090 53.778 0.312 RESID 29 (R): CB 34.140 34.140 32.813 1.327 RESID 29 (R): H 8.896 8.896 9.150 -0.254 RESID 30 (A): N 126.340 126.340 130.185 -3.845 RESID 30 (A): HA 5.469 5.469 5.096 0.373 RESID 30 (A): C 175.320 175.320 175.835 -0.515 RESID 30 (A): CA 50.510 50.510 50.443 0.067 RESID 30 (A): CB 22.710 22.710 20.811 1.899 RESID 30 (A): H 8.904 8.904 9.289 -0.385 RESID 31 (S): N 119.770 119.770 121.275 -1.505 RESID 31 (S): HA 5.623 5.623 5.765 -0.142 RESID 31 (S): C 173.740 173.740 173.420 0.320 RESID 31 (S): CA 56.240 56.240 56.506 -0.266 RESID 31 (S): CB 64.840 64.840 64.318 0.522 RESID 31 (S): H 8.985 8.985 9.016 -0.031 RESID 32 (I): N 121.310 121.310 122.308 -0.998 RESID 32 (I): HA 5.247 5.247 4.612 0.635 RESID 32 (I): C 174.970 174.970 174.028 0.942 RESID 32 (I): CA 59.510 59.510 59.643 -0.133 RESID 32 (I): CB 41.850 41.850 42.128 -0.278 RESID 32 (I): H 8.936 8.936 9.385 -0.449 RESID 33 (T): N 122.930 122.930 122.317 0.613 RESID 33 (T): HA 4.881 4.881 5.229 -0.348 RESID 33 (T): C 172.590 172.590 173.063 -0.473 RESID 33 (T): CA 61.930 61.930 61.887 0.043 RESID 33 (T): CB 71.130 71.130 70.384 0.746 RESID 33 (T): H 9.679 9.679 8.985 0.694 RESID 34 (I): N 128.720 128.720 129.209 -0.489 RESID 34 (I): HA 4.615 4.615 4.841 -0.226 RESID 34 (I): C 175.170 175.170 174.030 1.140 RESID 34 (I): CA 60.680 60.680 59.098 1.582 RESID 34 (I): CB 40.430 40.430 40.218 0.212 RESID 34 (I): H 8.644 8.644 9.180 -0.536 RESID 35 (S): N 125.340 125.340 125.997 -0.657 RESID 35 (S): HA 4.897 4.897 4.877 0.020 RESID 35 (S): C 173.700 173.700 173.225 0.475 RESID 35 (S): CA 56.370 56.370 56.434 -0.064 RESID 35 (S): CB 64.510 64.510 62.365 2.145 RESID 35 (S): H 9.413 9.413 9.152 0.261 RESID 36 (P): C 175.420 175.420 176.766 -1.346 RESID 36 (P): CA 64.680 64.680 64.421 0.258 RESID 36 (P): CB 31.770 31.770 31.658 0.112 RESID 37 (D): N 114.040 114.040 117.494 -3.454 RESID 37 (D): HA 4.642 4.642 4.624 0.018 RESID 37 (D): C 173.770 173.770 175.908 -2.138 RESID 37 (D): CA 53.490 53.490 54.981 -1.491 RESID 37 (D): CB 40.490 40.490 40.502 -0.012 RESID 37 (D): H 7.679 7.679 8.249 -0.570 RESID 38 (D): N 116.030 116.030 116.110 -0.080 RESID 38 (D): HA 3.969 3.969 4.155 -0.186 RESID 38 (D): C 172.640 172.640 174.252 -1.612 RESID 38 (D): CA 55.550 55.550 55.281 0.269 RESID 38 (D): CB 36.360 36.360 39.598 -3.238 RESID 38 (D): H 8.368 8.368 8.045 0.323 RESID 39 (L): N 113.820 113.820 119.478 -5.658 RESID 39 (L): HA 5.232 5.232 5.528 -0.296 RESID 39 (L): C 177.910 177.910 174.695 3.215 RESID 39 (L): CA 52.750 52.750 53.535 -0.785 RESID 39 (L): CB 45.250 45.250 44.493 0.757 RESID 39 (L): H 7.086 7.086 7.258 -0.172 RESID 40 (V): N 122.460 122.460 127.985 -5.525 RESID 40 (V): HA 5.035 5.035 4.855 0.180 RESID 40 (V): C 175.160 175.160 174.810 0.350 RESID 40 (V): CA 62.090 62.090 60.919 1.171 RESID 40 (V): CB 34.410 34.410 33.914 0.496 RESID 40 (V): H 10.020 10.020 9.269 0.751 RESID 41 (S): N 121.400 121.400 120.290 1.110 RESID 41 (S): HA 5.077 5.077 5.051 0.026 RESID 41 (S): C 171.710 171.710 173.246 -1.536 RESID 41 (S): CA 56.500 56.500 56.769 -0.269 RESID 41 (S): CB 66.850 66.850 65.613 1.237 RESID 41 (S): H 8.858 8.858 8.989 -0.131 RESID 42 (G): N 108.790 108.790 108.752 0.038 RESID 42 (G): C 170.990 170.990 171.040 -0.050 RESID 42 (G): CA 47.100 47.100 44.711 2.389 RESID 42 (G): H 7.738 7.738 7.900 -0.162 RESID 43 (E): N 117.740 117.740 117.754 -0.014 RESID 43 (E): HA 5.418 5.418 5.325 0.093 RESID 43 (E): C 175.080 175.080 174.810 0.270 RESID 43 (E): CA 54.470 54.470 54.654 -0.184 RESID 43 (E): CB 34.550 34.550 33.739 0.812 RESID 43 (E): H 8.506 8.506 8.830 -0.324 RESID 44 (I): N 122.500 122.500 123.698 -1.198 RESID 44 (I): HA 5.020 5.020 4.562 0.458 RESID 44 (I): C 174.100 174.100 174.542 -0.442 RESID 44 (I): CA 59.930 59.930 60.453 -0.523 RESID 44 (I): CB 43.270 43.270 39.863 3.407 RESID 44 (I): H 9.355 9.355 9.192 0.163 RESID 45 (I): N 126.970 126.970 129.038 -2.068 RESID 45 (I): HA 4.211 4.211 4.405 -0.194 RESID 45 (I): C 173.920 173.920 173.939 -0.019 RESID 45 (I): CA 60.690 60.690 59.643 1.047 RESID 45 (I): CB 41.580 41.580 38.926 2.654 RESID 45 (I): H 9.053 9.053 9.151 -0.098 RESID 46 (A): N 128.540 128.540 130.876 -2.336 RESID 46 (A): HA 4.950 4.950 4.817 0.133 RESID 46 (A): C 173.270 173.270 175.253 -1.983 RESID 46 (A): CA 50.840 50.840 50.158 0.682 RESID 46 (A): CB 21.020 21.020 20.517 0.503 RESID 46 (A): H 8.611 8.611 9.130 -0.519 RESID 47 (A): N 124.920 124.920 126.936 -2.016 RESID 47 (A): HA 5.210 5.210 4.793 0.417 RESID 47 (A): C 173.720 173.720 174.955 -1.235 RESID 47 (A): CA 51.160 51.160 50.624 0.536 RESID 47 (A): CB 24.340 24.340 21.676 2.664 RESID 47 (A): H 9.068 9.068 9.061 0.007 RESID 48 (A): N 120.770 120.770 127.503 -6.733 RESID 48 (A): HA 5.609 5.609 5.249 0.360 RESID 48 (A): C 173.850 173.850 176.312 -2.462 RESID 48 (A): CA 51.160 51.160 49.689 1.471 RESID 48 (A): CB 23.920 23.920 22.331 1.589 RESID 48 (A): H 9.460 9.460 8.997 0.463 RESID 53 (S): C 174.960 174.960 175.306 -0.346 RESID 53 (S): CA 61.450 61.450 60.412 1.038 RESID 53 (S): CB 63.490 63.490 63.010 0.480 RESID 54 (K): N 120.010 120.010 119.895 0.115 RESID 54 (K): HA 4.434 4.434 4.309 0.125 RESID 54 (K): C 176.020 176.020 176.746 -0.726 RESID 54 (K): CA 55.670 55.670 57.184 -1.514 RESID 54 (K): CB 32.790 32.790 32.875 -0.085 RESID 54 (K): H 8.065 8.065 7.890 0.175 RESID 55 (D): N 121.500 121.500 122.502 -1.002 RESID 55 (D): HA 4.570 4.570 4.811 -0.241 RESID 55 (D): C 176.210 176.210 175.922 0.288 RESID 55 (D): CA 54.590 54.590 54.285 0.305 RESID 55 (D): CB 42.120 42.120 41.905 0.215 RESID 55 (D): H 7.342 7.342 7.813 -0.471 RESID 56 (T): N 115.620 115.620 114.818 0.802 RESID 56 (T): HA 4.351 4.351 4.372 -0.021 RESID 56 (T): C 175.850 175.850 173.763 2.087 RESID 56 (T): CA 61.770 61.770 61.783 -0.013 RESID 56 (T): CB 69.370 69.370 69.395 -0.025 RESID 56 (T): H 8.279 8.279 8.035 0.244 RESID 57 (G): N 109.740 109.740 109.023 0.717 RESID 57 (G): C 171.580 171.580 172.321 -0.741 RESID 57 (G): CA 45.570 45.570 44.606 0.964 RESID 57 (G): H 8.392 8.392 7.574 0.818 RESID 58 (P): HA 4.242 4.242 4.472 -0.230 RESID 58 (P): C 175.250 175.250 176.942 -1.692 RESID 58 (P): CA 63.580 63.580 62.961 0.619 RESID 58 (P): CB 32.650 32.650 32.261 0.389 RESID 59 (A): N 125.720 125.720 127.834 -2.114 RESID 59 (A): HA 4.551 4.551 4.579 -0.028 RESID 59 (A): C 177.290 177.290 176.860 0.430 RESID 59 (A): CA 50.910 50.910 50.869 0.041 RESID 59 (A): CB 21.770 21.770 20.265 1.505 RESID 59 (A): H 8.519 8.519 8.322 0.197 RESID 60 (L): N 121.740 121.740 121.041 0.699 RESID 60 (L): HA 4.784 4.784 4.505 0.279 RESID 60 (L): C 175.420 175.420 176.350 -0.930 RESID 60 (L): CA 53.280 53.280 54.195 -0.915 RESID 60 (L): CB 42.590 42.590 43.002 -0.412 RESID 60 (L): H 8.363 8.363 8.056 0.307 RESID 61 (D): N 117.480 117.480 124.469 -6.989 RESID 61 (D): HA 4.559 4.559 4.761 -0.202 RESID 61 (D): C 177.190 177.190 175.384 1.806 RESID 61 (D): CA 53.890 53.890 53.902 -0.012 RESID 61 (D): CB 41.170 41.170 41.321 -0.151 RESID 61 (D): H 7.758 7.758 8.624 -0.866 RESID 62 (G): N 109.820 109.820 110.734 -0.914 RESID 62 (G): C 173.360 173.360 172.974 0.386 RESID 62 (G): CA 45.130 45.130 44.775 0.355 RESID 62 (G): H 8.656 8.656 8.131 0.525 RESID 63 (D): N 121.160 121.160 122.071 -0.911 RESID 63 (D): HA 4.502 4.502 4.689 -0.187 RESID 63 (D): C 176.020 176.020 175.188 0.832 RESID 63 (D): CA 55.100 55.100 53.724 1.376 RESID 63 (D): CB 41.720 41.720 41.315 0.405 RESID 63 (D): H 8.099 8.099 8.219 -0.120 RESID 64 (V): N 114.530 114.530 119.741 -5.211 RESID 64 (V): HA 4.441 4.441 4.579 -0.138 RESID 64 (V): C 175.410 175.410 173.716 1.694 RESID 64 (V): CA 57.510 57.510 57.765 -0.255 RESID 64 (V): CB 33.800 33.800 33.727 0.073 RESID 64 (V): H 7.721 7.721 7.659 0.062 RESID 65 (P): HA 4.475 4.475 4.387 0.088 RESID 66 (F): N 113.770 113.770 114.625 -0.855 RESID 66 (F): HA 5.285 5.285 4.972 0.313 RESID 66 (F): H 5.717 5.717 7.484 -1.767 RESID 67 (S): N 116.550 116.550 118.492 -1.942 RESID 67 (S): HA 4.037 4.037 3.990 0.048 RESID 67 (S): C 175.300 175.300 176.553 -1.253 RESID 67 (S): CA 63.030 63.030 62.318 0.712 RESID 67 (S): H 7.521 7.521 7.906 -0.385 RESID 68 (Q): N 120.360 120.360 117.487 2.873 RESID 68 (Q): HA 4.421 4.421 4.215 0.206 RESID 68 (Q): C 177.110 177.110 176.534 0.576 RESID 68 (Q): CA 58.130 58.130 57.773 0.357 RESID 68 (Q): CB 27.340 27.340 27.973 -0.633 RESID 68 (Q): H 9.197 9.197 8.663 0.534 RESID 69 (K): N 118.620 118.620 116.965 1.655 RESID 69 (K): HA 4.598 4.598 4.615 -0.017 RESID 69 (K): C 175.180 175.180 175.422 -0.242 RESID 69 (K): CA 57.480 57.480 55.271 2.209 RESID 69 (K): CB 34.170 34.170 33.996 0.174 RESID 69 (K): H 8.465 8.465 8.115 0.350 RESID 70 (V): N 117.230 117.230 120.019 -2.789 RESID 70 (V): HA 4.979 4.979 4.671 0.308 RESID 70 (V): C 173.500 173.500 173.990 -0.490 RESID 70 (V): CA 60.820 60.820 60.265 0.555 RESID 70 (V): CB 35.320 35.320 34.383 0.937 RESID 70 (V): H 7.585 7.585 7.672 -0.087 RESID 71 (A): N 129.280 129.280 133.534 -4.254 RESID 71 (A): HA 4.936 4.936 4.789 0.147 RESID 71 (A): C 177.020 177.020 175.586 1.434 RESID 71 (A): CA 51.320 51.320 50.645 0.675 RESID 71 (A): CB 21.190 21.190 20.317 0.873 RESID 71 (A): H 9.009 9.009 9.208 -0.199 RESID 72 (V): N 127.330 127.330 125.610 1.720 RESID 72 (V): HA 5.163 5.163 5.226 -0.063 RESID 72 (V): C 175.860 175.860 175.219 0.641 RESID 72 (V): CA 61.880 61.880 60.682 1.198 RESID 72 (V): CB 33.630 33.630 33.972 -0.342 RESID 72 (V): H 9.082 9.082 8.551 0.531 RESID 73 (S): N 122.040 122.040 124.021 -1.981 RESID 73 (S): HA 4.951 4.951 4.869 0.082 RESID 73 (S): C 173.460 173.460 172.407 1.053 RESID 73 (S): CA 57.220 57.220 56.791 0.429 RESID 73 (S): CB 66.700 66.700 66.421 0.279 RESID 73 (S): H 9.520 9.520 9.107 0.413 RESID 74 (N): N 119.030 119.030 119.742 -0.712 RESID 74 (N): HA 5.005 5.005 4.913 0.092 RESID 74 (N): C 174.040 174.040 174.480 -0.440 RESID 74 (N): CA 54.590 54.590 53.077 1.513 RESID 74 (N): CB 39.580 39.580 38.918 0.662 RESID 74 (N): H 8.713 8.713 8.563 0.150 RESID 75 (Y): N 124.580 124.580 122.281 2.299 RESID 75 (Y): HA 4.582 4.582 4.635 -0.053 RESID 75 (Y): C 173.570 173.570 173.531 0.039 RESID 75 (Y): CA 57.480 57.480 58.274 -0.794 RESID 75 (Y): CB 42.490 42.490 41.197 1.293 RESID 75 (Y): H 8.409 8.409 9.144 -0.735 RESID 76 (D): N 128.860 128.860 129.478 -0.618 RESID 76 (D): HA 5.093 5.093 5.328 -0.235 RESID 76 (D): C 174.750 174.750 174.424 0.326 RESID 76 (D): CA 53.420 53.420 53.076 0.344 RESID 76 (D): CB 41.880 41.880 42.537 -0.657 RESID 76 (D): H 8.057 8.057 8.290 -0.233 RESID 77 (S): N 117.800 117.800 121.642 -3.842 RESID 77 (S): HA 4.373 4.373 4.651 -0.278 RESID 77 (S): C 174.680 174.680 173.832 0.848 RESID 77 (S): CA 58.980 58.980 57.597 1.383 RESID 77 (S): CB 65.220 65.220 65.943 -0.723 RESID 77 (S): H 7.594 7.594 7.981 -0.387 RESID 78 (D): N 123.410 123.410 121.660 1.750 RESID 78 (D): HA 4.347 4.347 4.430 -0.083 RESID 78 (D): C 174.720 174.720 176.349 -1.629 RESID 78 (D): CA 55.970 55.970 55.152 0.818 RESID 78 (D): CB 40.190 40.190 40.988 -0.798 RESID 78 (D): H 9.089 9.089 8.858 0.231 RESID 79 (G): N 105.240 105.240 102.520 2.720 RESID 79 (G): C 173.930 173.930 173.499 0.431 RESID 79 (G): CA 45.420 45.420 45.110 0.310 RESID 79 (G): H 8.631 8.631 7.978 0.653 RESID 80 (Y): N 118.850 118.850 120.234 -1.384 RESID 80 (Y): HA 4.408 4.408 4.819 -0.411 RESID 80 (Y): C 175.200 175.200 174.615 0.585 RESID 80 (Y): CA 58.260 58.260 57.985 0.275 RESID 80 (Y): CB 40.730 40.730 40.460 0.270 RESID 80 (Y): H 8.228 8.228 7.921 0.307 RESID 81 (V): N 114.830 114.830 116.910 -2.080 RESID 81 (V): HA 5.346 5.346 5.567 -0.221 RESID 81 (V): C 175.580 175.580 175.232 0.348 RESID 81 (V): CA 59.310 59.310 59.158 0.152 RESID 81 (V): CB 35.590 35.590 34.374 1.216 RESID 81 (V): H 9.058 9.058 9.015 0.043 RESID 82 (G): N 110.680 110.680 114.589 -3.909 RESID 82 (G): C 174.230 174.230 172.421 1.809 RESID 82 (G): CA 46.930 46.930 45.995 0.935 RESID 82 (G): H 8.439 8.439 9.300 -0.861 RESID 83 (S): N 122.560 122.560 115.467 7.093 RESID 83 (S): HA 5.473 5.473 5.458 0.015 RESID 83 (S): C 169.920 169.920 172.621 -2.701 RESID 83 (S): CA 58.130 58.130 57.623 0.507 RESID 83 (S): CB 67.720 67.720 67.385 0.335 RESID 83 (S): H 9.289 9.289 8.592 0.697 RESID 84 (Q): N 121.660 121.660 120.643 1.017 RESID 84 (Q): HA 5.439 5.439 5.619 -0.180 RESID 84 (Q): C 173.290 173.290 174.501 -1.211 RESID 84 (Q): CA 53.350 53.350 53.041 0.309 RESID 84 (Q): CB 32.750 32.750 32.456 0.294 RESID 84 (Q): H 9.227 9.227 9.348 -0.121 RESID 85 (A): N 125.650 125.650 127.903 -2.253 RESID 85 (A): HA 5.647 5.647 4.923 0.724 RESID 85 (A): C 175.950 175.950 175.547 0.403 RESID 85 (A): CA 50.070 50.070 50.566 -0.496 RESID 85 (A): CB 23.150 23.150 20.570 2.580 RESID 85 (A): H 9.565 9.565 9.213 0.352 RESID 86 (V): N 120.460 120.460 126.446 -5.986 RESID 86 (V): HA 4.892 4.892 4.769 0.123 RESID 86 (V): C 175.330 175.330 174.964 0.366 RESID 86 (V): CA 61.020 61.020 60.961 0.059 RESID 86 (V): CB 34.580 34.580 32.167 2.413 RESID 86 (V): H 8.831 8.831 9.172 -0.341 RESID 87 (F): N 122.820 122.820 126.179 -3.359 RESID 87 (F): HA 6.118 6.118 5.895 0.223 RESID 87 (F): C 174.680 174.680 174.308 0.372 RESID 87 (F): CA 54.270 54.270 54.635 -0.365 RESID 87 (F): CB 42.700 42.700 42.546 0.154 RESID 87 (F): H 8.367 8.367 8.933 -0.566 RESID 88 (S): N 114.380 114.380 115.226 -0.846 RESID 88 (S): HA 4.943 4.943 4.694 0.249 RESID 88 (S): C 172.100 172.100 173.723 -1.623 RESID 88 (S): CA 57.410 57.410 57.566 -0.156 RESID 88 (S): CB 66.090 66.090 66.202 -0.112 RESID 88 (S): H 8.317 8.317 8.819 -0.502 RESID 89 (D): N 120.080 120.080 119.174 0.906 RESID 89 (D): HA 4.026 4.026 4.357 -0.331 RESID 89 (D): C 175.650 175.650 175.413 0.237 RESID 89 (D): CA 56.040 56.040 55.457 0.583 RESID 89 (D): CB 38.980 38.980 40.369 -1.389 RESID 89 (D): H 8.373 8.373 8.514 -0.141 RESID 90 (L): N 120.920 120.920 116.710 4.210 RESID 90 (L): HA 4.327 4.327 4.795 -0.468 RESID 90 (L): C 177.990 177.990 177.247 0.743 RESID 90 (L): CA 55.910 55.910 53.934 1.976 RESID 90 (L): CB 42.610 42.610 44.278 -1.668 RESID 90 (L): H 9.440 9.440 8.163 1.277 RESID 91 (T): N 110.970 110.970 111.775 -0.805 RESID 91 (T): HA 4.652 4.652 5.238 -0.586 RESID 91 (T): C 176.640 176.640 175.500 1.140 RESID 91 (T): CA 60.620 60.620 59.444 1.176 RESID 91 (T): CB 70.760 70.760 71.891 -1.131 RESID 91 (T): H 8.745 8.745 8.558 0.187 RESID 92 (F): N 119.220 119.220 122.326 -3.106 RESID 92 (F): HA 4.320 4.320 4.034 0.286 RESID 92 (F): C 178.830 178.830 176.807 2.023 RESID 92 (F): CA 58.200 58.200 61.598 -3.398 RESID 92 (F): CB 36.020 36.020 39.202 -3.182 RESID 92 (F): H 9.378 9.378 8.528 0.850 RESID 93 (A): N 118.700 118.700 120.087 -1.387 RESID 93 (A): HA 4.234 4.234 3.853 0.381 RESID 93 (A): C 179.900 179.900 178.424 1.476 RESID 93 (A): CA 54.270 54.270 54.645 -0.375 RESID 93 (A): CB 19.170 19.170 18.130 1.040 RESID 93 (A): H 8.036 8.036 8.746 -0.710 RESID 94 (E): N 118.280 118.280 117.389 0.891 RESID 94 (E): HA 3.966 3.966 4.040 -0.074 RESID 94 (E): C 177.370 177.370 178.169 -0.799 RESID 94 (E): CA 58.000 58.000 57.102 0.898 RESID 94 (E): CB 30.250 30.250 29.073 1.177 RESID 94 (E): H 7.455 7.455 7.587 -0.132 RESID 95 (L): N 117.740 117.740 120.865 -3.125 RESID 95 (L): HA 3.840 3.840 3.860 -0.020 RESID 95 (L): C 177.290 177.290 175.911 1.379 RESID 95 (L): CA 59.900 59.900 59.847 0.053 RESID 95 (L): H 7.121 7.121 7.150 -0.029 RESID 96 (P): C 179.870 179.870 178.903 0.967 RESID 96 (P): CA 65.800 65.800 65.693 0.107 RESID 96 (P): CB 31.600 31.600 31.433 0.167 RESID 97 (Q): N 114.090 114.090 116.782 -2.692 RESID 97 (Q): HA 4.187 4.187 4.023 0.164 RESID 97 (Q): C 177.900 177.900 178.762 -0.862 RESID 97 (Q): CA 57.670 57.670 58.970 -1.300 RESID 97 (Q): CB 29.000 29.000 28.704 0.296 RESID 97 (Q): H 7.787 7.787 8.012 -0.225 RESID 98 (L): N 119.820 119.820 114.985 4.835 RESID 98 (L): HA 3.915 3.915 4.430 -0.515 RESID 98 (L): C 178.030 178.030 177.669 0.361 RESID 98 (L): CA 57.670 57.670 57.117 0.553 RESID 98 (L): CB 42.440 42.440 40.972 1.468 RESID 98 (L): H 8.086 8.086 8.371 -0.285 RESID 99 (A): N 118.210 118.210 122.970 -4.760 RESID 99 (A): HA 3.807 3.807 4.013 -0.206 RESID 99 (A): C 177.090 177.090 179.637 -2.547 RESID 99 (A): CA 54.730 54.730 54.765 -0.035 RESID 99 (A): CB 18.400 18.400 17.994 0.406 RESID 99 (A): H 7.349 7.349 7.686 -0.337 RESID 100 (N): N 112.410 112.410 117.905 -5.495 RESID 100 (N): HA 4.374 4.374 4.386 -0.011 RESID 100 (N): C 176.240 176.240 177.424 -1.184 RESID 100 (N): CA 54.270 54.270 55.982 -1.712 RESID 100 (N): CB 38.620 38.620 37.948 0.672 RESID 100 (N): H 7.443 7.443 7.896 -0.453 RESID 101 (M): N 115.650 115.650 118.435 -2.785 RESID 101 (M): HA 3.738 3.738 4.000 -0.262 RESID 101 (M): C 176.070 176.070 178.583 -2.513 RESID 101 (M): CA 59.510 59.510 59.368 0.142 RESID 101 (M): CB 35.170 35.170 32.349 2.821 RESID 101 (M): H 7.733 7.733 7.546 0.187 RESID 102 (N): N 114.600 114.600 117.670 -3.070 RESID 102 (N): HA 4.832 4.832 4.473 0.359 RESID 102 (N): C 174.870 174.870 177.709 -2.839 RESID 102 (N): CA 53.610 53.610 56.190 -2.580 RESID 102 (N): CB 42.930 42.930 38.146 4.784 RESID 102 (N): H 7.189 7.189 7.974 -0.785 RESID 103 (S): C 175.690 175.690 176.028 -0.338 RESID 103 (S): CA 61.540 61.540 61.902 -0.362 RESID 103 (S): CB 63.350 63.350 62.958 0.392 RESID 104 (D): N 121.490 121.490 121.488 0.002 RESID 104 (D): HA 4.750 4.750 4.528 0.222 RESID 104 (D): C 176.290 176.290 176.841 -0.551 RESID 104 (D): CA 56.560 56.560 55.934 0.626 RESID 104 (D): CB 41.330 41.330 40.852 0.478 RESID 104 (D): H 8.761 8.761 7.859 0.902 RESID 105 (A): N 121.330 121.330 119.322 2.008 RESID 105 (A): HA 4.352 4.352 4.501 -0.149 RESID 105 (A): C 175.950 175.950 177.155 -1.205 RESID 105 (A): CA 51.970 51.970 52.559 -0.589 RESID 105 (A): CB 18.890 18.890 19.995 -1.105 RESID 105 (A): H 7.847 7.847 7.800 0.047 RESID 106 (A): N 120.580 120.580 121.636 -1.056 RESID 106 (A): HA 4.117 4.117 4.483 -0.366 RESID 106 (A): C 178.440 178.440 178.202 0.238 RESID 106 (A): CA 54.460 54.460 52.238 2.222 RESID 106 (A): CB 19.200 19.200 20.221 -1.022 RESID 106 (A): H 7.183 7.183 7.676 -0.493 RESID 107 (G): N 106.130 106.130 107.892 -1.762 RESID 107 (G): C 174.310 174.310 173.335 0.975 RESID 107 (G): CA 45.750 45.750 45.589 0.161 RESID 107 (G): H 8.554 8.554 8.397 0.157 RESID 108 (V): N 121.330 121.330 117.535 3.795 RESID 108 (V): HA 4.525 4.525 4.314 0.211 RESID 108 (V): C 174.360 174.360 174.400 -0.040 RESID 108 (V): CA 61.740 61.740 60.552 1.188 RESID 108 (V): CB 32.950 32.950 33.990 -1.040 RESID 108 (V): H 7.806 7.806 7.421 0.385 RESID 109 (N): N 124.120 124.120 123.364 0.756 RESID 109 (N): HA 4.991 4.991 4.857 0.134 RESID 109 (N): C 172.880 172.880 173.900 -1.020 RESID 109 (N): CA 52.830 52.830 52.337 0.493 RESID 109 (N): CB 42.690 42.690 40.884 1.806 RESID 109 (N): H 8.617 8.617 8.822 -0.205 RESID 110 (L): N 124.250 124.250 126.807 -2.557 RESID 110 (L): HA 4.768 4.768 4.436 0.332 RESID 110 (L): C 173.470 173.470 175.139 -1.669 RESID 110 (L): CA 54.990 54.990 54.639 0.351 RESID 110 (L): CB 45.600 45.600 43.193 2.407 RESID 110 (L): H 7.885 7.885 8.583 -0.698 RESID 111 (S): N 116.380 116.380 120.025 -3.645 RESID 111 (S): HA 4.711 4.711 5.031 -0.320 RESID 111 (S): C 172.350 172.350 172.554 -0.204 RESID 111 (S): CA 56.890 56.890 57.471 -0.581 RESID 111 (S): CB 66.410 66.410 65.019 1.391 RESID 111 (S): H 8.681 8.681 8.794 -0.113 RESID 112 (L): N 125.080 125.080 121.042 4.038 RESID 112 (L): HA 5.078 5.078 5.392 -0.314 RESID 112 (L): C 174.950 174.950 175.162 -0.212 RESID 112 (L): CA 53.480 53.480 54.030 -0.550 RESID 112 (L): CB 46.060 46.060 45.977 0.083 RESID 112 (L): H 8.482 8.482 8.476 0.006 RESID 113 (R): N 119.310 119.310 119.752 -0.442 RESID 113 (R): HA 4.835 4.835 4.970 -0.135 RESID 113 (R): C 173.170 173.170 174.217 -1.047 RESID 113 (R): CA 54.530 54.530 54.803 -0.273 RESID 113 (R): CB 34.090 34.090 35.346 -1.256 RESID 113 (R): H 8.471 8.471 9.302 -0.831 RESID 114 (R): N 122.950 122.950 120.323 2.627 RESID 114 (R): HA 5.274 5.274 4.488 0.786 RESID 114 (R): C 175.810 175.810 175.649 0.161 RESID 114 (R): CA 54.660 54.660 55.502 -0.842 RESID 114 (R): CB 32.870 32.870 31.272 1.598 RESID 114 (R): H 8.976 8.976 8.641 0.335 RESID 115 (N): N 126.960 126.960 122.790 4.170 RESID 115 (N): HA 4.912 4.912 4.857 0.055 RESID 115 (N): C 175.230 175.230 175.148 0.082 RESID 115 (N): CA 51.910 51.910 51.213 0.697 RESID 115 (N): CB 39.970 39.970 38.775 1.195 RESID 115 (N): H 9.446 9.446 8.950 0.496 RESID 116 (G): N 116.850 116.850 114.728 2.122 RESID 116 (G): H 9.171 9.171 8.467 0.704 RESID 117 (N): N 125.360 125.360 123.373 1.987 RESID 117 (N): HA 4.425 4.425 4.687 -0.262 RESID 117 (N): C 172.050 172.050 174.935 -2.885 RESID 117 (N): CA 53.090 53.090 53.958 -0.868 RESID 117 (N): CB 38.690 38.690 39.683 -0.993 RESID 117 (N): H 8.802 8.802 8.419 0.383 RESID 118 (I): N 118.420 118.420 115.511 2.909 RESID 118 (I): HA 4.613 4.613 4.442 0.171 RESID 118 (I): C 174.560 174.560 173.605 0.955 RESID 118 (I): CA 60.160 60.160 60.417 -0.257 RESID 118 (I): CB 40.180 40.180 40.179 0.001 RESID 118 (I): H 7.661 7.661 7.917 -0.256 RESID 119 (V): N 127.270 127.270 123.288 3.982 RESID 119 (V): HA 4.778 4.778 4.673 0.105 RESID 119 (V): C 174.400 174.400 175.080 -0.680 RESID 119 (V): CA 62.130 62.130 60.714 1.416 RESID 119 (V): CB 34.290 34.290 34.369 -0.079 RESID 119 (V): H 8.921 8.921 8.906 0.015 RESID 120 (I): N 125.190 125.190 121.204 3.986 RESID 120 (I): HA 4.642 4.642 5.087 -0.445 RESID 120 (I): C 174.760 174.760 173.598 1.162 RESID 120 (I): CA 61.080 61.080 59.074 2.006 RESID 120 (I): CB 42.340 42.340 40.986 1.354 RESID 120 (I): H 8.966 8.966 9.255 -0.289 RESID 121 (L): N 130.790 130.790 126.016 4.774 RESID 121 (L): HA 5.255 5.255 5.174 0.081 RESID 121 (L): C 175.620 175.620 174.431 1.189 RESID 121 (L): CA 53.870 53.870 53.534 0.336 RESID 121 (L): CB 45.380 45.380 45.571 -0.191 RESID 121 (L): H 9.469 9.469 9.078 0.391 RESID 122 (E): N 127.240 127.240 126.697 0.543 RESID 122 (E): HA 5.065 5.065 5.208 -0.143 RESID 122 (E): C 175.150 175.150 174.733 0.417 RESID 122 (E): CA 55.380 55.380 54.452 0.928 RESID 122 (E): CB 33.820 33.820 33.677 0.143 RESID 122 (E): H 8.737 8.737 9.210 -0.473 RESID 123 (G): N 110.660 110.660 112.686 -2.026 RESID 123 (G): C 172.210 172.210 172.205 0.005 RESID 123 (G): CA 45.360 45.360 44.664 0.696 RESID 123 (G): H 8.926 8.926 9.213 -0.287 RESID 124 (R): N 122.760 122.760 117.853 4.907 RESID 124 (R): HA 4.971 4.971 5.130 -0.159 RESID 124 (R): C 173.450 173.450 173.694 -0.244 RESID 124 (R): CA 55.640 55.640 55.387 0.253 RESID 124 (R): CB 34.020 34.020 35.880 -1.860 RESID 124 (R): H 8.960 8.960 8.524 0.436 RESID 125 (A): N 125.310 125.310 123.999 1.311 RESID 125 (A): HA 4.802 4.802 4.809 -0.007 RESID 125 (A): C 174.180 174.180 174.884 -0.704 RESID 125 (A): CA 51.060 51.060 51.255 -0.195 RESID 125 (A): CB 22.120 22.120 21.944 0.176 RESID 125 (A): H 8.798 8.798 9.109 -0.311 RESID 126 (D): N 122.090 122.090 124.832 -2.742 RESID 126 (D): HA 4.685 4.685 4.778 -0.093 RESID 126 (D): C 175.550 175.550 174.852 0.698 RESID 126 (D): CA 53.550 53.550 53.105 0.445 RESID 126 (D): CB 40.850 40.850 40.990 -0.140 RESID 126 (D): H 8.538 8.538 8.781 -0.243 RESID 127 (L): N 126.040 126.040 122.961 3.079 RESID 127 (L): HA 4.715 4.715 4.749 -0.034 RESID 127 (L): C 179.010 179.010 178.116 0.894 RESID 127 (L): CA 54.920 54.920 54.347 0.573 RESID 127 (L): CB 40.180 40.180 42.079 -1.899 RESID 127 (L): H 7.633 7.633 8.417 -0.784 RESID 128 (T): N 117.300 117.300 114.230 3.070 RESID 128 (T): HA 3.431 3.431 4.301 -0.870 RESID 128 (T): C 176.060 176.060 176.294 -0.234 RESID 128 (T): CA 66.910 66.910 64.939 1.972 RESID 128 (T): CB 69.320 69.320 68.828 0.492 RESID 128 (T): H 8.946 8.946 8.166 0.780 RESID 129 (S): N 114.130 114.130 116.258 -2.128 RESID 129 (S): HA 4.438 4.438 4.620 -0.182 RESID 129 (S): C 173.830 173.830 174.055 -0.225 RESID 129 (S): CA 58.980 58.980 57.624 1.356 RESID 129 (S): CB 63.840 63.840 62.700 1.140 RESID 129 (S): H 8.562 8.562 8.209 0.353 RESID 130 (V): N 122.310 122.310 122.961 -0.651 RESID 130 (V): HA 4.022 4.022 3.947 0.075 RESID 130 (V): C 175.000 175.000 176.301 -1.301 RESID 130 (V): CA 62.590 62.590 62.519 0.071 RESID 130 (V): CB 31.930 31.930 33.407 -1.477 RESID 130 (V): H 7.425 7.425 7.291 0.134 RESID 133 (P): C 177.250 177.250 176.279 0.971 RESID 133 (P): CA 64.420 64.420 63.705 0.715 RESID 133 (P): CB 32.260 32.260 32.247 0.013 RESID 134 (D): N 117.360 117.360 114.930 2.430 RESID 134 (D): HA 4.846 4.846 4.361 0.485 RESID 134 (D): C 175.760 175.760 175.391 0.369 RESID 134 (D): CA 53.940 53.940 53.237 0.703 RESID 134 (D): CB 41.870 41.870 39.461 2.409 RESID 134 (D): H 8.348 8.348 8.471 -0.123 RESID 135 (A): N 123.540 123.540 121.956 1.584 RESID 135 (A): HA 4.283 4.283 4.703 -0.420 RESID 135 (A): C 176.200 176.200 175.625 0.575 RESID 135 (A): CA 54.270 54.270 51.077 3.193 RESID 135 (A): CB 19.890 19.890 20.999 -1.109 RESID 135 (A): H 7.338 7.338 7.284 0.054 RESID 136 (D): N 124.730 124.730 123.205 1.525 RESID 136 (D): HA 4.669 4.669 5.083 -0.414 RESID 136 (D): C 173.480 173.480 175.031 -1.551 RESID 136 (D): CA 53.220 53.220 53.981 -0.761 RESID 136 (D): CB 42.540 42.540 44.984 -2.444 RESID 136 (D): H 8.066 8.066 8.859 -0.793 RESID 137 (V): N 125.150 125.150 123.179 1.971 RESID 137 (V): HA 5.207 5.207 4.997 0.210 RESID 137 (V): C 174.550 174.550 174.522 0.028 RESID 137 (V): CA 61.020 61.020 60.870 0.150 RESID 137 (V): CB 33.350 33.350 33.815 -0.465 RESID 137 (V): H 8.764 8.764 8.795 -0.031 RESID 138 (E): N 126.880 126.880 126.837 0.043 RESID 138 (E): HA 5.424 5.424 5.762 -0.338 RESID 138 (E): C 173.470 173.470 174.671 -1.201 RESID 138 (E): CA 55.250 55.250 54.327 0.923 RESID 138 (E): CB 36.250 36.250 33.917 2.333 RESID 138 (E): H 8.521 8.521 9.218 -0.697 RESID 139 (L): N 126.920 126.920 127.774 -0.854 RESID 139 (L): HA 5.597 5.597 5.473 0.124 RESID 139 (L): C 174.620 174.620 175.239 -0.619 RESID 139 (L): CA 53.480 53.480 53.359 0.121 RESID 139 (L): CB 46.330 46.330 45.459 0.871 RESID 139 (L): H 8.917 8.917 9.108 -0.191 RESID 140 (T): N 124.170 124.170 124.758 -0.588 RESID 140 (T): HA 5.452 5.452 4.973 0.479 RESID 140 (T): C 173.350 173.350 173.660 -0.310 RESID 140 (T): CA 62.520 62.520 61.967 0.553 RESID 140 (T): CB 71.080 71.080 69.341 1.739 RESID 140 (T): H 9.026 9.026 9.440 -0.414 RESID 141 (V): N 126.100 126.100 128.362 -2.262 RESID 141 (V): HA 4.803 4.803 5.294 -0.491 RESID 141 (V): C 172.450 172.450 173.995 -1.545 RESID 141 (V): CA 61.150 61.150 60.402 0.748 RESID 141 (V): CB 35.100 35.100 34.101 0.999 RESID 141 (V): H 9.670 9.670 9.248 0.422 RESID 142 (A): N 129.650 129.650 130.025 -0.375 RESID 142 (A): HA 5.301 5.301 4.943 0.358 RESID 142 (A): C 175.870 175.870 175.698 0.172 RESID 142 (A): CA 50.470 50.470 49.730 0.740 RESID 142 (A): CB 21.710 21.710 21.524 0.186 RESID 142 (A): H 8.770 8.770 9.052 -0.282 RESID 143 (F): N 120.760 120.760 118.564 2.196 RESID 143 (F): HA 4.665 4.665 5.699 -1.034 RESID 143 (F): C 174.760 174.760 173.803 0.957 RESID 143 (F): CA 56.490 56.490 54.105 2.385 RESID 143 (F): CB 41.260 41.260 41.583 -0.323 RESID 143 (F): H 9.313 9.313 8.822 0.491 RESID 144 (P): HA 4.607 4.607 4.511 0.096 RESID 144 (P): C 174.230 174.230 175.399 -1.169 RESID 144 (P): CA 63.440 63.440 62.695 0.745 RESID 144 (P): CB 30.500 30.500 29.587 0.913 RESID 145 (A): N 119.630 119.630 121.342 -1.712 RESID 145 (A): HA 4.407 4.407 4.709 -0.302 RESID 145 (A): C 174.040 174.040 175.687 -1.647 RESID 145 (A): CA 50.400 50.400 51.306 -0.906 RESID 145 (A): CB 23.810 23.810 20.968 2.842 RESID 145 (A): H 7.234 7.234 8.281 -1.047 RESID 146 (A): N 117.290 117.290 120.482 -3.192 RESID 146 (A): HA 3.677 3.677 4.673 -0.996 RESID 146 (A): C 177.360 177.360 174.793 2.567 RESID 146 (A): CA 53.220 53.220 52.215 1.005 RESID 146 (A): CB 18.670 18.670 20.396 -1.726 RESID 146 (A): H 8.190 8.190 7.939 0.251 RESID 147 (V): N 120.660 120.660 124.383 -3.723 RESID 147 (V): HA 3.971 3.971 4.148 -0.177 RESID 147 (V): C 177.840 177.840 175.823 2.017 RESID 147 (V): CA 62.520 62.520 62.052 0.468 RESID 147 (V): CB 32.600 32.600 33.478 -0.878 RESID 147 (V): H 8.153 8.153 8.935 -0.782 RESID 148 (T): N 121.820 121.820 121.721 0.099 RESID 148 (T): HA 4.250 4.250 4.478 -0.228 RESID 148 (T): C 175.570 175.570 175.152 0.418 RESID 148 (T): CA 63.110 63.110 63.239 -0.129 RESID 148 (T): CB 68.780 68.780 69.870 -1.090 RESID 148 (T): H 9.060 9.060 8.714 0.346 RESID 149 (S): N 114.900 114.900 115.580 -0.680 RESID 149 (S): HA 4.604 4.604 4.735 -0.131 RESID 149 (S): C 172.740 172.740 172.110 0.630 RESID 149 (S): CA 57.670 57.670 58.643 -0.973 RESID 149 (S): CB 65.060 65.060 66.008 -0.948 RESID 149 (S): H 7.277 7.277 7.928 -0.651 RESID 150 (T): N 117.480 117.480 116.857 0.623 RESID 150 (T): HA 5.180 5.180 4.698 0.482 RESID 150 (T): C 171.280 171.280 173.129 -1.849 RESID 150 (T): CA 60.880 60.880 61.018 -0.138 RESID 150 (T): CB 68.780 68.780 70.971 -2.191 RESID 150 (T): H 8.391 8.391 8.417 -0.026 RESID 151 (N): N 122.630 122.630 124.575 -1.945 RESID 151 (N): HA 5.208 5.208 5.052 0.156 RESID 151 (N): C 176.840 176.840 174.085 2.755 RESID 151 (N): CA 52.370 52.370 51.936 0.434 RESID 151 (N): CB 38.760 38.760 39.702 -0.942 RESID 151 (N): H 8.258 8.258 9.096 -0.838 RESID 152 (G): N 112.460 112.460 111.031 1.429 RESID 152 (G): C 171.530 171.530 172.153 -0.623 RESID 152 (G): CA 42.610 42.610 45.352 -2.742 RESID 152 (G): H 8.936 8.936 8.166 0.770 RESID 153 (D): N 118.450 118.450 122.949 -4.499 RESID 153 (D): HA 4.641 4.641 4.835 -0.194 RESID 153 (D): C 175.820 175.820 175.028 0.792 RESID 153 (D): CA 53.480 53.480 52.224 1.256 RESID 153 (D): CB 41.800 41.800 42.366 -0.566 RESID 153 (D): H 8.152 8.152 7.920 0.232 RESID 154 (R): N 125.660 125.660 124.272 1.388 RESID 154 (R): HA 4.671 4.671 4.214 0.457 RESID 154 (R): C 176.270 176.270 175.487 0.783 RESID 154 (R): CA 55.970 55.970 56.036 -0.066 RESID 154 (R): CB 29.290 29.290 30.489 -1.199 RESID 154 (R): H 8.461 8.461 8.477 -0.016 RESID 155 (I): N 126.290 126.290 122.985 3.305 RESID 155 (I): HA 4.029 4.029 4.071 -0.042 RESID 155 (I): C 176.730 176.730 176.628 0.102 RESID 155 (I): CA 63.310 63.310 62.731 0.579 RESID 155 (I): CB 37.940 37.940 38.867 -0.927 RESID 155 (I): H 8.199 8.199 8.708 -0.509 RESID 156 (E): N 119.650 119.650 117.876 1.774 RESID 156 (E): HA 4.663 4.663 4.649 0.014 RESID 156 (E): C 174.910 174.910 174.821 0.089 RESID 156 (E): CA 54.460 54.460 53.164 1.296 RESID 156 (E): CB 31.790 31.790 30.919 0.871 RESID 156 (E): H 8.380 8.380 8.013 0.367 RESID 157 (P): HA 4.120 4.120 4.357 -0.237 RESID 157 (P): C 177.710 177.710 176.362 1.348 RESID 157 (P): CA 66.910 66.910 64.686 2.224 RESID 157 (P): CB 31.380 31.380 31.676 -0.296 RESID 158 (E): N 112.170 112.170 113.580 -1.410 RESID 158 (E): HA 4.541 4.541 4.496 0.045 RESID 158 (E): C 174.890 174.890 174.094 0.796 RESID 158 (E): CA 57.080 57.080 55.807 1.273 RESID 158 (E): CB 30.370 30.370 31.120 -0.750 RESID 158 (E): H 8.514 8.514 8.536 -0.022 RESID 159 (V): N 118.090 118.090 119.677 -1.587 RESID 159 (V): HA 5.244 5.244 4.669 0.575 RESID 159 (V): C 174.260 174.260 173.965 0.295 RESID 159 (V): CA 61.870 61.870 60.835 1.035 RESID 159 (V): CB 35.240 35.240 34.612 0.628 RESID 159 (V): H 7.489 7.489 7.278 0.211 RESID 160 (V): N 124.000 124.000 126.484 -2.484 RESID 160 (V): HA 4.897 4.897 4.218 0.679 RESID 160 (V): C 172.900 172.900 173.260 -0.360 RESID 160 (V): CA 59.050 59.050 60.385 -1.335 RESID 160 (V): CB 35.040 35.040 35.562 -0.522 RESID 160 (V): H 9.061 9.061 8.867 0.194 RESID 161 (Q): N 124.850 124.850 122.535 2.315 RESID 161 (Q): HA 5.669 5.669 5.500 0.169 RESID 161 (Q): C 174.090 174.090 173.916 0.174 RESID 161 (Q): CA 53.870 53.870 53.517 0.353 RESID 161 (Q): CB 36.590 36.590 33.288 3.302 RESID 161 (Q): H 8.729 8.729 8.438 0.291 RESID 162 (W): N 125.290 125.290 125.439 -0.149 RESID 162 (W): HA 4.932 4.932 4.994 -0.062 RESID 162 (W): C 174.970 174.970 175.271 -0.301 RESID 162 (W): CA 58.980 58.980 56.304 2.676 RESID 162 (W): CB 33.210 33.210 32.741 0.469 RESID 162 (W): H 9.737 9.737 9.399 0.338 RESID 163 (K): N 124.450 124.450 124.822 -0.372 RESID 163 (K): HA 4.949 4.949 4.901 0.048 RESID 163 (K): C 176.600 176.600 175.642 0.958 RESID 163 (K): CA 55.380 55.380 55.572 -0.192 RESID 163 (K): CB 32.200 32.200 33.126 -0.926 RESID 163 (K): H 8.607 8.607 8.687 -0.080 RESID 164 (L): N 126.720 126.720 126.810 -0.090 RESID 164 (L): HA 4.412 4.412 4.641 -0.229 RESID 164 (L): C 176.240 176.240 175.775 0.465 RESID 164 (L): CA 55.710 55.710 53.078 2.632 RESID 164 (L): CB 42.070 42.070 41.673 0.397 RESID 164 (L): H 8.421 8.421 9.199 -0.778 RESID 165 (K): N 124.100 124.100 125.083 -0.983 RESID 165 (K): HA 4.567 4.567 4.911 -0.344 RESID 165 (K): C 174.700 174.700 174.062 0.638 RESID 165 (K): CA 54.140 54.140 53.230 0.910 RESID 165 (K): CB 33.070 33.070 34.120 -1.050 RESID 165 (K): H 8.478 8.478 8.448 0.030 RESID 166 (P): HA 4.308 4.308 4.457 -0.149 RESID 166 (P): C 176.680 176.680 177.764 -1.084 RESID 166 (P): CA 63.570 63.570 62.529 1.042 RESID 166 (P): CB 32.940 32.940 32.346 0.594 RESID 167 (G): N 108.330 108.330 110.057 -1.727 RESID 167 (G): C 173.420 173.420 174.317 -0.897 RESID 167 (G): CA 46.210 46.210 45.733 0.477 RESID 167 (G): H 7.569 7.569 8.808 -1.239 RESID 168 (V): N 109.980 109.980 117.933 -7.953 RESID 168 (V): HA 4.788 4.788 4.564 0.224 RESID 168 (V): C 176.480 176.480 174.956 1.524 RESID 168 (V): CA 59.050 59.050 60.647 -1.597 RESID 168 (V): CB 37.200 37.200 34.474 2.727 RESID 168 (V): H 6.866 6.866 7.567 -0.701 RESID 169 (V): N 125.260 125.260 121.532 3.728 RESID 169 (V): HA 4.753 4.753 4.970 -0.217 RESID 169 (V): C 176.760 176.760 175.165 1.595 RESID 169 (V): CA 62.650 62.650 60.187 2.463 RESID 169 (V): CB 32.150 32.150 33.684 -1.534 RESID 169 (V): H 8.860 8.860 8.187 0.673 RESID 170 (S): N 124.570 124.570 123.485 1.085 RESID 170 (S): HA 4.986 4.986 4.942 0.044 RESID 170 (S): C 172.580 172.580 172.992 -0.412 RESID 170 (S): CA 59.120 59.120 56.809 2.311 RESID 170 (S): CB 66.220 66.220 65.204 1.016 RESID 170 (S): H 8.861 8.861 8.910 -0.049 RESID 171 (T): N 114.410 114.410 117.021 -2.611 RESID 171 (T): HA 4.854 4.854 4.635 0.219 RESID 171 (T): C 174.240 174.240 174.097 0.143 RESID 171 (T): CA 60.820 60.820 61.194 -0.374 RESID 171 (T): CB 71.260 71.260 70.078 1.182 RESID 171 (T): H 8.426 8.426 8.568 -0.142 RESID 172 (M): N 123.120 123.120 125.294 -2.174 RESID 172 (M): HA 4.641 4.641 4.953 -0.312 RESID 172 (M): C 174.230 174.230 174.593 -0.363 RESID 172 (M): CA 55.380 55.380 54.882 0.498 RESID 172 (M): CB 35.690 35.690 35.750 -0.060 RESID 172 (M): H 8.340 8.340 9.049 -0.709 RESID 173 (S): N 116.190 116.190 119.134 -2.944 RESID 173 (S): HA 5.369 5.369 5.665 -0.296 RESID 173 (S): C 174.750 174.750 172.821 1.929 RESID 173 (S): CA 56.890 56.890 56.339 0.551 RESID 173 (S): CB 65.960 65.960 65.766 0.194 RESID 173 (S): H 8.587 8.587 8.755 -0.168 RESID 174 (A): N 127.330 127.330 128.658 -1.328 RESID 174 (A): HA 5.387 5.387 5.009 0.378 RESID 174 (A): C 174.260 174.260 174.920 -0.660 RESID 174 (A): CA 52.700 52.700 52.111 0.589 RESID 174 (A): CB 23.370 23.370 22.471 0.899 RESID 174 (A): H 9.026 9.026 9.159 -0.133 RESID 175 (Q): N 117.210 117.210 123.834 -6.624 RESID 175 (Q): HA 5.610 5.610 5.585 0.025 RESID 175 (Q): C 173.590 173.590 174.437 -0.847 RESID 175 (Q): CA 54.400 54.400 54.044 0.356 RESID 175 (Q): CB 33.200 33.200 32.667 0.533 RESID 175 (Q): H 8.379 8.379 9.133 -0.754 RESID 176 (A): N 122.060 122.060 125.707 -3.647 RESID 176 (A): HA 4.656 4.656 5.001 -0.345 RESID 176 (A): C 174.200 174.200 174.565 -0.365 RESID 176 (A): CA 51.710 51.710 50.957 0.753 RESID 176 (A): CB 24.360 24.360 22.786 1.574 RESID 176 (A): H 8.749 8.749 9.159 -0.410 RESID 177 (R): N 119.960 119.960 121.236 -1.276 RESID 177 (R): HA 5.534 5.534 4.478 1.056 RESID 177 (R): C 176.370 176.370 174.429 1.941 RESID 177 (R): CA 54.660 54.660 54.559 0.102 RESID 177 (R): CB 32.610 32.610 31.064 1.546 RESID 177 (R): H 7.795 7.795 8.009 -0.214 RESID 178 (Y): N 121.900 121.900 119.950 1.950 RESID 178 (Y): HA 4.692 4.692 4.642 0.050 RESID 178 (Y): C 173.740 173.740 174.786 -1.046 RESID 178 (Y): CA 58.260 58.260 56.300 1.960 RESID 178 (Y): CB 37.850 37.850 42.863 -5.013 RESID 178 (Y): H 8.574 8.574 8.727 -0.153 RESID 179 (T): N 116.560 116.560 114.642 1.918 RESID 179 (T): HA 3.723 3.723 4.181 -0.458 RESID 179 (T): C 173.170 173.170 174.029 -0.859 RESID 179 (T): CA 63.770 63.770 61.753 2.017 RESID 179 (T): CB 70.610 70.610 68.012 2.598 RESID 179 (T): H 8.254 8.254 8.673 -0.419 RESID 180 (D): N 125.790 125.790 126.714 -0.924 RESID 180 (D): HA 4.296 4.296 4.511 -0.215 RESID 180 (D): C 175.690 175.690 176.084 -0.394 RESID 180 (D): CA 51.910 51.910 52.821 -0.911 RESID 180 (D): CB 41.980 41.980 41.896 0.084 RESID 180 (D): H 8.175 8.175 7.894 0.281 RESID 181 (P): HA 4.337 4.337 4.334 0.003 RESID 181 (P): C 177.880 177.880 176.920 0.960 RESID 181 (P): CA 64.490 64.490 64.252 0.237 RESID 181 (P): CB 32.220 32.220 32.239 -0.019 RESID 182 (N): N 117.380 117.380 115.747 1.633 RESID 182 (N): HA 4.651 4.651 4.560 0.091 RESID 182 (N): C 175.950 175.950 174.624 1.326 RESID 182 (N): CA 54.590 54.590 53.208 1.382 RESID 182 (N): CB 39.030 39.030 38.944 0.086 RESID 182 (N): H 8.539 8.539 7.947 0.592 RESID 183 (T): N 112.320 112.320 106.420 5.900 RESID 183 (T): HA 4.313 4.313 4.016 0.297 RESID 183 (T): C 174.800 174.800 173.922 0.878 RESID 183 (T): CA 62.520 62.520 62.706 -0.186 RESID 183 (T): CB 70.020 70.020 67.067 2.953 RESID 183 (T): H 7.733 7.733 7.547 0.186 RESID 184 (R): N 123.680 123.680 122.253 1.427 RESID 184 (R): HA 4.378 4.378 4.514 -0.136 RESID 184 (R): H 7.902 7.902 9.206 -1.304 N HA C CA CB H RESID 17 (E): 0.147 -0.293 1.026 1.607 0.486 0.262 RESID 18 (N): -5.075 -0.328 -0.931 0.793 -0.359 0.053 RESID 19 (L): 1.091 -0.464 0.539 1.144 1.627 -0.272 RESID 20 (Y): -1.434 0.238 0.150 -0.714 0.245 0.199 RESID 21 (F): 0.000 -0.447 0.692 2.907 -0.800 0.342 RESID 22 (Q): 1.707 -0.061 -1.612 -1.551 -0.520 -1.368 RESID 23 (G): 3.166 ----- 0.246 -0.214 ----- -1.539 RESID 26 (L): ----- -0.032 1.227 1.964 1.834 ----- RESID 27 (R): 0.419 0.129 -0.723 1.896 3.074 -0.179 RESID 28 (V): 0.771 0.128 1.560 0.256 -0.451 0.104 RESID 29 (R): -3.682 -0.071 -0.163 0.312 1.327 -0.254 RESID 30 (A): -3.845 0.373 -0.515 0.067 1.899 -0.385 RESID 31 (S): -1.505 -0.142 0.320 -0.266 0.522 -0.031 RESID 32 (I): -0.998 0.635 0.942 -0.133 -0.278 -0.449 RESID 33 (T): 0.613 -0.348 -0.473 0.043 0.746 0.694 RESID 34 (I): -0.489 -0.226 1.140 1.582 0.212 -0.536 RESID 35 (S): -0.657 0.020 0.475 -0.064 2.145 0.261 RESID 36 (P): ----- ----- -1.346 0.258 0.112 ----- RESID 37 (D): -3.454 0.018 -2.138 -1.491 -0.012 -0.570 RESID 38 (D): -0.080 -0.186 -1.612 0.269 -3.238 0.323 RESID 39 (L): -5.658 -0.296 3.215 -0.785 0.757 -0.172 RESID 40 (V): -5.525 0.180 0.350 1.171 0.496 0.751 RESID 41 (S): 1.110 0.026 -1.536 -0.269 1.237 -0.131 RESID 42 (G): 0.038 ----- -0.050 2.389 ----- -0.162 RESID 43 (E): -0.014 0.093 0.270 -0.184 0.812 -0.324 RESID 44 (I): -1.198 0.458 -0.442 -0.523 3.407 0.163 RESID 45 (I): -2.068 -0.194 -0.019 1.047 2.654 -0.098 RESID 46 (A): -2.336 0.133 -1.983 0.682 0.503 -0.519 RESID 47 (A): -2.016 0.417 -1.235 0.536 2.664 0.007 RESID 48 (A): -6.733 0.360 -2.462 1.471 1.589 0.463 RESID 53 (S): ----- ----- -0.346 1.038 0.480 ----- RESID 54 (K): 0.115 0.125 -0.726 -1.514 -0.085 0.175 RESID 55 (D): -1.002 -0.241 0.288 0.305 0.215 -0.471 RESID 56 (T): 0.802 -0.021 2.087 -0.013 -0.025 0.244 RESID 57 (G): 0.717 ----- -0.741 0.964 ----- 0.818 RESID 58 (P): ----- -0.230 -1.692 0.619 0.389 ----- RESID 59 (A): -2.114 -0.028 0.430 0.041 1.505 0.197 RESID 60 (L): 0.699 0.279 -0.930 -0.915 -0.412 0.307 RESID 61 (D): -6.989 -0.202 1.806 -0.012 -0.151 -0.866 RESID 62 (G): -0.914 ----- 0.386 0.355 ----- 0.525 RESID 63 (D): -0.911 -0.187 0.832 1.376 0.405 -0.120 RESID 64 (V): -5.211 -0.138 1.694 -0.255 0.073 0.062 RESID 65 (P): ----- 0.088 ----- ----- ----- ----- RESID 66 (F): -0.855 0.313 ----- ----- ----- -1.767 RESID 67 (S): -1.942 0.048 -1.253 0.712 ----- -0.385 RESID 68 (Q): 2.873 0.206 0.576 0.357 -0.633 0.534 RESID 69 (K): 1.655 -0.017 -0.242 2.209 0.174 0.350 RESID 70 (V): -2.789 0.308 -0.490 0.555 0.937 -0.087 RESID 71 (A): -4.254 0.147 1.434 0.675 0.873 -0.199 RESID 72 (V): 1.720 -0.063 0.641 1.198 -0.342 0.531 RESID 73 (S): -1.981 0.082 1.053 0.429 0.279 0.413 RESID 74 (N): -0.712 0.092 -0.440 1.513 0.662 0.150 RESID 75 (Y): 2.299 -0.053 0.039 -0.794 1.293 -0.735 RESID 76 (D): -0.618 -0.235 0.326 0.344 -0.657 -0.233 RESID 77 (S): -3.842 -0.278 0.848 1.383 -0.723 -0.387 RESID 78 (D): 1.750 -0.083 -1.629 0.818 -0.798 0.231 RESID 79 (G): 2.720 ----- 0.431 0.310 ----- 0.653 RESID 80 (Y): -1.384 -0.411 0.585 0.275 0.270 0.307 RESID 81 (V): -2.080 -0.221 0.348 0.152 1.216 0.043 RESID 82 (G): -3.909 ----- 1.809 0.935 ----- -0.861 RESID 83 (S): 7.093 0.015 -2.701 0.507 0.335 0.697 RESID 84 (Q): 1.017 -0.180 -1.211 0.309 0.294 -0.121 RESID 85 (A): -2.253 0.724 0.403 -0.496 2.580 0.352 RESID 86 (V): -5.986 0.123 0.366 0.059 2.413 -0.341 RESID 87 (F): -3.359 0.223 0.372 -0.365 0.154 -0.566 RESID 88 (S): -0.846 0.249 -1.623 -0.156 -0.112 -0.502 RESID 89 (D): 0.906 -0.331 0.237 0.583 -1.389 -0.141 RESID 90 (L): 4.210 -0.468 0.743 1.976 -1.668 1.277 RESID 91 (T): -0.805 -0.586 1.140 1.176 -1.131 0.187 RESID 92 (F): -3.106 0.286 2.023 -3.398 -3.182 0.850 RESID 93 (A): -1.387 0.381 1.476 -0.375 1.040 -0.710 RESID 94 (E): 0.891 -0.074 -0.799 0.898 1.177 -0.132 RESID 95 (L): -3.125 -0.020 1.379 0.053 ----- -0.029 RESID 96 (P): ----- ----- 0.967 0.107 0.167 ----- RESID 97 (Q): -2.692 0.164 -0.862 -1.300 0.296 -0.225 RESID 98 (L): 4.835 -0.515 0.361 0.553 1.468 -0.285 RESID 99 (A): -4.760 -0.206 -2.547 -0.035 0.406 -0.337 RESID 100 (N): -5.495 -0.011 -1.184 -1.712 0.672 -0.453 RESID 101 (M): -2.785 -0.262 -2.513 0.142 2.821 0.187 RESID 102 (N): -3.070 0.359 -2.839 -2.580 4.784 -0.785 RESID 103 (S): ----- ----- -0.338 -0.362 0.392 ----- RESID 104 (D): 0.002 0.222 -0.551 0.626 0.478 0.902 RESID 105 (A): 2.008 -0.149 -1.205 -0.589 -1.105 0.047 RESID 106 (A): -1.056 -0.366 0.238 2.222 -1.022 -0.493 RESID 107 (G): -1.762 ----- 0.975 0.161 ----- 0.157 RESID 108 (V): 3.795 0.211 -0.040 1.188 -1.040 0.385 RESID 109 (N): 0.756 0.134 -1.020 0.493 1.806 -0.205 RESID 110 (L): -2.557 0.332 -1.669 0.351 2.407 -0.698 RESID 111 (S): -3.645 -0.320 -0.204 -0.581 1.391 -0.113 RESID 112 (L): 4.038 -0.314 -0.212 -0.550 0.083 0.006 RESID 113 (R): -0.442 -0.135 -1.047 -0.273 -1.256 -0.831 RESID 114 (R): 2.627 0.786 0.161 -0.842 1.598 0.335 RESID 115 (N): 4.170 0.055 0.082 0.697 1.195 0.496 RESID 116 (G): 2.122 ----- ----- ----- ----- 0.704 RESID 117 (N): 1.987 -0.262 -2.885 -0.868 -0.993 0.383 RESID 118 (I): 2.909 0.171 0.955 -0.257 0.001 -0.256 RESID 119 (V): 3.982 0.105 -0.680 1.416 -0.079 0.015 RESID 120 (I): 3.986 -0.445 1.162 2.006 1.354 -0.289 RESID 121 (L): 4.774 0.081 1.189 0.336 -0.191 0.391 RESID 122 (E): 0.543 -0.143 0.417 0.928 0.143 -0.473 RESID 123 (G): -2.026 ----- 0.005 0.696 ----- -0.287 RESID 124 (R): 4.907 -0.159 -0.244 0.253 -1.860 0.436 RESID 125 (A): 1.311 -0.007 -0.704 -0.195 0.176 -0.311 RESID 126 (D): -2.742 -0.093 0.698 0.445 -0.140 -0.243 RESID 127 (L): 3.079 -0.034 0.894 0.573 -1.899 -0.784 RESID 128 (T): 3.070 -0.870 -0.234 1.972 0.492 0.780 RESID 129 (S): -2.128 -0.182 -0.225 1.356 1.140 0.353 RESID 130 (V): -0.651 0.075 -1.301 0.071 -1.477 0.134 RESID 133 (P): ----- ----- 0.971 0.715 0.013 ----- RESID 134 (D): 2.430 0.485 0.369 0.703 2.409 -0.123 RESID 135 (A): 1.584 -0.420 0.575 3.193 -1.109 0.054 RESID 136 (D): 1.525 -0.414 -1.551 -0.761 -2.444 -0.793 RESID 137 (V): 1.971 0.210 0.028 0.150 -0.465 -0.031 RESID 138 (E): 0.043 -0.338 -1.201 0.923 2.333 -0.697 RESID 139 (L): -0.854 0.124 -0.619 0.121 0.871 -0.191 RESID 140 (T): -0.588 0.479 -0.310 0.553 1.739 -0.414 RESID 141 (V): -2.262 -0.491 -1.545 0.748 0.999 0.422 RESID 142 (A): -0.375 0.358 0.172 0.740 0.186 -0.282 RESID 143 (F): 2.196 -1.034 0.957 2.385 -0.323 0.491 RESID 144 (P): ----- 0.096 -1.169 0.745 0.913 ----- RESID 145 (A): -1.712 -0.302 -1.647 -0.906 2.842 -1.047 RESID 146 (A): -3.192 -0.996 2.567 1.005 -1.726 0.251 RESID 147 (V): -3.723 -0.177 2.017 0.468 -0.878 -0.782 RESID 148 (T): 0.099 -0.228 0.418 -0.129 -1.090 0.346 RESID 149 (S): -0.680 -0.131 0.630 -0.973 -0.948 -0.651 RESID 150 (T): 0.623 0.482 -1.849 -0.138 -2.191 -0.026 RESID 151 (N): -1.945 0.156 2.755 0.434 -0.942 -0.838 RESID 152 (G): 1.429 ----- -0.623 -2.742 ----- 0.770 RESID 153 (D): -4.499 -0.194 0.792 1.256 -0.566 0.232 RESID 154 (R): 1.388 0.457 0.783 -0.066 -1.199 -0.016 RESID 155 (I): 3.305 -0.042 0.102 0.579 -0.927 -0.509 RESID 156 (E): 1.774 0.014 0.089 1.296 0.871 0.367 RESID 157 (P): ----- -0.237 1.348 2.224 -0.296 ----- RESID 158 (E): -1.410 0.045 0.796 1.273 -0.750 -0.022 RESID 159 (V): -1.587 0.575 0.295 1.035 0.628 0.211 RESID 160 (V): -2.484 0.679 -0.360 -1.335 -0.522 0.194 RESID 161 (Q): 2.315 0.169 0.174 0.353 3.302 0.291 RESID 162 (W): -0.149 -0.062 -0.301 2.676 0.469 0.338 RESID 163 (K): -0.372 0.048 0.958 -0.192 -0.926 -0.080 RESID 164 (L): -0.090 -0.229 0.465 2.632 0.397 -0.778 RESID 165 (K): -0.983 -0.344 0.638 0.910 -1.050 0.030 RESID 166 (P): ----- -0.149 -1.084 1.042 0.594 ----- RESID 167 (G): -1.727 ----- -0.897 0.477 ----- -1.239 RESID 168 (V): -7.953 0.224 1.524 -1.597 2.727 -0.701 RESID 169 (V): 3.728 -0.217 1.595 2.463 -1.534 0.673 RESID 170 (S): 1.085 0.044 -0.412 2.311 1.016 -0.049 RESID 171 (T): -2.611 0.219 0.143 -0.374 1.182 -0.142 RESID 172 (M): -2.174 -0.312 -0.363 0.498 -0.060 -0.709 RESID 173 (S): -2.944 -0.296 1.929 0.551 0.194 -0.168 RESID 174 (A): -1.328 0.378 -0.660 0.589 0.899 -0.133 RESID 175 (Q): -6.624 0.025 -0.847 0.356 0.533 -0.754 RESID 176 (A): -3.647 -0.345 -0.365 0.753 1.574 -0.410 RESID 177 (R): -1.276 1.056 1.941 0.102 1.546 -0.214 RESID 178 (Y): 1.950 0.050 -1.046 1.960 -5.013 -0.153 RESID 179 (T): 1.918 -0.458 -0.859 2.017 2.598 -0.419 RESID 180 (D): -0.924 -0.215 -0.394 -0.911 0.084 0.281 RESID 181 (P): ----- 0.003 0.960 0.237 -0.019 ----- RESID 182 (N): 1.633 0.091 1.326 1.382 0.086 0.592 RESID 183 (T): 5.900 0.297 0.878 -0.186 2.953 0.186 RESID 184 (R): 1.427 -0.136 ----- ----- ----- -1.304 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 149 Average Difference: 0.465 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 167 Average Difference: 0.020 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 157 Average Difference: -0.005 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 157 Average Difference: -0.418 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 145 Average Difference: -0.347 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 149 Average Difference: 0.085 +/- 0.514 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 120.684 -0.234 RESID 16 (R): HA 4.257 4.257 4.337 -0.080 RESID 16 (R): C 176.490 176.490 175.548 0.942 RESID 16 (R): CA 56.460 56.460 55.520 0.940 RESID 16 (R): CB 30.980 30.980 29.276 1.704 RESID 16 (R): H 8.246 8.246 8.461 -0.215 RESID 17 (E): N 121.190 121.190 122.094 -0.904 RESID 17 (E): HA 4.178 4.178 4.298 -0.120 RESID 17 (E): C 176.230 176.230 175.598 0.632 RESID 17 (E): CA 57.270 57.270 56.535 0.735 RESID 17 (E): CB 30.180 30.180 29.837 0.343 RESID 17 (E): H 8.598 8.598 7.881 0.717 RESID 18 (N): N 119.050 119.050 126.856 -7.806 RESID 18 (N): HA 4.613 4.613 4.967 -0.354 RESID 18 (N): C 174.970 174.970 174.224 0.746 RESID 18 (N): CA 53.410 53.410 52.710 0.700 RESID 18 (N): CB 39.000 39.000 39.206 -0.206 RESID 18 (N): H 8.347 8.347 8.575 -0.228 RESID 19 (L): N 122.080 122.080 124.404 -2.324 RESID 19 (L): HA 4.180 4.180 4.660 -0.480 RESID 19 (L): C 176.930 176.930 176.365 0.565 RESID 19 (L): CA 55.570 55.570 54.697 0.873 RESID 19 (L): CB 42.620 42.620 41.029 1.591 RESID 19 (L): H 8.022 8.022 8.580 -0.558 RESID 20 (Y): N 119.750 119.750 126.410 -6.660 RESID 20 (Y): HA 4.490 4.490 4.497 -0.007 RESID 20 (Y): C 175.560 175.560 175.236 0.324 RESID 20 (Y): CA 57.950 57.950 58.115 -0.165 RESID 20 (Y): CB 38.850 38.850 39.609 -0.759 RESID 20 (Y): H 8.005 8.005 7.942 0.063 RESID 21 (F): N 121.300 121.300 121.796 -0.496 RESID 21 (F): HA 4.537 4.537 4.607 -0.070 RESID 21 (F): C 175.350 175.350 175.491 -0.141 RESID 21 (F): CA 58.210 58.210 57.491 0.719 RESID 21 (F): CB 39.940 39.940 38.399 1.541 RESID 21 (F): H 8.118 8.118 8.109 0.009 RESID 22 (Q): N 122.100 122.100 124.746 -2.646 RESID 22 (Q): HA 4.257 4.257 4.505 -0.248 RESID 22 (Q): C 175.760 175.760 175.928 -0.168 RESID 22 (Q): CA 56.020 56.020 54.752 1.268 RESID 22 (Q): CB 29.750 29.750 29.799 -0.049 RESID 22 (Q): H 8.202 8.202 7.998 0.204 RESID 23 (G): N 108.260 108.260 106.584 1.676 RESID 23 (G): C 173.340 173.340 173.972 -0.632 RESID 23 (G): CA 45.340 45.340 44.691 0.649 RESID 23 (G): H 7.529 7.529 8.529 -1.000 RESID 26 (L): HA 4.882 4.882 5.057 -0.175 RESID 26 (L): C 175.590 175.590 174.665 0.925 RESID 26 (L): CA 55.430 55.430 53.870 1.560 RESID 26 (L): CB 46.040 46.040 44.469 1.571 RESID 27 (R): N 127.470 127.470 127.824 -0.354 RESID 27 (R): HA 5.102 5.102 5.326 -0.224 RESID 27 (R): C 173.540 173.540 174.236 -0.696 RESID 27 (R): CA 55.200 55.200 54.523 0.677 RESID 27 (R): CB 34.210 34.210 33.307 0.903 RESID 27 (R): H 9.050 9.050 9.501 -0.451 RESID 28 (V): N 126.200 126.200 127.018 -0.818 RESID 28 (V): HA 5.181 5.181 5.098 0.083 RESID 28 (V): C 175.070 175.070 174.063 1.007 RESID 28 (V): CA 60.420 60.420 61.322 -0.902 RESID 28 (V): CB 34.950 34.950 33.739 1.212 RESID 28 (V): H 9.256 9.256 9.117 0.139 RESID 29 (R): N 125.660 125.660 128.621 -2.961 RESID 29 (R): HA 5.261 5.261 5.380 -0.119 RESID 29 (R): C 174.450 174.450 174.394 0.056 RESID 29 (R): CA 54.090 54.090 53.827 0.263 RESID 29 (R): CB 34.140 34.140 33.255 0.885 RESID 29 (R): H 8.896 8.896 9.136 -0.240 RESID 30 (A): N 126.340 126.340 131.566 -5.226 RESID 30 (A): HA 5.469 5.469 5.293 0.176 RESID 30 (A): C 175.320 175.320 175.623 -0.303 RESID 30 (A): CA 50.510 50.510 50.158 0.352 RESID 30 (A): CB 22.710 22.710 20.853 1.857 RESID 30 (A): H 8.904 8.904 9.279 -0.375 RESID 31 (S): N 119.770 119.770 121.756 -1.986 RESID 31 (S): HA 5.623 5.623 5.722 -0.099 RESID 31 (S): C 173.740 173.740 173.575 0.165 RESID 31 (S): CA 56.240 56.240 57.476 -1.236 RESID 31 (S): CB 64.840 64.840 64.172 0.668 RESID 31 (S): H 8.985 8.985 8.917 0.068 RESID 32 (I): N 121.310 121.310 122.399 -1.089 RESID 32 (I): HA 5.247 5.247 4.772 0.475 RESID 32 (I): C 174.970 174.970 174.050 0.920 RESID 32 (I): CA 59.510 59.510 59.705 -0.195 RESID 32 (I): CB 41.850 41.850 42.028 -0.178 RESID 32 (I): H 8.936 8.936 9.245 -0.309 RESID 33 (T): N 122.930 122.930 121.685 1.245 RESID 33 (T): HA 4.881 4.881 5.427 -0.546 RESID 33 (T): C 172.590 172.590 172.939 -0.349 RESID 33 (T): CA 61.930 61.930 61.573 0.357 RESID 33 (T): CB 71.130 71.130 70.955 0.175 RESID 33 (T): H 9.679 9.679 9.047 0.632 RESID 34 (I): N 128.720 128.720 128.499 0.221 RESID 34 (I): HA 4.615 4.615 5.023 -0.408 RESID 34 (I): C 175.170 175.170 173.984 1.186 RESID 34 (I): CA 60.680 60.680 58.865 1.815 RESID 34 (I): CB 40.430 40.430 40.645 -0.214 RESID 34 (I): H 8.644 8.644 9.065 -0.421 RESID 35 (S): N 125.340 125.340 125.884 -0.544 RESID 35 (S): HA 4.897 4.897 4.921 -0.024 RESID 35 (S): C 173.700 173.700 173.292 0.408 RESID 35 (S): CA 56.370 56.370 56.251 0.119 RESID 35 (S): CB 64.510 64.510 62.461 2.049 RESID 35 (S): H 9.413 9.413 9.142 0.271 RESID 36 (P): C 175.420 175.420 176.992 -1.572 RESID 36 (P): CA 64.680 64.680 64.623 0.057 RESID 36 (P): CB 31.770 31.770 31.885 -0.115 RESID 37 (D): N 114.040 114.040 117.123 -3.083 RESID 37 (D): HA 4.642 4.642 4.548 0.094 RESID 37 (D): C 173.770 173.770 176.077 -2.307 RESID 37 (D): CA 53.490 53.490 53.834 -0.344 RESID 37 (D): CB 40.490 40.490 40.729 -0.239 RESID 37 (D): H 7.679 7.679 8.063 -0.384 RESID 38 (D): N 116.030 116.030 115.885 0.145 RESID 38 (D): HA 3.969 3.969 4.210 -0.240 RESID 38 (D): C 172.640 172.640 174.200 -1.560 RESID 38 (D): CA 55.550 55.550 55.245 0.305 RESID 38 (D): CB 36.360 36.360 39.510 -3.150 RESID 38 (D): H 8.368 8.368 8.074 0.294 RESID 39 (L): N 113.820 113.820 119.686 -5.866 RESID 39 (L): HA 5.232 5.232 5.475 -0.243 RESID 39 (L): C 177.910 177.910 174.708 3.202 RESID 39 (L): CA 52.750 52.750 53.776 -1.026 RESID 39 (L): CB 45.250 45.250 44.399 0.851 RESID 39 (L): H 7.086 7.086 7.313 -0.227 RESID 40 (V): N 122.460 122.460 127.135 -4.675 RESID 40 (V): HA 5.035 5.035 4.872 0.163 RESID 40 (V): C 175.160 175.160 174.933 0.227 RESID 40 (V): CA 62.090 62.090 60.983 1.107 RESID 40 (V): CB 34.410 34.410 33.992 0.418 RESID 40 (V): H 10.020 10.020 9.185 0.835 RESID 41 (S): N 121.400 121.400 118.497 2.903 RESID 41 (S): HA 5.077 5.077 4.853 0.224 RESID 41 (S): C 171.710 171.710 172.836 -1.126 RESID 41 (S): CA 56.500 56.500 56.495 0.005 RESID 41 (S): CB 66.850 66.850 66.065 0.785 RESID 41 (S): H 8.858 8.858 9.153 -0.295 RESID 42 (G): N 108.790 108.790 106.145 2.645 RESID 42 (G): C 170.990 170.990 170.979 0.011 RESID 42 (G): CA 47.100 47.100 45.504 1.596 RESID 42 (G): H 7.738 7.738 8.120 -0.382 RESID 43 (E): N 117.740 117.740 118.067 -0.327 RESID 43 (E): HA 5.418 5.418 5.179 0.239 RESID 43 (E): C 175.080 175.080 174.665 0.415 RESID 43 (E): CA 54.470 54.470 54.833 -0.363 RESID 43 (E): CB 34.550 34.550 33.621 0.929 RESID 43 (E): H 8.506 8.506 8.784 -0.278 RESID 44 (I): N 122.500 122.500 123.464 -0.964 RESID 44 (I): HA 5.020 5.020 4.611 0.409 RESID 44 (I): C 174.100 174.100 174.285 -0.185 RESID 44 (I): CA 59.930 59.930 60.356 -0.426 RESID 44 (I): CB 43.270 43.270 40.501 2.769 RESID 44 (I): H 9.355 9.355 9.152 0.203 RESID 45 (I): N 126.970 126.970 128.944 -1.974 RESID 45 (I): HA 4.211 4.211 4.346 -0.135 RESID 45 (I): C 173.920 173.920 173.783 0.137 RESID 45 (I): CA 60.690 60.690 59.621 1.069 RESID 45 (I): CB 41.580 41.580 39.807 1.773 RESID 45 (I): H 9.053 9.053 8.911 0.142 RESID 46 (A): N 128.540 128.540 130.749 -2.209 RESID 46 (A): HA 4.950 4.950 4.976 -0.026 RESID 46 (A): C 173.270 173.270 175.032 -1.762 RESID 46 (A): CA 50.840 50.840 50.024 0.816 RESID 46 (A): CB 21.020 21.020 20.768 0.252 RESID 46 (A): H 8.611 8.611 9.042 -0.431 RESID 47 (A): N 124.920 124.920 126.381 -1.461 RESID 47 (A): HA 5.210 5.210 4.803 0.407 RESID 47 (A): C 173.720 173.720 175.088 -1.368 RESID 47 (A): CA 51.160 51.160 50.595 0.565 RESID 47 (A): CB 24.340 24.340 22.201 2.139 RESID 47 (A): H 9.068 9.068 8.988 0.080 RESID 48 (A): N 120.770 120.770 126.568 -5.798 RESID 48 (A): HA 5.609 5.609 5.322 0.287 RESID 48 (A): C 173.850 173.850 176.144 -2.294 RESID 48 (A): CA 51.160 51.160 49.444 1.716 RESID 48 (A): CB 23.920 23.920 22.218 1.702 RESID 48 (A): H 9.460 9.460 9.040 0.420 RESID 53 (S): C 174.960 174.960 175.528 -0.568 RESID 53 (S): CA 61.450 61.450 60.492 0.958 RESID 53 (S): CB 63.490 63.490 63.206 0.284 RESID 54 (K): N 120.010 120.010 118.952 1.058 RESID 54 (K): HA 4.434 4.434 4.375 0.059 RESID 54 (K): C 176.020 176.020 176.217 -0.197 RESID 54 (K): CA 55.670 55.670 56.225 -0.555 RESID 54 (K): CB 32.790 32.790 32.837 -0.048 RESID 54 (K): H 8.065 8.065 8.070 -0.005 RESID 55 (D): N 121.500 121.500 120.692 0.808 RESID 55 (D): HA 4.570 4.570 4.707 -0.137 RESID 55 (D): C 176.210 176.210 175.739 0.471 RESID 55 (D): CA 54.590 54.590 54.556 0.034 RESID 55 (D): CB 42.120 42.120 40.815 1.305 RESID 55 (D): H 7.342 7.342 7.522 -0.180 RESID 56 (T): N 115.620 115.620 120.869 -5.249 RESID 56 (T): HA 4.351 4.351 4.479 -0.128 RESID 56 (T): C 175.850 175.850 173.421 2.429 RESID 56 (T): CA 61.770 61.770 61.014 0.756 RESID 56 (T): CB 69.370 69.370 70.243 -0.873 RESID 56 (T): H 8.279 8.279 7.738 0.541 RESID 57 (G): N 109.740 109.740 109.491 0.249 RESID 57 (G): C 171.580 171.580 172.572 -0.992 RESID 57 (G): CA 45.570 45.570 44.267 1.303 RESID 57 (G): H 8.392 8.392 7.604 0.788 RESID 58 (P): HA 4.242 4.242 4.588 -0.346 RESID 58 (P): C 175.250 175.250 176.094 -0.844 RESID 58 (P): CA 63.580 63.580 62.318 1.262 RESID 58 (P): CB 32.650 32.650 32.501 0.149 RESID 59 (A): N 125.720 125.720 123.947 1.773 RESID 59 (A): HA 4.551 4.551 4.847 -0.296 RESID 59 (A): C 177.290 177.290 176.594 0.696 RESID 59 (A): CA 50.910 50.910 51.241 -0.331 RESID 59 (A): CB 21.770 21.770 20.683 1.087 RESID 59 (A): H 8.519 8.519 8.292 0.227 RESID 60 (L): N 121.740 121.740 122.642 -0.902 RESID 60 (L): HA 4.784 4.784 4.482 0.302 RESID 60 (L): C 175.420 175.420 177.191 -1.771 RESID 60 (L): CA 53.280 53.280 53.939 -0.659 RESID 60 (L): CB 42.590 42.590 42.916 -0.326 RESID 60 (L): H 8.363 8.363 8.400 -0.037 RESID 61 (D): N 117.480 117.480 124.086 -6.606 RESID 61 (D): HA 4.559 4.559 4.656 -0.097 RESID 61 (D): C 177.190 177.190 176.023 1.167 RESID 61 (D): CA 53.890 53.890 54.850 -0.960 RESID 61 (D): CB 41.170 41.170 40.090 1.081 RESID 61 (D): H 7.758 7.758 8.931 -1.173 RESID 62 (G): N 109.820 109.820 108.814 1.006 RESID 62 (G): C 173.360 173.360 172.994 0.366 RESID 62 (G): CA 45.130 45.130 44.640 0.490 RESID 62 (G): H 8.656 8.656 7.668 0.988 RESID 63 (D): N 121.160 121.160 121.629 -0.469 RESID 63 (D): HA 4.502 4.502 4.650 -0.148 RESID 63 (D): C 176.020 176.020 175.767 0.253 RESID 63 (D): CA 55.100 55.100 53.555 1.545 RESID 63 (D): CB 41.720 41.720 40.826 0.894 RESID 63 (D): H 8.099 8.099 7.936 0.163 RESID 64 (V): N 114.530 114.530 121.583 -7.053 RESID 64 (V): HA 4.441 4.441 4.654 -0.213 RESID 64 (V): C 175.410 175.410 174.680 0.730 RESID 64 (V): CA 57.510 57.510 57.782 -0.272 RESID 64 (V): CB 33.800 33.800 33.112 0.688 RESID 64 (V): H 7.721 7.721 8.018 -0.297 RESID 65 (P): HA 4.475 4.475 4.325 0.150 RESID 66 (F): N 113.770 113.770 112.007 1.763 RESID 66 (F): HA 5.285 5.285 4.948 0.337 RESID 66 (F): H 5.717 5.717 7.353 -1.636 RESID 67 (S): N 116.550 116.550 117.942 -1.392 RESID 67 (S): HA 4.037 4.037 3.911 0.126 RESID 67 (S): C 175.300 175.300 176.294 -0.994 RESID 67 (S): CA 63.030 63.030 62.587 0.443 RESID 67 (S): H 7.521 7.521 7.688 -0.167 RESID 68 (Q): N 120.360 120.360 117.797 2.563 RESID 68 (Q): HA 4.421 4.421 4.225 0.196 RESID 68 (Q): C 177.110 177.110 176.391 0.719 RESID 68 (Q): CA 58.130 58.130 57.768 0.362 RESID 68 (Q): CB 27.340 27.340 27.892 -0.552 RESID 68 (Q): H 9.197 9.197 8.663 0.534 RESID 69 (K): N 118.620 118.620 117.411 1.209 RESID 69 (K): HA 4.598 4.598 4.601 -0.003 RESID 69 (K): C 175.180 175.180 174.716 0.464 RESID 69 (K): CA 57.480 57.480 56.318 1.162 RESID 69 (K): CB 34.170 34.170 34.867 -0.697 RESID 69 (K): H 8.465 8.465 8.278 0.187 RESID 70 (V): N 117.230 117.230 120.392 -3.162 RESID 70 (V): HA 4.979 4.979 4.770 0.209 RESID 70 (V): C 173.500 173.500 173.915 -0.415 RESID 70 (V): CA 60.820 60.820 60.099 0.721 RESID 70 (V): CB 35.320 35.320 34.724 0.596 RESID 70 (V): H 7.585 7.585 7.575 0.010 RESID 71 (A): N 129.280 129.280 132.912 -3.632 RESID 71 (A): HA 4.936 4.936 4.790 0.146 RESID 71 (A): C 177.020 177.020 176.231 0.789 RESID 71 (A): CA 51.320 51.320 50.709 0.611 RESID 71 (A): CB 21.190 21.190 19.439 1.751 RESID 71 (A): H 9.009 9.009 9.243 -0.234 RESID 72 (V): N 127.330 127.330 126.534 0.796 RESID 72 (V): HA 5.163 5.163 5.073 0.090 RESID 72 (V): C 175.860 175.860 175.901 -0.041 RESID 72 (V): CA 61.880 61.880 61.913 -0.033 RESID 72 (V): CB 33.630 33.630 33.078 0.552 RESID 72 (V): H 9.082 9.082 8.460 0.622 RESID 73 (S): N 122.040 122.040 121.677 0.363 RESID 73 (S): HA 4.951 4.951 4.796 0.155 RESID 73 (S): C 173.460 173.460 172.558 0.902 RESID 73 (S): CA 57.220 57.220 56.931 0.289 RESID 73 (S): CB 66.700 66.700 66.328 0.372 RESID 73 (S): H 9.520 9.520 9.151 0.369 RESID 74 (N): N 119.030 119.030 119.226 -0.196 RESID 74 (N): HA 5.005 5.005 4.920 0.085 RESID 74 (N): C 174.040 174.040 174.377 -0.337 RESID 74 (N): CA 54.590 54.590 53.096 1.494 RESID 74 (N): CB 39.580 39.580 39.320 0.260 RESID 74 (N): H 8.713 8.713 8.516 0.197 RESID 75 (Y): N 124.580 124.580 121.297 3.283 RESID 75 (Y): HA 4.582 4.582 4.617 -0.035 RESID 75 (Y): C 173.570 173.570 173.583 -0.013 RESID 75 (Y): CA 57.480 57.480 57.465 0.015 RESID 75 (Y): CB 42.490 42.490 41.375 1.115 RESID 75 (Y): H 8.409 8.409 9.115 -0.706 RESID 76 (D): N 128.860 128.860 130.035 -1.175 RESID 76 (D): HA 5.093 5.093 5.435 -0.342 RESID 76 (D): C 174.750 174.750 174.374 0.376 RESID 76 (D): CA 53.420 53.420 53.499 -0.079 RESID 76 (D): CB 41.880 41.880 42.428 -0.548 RESID 76 (D): H 8.057 8.057 8.299 -0.242 RESID 77 (S): N 117.800 117.800 121.312 -3.512 RESID 77 (S): HA 4.373 4.373 4.490 -0.117 RESID 77 (S): C 174.680 174.680 173.362 1.318 RESID 77 (S): CA 58.980 58.980 58.243 0.737 RESID 77 (S): CB 65.220 65.220 64.194 1.026 RESID 77 (S): H 7.594 7.594 8.585 -0.991 RESID 78 (D): N 123.410 123.410 127.342 -3.932 RESID 78 (D): HA 4.347 4.347 4.450 -0.103 RESID 78 (D): C 174.720 174.720 176.370 -1.650 RESID 78 (D): CA 55.970 55.970 55.389 0.581 RESID 78 (D): CB 40.190 40.190 40.507 -0.317 RESID 78 (D): H 9.089 9.089 9.036 0.053 RESID 79 (G): N 105.240 105.240 103.836 1.404 RESID 79 (G): C 173.930 173.930 174.327 -0.397 RESID 79 (G): CA 45.420 45.420 45.107 0.313 RESID 79 (G): H 8.631 8.631 8.669 -0.038 RESID 80 (Y): N 118.850 118.850 121.195 -2.345 RESID 80 (Y): HA 4.408 4.408 4.930 -0.522 RESID 80 (Y): C 175.200 175.200 175.179 0.021 RESID 80 (Y): CA 58.260 58.260 58.295 -0.035 RESID 80 (Y): CB 40.730 40.730 40.096 0.634 RESID 80 (Y): H 8.228 8.228 7.956 0.272 RESID 81 (V): N 114.830 114.830 115.522 -0.692 RESID 81 (V): HA 5.346 5.346 5.601 -0.255 RESID 81 (V): C 175.580 175.580 175.262 0.318 RESID 81 (V): CA 59.310 59.310 59.221 0.089 RESID 81 (V): CB 35.590 35.590 34.865 0.725 RESID 81 (V): H 9.058 9.058 9.060 -0.002 RESID 82 (G): N 110.680 110.680 113.112 -2.432 RESID 82 (G): C 174.230 174.230 172.545 1.685 RESID 82 (G): CA 46.930 46.930 45.752 1.179 RESID 82 (G): H 8.439 8.439 9.243 -0.804 RESID 83 (S): N 122.560 122.560 115.747 6.813 RESID 83 (S): HA 5.473 5.473 5.317 0.156 RESID 83 (S): C 169.920 169.920 172.606 -2.686 RESID 83 (S): CA 58.130 58.130 57.455 0.675 RESID 83 (S): CB 67.720 67.720 67.176 0.544 RESID 83 (S): H 9.289 9.289 8.631 0.658 RESID 84 (Q): N 121.660 121.660 119.107 2.553 RESID 84 (Q): HA 5.439 5.439 5.555 -0.116 RESID 84 (Q): C 173.290 173.290 173.847 -0.557 RESID 84 (Q): CA 53.350 53.350 53.649 -0.299 RESID 84 (Q): CB 32.750 32.750 33.230 -0.480 RESID 84 (Q): H 9.227 9.227 9.430 -0.203 RESID 85 (A): N 125.650 125.650 125.498 0.152 RESID 85 (A): HA 5.647 5.647 5.104 0.543 RESID 85 (A): C 175.950 175.950 175.271 0.679 RESID 85 (A): CA 50.070 50.070 50.674 -0.604 RESID 85 (A): CB 23.150 23.150 21.542 1.608 RESID 85 (A): H 9.565 9.565 9.185 0.380 RESID 86 (V): N 120.460 120.460 126.293 -5.833 RESID 86 (V): HA 4.892 4.892 4.717 0.175 RESID 86 (V): C 175.330 175.330 174.710 0.620 RESID 86 (V): CA 61.020 61.020 61.178 -0.158 RESID 86 (V): CB 34.580 34.580 32.887 1.693 RESID 86 (V): H 8.831 8.831 9.020 -0.189 RESID 87 (F): N 122.820 122.820 125.713 -2.893 RESID 87 (F): HA 6.118 6.118 5.791 0.327 RESID 87 (F): C 174.680 174.680 174.144 0.536 RESID 87 (F): CA 54.270 54.270 54.666 -0.396 RESID 87 (F): CB 42.700 42.700 42.683 0.017 RESID 87 (F): H 8.367 8.367 8.854 -0.487 RESID 88 (S): N 114.380 114.380 117.423 -3.043 RESID 88 (S): HA 4.943 4.943 4.783 0.160 RESID 88 (S): C 172.100 172.100 173.234 -1.134 RESID 88 (S): CA 57.410 57.410 57.288 0.122 RESID 88 (S): CB 66.090 66.090 66.362 -0.272 RESID 88 (S): H 8.317 8.317 8.790 -0.473 RESID 89 (D): N 120.080 120.080 120.318 -0.238 RESID 89 (D): HA 4.026 4.026 4.355 -0.329 RESID 89 (D): C 175.650 175.650 175.532 0.118 RESID 89 (D): CA 56.040 56.040 55.539 0.501 RESID 89 (D): CB 38.980 38.980 40.640 -1.660 RESID 89 (D): H 8.373 8.373 8.617 -0.244 RESID 90 (L): N 120.920 120.920 116.672 4.248 RESID 90 (L): HA 4.327 4.327 4.985 -0.658 RESID 90 (L): C 177.990 177.990 176.896 1.094 RESID 90 (L): CA 55.910 55.910 54.143 1.767 RESID 90 (L): CB 42.610 42.610 44.190 -1.580 RESID 90 (L): H 9.440 9.440 8.288 1.152 RESID 91 (T): N 110.970 110.970 113.655 -2.685 RESID 91 (T): HA 4.652 4.652 5.001 -0.349 RESID 91 (T): C 176.640 176.640 175.904 0.736 RESID 91 (T): CA 60.620 60.620 59.291 1.329 RESID 91 (T): CB 70.760 70.760 71.015 -0.255 RESID 91 (T): H 8.745 8.745 8.552 0.193 RESID 92 (F): N 119.220 119.220 124.473 -5.253 RESID 92 (F): HA 4.320 4.320 4.101 0.219 RESID 92 (F): C 178.830 178.830 176.698 2.132 RESID 92 (F): CA 58.200 58.200 61.865 -3.665 RESID 92 (F): CB 36.020 36.020 39.155 -3.135 RESID 92 (F): H 9.378 9.378 8.612 0.766 RESID 93 (A): N 118.700 118.700 120.099 -1.399 RESID 93 (A): HA 4.234 4.234 3.908 0.326 RESID 93 (A): C 179.900 179.900 178.948 0.952 RESID 93 (A): CA 54.270 54.270 54.559 -0.289 RESID 93 (A): CB 19.170 19.170 18.214 0.956 RESID 93 (A): H 8.036 8.036 8.472 -0.436 RESID 94 (E): N 118.280 118.280 117.110 1.170 RESID 94 (E): HA 3.966 3.966 3.964 0.002 RESID 94 (E): C 177.370 177.370 177.930 -0.560 RESID 94 (E): CA 58.000 58.000 56.928 1.072 RESID 94 (E): CB 30.250 30.250 29.280 0.970 RESID 94 (E): H 7.455 7.455 7.660 -0.205 RESID 95 (L): N 117.740 117.740 121.753 -4.013 RESID 95 (L): HA 3.840 3.840 3.957 -0.117 RESID 95 (L): C 177.290 177.290 175.516 1.774 RESID 95 (L): CA 59.900 59.900 59.674 0.226 RESID 95 (L): H 7.121 7.121 7.240 -0.119 RESID 96 (P): C 179.870 179.870 178.504 1.366 RESID 96 (P): CA 65.800 65.800 65.249 0.551 RESID 96 (P): CB 31.600 31.600 30.951 0.649 RESID 97 (Q): N 114.090 114.090 117.508 -3.418 RESID 97 (Q): HA 4.187 4.187 4.092 0.095 RESID 97 (Q): C 177.900 177.900 178.539 -0.639 RESID 97 (Q): CA 57.670 57.670 58.761 -1.091 RESID 97 (Q): CB 29.000 29.000 28.741 0.259 RESID 97 (Q): H 7.787 7.787 7.678 0.109 RESID 98 (L): N 119.820 119.820 115.491 4.329 RESID 98 (L): HA 3.915 3.915 4.802 -0.887 RESID 98 (L): C 178.030 178.030 177.851 0.179 RESID 98 (L): CA 57.670 57.670 56.950 0.720 RESID 98 (L): CB 42.440 42.440 41.264 1.176 RESID 98 (L): H 8.086 8.086 8.176 -0.090 RESID 99 (A): N 118.210 118.210 121.999 -3.789 RESID 99 (A): HA 3.807 3.807 4.048 -0.241 RESID 99 (A): C 177.090 177.090 179.424 -2.334 RESID 99 (A): CA 54.730 54.730 54.655 0.075 RESID 99 (A): CB 18.400 18.400 17.987 0.413 RESID 99 (A): H 7.349 7.349 7.360 -0.011 RESID 100 (N): N 112.410 112.410 118.220 -5.810 RESID 100 (N): HA 4.374 4.374 4.426 -0.052 RESID 100 (N): C 176.240 176.240 177.382 -1.142 RESID 100 (N): CA 54.270 54.270 56.116 -1.846 RESID 100 (N): CB 38.620 38.620 37.902 0.718 RESID 100 (N): H 7.443 7.443 7.687 -0.244 RESID 101 (M): N 115.650 115.650 117.924 -2.274 RESID 101 (M): HA 3.738 3.738 4.113 -0.375 RESID 101 (M): C 176.070 176.070 179.151 -3.081 RESID 101 (M): CA 59.510 59.510 58.479 1.031 RESID 101 (M): CB 35.170 35.170 32.414 2.756 RESID 101 (M): H 7.733 7.733 7.936 -0.203 RESID 102 (N): N 114.600 114.600 117.749 -3.149 RESID 102 (N): HA 4.832 4.832 4.423 0.409 RESID 102 (N): C 174.870 174.870 177.670 -2.800 RESID 102 (N): CA 53.610 53.610 56.345 -2.735 RESID 102 (N): CB 42.930 42.930 38.467 4.463 RESID 102 (N): H 7.189 7.189 8.011 -0.822 RESID 103 (S): C 175.690 175.690 176.002 -0.312 RESID 103 (S): CA 61.540 61.540 61.964 -0.424 RESID 103 (S): CB 63.350 63.350 62.978 0.372 RESID 104 (D): N 121.490 121.490 121.605 -0.115 RESID 104 (D): HA 4.750 4.750 4.529 0.221 RESID 104 (D): C 176.290 176.290 176.869 -0.579 RESID 104 (D): CA 56.560 56.560 56.091 0.469 RESID 104 (D): CB 41.330 41.330 40.941 0.389 RESID 104 (D): H 8.761 8.761 7.864 0.897 RESID 105 (A): N 121.330 121.330 119.567 1.763 RESID 105 (A): HA 4.352 4.352 4.472 -0.120 RESID 105 (A): C 175.950 175.950 177.202 -1.252 RESID 105 (A): CA 51.970 51.970 52.623 -0.653 RESID 105 (A): CB 18.890 18.890 19.757 -0.867 RESID 105 (A): H 7.847 7.847 7.734 0.113 RESID 106 (A): N 120.580 120.580 121.532 -0.952 RESID 106 (A): HA 4.117 4.117 4.504 -0.387 RESID 106 (A): C 178.440 178.440 178.102 0.338 RESID 106 (A): CA 54.460 54.460 52.272 2.188 RESID 106 (A): CB 19.200 19.200 20.352 -1.153 RESID 106 (A): H 7.183 7.183 7.631 -0.448 RESID 107 (G): N 106.130 106.130 107.835 -1.705 RESID 107 (G): C 174.310 174.310 173.054 1.256 RESID 107 (G): CA 45.750 45.750 45.159 0.591 RESID 107 (G): H 8.554 8.554 8.563 -0.009 RESID 108 (V): N 121.330 121.330 114.518 6.812 RESID 108 (V): HA 4.525 4.525 4.812 -0.287 RESID 108 (V): C 174.360 174.360 173.774 0.586 RESID 108 (V): CA 61.740 61.740 58.956 2.784 RESID 108 (V): CB 32.950 32.950 34.347 -1.397 RESID 108 (V): H 7.806 7.806 7.155 0.651 RESID 109 (N): N 124.120 124.120 119.625 4.495 RESID 109 (N): HA 4.991 4.991 4.984 0.007 RESID 109 (N): C 172.880 172.880 173.910 -1.030 RESID 109 (N): CA 52.830 52.830 52.249 0.581 RESID 109 (N): CB 42.690 42.690 40.977 1.713 RESID 109 (N): H 8.617 8.617 8.730 -0.113 RESID 110 (L): N 124.250 124.250 127.047 -2.797 RESID 110 (L): HA 4.768 4.768 4.588 0.180 RESID 110 (L): C 173.470 173.470 176.351 -2.881 RESID 110 (L): CA 54.990 54.990 54.630 0.360 RESID 110 (L): CB 45.600 45.600 43.484 2.116 RESID 110 (L): H 7.885 7.885 8.607 -0.722 RESID 111 (S): N 116.380 116.380 121.721 -5.341 RESID 111 (S): HA 4.711 4.711 4.917 -0.205 RESID 111 (S): C 172.350 172.350 172.563 -0.213 RESID 111 (S): CA 56.890 56.890 57.384 -0.494 RESID 111 (S): CB 66.410 66.410 63.982 2.428 RESID 111 (S): H 8.681 8.681 9.000 -0.319 RESID 112 (L): N 125.080 125.080 122.060 3.020 RESID 112 (L): HA 5.078 5.078 5.479 -0.401 RESID 112 (L): C 174.950 174.950 175.837 -0.887 RESID 112 (L): CA 53.480 53.480 53.419 0.061 RESID 112 (L): CB 46.060 46.060 45.793 0.267 RESID 112 (L): H 8.482 8.482 8.541 -0.059 RESID 113 (R): N 119.310 119.310 120.865 -1.555 RESID 113 (R): HA 4.835 4.835 4.890 -0.055 RESID 113 (R): C 173.170 173.170 174.110 -0.940 RESID 113 (R): CA 54.530 54.530 54.158 0.372 RESID 113 (R): CB 34.090 34.090 34.497 -0.407 RESID 113 (R): H 8.471 8.471 9.297 -0.826 RESID 114 (R): N 122.950 122.950 121.588 1.362 RESID 114 (R): HA 5.274 5.274 4.652 0.622 RESID 114 (R): C 175.810 175.810 175.217 0.593 RESID 114 (R): CA 54.660 54.660 55.339 -0.679 RESID 114 (R): CB 32.870 32.870 32.132 0.738 RESID 114 (R): H 8.976 8.976 8.662 0.314 RESID 115 (N): N 126.960 126.960 124.730 2.230 RESID 115 (N): HA 4.912 4.912 4.891 0.021 RESID 115 (N): C 175.230 175.230 174.968 0.262 RESID 115 (N): CA 51.910 51.910 51.657 0.253 RESID 115 (N): CB 39.970 39.970 39.701 0.269 RESID 115 (N): H 9.446 9.446 8.992 0.454 RESID 116 (G): N 116.850 116.850 115.655 1.195 RESID 116 (G): H 9.171 9.171 8.667 0.504 RESID 117 (N): N 125.360 125.360 122.390 2.970 RESID 117 (N): HA 4.425 4.425 4.851 -0.426 RESID 117 (N): C 172.050 172.050 174.093 -2.043 RESID 117 (N): CA 53.090 53.090 52.331 0.758 RESID 117 (N): CB 38.690 38.690 39.841 -1.151 RESID 117 (N): H 8.802 8.802 8.314 0.488 RESID 118 (I): N 118.420 118.420 115.185 3.235 RESID 118 (I): HA 4.613 4.613 4.775 -0.162 RESID 118 (I): C 174.560 174.560 173.407 1.153 RESID 118 (I): CA 60.160 60.160 59.717 0.443 RESID 118 (I): CB 40.180 40.180 41.589 -1.409 RESID 118 (I): H 7.661 7.661 7.956 -0.295 RESID 119 (V): N 127.270 127.270 122.886 4.384 RESID 119 (V): HA 4.778 4.778 4.653 0.125 RESID 119 (V): C 174.400 174.400 175.117 -0.717 RESID 119 (V): CA 62.130 62.130 60.878 1.252 RESID 119 (V): CB 34.290 34.290 34.170 0.120 RESID 119 (V): H 8.921 8.921 9.027 -0.106 RESID 120 (I): N 125.190 125.190 121.853 3.337 RESID 120 (I): HA 4.642 4.642 5.103 -0.461 RESID 120 (I): C 174.760 174.760 173.666 1.094 RESID 120 (I): CA 61.080 61.080 59.241 1.839 RESID 120 (I): CB 42.340 42.340 40.373 1.968 RESID 120 (I): H 8.966 8.966 9.192 -0.226 RESID 121 (L): N 130.790 130.790 128.014 2.776 RESID 121 (L): HA 5.255 5.255 5.126 0.129 RESID 121 (L): C 175.620 175.620 174.495 1.125 RESID 121 (L): CA 53.870 53.870 53.700 0.170 RESID 121 (L): CB 45.380 45.380 45.569 -0.189 RESID 121 (L): H 9.469 9.469 9.319 0.150 RESID 122 (E): N 127.240 127.240 125.740 1.500 RESID 122 (E): HA 5.065 5.065 5.126 -0.061 RESID 122 (E): C 175.150 175.150 175.275 -0.125 RESID 122 (E): CA 55.380 55.380 54.837 0.542 RESID 122 (E): CB 33.820 33.820 33.448 0.372 RESID 122 (E): H 8.737 8.737 9.315 -0.578 RESID 123 (G): N 110.660 110.660 111.519 -0.859 RESID 123 (G): C 172.210 172.210 172.386 -0.176 RESID 123 (G): CA 45.360 45.360 44.039 1.321 RESID 123 (G): H 8.926 8.926 9.229 -0.303 RESID 124 (R): N 122.760 122.760 123.688 -0.928 RESID 124 (R): HA 4.971 4.971 4.712 0.259 RESID 124 (R): C 173.450 173.450 174.130 -0.680 RESID 124 (R): CA 55.640 55.640 54.473 1.167 RESID 124 (R): CB 34.020 34.020 33.834 0.187 RESID 124 (R): H 8.960 8.960 9.107 -0.147 RESID 125 (A): N 125.310 125.310 126.916 -1.606 RESID 125 (A): HA 4.802 4.802 4.787 0.015 RESID 125 (A): C 174.180 174.180 175.030 -0.850 RESID 125 (A): CA 51.060 51.060 50.859 0.201 RESID 125 (A): CB 22.120 22.120 21.872 0.248 RESID 125 (A): H 8.798 8.798 8.711 0.087 RESID 126 (D): N 122.090 122.090 126.788 -4.698 RESID 126 (D): HA 4.685 4.685 4.883 -0.198 RESID 126 (D): C 175.550 175.550 175.900 -0.350 RESID 126 (D): CA 53.550 53.550 54.032 -0.482 RESID 126 (D): CB 40.850 40.850 41.687 -0.837 RESID 126 (D): H 8.538 8.538 8.767 -0.229 RESID 127 (L): N 126.040 126.040 124.141 1.899 RESID 127 (L): HA 4.715 4.715 4.744 -0.029 RESID 127 (L): C 179.010 179.010 177.593 1.417 RESID 127 (L): CA 54.920 54.920 54.355 0.565 RESID 127 (L): CB 40.180 40.180 41.185 -1.005 RESID 127 (L): H 7.633 7.633 8.026 -0.393 RESID 128 (T): N 117.300 117.300 111.792 5.508 RESID 128 (T): HA 3.431 3.431 4.263 -0.832 RESID 128 (T): C 176.060 176.060 176.577 -0.517 RESID 128 (T): CA 66.910 66.910 64.380 2.530 RESID 128 (T): CB 69.320 69.320 68.691 0.629 RESID 128 (T): H 8.946 8.946 7.840 1.106 RESID 129 (S): N 114.130 114.130 117.035 -2.905 RESID 129 (S): HA 4.438 4.438 4.260 0.178 RESID 129 (S): C 173.830 173.830 174.904 -1.074 RESID 129 (S): CA 58.980 58.980 60.275 -1.295 RESID 129 (S): CB 63.840 63.840 62.744 1.096 RESID 129 (S): H 8.562 8.562 8.130 0.432 RESID 130 (V): N 122.310 122.310 118.002 4.308 RESID 130 (V): HA 4.022 4.022 3.507 0.515 RESID 130 (V): C 175.000 175.000 177.519 -2.519 RESID 130 (V): CA 62.590 62.590 65.650 -3.060 RESID 130 (V): CB 31.930 31.930 29.934 1.996 RESID 130 (V): H 7.425 7.425 8.220 -0.795 RESID 133 (P): C 177.250 177.250 176.403 0.847 RESID 133 (P): CA 64.420 64.420 64.073 0.347 RESID 133 (P): CB 32.260 32.260 32.272 -0.012 RESID 134 (D): N 117.360 117.360 117.104 0.256 RESID 134 (D): HA 4.846 4.846 4.604 0.242 RESID 134 (D): C 175.760 175.760 175.393 0.367 RESID 134 (D): CA 53.940 53.940 54.498 -0.558 RESID 134 (D): CB 41.870 41.870 40.444 1.426 RESID 134 (D): H 8.348 8.348 8.420 -0.072 RESID 135 (A): N 123.540 123.540 122.736 0.804 RESID 135 (A): HA 4.283 4.283 4.599 -0.316 RESID 135 (A): C 176.200 176.200 176.180 0.020 RESID 135 (A): CA 54.270 54.270 51.663 2.607 RESID 135 (A): CB 19.890 19.890 20.471 -0.581 RESID 135 (A): H 7.338 7.338 7.238 0.100 RESID 136 (D): N 124.730 124.730 124.118 0.612 RESID 136 (D): HA 4.669 4.669 5.129 -0.460 RESID 136 (D): C 173.480 173.480 174.649 -1.169 RESID 136 (D): CA 53.220 53.220 53.795 -0.575 RESID 136 (D): CB 42.540 42.540 44.622 -2.082 RESID 136 (D): H 8.066 8.066 9.032 -0.966 RESID 137 (V): N 125.150 125.150 125.909 -0.759 RESID 137 (V): HA 5.207 5.207 4.727 0.480 RESID 137 (V): C 174.550 174.550 174.589 -0.039 RESID 137 (V): CA 61.020 61.020 61.486 -0.466 RESID 137 (V): CB 33.350 33.350 32.553 0.797 RESID 137 (V): H 8.764 8.764 9.241 -0.477 RESID 138 (E): N 126.880 126.880 128.531 -1.651 RESID 138 (E): HA 5.424 5.424 5.279 0.145 RESID 138 (E): C 173.470 173.470 174.666 -1.196 RESID 138 (E): CA 55.250 55.250 54.746 0.504 RESID 138 (E): CB 36.250 36.250 32.211 4.039 RESID 138 (E): H 8.521 8.521 9.442 -0.921 RESID 139 (L): N 126.920 126.920 128.570 -1.650 RESID 139 (L): HA 5.597 5.597 5.204 0.393 RESID 139 (L): C 174.620 174.620 175.170 -0.550 RESID 139 (L): CA 53.480 53.480 53.476 0.004 RESID 139 (L): CB 46.330 46.330 44.224 2.106 RESID 139 (L): H 8.917 8.917 8.939 -0.022 RESID 140 (T): N 124.170 124.170 124.689 -0.519 RESID 140 (T): HA 5.452 5.452 5.134 0.318 RESID 140 (T): C 173.350 173.350 173.156 0.194 RESID 140 (T): CA 62.520 62.520 61.835 0.685 RESID 140 (T): CB 71.080 71.080 70.865 0.215 RESID 140 (T): H 9.026 9.026 9.483 -0.457 RESID 141 (V): N 126.100 126.100 126.960 -0.860 RESID 141 (V): HA 4.803 4.803 5.357 -0.554 RESID 141 (V): C 172.450 172.450 173.769 -1.319 RESID 141 (V): CA 61.150 61.150 60.386 0.764 RESID 141 (V): CB 35.100 35.100 34.991 0.109 RESID 141 (V): H 9.670 9.670 9.265 0.405 RESID 142 (A): N 129.650 129.650 129.918 -0.268 RESID 142 (A): HA 5.301 5.301 4.925 0.376 RESID 142 (A): C 175.870 175.870 175.339 0.531 RESID 142 (A): CA 50.470 50.470 49.797 0.673 RESID 142 (A): CB 21.710 21.710 22.009 -0.299 RESID 142 (A): H 8.770 8.770 9.178 -0.408 RESID 143 (F): N 120.760 120.760 118.094 2.666 RESID 143 (F): HA 4.665 4.665 5.593 -0.928 RESID 143 (F): C 174.760 174.760 173.890 0.870 RESID 143 (F): CA 56.490 56.490 54.306 2.184 RESID 143 (F): CB 41.260 41.260 41.478 -0.218 RESID 143 (F): H 9.313 9.313 8.756 0.557 RESID 144 (P): HA 4.607 4.607 4.420 0.187 RESID 144 (P): C 174.230 174.230 175.702 -1.472 RESID 144 (P): CA 63.440 63.440 62.591 0.849 RESID 144 (P): CB 30.500 30.500 30.015 0.485 RESID 145 (A): N 119.630 119.630 121.511 -1.881 RESID 145 (A): HA 4.407 4.407 4.649 -0.242 RESID 145 (A): C 174.040 174.040 175.869 -1.829 RESID 145 (A): CA 50.400 50.400 51.508 -1.108 RESID 145 (A): CB 23.810 23.810 20.812 2.998 RESID 145 (A): H 7.234 7.234 8.228 -0.994 RESID 146 (A): N 117.290 117.290 119.735 -2.445 RESID 146 (A): HA 3.677 3.677 4.738 -1.061 RESID 146 (A): C 177.360 177.360 174.945 2.415 RESID 146 (A): CA 53.220 53.220 52.139 1.081 RESID 146 (A): CB 18.670 18.670 20.463 -1.793 RESID 146 (A): H 8.190 8.190 7.949 0.241 RESID 147 (V): N 120.660 120.660 123.785 -3.125 RESID 147 (V): HA 3.971 3.971 4.039 -0.068 RESID 147 (V): C 177.840 177.840 176.049 1.791 RESID 147 (V): CA 62.520 62.520 62.078 0.443 RESID 147 (V): CB 32.600 32.600 33.684 -1.084 RESID 147 (V): H 8.153 8.153 8.943 -0.790 RESID 148 (T): N 121.820 121.820 121.237 0.583 RESID 148 (T): HA 4.250 4.250 4.497 -0.247 RESID 148 (T): C 175.570 175.570 175.325 0.245 RESID 148 (T): CA 63.110 63.110 62.818 0.292 RESID 148 (T): CB 68.780 68.780 69.826 -1.046 RESID 148 (T): H 9.060 9.060 8.638 0.422 RESID 149 (S): N 114.900 114.900 117.214 -2.314 RESID 149 (S): HA 4.604 4.604 4.833 -0.229 RESID 149 (S): C 172.740 172.740 172.565 0.175 RESID 149 (S): CA 57.670 57.670 58.520 -0.850 RESID 149 (S): CB 65.060 65.060 66.495 -1.435 RESID 149 (S): H 7.277 7.277 7.951 -0.674 RESID 150 (T): N 117.480 117.480 117.882 -0.402 RESID 150 (T): HA 5.180 5.180 4.705 0.475 RESID 150 (T): C 171.280 171.280 173.742 -2.462 RESID 150 (T): CA 60.880 60.880 61.006 -0.126 RESID 150 (T): CB 68.780 68.780 71.133 -2.353 RESID 150 (T): H 8.391 8.391 8.359 0.032 RESID 151 (N): N 122.630 122.630 125.330 -2.700 RESID 151 (N): HA 5.208 5.208 5.107 0.101 RESID 151 (N): C 176.840 176.840 174.358 2.482 RESID 151 (N): CA 52.370 52.370 51.508 0.862 RESID 151 (N): CB 38.760 38.760 39.068 -0.308 RESID 151 (N): H 8.258 8.258 9.139 -0.881 RESID 152 (G): N 112.460 112.460 111.775 0.685 RESID 152 (G): C 171.530 171.530 172.215 -0.685 RESID 152 (G): CA 42.610 42.610 45.664 -3.054 RESID 152 (G): H 8.936 8.936 7.871 1.065 RESID 153 (D): N 118.450 118.450 122.865 -4.415 RESID 153 (D): HA 4.641 4.641 4.872 -0.231 RESID 153 (D): C 175.820 175.820 175.054 0.766 RESID 153 (D): CA 53.480 53.480 52.357 1.123 RESID 153 (D): CB 41.800 41.800 41.685 0.115 RESID 153 (D): H 8.152 8.152 7.847 0.305 RESID 154 (R): N 125.660 125.660 124.738 0.922 RESID 154 (R): HA 4.671 4.671 4.212 0.459 RESID 154 (R): C 176.270 176.270 175.813 0.457 RESID 154 (R): CA 55.970 55.970 56.241 -0.271 RESID 154 (R): CB 29.290 29.290 29.886 -0.596 RESID 154 (R): H 8.461 8.461 8.382 0.079 RESID 155 (I): N 126.290 126.290 124.307 1.983 RESID 155 (I): HA 4.029 4.029 3.986 0.043 RESID 155 (I): C 176.730 176.730 176.694 0.036 RESID 155 (I): CA 63.310 63.310 62.752 0.558 RESID 155 (I): CB 37.940 37.940 38.619 -0.679 RESID 155 (I): H 8.199 8.199 8.521 -0.322 RESID 156 (E): N 119.650 119.650 117.098 2.552 RESID 156 (E): HA 4.663 4.663 4.644 0.019 RESID 156 (E): C 174.910 174.910 174.907 0.003 RESID 156 (E): CA 54.460 54.460 53.328 1.132 RESID 156 (E): CB 31.790 31.790 31.544 0.246 RESID 156 (E): H 8.380 8.380 7.950 0.430 RESID 157 (P): HA 4.120 4.120 4.316 -0.196 RESID 157 (P): C 177.710 177.710 176.735 0.975 RESID 157 (P): CA 66.910 66.910 65.081 1.829 RESID 157 (P): CB 31.380 31.380 31.932 -0.552 RESID 158 (E): N 112.170 112.170 115.053 -2.883 RESID 158 (E): HA 4.541 4.541 4.564 -0.023 RESID 158 (E): C 174.890 174.890 174.372 0.518 RESID 158 (E): CA 57.080 57.080 55.638 1.442 RESID 158 (E): CB 30.370 30.370 29.694 0.676 RESID 158 (E): H 8.514 8.514 8.831 -0.317 RESID 159 (V): N 118.090 118.090 119.659 -1.569 RESID 159 (V): HA 5.244 5.244 4.511 0.733 RESID 159 (V): C 174.260 174.260 173.706 0.554 RESID 159 (V): CA 61.870 61.870 61.052 0.818 RESID 159 (V): CB 35.240 35.240 34.589 0.651 RESID 159 (V): H 7.489 7.489 7.357 0.132 RESID 160 (V): N 124.000 124.000 126.349 -2.349 RESID 160 (V): HA 4.897 4.897 4.476 0.421 RESID 160 (V): C 172.900 172.900 173.313 -0.413 RESID 160 (V): CA 59.050 59.050 60.408 -1.358 RESID 160 (V): CB 35.040 35.040 35.743 -0.703 RESID 160 (V): H 9.061 9.061 8.820 0.241 RESID 161 (Q): N 124.850 124.850 121.369 3.481 RESID 161 (Q): HA 5.669 5.669 5.310 0.359 RESID 161 (Q): C 174.090 174.090 173.546 0.544 RESID 161 (Q): CA 53.870 53.870 53.866 0.004 RESID 161 (Q): CB 36.590 36.590 33.527 3.063 RESID 161 (Q): H 8.729 8.729 8.512 0.217 RESID 162 (W): N 125.290 125.290 123.132 2.158 RESID 162 (W): HA 4.932 4.932 5.036 -0.104 RESID 162 (W): C 174.970 174.970 175.405 -0.435 RESID 162 (W): CA 58.980 58.980 55.913 3.067 RESID 162 (W): CB 33.210 33.210 32.969 0.241 RESID 162 (W): H 9.737 9.737 9.429 0.308 RESID 163 (K): N 124.450 124.450 122.599 1.851 RESID 163 (K): HA 4.949 4.949 4.735 0.214 RESID 163 (K): C 176.600 176.600 175.609 0.991 RESID 163 (K): CA 55.380 55.380 55.024 0.356 RESID 163 (K): CB 32.200 32.200 32.166 0.034 RESID 163 (K): H 8.607 8.607 8.633 -0.026 RESID 164 (L): N 126.720 126.720 128.725 -2.005 RESID 164 (L): HA 4.412 4.412 4.536 -0.124 RESID 164 (L): C 176.240 176.240 175.516 0.724 RESID 164 (L): CA 55.710 55.710 54.044 1.666 RESID 164 (L): CB 42.070 42.070 42.891 -0.821 RESID 164 (L): H 8.421 8.421 9.353 -0.932 RESID 165 (K): N 124.100 124.100 124.992 -0.892 RESID 165 (K): HA 4.567 4.567 4.934 -0.367 RESID 165 (K): C 174.700 174.700 174.544 0.156 RESID 165 (K): CA 54.140 54.140 52.441 1.698 RESID 165 (K): CB 33.070 33.070 34.767 -1.697 RESID 165 (K): H 8.478 8.478 8.564 -0.086 RESID 166 (P): HA 4.308 4.308 4.385 -0.077 RESID 166 (P): C 176.680 176.680 177.675 -0.995 RESID 166 (P): CA 63.570 63.570 63.203 0.367 RESID 166 (P): CB 32.940 32.940 32.330 0.610 RESID 167 (G): N 108.330 108.330 107.777 0.553 RESID 167 (G): C 173.420 173.420 173.897 -0.477 RESID 167 (G): CA 46.210 46.210 45.440 0.770 RESID 167 (G): H 7.569 7.569 8.707 -1.138 RESID 168 (V): N 109.980 109.980 117.441 -7.461 RESID 168 (V): HA 4.788 4.788 4.453 0.335 RESID 168 (V): C 176.480 176.480 174.422 2.058 RESID 168 (V): CA 59.050 59.050 60.438 -1.388 RESID 168 (V): CB 37.200 37.200 34.114 3.086 RESID 168 (V): H 6.866 6.866 7.471 -0.605 RESID 169 (V): N 125.260 125.260 122.549 2.711 RESID 169 (V): HA 4.753 4.753 4.847 -0.094 RESID 169 (V): C 176.760 176.760 175.227 1.533 RESID 169 (V): CA 62.650 62.650 61.124 1.526 RESID 169 (V): CB 32.150 32.150 33.247 -1.097 RESID 169 (V): H 8.860 8.860 8.258 0.602 RESID 170 (S): N 124.570 124.570 125.051 -0.481 RESID 170 (S): HA 4.986 4.986 4.946 0.040 RESID 170 (S): C 172.580 172.580 172.856 -0.276 RESID 170 (S): CA 59.120 59.120 57.180 1.940 RESID 170 (S): CB 66.220 66.220 66.896 -0.676 RESID 170 (S): H 8.861 8.861 8.748 0.113 RESID 171 (T): N 114.410 114.410 114.935 -0.525 RESID 171 (T): HA 4.854 4.854 4.930 -0.076 RESID 171 (T): C 174.240 174.240 174.395 -0.155 RESID 171 (T): CA 60.820 60.820 60.614 0.206 RESID 171 (T): CB 71.260 71.260 70.020 1.240 RESID 171 (T): H 8.426 8.426 8.401 0.025 RESID 172 (M): N 123.120 123.120 125.218 -2.098 RESID 172 (M): HA 4.641 4.641 4.993 -0.352 RESID 172 (M): C 174.230 174.230 174.131 0.099 RESID 172 (M): CA 55.380 55.380 54.211 1.169 RESID 172 (M): CB 35.690 35.690 34.678 1.012 RESID 172 (M): H 8.340 8.340 9.067 -0.727 RESID 173 (S): N 116.190 116.190 118.468 -2.278 RESID 173 (S): HA 5.369 5.369 5.528 -0.159 RESID 173 (S): C 174.750 174.750 172.886 1.864 RESID 173 (S): CA 56.890 56.890 57.380 -0.490 RESID 173 (S): CB 65.960 65.960 67.303 -1.343 RESID 173 (S): H 8.587 8.587 8.583 0.004 RESID 174 (A): N 127.330 127.330 126.317 1.013 RESID 174 (A): HA 5.387 5.387 5.064 0.323 RESID 174 (A): C 174.260 174.260 174.990 -0.730 RESID 174 (A): CA 52.700 52.700 51.496 1.204 RESID 174 (A): CB 23.370 23.370 22.777 0.593 RESID 174 (A): H 9.026 9.026 9.281 -0.255 RESID 175 (Q): N 117.210 117.210 122.560 -5.350 RESID 175 (Q): HA 5.610 5.610 5.687 -0.077 RESID 175 (Q): C 173.590 173.590 174.895 -1.305 RESID 175 (Q): CA 54.400 54.400 54.128 0.272 RESID 175 (Q): CB 33.200 33.200 31.778 1.422 RESID 175 (Q): H 8.379 8.379 9.156 -0.777 RESID 176 (A): N 122.060 122.060 124.629 -2.569 RESID 176 (A): HA 4.656 4.656 4.713 -0.057 RESID 176 (A): C 174.200 174.200 174.521 -0.321 RESID 176 (A): CA 51.710 51.710 50.909 0.801 RESID 176 (A): CB 24.360 24.360 22.678 1.682 RESID 176 (A): H 8.749 8.749 9.097 -0.348 RESID 177 (R): N 119.960 119.960 120.134 -0.174 RESID 177 (R): HA 5.534 5.534 4.285 1.249 RESID 177 (R): C 176.370 176.370 174.502 1.868 RESID 177 (R): CA 54.660 54.660 55.557 -0.897 RESID 177 (R): CB 32.610 32.610 30.886 1.724 RESID 177 (R): H 7.795 7.795 7.736 0.059 RESID 178 (Y): N 121.900 121.900 123.112 -1.212 RESID 178 (Y): HA 4.692 4.692 4.637 0.055 RESID 178 (Y): C 173.740 173.740 175.737 -1.997 RESID 178 (Y): CA 58.260 58.260 56.592 1.668 RESID 178 (Y): CB 37.850 37.850 41.805 -3.955 RESID 178 (Y): H 8.574 8.574 8.812 -0.238 RESID 179 (T): N 116.560 116.560 119.016 -2.456 RESID 179 (T): HA 3.723 3.723 4.434 -0.711 RESID 179 (T): C 173.170 173.170 174.375 -1.205 RESID 179 (T): CA 63.770 63.770 62.996 0.774 RESID 179 (T): CB 70.610 70.610 68.162 2.448 RESID 179 (T): H 8.254 8.254 8.616 -0.362 RESID 180 (D): N 125.790 125.790 127.590 -1.800 RESID 180 (D): HA 4.296 4.296 4.743 -0.447 RESID 180 (D): C 175.690 175.690 176.004 -0.314 RESID 180 (D): CA 51.910 51.910 50.983 0.927 RESID 180 (D): CB 41.980 41.980 42.401 -0.422 RESID 180 (D): H 8.175 8.175 8.227 -0.052 RESID 181 (P): HA 4.337 4.337 4.268 0.069 RESID 181 (P): C 177.880 177.880 176.805 1.075 RESID 181 (P): CA 64.490 64.490 64.350 0.140 RESID 181 (P): CB 32.220 32.220 32.171 0.049 RESID 182 (N): N 117.380 117.380 115.559 1.821 RESID 182 (N): HA 4.651 4.651 4.655 -0.004 RESID 182 (N): C 175.950 175.950 175.086 0.864 RESID 182 (N): CA 54.590 54.590 53.760 0.830 RESID 182 (N): CB 39.030 39.030 38.770 0.260 RESID 182 (N): H 8.539 8.539 8.413 0.126 RESID 183 (T): N 112.320 112.320 108.797 3.523 RESID 183 (T): HA 4.313 4.313 3.815 0.498 RESID 183 (T): C 174.800 174.800 174.500 0.300 RESID 183 (T): CA 62.520 62.520 62.898 -0.378 RESID 183 (T): CB 70.020 70.020 66.993 3.027 RESID 183 (T): H 7.733 7.733 8.169 -0.436 RESID 184 (R): N 123.680 123.680 121.239 2.441 RESID 184 (R): HA 4.378 4.378 4.263 0.115 RESID 184 (R): H 7.902 7.902 8.286 -0.384 N HA C CA CB H RESID 17 (E): -0.904 -0.120 0.632 0.735 0.343 0.717 RESID 18 (N): -7.806 -0.354 0.746 0.700 -0.206 -0.228 RESID 19 (L): -2.324 -0.480 0.565 0.873 1.591 -0.558 RESID 20 (Y): -6.660 -0.007 0.324 -0.165 -0.759 0.063 RESID 21 (F): -0.496 -0.070 -0.141 0.719 1.541 0.009 RESID 22 (Q): -2.646 -0.248 -0.168 1.268 -0.049 0.204 RESID 23 (G): 1.676 ----- -0.632 0.649 ----- -1.000 RESID 26 (L): ----- -0.175 0.925 1.560 1.571 ----- RESID 27 (R): -0.354 -0.224 -0.696 0.677 0.903 -0.451 RESID 28 (V): -0.818 0.083 1.007 -0.902 1.212 0.139 RESID 29 (R): -2.961 -0.119 0.056 0.263 0.885 -0.240 RESID 30 (A): -5.226 0.176 -0.303 0.352 1.857 -0.375 RESID 31 (S): -1.986 -0.099 0.165 -1.236 0.668 0.068 RESID 32 (I): -1.089 0.475 0.920 -0.195 -0.178 -0.309 RESID 33 (T): 1.245 -0.546 -0.349 0.357 0.175 0.632 RESID 34 (I): 0.221 -0.408 1.186 1.815 -0.214 -0.421 RESID 35 (S): -0.544 -0.024 0.408 0.119 2.049 0.271 RESID 36 (P): ----- ----- -1.572 0.057 -0.115 ----- RESID 37 (D): -3.083 0.094 -2.307 -0.344 -0.239 -0.384 RESID 38 (D): 0.145 -0.240 -1.560 0.305 -3.150 0.294 RESID 39 (L): -5.866 -0.243 3.202 -1.026 0.851 -0.227 RESID 40 (V): -4.675 0.163 0.227 1.107 0.418 0.835 RESID 41 (S): 2.903 0.224 -1.126 0.005 0.785 -0.295 RESID 42 (G): 2.645 ----- 0.011 1.596 ----- -0.382 RESID 43 (E): -0.327 0.239 0.415 -0.363 0.929 -0.278 RESID 44 (I): -0.964 0.409 -0.185 -0.426 2.769 0.203 RESID 45 (I): -1.974 -0.135 0.137 1.069 1.773 0.142 RESID 46 (A): -2.209 -0.026 -1.762 0.816 0.252 -0.431 RESID 47 (A): -1.461 0.407 -1.368 0.565 2.139 0.080 RESID 48 (A): -5.798 0.287 -2.294 1.716 1.702 0.420 RESID 53 (S): ----- ----- -0.568 0.958 0.284 ----- RESID 54 (K): 1.058 0.059 -0.197 -0.555 -0.048 -0.005 RESID 55 (D): 0.808 -0.137 0.471 0.034 1.305 -0.180 RESID 56 (T): -5.249 -0.128 2.429 0.756 -0.873 0.541 RESID 57 (G): 0.249 ----- -0.992 1.303 ----- 0.788 RESID 58 (P): ----- -0.346 -0.844 1.262 0.149 ----- RESID 59 (A): 1.773 -0.296 0.696 -0.331 1.087 0.227 RESID 60 (L): -0.902 0.302 -1.771 -0.659 -0.326 -0.037 RESID 61 (D): -6.606 -0.097 1.167 -0.960 1.081 -1.173 RESID 62 (G): 1.006 ----- 0.366 0.490 ----- 0.988 RESID 63 (D): -0.469 -0.148 0.253 1.545 0.894 0.163 RESID 64 (V): -7.053 -0.213 0.730 -0.272 0.688 -0.297 RESID 65 (P): ----- 0.150 ----- ----- ----- ----- RESID 66 (F): 1.763 0.337 ----- ----- ----- -1.636 RESID 67 (S): -1.392 0.126 -0.994 0.443 ----- -0.167 RESID 68 (Q): 2.563 0.196 0.719 0.362 -0.552 0.534 RESID 69 (K): 1.209 -0.003 0.464 1.162 -0.697 0.187 RESID 70 (V): -3.162 0.209 -0.415 0.721 0.596 0.010 RESID 71 (A): -3.632 0.146 0.789 0.611 1.751 -0.234 RESID 72 (V): 0.796 0.090 -0.041 -0.033 0.552 0.622 RESID 73 (S): 0.363 0.155 0.902 0.289 0.372 0.369 RESID 74 (N): -0.196 0.085 -0.337 1.494 0.260 0.197 RESID 75 (Y): 3.283 -0.035 -0.013 0.015 1.115 -0.706 RESID 76 (D): -1.175 -0.342 0.376 -0.079 -0.548 -0.242 RESID 77 (S): -3.512 -0.117 1.318 0.737 1.026 -0.991 RESID 78 (D): -3.932 -0.103 -1.650 0.581 -0.317 0.053 RESID 79 (G): 1.404 ----- -0.397 0.313 ----- -0.038 RESID 80 (Y): -2.345 -0.522 0.021 -0.035 0.634 0.272 RESID 81 (V): -0.692 -0.255 0.318 0.089 0.725 -0.002 RESID 82 (G): -2.432 ----- 1.685 1.179 ----- -0.804 RESID 83 (S): 6.813 0.156 -2.686 0.675 0.544 0.658 RESID 84 (Q): 2.553 -0.116 -0.557 -0.299 -0.480 -0.203 RESID 85 (A): 0.152 0.543 0.679 -0.604 1.608 0.380 RESID 86 (V): -5.833 0.175 0.620 -0.158 1.693 -0.189 RESID 87 (F): -2.893 0.327 0.536 -0.396 0.017 -0.487 RESID 88 (S): -3.043 0.160 -1.134 0.122 -0.272 -0.473 RESID 89 (D): -0.238 -0.329 0.118 0.501 -1.660 -0.244 RESID 90 (L): 4.248 -0.658 1.094 1.767 -1.580 1.152 RESID 91 (T): -2.685 -0.349 0.736 1.329 -0.255 0.193 RESID 92 (F): -5.253 0.219 2.132 -3.665 -3.135 0.766 RESID 93 (A): -1.399 0.326 0.952 -0.289 0.956 -0.436 RESID 94 (E): 1.170 0.002 -0.560 1.072 0.970 -0.205 RESID 95 (L): -4.013 -0.117 1.774 0.226 ----- -0.119 RESID 96 (P): ----- ----- 1.366 0.551 0.649 ----- RESID 97 (Q): -3.418 0.095 -0.639 -1.091 0.259 0.109 RESID 98 (L): 4.329 -0.887 0.179 0.720 1.176 -0.090 RESID 99 (A): -3.789 -0.241 -2.334 0.075 0.413 -0.011 RESID 100 (N): -5.810 -0.052 -1.142 -1.846 0.718 -0.244 RESID 101 (M): -2.274 -0.375 -3.081 1.031 2.756 -0.203 RESID 102 (N): -3.149 0.409 -2.800 -2.735 4.463 -0.822 RESID 103 (S): ----- ----- -0.312 -0.424 0.372 ----- RESID 104 (D): -0.115 0.221 -0.579 0.469 0.389 0.897 RESID 105 (A): 1.763 -0.120 -1.252 -0.653 -0.867 0.113 RESID 106 (A): -0.952 -0.387 0.338 2.188 -1.153 -0.448 RESID 107 (G): -1.705 ----- 1.256 0.591 ----- -0.009 RESID 108 (V): 6.812 -0.287 0.586 2.784 -1.397 0.651 RESID 109 (N): 4.495 0.007 -1.030 0.581 1.713 -0.113 RESID 110 (L): -2.797 0.180 -2.881 0.360 2.116 -0.722 RESID 111 (S): -5.341 -0.205 -0.213 -0.494 2.428 -0.319 RESID 112 (L): 3.020 -0.401 -0.887 0.061 0.267 -0.059 RESID 113 (R): -1.555 -0.055 -0.940 0.372 -0.407 -0.826 RESID 114 (R): 1.362 0.622 0.593 -0.679 0.738 0.314 RESID 115 (N): 2.230 0.021 0.262 0.253 0.269 0.454 RESID 116 (G): 1.195 ----- ----- ----- ----- 0.504 RESID 117 (N): 2.970 -0.426 -2.043 0.758 -1.151 0.488 RESID 118 (I): 3.235 -0.162 1.153 0.443 -1.409 -0.295 RESID 119 (V): 4.384 0.125 -0.717 1.252 0.120 -0.106 RESID 120 (I): 3.337 -0.461 1.094 1.839 1.968 -0.226 RESID 121 (L): 2.776 0.129 1.125 0.170 -0.189 0.150 RESID 122 (E): 1.500 -0.061 -0.125 0.542 0.372 -0.578 RESID 123 (G): -0.859 ----- -0.176 1.321 ----- -0.303 RESID 124 (R): -0.928 0.259 -0.680 1.167 0.187 -0.147 RESID 125 (A): -1.606 0.015 -0.850 0.201 0.248 0.087 RESID 126 (D): -4.698 -0.198 -0.350 -0.482 -0.837 -0.229 RESID 127 (L): 1.899 -0.029 1.417 0.565 -1.005 -0.393 RESID 128 (T): 5.508 -0.832 -0.517 2.530 0.629 1.106 RESID 129 (S): -2.905 0.178 -1.074 -1.295 1.096 0.432 RESID 130 (V): 4.308 0.515 -2.519 -3.060 1.996 -0.795 RESID 133 (P): ----- ----- 0.847 0.347 -0.012 ----- RESID 134 (D): 0.256 0.242 0.367 -0.558 1.426 -0.072 RESID 135 (A): 0.804 -0.316 0.020 2.607 -0.581 0.100 RESID 136 (D): 0.612 -0.460 -1.169 -0.575 -2.082 -0.966 RESID 137 (V): -0.759 0.480 -0.039 -0.466 0.797 -0.477 RESID 138 (E): -1.651 0.145 -1.196 0.504 4.039 -0.921 RESID 139 (L): -1.650 0.393 -0.550 0.004 2.106 -0.022 RESID 140 (T): -0.519 0.318 0.194 0.685 0.215 -0.457 RESID 141 (V): -0.860 -0.554 -1.319 0.764 0.109 0.405 RESID 142 (A): -0.268 0.376 0.531 0.673 -0.299 -0.408 RESID 143 (F): 2.666 -0.928 0.870 2.184 -0.218 0.557 RESID 144 (P): ----- 0.187 -1.472 0.849 0.485 ----- RESID 145 (A): -1.881 -0.242 -1.829 -1.108 2.998 -0.994 RESID 146 (A): -2.445 -1.061 2.415 1.081 -1.793 0.241 RESID 147 (V): -3.125 -0.068 1.791 0.443 -1.084 -0.790 RESID 148 (T): 0.583 -0.247 0.245 0.292 -1.046 0.422 RESID 149 (S): -2.314 -0.229 0.175 -0.850 -1.435 -0.674 RESID 150 (T): -0.402 0.475 -2.462 -0.126 -2.353 0.032 RESID 151 (N): -2.700 0.101 2.482 0.862 -0.308 -0.881 RESID 152 (G): 0.685 ----- -0.685 -3.054 ----- 1.065 RESID 153 (D): -4.415 -0.231 0.766 1.123 0.115 0.305 RESID 154 (R): 0.922 0.459 0.457 -0.271 -0.596 0.079 RESID 155 (I): 1.983 0.043 0.036 0.558 -0.679 -0.322 RESID 156 (E): 2.552 0.019 0.003 1.132 0.246 0.430 RESID 157 (P): ----- -0.196 0.975 1.829 -0.552 ----- RESID 158 (E): -2.883 -0.023 0.518 1.442 0.676 -0.317 RESID 159 (V): -1.569 0.733 0.554 0.818 0.651 0.132 RESID 160 (V): -2.349 0.421 -0.413 -1.358 -0.703 0.241 RESID 161 (Q): 3.481 0.359 0.544 0.004 3.063 0.217 RESID 162 (W): 2.158 -0.104 -0.435 3.067 0.241 0.308 RESID 163 (K): 1.851 0.214 0.991 0.356 0.034 -0.026 RESID 164 (L): -2.005 -0.124 0.724 1.666 -0.821 -0.932 RESID 165 (K): -0.892 -0.367 0.156 1.698 -1.697 -0.086 RESID 166 (P): ----- -0.077 -0.995 0.367 0.610 ----- RESID 167 (G): 0.553 ----- -0.477 0.770 ----- -1.138 RESID 168 (V): -7.461 0.335 2.058 -1.388 3.086 -0.605 RESID 169 (V): 2.711 -0.094 1.533 1.526 -1.097 0.602 RESID 170 (S): -0.481 0.040 -0.276 1.940 -0.676 0.113 RESID 171 (T): -0.525 -0.076 -0.155 0.206 1.240 0.025 RESID 172 (M): -2.098 -0.352 0.099 1.169 1.012 -0.727 RESID 173 (S): -2.278 -0.159 1.864 -0.490 -1.343 0.004 RESID 174 (A): 1.013 0.323 -0.730 1.204 0.593 -0.255 RESID 175 (Q): -5.350 -0.077 -1.305 0.272 1.422 -0.777 RESID 176 (A): -2.569 -0.057 -0.321 0.801 1.682 -0.348 RESID 177 (R): -0.174 1.249 1.868 -0.897 1.724 0.059 RESID 178 (Y): -1.212 0.055 -1.997 1.668 -3.955 -0.238 RESID 179 (T): -2.456 -0.711 -1.205 0.774 2.448 -0.362 RESID 180 (D): -1.800 -0.447 -0.314 0.927 -0.422 -0.052 RESID 181 (P): ----- 0.069 1.075 0.140 0.049 ----- RESID 182 (N): 1.821 -0.004 0.864 0.830 0.260 0.126 RESID 183 (T): 3.523 0.498 0.300 -0.378 3.027 -0.436 RESID 184 (R): 2.441 0.115 ----- ----- ----- -0.384 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 149 Average Difference: 0.696 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 167 Average Difference: 0.015 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 157 Average Difference: 0.039 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 157 Average Difference: -0.379 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 145 Average Difference: -0.388 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 149 Average Difference: 0.083 +/- 0.496 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 120.981 -0.531 RESID 16 (R): HA 4.257 4.257 4.427 -0.170 RESID 16 (R): C 176.490 176.490 174.811 1.679 RESID 16 (R): CA 56.460 56.460 55.645 0.815 RESID 16 (R): CB 30.980 30.980 31.625 -0.645 RESID 16 (R): H 8.246 8.246 8.334 -0.088 RESID 17 (E): N 121.190 121.190 120.819 0.371 RESID 17 (E): HA 4.178 4.178 4.091 0.087 RESID 17 (E): C 176.230 176.230 174.956 1.274 RESID 17 (E): CA 57.270 57.270 56.466 0.804 RESID 17 (E): CB 30.180 30.180 28.803 1.377 RESID 17 (E): H 8.598 8.598 8.517 0.081 RESID 18 (N): N 119.050 119.050 120.105 -1.055 RESID 18 (N): HA 4.613 4.613 4.526 0.087 RESID 18 (N): C 174.970 174.970 174.726 0.244 RESID 18 (N): CA 53.410 53.410 53.440 -0.030 RESID 18 (N): CB 39.000 39.000 38.746 0.254 RESID 18 (N): H 8.347 8.347 8.400 -0.053 RESID 19 (L): N 122.080 122.080 125.190 -3.110 RESID 19 (L): HA 4.180 4.180 4.371 -0.191 RESID 19 (L): C 176.930 176.930 175.202 1.728 RESID 19 (L): CA 55.570 55.570 54.566 1.004 RESID 19 (L): CB 42.620 42.620 43.936 -1.316 RESID 19 (L): H 8.022 8.022 8.084 -0.062 RESID 20 (Y): N 119.750 119.750 123.176 -3.426 RESID 20 (Y): HA 4.490 4.490 4.607 -0.117 RESID 20 (Y): C 175.560 175.560 175.910 -0.350 RESID 20 (Y): CA 57.950 57.950 59.326 -1.376 RESID 20 (Y): CB 38.850 38.850 39.096 -0.246 RESID 20 (Y): H 8.005 8.005 8.242 -0.237 RESID 21 (F): N 121.300 121.300 113.101 8.199 RESID 21 (F): HA 4.537 4.537 4.876 -0.339 RESID 21 (F): C 175.350 175.350 174.221 1.129 RESID 21 (F): CA 58.210 58.210 55.974 2.236 RESID 21 (F): CB 39.940 39.940 40.540 -0.600 RESID 21 (F): H 8.118 8.118 7.382 0.736 RESID 22 (Q): N 122.100 122.100 124.513 -2.413 RESID 22 (Q): HA 4.257 4.257 4.370 -0.113 RESID 22 (Q): C 175.760 175.760 174.791 0.969 RESID 22 (Q): CA 56.020 56.020 55.966 0.054 RESID 22 (Q): CB 29.750 29.750 28.858 0.892 RESID 22 (Q): H 8.202 8.202 8.799 -0.597 RESID 23 (G): N 108.260 108.260 112.126 -3.866 RESID 23 (G): C 173.340 173.340 173.023 0.317 RESID 23 (G): CA 45.340 45.340 45.684 -0.345 RESID 23 (G): H 7.529 7.529 8.013 -0.484 RESID 26 (L): HA 4.882 4.882 5.380 -0.498 RESID 26 (L): C 175.590 175.590 175.603 -0.013 RESID 26 (L): CA 55.430 55.430 52.347 3.083 RESID 26 (L): CB 46.040 46.040 44.613 1.427 RESID 27 (R): N 127.470 127.470 122.399 5.071 RESID 27 (R): HA 5.102 5.102 5.171 -0.069 RESID 27 (R): C 173.540 173.540 175.092 -1.552 RESID 27 (R): CA 55.200 55.200 54.706 0.494 RESID 27 (R): CB 34.210 34.210 31.906 2.304 RESID 27 (R): H 9.050 9.050 8.976 0.074 RESID 28 (V): N 126.200 126.200 124.774 1.426 RESID 28 (V): HA 5.181 5.181 5.060 0.121 RESID 28 (V): C 175.070 175.070 174.290 0.780 RESID 28 (V): CA 60.420 60.420 60.745 -0.325 RESID 28 (V): CB 34.950 34.950 33.164 1.786 RESID 28 (V): H 9.256 9.256 8.656 0.600 RESID 29 (R): N 125.660 125.660 128.852 -3.192 RESID 29 (R): HA 5.261 5.261 5.356 -0.095 RESID 29 (R): C 174.450 174.450 174.073 0.377 RESID 29 (R): CA 54.090 54.090 54.089 0.001 RESID 29 (R): CB 34.140 34.140 33.570 0.570 RESID 29 (R): H 8.896 8.896 9.370 -0.474 RESID 30 (A): N 126.340 126.340 131.258 -4.918 RESID 30 (A): HA 5.469 5.469 5.245 0.224 RESID 30 (A): C 175.320 175.320 175.470 -0.150 RESID 30 (A): CA 50.510 50.510 50.221 0.289 RESID 30 (A): CB 22.710 22.710 20.851 1.859 RESID 30 (A): H 8.904 8.904 9.292 -0.388 RESID 31 (S): N 119.770 119.770 121.382 -1.612 RESID 31 (S): HA 5.623 5.623 5.621 0.002 RESID 31 (S): C 173.740 173.740 173.318 0.422 RESID 31 (S): CA 56.240 56.240 56.079 0.161 RESID 31 (S): CB 64.840 64.840 64.140 0.700 RESID 31 (S): H 8.985 8.985 9.025 -0.040 RESID 32 (I): N 121.310 121.310 123.941 -2.631 RESID 32 (I): HA 5.247 5.247 4.730 0.517 RESID 32 (I): C 174.970 174.970 173.738 1.232 RESID 32 (I): CA 59.510 59.510 59.648 -0.138 RESID 32 (I): CB 41.850 41.850 42.245 -0.395 RESID 32 (I): H 8.936 8.936 9.336 -0.400 RESID 33 (T): N 122.930 122.930 120.947 1.983 RESID 33 (T): HA 4.881 4.881 5.315 -0.434 RESID 33 (T): C 172.590 172.590 172.926 -0.336 RESID 33 (T): CA 61.930 61.930 61.802 0.128 RESID 33 (T): CB 71.130 71.130 71.192 -0.062 RESID 33 (T): H 9.679 9.679 9.028 0.651 RESID 34 (I): N 128.720 128.720 128.275 0.445 RESID 34 (I): HA 4.615 4.615 4.828 -0.213 RESID 34 (I): C 175.170 175.170 173.371 1.799 RESID 34 (I): CA 60.680 60.680 59.007 1.673 RESID 34 (I): CB 40.430 40.430 40.703 -0.273 RESID 34 (I): H 8.644 8.644 9.086 -0.442 RESID 35 (S): N 125.340 125.340 123.430 1.910 RESID 35 (S): HA 4.897 4.897 4.920 -0.023 RESID 35 (S): C 173.700 173.700 174.020 -0.320 RESID 35 (S): CA 56.370 56.370 54.700 1.670 RESID 35 (S): CB 64.510 64.510 64.533 -0.023 RESID 35 (S): H 9.413 9.413 9.061 0.352 RESID 36 (P): C 175.420 175.420 176.491 -1.071 RESID 36 (P): CA 64.680 64.680 64.031 0.649 RESID 36 (P): CB 31.770 31.770 31.475 0.295 RESID 37 (D): N 114.040 114.040 118.970 -4.930 RESID 37 (D): HA 4.642 4.642 4.490 0.152 RESID 37 (D): C 173.770 173.770 176.075 -2.305 RESID 37 (D): CA 53.490 53.490 53.952 -0.462 RESID 37 (D): CB 40.490 40.490 41.052 -0.562 RESID 37 (D): H 7.679 7.679 7.595 0.084 RESID 38 (D): N 116.030 116.030 116.386 -0.356 RESID 38 (D): HA 3.969 3.969 4.282 -0.313 RESID 38 (D): C 172.640 172.640 174.140 -1.500 RESID 38 (D): CA 55.550 55.550 55.099 0.451 RESID 38 (D): CB 36.360 36.360 39.730 -3.370 RESID 38 (D): H 8.368 8.368 7.851 0.517 RESID 39 (L): N 113.820 113.820 114.959 -1.139 RESID 39 (L): HA 5.232 5.232 5.514 -0.282 RESID 39 (L): C 177.910 177.910 174.765 3.145 RESID 39 (L): CA 52.750 52.750 53.257 -0.507 RESID 39 (L): CB 45.250 45.250 44.955 0.295 RESID 39 (L): H 7.086 7.086 7.293 -0.207 RESID 40 (V): N 122.460 122.460 124.321 -1.861 RESID 40 (V): HA 5.035 5.035 4.858 0.177 RESID 40 (V): C 175.160 175.160 175.246 -0.086 RESID 40 (V): CA 62.090 62.090 61.293 0.797 RESID 40 (V): CB 34.410 34.410 34.796 -0.386 RESID 40 (V): H 10.020 10.020 9.019 1.001 RESID 41 (S): N 121.400 121.400 117.797 3.603 RESID 41 (S): HA 5.077 5.077 4.953 0.124 RESID 41 (S): C 171.710 171.710 173.112 -1.402 RESID 41 (S): CA 56.500 56.500 56.611 -0.112 RESID 41 (S): CB 66.850 66.850 66.476 0.374 RESID 41 (S): H 8.858 8.858 9.050 -0.192 RESID 42 (G): N 108.790 108.790 106.281 2.509 RESID 42 (G): C 170.990 170.990 170.825 0.165 RESID 42 (G): CA 47.100 47.100 45.498 1.602 RESID 42 (G): H 7.738 7.738 8.306 -0.568 RESID 43 (E): N 117.740 117.740 117.657 0.083 RESID 43 (E): HA 5.418 5.418 5.478 -0.060 RESID 43 (E): C 175.080 175.080 174.759 0.321 RESID 43 (E): CA 54.470 54.470 54.733 -0.263 RESID 43 (E): CB 34.550 34.550 33.898 0.652 RESID 43 (E): H 8.506 8.506 8.839 -0.333 RESID 44 (I): N 122.500 122.500 122.785 -0.285 RESID 44 (I): HA 5.020 5.020 4.658 0.362 RESID 44 (I): C 174.100 174.100 174.600 -0.500 RESID 44 (I): CA 59.930 59.930 60.345 -0.415 RESID 44 (I): CB 43.270 43.270 40.029 3.241 RESID 44 (I): H 9.355 9.355 9.202 0.153 RESID 45 (I): N 126.970 126.970 128.930 -1.960 RESID 45 (I): HA 4.211 4.211 4.504 -0.293 RESID 45 (I): C 173.920 173.920 174.002 -0.082 RESID 45 (I): CA 60.690 60.690 59.607 1.083 RESID 45 (I): CB 41.580 41.580 39.666 1.914 RESID 45 (I): H 9.053 9.053 9.180 -0.127 RESID 46 (A): N 128.540 128.540 130.484 -1.944 RESID 46 (A): HA 4.950 4.950 5.291 -0.341 RESID 46 (A): C 173.270 173.270 175.034 -1.764 RESID 46 (A): CA 50.840 50.840 49.952 0.888 RESID 46 (A): CB 21.020 21.020 21.379 -0.359 RESID 46 (A): H 8.611 8.611 9.211 -0.600 RESID 47 (A): N 124.920 124.920 126.366 -1.446 RESID 47 (A): HA 5.210 5.210 4.815 0.395 RESID 47 (A): C 173.720 173.720 175.040 -1.320 RESID 47 (A): CA 51.160 51.160 50.454 0.706 RESID 47 (A): CB 24.340 24.340 21.832 2.508 RESID 47 (A): H 9.068 9.068 9.085 -0.017 RESID 48 (A): N 120.770 120.770 126.841 -6.071 RESID 48 (A): HA 5.609 5.609 5.189 0.420 RESID 48 (A): C 173.850 173.850 176.139 -2.289 RESID 48 (A): CA 51.160 51.160 49.614 1.546 RESID 48 (A): CB 23.920 23.920 23.048 0.872 RESID 48 (A): H 9.460 9.460 8.950 0.510 RESID 53 (S): C 174.960 174.960 174.971 -0.011 RESID 53 (S): CA 61.450 61.450 60.295 1.155 RESID 53 (S): CB 63.490 63.490 63.215 0.275 RESID 54 (K): N 120.010 120.010 118.858 1.152 RESID 54 (K): HA 4.434 4.434 4.436 -0.002 RESID 54 (K): C 176.020 176.020 176.104 -0.084 RESID 54 (K): CA 55.670 55.670 55.963 -0.293 RESID 54 (K): CB 32.790 32.790 33.080 -0.290 RESID 54 (K): H 8.065 8.065 7.768 0.297 RESID 55 (D): N 121.500 121.500 121.166 0.334 RESID 55 (D): HA 4.570 4.570 4.679 -0.109 RESID 55 (D): C 176.210 176.210 175.969 0.241 RESID 55 (D): CA 54.590 54.590 54.696 -0.106 RESID 55 (D): CB 42.120 42.120 41.392 0.727 RESID 55 (D): H 7.342 7.342 7.600 -0.258 RESID 56 (T): N 115.620 115.620 120.367 -4.747 RESID 56 (T): HA 4.351 4.351 4.486 -0.135 RESID 56 (T): C 175.850 175.850 173.312 2.538 RESID 56 (T): CA 61.770 61.770 61.408 0.362 RESID 56 (T): CB 69.370 69.370 69.653 -0.282 RESID 56 (T): H 8.279 8.279 7.955 0.324 RESID 57 (G): N 109.740 109.740 109.547 0.193 RESID 57 (G): C 171.580 171.580 172.068 -0.488 RESID 57 (G): CA 45.570 45.570 44.781 0.789 RESID 57 (G): H 8.392 8.392 7.203 1.189 RESID 58 (P): HA 4.242 4.242 4.538 -0.296 RESID 58 (P): C 175.250 175.250 176.372 -1.122 RESID 58 (P): CA 63.580 63.580 62.457 1.123 RESID 58 (P): CB 32.650 32.650 32.375 0.275 RESID 59 (A): N 125.720 125.720 123.416 2.304 RESID 59 (A): HA 4.551 4.551 4.482 0.069 RESID 59 (A): C 177.290 177.290 177.349 -0.059 RESID 59 (A): CA 50.910 50.910 51.390 -0.480 RESID 59 (A): CB 21.770 21.770 20.122 1.648 RESID 59 (A): H 8.519 8.519 8.202 0.317 RESID 60 (L): N 121.740 121.740 123.608 -1.868 RESID 60 (L): HA 4.784 4.784 4.429 0.355 RESID 60 (L): C 175.420 175.420 176.797 -1.377 RESID 60 (L): CA 53.280 53.280 54.128 -0.848 RESID 60 (L): CB 42.590 42.590 42.845 -0.255 RESID 60 (L): H 8.363 8.363 8.533 -0.170 RESID 61 (D): N 117.480 117.480 123.947 -6.467 RESID 61 (D): HA 4.559 4.559 4.739 -0.180 RESID 61 (D): C 177.190 177.190 175.539 1.651 RESID 61 (D): CA 53.890 53.890 53.795 0.095 RESID 61 (D): CB 41.170 41.170 41.048 0.122 RESID 61 (D): H 7.758 7.758 8.818 -1.060 RESID 62 (G): N 109.820 109.820 111.765 -1.945 RESID 62 (G): C 173.360 173.360 173.052 0.308 RESID 62 (G): CA 45.130 45.130 44.883 0.247 RESID 62 (G): H 8.656 8.656 7.787 0.869 RESID 63 (D): N 121.160 121.160 122.568 -1.408 RESID 63 (D): HA 4.502 4.502 4.554 -0.052 RESID 63 (D): C 176.020 176.020 175.521 0.499 RESID 63 (D): CA 55.100 55.100 54.241 0.859 RESID 63 (D): CB 41.720 41.720 39.946 1.774 RESID 63 (D): H 8.099 8.099 8.228 -0.129 RESID 64 (V): N 114.530 114.530 120.584 -6.054 RESID 64 (V): HA 4.441 4.441 4.588 -0.147 RESID 64 (V): C 175.410 175.410 174.640 0.770 RESID 64 (V): CA 57.510 57.510 57.739 -0.229 RESID 64 (V): CB 33.800 33.800 33.912 -0.112 RESID 64 (V): H 7.721 7.721 7.301 0.420 RESID 65 (P): HA 4.475 4.475 4.277 0.198 RESID 66 (F): N 113.770 113.770 114.339 -0.569 RESID 66 (F): HA 5.285 5.285 4.918 0.367 RESID 66 (F): H 5.717 5.717 7.223 -1.506 RESID 67 (S): N 116.550 116.550 118.393 -1.843 RESID 67 (S): HA 4.037 4.037 4.029 0.008 RESID 67 (S): C 175.300 175.300 176.408 -1.108 RESID 67 (S): CA 63.030 63.030 61.826 1.204 RESID 67 (S): H 7.521 7.521 7.907 -0.386 RESID 68 (Q): N 120.360 120.360 119.206 1.154 RESID 68 (Q): HA 4.421 4.421 4.290 0.131 RESID 68 (Q): C 177.110 177.110 176.939 0.171 RESID 68 (Q): CA 58.130 58.130 57.884 0.246 RESID 68 (Q): CB 27.340 27.340 28.115 -0.775 RESID 68 (Q): H 9.197 9.197 8.531 0.666 RESID 69 (K): N 118.620 118.620 117.250 1.370 RESID 69 (K): HA 4.598 4.598 4.557 0.041 RESID 69 (K): C 175.180 175.180 175.123 0.057 RESID 69 (K): CA 57.480 57.480 55.782 1.698 RESID 69 (K): CB 34.170 34.170 34.056 0.114 RESID 69 (K): H 8.465 8.465 8.318 0.147 RESID 70 (V): N 117.230 117.230 119.797 -2.567 RESID 70 (V): HA 4.979 4.979 4.865 0.114 RESID 70 (V): C 173.500 173.500 174.135 -0.635 RESID 70 (V): CA 60.820 60.820 59.773 1.047 RESID 70 (V): CB 35.320 35.320 33.517 1.802 RESID 70 (V): H 7.585 7.585 7.737 -0.152 RESID 71 (A): N 129.280 129.280 132.679 -3.399 RESID 71 (A): HA 4.936 4.936 4.889 0.047 RESID 71 (A): C 177.020 177.020 176.075 0.945 RESID 71 (A): CA 51.320 51.320 50.449 0.871 RESID 71 (A): CB 21.190 21.190 21.002 0.188 RESID 71 (A): H 9.009 9.009 9.256 -0.247 RESID 72 (V): N 127.330 127.330 125.900 1.430 RESID 72 (V): HA 5.163 5.163 4.991 0.172 RESID 72 (V): C 175.860 175.860 175.840 0.020 RESID 72 (V): CA 61.880 61.880 61.907 -0.027 RESID 72 (V): CB 33.630 33.630 33.058 0.572 RESID 72 (V): H 9.082 9.082 8.707 0.375 RESID 73 (S): N 122.040 122.040 122.226 -0.186 RESID 73 (S): HA 4.951 4.951 4.866 0.085 RESID 73 (S): C 173.460 173.460 172.651 0.809 RESID 73 (S): CA 57.220 57.220 56.750 0.470 RESID 73 (S): CB 66.700 66.700 66.581 0.119 RESID 73 (S): H 9.520 9.520 9.217 0.303 RESID 74 (N): N 119.030 119.030 118.933 0.097 RESID 74 (N): HA 5.005 5.005 4.903 0.102 RESID 74 (N): C 174.040 174.040 174.248 -0.208 RESID 74 (N): CA 54.590 54.590 53.318 1.272 RESID 74 (N): CB 39.580 39.580 39.747 -0.167 RESID 74 (N): H 8.713 8.713 8.527 0.186 RESID 75 (Y): N 124.580 124.580 122.984 1.596 RESID 75 (Y): HA 4.582 4.582 4.693 -0.111 RESID 75 (Y): C 173.570 173.570 173.751 -0.181 RESID 75 (Y): CA 57.480 57.480 57.985 -0.505 RESID 75 (Y): CB 42.490 42.490 41.005 1.485 RESID 75 (Y): H 8.409 8.409 9.170 -0.761 RESID 76 (D): N 128.860 128.860 129.758 -0.898 RESID 76 (D): HA 5.093 5.093 5.300 -0.207 RESID 76 (D): C 174.750 174.750 174.297 0.453 RESID 76 (D): CA 53.420 53.420 53.165 0.255 RESID 76 (D): CB 41.880 41.880 42.471 -0.591 RESID 76 (D): H 8.057 8.057 8.258 -0.201 RESID 77 (S): N 117.800 117.800 121.963 -4.163 RESID 77 (S): HA 4.373 4.373 4.623 -0.250 RESID 77 (S): C 174.680 174.680 173.495 1.185 RESID 77 (S): CA 58.980 58.980 58.032 0.948 RESID 77 (S): CB 65.220 65.220 64.317 0.904 RESID 77 (S): H 7.594 7.594 8.480 -0.886 RESID 78 (D): N 123.410 123.410 123.758 -0.348 RESID 78 (D): HA 4.347 4.347 4.453 -0.106 RESID 78 (D): C 174.720 174.720 175.958 -1.238 RESID 78 (D): CA 55.970 55.970 55.219 0.751 RESID 78 (D): CB 40.190 40.190 40.792 -0.602 RESID 78 (D): H 9.089 9.089 8.938 0.151 RESID 79 (G): N 105.240 105.240 103.765 1.475 RESID 79 (G): C 173.930 173.930 173.354 0.576 RESID 79 (G): CA 45.420 45.420 45.224 0.196 RESID 79 (G): H 8.631 8.631 8.118 0.513 RESID 80 (Y): N 118.850 118.850 119.661 -0.811 RESID 80 (Y): HA 4.408 4.408 4.902 -0.494 RESID 80 (Y): C 175.200 175.200 174.518 0.682 RESID 80 (Y): CA 58.260 58.260 58.017 0.243 RESID 80 (Y): CB 40.730 40.730 40.850 -0.120 RESID 80 (Y): H 8.228 8.228 7.786 0.442 RESID 81 (V): N 114.830 114.830 116.152 -1.322 RESID 81 (V): HA 5.346 5.346 5.522 -0.176 RESID 81 (V): C 175.580 175.580 175.379 0.201 RESID 81 (V): CA 59.310 59.310 59.392 -0.082 RESID 81 (V): CB 35.590 35.590 34.453 1.137 RESID 81 (V): H 9.058 9.058 9.064 -0.006 RESID 82 (G): N 110.680 110.680 113.553 -2.873 RESID 82 (G): C 174.230 174.230 172.179 2.051 RESID 82 (G): CA 46.930 46.930 45.582 1.348 RESID 82 (G): H 8.439 8.439 9.143 -0.704 RESID 83 (S): N 122.560 122.560 115.124 7.436 RESID 83 (S): HA 5.473 5.473 5.458 0.015 RESID 83 (S): C 169.920 169.920 172.557 -2.637 RESID 83 (S): CA 58.130 58.130 56.257 1.873 RESID 83 (S): CB 67.720 67.720 65.581 2.139 RESID 83 (S): H 9.289 9.289 8.740 0.549 RESID 84 (Q): N 121.660 121.660 122.256 -0.596 RESID 84 (Q): HA 5.439 5.439 5.593 -0.154 RESID 84 (Q): C 173.290 173.290 173.740 -0.450 RESID 84 (Q): CA 53.350 53.350 53.614 -0.264 RESID 84 (Q): CB 32.750 32.750 33.295 -0.545 RESID 84 (Q): H 9.227 9.227 9.267 -0.040 RESID 85 (A): N 125.650 125.650 127.899 -2.249 RESID 85 (A): HA 5.647 5.647 5.142 0.505 RESID 85 (A): C 175.950 175.950 175.560 0.390 RESID 85 (A): CA 50.070 50.070 50.407 -0.337 RESID 85 (A): CB 23.150 23.150 20.996 2.154 RESID 85 (A): H 9.565 9.565 9.284 0.281 RESID 86 (V): N 120.460 120.460 126.434 -5.974 RESID 86 (V): HA 4.892 4.892 4.710 0.182 RESID 86 (V): C 175.330 175.330 174.788 0.542 RESID 86 (V): CA 61.020 61.020 61.269 -0.249 RESID 86 (V): CB 34.580 34.580 32.761 1.819 RESID 86 (V): H 8.831 8.831 9.247 -0.416 RESID 87 (F): N 122.820 122.820 125.725 -2.905 RESID 87 (F): HA 6.118 6.118 5.970 0.148 RESID 87 (F): C 174.680 174.680 174.068 0.612 RESID 87 (F): CA 54.270 54.270 54.426 -0.156 RESID 87 (F): CB 42.700 42.700 42.522 0.178 RESID 87 (F): H 8.367 8.367 9.041 -0.674 RESID 88 (S): N 114.380 114.380 117.902 -3.522 RESID 88 (S): HA 4.943 4.943 4.736 0.207 RESID 88 (S): C 172.100 172.100 173.064 -0.964 RESID 88 (S): CA 57.410 57.410 58.047 -0.637 RESID 88 (S): CB 66.090 66.090 66.444 -0.354 RESID 88 (S): H 8.317 8.317 8.733 -0.416 RESID 89 (D): N 120.080 120.080 120.065 0.015 RESID 89 (D): HA 4.026 4.026 4.300 -0.274 RESID 89 (D): C 175.650 175.650 174.426 1.224 RESID 89 (D): CA 56.040 56.040 55.600 0.440 RESID 89 (D): CB 38.980 38.980 40.340 -1.360 RESID 89 (D): H 8.373 8.373 8.590 -0.217 RESID 90 (L): N 120.920 120.920 115.915 5.005 RESID 90 (L): HA 4.327 4.327 4.931 -0.604 RESID 90 (L): C 177.990 177.990 177.266 0.724 RESID 90 (L): CA 55.910 55.910 53.846 2.064 RESID 90 (L): CB 42.610 42.610 44.094 -1.484 RESID 90 (L): H 9.440 9.440 8.208 1.232 RESID 91 (T): N 110.970 110.970 113.625 -2.655 RESID 91 (T): HA 4.652 4.652 5.045 -0.393 RESID 91 (T): C 176.640 176.640 176.059 0.581 RESID 91 (T): CA 60.620 60.620 59.089 1.531 RESID 91 (T): CB 70.760 70.760 71.172 -0.412 RESID 91 (T): H 8.745 8.745 8.671 0.074 RESID 92 (F): N 119.220 119.220 124.686 -5.466 RESID 92 (F): HA 4.320 4.320 4.123 0.197 RESID 92 (F): C 178.830 178.830 176.558 2.272 RESID 92 (F): CA 58.200 58.200 62.095 -3.895 RESID 92 (F): CB 36.020 36.020 39.315 -3.295 RESID 92 (F): H 9.378 9.378 8.592 0.786 RESID 93 (A): N 118.700 118.700 119.521 -0.821 RESID 93 (A): HA 4.234 4.234 3.997 0.237 RESID 93 (A): C 179.900 179.900 178.707 1.193 RESID 93 (A): CA 54.270 54.270 54.380 -0.110 RESID 93 (A): CB 19.170 19.170 18.415 0.755 RESID 93 (A): H 8.036 8.036 8.718 -0.682 RESID 94 (E): N 118.280 118.280 117.733 0.547 RESID 94 (E): HA 3.966 3.966 4.033 -0.067 RESID 94 (E): C 177.370 177.370 178.080 -0.710 RESID 94 (E): CA 58.000 58.000 57.389 0.611 RESID 94 (E): CB 30.250 30.250 29.200 1.050 RESID 94 (E): H 7.455 7.455 7.716 -0.261 RESID 95 (L): N 117.740 117.740 121.822 -4.082 RESID 95 (L): HA 3.840 3.840 4.003 -0.163 RESID 95 (L): C 177.290 177.290 175.410 1.880 RESID 95 (L): CA 59.900 59.900 59.736 0.164 RESID 95 (L): H 7.121 7.121 7.317 -0.196 RESID 96 (P): C 179.870 179.870 178.767 1.103 RESID 96 (P): CA 65.800 65.800 65.376 0.424 RESID 96 (P): CB 31.600 31.600 31.031 0.569 RESID 97 (Q): N 114.090 114.090 117.789 -3.699 RESID 97 (Q): HA 4.187 4.187 4.114 0.073 RESID 97 (Q): C 177.900 177.900 178.531 -0.631 RESID 97 (Q): CA 57.670 57.670 58.806 -1.136 RESID 97 (Q): CB 29.000 29.000 28.850 0.150 RESID 97 (Q): H 7.787 7.787 7.497 0.290 RESID 98 (L): N 119.820 119.820 115.476 4.344 RESID 98 (L): HA 3.915 3.915 4.525 -0.610 RESID 98 (L): C 178.030 178.030 177.649 0.381 RESID 98 (L): CA 57.670 57.670 57.257 0.413 RESID 98 (L): CB 42.440 42.440 41.125 1.315 RESID 98 (L): H 8.086 8.086 8.103 -0.017 RESID 99 (A): N 118.210 118.210 121.330 -3.120 RESID 99 (A): HA 3.807 3.807 4.055 -0.248 RESID 99 (A): C 177.090 177.090 179.217 -2.127 RESID 99 (A): CA 54.730 54.730 54.641 0.089 RESID 99 (A): CB 18.400 18.400 17.981 0.419 RESID 99 (A): H 7.349 7.349 7.580 -0.231 RESID 100 (N): N 112.410 112.410 117.640 -5.230 RESID 100 (N): HA 4.374 4.374 4.384 -0.010 RESID 100 (N): C 176.240 176.240 177.182 -0.942 RESID 100 (N): CA 54.270 54.270 56.509 -2.239 RESID 100 (N): CB 38.620 38.620 38.349 0.271 RESID 100 (N): H 7.443 7.443 7.559 -0.116 RESID 101 (M): N 115.650 115.650 120.048 -4.398 RESID 101 (M): HA 3.738 3.738 4.034 -0.296 RESID 101 (M): C 176.070 176.070 178.752 -2.682 RESID 101 (M): CA 59.510 59.510 59.085 0.425 RESID 101 (M): CB 35.170 35.170 32.643 2.527 RESID 101 (M): H 7.733 7.733 7.864 -0.131 RESID 102 (N): N 114.600 114.600 117.795 -3.195 RESID 102 (N): HA 4.832 4.832 4.427 0.405 RESID 102 (N): C 174.870 174.870 177.965 -3.095 RESID 102 (N): CA 53.610 53.610 56.260 -2.650 RESID 102 (N): CB 42.930 42.930 38.227 4.703 RESID 102 (N): H 7.189 7.189 8.323 -1.134 RESID 103 (S): C 175.690 175.690 176.174 -0.484 RESID 103 (S): CA 61.540 61.540 61.534 0.006 RESID 103 (S): CB 63.350 63.350 62.774 0.576 RESID 104 (D): N 121.490 121.490 123.170 -1.680 RESID 104 (D): HA 4.750 4.750 4.525 0.225 RESID 104 (D): C 176.290 176.290 176.927 -0.637 RESID 104 (D): CA 56.560 56.560 56.016 0.544 RESID 104 (D): CB 41.330 41.330 40.831 0.499 RESID 104 (D): H 8.761 8.761 7.918 0.843 RESID 105 (A): N 121.330 121.330 119.709 1.621 RESID 105 (A): HA 4.352 4.352 4.426 -0.074 RESID 105 (A): C 175.950 175.950 177.209 -1.259 RESID 105 (A): CA 51.970 51.970 52.679 -0.709 RESID 105 (A): CB 18.890 18.890 19.631 -0.741 RESID 105 (A): H 7.847 7.847 7.755 0.092 RESID 106 (A): N 120.580 120.580 121.367 -0.787 RESID 106 (A): HA 4.117 4.117 4.472 -0.355 RESID 106 (A): C 178.440 178.440 178.175 0.265 RESID 106 (A): CA 54.460 54.460 52.257 2.203 RESID 106 (A): CB 19.200 19.200 20.298 -1.098 RESID 106 (A): H 7.183 7.183 7.571 -0.388 RESID 107 (G): N 106.130 106.130 107.955 -1.825 RESID 107 (G): C 174.310 174.310 173.729 0.581 RESID 107 (G): CA 45.750 45.750 45.365 0.385 RESID 107 (G): H 8.554 8.554 8.687 -0.133 RESID 108 (V): N 121.330 121.330 114.215 7.115 RESID 108 (V): HA 4.525 4.525 4.406 0.119 RESID 108 (V): C 174.360 174.360 173.579 0.781 RESID 108 (V): CA 61.740 61.740 59.088 2.652 RESID 108 (V): CB 32.950 32.950 34.118 -1.168 RESID 108 (V): H 7.806 7.806 7.227 0.579 RESID 109 (N): N 124.120 124.120 118.956 5.164 RESID 109 (N): HA 4.991 4.991 4.855 0.136 RESID 109 (N): C 172.880 172.880 173.896 -1.016 RESID 109 (N): CA 52.830 52.830 52.115 0.715 RESID 109 (N): CB 42.690 42.690 40.185 2.505 RESID 109 (N): H 8.617 8.617 8.435 0.182 RESID 110 (L): N 124.250 124.250 125.160 -0.910 RESID 110 (L): HA 4.768 4.768 4.442 0.326 RESID 110 (L): C 173.470 173.470 175.503 -2.033 RESID 110 (L): CA 54.990 54.990 54.366 0.624 RESID 110 (L): CB 45.600 45.600 44.548 1.052 RESID 110 (L): H 7.885 7.885 8.407 -0.522 RESID 111 (S): N 116.380 116.380 118.131 -1.751 RESID 111 (S): HA 4.711 4.711 4.712 -0.001 RESID 111 (S): C 172.350 172.350 171.816 0.534 RESID 111 (S): CA 56.890 56.890 57.090 -0.200 RESID 111 (S): CB 66.410 66.410 65.979 0.431 RESID 111 (S): H 8.681 8.681 8.829 -0.148 RESID 112 (L): N 125.080 125.080 123.985 1.095 RESID 112 (L): HA 5.078 5.078 5.310 -0.232 RESID 112 (L): C 174.950 174.950 174.889 0.061 RESID 112 (L): CA 53.480 53.480 54.764 -1.284 RESID 112 (L): CB 46.060 46.060 44.651 1.409 RESID 112 (L): H 8.482 8.482 8.419 0.063 RESID 113 (R): N 119.310 119.310 124.038 -4.728 RESID 113 (R): HA 4.835 4.835 4.924 -0.089 RESID 113 (R): C 173.170 173.170 174.121 -0.951 RESID 113 (R): CA 54.530 54.530 54.148 0.382 RESID 113 (R): CB 34.090 34.090 34.864 -0.774 RESID 113 (R): H 8.471 8.471 9.083 -0.612 RESID 114 (R): N 122.950 122.950 120.341 2.609 RESID 114 (R): HA 5.274 5.274 4.878 0.396 RESID 114 (R): C 175.810 175.810 175.723 0.087 RESID 114 (R): CA 54.660 54.660 55.757 -1.097 RESID 114 (R): CB 32.870 32.870 31.617 1.253 RESID 114 (R): H 8.976 8.976 8.766 0.210 RESID 115 (N): N 126.960 126.960 122.642 4.318 RESID 115 (N): HA 4.912 4.912 4.866 0.046 RESID 115 (N): C 175.230 175.230 175.137 0.093 RESID 115 (N): CA 51.910 51.910 51.879 0.031 RESID 115 (N): CB 39.970 39.970 39.923 0.047 RESID 115 (N): H 9.446 9.446 8.992 0.454 RESID 116 (G): N 116.850 116.850 115.128 1.722 RESID 116 (G): H 9.171 9.171 8.658 0.513 RESID 117 (N): N 125.360 125.360 121.954 3.406 RESID 117 (N): HA 4.425 4.425 4.785 -0.360 RESID 117 (N): C 172.050 172.050 174.356 -2.306 RESID 117 (N): CA 53.090 53.090 52.525 0.565 RESID 117 (N): CB 38.690 38.690 40.102 -1.411 RESID 117 (N): H 8.802 8.802 8.246 0.556 RESID 118 (I): N 118.420 118.420 115.291 3.129 RESID 118 (I): HA 4.613 4.613 4.401 0.212 RESID 118 (I): C 174.560 174.560 173.639 0.921 RESID 118 (I): CA 60.160 60.160 59.974 0.186 RESID 118 (I): CB 40.180 40.180 40.184 -0.004 RESID 118 (I): H 7.661 7.661 7.968 -0.307 RESID 119 (V): N 127.270 127.270 123.025 4.245 RESID 119 (V): HA 4.778 4.778 4.747 0.031 RESID 119 (V): C 174.400 174.400 175.204 -0.804 RESID 119 (V): CA 62.130 62.130 60.669 1.461 RESID 119 (V): CB 34.290 34.290 33.389 0.901 RESID 119 (V): H 8.921 8.921 8.807 0.114 RESID 120 (I): N 125.190 125.190 121.976 3.214 RESID 120 (I): HA 4.642 4.642 4.996 -0.354 RESID 120 (I): C 174.760 174.760 173.621 1.139 RESID 120 (I): CA 61.080 61.080 59.132 1.948 RESID 120 (I): CB 42.340 42.340 40.736 1.604 RESID 120 (I): H 8.966 8.966 9.185 -0.219 RESID 121 (L): N 130.790 130.790 126.991 3.799 RESID 121 (L): HA 5.255 5.255 5.193 0.062 RESID 121 (L): C 175.620 175.620 174.857 0.763 RESID 121 (L): CA 53.870 53.870 53.195 0.675 RESID 121 (L): CB 45.380 45.380 45.135 0.245 RESID 121 (L): H 9.469 9.469 9.059 0.410 RESID 122 (E): N 127.240 127.240 126.898 0.342 RESID 122 (E): HA 5.065 5.065 5.252 -0.187 RESID 122 (E): C 175.150 175.150 174.707 0.443 RESID 122 (E): CA 55.380 55.380 55.044 0.336 RESID 122 (E): CB 33.820 33.820 34.211 -0.391 RESID 122 (E): H 8.737 8.737 9.273 -0.536 RESID 123 (G): N 110.660 110.660 111.486 -0.826 RESID 123 (G): C 172.210 172.210 172.109 0.101 RESID 123 (G): CA 45.360 45.360 45.474 -0.114 RESID 123 (G): H 8.926 8.926 8.870 0.056 RESID 124 (R): N 122.760 122.760 118.696 4.064 RESID 124 (R): HA 4.971 4.971 4.961 0.010 RESID 124 (R): C 173.450 173.450 173.746 -0.296 RESID 124 (R): CA 55.640 55.640 55.074 0.566 RESID 124 (R): CB 34.020 34.020 35.461 -1.440 RESID 124 (R): H 8.960 8.960 8.157 0.803 RESID 125 (A): N 125.310 125.310 126.457 -1.147 RESID 125 (A): HA 4.802 4.802 4.709 0.093 RESID 125 (A): C 174.180 174.180 174.909 -0.729 RESID 125 (A): CA 51.060 51.060 50.850 0.210 RESID 125 (A): CB 22.120 22.120 21.229 0.891 RESID 125 (A): H 8.798 8.798 9.118 -0.320 RESID 126 (D): N 122.090 122.090 126.853 -4.763 RESID 126 (D): HA 4.685 4.685 4.819 -0.134 RESID 126 (D): C 175.550 175.550 175.049 0.501 RESID 126 (D): CA 53.550 53.550 53.642 -0.092 RESID 126 (D): CB 40.850 40.850 42.574 -1.724 RESID 126 (D): H 8.538 8.538 8.737 -0.199 RESID 127 (L): N 126.040 126.040 127.760 -1.720 RESID 127 (L): HA 4.715 4.715 4.807 -0.092 RESID 127 (L): C 179.010 179.010 177.149 1.861 RESID 127 (L): CA 54.920 54.920 53.639 1.281 RESID 127 (L): CB 40.180 40.180 42.396 -2.216 RESID 127 (L): H 7.633 7.633 8.015 -0.382 RESID 128 (T): N 117.300 117.300 114.527 2.773 RESID 128 (T): HA 3.431 3.431 4.187 -0.756 RESID 128 (T): C 176.060 176.060 176.882 -0.822 RESID 128 (T): CA 66.910 66.910 65.407 1.503 RESID 128 (T): CB 69.320 69.320 68.557 0.763 RESID 128 (T): H 8.946 8.946 8.526 0.420 RESID 129 (S): N 114.130 114.130 117.176 -3.046 RESID 129 (S): HA 4.438 4.438 4.323 0.115 RESID 129 (S): C 173.830 173.830 175.124 -1.294 RESID 129 (S): CA 58.980 58.980 60.716 -1.736 RESID 129 (S): CB 63.840 63.840 62.820 1.020 RESID 129 (S): H 8.562 8.562 8.327 0.235 RESID 130 (V): N 122.310 122.310 118.610 3.700 RESID 130 (V): HA 4.022 4.022 3.494 0.528 RESID 130 (V): C 175.000 175.000 176.853 -1.853 RESID 130 (V): CA 62.590 62.590 65.235 -2.645 RESID 130 (V): CB 31.930 31.930 30.581 1.349 RESID 130 (V): H 7.425 7.425 8.315 -0.890 RESID 133 (P): C 177.250 177.250 176.408 0.842 RESID 133 (P): CA 64.420 64.420 64.465 -0.045 RESID 133 (P): CB 32.260 32.260 32.048 0.212 RESID 134 (D): N 117.360 117.360 114.996 2.364 RESID 134 (D): HA 4.846 4.846 4.607 0.239 RESID 134 (D): C 175.760 175.760 175.637 0.123 RESID 134 (D): CA 53.940 53.940 52.983 0.957 RESID 134 (D): CB 41.870 41.870 39.909 1.961 RESID 134 (D): H 8.348 8.348 8.110 0.238 RESID 135 (A): N 123.540 123.540 123.754 -0.214 RESID 135 (A): HA 4.283 4.283 4.253 0.030 RESID 135 (A): C 176.200 176.200 175.604 0.596 RESID 135 (A): CA 54.270 54.270 52.256 2.014 RESID 135 (A): CB 19.890 19.890 20.227 -0.337 RESID 135 (A): H 7.338 7.338 7.351 -0.013 RESID 136 (D): N 124.730 124.730 121.048 3.682 RESID 136 (D): HA 4.669 4.669 4.921 -0.252 RESID 136 (D): C 173.480 173.480 174.927 -1.447 RESID 136 (D): CA 53.220 53.220 53.646 -0.426 RESID 136 (D): CB 42.540 42.540 44.142 -1.602 RESID 136 (D): H 8.066 8.066 7.946 0.120 RESID 137 (V): N 125.150 125.150 125.602 -0.452 RESID 137 (V): HA 5.207 5.207 4.890 0.317 RESID 137 (V): C 174.550 174.550 174.302 0.248 RESID 137 (V): CA 61.020 61.020 60.954 0.066 RESID 137 (V): CB 33.350 33.350 33.904 -0.554 RESID 137 (V): H 8.764 8.764 8.640 0.124 RESID 138 (E): N 126.880 126.880 127.118 -0.238 RESID 138 (E): HA 5.424 5.424 5.477 -0.053 RESID 138 (E): C 173.470 173.470 174.772 -1.302 RESID 138 (E): CA 55.250 55.250 54.403 0.848 RESID 138 (E): CB 36.250 36.250 33.639 2.611 RESID 138 (E): H 8.521 8.521 9.244 -0.723 RESID 139 (L): N 126.920 126.920 126.416 0.504 RESID 139 (L): HA 5.597 5.597 5.394 0.203 RESID 139 (L): C 174.620 174.620 174.952 -0.332 RESID 139 (L): CA 53.480 53.480 53.584 -0.104 RESID 139 (L): CB 46.330 46.330 46.027 0.303 RESID 139 (L): H 8.917 8.917 9.244 -0.327 RESID 140 (T): N 124.170 124.170 123.717 0.453 RESID 140 (T): HA 5.452 5.452 5.174 0.278 RESID 140 (T): C 173.350 173.350 173.126 0.224 RESID 140 (T): CA 62.520 62.520 61.949 0.571 RESID 140 (T): CB 71.080 71.080 70.558 0.522 RESID 140 (T): H 9.026 9.026 9.440 -0.414 RESID 141 (V): N 126.100 126.100 127.629 -1.529 RESID 141 (V): HA 4.803 4.803 5.400 -0.597 RESID 141 (V): C 172.450 172.450 173.996 -1.546 RESID 141 (V): CA 61.150 61.150 60.273 0.877 RESID 141 (V): CB 35.100 35.100 34.373 0.727 RESID 141 (V): H 9.670 9.670 9.454 0.216 RESID 142 (A): N 129.650 129.650 130.462 -0.812 RESID 142 (A): HA 5.301 5.301 4.957 0.344 RESID 142 (A): C 175.870 175.870 175.445 0.425 RESID 142 (A): CA 50.470 50.470 49.863 0.607 RESID 142 (A): CB 21.710 21.710 21.662 0.048 RESID 142 (A): H 8.770 8.770 9.096 -0.326 RESID 143 (F): N 120.760 120.760 118.581 2.179 RESID 143 (F): HA 4.665 4.665 5.538 -0.873 RESID 143 (F): C 174.760 174.760 173.792 0.968 RESID 143 (F): CA 56.490 56.490 54.186 2.304 RESID 143 (F): CB 41.260 41.260 41.506 -0.246 RESID 143 (F): H 9.313 9.313 8.743 0.570 RESID 144 (P): HA 4.607 4.607 4.509 0.098 RESID 144 (P): C 174.230 174.230 175.554 -1.324 RESID 144 (P): CA 63.440 63.440 62.698 0.742 RESID 144 (P): CB 30.500 30.500 29.625 0.875 RESID 145 (A): N 119.630 119.630 122.346 -2.716 RESID 145 (A): HA 4.407 4.407 4.631 -0.224 RESID 145 (A): C 174.040 174.040 175.892 -1.852 RESID 145 (A): CA 50.400 50.400 51.602 -1.202 RESID 145 (A): CB 23.810 23.810 21.088 2.722 RESID 145 (A): H 7.234 7.234 8.214 -0.980 RESID 146 (A): N 117.290 117.290 120.799 -3.509 RESID 146 (A): HA 3.677 3.677 4.727 -1.050 RESID 146 (A): C 177.360 177.360 175.169 2.191 RESID 146 (A): CA 53.220 53.220 52.153 1.067 RESID 146 (A): CB 18.670 18.670 21.077 -2.407 RESID 146 (A): H 8.190 8.190 8.177 0.013 RESID 147 (V): N 120.660 120.660 124.098 -3.438 RESID 147 (V): HA 3.971 3.971 4.388 -0.417 RESID 147 (V): C 177.840 177.840 176.278 1.562 RESID 147 (V): CA 62.520 62.520 61.661 0.859 RESID 147 (V): CB 32.600 32.600 34.050 -1.450 RESID 147 (V): H 8.153 8.153 9.046 -0.893 RESID 148 (T): N 121.820 121.820 121.775 0.045 RESID 148 (T): HA 4.250 4.250 4.569 -0.319 RESID 148 (T): C 175.570 175.570 175.262 0.308 RESID 148 (T): CA 63.110 63.110 62.962 0.149 RESID 148 (T): CB 68.780 68.780 70.058 -1.278 RESID 148 (T): H 9.060 9.060 8.700 0.360 RESID 149 (S): N 114.900 114.900 115.460 -0.560 RESID 149 (S): HA 4.604 4.604 4.783 -0.179 RESID 149 (S): C 172.740 172.740 172.109 0.631 RESID 149 (S): CA 57.670 57.670 58.563 -0.893 RESID 149 (S): CB 65.060 65.060 66.067 -1.007 RESID 149 (S): H 7.277 7.277 7.887 -0.610 RESID 150 (T): N 117.480 117.480 116.437 1.043 RESID 150 (T): HA 5.180 5.180 4.673 0.507 RESID 150 (T): C 171.280 171.280 172.968 -1.688 RESID 150 (T): CA 60.880 60.880 60.294 0.586 RESID 150 (T): CB 68.780 68.780 70.438 -1.658 RESID 150 (T): H 8.391 8.391 8.269 0.122 RESID 151 (N): N 122.630 122.630 123.488 -0.858 RESID 151 (N): HA 5.208 5.208 5.077 0.131 RESID 151 (N): C 176.840 176.840 174.053 2.787 RESID 151 (N): CA 52.370 52.370 52.112 0.258 RESID 151 (N): CB 38.760 38.760 39.929 -1.169 RESID 151 (N): H 8.258 8.258 9.058 -0.800 RESID 152 (G): N 112.460 112.460 111.129 1.331 RESID 152 (G): C 171.530 171.530 172.058 -0.528 RESID 152 (G): CA 42.610 42.610 45.482 -2.872 RESID 152 (G): H 8.936 8.936 8.023 0.913 RESID 153 (D): N 118.450 118.450 122.438 -3.988 RESID 153 (D): HA 4.641 4.641 4.859 -0.218 RESID 153 (D): C 175.820 175.820 175.436 0.384 RESID 153 (D): CA 53.480 53.480 51.709 1.771 RESID 153 (D): CB 41.800 41.800 42.308 -0.508 RESID 153 (D): H 8.152 8.152 8.175 -0.023 RESID 154 (R): N 125.660 125.660 124.656 1.004 RESID 154 (R): HA 4.671 4.671 4.121 0.550 RESID 154 (R): C 176.270 176.270 175.579 0.691 RESID 154 (R): CA 55.970 55.970 56.441 -0.470 RESID 154 (R): CB 29.290 29.290 30.249 -0.959 RESID 154 (R): H 8.461 8.461 8.133 0.328 RESID 155 (I): N 126.290 126.290 122.840 3.450 RESID 155 (I): HA 4.029 4.029 4.162 -0.133 RESID 155 (I): C 176.730 176.730 176.508 0.222 RESID 155 (I): CA 63.310 63.310 62.438 0.872 RESID 155 (I): CB 37.940 37.940 38.949 -1.009 RESID 155 (I): H 8.199 8.199 8.571 -0.372 RESID 156 (E): N 119.650 119.650 118.208 1.442 RESID 156 (E): HA 4.663 4.663 4.679 -0.016 RESID 156 (E): C 174.910 174.910 174.824 0.086 RESID 156 (E): CA 54.460 54.460 53.160 1.300 RESID 156 (E): CB 31.790 31.790 31.062 0.728 RESID 156 (E): H 8.380 8.380 7.941 0.439 RESID 157 (P): HA 4.120 4.120 4.369 -0.249 RESID 157 (P): C 177.710 177.710 176.309 1.401 RESID 157 (P): CA 66.910 66.910 64.656 2.254 RESID 157 (P): CB 31.380 31.380 31.709 -0.330 RESID 158 (E): N 112.170 112.170 113.929 -1.759 RESID 158 (E): HA 4.541 4.541 4.392 0.149 RESID 158 (E): C 174.890 174.890 174.120 0.770 RESID 158 (E): CA 57.080 57.080 55.714 1.366 RESID 158 (E): CB 30.370 30.370 30.918 -0.548 RESID 158 (E): H 8.514 8.514 8.635 -0.121 RESID 159 (V): N 118.090 118.090 119.491 -1.401 RESID 159 (V): HA 5.244 5.244 4.721 0.523 RESID 159 (V): C 174.260 174.260 173.783 0.477 RESID 159 (V): CA 61.870 61.870 60.953 0.917 RESID 159 (V): CB 35.240 35.240 35.074 0.166 RESID 159 (V): H 7.489 7.489 7.316 0.173 RESID 160 (V): N 124.000 124.000 126.704 -2.704 RESID 160 (V): HA 4.897 4.897 4.255 0.642 RESID 160 (V): C 172.900 172.900 173.202 -0.302 RESID 160 (V): CA 59.050 59.050 60.576 -1.526 RESID 160 (V): CB 35.040 35.040 35.821 -0.781 RESID 160 (V): H 9.061 9.061 8.940 0.121 RESID 161 (Q): N 124.850 124.850 121.878 2.972 RESID 161 (Q): HA 5.669 5.669 5.386 0.283 RESID 161 (Q): C 174.090 174.090 173.675 0.415 RESID 161 (Q): CA 53.870 53.870 53.841 0.029 RESID 161 (Q): CB 36.590 36.590 33.337 3.253 RESID 161 (Q): H 8.729 8.729 8.466 0.263 RESID 162 (W): N 125.290 125.290 125.384 -0.094 RESID 162 (W): HA 4.932 4.932 5.047 -0.115 RESID 162 (W): C 174.970 174.970 175.003 -0.033 RESID 162 (W): CA 58.980 58.980 55.929 3.051 RESID 162 (W): CB 33.210 33.210 32.802 0.408 RESID 162 (W): H 9.737 9.737 9.584 0.153 RESID 163 (K): N 124.450 124.450 125.541 -1.091 RESID 163 (K): HA 4.949 4.949 5.075 -0.126 RESID 163 (K): C 176.600 176.600 175.779 0.821 RESID 163 (K): CA 55.380 55.380 55.015 0.365 RESID 163 (K): CB 32.200 32.200 31.785 0.415 RESID 163 (K): H 8.607 8.607 8.612 -0.005 RESID 164 (L): N 126.720 126.720 120.771 5.949 RESID 164 (L): HA 4.412 4.412 4.808 -0.396 RESID 164 (L): C 176.240 176.240 175.482 0.758 RESID 164 (L): CA 55.710 55.710 54.182 1.528 RESID 164 (L): CB 42.070 42.070 43.302 -1.232 RESID 164 (L): H 8.421 8.421 9.012 -0.591 RESID 165 (K): N 124.100 124.100 122.977 1.123 RESID 165 (K): HA 4.567 4.567 4.895 -0.328 RESID 165 (K): C 174.700 174.700 174.584 0.116 RESID 165 (K): CA 54.140 54.140 53.218 0.923 RESID 165 (K): CB 33.070 33.070 34.202 -1.132 RESID 165 (K): H 8.478 8.478 8.495 -0.017 RESID 166 (P): HA 4.308 4.308 4.395 -0.087 RESID 166 (P): C 176.680 176.680 177.924 -1.244 RESID 166 (P): CA 63.570 63.570 62.642 0.928 RESID 166 (P): CB 32.940 32.940 32.120 0.820 RESID 167 (G): N 108.330 108.330 110.110 -1.780 RESID 167 (G): C 173.420 173.420 174.124 -0.704 RESID 167 (G): CA 46.210 46.210 45.813 0.397 RESID 167 (G): H 7.569 7.569 8.850 -1.281 RESID 168 (V): N 109.980 109.980 118.696 -8.716 RESID 168 (V): HA 4.788 4.788 4.652 0.136 RESID 168 (V): C 176.480 176.480 174.941 1.539 RESID 168 (V): CA 59.050 59.050 60.202 -1.152 RESID 168 (V): CB 37.200 37.200 34.702 2.498 RESID 168 (V): H 6.866 6.866 7.582 -0.716 RESID 169 (V): N 125.260 125.260 120.134 5.126 RESID 169 (V): HA 4.753 4.753 4.841 -0.088 RESID 169 (V): C 176.760 176.760 175.319 1.441 RESID 169 (V): CA 62.650 62.650 60.025 2.625 RESID 169 (V): CB 32.150 32.150 33.996 -1.847 RESID 169 (V): H 8.860 8.860 8.269 0.591 RESID 170 (S): N 124.570 124.570 124.041 0.529 RESID 170 (S): HA 4.986 4.986 5.004 -0.018 RESID 170 (S): C 172.580 172.580 172.764 -0.184 RESID 170 (S): CA 59.120 59.120 57.022 2.098 RESID 170 (S): CB 66.220 66.220 66.794 -0.574 RESID 170 (S): H 8.861 8.861 9.222 -0.361 RESID 171 (T): N 114.410 114.410 115.489 -1.079 RESID 171 (T): HA 4.854 4.854 4.579 0.275 RESID 171 (T): C 174.240 174.240 173.916 0.324 RESID 171 (T): CA 60.820 60.820 61.153 -0.333 RESID 171 (T): CB 71.260 71.260 69.887 1.373 RESID 171 (T): H 8.426 8.426 8.591 -0.165 RESID 172 (M): N 123.120 123.120 128.689 -5.569 RESID 172 (M): HA 4.641 4.641 4.699 -0.058 RESID 172 (M): C 174.230 174.230 173.772 0.458 RESID 172 (M): CA 55.380 55.380 54.643 0.737 RESID 172 (M): CB 35.690 35.690 34.161 1.528 RESID 172 (M): H 8.340 8.340 8.806 -0.466 RESID 173 (S): N 116.190 116.190 122.598 -6.408 RESID 173 (S): HA 5.369 5.369 5.431 -0.062 RESID 173 (S): C 174.750 174.750 172.810 1.940 RESID 173 (S): CA 56.890 56.890 57.354 -0.464 RESID 173 (S): CB 65.960 65.960 67.157 -1.197 RESID 173 (S): H 8.587 8.587 8.606 -0.019 RESID 174 (A): N 127.330 127.330 126.205 1.125 RESID 174 (A): HA 5.387 5.387 4.914 0.473 RESID 174 (A): C 174.260 174.260 174.947 -0.687 RESID 174 (A): CA 52.700 52.700 52.075 0.625 RESID 174 (A): CB 23.370 23.370 22.303 1.067 RESID 174 (A): H 9.026 9.026 9.052 -0.026 RESID 175 (Q): N 117.210 117.210 123.830 -6.620 RESID 175 (Q): HA 5.610 5.610 5.574 0.036 RESID 175 (Q): C 173.590 173.590 174.528 -0.938 RESID 175 (Q): CA 54.400 54.400 53.854 0.546 RESID 175 (Q): CB 33.200 33.200 32.330 0.870 RESID 175 (Q): H 8.379 8.379 9.092 -0.713 RESID 176 (A): N 122.060 122.060 125.105 -3.045 RESID 176 (A): HA 4.656 4.656 4.914 -0.258 RESID 176 (A): C 174.200 174.200 174.416 -0.216 RESID 176 (A): CA 51.710 51.710 51.230 0.480 RESID 176 (A): CB 24.360 24.360 22.924 1.435 RESID 176 (A): H 8.749 8.749 8.973 -0.224 RESID 177 (R): N 119.960 119.960 121.252 -1.292 RESID 177 (R): HA 5.534 5.534 4.323 1.211 RESID 177 (R): C 176.370 176.370 174.986 1.384 RESID 177 (R): CA 54.660 54.660 55.235 -0.575 RESID 177 (R): CB 32.610 32.610 30.434 2.176 RESID 177 (R): H 7.795 7.795 8.025 -0.230 RESID 178 (Y): N 121.900 121.900 123.986 -2.086 RESID 178 (Y): HA 4.692 4.692 4.722 -0.030 RESID 178 (Y): C 173.740 173.740 175.907 -2.167 RESID 178 (Y): CA 58.260 58.260 55.183 3.077 RESID 178 (Y): CB 37.850 37.850 40.572 -2.722 RESID 178 (Y): H 8.574 8.574 8.660 -0.086 RESID 179 (T): N 116.560 116.560 123.062 -6.502 RESID 179 (T): HA 3.723 3.723 4.211 -0.488 RESID 179 (T): C 173.170 173.170 173.716 -0.546 RESID 179 (T): CA 63.770 63.770 63.643 0.127 RESID 179 (T): CB 70.610 70.610 68.796 1.814 RESID 179 (T): H 8.254 8.254 8.714 -0.460 RESID 180 (D): N 125.790 125.790 127.517 -1.727 RESID 180 (D): HA 4.296 4.296 4.626 -0.330 RESID 180 (D): C 175.690 175.690 175.625 0.065 RESID 180 (D): CA 51.910 51.910 51.537 0.373 RESID 180 (D): CB 41.980 41.980 41.600 0.380 RESID 180 (D): H 8.175 8.175 8.760 -0.585 RESID 181 (P): HA 4.337 4.337 4.330 0.007 RESID 181 (P): C 177.880 177.880 177.415 0.465 RESID 181 (P): CA 64.490 64.490 63.864 0.626 RESID 181 (P): CB 32.220 32.220 32.372 -0.152 RESID 182 (N): N 117.380 117.380 114.540 2.840 RESID 182 (N): HA 4.651 4.651 4.590 0.061 RESID 182 (N): C 175.950 175.950 175.000 0.950 RESID 182 (N): CA 54.590 54.590 53.447 1.143 RESID 182 (N): CB 39.030 39.030 38.932 0.098 RESID 182 (N): H 8.539 8.539 8.223 0.316 RESID 183 (T): N 112.320 112.320 112.747 -0.427 RESID 183 (T): HA 4.313 4.313 3.931 0.382 RESID 183 (T): C 174.800 174.800 173.580 1.220 RESID 183 (T): CA 62.520 62.520 62.847 -0.327 RESID 183 (T): CB 70.020 70.020 68.261 1.759 RESID 183 (T): H 7.733 7.733 8.559 -0.826 RESID 184 (R): N 123.680 123.680 124.216 -0.536 RESID 184 (R): HA 4.378 4.378 4.645 -0.267 RESID 184 (R): H 7.902 7.902 8.972 -1.070 N HA C CA CB H RESID 17 (E): 0.371 0.087 1.274 0.804 1.377 0.081 RESID 18 (N): -1.055 0.087 0.244 -0.030 0.254 -0.053 RESID 19 (L): -3.110 -0.191 1.728 1.004 -1.316 -0.062 RESID 20 (Y): -3.426 -0.117 -0.350 -1.376 -0.246 -0.237 RESID 21 (F): 8.199 -0.339 1.129 2.236 -0.600 0.736 RESID 22 (Q): -2.413 -0.113 0.969 0.054 0.892 -0.597 RESID 23 (G): -3.866 ----- 0.317 -0.345 ----- -0.484 RESID 26 (L): ----- -0.498 -0.013 3.083 1.427 ----- RESID 27 (R): 5.071 -0.069 -1.552 0.494 2.304 0.074 RESID 28 (V): 1.426 0.121 0.780 -0.325 1.786 0.600 RESID 29 (R): -3.192 -0.095 0.377 0.001 0.570 -0.474 RESID 30 (A): -4.918 0.224 -0.150 0.289 1.859 -0.388 RESID 31 (S): -1.612 0.002 0.422 0.161 0.700 -0.040 RESID 32 (I): -2.631 0.517 1.232 -0.138 -0.395 -0.400 RESID 33 (T): 1.983 -0.434 -0.336 0.128 -0.062 0.651 RESID 34 (I): 0.445 -0.213 1.799 1.673 -0.273 -0.442 RESID 35 (S): 1.910 -0.023 -0.320 1.670 -0.023 0.352 RESID 36 (P): ----- ----- -1.071 0.649 0.295 ----- RESID 37 (D): -4.930 0.152 -2.305 -0.462 -0.562 0.084 RESID 38 (D): -0.356 -0.313 -1.500 0.451 -3.370 0.517 RESID 39 (L): -1.139 -0.282 3.145 -0.507 0.295 -0.207 RESID 40 (V): -1.861 0.177 -0.086 0.797 -0.386 1.001 RESID 41 (S): 3.603 0.124 -1.402 -0.112 0.374 -0.192 RESID 42 (G): 2.509 ----- 0.165 1.602 ----- -0.568 RESID 43 (E): 0.083 -0.060 0.321 -0.263 0.652 -0.333 RESID 44 (I): -0.285 0.362 -0.500 -0.415 3.241 0.153 RESID 45 (I): -1.960 -0.293 -0.082 1.083 1.914 -0.127 RESID 46 (A): -1.944 -0.341 -1.764 0.888 -0.359 -0.600 RESID 47 (A): -1.446 0.395 -1.320 0.706 2.508 -0.017 RESID 48 (A): -6.071 0.420 -2.289 1.546 0.872 0.510 RESID 53 (S): ----- ----- -0.011 1.155 0.275 ----- RESID 54 (K): 1.152 -0.002 -0.084 -0.293 -0.290 0.297 RESID 55 (D): 0.334 -0.109 0.241 -0.106 0.727 -0.258 RESID 56 (T): -4.747 -0.135 2.538 0.362 -0.282 0.324 RESID 57 (G): 0.193 ----- -0.488 0.789 ----- 1.189 RESID 58 (P): ----- -0.296 -1.122 1.123 0.275 ----- RESID 59 (A): 2.304 0.069 -0.059 -0.480 1.648 0.317 RESID 60 (L): -1.868 0.355 -1.377 -0.848 -0.255 -0.170 RESID 61 (D): -6.467 -0.180 1.651 0.095 0.122 -1.060 RESID 62 (G): -1.945 ----- 0.308 0.247 ----- 0.869 RESID 63 (D): -1.408 -0.052 0.499 0.859 1.774 -0.129 RESID 64 (V): -6.054 -0.147 0.770 -0.229 -0.112 0.420 RESID 65 (P): ----- 0.198 ----- ----- ----- ----- RESID 66 (F): -0.569 0.367 ----- ----- ----- -1.506 RESID 67 (S): -1.843 0.008 -1.108 1.204 ----- -0.386 RESID 68 (Q): 1.154 0.131 0.171 0.246 -0.775 0.666 RESID 69 (K): 1.370 0.041 0.057 1.698 0.114 0.147 RESID 70 (V): -2.567 0.114 -0.635 1.047 1.802 -0.152 RESID 71 (A): -3.399 0.047 0.945 0.871 0.188 -0.247 RESID 72 (V): 1.430 0.172 0.020 -0.027 0.572 0.375 RESID 73 (S): -0.186 0.085 0.809 0.470 0.119 0.303 RESID 74 (N): 0.097 0.102 -0.208 1.272 -0.167 0.186 RESID 75 (Y): 1.596 -0.111 -0.181 -0.505 1.485 -0.761 RESID 76 (D): -0.898 -0.207 0.453 0.255 -0.591 -0.201 RESID 77 (S): -4.163 -0.250 1.185 0.948 0.904 -0.886 RESID 78 (D): -0.348 -0.106 -1.238 0.751 -0.602 0.151 RESID 79 (G): 1.475 ----- 0.576 0.196 ----- 0.513 RESID 80 (Y): -0.811 -0.494 0.682 0.243 -0.120 0.442 RESID 81 (V): -1.322 -0.176 0.201 -0.082 1.137 -0.006 RESID 82 (G): -2.873 ----- 2.051 1.348 ----- -0.704 RESID 83 (S): 7.436 0.015 -2.637 1.873 2.139 0.549 RESID 84 (Q): -0.596 -0.154 -0.450 -0.264 -0.545 -0.040 RESID 85 (A): -2.249 0.505 0.390 -0.337 2.154 0.281 RESID 86 (V): -5.974 0.182 0.542 -0.249 1.819 -0.416 RESID 87 (F): -2.905 0.148 0.612 -0.156 0.178 -0.674 RESID 88 (S): -3.522 0.207 -0.964 -0.637 -0.354 -0.416 RESID 89 (D): 0.015 -0.274 1.224 0.440 -1.360 -0.217 RESID 90 (L): 5.005 -0.604 0.724 2.064 -1.484 1.232 RESID 91 (T): -2.655 -0.393 0.581 1.531 -0.412 0.074 RESID 92 (F): -5.466 0.197 2.272 -3.895 -3.295 0.786 RESID 93 (A): -0.821 0.237 1.193 -0.110 0.755 -0.682 RESID 94 (E): 0.547 -0.067 -0.710 0.611 1.050 -0.261 RESID 95 (L): -4.082 -0.163 1.880 0.164 ----- -0.196 RESID 96 (P): ----- ----- 1.103 0.424 0.569 ----- RESID 97 (Q): -3.699 0.073 -0.631 -1.136 0.150 0.290 RESID 98 (L): 4.344 -0.610 0.381 0.413 1.315 -0.017 RESID 99 (A): -3.120 -0.248 -2.127 0.089 0.419 -0.231 RESID 100 (N): -5.230 -0.010 -0.942 -2.239 0.271 -0.116 RESID 101 (M): -4.398 -0.296 -2.682 0.425 2.527 -0.131 RESID 102 (N): -3.195 0.405 -3.095 -2.650 4.703 -1.134 RESID 103 (S): ----- ----- -0.484 0.006 0.576 ----- RESID 104 (D): -1.680 0.225 -0.637 0.544 0.499 0.843 RESID 105 (A): 1.621 -0.074 -1.259 -0.709 -0.741 0.092 RESID 106 (A): -0.787 -0.355 0.265 2.203 -1.098 -0.388 RESID 107 (G): -1.825 ----- 0.581 0.385 ----- -0.133 RESID 108 (V): 7.115 0.119 0.781 2.652 -1.168 0.579 RESID 109 (N): 5.164 0.136 -1.016 0.715 2.505 0.182 RESID 110 (L): -0.910 0.326 -2.033 0.624 1.052 -0.522 RESID 111 (S): -1.751 -0.001 0.534 -0.200 0.431 -0.148 RESID 112 (L): 1.095 -0.232 0.061 -1.284 1.409 0.063 RESID 113 (R): -4.728 -0.089 -0.951 0.382 -0.774 -0.612 RESID 114 (R): 2.609 0.396 0.087 -1.097 1.253 0.210 RESID 115 (N): 4.318 0.046 0.093 0.031 0.047 0.454 RESID 116 (G): 1.722 ----- ----- ----- ----- 0.513 RESID 117 (N): 3.406 -0.360 -2.306 0.565 -1.411 0.556 RESID 118 (I): 3.129 0.212 0.921 0.186 -0.004 -0.307 RESID 119 (V): 4.245 0.031 -0.804 1.461 0.901 0.114 RESID 120 (I): 3.214 -0.354 1.139 1.948 1.604 -0.219 RESID 121 (L): 3.799 0.062 0.763 0.675 0.245 0.410 RESID 122 (E): 0.342 -0.187 0.443 0.336 -0.391 -0.536 RESID 123 (G): -0.826 ----- 0.101 -0.114 ----- 0.056 RESID 124 (R): 4.064 0.010 -0.296 0.566 -1.440 0.803 RESID 125 (A): -1.147 0.093 -0.729 0.210 0.891 -0.320 RESID 126 (D): -4.763 -0.134 0.501 -0.092 -1.724 -0.199 RESID 127 (L): -1.720 -0.092 1.861 1.281 -2.216 -0.382 RESID 128 (T): 2.773 -0.756 -0.822 1.503 0.763 0.420 RESID 129 (S): -3.046 0.115 -1.294 -1.736 1.020 0.235 RESID 130 (V): 3.700 0.528 -1.853 -2.645 1.349 -0.890 RESID 133 (P): ----- ----- 0.842 -0.045 0.212 ----- RESID 134 (D): 2.364 0.239 0.123 0.957 1.961 0.238 RESID 135 (A): -0.214 0.030 0.596 2.014 -0.337 -0.013 RESID 136 (D): 3.682 -0.252 -1.447 -0.426 -1.602 0.120 RESID 137 (V): -0.452 0.317 0.248 0.066 -0.554 0.124 RESID 138 (E): -0.238 -0.053 -1.302 0.848 2.611 -0.723 RESID 139 (L): 0.504 0.203 -0.332 -0.104 0.303 -0.327 RESID 140 (T): 0.453 0.278 0.224 0.571 0.522 -0.414 RESID 141 (V): -1.529 -0.597 -1.546 0.877 0.727 0.216 RESID 142 (A): -0.812 0.344 0.425 0.607 0.048 -0.326 RESID 143 (F): 2.179 -0.873 0.968 2.304 -0.246 0.570 RESID 144 (P): ----- 0.098 -1.324 0.742 0.875 ----- RESID 145 (A): -2.716 -0.224 -1.852 -1.202 2.722 -0.980 RESID 146 (A): -3.509 -1.050 2.191 1.067 -2.407 0.013 RESID 147 (V): -3.438 -0.417 1.562 0.859 -1.450 -0.893 RESID 148 (T): 0.045 -0.319 0.308 0.149 -1.278 0.360 RESID 149 (S): -0.560 -0.179 0.631 -0.893 -1.007 -0.610 RESID 150 (T): 1.043 0.507 -1.688 0.586 -1.658 0.122 RESID 151 (N): -0.858 0.131 2.787 0.258 -1.169 -0.800 RESID 152 (G): 1.331 ----- -0.528 -2.872 ----- 0.913 RESID 153 (D): -3.988 -0.218 0.384 1.771 -0.508 -0.023 RESID 154 (R): 1.004 0.550 0.691 -0.470 -0.959 0.328 RESID 155 (I): 3.450 -0.133 0.222 0.872 -1.009 -0.372 RESID 156 (E): 1.442 -0.016 0.086 1.300 0.728 0.439 RESID 157 (P): ----- -0.249 1.401 2.254 -0.330 ----- RESID 158 (E): -1.759 0.149 0.770 1.366 -0.548 -0.121 RESID 159 (V): -1.401 0.523 0.477 0.917 0.166 0.173 RESID 160 (V): -2.704 0.642 -0.302 -1.526 -0.781 0.121 RESID 161 (Q): 2.972 0.283 0.415 0.029 3.253 0.263 RESID 162 (W): -0.094 -0.115 -0.033 3.051 0.408 0.153 RESID 163 (K): -1.091 -0.126 0.821 0.365 0.415 -0.005 RESID 164 (L): 5.949 -0.396 0.758 1.528 -1.232 -0.591 RESID 165 (K): 1.123 -0.328 0.116 0.923 -1.132 -0.017 RESID 166 (P): ----- -0.087 -1.244 0.928 0.820 ----- RESID 167 (G): -1.780 ----- -0.704 0.397 ----- -1.281 RESID 168 (V): -8.716 0.136 1.539 -1.152 2.498 -0.716 RESID 169 (V): 5.126 -0.088 1.441 2.625 -1.847 0.591 RESID 170 (S): 0.529 -0.018 -0.184 2.098 -0.574 -0.361 RESID 171 (T): -1.079 0.275 0.324 -0.333 1.373 -0.165 RESID 172 (M): -5.569 -0.058 0.458 0.737 1.528 -0.466 RESID 173 (S): -6.408 -0.062 1.940 -0.464 -1.197 -0.019 RESID 174 (A): 1.125 0.473 -0.687 0.625 1.067 -0.026 RESID 175 (Q): -6.620 0.036 -0.938 0.546 0.870 -0.713 RESID 176 (A): -3.045 -0.258 -0.216 0.480 1.435 -0.224 RESID 177 (R): -1.292 1.211 1.384 -0.575 2.176 -0.230 RESID 178 (Y): -2.086 -0.030 -2.167 3.077 -2.722 -0.086 RESID 179 (T): -6.502 -0.488 -0.546 0.127 1.814 -0.460 RESID 180 (D): -1.727 -0.330 0.065 0.373 0.380 -0.585 RESID 181 (P): ----- 0.007 0.465 0.626 -0.152 ----- RESID 182 (N): 2.840 0.061 0.950 1.143 0.098 0.316 RESID 183 (T): -0.427 0.382 1.220 -0.327 1.759 -0.826 RESID 184 (R): -0.536 -0.267 ----- ----- ----- -1.070 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 149 Average Difference: 0.583 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 167 Average Difference: 0.012 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 157 Average Difference: -0.046 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 157 Average Difference: -0.403 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 145 Average Difference: -0.285 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 149 Average Difference: 0.065 +/- 0.499 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 119.622 0.828 RESID 16 (R): HA 4.257 4.257 4.603 -0.346 RESID 16 (R): C 176.490 176.490 175.674 0.816 RESID 16 (R): CA 56.460 56.460 56.005 0.455 RESID 16 (R): CB 30.980 30.980 30.601 0.379 RESID 16 (R): H 8.246 8.246 8.351 -0.105 RESID 17 (E): N 121.190 121.190 118.848 2.342 RESID 17 (E): HA 4.178 4.178 4.341 -0.163 RESID 17 (E): C 176.230 176.230 176.186 0.044 RESID 17 (E): CA 57.270 57.270 55.896 1.374 RESID 17 (E): CB 30.180 30.180 29.069 1.111 RESID 17 (E): H 8.598 8.598 8.204 0.394 RESID 18 (N): N 119.050 119.050 119.731 -0.681 RESID 18 (N): HA 4.613 4.613 4.527 0.086 RESID 18 (N): C 174.970 174.970 174.807 0.163 RESID 18 (N): CA 53.410 53.410 53.106 0.304 RESID 18 (N): CB 39.000 39.000 37.821 1.179 RESID 18 (N): H 8.347 8.347 8.078 0.269 RESID 19 (L): N 122.080 122.080 125.819 -3.739 RESID 19 (L): HA 4.180 4.180 4.566 -0.386 RESID 19 (L): C 176.930 176.930 175.485 1.445 RESID 19 (L): CA 55.570 55.570 55.766 -0.196 RESID 19 (L): CB 42.620 42.620 43.740 -1.120 RESID 19 (L): H 8.022 8.022 7.374 0.648 RESID 20 (Y): N 119.750 119.750 126.211 -6.461 RESID 20 (Y): HA 4.490 4.490 4.367 0.123 RESID 20 (Y): C 175.560 175.560 175.863 -0.303 RESID 20 (Y): CA 57.950 57.950 57.508 0.442 RESID 20 (Y): CB 38.850 38.850 36.543 2.307 RESID 20 (Y): H 8.005 8.005 8.640 -0.635 RESID 21 (F): N 121.300 121.300 121.031 0.269 RESID 21 (F): HA 4.537 4.537 4.590 -0.053 RESID 21 (F): C 175.350 175.350 175.549 -0.199 RESID 21 (F): CA 58.210 58.210 57.844 0.366 RESID 21 (F): CB 39.940 39.940 39.084 0.856 RESID 21 (F): H 8.118 8.118 7.545 0.573 RESID 22 (Q): N 122.100 122.100 119.678 2.422 RESID 22 (Q): HA 4.257 4.257 4.524 -0.268 RESID 22 (Q): C 175.760 175.760 176.105 -0.345 RESID 22 (Q): CA 56.020 56.020 54.538 1.482 RESID 22 (Q): CB 29.750 29.750 29.508 0.242 RESID 22 (Q): H 8.202 8.202 7.159 1.043 RESID 23 (G): N 108.260 108.260 111.973 -3.713 RESID 23 (G): C 173.340 173.340 173.808 -0.468 RESID 23 (G): CA 45.340 45.340 44.364 0.976 RESID 23 (G): H 7.529 7.529 8.611 -1.082 RESID 26 (L): HA 4.882 4.882 4.502 0.380 RESID 26 (L): C 175.590 175.590 175.633 -0.043 RESID 26 (L): CA 55.430 55.430 54.500 0.930 RESID 26 (L): CB 46.040 46.040 41.358 4.682 RESID 27 (R): N 127.470 127.470 124.174 3.296 RESID 27 (R): HA 5.102 5.102 5.236 -0.134 RESID 27 (R): C 173.540 173.540 174.665 -1.125 RESID 27 (R): CA 55.200 55.200 53.872 1.328 RESID 27 (R): CB 34.210 34.210 32.141 2.070 RESID 27 (R): H 9.050 9.050 8.960 0.090 RESID 28 (V): N 126.200 126.200 118.563 7.637 RESID 28 (V): HA 5.181 5.181 4.972 0.209 RESID 28 (V): C 175.070 175.070 174.282 0.788 RESID 28 (V): CA 60.420 60.420 60.628 -0.208 RESID 28 (V): CB 34.950 34.950 33.538 1.411 RESID 28 (V): H 9.256 9.256 8.957 0.299 RESID 29 (R): N 125.660 125.660 127.370 -1.710 RESID 29 (R): HA 5.261 5.261 5.500 -0.239 RESID 29 (R): C 174.450 174.450 174.700 -0.250 RESID 29 (R): CA 54.090 54.090 53.968 0.122 RESID 29 (R): CB 34.140 34.140 33.463 0.677 RESID 29 (R): H 8.896 8.896 9.274 -0.378 RESID 30 (A): N 126.340 126.340 129.694 -3.354 RESID 30 (A): HA 5.469 5.469 4.842 0.627 RESID 30 (A): C 175.320 175.320 175.607 -0.287 RESID 30 (A): CA 50.510 50.510 50.552 -0.042 RESID 30 (A): CB 22.710 22.710 20.712 1.998 RESID 30 (A): H 8.904 8.904 9.294 -0.390 RESID 31 (S): N 119.770 119.770 121.217 -1.447 RESID 31 (S): HA 5.623 5.623 5.876 -0.253 RESID 31 (S): C 173.740 173.740 173.470 0.270 RESID 31 (S): CA 56.240 56.240 56.667 -0.427 RESID 31 (S): CB 64.840 64.840 64.360 0.480 RESID 31 (S): H 8.985 8.985 9.176 -0.191 RESID 32 (I): N 121.310 121.310 122.878 -1.568 RESID 32 (I): HA 5.247 5.247 4.593 0.654 RESID 32 (I): C 174.970 174.970 173.730 1.240 RESID 32 (I): CA 59.510 59.510 60.144 -0.634 RESID 32 (I): CB 41.850 41.850 41.493 0.357 RESID 32 (I): H 8.936 8.936 9.354 -0.418 RESID 33 (T): N 122.930 122.930 121.660 1.270 RESID 33 (T): HA 4.881 4.881 5.410 -0.529 RESID 33 (T): C 172.590 172.590 172.969 -0.379 RESID 33 (T): CA 61.930 61.930 61.580 0.350 RESID 33 (T): CB 71.130 71.130 70.877 0.253 RESID 33 (T): H 9.679 9.679 8.972 0.707 RESID 34 (I): N 128.720 128.720 128.523 0.197 RESID 34 (I): HA 4.615 4.615 4.891 -0.276 RESID 34 (I): C 175.170 175.170 173.780 1.390 RESID 34 (I): CA 60.680 60.680 58.783 1.897 RESID 34 (I): CB 40.430 40.430 40.596 -0.166 RESID 34 (I): H 8.644 8.644 9.055 -0.411 RESID 35 (S): N 125.340 125.340 125.148 0.192 RESID 35 (S): HA 4.897 4.897 4.853 0.044 RESID 35 (S): C 173.700 173.700 173.315 0.385 RESID 35 (S): CA 56.370 56.370 56.928 -0.558 RESID 35 (S): CB 64.510 64.510 62.893 1.617 RESID 35 (S): H 9.413 9.413 9.060 0.353 RESID 36 (P): C 175.420 175.420 176.417 -0.997 RESID 36 (P): CA 64.680 64.680 64.451 0.229 RESID 36 (P): CB 31.770 31.770 31.815 -0.045 RESID 37 (D): N 114.040 114.040 116.832 -2.792 RESID 37 (D): HA 4.642 4.642 4.523 0.119 RESID 37 (D): C 173.770 173.770 176.499 -2.729 RESID 37 (D): CA 53.490 53.490 53.884 -0.394 RESID 37 (D): CB 40.490 40.490 40.779 -0.289 RESID 37 (D): H 7.679 7.679 8.218 -0.539 RESID 38 (D): N 116.030 116.030 116.562 -0.532 RESID 38 (D): HA 3.969 3.969 4.245 -0.276 RESID 38 (D): C 172.640 172.640 173.991 -1.351 RESID 38 (D): CA 55.550 55.550 55.043 0.507 RESID 38 (D): CB 36.360 36.360 39.781 -3.421 RESID 38 (D): H 8.368 8.368 7.890 0.478 RESID 39 (L): N 113.820 113.820 118.846 -5.026 RESID 39 (L): HA 5.232 5.232 5.338 -0.106 RESID 39 (L): C 177.910 177.910 174.657 3.253 RESID 39 (L): CA 52.750 52.750 53.575 -0.825 RESID 39 (L): CB 45.250 45.250 44.449 0.801 RESID 39 (L): H 7.086 7.086 7.262 -0.176 RESID 40 (V): N 122.460 122.460 127.804 -5.344 RESID 40 (V): HA 5.035 5.035 4.622 0.413 RESID 40 (V): C 175.160 175.160 175.169 -0.009 RESID 40 (V): CA 62.090 62.090 60.623 1.467 RESID 40 (V): CB 34.410 34.410 33.519 0.891 RESID 40 (V): H 10.020 10.020 9.255 0.765 RESID 41 (S): N 121.400 121.400 119.117 2.283 RESID 41 (S): HA 5.077 5.077 4.743 0.334 RESID 41 (S): C 171.710 171.710 172.808 -1.098 RESID 41 (S): CA 56.500 56.500 56.679 -0.179 RESID 41 (S): CB 66.850 66.850 66.057 0.793 RESID 41 (S): H 8.858 8.858 9.082 -0.224 RESID 42 (G): N 108.790 108.790 105.665 3.125 RESID 42 (G): C 170.990 170.990 170.885 0.105 RESID 42 (G): CA 47.100 47.100 45.455 1.645 RESID 42 (G): H 7.738 7.738 8.163 -0.425 RESID 43 (E): N 117.740 117.740 116.960 0.780 RESID 43 (E): HA 5.418 5.418 5.529 -0.111 RESID 43 (E): C 175.080 175.080 174.645 0.435 RESID 43 (E): CA 54.470 54.470 54.928 -0.458 RESID 43 (E): CB 34.550 34.550 33.900 0.650 RESID 43 (E): H 8.506 8.506 8.993 -0.487 RESID 44 (I): N 122.500 122.500 123.989 -1.489 RESID 44 (I): HA 5.020 5.020 4.927 0.093 RESID 44 (I): C 174.100 174.100 174.688 -0.588 RESID 44 (I): CA 59.930 59.930 60.146 -0.216 RESID 44 (I): CB 43.270 43.270 40.103 3.167 RESID 44 (I): H 9.355 9.355 9.237 0.118 RESID 45 (I): N 126.970 126.970 129.553 -2.583 RESID 45 (I): HA 4.211 4.211 4.570 -0.359 RESID 45 (I): C 173.920 173.920 173.868 0.052 RESID 45 (I): CA 60.690 60.690 59.464 1.226 RESID 45 (I): CB 41.580 41.580 39.953 1.627 RESID 45 (I): H 9.053 9.053 9.239 -0.186 RESID 46 (A): N 128.540 128.540 130.385 -1.845 RESID 46 (A): HA 4.950 4.950 5.142 -0.192 RESID 46 (A): C 173.270 173.270 175.338 -2.068 RESID 46 (A): CA 50.840 50.840 49.752 1.088 RESID 46 (A): CB 21.020 21.020 21.433 -0.413 RESID 46 (A): H 8.611 8.611 9.127 -0.516 RESID 47 (A): N 124.920 124.920 126.129 -1.209 RESID 47 (A): HA 5.210 5.210 4.830 0.380 RESID 47 (A): C 173.720 173.720 174.659 -0.939 RESID 47 (A): CA 51.160 51.160 51.254 -0.094 RESID 47 (A): CB 24.340 24.340 21.656 2.684 RESID 47 (A): H 9.068 9.068 9.082 -0.014 RESID 48 (A): N 120.770 120.770 126.802 -6.032 RESID 48 (A): HA 5.609 5.609 4.821 0.788 RESID 48 (A): C 173.850 173.850 176.659 -2.809 RESID 48 (A): CA 51.160 51.160 50.252 0.908 RESID 48 (A): CB 23.920 23.920 22.795 1.125 RESID 48 (A): H 9.460 9.460 8.860 0.600 RESID 53 (S): C 174.960 174.960 175.322 -0.362 RESID 53 (S): CA 61.450 61.450 60.453 0.997 RESID 53 (S): CB 63.490 63.490 62.864 0.626 RESID 54 (K): N 120.010 120.010 119.817 0.193 RESID 54 (K): HA 4.434 4.434 4.229 0.205 RESID 54 (K): C 176.020 176.020 176.928 -0.908 RESID 54 (K): CA 55.670 55.670 57.133 -1.463 RESID 54 (K): CB 32.790 32.790 32.747 0.043 RESID 54 (K): H 8.065 8.065 7.788 0.277 RESID 55 (D): N 121.500 121.500 120.465 1.035 RESID 55 (D): HA 4.570 4.570 4.780 -0.210 RESID 55 (D): C 176.210 176.210 175.470 0.740 RESID 55 (D): CA 54.590 54.590 54.285 0.305 RESID 55 (D): CB 42.120 42.120 41.576 0.544 RESID 55 (D): H 7.342 7.342 7.645 -0.303 RESID 56 (T): N 115.620 115.620 120.277 -4.657 RESID 56 (T): HA 4.351 4.351 4.459 -0.108 RESID 56 (T): C 175.850 175.850 174.026 1.824 RESID 56 (T): CA 61.770 61.770 60.928 0.841 RESID 56 (T): CB 69.370 69.370 70.268 -0.898 RESID 56 (T): H 8.279 8.279 8.353 -0.074 RESID 57 (G): N 109.740 109.740 111.145 -1.405 RESID 57 (G): C 171.580 171.580 171.872 -0.292 RESID 57 (G): CA 45.570 45.570 45.287 0.283 RESID 57 (G): H 8.392 8.392 7.577 0.815 RESID 58 (P): HA 4.242 4.242 4.623 -0.381 RESID 58 (P): C 175.250 175.250 175.591 -0.341 RESID 58 (P): CA 63.580 63.580 62.228 1.352 RESID 58 (P): CB 32.650 32.650 32.947 -0.297 RESID 59 (A): N 125.720 125.720 123.146 2.574 RESID 59 (A): HA 4.551 4.551 4.662 -0.111 RESID 59 (A): C 177.290 177.290 177.002 0.288 RESID 59 (A): CA 50.910 50.910 50.837 0.073 RESID 59 (A): CB 21.770 21.770 21.600 0.170 RESID 59 (A): H 8.519 8.519 8.152 0.367 RESID 60 (L): N 121.740 121.740 122.868 -1.128 RESID 60 (L): HA 4.784 4.784 4.222 0.562 RESID 60 (L): C 175.420 175.420 177.189 -1.769 RESID 60 (L): CA 53.280 53.280 54.830 -1.550 RESID 60 (L): CB 42.590 42.590 42.669 -0.079 RESID 60 (L): H 8.363 8.363 8.387 -0.024 RESID 61 (D): N 117.480 117.480 122.676 -5.196 RESID 61 (D): HA 4.559 4.559 4.628 -0.069 RESID 61 (D): C 177.190 177.190 175.344 1.846 RESID 61 (D): CA 53.890 53.890 54.234 -0.344 RESID 61 (D): CB 41.170 41.170 40.533 0.637 RESID 61 (D): H 7.758 7.758 8.811 -1.053 RESID 62 (G): N 109.820 109.820 110.104 -0.284 RESID 62 (G): C 173.360 173.360 173.119 0.241 RESID 62 (G): CA 45.130 45.130 44.805 0.325 RESID 62 (G): H 8.656 8.656 7.617 1.039 RESID 63 (D): N 121.160 121.160 124.430 -3.270 RESID 63 (D): HA 4.502 4.502 4.675 -0.173 RESID 63 (D): C 176.020 176.020 175.148 0.872 RESID 63 (D): CA 55.100 55.100 53.900 1.200 RESID 63 (D): CB 41.720 41.720 42.296 -0.576 RESID 63 (D): H 8.099 8.099 8.273 -0.174 RESID 64 (V): N 114.530 114.530 120.778 -6.248 RESID 64 (V): HA 4.441 4.441 4.513 -0.072 RESID 64 (V): C 175.410 175.410 174.320 1.090 RESID 64 (V): CA 57.510 57.510 57.715 -0.206 RESID 64 (V): CB 33.800 33.800 33.963 -0.163 RESID 64 (V): H 7.721 7.721 7.561 0.160 RESID 65 (P): HA 4.475 4.475 4.409 0.066 RESID 66 (F): N 113.770 113.770 114.659 -0.889 RESID 66 (F): HA 5.285 5.285 5.002 0.283 RESID 66 (F): H 5.717 5.717 7.179 -1.462 RESID 67 (S): N 116.550 116.550 118.136 -1.586 RESID 67 (S): HA 4.037 4.037 4.074 -0.037 RESID 67 (S): C 175.300 175.300 176.328 -1.028 RESID 67 (S): CA 63.030 63.030 61.649 1.381 RESID 67 (S): H 7.521 7.521 8.138 -0.617 RESID 68 (Q): N 120.360 120.360 118.474 1.886 RESID 68 (Q): HA 4.421 4.421 4.237 0.184 RESID 68 (Q): C 177.110 177.110 176.615 0.495 RESID 68 (Q): CA 58.130 58.130 57.874 0.256 RESID 68 (Q): CB 27.340 27.340 27.972 -0.632 RESID 68 (Q): H 9.197 9.197 8.568 0.629 RESID 69 (K): N 118.620 118.620 116.827 1.793 RESID 69 (K): HA 4.598 4.598 4.541 0.057 RESID 69 (K): C 175.180 175.180 175.117 0.063 RESID 69 (K): CA 57.480 57.480 55.901 1.579 RESID 69 (K): CB 34.170 34.170 34.271 -0.101 RESID 69 (K): H 8.465 8.465 8.197 0.268 RESID 70 (V): N 117.230 117.230 120.106 -2.876 RESID 70 (V): HA 4.979 4.979 4.744 0.235 RESID 70 (V): C 173.500 173.500 174.095 -0.595 RESID 70 (V): CA 60.820 60.820 60.099 0.721 RESID 70 (V): CB 35.320 35.320 34.380 0.940 RESID 70 (V): H 7.585 7.585 7.631 -0.046 RESID 71 (A): N 129.280 129.280 133.437 -4.157 RESID 71 (A): HA 4.936 4.936 4.711 0.225 RESID 71 (A): C 177.020 177.020 175.969 1.051 RESID 71 (A): CA 51.320 51.320 50.781 0.539 RESID 71 (A): CB 21.190 21.190 19.349 1.841 RESID 71 (A): H 9.009 9.009 9.310 -0.301 RESID 72 (V): N 127.330 127.330 127.152 0.178 RESID 72 (V): HA 5.163 5.163 5.067 0.096 RESID 72 (V): C 175.860 175.860 175.997 -0.137 RESID 72 (V): CA 61.880 61.880 62.299 -0.419 RESID 72 (V): CB 33.630 33.630 32.801 0.829 RESID 72 (V): H 9.082 9.082 8.292 0.790 RESID 73 (S): N 122.040 122.040 122.871 -0.831 RESID 73 (S): HA 4.951 4.951 4.888 0.063 RESID 73 (S): C 173.460 173.460 172.653 0.807 RESID 73 (S): CA 57.220 57.220 56.911 0.309 RESID 73 (S): CB 66.700 66.700 66.663 0.037 RESID 73 (S): H 9.520 9.520 9.223 0.297 RESID 74 (N): N 119.030 119.030 118.533 0.497 RESID 74 (N): HA 5.005 5.005 5.196 -0.191 RESID 74 (N): C 174.040 174.040 174.372 -0.332 RESID 74 (N): CA 54.590 54.590 53.054 1.536 RESID 74 (N): CB 39.580 39.580 39.846 -0.266 RESID 74 (N): H 8.713 8.713 8.501 0.212 RESID 75 (Y): N 124.580 124.580 121.453 3.127 RESID 75 (Y): HA 4.582 4.582 4.622 -0.040 RESID 75 (Y): C 173.570 173.570 173.657 -0.087 RESID 75 (Y): CA 57.480 57.480 57.694 -0.214 RESID 75 (Y): CB 42.490 42.490 41.203 1.287 RESID 75 (Y): H 8.409 8.409 9.182 -0.773 RESID 76 (D): N 128.860 128.860 129.985 -1.125 RESID 76 (D): HA 5.093 5.093 5.340 -0.247 RESID 76 (D): C 174.750 174.750 174.329 0.421 RESID 76 (D): CA 53.420 53.420 53.276 0.144 RESID 76 (D): CB 41.880 41.880 42.347 -0.467 RESID 76 (D): H 8.057 8.057 8.283 -0.226 RESID 77 (S): N 117.800 117.800 121.762 -3.962 RESID 77 (S): HA 4.373 4.373 4.588 -0.215 RESID 77 (S): C 174.680 174.680 173.404 1.276 RESID 77 (S): CA 58.980 58.980 58.041 0.939 RESID 77 (S): CB 65.220 65.220 64.199 1.021 RESID 77 (S): H 7.594 7.594 8.491 -0.897 RESID 78 (D): N 123.410 123.410 122.481 0.929 RESID 78 (D): HA 4.347 4.347 4.432 -0.085 RESID 78 (D): C 174.720 174.720 175.952 -1.232 RESID 78 (D): CA 55.970 55.970 55.255 0.715 RESID 78 (D): CB 40.190 40.190 40.817 -0.627 RESID 78 (D): H 9.089 9.089 8.885 0.204 RESID 79 (G): N 105.240 105.240 103.261 1.979 RESID 79 (G): C 173.930 173.930 173.440 0.490 RESID 79 (G): CA 45.420 45.420 45.124 0.296 RESID 79 (G): H 8.631 8.631 8.105 0.525 RESID 80 (Y): N 118.850 118.850 119.973 -1.123 RESID 80 (Y): HA 4.408 4.408 4.637 -0.229 RESID 80 (Y): C 175.200 175.200 174.882 0.318 RESID 80 (Y): CA 58.260 58.260 58.300 -0.040 RESID 80 (Y): CB 40.730 40.730 41.312 -0.582 RESID 80 (Y): H 8.228 8.228 7.705 0.523 RESID 81 (V): N 114.830 114.830 114.659 0.171 RESID 81 (V): HA 5.346 5.346 5.590 -0.244 RESID 81 (V): C 175.580 175.580 175.183 0.397 RESID 81 (V): CA 59.310 59.310 59.326 -0.016 RESID 81 (V): CB 35.590 35.590 34.789 0.801 RESID 81 (V): H 9.058 9.058 8.993 0.065 RESID 82 (G): N 110.680 110.680 113.012 -2.332 RESID 82 (G): C 174.230 174.230 172.587 1.643 RESID 82 (G): CA 46.930 46.930 45.494 1.436 RESID 82 (G): H 8.439 8.439 9.317 -0.878 RESID 83 (S): N 122.560 122.560 115.917 6.643 RESID 83 (S): HA 5.473 5.473 5.365 0.108 RESID 83 (S): C 169.920 169.920 172.721 -2.801 RESID 83 (S): CA 58.130 58.130 57.226 0.904 RESID 83 (S): CB 67.720 67.720 66.948 0.772 RESID 83 (S): H 9.289 9.289 8.308 0.981 RESID 84 (Q): N 121.660 121.660 120.414 1.246 RESID 84 (Q): HA 5.439 5.439 5.704 -0.265 RESID 84 (Q): C 173.290 173.290 174.046 -0.756 RESID 84 (Q): CA 53.350 53.350 53.520 -0.170 RESID 84 (Q): CB 32.750 32.750 33.178 -0.428 RESID 84 (Q): H 9.227 9.227 9.359 -0.132 RESID 85 (A): N 125.650 125.650 126.817 -1.167 RESID 85 (A): HA 5.647 5.647 5.139 0.508 RESID 85 (A): C 175.950 175.950 175.208 0.742 RESID 85 (A): CA 50.070 50.070 50.534 -0.464 RESID 85 (A): CB 23.150 23.150 21.712 1.438 RESID 85 (A): H 9.565 9.565 9.268 0.297 RESID 86 (V): N 120.460 120.460 126.117 -5.657 RESID 86 (V): HA 4.892 4.892 4.803 0.089 RESID 86 (V): C 175.330 175.330 174.729 0.601 RESID 86 (V): CA 61.020 61.020 60.995 0.025 RESID 86 (V): CB 34.580 34.580 32.369 2.211 RESID 86 (V): H 8.831 8.831 9.110 -0.279 RESID 87 (F): N 122.820 122.820 125.850 -3.030 RESID 87 (F): HA 6.118 6.118 5.836 0.282 RESID 87 (F): C 174.680 174.680 174.087 0.593 RESID 87 (F): CA 54.270 54.270 54.619 -0.349 RESID 87 (F): CB 42.700 42.700 42.823 -0.123 RESID 87 (F): H 8.367 8.367 9.097 -0.730 RESID 88 (S): N 114.380 114.380 115.402 -1.022 RESID 88 (S): HA 4.943 4.943 4.677 0.266 RESID 88 (S): C 172.100 172.100 173.271 -1.171 RESID 88 (S): CA 57.410 57.410 57.753 -0.343 RESID 88 (S): CB 66.090 66.090 66.521 -0.431 RESID 88 (S): H 8.317 8.317 8.666 -0.349 RESID 89 (D): N 120.080 120.080 117.001 3.079 RESID 89 (D): HA 4.026 4.026 4.306 -0.280 RESID 89 (D): C 175.650 175.650 174.756 0.894 RESID 89 (D): CA 56.040 56.040 55.854 0.186 RESID 89 (D): CB 38.980 38.980 40.009 -1.029 RESID 89 (D): H 8.373 8.373 8.458 -0.085 RESID 90 (L): N 120.920 120.920 117.486 3.434 RESID 90 (L): HA 4.327 4.327 5.125 -0.798 RESID 90 (L): C 177.990 177.990 176.736 1.254 RESID 90 (L): CA 55.910 55.910 53.756 2.154 RESID 90 (L): CB 42.610 42.610 44.825 -2.215 RESID 90 (L): H 9.440 9.440 8.370 1.070 RESID 91 (T): N 110.970 110.970 114.156 -3.186 RESID 91 (T): HA 4.652 4.652 5.019 -0.367 RESID 91 (T): C 176.640 176.640 176.139 0.501 RESID 91 (T): CA 60.620 60.620 59.147 1.473 RESID 91 (T): CB 70.760 70.760 71.029 -0.269 RESID 91 (T): H 8.745 8.745 8.757 -0.012 RESID 92 (F): N 119.220 119.220 124.572 -5.352 RESID 92 (F): HA 4.320 4.320 4.168 0.152 RESID 92 (F): C 178.830 178.830 175.848 2.982 RESID 92 (F): CA 58.200 58.200 61.221 -3.021 RESID 92 (F): CB 36.020 36.020 39.296 -3.276 RESID 92 (F): H 9.378 9.378 8.805 0.573 RESID 93 (A): N 118.700 118.700 119.658 -0.958 RESID 93 (A): HA 4.234 4.234 4.138 0.096 RESID 93 (A): C 179.900 179.900 178.743 1.157 RESID 93 (A): CA 54.270 54.270 54.187 0.083 RESID 93 (A): CB 19.170 19.170 18.759 0.411 RESID 93 (A): H 8.036 8.036 8.233 -0.197 RESID 94 (E): N 118.280 118.280 118.166 0.114 RESID 94 (E): HA 3.966 3.966 4.082 -0.116 RESID 94 (E): C 177.370 177.370 178.213 -0.843 RESID 94 (E): CA 58.000 58.000 57.408 0.592 RESID 94 (E): CB 30.250 30.250 29.260 0.990 RESID 94 (E): H 7.455 7.455 7.642 -0.187 RESID 95 (L): N 117.740 117.740 122.749 -5.009 RESID 95 (L): HA 3.840 3.840 4.007 -0.167 RESID 95 (L): C 177.290 177.290 175.209 2.081 RESID 95 (L): CA 59.900 59.900 59.531 0.369 RESID 95 (L): H 7.121 7.121 7.354 -0.233 RESID 96 (P): C 179.870 179.870 178.652 1.218 RESID 96 (P): CA 65.800 65.800 65.665 0.135 RESID 96 (P): CB 31.600 31.600 31.288 0.312 RESID 97 (Q): N 114.090 114.090 116.555 -2.465 RESID 97 (Q): HA 4.187 4.187 4.096 0.091 RESID 97 (Q): C 177.900 177.900 178.660 -0.760 RESID 97 (Q): CA 57.670 57.670 58.776 -1.107 RESID 97 (Q): CB 29.000 29.000 28.838 0.162 RESID 97 (Q): H 7.787 7.787 7.898 -0.111 RESID 98 (L): N 119.820 119.820 115.197 4.623 RESID 98 (L): HA 3.915 3.915 4.438 -0.523 RESID 98 (L): C 178.030 178.030 177.525 0.505 RESID 98 (L): CA 57.670 57.670 56.975 0.695 RESID 98 (L): CB 42.440 42.440 41.094 1.346 RESID 98 (L): H 8.086 8.086 8.454 -0.368 RESID 99 (A): N 118.210 118.210 122.767 -4.557 RESID 99 (A): HA 3.807 3.807 3.994 -0.187 RESID 99 (A): C 177.090 177.090 179.553 -2.463 RESID 99 (A): CA 54.730 54.730 54.824 -0.094 RESID 99 (A): CB 18.400 18.400 18.002 0.399 RESID 99 (A): H 7.349 7.349 7.579 -0.230 RESID 100 (N): N 112.410 112.410 117.963 -5.553 RESID 100 (N): HA 4.374 4.374 4.378 -0.004 RESID 100 (N): C 176.240 176.240 177.862 -1.622 RESID 100 (N): CA 54.270 54.270 55.986 -1.716 RESID 100 (N): CB 38.620 38.620 37.738 0.882 RESID 100 (N): H 7.443 7.443 7.755 -0.312 RESID 101 (M): N 115.650 115.650 121.376 -5.726 RESID 101 (M): HA 3.738 3.738 4.056 -0.318 RESID 101 (M): C 176.070 176.070 178.196 -2.126 RESID 101 (M): CA 59.510 59.510 59.315 0.195 RESID 101 (M): CB 35.170 35.170 32.601 2.569 RESID 101 (M): H 7.733 7.733 7.940 -0.207 RESID 102 (N): N 114.600 114.600 117.713 -3.113 RESID 102 (N): HA 4.832 4.832 4.492 0.340 RESID 102 (N): C 174.870 174.870 177.900 -3.030 RESID 102 (N): CA 53.610 53.610 55.877 -2.267 RESID 102 (N): CB 42.930 42.930 37.620 5.310 RESID 102 (N): H 7.189 7.189 8.050 -0.861 RESID 103 (S): C 175.690 175.690 175.863 -0.173 RESID 103 (S): CA 61.540 61.540 61.837 -0.297 RESID 103 (S): CB 63.350 63.350 62.959 0.391 RESID 104 (D): N 121.490 121.490 121.975 -0.485 RESID 104 (D): HA 4.750 4.750 4.473 0.277 RESID 104 (D): C 176.290 176.290 176.955 -0.665 RESID 104 (D): CA 56.560 56.560 56.396 0.164 RESID 104 (D): CB 41.330 41.330 40.956 0.374 RESID 104 (D): H 8.761 8.761 7.879 0.882 RESID 105 (A): N 121.330 121.330 119.263 2.067 RESID 105 (A): HA 4.352 4.352 4.473 -0.121 RESID 105 (A): C 175.950 175.950 177.150 -1.200 RESID 105 (A): CA 51.970 51.970 52.489 -0.519 RESID 105 (A): CB 18.890 18.890 19.795 -0.905 RESID 105 (A): H 7.847 7.847 7.713 0.134 RESID 106 (A): N 120.580 120.580 121.787 -1.207 RESID 106 (A): HA 4.117 4.117 4.590 -0.473 RESID 106 (A): C 178.440 178.440 178.271 0.169 RESID 106 (A): CA 54.460 54.460 51.970 2.490 RESID 106 (A): CB 19.200 19.200 20.346 -1.146 RESID 106 (A): H 7.183 7.183 7.380 -0.198 RESID 107 (G): N 106.130 106.130 107.597 -1.467 RESID 107 (G): C 174.310 174.310 173.348 0.962 RESID 107 (G): CA 45.750 45.750 45.621 0.129 RESID 107 (G): H 8.554 8.554 8.544 0.010 RESID 108 (V): N 121.330 121.330 114.725 6.605 RESID 108 (V): HA 4.525 4.525 4.819 -0.294 RESID 108 (V): C 174.360 174.360 174.498 -0.138 RESID 108 (V): CA 61.740 61.740 58.474 3.266 RESID 108 (V): CB 32.950 32.950 33.705 -0.755 RESID 108 (V): H 7.806 7.806 7.288 0.518 RESID 109 (N): N 124.120 124.120 120.755 3.365 RESID 109 (N): HA 4.991 4.991 4.931 0.060 RESID 109 (N): C 172.880 172.880 173.699 -0.819 RESID 109 (N): CA 52.830 52.830 52.250 0.580 RESID 109 (N): CB 42.690 42.690 40.650 2.040 RESID 109 (N): H 8.617 8.617 8.765 -0.148 RESID 110 (L): N 124.250 124.250 125.307 -1.057 RESID 110 (L): HA 4.768 4.768 4.428 0.340 RESID 110 (L): C 173.470 173.470 175.746 -2.276 RESID 110 (L): CA 54.990 54.990 54.171 0.819 RESID 110 (L): CB 45.600 45.600 43.790 1.810 RESID 110 (L): H 7.885 7.885 8.548 -0.663 RESID 111 (S): N 116.380 116.380 120.545 -4.165 RESID 111 (S): HA 4.711 4.711 4.803 -0.092 RESID 111 (S): C 172.350 172.350 172.449 -0.099 RESID 111 (S): CA 56.890 56.890 56.812 0.078 RESID 111 (S): CB 66.410 66.410 65.600 0.810 RESID 111 (S): H 8.681 8.681 8.613 0.068 RESID 112 (L): N 125.080 125.080 125.912 -0.832 RESID 112 (L): HA 5.078 5.078 5.128 -0.050 RESID 112 (L): C 174.950 174.950 175.492 -0.542 RESID 112 (L): CA 53.480 53.480 54.435 -0.955 RESID 112 (L): CB 46.060 46.060 45.455 0.605 RESID 112 (L): H 8.482 8.482 8.532 -0.050 RESID 113 (R): N 119.310 119.310 124.974 -5.664 RESID 113 (R): HA 4.835 4.835 4.892 -0.057 RESID 113 (R): C 173.170 173.170 173.821 -0.651 RESID 113 (R): CA 54.530 54.530 54.122 0.408 RESID 113 (R): CB 34.090 34.090 35.050 -0.960 RESID 113 (R): H 8.471 8.471 9.341 -0.870 RESID 114 (R): N 122.950 122.950 121.926 1.024 RESID 114 (R): HA 5.274 5.274 4.766 0.508 RESID 114 (R): C 175.810 175.810 175.318 0.492 RESID 114 (R): CA 54.660 54.660 55.481 -0.821 RESID 114 (R): CB 32.870 32.870 32.234 0.636 RESID 114 (R): H 8.976 8.976 8.826 0.150 RESID 115 (N): N 126.960 126.960 125.801 1.159 RESID 115 (N): HA 4.912 4.912 4.865 0.047 RESID 115 (N): C 175.230 175.230 175.166 0.064 RESID 115 (N): CA 51.910 51.910 51.581 0.329 RESID 115 (N): CB 39.970 39.970 39.058 0.912 RESID 115 (N): H 9.446 9.446 9.100 0.346 RESID 116 (G): N 116.850 116.850 116.013 0.837 RESID 116 (G): H 9.171 9.171 8.291 0.880 RESID 117 (N): N 125.360 125.360 122.428 2.932 RESID 117 (N): HA 4.425 4.425 4.775 -0.350 RESID 117 (N): C 172.050 172.050 174.393 -2.343 RESID 117 (N): CA 53.090 53.090 52.742 0.348 RESID 117 (N): CB 38.690 38.690 40.277 -1.587 RESID 117 (N): H 8.802 8.802 8.244 0.558 RESID 118 (I): N 118.420 118.420 115.418 3.002 RESID 118 (I): HA 4.613 4.613 4.414 0.199 RESID 118 (I): C 174.560 174.560 173.717 0.843 RESID 118 (I): CA 60.160 60.160 60.032 0.128 RESID 118 (I): CB 40.180 40.180 39.823 0.357 RESID 118 (I): H 7.661 7.661 7.913 -0.252 RESID 119 (V): N 127.270 127.270 125.060 2.210 RESID 119 (V): HA 4.778 4.778 4.625 0.153 RESID 119 (V): C 174.400 174.400 175.095 -0.695 RESID 119 (V): CA 62.130 62.130 61.491 0.639 RESID 119 (V): CB 34.290 34.290 34.034 0.256 RESID 119 (V): H 8.921 8.921 8.933 -0.012 RESID 120 (I): N 125.190 125.190 121.150 4.040 RESID 120 (I): HA 4.642 4.642 4.849 -0.207 RESID 120 (I): C 174.760 174.760 173.623 1.137 RESID 120 (I): CA 61.080 61.080 59.288 1.792 RESID 120 (I): CB 42.340 42.340 40.998 1.341 RESID 120 (I): H 8.966 8.966 9.225 -0.259 RESID 121 (L): N 130.790 130.790 126.322 4.468 RESID 121 (L): HA 5.255 5.255 5.276 -0.021 RESID 121 (L): C 175.620 175.620 174.487 1.133 RESID 121 (L): CA 53.870 53.870 53.424 0.446 RESID 121 (L): CB 45.380 45.380 45.441 -0.061 RESID 121 (L): H 9.469 9.469 8.933 0.536 RESID 122 (E): N 127.240 127.240 127.085 0.155 RESID 122 (E): HA 5.065 5.065 5.091 -0.026 RESID 122 (E): C 175.150 175.150 174.724 0.426 RESID 122 (E): CA 55.380 55.380 54.549 0.831 RESID 122 (E): CB 33.820 33.820 33.672 0.147 RESID 122 (E): H 8.737 8.737 8.768 -0.031 RESID 123 (G): N 110.660 110.660 112.296 -1.636 RESID 123 (G): C 172.210 172.210 171.881 0.329 RESID 123 (G): CA 45.360 45.360 44.838 0.522 RESID 123 (G): H 8.926 8.926 9.274 -0.348 RESID 124 (R): N 122.760 122.760 118.744 4.016 RESID 124 (R): HA 4.971 4.971 4.917 0.054 RESID 124 (R): C 173.450 173.450 173.902 -0.452 RESID 124 (R): CA 55.640 55.640 54.887 0.753 RESID 124 (R): CB 34.020 34.020 35.392 -1.372 RESID 124 (R): H 8.960 8.960 8.694 0.266 RESID 125 (A): N 125.310 125.310 125.818 -0.508 RESID 125 (A): HA 4.802 4.802 4.637 0.165 RESID 125 (A): C 174.180 174.180 175.249 -1.069 RESID 125 (A): CA 51.060 51.060 50.511 0.549 RESID 125 (A): CB 22.120 22.120 21.131 0.989 RESID 125 (A): H 8.798 8.798 9.178 -0.380 RESID 126 (D): N 122.090 122.090 127.003 -4.913 RESID 126 (D): HA 4.685 4.685 4.995 -0.310 RESID 126 (D): C 175.550 175.550 175.638 -0.088 RESID 126 (D): CA 53.550 53.550 54.113 -0.563 RESID 126 (D): CB 40.850 40.850 41.195 -0.345 RESID 126 (D): H 8.538 8.538 8.246 0.292 RESID 127 (L): N 126.040 126.040 122.442 3.598 RESID 127 (L): HA 4.715 4.715 4.567 0.148 RESID 127 (L): C 179.010 179.010 177.983 1.027 RESID 127 (L): CA 54.920 54.920 54.341 0.579 RESID 127 (L): CB 40.180 40.180 41.568 -1.388 RESID 127 (L): H 7.633 7.633 7.695 -0.062 RESID 128 (T): N 117.300 117.300 111.590 5.710 RESID 128 (T): HA 3.431 3.431 4.046 -0.615 RESID 128 (T): C 176.060 176.060 176.406 -0.346 RESID 128 (T): CA 66.910 66.910 64.981 1.929 RESID 128 (T): CB 69.320 69.320 68.581 0.739 RESID 128 (T): H 8.946 8.946 8.353 0.593 RESID 129 (S): N 114.130 114.130 115.638 -1.508 RESID 129 (S): HA 4.438 4.438 4.482 -0.044 RESID 129 (S): C 173.830 173.830 173.696 0.134 RESID 129 (S): CA 58.980 58.980 58.632 0.348 RESID 129 (S): CB 63.840 63.840 63.110 0.730 RESID 129 (S): H 8.562 8.562 8.177 0.385 RESID 130 (V): N 122.310 122.310 123.941 -1.631 RESID 130 (V): HA 4.022 4.022 4.004 0.018 RESID 130 (V): C 175.000 175.000 175.561 -0.561 RESID 130 (V): CA 62.590 62.590 62.739 -0.149 RESID 130 (V): CB 31.930 31.930 31.375 0.555 RESID 130 (V): H 7.425 7.425 7.396 0.029 RESID 133 (P): C 177.250 177.250 176.467 0.783 RESID 133 (P): CA 64.420 64.420 63.516 0.904 RESID 133 (P): CB 32.260 32.260 32.186 0.074 RESID 134 (D): N 117.360 117.360 117.146 0.214 RESID 134 (D): HA 4.846 4.846 4.549 0.297 RESID 134 (D): C 175.760 175.760 174.967 0.793 RESID 134 (D): CA 53.940 53.940 54.691 -0.750 RESID 134 (D): CB 41.870 41.870 40.293 1.577 RESID 134 (D): H 8.348 8.348 8.401 -0.053 RESID 135 (A): N 123.540 123.540 120.966 2.574 RESID 135 (A): HA 4.283 4.283 4.834 -0.551 RESID 135 (A): C 176.200 176.200 176.139 0.061 RESID 135 (A): CA 54.270 54.270 50.798 3.472 RESID 135 (A): CB 19.890 19.890 20.357 -0.467 RESID 135 (A): H 7.338 7.338 7.158 0.180 RESID 136 (D): N 124.730 124.730 124.602 0.128 RESID 136 (D): HA 4.669 4.669 4.876 -0.207 RESID 136 (D): C 173.480 173.480 175.001 -1.521 RESID 136 (D): CA 53.220 53.220 53.618 -0.398 RESID 136 (D): CB 42.540 42.540 43.791 -1.251 RESID 136 (D): H 8.066 8.066 9.025 -0.959 RESID 137 (V): N 125.150 125.150 125.524 -0.374 RESID 137 (V): HA 5.207 5.207 4.829 0.378 RESID 137 (V): C 174.550 174.550 174.701 -0.151 RESID 137 (V): CA 61.020 61.020 61.083 -0.063 RESID 137 (V): CB 33.350 33.350 33.652 -0.302 RESID 137 (V): H 8.764 8.764 8.554 0.210 RESID 138 (E): N 126.880 126.880 126.649 0.231 RESID 138 (E): HA 5.424 5.424 5.379 0.045 RESID 138 (E): C 173.470 173.470 174.532 -1.062 RESID 138 (E): CA 55.250 55.250 54.785 0.465 RESID 138 (E): CB 36.250 36.250 33.937 2.313 RESID 138 (E): H 8.521 8.521 9.223 -0.702 RESID 139 (L): N 126.920 126.920 127.120 -0.200 RESID 139 (L): HA 5.597 5.597 5.512 0.085 RESID 139 (L): C 174.620 174.620 174.971 -0.351 RESID 139 (L): CA 53.480 53.480 53.408 0.072 RESID 139 (L): CB 46.330 46.330 45.900 0.430 RESID 139 (L): H 8.917 8.917 9.296 -0.379 RESID 140 (T): N 124.170 124.170 123.181 0.989 RESID 140 (T): HA 5.452 5.452 5.255 0.197 RESID 140 (T): C 173.350 173.350 173.310 0.040 RESID 140 (T): CA 62.520 62.520 61.947 0.573 RESID 140 (T): CB 71.080 71.080 71.047 0.033 RESID 140 (T): H 9.026 9.026 9.397 -0.371 RESID 141 (V): N 126.100 126.100 127.080 -0.980 RESID 141 (V): HA 4.803 4.803 5.381 -0.578 RESID 141 (V): C 172.450 172.450 173.668 -1.218 RESID 141 (V): CA 61.150 61.150 60.269 0.881 RESID 141 (V): CB 35.100 35.100 35.198 -0.098 RESID 141 (V): H 9.670 9.670 9.347 0.323 RESID 142 (A): N 129.650 129.650 129.588 0.062 RESID 142 (A): HA 5.301 5.301 4.958 0.343 RESID 142 (A): C 175.870 175.870 175.580 0.290 RESID 142 (A): CA 50.470 50.470 49.719 0.751 RESID 142 (A): CB 21.710 21.710 21.757 -0.047 RESID 142 (A): H 8.770 8.770 9.151 -0.381 RESID 143 (F): N 120.760 120.760 118.317 2.443 RESID 143 (F): HA 4.665 4.665 5.585 -0.920 RESID 143 (F): C 174.760 174.760 173.792 0.968 RESID 143 (F): CA 56.490 56.490 54.190 2.300 RESID 143 (F): CB 41.260 41.260 41.407 -0.147 RESID 143 (F): H 9.313 9.313 8.804 0.509 RESID 144 (P): HA 4.607 4.607 4.695 -0.088 RESID 144 (P): C 174.230 174.230 175.877 -1.647 RESID 144 (P): CA 63.440 63.440 63.330 0.110 RESID 144 (P): CB 30.500 30.500 29.650 0.850 RESID 145 (A): N 119.630 119.630 122.068 -2.438 RESID 145 (A): HA 4.407 4.407 4.638 -0.231 RESID 145 (A): C 174.040 174.040 175.640 -1.600 RESID 145 (A): CA 50.400 50.400 51.328 -0.927 RESID 145 (A): CB 23.810 23.810 20.935 2.875 RESID 145 (A): H 7.234 7.234 8.453 -1.219 RESID 146 (A): N 117.290 117.290 120.898 -3.608 RESID 146 (A): HA 3.677 3.677 4.789 -1.112 RESID 146 (A): C 177.360 177.360 174.968 2.392 RESID 146 (A): CA 53.220 53.220 52.341 0.879 RESID 146 (A): CB 18.670 18.670 20.555 -1.885 RESID 146 (A): H 8.190 8.190 7.946 0.244 RESID 147 (V): N 120.660 120.660 122.736 -2.076 RESID 147 (V): HA 3.971 3.971 4.018 -0.047 RESID 147 (V): C 177.840 177.840 175.291 2.549 RESID 147 (V): CA 62.520 62.520 62.744 -0.224 RESID 147 (V): CB 32.600 32.600 33.091 -0.491 RESID 147 (V): H 8.153 8.153 8.945 -0.792 RESID 148 (T): N 121.820 121.820 122.131 -0.311 RESID 148 (T): HA 4.250 4.250 4.598 -0.348 RESID 148 (T): C 175.570 175.570 174.666 0.904 RESID 148 (T): CA 63.110 63.110 62.750 0.360 RESID 148 (T): CB 68.780 68.780 70.223 -1.443 RESID 148 (T): H 9.060 9.060 8.870 0.190 RESID 149 (S): N 114.900 114.900 115.282 -0.382 RESID 149 (S): HA 4.604 4.604 4.817 -0.213 RESID 149 (S): C 172.740 172.740 172.049 0.691 RESID 149 (S): CA 57.670 57.670 58.499 -0.829 RESID 149 (S): CB 65.060 65.060 66.025 -0.965 RESID 149 (S): H 7.277 7.277 7.995 -0.718 RESID 150 (T): N 117.480 117.480 116.475 1.005 RESID 150 (T): HA 5.180 5.180 4.734 0.446 RESID 150 (T): C 171.280 171.280 173.394 -2.114 RESID 150 (T): CA 60.880 60.880 60.631 0.249 RESID 150 (T): CB 68.780 68.780 70.872 -2.092 RESID 150 (T): H 8.391 8.391 8.319 0.072 RESID 151 (N): N 122.630 122.630 121.886 0.744 RESID 151 (N): HA 5.208 5.208 5.066 0.142 RESID 151 (N): C 176.840 176.840 174.030 2.810 RESID 151 (N): CA 52.370 52.370 52.987 -0.617 RESID 151 (N): CB 38.760 38.760 39.920 -1.160 RESID 151 (N): H 8.258 8.258 9.104 -0.846 RESID 152 (G): N 112.460 112.460 110.867 1.593 RESID 152 (G): C 171.530 171.530 172.384 -0.854 RESID 152 (G): CA 42.610 42.610 45.271 -2.661 RESID 152 (G): H 8.936 8.936 8.193 0.743 RESID 153 (D): N 118.450 118.450 123.596 -5.146 RESID 153 (D): HA 4.641 4.641 4.904 -0.263 RESID 153 (D): C 175.820 175.820 175.177 0.643 RESID 153 (D): CA 53.480 53.480 52.846 0.633 RESID 153 (D): CB 41.800 41.800 41.634 0.166 RESID 153 (D): H 8.152 8.152 7.998 0.154 RESID 154 (R): N 125.660 125.660 123.144 2.516 RESID 154 (R): HA 4.671 4.671 4.327 0.344 RESID 154 (R): C 176.270 176.270 175.401 0.869 RESID 154 (R): CA 55.970 55.970 56.175 -0.205 RESID 154 (R): CB 29.290 29.290 30.562 -1.272 RESID 154 (R): H 8.461 8.461 8.541 -0.080 RESID 155 (I): N 126.290 126.290 124.432 1.858 RESID 155 (I): HA 4.029 4.029 4.092 -0.063 RESID 155 (I): C 176.730 176.730 176.585 0.145 RESID 155 (I): CA 63.310 63.310 62.954 0.356 RESID 155 (I): CB 37.940 37.940 38.942 -1.002 RESID 155 (I): H 8.199 8.199 8.902 -0.703 RESID 156 (E): N 119.650 119.650 117.993 1.657 RESID 156 (E): HA 4.663 4.663 4.660 0.003 RESID 156 (E): C 174.910 174.910 174.777 0.133 RESID 156 (E): CA 54.460 54.460 53.117 1.343 RESID 156 (E): CB 31.790 31.790 30.996 0.794 RESID 156 (E): H 8.380 8.380 7.917 0.463 RESID 157 (P): HA 4.120 4.120 4.339 -0.219 RESID 157 (P): C 177.710 177.710 176.315 1.395 RESID 157 (P): CA 66.910 66.910 64.725 2.185 RESID 157 (P): CB 31.380 31.380 31.686 -0.306 RESID 158 (E): N 112.170 112.170 114.138 -1.968 RESID 158 (E): HA 4.541 4.541 4.615 -0.074 RESID 158 (E): C 174.890 174.890 174.302 0.588 RESID 158 (E): CA 57.080 57.080 55.666 1.414 RESID 158 (E): CB 30.370 30.370 30.730 -0.360 RESID 158 (E): H 8.514 8.514 8.526 -0.012 RESID 159 (V): N 118.090 118.090 119.698 -1.608 RESID 159 (V): HA 5.244 5.244 4.584 0.660 RESID 159 (V): C 174.260 174.260 173.678 0.582 RESID 159 (V): CA 61.870 61.870 61.014 0.856 RESID 159 (V): CB 35.240 35.240 34.714 0.526 RESID 159 (V): H 7.489 7.489 7.555 -0.066 RESID 160 (V): N 124.000 124.000 126.661 -2.661 RESID 160 (V): HA 4.897 4.897 4.465 0.432 RESID 160 (V): C 172.900 172.900 173.772 -0.872 RESID 160 (V): CA 59.050 59.050 59.919 -0.869 RESID 160 (V): CB 35.040 35.040 35.224 -0.184 RESID 160 (V): H 9.061 9.061 9.057 0.004 RESID 161 (Q): N 124.850 124.850 120.432 4.418 RESID 161 (Q): HA 5.669 5.669 5.337 0.332 RESID 161 (Q): C 174.090 174.090 173.839 0.251 RESID 161 (Q): CA 53.870 53.870 53.396 0.474 RESID 161 (Q): CB 36.590 36.590 32.752 3.838 RESID 161 (Q): H 8.729 8.729 8.713 0.016 RESID 162 (W): N 125.290 125.290 121.852 3.438 RESID 162 (W): HA 4.932 4.932 5.055 -0.123 RESID 162 (W): C 174.970 174.970 175.492 -0.522 RESID 162 (W): CA 58.980 58.980 55.993 2.987 RESID 162 (W): CB 33.210 33.210 32.825 0.384 RESID 162 (W): H 9.737 9.737 9.500 0.237 RESID 163 (K): N 124.450 124.450 124.714 -0.264 RESID 163 (K): HA 4.949 4.949 5.001 -0.052 RESID 163 (K): C 176.600 176.600 175.448 1.152 RESID 163 (K): CA 55.380 55.380 55.418 -0.038 RESID 163 (K): CB 32.200 32.200 32.667 -0.467 RESID 163 (K): H 8.607 8.607 8.475 0.132 RESID 164 (L): N 126.720 126.720 127.961 -1.241 RESID 164 (L): HA 4.412 4.412 4.639 -0.227 RESID 164 (L): C 176.240 176.240 176.117 0.123 RESID 164 (L): CA 55.710 55.710 54.237 1.473 RESID 164 (L): CB 42.070 42.070 43.693 -1.623 RESID 164 (L): H 8.421 8.421 9.016 -0.595 RESID 165 (K): N 124.100 124.100 122.275 1.825 RESID 165 (K): HA 4.567 4.567 4.861 -0.294 RESID 165 (K): C 174.700 174.700 174.531 0.169 RESID 165 (K): CA 54.140 54.140 52.503 1.637 RESID 165 (K): CB 33.070 33.070 33.014 0.056 RESID 165 (K): H 8.478 8.478 8.510 -0.032 RESID 166 (P): HA 4.308 4.308 4.268 0.040 RESID 166 (P): C 176.680 176.680 177.618 -0.938 RESID 166 (P): CA 63.570 63.570 62.938 0.631 RESID 166 (P): CB 32.940 32.940 32.123 0.817 RESID 167 (G): N 108.330 108.330 109.384 -1.054 RESID 167 (G): C 173.420 173.420 173.802 -0.382 RESID 167 (G): CA 46.210 46.210 45.530 0.680 RESID 167 (G): H 7.569 7.569 8.830 -1.261 RESID 168 (V): N 109.980 109.980 115.767 -5.787 RESID 168 (V): HA 4.788 4.788 4.478 0.310 RESID 168 (V): C 176.480 176.480 174.411 2.069 RESID 168 (V): CA 59.050 59.050 59.986 -0.936 RESID 168 (V): CB 37.200 37.200 34.291 2.909 RESID 168 (V): H 6.866 6.866 6.977 -0.111 RESID 169 (V): N 125.260 125.260 122.133 3.127 RESID 169 (V): HA 4.753 4.753 4.816 -0.063 RESID 169 (V): C 176.760 176.760 175.177 1.583 RESID 169 (V): CA 62.650 62.650 59.988 2.662 RESID 169 (V): CB 32.150 32.150 33.826 -1.676 RESID 169 (V): H 8.860 8.860 8.167 0.693 RESID 170 (S): N 124.570 124.570 122.201 2.369 RESID 170 (S): HA 4.986 4.986 4.909 0.077 RESID 170 (S): C 172.580 172.580 172.827 -0.247 RESID 170 (S): CA 59.120 59.120 56.774 2.346 RESID 170 (S): CB 66.220 66.220 65.438 0.782 RESID 170 (S): H 8.861 8.861 8.757 0.104 RESID 171 (T): N 114.410 114.410 115.885 -1.475 RESID 171 (T): HA 4.854 4.854 4.609 0.245 RESID 171 (T): C 174.240 174.240 173.924 0.316 RESID 171 (T): CA 60.820 60.820 61.396 -0.576 RESID 171 (T): CB 71.260 71.260 70.220 1.040 RESID 171 (T): H 8.426 8.426 8.437 -0.011 RESID 172 (M): N 123.120 123.120 124.928 -1.808 RESID 172 (M): HA 4.641 4.641 4.962 -0.321 RESID 172 (M): C 174.230 174.230 173.472 0.758 RESID 172 (M): CA 55.380 55.380 54.904 0.476 RESID 172 (M): CB 35.690 35.690 35.549 0.141 RESID 172 (M): H 8.340 8.340 8.904 -0.564 RESID 173 (S): N 116.190 116.190 122.604 -6.414 RESID 173 (S): HA 5.369 5.369 5.542 -0.173 RESID 173 (S): C 174.750 174.750 172.684 2.066 RESID 173 (S): CA 56.890 56.890 56.944 -0.054 RESID 173 (S): CB 65.960 65.960 67.052 -1.092 RESID 173 (S): H 8.587 8.587 8.669 -0.082 RESID 174 (A): N 127.330 127.330 126.307 1.023 RESID 174 (A): HA 5.387 5.387 5.032 0.355 RESID 174 (A): C 174.260 174.260 175.094 -0.834 RESID 174 (A): CA 52.700 52.700 51.843 0.857 RESID 174 (A): CB 23.370 23.370 21.988 1.382 RESID 174 (A): H 9.026 9.026 9.299 -0.273 RESID 175 (Q): N 117.210 117.210 123.839 -6.629 RESID 175 (Q): HA 5.610 5.610 5.486 0.124 RESID 175 (Q): C 173.590 173.590 174.318 -0.728 RESID 175 (Q): CA 54.400 54.400 54.180 0.220 RESID 175 (Q): CB 33.200 33.200 32.583 0.618 RESID 175 (Q): H 8.379 8.379 9.129 -0.750 RESID 176 (A): N 122.060 122.060 125.219 -3.159 RESID 176 (A): HA 4.656 4.656 4.817 -0.161 RESID 176 (A): C 174.200 174.200 174.364 -0.164 RESID 176 (A): CA 51.710 51.710 50.889 0.821 RESID 176 (A): CB 24.360 24.360 22.721 1.639 RESID 176 (A): H 8.749 8.749 9.198 -0.449 RESID 177 (R): N 119.960 119.960 120.076 -0.116 RESID 177 (R): HA 5.534 5.534 4.306 1.228 RESID 177 (R): C 176.370 176.370 174.529 1.841 RESID 177 (R): CA 54.660 54.660 55.339 -0.679 RESID 177 (R): CB 32.610 32.610 30.912 1.698 RESID 177 (R): H 7.795 7.795 7.725 0.070 RESID 178 (Y): N 121.900 121.900 123.818 -1.918 RESID 178 (Y): HA 4.692 4.692 4.656 0.036 RESID 178 (Y): C 173.740 173.740 174.868 -1.128 RESID 178 (Y): CA 58.260 58.260 56.496 1.764 RESID 178 (Y): CB 37.850 37.850 41.423 -3.573 RESID 178 (Y): H 8.574 8.574 8.785 -0.211 RESID 179 (T): N 116.560 116.560 120.299 -3.739 RESID 179 (T): HA 3.723 3.723 4.225 -0.502 RESID 179 (T): C 173.170 173.170 175.163 -1.993 RESID 179 (T): CA 63.770 63.770 63.902 -0.132 RESID 179 (T): CB 70.610 70.610 68.434 2.176 RESID 179 (T): H 8.254 8.254 8.658 -0.404 RESID 180 (D): N 125.790 125.790 128.660 -2.870 RESID 180 (D): HA 4.296 4.296 4.604 -0.308 RESID 180 (D): C 175.690 175.690 176.340 -0.650 RESID 180 (D): CA 51.910 51.910 52.343 -0.433 RESID 180 (D): CB 41.980 41.980 42.813 -0.833 RESID 180 (D): H 8.175 8.175 8.696 -0.521 RESID 181 (P): HA 4.337 4.337 4.307 0.030 RESID 181 (P): C 177.880 177.880 177.191 0.689 RESID 181 (P): CA 64.490 64.490 64.783 -0.293 RESID 181 (P): CB 32.220 32.220 32.005 0.215 RESID 182 (N): N 117.380 117.380 114.803 2.577 RESID 182 (N): HA 4.651 4.651 4.559 0.092 RESID 182 (N): C 175.950 175.950 174.972 0.978 RESID 182 (N): CA 54.590 54.590 53.198 1.392 RESID 182 (N): CB 39.030 39.030 38.731 0.299 RESID 182 (N): H 8.539 8.539 7.972 0.567 RESID 183 (T): N 112.320 112.320 109.265 3.055 RESID 183 (T): HA 4.313 4.313 3.980 0.333 RESID 183 (T): C 174.800 174.800 173.932 0.868 RESID 183 (T): CA 62.520 62.520 63.327 -0.807 RESID 183 (T): CB 70.020 70.020 67.205 2.815 RESID 183 (T): H 7.733 7.733 8.397 -0.664 RESID 184 (R): N 123.680 123.680 121.927 1.753 RESID 184 (R): HA 4.378 4.378 4.757 -0.379 RESID 184 (R): H 7.902 7.902 8.614 -0.712 N HA C CA CB H RESID 17 (E): 2.342 -0.163 0.044 1.374 1.111 0.394 RESID 18 (N): -0.681 0.086 0.163 0.304 1.179 0.269 RESID 19 (L): -3.739 -0.386 1.445 -0.196 -1.120 0.648 RESID 20 (Y): -6.461 0.123 -0.303 0.442 2.307 -0.635 RESID 21 (F): 0.269 -0.053 -0.199 0.366 0.856 0.573 RESID 22 (Q): 2.422 -0.268 -0.345 1.482 0.242 1.043 RESID 23 (G): -3.713 ----- -0.468 0.976 ----- -1.082 RESID 26 (L): ----- 0.380 -0.043 0.930 4.682 ----- RESID 27 (R): 3.296 -0.134 -1.125 1.328 2.070 0.090 RESID 28 (V): 7.637 0.209 0.788 -0.208 1.411 0.299 RESID 29 (R): -1.710 -0.239 -0.250 0.122 0.677 -0.378 RESID 30 (A): -3.354 0.627 -0.287 -0.042 1.998 -0.390 RESID 31 (S): -1.447 -0.253 0.270 -0.427 0.480 -0.191 RESID 32 (I): -1.568 0.654 1.240 -0.634 0.357 -0.418 RESID 33 (T): 1.270 -0.529 -0.379 0.350 0.253 0.707 RESID 34 (I): 0.197 -0.276 1.390 1.897 -0.166 -0.411 RESID 35 (S): 0.192 0.044 0.385 -0.558 1.617 0.353 RESID 36 (P): ----- ----- -0.997 0.229 -0.045 ----- RESID 37 (D): -2.792 0.119 -2.729 -0.394 -0.289 -0.539 RESID 38 (D): -0.532 -0.276 -1.351 0.507 -3.421 0.478 RESID 39 (L): -5.026 -0.106 3.253 -0.825 0.801 -0.176 RESID 40 (V): -5.344 0.413 -0.009 1.467 0.891 0.765 RESID 41 (S): 2.283 0.334 -1.098 -0.179 0.793 -0.224 RESID 42 (G): 3.125 ----- 0.105 1.645 ----- -0.425 RESID 43 (E): 0.780 -0.111 0.435 -0.458 0.650 -0.487 RESID 44 (I): -1.489 0.093 -0.588 -0.216 3.167 0.118 RESID 45 (I): -2.583 -0.359 0.052 1.226 1.627 -0.186 RESID 46 (A): -1.845 -0.192 -2.068 1.088 -0.413 -0.516 RESID 47 (A): -1.209 0.380 -0.939 -0.094 2.684 -0.014 RESID 48 (A): -6.032 0.788 -2.809 0.908 1.125 0.600 RESID 53 (S): ----- ----- -0.362 0.997 0.626 ----- RESID 54 (K): 0.193 0.205 -0.908 -1.463 0.043 0.277 RESID 55 (D): 1.035 -0.210 0.740 0.305 0.544 -0.303 RESID 56 (T): -4.657 -0.108 1.824 0.841 -0.898 -0.074 RESID 57 (G): -1.405 ----- -0.292 0.283 ----- 0.815 RESID 58 (P): ----- -0.381 -0.341 1.352 -0.297 ----- RESID 59 (A): 2.574 -0.111 0.288 0.073 0.170 0.367 RESID 60 (L): -1.128 0.562 -1.769 -1.550 -0.079 -0.024 RESID 61 (D): -5.196 -0.069 1.846 -0.344 0.637 -1.053 RESID 62 (G): -0.284 ----- 0.241 0.325 ----- 1.039 RESID 63 (D): -3.270 -0.173 0.872 1.200 -0.576 -0.174 RESID 64 (V): -6.248 -0.072 1.090 -0.206 -0.163 0.160 RESID 65 (P): ----- 0.066 ----- ----- ----- ----- RESID 66 (F): -0.889 0.283 ----- ----- ----- -1.462 RESID 67 (S): -1.586 -0.037 -1.028 1.381 ----- -0.617 RESID 68 (Q): 1.886 0.184 0.495 0.256 -0.632 0.629 RESID 69 (K): 1.793 0.057 0.063 1.579 -0.101 0.268 RESID 70 (V): -2.876 0.235 -0.595 0.721 0.940 -0.046 RESID 71 (A): -4.157 0.225 1.051 0.539 1.841 -0.301 RESID 72 (V): 0.178 0.096 -0.137 -0.419 0.829 0.790 RESID 73 (S): -0.831 0.063 0.807 0.309 0.037 0.297 RESID 74 (N): 0.497 -0.191 -0.332 1.536 -0.266 0.212 RESID 75 (Y): 3.127 -0.040 -0.087 -0.214 1.287 -0.773 RESID 76 (D): -1.125 -0.247 0.421 0.144 -0.467 -0.226 RESID 77 (S): -3.962 -0.215 1.276 0.939 1.021 -0.897 RESID 78 (D): 0.929 -0.085 -1.232 0.715 -0.627 0.204 RESID 79 (G): 1.979 ----- 0.490 0.296 ----- 0.525 RESID 80 (Y): -1.123 -0.229 0.318 -0.040 -0.582 0.523 RESID 81 (V): 0.171 -0.244 0.397 -0.016 0.801 0.065 RESID 82 (G): -2.332 ----- 1.643 1.436 ----- -0.878 RESID 83 (S): 6.643 0.108 -2.801 0.904 0.772 0.981 RESID 84 (Q): 1.246 -0.265 -0.756 -0.170 -0.428 -0.132 RESID 85 (A): -1.167 0.508 0.742 -0.464 1.438 0.297 RESID 86 (V): -5.657 0.089 0.601 0.025 2.211 -0.279 RESID 87 (F): -3.030 0.282 0.593 -0.349 -0.123 -0.730 RESID 88 (S): -1.022 0.266 -1.171 -0.343 -0.431 -0.349 RESID 89 (D): 3.079 -0.280 0.894 0.186 -1.029 -0.085 RESID 90 (L): 3.434 -0.798 1.254 2.154 -2.215 1.070 RESID 91 (T): -3.186 -0.367 0.501 1.473 -0.269 -0.012 RESID 92 (F): -5.352 0.152 2.982 -3.021 -3.276 0.573 RESID 93 (A): -0.958 0.096 1.157 0.083 0.411 -0.197 RESID 94 (E): 0.114 -0.116 -0.843 0.592 0.990 -0.187 RESID 95 (L): -5.009 -0.167 2.081 0.369 ----- -0.233 RESID 96 (P): ----- ----- 1.218 0.135 0.312 ----- RESID 97 (Q): -2.465 0.091 -0.760 -1.107 0.162 -0.111 RESID 98 (L): 4.623 -0.523 0.505 0.695 1.346 -0.368 RESID 99 (A): -4.557 -0.187 -2.463 -0.094 0.399 -0.230 RESID 100 (N): -5.553 -0.004 -1.622 -1.716 0.882 -0.312 RESID 101 (M): -5.726 -0.318 -2.126 0.195 2.569 -0.207 RESID 102 (N): -3.113 0.340 -3.030 -2.267 5.310 -0.861 RESID 103 (S): ----- ----- -0.173 -0.297 0.391 ----- RESID 104 (D): -0.485 0.277 -0.665 0.164 0.374 0.882 RESID 105 (A): 2.067 -0.121 -1.200 -0.519 -0.905 0.134 RESID 106 (A): -1.207 -0.473 0.169 2.490 -1.146 -0.198 RESID 107 (G): -1.467 ----- 0.962 0.129 ----- 0.010 RESID 108 (V): 6.605 -0.294 -0.138 3.266 -0.755 0.518 RESID 109 (N): 3.365 0.060 -0.819 0.580 2.040 -0.148 RESID 110 (L): -1.057 0.340 -2.276 0.819 1.810 -0.663 RESID 111 (S): -4.165 -0.092 -0.099 0.078 0.810 0.068 RESID 112 (L): -0.832 -0.050 -0.542 -0.955 0.605 -0.050 RESID 113 (R): -5.664 -0.057 -0.651 0.408 -0.960 -0.870 RESID 114 (R): 1.024 0.508 0.492 -0.821 0.636 0.150 RESID 115 (N): 1.159 0.047 0.064 0.329 0.912 0.346 RESID 116 (G): 0.837 ----- ----- ----- ----- 0.880 RESID 117 (N): 2.932 -0.350 -2.343 0.348 -1.587 0.558 RESID 118 (I): 3.002 0.199 0.843 0.128 0.357 -0.252 RESID 119 (V): 2.210 0.153 -0.695 0.639 0.256 -0.012 RESID 120 (I): 4.040 -0.207 1.137 1.792 1.341 -0.259 RESID 121 (L): 4.468 -0.021 1.133 0.446 -0.061 0.536 RESID 122 (E): 0.155 -0.026 0.426 0.831 0.147 -0.031 RESID 123 (G): -1.636 ----- 0.329 0.522 ----- -0.348 RESID 124 (R): 4.016 0.054 -0.452 0.753 -1.372 0.266 RESID 125 (A): -0.508 0.165 -1.069 0.549 0.989 -0.380 RESID 126 (D): -4.913 -0.310 -0.088 -0.563 -0.345 0.292 RESID 127 (L): 3.598 0.148 1.027 0.579 -1.388 -0.062 RESID 128 (T): 5.710 -0.615 -0.346 1.929 0.739 0.593 RESID 129 (S): -1.508 -0.044 0.134 0.348 0.730 0.385 RESID 130 (V): -1.631 0.018 -0.561 -0.149 0.555 0.029 RESID 133 (P): ----- ----- 0.783 0.904 0.074 ----- RESID 134 (D): 0.214 0.297 0.793 -0.750 1.577 -0.053 RESID 135 (A): 2.574 -0.551 0.061 3.472 -0.467 0.180 RESID 136 (D): 0.128 -0.207 -1.521 -0.398 -1.251 -0.959 RESID 137 (V): -0.374 0.378 -0.151 -0.063 -0.302 0.210 RESID 138 (E): 0.231 0.045 -1.062 0.465 2.313 -0.702 RESID 139 (L): -0.200 0.085 -0.351 0.072 0.430 -0.379 RESID 140 (T): 0.989 0.197 0.040 0.573 0.033 -0.371 RESID 141 (V): -0.980 -0.578 -1.218 0.881 -0.098 0.323 RESID 142 (A): 0.062 0.343 0.290 0.751 -0.047 -0.381 RESID 143 (F): 2.443 -0.920 0.968 2.300 -0.147 0.509 RESID 144 (P): ----- -0.088 -1.647 0.110 0.850 ----- RESID 145 (A): -2.438 -0.231 -1.600 -0.927 2.875 -1.219 RESID 146 (A): -3.608 -1.112 2.392 0.879 -1.885 0.244 RESID 147 (V): -2.076 -0.047 2.549 -0.224 -0.491 -0.792 RESID 148 (T): -0.311 -0.348 0.904 0.360 -1.443 0.190 RESID 149 (S): -0.382 -0.213 0.691 -0.829 -0.965 -0.718 RESID 150 (T): 1.005 0.446 -2.114 0.249 -2.092 0.072 RESID 151 (N): 0.744 0.142 2.810 -0.617 -1.160 -0.846 RESID 152 (G): 1.593 ----- -0.854 -2.661 ----- 0.743 RESID 153 (D): -5.146 -0.263 0.643 0.633 0.166 0.154 RESID 154 (R): 2.516 0.344 0.869 -0.205 -1.272 -0.080 RESID 155 (I): 1.858 -0.063 0.145 0.356 -1.002 -0.703 RESID 156 (E): 1.657 0.003 0.133 1.343 0.794 0.463 RESID 157 (P): ----- -0.219 1.395 2.185 -0.306 ----- RESID 158 (E): -1.968 -0.074 0.588 1.414 -0.360 -0.012 RESID 159 (V): -1.608 0.660 0.582 0.856 0.526 -0.066 RESID 160 (V): -2.661 0.432 -0.872 -0.869 -0.184 0.004 RESID 161 (Q): 4.418 0.332 0.251 0.474 3.838 0.016 RESID 162 (W): 3.438 -0.123 -0.522 2.987 0.384 0.237 RESID 163 (K): -0.264 -0.052 1.152 -0.038 -0.467 0.132 RESID 164 (L): -1.241 -0.227 0.123 1.473 -1.623 -0.595 RESID 165 (K): 1.825 -0.294 0.169 1.637 0.056 -0.032 RESID 166 (P): ----- 0.040 -0.938 0.631 0.817 ----- RESID 167 (G): -1.054 ----- -0.382 0.680 ----- -1.261 RESID 168 (V): -5.787 0.310 2.069 -0.936 2.909 -0.111 RESID 169 (V): 3.127 -0.063 1.583 2.662 -1.676 0.693 RESID 170 (S): 2.369 0.077 -0.247 2.346 0.782 0.104 RESID 171 (T): -1.475 0.245 0.316 -0.576 1.040 -0.011 RESID 172 (M): -1.808 -0.321 0.758 0.476 0.141 -0.564 RESID 173 (S): -6.414 -0.173 2.066 -0.054 -1.092 -0.082 RESID 174 (A): 1.023 0.355 -0.834 0.857 1.382 -0.273 RESID 175 (Q): -6.629 0.124 -0.728 0.220 0.618 -0.750 RESID 176 (A): -3.159 -0.161 -0.164 0.821 1.639 -0.449 RESID 177 (R): -0.116 1.228 1.841 -0.679 1.698 0.070 RESID 178 (Y): -1.918 0.036 -1.128 1.764 -3.573 -0.211 RESID 179 (T): -3.739 -0.502 -1.993 -0.132 2.176 -0.404 RESID 180 (D): -2.870 -0.308 -0.650 -0.433 -0.833 -0.521 RESID 181 (P): ----- 0.030 0.689 -0.293 0.215 ----- RESID 182 (N): 2.577 0.092 0.978 1.392 0.299 0.567 RESID 183 (T): 3.055 0.333 0.868 -0.807 2.815 -0.664 RESID 184 (R): 1.753 -0.379 ----- ----- ----- -0.712 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 149 Average Difference: 0.522 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 167 Average Difference: 0.011 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 157 Average Difference: -0.021 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 157 Average Difference: -0.380 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 145 Average Difference: -0.351 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 149 Average Difference: 0.057 +/- 0.510 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 123.158 -2.708 RESID 16 (R): HA 4.257 4.257 4.458 -0.201 RESID 16 (R): C 176.490 176.490 175.533 0.957 RESID 16 (R): CA 56.460 56.460 56.209 0.251 RESID 16 (R): CB 30.980 30.980 30.994 -0.014 RESID 16 (R): H 8.246 8.246 8.239 0.007 RESID 17 (E): N 121.190 121.190 123.738 -2.548 RESID 17 (E): HA 4.178 4.178 4.351 -0.173 RESID 17 (E): C 176.230 176.230 175.448 0.782 RESID 17 (E): CA 57.270 57.270 56.050 1.220 RESID 17 (E): CB 30.180 30.180 30.419 -0.239 RESID 17 (E): H 8.598 8.598 8.508 0.090 RESID 18 (N): N 119.050 119.050 123.031 -3.981 RESID 18 (N): HA 4.613 4.613 4.693 -0.080 RESID 18 (N): C 174.970 174.970 173.577 1.393 RESID 18 (N): CA 53.410 53.410 53.542 -0.132 RESID 18 (N): CB 39.000 39.000 39.124 -0.124 RESID 18 (N): H 8.347 8.347 8.544 -0.197 RESID 19 (L): N 122.080 122.080 124.513 -2.433 RESID 19 (L): HA 4.180 4.180 4.593 -0.413 RESID 19 (L): C 176.930 176.930 175.823 1.107 RESID 19 (L): CA 55.570 55.570 54.377 1.193 RESID 19 (L): CB 42.620 42.620 41.828 0.792 RESID 19 (L): H 8.022 8.022 8.178 -0.156 RESID 20 (Y): N 119.750 119.750 119.707 0.043 RESID 20 (Y): HA 4.490 4.490 4.261 0.229 RESID 20 (Y): C 175.560 175.560 177.152 -1.592 RESID 20 (Y): CA 57.950 57.950 60.852 -2.902 RESID 20 (Y): CB 38.850 38.850 39.170 -0.320 RESID 20 (Y): H 8.005 8.005 7.661 0.344 RESID 21 (F): N 121.300 121.300 114.346 6.954 RESID 21 (F): HA 4.537 4.537 4.785 -0.248 RESID 21 (F): C 175.350 175.350 175.740 -0.390 RESID 21 (F): CA 58.210 58.210 56.508 1.702 RESID 21 (F): CB 39.940 39.940 38.974 0.966 RESID 21 (F): H 8.118 8.118 7.164 0.954 RESID 22 (Q): N 122.100 122.100 121.544 0.556 RESID 22 (Q): HA 4.257 4.257 4.379 -0.122 RESID 22 (Q): C 175.760 175.760 175.752 0.008 RESID 22 (Q): CA 56.020 56.020 55.665 0.355 RESID 22 (Q): CB 29.750 29.750 27.796 1.954 RESID 22 (Q): H 8.202 8.202 8.068 0.134 RESID 23 (G): N 108.260 108.260 116.296 -8.036 RESID 23 (G): C 173.340 173.340 172.624 0.716 RESID 23 (G): CA 45.340 45.340 45.102 0.238 RESID 23 (G): H 7.529 7.529 7.854 -0.325 RESID 26 (L): HA 4.882 4.882 4.874 0.008 RESID 26 (L): C 175.590 175.590 175.136 0.454 RESID 26 (L): CA 55.430 55.430 53.755 1.675 RESID 26 (L): CB 46.040 46.040 43.754 2.286 RESID 27 (R): N 127.470 127.470 123.798 3.672 RESID 27 (R): HA 5.102 5.102 5.426 -0.324 RESID 27 (R): C 173.540 173.540 174.197 -0.657 RESID 27 (R): CA 55.200 55.200 54.471 0.729 RESID 27 (R): CB 34.210 34.210 33.630 0.580 RESID 27 (R): H 9.050 9.050 9.237 -0.187 RESID 28 (V): N 126.200 126.200 127.199 -0.999 RESID 28 (V): HA 5.181 5.181 4.896 0.285 RESID 28 (V): C 175.070 175.070 173.854 1.216 RESID 28 (V): CA 60.420 60.420 61.203 -0.783 RESID 28 (V): CB 34.950 34.950 34.069 0.881 RESID 28 (V): H 9.256 9.256 8.897 0.359 RESID 29 (R): N 125.660 125.660 129.143 -3.483 RESID 29 (R): HA 5.261 5.261 5.214 0.047 RESID 29 (R): C 174.450 174.450 173.778 0.672 RESID 29 (R): CA 54.090 54.090 53.388 0.702 RESID 29 (R): CB 34.140 34.140 33.307 0.833 RESID 29 (R): H 8.896 8.896 9.223 -0.327 RESID 30 (A): N 126.340 126.340 130.667 -4.327 RESID 30 (A): HA 5.469 5.469 5.207 0.262 RESID 30 (A): C 175.320 175.320 175.573 -0.253 RESID 30 (A): CA 50.510 50.510 50.276 0.234 RESID 30 (A): CB 22.710 22.710 22.418 0.292 RESID 30 (A): H 8.904 8.904 9.293 -0.389 RESID 31 (S): N 119.770 119.770 118.217 1.553 RESID 31 (S): HA 5.623 5.623 5.641 -0.018 RESID 31 (S): C 173.740 173.740 173.479 0.261 RESID 31 (S): CA 56.240 56.240 57.365 -1.125 RESID 31 (S): CB 64.840 64.840 64.850 -0.011 RESID 31 (S): H 8.985 8.985 9.202 -0.217 RESID 32 (I): N 121.310 121.310 121.155 0.155 RESID 32 (I): HA 5.247 5.247 4.777 0.470 RESID 32 (I): C 174.970 174.970 174.000 0.970 RESID 32 (I): CA 59.510 59.510 59.494 0.016 RESID 32 (I): CB 41.850 41.850 42.099 -0.249 RESID 32 (I): H 8.936 8.936 9.328 -0.392 RESID 33 (T): N 122.930 122.930 120.999 1.931 RESID 33 (T): HA 4.881 4.881 5.355 -0.474 RESID 33 (T): C 172.590 172.590 173.033 -0.443 RESID 33 (T): CA 61.930 61.930 61.555 0.375 RESID 33 (T): CB 71.130 71.130 70.769 0.361 RESID 33 (T): H 9.679 9.679 9.023 0.656 RESID 34 (I): N 128.720 128.720 128.568 0.152 RESID 34 (I): HA 4.615 4.615 4.954 -0.339 RESID 34 (I): C 175.170 175.170 173.576 1.594 RESID 34 (I): CA 60.680 60.680 59.021 1.659 RESID 34 (I): CB 40.430 40.430 40.882 -0.452 RESID 34 (I): H 8.644 8.644 9.061 -0.417 RESID 35 (S): N 125.340 125.340 123.827 1.513 RESID 35 (S): HA 4.897 4.897 4.967 -0.070 RESID 35 (S): C 173.700 173.700 173.832 -0.132 RESID 35 (S): CA 56.370 56.370 55.241 1.129 RESID 35 (S): CB 64.510 64.510 64.448 0.062 RESID 35 (S): H 9.413 9.413 9.100 0.313 RESID 36 (P): C 175.420 175.420 176.866 -1.446 RESID 36 (P): CA 64.680 64.680 64.331 0.350 RESID 36 (P): CB 31.770 31.770 31.609 0.161 RESID 37 (D): N 114.040 114.040 118.291 -4.251 RESID 37 (D): HA 4.642 4.642 4.556 0.086 RESID 37 (D): C 173.770 173.770 175.998 -2.228 RESID 37 (D): CA 53.490 53.490 54.462 -0.972 RESID 37 (D): CB 40.490 40.490 41.000 -0.510 RESID 37 (D): H 7.679 7.679 7.496 0.183 RESID 38 (D): N 116.030 116.030 116.972 -0.942 RESID 38 (D): HA 3.969 3.969 4.178 -0.209 RESID 38 (D): C 172.640 172.640 173.900 -1.260 RESID 38 (D): CA 55.550 55.550 55.181 0.369 RESID 38 (D): CB 36.360 36.360 39.703 -3.343 RESID 38 (D): H 8.368 8.368 7.934 0.434 RESID 39 (L): N 113.820 113.820 119.174 -5.354 RESID 39 (L): HA 5.232 5.232 5.505 -0.273 RESID 39 (L): C 177.910 177.910 174.657 3.253 RESID 39 (L): CA 52.750 52.750 53.557 -0.807 RESID 39 (L): CB 45.250 45.250 44.460 0.790 RESID 39 (L): H 7.086 7.086 7.268 -0.182 RESID 40 (V): N 122.460 122.460 128.557 -6.097 RESID 40 (V): HA 5.035 5.035 4.641 0.394 RESID 40 (V): C 175.160 175.160 175.075 0.085 RESID 40 (V): CA 62.090 62.090 61.477 0.613 RESID 40 (V): CB 34.410 34.410 34.130 0.279 RESID 40 (V): H 10.020 10.020 9.274 0.746 RESID 41 (S): N 121.400 121.400 118.784 2.616 RESID 41 (S): HA 5.077 5.077 4.834 0.243 RESID 41 (S): C 171.710 171.710 173.019 -1.309 RESID 41 (S): CA 56.500 56.500 56.751 -0.251 RESID 41 (S): CB 66.850 66.850 66.028 0.822 RESID 41 (S): H 8.858 8.858 8.970 -0.112 RESID 42 (G): N 108.790 108.790 106.305 2.485 RESID 42 (G): C 170.990 170.990 170.820 0.170 RESID 42 (G): CA 47.100 47.100 45.505 1.595 RESID 42 (G): H 7.738 7.738 8.094 -0.356 RESID 43 (E): N 117.740 117.740 117.953 -0.213 RESID 43 (E): HA 5.418 5.418 5.360 0.058 RESID 43 (E): C 175.080 175.080 174.561 0.519 RESID 43 (E): CA 54.470 54.470 54.780 -0.310 RESID 43 (E): CB 34.550 34.550 33.892 0.658 RESID 43 (E): H 8.506 8.506 8.640 -0.134 RESID 44 (I): N 122.500 122.500 122.497 0.003 RESID 44 (I): HA 5.020 5.020 4.503 0.517 RESID 44 (I): C 174.100 174.100 174.179 -0.079 RESID 44 (I): CA 59.930 59.930 60.364 -0.434 RESID 44 (I): CB 43.270 43.270 40.735 2.535 RESID 44 (I): H 9.355 9.355 9.242 0.113 RESID 45 (I): N 126.970 126.970 128.663 -1.693 RESID 45 (I): HA 4.211 4.211 4.346 -0.135 RESID 45 (I): C 173.920 173.920 173.895 0.025 RESID 45 (I): CA 60.690 60.690 59.619 1.071 RESID 45 (I): CB 41.580 41.580 39.293 2.287 RESID 45 (I): H 9.053 9.053 9.056 -0.003 RESID 46 (A): N 128.540 128.540 130.970 -2.430 RESID 46 (A): HA 4.950 4.950 5.099 -0.149 RESID 46 (A): C 173.270 173.270 175.143 -1.873 RESID 46 (A): CA 50.840 50.840 49.949 0.891 RESID 46 (A): CB 21.020 21.020 20.600 0.420 RESID 46 (A): H 8.611 8.611 9.111 -0.500 RESID 47 (A): N 124.920 124.920 126.297 -1.377 RESID 47 (A): HA 5.210 5.210 4.780 0.430 RESID 47 (A): C 173.720 173.720 175.004 -1.284 RESID 47 (A): CA 51.160 51.160 50.499 0.661 RESID 47 (A): CB 24.340 24.340 22.146 2.194 RESID 47 (A): H 9.068 9.068 9.122 -0.054 RESID 48 (A): N 120.770 120.770 126.746 -5.976 RESID 48 (A): HA 5.609 5.609 5.227 0.382 RESID 48 (A): C 173.850 173.850 175.935 -2.085 RESID 48 (A): CA 51.160 51.160 49.744 1.416 RESID 48 (A): CB 23.920 23.920 22.468 1.452 RESID 48 (A): H 9.460 9.460 9.199 0.261 RESID 53 (S): C 174.960 174.960 174.955 0.005 RESID 53 (S): CA 61.450 61.450 60.439 1.011 RESID 53 (S): CB 63.490 63.490 63.160 0.330 RESID 54 (K): N 120.010 120.010 119.714 0.296 RESID 54 (K): HA 4.434 4.434 4.321 0.113 RESID 54 (K): C 176.020 176.020 176.164 -0.144 RESID 54 (K): CA 55.670 55.670 56.621 -0.951 RESID 54 (K): CB 32.790 32.790 32.474 0.316 RESID 54 (K): H 8.065 8.065 7.939 0.126 RESID 55 (D): N 121.500 121.500 122.455 -0.955 RESID 55 (D): HA 4.570 4.570 4.710 -0.140 RESID 55 (D): C 176.210 176.210 175.561 0.649 RESID 55 (D): CA 54.590 54.590 54.653 -0.063 RESID 55 (D): CB 42.120 42.120 40.666 1.454 RESID 55 (D): H 7.342 7.342 7.510 -0.168 RESID 56 (T): N 115.620 115.620 118.926 -3.306 RESID 56 (T): HA 4.351 4.351 4.373 -0.022 RESID 56 (T): C 175.850 175.850 173.633 2.217 RESID 56 (T): CA 61.770 61.770 61.380 0.390 RESID 56 (T): CB 69.370 69.370 69.616 -0.246 RESID 56 (T): H 8.279 8.279 7.668 0.611 RESID 57 (G): N 109.740 109.740 108.767 0.973 RESID 57 (G): C 171.580 171.580 171.923 -0.343 RESID 57 (G): CA 45.570 45.570 44.496 1.074 RESID 57 (G): H 8.392 8.392 7.507 0.885 RESID 58 (P): HA 4.242 4.242 4.388 -0.146 RESID 58 (P): C 175.250 175.250 176.663 -1.413 RESID 58 (P): CA 63.580 63.580 62.828 0.752 RESID 58 (P): CB 32.650 32.650 32.219 0.431 RESID 59 (A): N 125.720 125.720 126.086 -0.366 RESID 59 (A): HA 4.551 4.551 4.236 0.315 RESID 59 (A): C 177.290 177.290 177.063 0.227 RESID 59 (A): CA 50.910 50.910 52.103 -1.193 RESID 59 (A): CB 21.770 21.770 19.466 2.304 RESID 59 (A): H 8.519 8.519 8.297 0.222 RESID 60 (L): N 121.740 121.740 120.972 0.768 RESID 60 (L): HA 4.784 4.784 4.522 0.262 RESID 60 (L): C 175.420 175.420 176.388 -0.968 RESID 60 (L): CA 53.280 53.280 54.701 -1.421 RESID 60 (L): CB 42.590 42.590 44.309 -1.720 RESID 60 (L): H 8.363 8.363 8.066 0.297 RESID 61 (D): N 117.480 117.480 123.035 -5.555 RESID 61 (D): HA 4.559 4.559 4.796 -0.237 RESID 61 (D): C 177.190 177.190 175.600 1.590 RESID 61 (D): CA 53.890 53.890 53.147 0.743 RESID 61 (D): CB 41.170 41.170 41.609 -0.439 RESID 61 (D): H 7.758 7.758 8.611 -0.853 RESID 62 (G): N 109.820 109.820 110.406 -0.586 RESID 62 (G): C 173.360 173.360 173.835 -0.475 RESID 62 (G): CA 45.130 45.130 44.818 0.312 RESID 62 (G): H 8.656 8.656 8.114 0.542 RESID 63 (D): N 121.160 121.160 119.983 1.177 RESID 63 (D): HA 4.502 4.502 4.258 0.244 RESID 63 (D): C 176.020 176.020 174.962 1.058 RESID 63 (D): CA 55.100 55.100 54.635 0.465 RESID 63 (D): CB 41.720 41.720 40.251 1.469 RESID 63 (D): H 8.099 8.099 8.175 -0.076 RESID 64 (V): N 114.530 114.530 119.398 -4.868 RESID 64 (V): HA 4.441 4.441 4.540 -0.099 RESID 64 (V): C 175.410 175.410 173.842 1.568 RESID 64 (V): CA 57.510 57.510 58.224 -0.714 RESID 64 (V): CB 33.800 33.800 33.153 0.647 RESID 64 (V): H 7.721 7.721 7.660 0.061 RESID 65 (P): HA 4.475 4.475 4.319 0.156 RESID 66 (F): N 113.770 113.770 111.496 2.274 RESID 66 (F): HA 5.285 5.285 4.967 0.318 RESID 66 (F): H 5.717 5.717 7.292 -1.575 RESID 67 (S): N 116.550 116.550 118.171 -1.621 RESID 67 (S): HA 4.037 4.037 3.988 0.049 RESID 67 (S): C 175.300 175.300 176.370 -1.070 RESID 67 (S): CA 63.030 63.030 62.944 0.086 RESID 67 (S): H 7.521 7.521 7.703 -0.182 RESID 68 (Q): N 120.360 120.360 118.214 2.146 RESID 68 (Q): HA 4.421 4.421 4.231 0.190 RESID 68 (Q): C 177.110 177.110 176.559 0.551 RESID 68 (Q): CA 58.130 58.130 57.882 0.248 RESID 68 (Q): CB 27.340 27.340 27.975 -0.635 RESID 68 (Q): H 9.197 9.197 8.716 0.481 RESID 69 (K): N 118.620 118.620 117.560 1.060 RESID 69 (K): HA 4.598 4.598 4.558 0.040 RESID 69 (K): C 175.180 175.180 174.612 0.568 RESID 69 (K): CA 57.480 57.480 56.386 1.094 RESID 69 (K): CB 34.170 34.170 34.592 -0.422 RESID 69 (K): H 8.465 8.465 8.149 0.316 RESID 70 (V): N 117.230 117.230 120.104 -2.874 RESID 70 (V): HA 4.979 4.979 4.755 0.224 RESID 70 (V): C 173.500 173.500 173.945 -0.445 RESID 70 (V): CA 60.820 60.820 59.785 1.035 RESID 70 (V): CB 35.320 35.320 34.197 1.123 RESID 70 (V): H 7.585 7.585 7.742 -0.157 RESID 71 (A): N 129.280 129.280 133.406 -4.126 RESID 71 (A): HA 4.936 4.936 4.670 0.266 RESID 71 (A): C 177.020 177.020 175.820 1.200 RESID 71 (A): CA 51.320 51.320 51.085 0.235 RESID 71 (A): CB 21.190 21.190 19.116 2.074 RESID 71 (A): H 9.009 9.009 9.254 -0.245 RESID 72 (V): N 127.330 127.330 125.661 1.669 RESID 72 (V): HA 5.163 5.163 5.245 -0.082 RESID 72 (V): C 175.860 175.860 175.090 0.770 RESID 72 (V): CA 61.880 61.880 60.630 1.250 RESID 72 (V): CB 33.630 33.630 33.467 0.163 RESID 72 (V): H 9.082 9.082 8.272 0.810 RESID 73 (S): N 122.040 122.040 123.999 -1.959 RESID 73 (S): HA 4.951 4.951 4.798 0.153 RESID 73 (S): C 173.460 173.460 172.140 1.320 RESID 73 (S): CA 57.220 57.220 56.853 0.367 RESID 73 (S): CB 66.700 66.700 66.493 0.207 RESID 73 (S): H 9.520 9.520 9.206 0.314 RESID 74 (N): N 119.030 119.030 119.521 -0.491 RESID 74 (N): HA 5.005 5.005 4.894 0.111 RESID 74 (N): C 174.040 174.040 174.398 -0.358 RESID 74 (N): CA 54.590 54.590 53.528 1.062 RESID 74 (N): CB 39.580 39.580 39.696 -0.116 RESID 74 (N): H 8.713 8.713 8.544 0.169 RESID 75 (Y): N 124.580 124.580 127.612 -3.032 RESID 75 (Y): HA 4.582 4.582 4.680 -0.098 RESID 75 (Y): C 173.570 173.570 173.496 0.074 RESID 75 (Y): CA 57.480 57.480 57.359 0.120 RESID 75 (Y): CB 42.490 42.490 41.274 1.216 RESID 75 (Y): H 8.409 8.409 9.291 -0.882 RESID 76 (D): N 128.860 128.860 130.583 -1.723 RESID 76 (D): HA 5.093 5.093 5.121 -0.028 RESID 76 (D): C 174.750 174.750 174.229 0.521 RESID 76 (D): CA 53.420 53.420 53.505 -0.085 RESID 76 (D): CB 41.880 41.880 42.436 -0.556 RESID 76 (D): H 8.057 8.057 8.328 -0.271 RESID 77 (S): N 117.800 117.800 121.117 -3.317 RESID 77 (S): HA 4.373 4.373 4.591 -0.218 RESID 77 (S): C 174.680 174.680 173.220 1.460 RESID 77 (S): CA 58.980 58.980 58.144 0.836 RESID 77 (S): CB 65.220 65.220 64.716 0.504 RESID 77 (S): H 7.594 7.594 8.681 -1.087 RESID 78 (D): N 123.410 123.410 124.012 -0.602 RESID 78 (D): HA 4.347 4.347 4.437 -0.090 RESID 78 (D): C 174.720 174.720 176.069 -1.349 RESID 78 (D): CA 55.970 55.970 55.295 0.674 RESID 78 (D): CB 40.190 40.190 40.471 -0.281 RESID 78 (D): H 9.089 9.089 8.975 0.114 RESID 79 (G): N 105.240 105.240 102.936 2.304 RESID 79 (G): C 173.930 173.930 174.229 -0.299 RESID 79 (G): CA 45.420 45.420 44.915 0.505 RESID 79 (G): H 8.631 8.631 8.444 0.187 RESID 80 (Y): N 118.850 118.850 120.434 -1.584 RESID 80 (Y): HA 4.408 4.408 4.959 -0.551 RESID 80 (Y): C 175.200 175.200 174.479 0.721 RESID 80 (Y): CA 58.260 58.260 58.049 0.211 RESID 80 (Y): CB 40.730 40.730 41.068 -0.338 RESID 80 (Y): H 8.228 8.228 7.857 0.371 RESID 81 (V): N 114.830 114.830 115.522 -0.692 RESID 81 (V): HA 5.346 5.346 5.483 -0.137 RESID 81 (V): C 175.580 175.580 175.407 0.173 RESID 81 (V): CA 59.310 59.310 59.563 -0.253 RESID 81 (V): CB 35.590 35.590 34.534 1.056 RESID 81 (V): H 9.058 9.058 9.121 -0.063 RESID 82 (G): N 110.680 110.680 113.058 -2.378 RESID 82 (G): C 174.230 174.230 172.496 1.734 RESID 82 (G): CA 46.930 46.930 45.889 1.041 RESID 82 (G): H 8.439 8.439 9.268 -0.829 RESID 83 (S): N 122.560 122.560 115.540 7.020 RESID 83 (S): HA 5.473 5.473 5.444 0.029 RESID 83 (S): C 169.920 169.920 172.880 -2.960 RESID 83 (S): CA 58.130 58.130 56.755 1.375 RESID 83 (S): CB 67.720 67.720 67.006 0.714 RESID 83 (S): H 9.289 9.289 8.755 0.534 RESID 84 (Q): N 121.660 121.660 118.491 3.169 RESID 84 (Q): HA 5.439 5.439 5.444 -0.005 RESID 84 (Q): C 173.290 173.290 173.921 -0.631 RESID 84 (Q): CA 53.350 53.350 53.833 -0.483 RESID 84 (Q): CB 32.750 32.750 33.177 -0.427 RESID 84 (Q): H 9.227 9.227 9.311 -0.084 RESID 85 (A): N 125.650 125.650 126.006 -0.356 RESID 85 (A): HA 5.647 5.647 5.143 0.504 RESID 85 (A): C 175.950 175.950 175.286 0.664 RESID 85 (A): CA 50.070 50.070 50.528 -0.458 RESID 85 (A): CB 23.150 23.150 21.406 1.744 RESID 85 (A): H 9.565 9.565 9.311 0.254 RESID 86 (V): N 120.460 120.460 126.438 -5.978 RESID 86 (V): HA 4.892 4.892 4.681 0.211 RESID 86 (V): C 175.330 175.330 174.831 0.499 RESID 86 (V): CA 61.020 61.020 61.351 -0.331 RESID 86 (V): CB 34.580 34.580 32.535 2.045 RESID 86 (V): H 8.831 8.831 9.153 -0.322 RESID 87 (F): N 122.820 122.820 125.767 -2.947 RESID 87 (F): HA 6.118 6.118 5.780 0.338 RESID 87 (F): C 174.680 174.680 174.016 0.664 RESID 87 (F): CA 54.270 54.270 54.748 -0.478 RESID 87 (F): CB 42.700 42.700 42.786 -0.086 RESID 87 (F): H 8.367 8.367 8.988 -0.621 RESID 88 (S): N 114.380 114.380 114.734 -0.354 RESID 88 (S): HA 4.943 4.943 4.642 0.301 RESID 88 (S): C 172.100 172.100 173.721 -1.621 RESID 88 (S): CA 57.410 57.410 57.474 -0.064 RESID 88 (S): CB 66.090 66.090 65.937 0.153 RESID 88 (S): H 8.317 8.317 8.845 -0.528 RESID 89 (D): N 120.080 120.080 118.781 1.299 RESID 89 (D): HA 4.026 4.026 4.326 -0.300 RESID 89 (D): C 175.650 175.650 175.169 0.481 RESID 89 (D): CA 56.040 56.040 55.443 0.597 RESID 89 (D): CB 38.980 38.980 40.463 -1.483 RESID 89 (D): H 8.373 8.373 8.506 -0.133 RESID 90 (L): N 120.920 120.920 116.398 4.522 RESID 90 (L): HA 4.327 4.327 5.018 -0.691 RESID 90 (L): C 177.990 177.990 177.027 0.963 RESID 90 (L): CA 55.910 55.910 53.816 2.094 RESID 90 (L): CB 42.610 42.610 43.931 -1.321 RESID 90 (L): H 9.440 9.440 8.115 1.325 RESID 91 (T): N 110.970 110.970 114.273 -3.303 RESID 91 (T): HA 4.652 4.652 5.193 -0.541 RESID 91 (T): C 176.640 176.640 176.348 0.292 RESID 91 (T): CA 60.620 60.620 59.027 1.593 RESID 91 (T): CB 70.760 70.760 71.113 -0.353 RESID 91 (T): H 8.745 8.745 8.797 -0.052 RESID 92 (F): N 119.220 119.220 124.895 -5.675 RESID 92 (F): HA 4.320 4.320 4.085 0.235 RESID 92 (F): C 178.830 178.830 176.363 2.467 RESID 92 (F): CA 58.200 58.200 61.647 -3.447 RESID 92 (F): CB 36.020 36.020 39.254 -3.234 RESID 92 (F): H 9.378 9.378 8.785 0.593 RESID 93 (A): N 118.700 118.700 119.607 -0.907 RESID 93 (A): HA 4.234 4.234 3.895 0.339 RESID 93 (A): C 179.900 179.900 178.417 1.483 RESID 93 (A): CA 54.270 54.270 54.268 0.002 RESID 93 (A): CB 19.170 19.170 18.377 0.793 RESID 93 (A): H 8.036 8.036 8.280 -0.244 RESID 94 (E): N 118.280 118.280 117.267 1.013 RESID 94 (E): HA 3.966 3.966 3.998 -0.032 RESID 94 (E): C 177.370 177.370 177.887 -0.517 RESID 94 (E): CA 58.000 58.000 57.258 0.742 RESID 94 (E): CB 30.250 30.250 29.133 1.117 RESID 94 (E): H 7.455 7.455 7.676 -0.221 RESID 95 (L): N 117.740 117.740 122.279 -4.539 RESID 95 (L): HA 3.840 3.840 3.974 -0.135 RESID 95 (L): C 177.290 177.290 175.341 1.949 RESID 95 (L): CA 59.900 59.900 59.404 0.496 RESID 95 (L): H 7.121 7.121 7.152 -0.031 RESID 96 (P): C 179.870 179.870 178.709 1.161 RESID 96 (P): CA 65.800 65.800 65.257 0.543 RESID 96 (P): CB 31.600 31.600 30.942 0.658 RESID 97 (Q): N 114.090 114.090 118.093 -4.003 RESID 97 (Q): HA 4.187 4.187 4.112 0.075 RESID 97 (Q): C 177.900 177.900 178.463 -0.563 RESID 97 (Q): CA 57.670 57.670 58.791 -1.121 RESID 97 (Q): CB 29.000 29.000 28.849 0.151 RESID 97 (Q): H 7.787 7.787 7.631 0.156 RESID 98 (L): N 119.820 119.820 115.366 4.454 RESID 98 (L): HA 3.915 3.915 4.466 -0.551 RESID 98 (L): C 178.030 178.030 177.596 0.434 RESID 98 (L): CA 57.670 57.670 57.032 0.637 RESID 98 (L): CB 42.440 42.440 41.150 1.290 RESID 98 (L): H 8.086 8.086 8.267 -0.181 RESID 99 (A): N 118.210 118.210 121.511 -3.301 RESID 99 (A): HA 3.807 3.807 4.010 -0.203 RESID 99 (A): C 177.090 177.090 179.091 -2.001 RESID 99 (A): CA 54.730 54.730 54.674 0.056 RESID 99 (A): CB 18.400 18.400 18.056 0.344 RESID 99 (A): H 7.349 7.349 7.750 -0.401 RESID 100 (N): N 112.410 112.410 117.300 -4.890 RESID 100 (N): HA 4.374 4.374 4.346 0.028 RESID 100 (N): C 176.240 176.240 177.857 -1.617 RESID 100 (N): CA 54.270 54.270 56.561 -2.291 RESID 100 (N): CB 38.620 38.620 38.055 0.565 RESID 100 (N): H 7.443 7.443 7.615 -0.172 RESID 101 (M): N 115.650 115.650 121.291 -5.641 RESID 101 (M): HA 3.738 3.738 4.249 -0.511 RESID 101 (M): C 176.070 176.070 178.812 -2.742 RESID 101 (M): CA 59.510 59.510 59.263 0.247 RESID 101 (M): CB 35.170 35.170 32.562 2.608 RESID 101 (M): H 7.733 7.733 7.764 -0.031 RESID 102 (N): N 114.600 114.600 117.710 -3.110 RESID 102 (N): HA 4.832 4.832 4.402 0.430 RESID 102 (N): C 174.870 174.870 177.925 -3.055 RESID 102 (N): CA 53.610 53.610 56.189 -2.579 RESID 102 (N): CB 42.930 42.930 38.185 4.745 RESID 102 (N): H 7.189 7.189 8.012 -0.823 RESID 103 (S): C 175.690 175.690 176.451 -0.761 RESID 103 (S): CA 61.540 61.540 61.565 -0.025 RESID 103 (S): CB 63.350 63.350 62.449 0.901 RESID 104 (D): N 121.490 121.490 122.915 -1.425 RESID 104 (D): HA 4.750 4.750 4.471 0.279 RESID 104 (D): C 176.290 176.290 177.176 -0.886 RESID 104 (D): CA 56.560 56.560 56.588 -0.028 RESID 104 (D): CB 41.330 41.330 40.894 0.436 RESID 104 (D): H 8.761 8.761 7.866 0.895 RESID 105 (A): N 121.330 121.330 119.327 2.003 RESID 105 (A): HA 4.352 4.352 4.478 -0.126 RESID 105 (A): C 175.950 175.950 177.262 -1.312 RESID 105 (A): CA 51.970 51.970 52.634 -0.664 RESID 105 (A): CB 18.890 18.890 19.873 -0.983 RESID 105 (A): H 7.847 7.847 7.742 0.105 RESID 106 (A): N 120.580 120.580 121.140 -0.560 RESID 106 (A): HA 4.117 4.117 4.464 -0.347 RESID 106 (A): C 178.440 178.440 178.148 0.292 RESID 106 (A): CA 54.460 54.460 52.076 2.384 RESID 106 (A): CB 19.200 19.200 20.172 -0.972 RESID 106 (A): H 7.183 7.183 7.568 -0.385 RESID 107 (G): N 106.130 106.130 108.118 -1.988 RESID 107 (G): C 174.310 174.310 173.584 0.726 RESID 107 (G): CA 45.750 45.750 45.405 0.345 RESID 107 (G): H 8.554 8.554 8.563 -0.009 RESID 108 (V): N 121.330 121.330 114.885 6.445 RESID 108 (V): HA 4.525 4.525 4.558 -0.033 RESID 108 (V): C 174.360 174.360 174.302 0.058 RESID 108 (V): CA 61.740 61.740 60.353 1.387 RESID 108 (V): CB 32.950 32.950 33.385 -0.435 RESID 108 (V): H 7.806 7.806 7.184 0.622 RESID 109 (N): N 124.120 124.120 122.232 1.888 RESID 109 (N): HA 4.991 4.991 4.996 -0.005 RESID 109 (N): C 172.880 172.880 173.372 -0.492 RESID 109 (N): CA 52.830 52.830 52.737 0.093 RESID 109 (N): CB 42.690 42.690 41.164 1.526 RESID 109 (N): H 8.617 8.617 9.020 -0.403 RESID 110 (L): N 124.250 124.250 125.427 -1.177 RESID 110 (L): HA 4.768 4.768 4.513 0.255 RESID 110 (L): C 173.470 173.470 175.611 -2.141 RESID 110 (L): CA 54.990 54.990 54.662 0.328 RESID 110 (L): CB 45.600 45.600 44.287 1.313 RESID 110 (L): H 7.885 7.885 8.310 -0.425 RESID 111 (S): N 116.380 116.380 119.583 -3.203 RESID 111 (S): HA 4.711 4.711 4.701 0.010 RESID 111 (S): C 172.350 172.350 172.903 -0.553 RESID 111 (S): CA 56.890 56.890 57.240 -0.350 RESID 111 (S): CB 66.410 66.410 64.001 2.409 RESID 111 (S): H 8.681 8.681 8.802 -0.121 RESID 112 (L): N 125.080 125.080 127.459 -2.379 RESID 112 (L): HA 5.078 5.078 5.250 -0.172 RESID 112 (L): C 174.950 174.950 175.449 -0.499 RESID 112 (L): CA 53.480 53.480 54.197 -0.717 RESID 112 (L): CB 46.060 46.060 45.046 1.014 RESID 112 (L): H 8.482 8.482 8.507 -0.025 RESID 113 (R): N 119.310 119.310 126.236 -6.926 RESID 113 (R): HA 4.835 4.835 4.883 -0.048 RESID 113 (R): C 173.170 173.170 174.305 -1.135 RESID 113 (R): CA 54.530 54.530 54.323 0.207 RESID 113 (R): CB 34.090 34.090 33.935 0.155 RESID 113 (R): H 8.471 8.471 9.136 -0.665 RESID 114 (R): N 122.950 122.950 122.083 0.867 RESID 114 (R): HA 5.274 5.274 4.537 0.737 RESID 114 (R): C 175.810 175.810 175.817 -0.007 RESID 114 (R): CA 54.660 54.660 55.733 -1.073 RESID 114 (R): CB 32.870 32.870 31.600 1.270 RESID 114 (R): H 8.976 8.976 8.706 0.270 RESID 115 (N): N 126.960 126.960 124.976 1.984 RESID 115 (N): HA 4.912 4.912 4.888 0.024 RESID 115 (N): C 175.230 175.230 174.940 0.290 RESID 115 (N): CA 51.910 51.910 51.449 0.461 RESID 115 (N): CB 39.970 39.970 38.895 1.075 RESID 115 (N): H 9.446 9.446 8.991 0.455 RESID 116 (G): N 116.850 116.850 114.474 2.376 RESID 116 (G): H 9.171 9.171 8.325 0.846 RESID 117 (N): N 125.360 125.360 122.195 3.165 RESID 117 (N): HA 4.425 4.425 4.549 -0.124 RESID 117 (N): C 172.050 172.050 175.142 -3.092 RESID 117 (N): CA 53.090 53.090 54.389 -1.299 RESID 117 (N): CB 38.690 38.690 39.842 -1.152 RESID 117 (N): H 8.802 8.802 8.382 0.420 RESID 118 (I): N 118.420 118.420 114.321 4.099 RESID 118 (I): HA 4.613 4.613 4.395 0.218 RESID 118 (I): C 174.560 174.560 173.733 0.827 RESID 118 (I): CA 60.160 60.160 60.288 -0.128 RESID 118 (I): CB 40.180 40.180 40.314 -0.134 RESID 118 (I): H 7.661 7.661 7.855 -0.194 RESID 119 (V): N 127.270 127.270 123.287 3.983 RESID 119 (V): HA 4.778 4.778 4.743 0.035 RESID 119 (V): C 174.400 174.400 175.210 -0.810 RESID 119 (V): CA 62.130 62.130 60.707 1.423 RESID 119 (V): CB 34.290 34.290 34.396 -0.106 RESID 119 (V): H 8.921 8.921 8.928 -0.007 RESID 120 (I): N 125.190 125.190 121.058 4.132 RESID 120 (I): HA 4.642 4.642 4.969 -0.327 RESID 120 (I): C 174.760 174.760 173.496 1.264 RESID 120 (I): CA 61.080 61.080 59.465 1.615 RESID 120 (I): CB 42.340 42.340 41.245 1.095 RESID 120 (I): H 8.966 8.966 9.218 -0.252 RESID 121 (L): N 130.790 130.790 126.169 4.621 RESID 121 (L): HA 5.255 5.255 5.412 -0.157 RESID 121 (L): C 175.620 175.620 174.598 1.022 RESID 121 (L): CA 53.870 53.870 53.297 0.573 RESID 121 (L): CB 45.380 45.380 45.542 -0.162 RESID 121 (L): H 9.469 9.469 8.981 0.488 RESID 122 (E): N 127.240 127.240 126.905 0.335 RESID 122 (E): HA 5.065 5.065 4.896 0.169 RESID 122 (E): C 175.150 175.150 174.590 0.560 RESID 122 (E): CA 55.380 55.380 54.940 0.440 RESID 122 (E): CB 33.820 33.820 33.605 0.215 RESID 122 (E): H 8.737 8.737 9.146 -0.409 RESID 123 (G): N 110.660 110.660 112.624 -1.964 RESID 123 (G): C 172.210 172.210 172.239 -0.029 RESID 123 (G): CA 45.360 45.360 44.783 0.577 RESID 123 (G): H 8.926 8.926 9.150 -0.224 RESID 124 (R): N 122.760 122.760 118.641 4.119 RESID 124 (R): HA 4.971 4.971 4.737 0.234 RESID 124 (R): C 173.450 173.450 173.713 -0.263 RESID 124 (R): CA 55.640 55.640 54.884 0.756 RESID 124 (R): CB 34.020 34.020 35.684 -1.664 RESID 124 (R): H 8.960 8.960 9.108 -0.148 RESID 125 (A): N 125.310 125.310 123.526 1.784 RESID 125 (A): HA 4.802 4.802 4.760 0.042 RESID 125 (A): C 174.180 174.180 174.986 -0.806 RESID 125 (A): CA 51.060 51.060 50.483 0.577 RESID 125 (A): CB 22.120 22.120 21.936 0.184 RESID 125 (A): H 8.798 8.798 8.927 -0.129 RESID 126 (D): N 122.090 122.090 123.716 -1.626 RESID 126 (D): HA 4.685 4.685 4.988 -0.303 RESID 126 (D): C 175.550 175.550 176.196 -0.646 RESID 126 (D): CA 53.550 53.550 53.101 0.449 RESID 126 (D): CB 40.850 40.850 41.587 -0.737 RESID 126 (D): H 8.538 8.538 8.288 0.250 RESID 127 (L): N 126.040 126.040 119.774 6.266 RESID 127 (L): HA 4.715 4.715 4.970 -0.255 RESID 127 (L): C 179.010 179.010 177.337 1.673 RESID 127 (L): CA 54.920 54.920 54.750 0.170 RESID 127 (L): CB 40.180 40.180 42.183 -2.003 RESID 127 (L): H 7.633 7.633 7.697 -0.064 RESID 128 (T): N 117.300 117.300 117.511 -0.211 RESID 128 (T): HA 3.431 3.431 4.097 -0.666 RESID 128 (T): C 176.060 176.060 176.154 -0.094 RESID 128 (T): CA 66.910 66.910 66.943 -0.033 RESID 128 (T): CB 69.320 69.320 68.423 0.897 RESID 128 (T): H 8.946 8.946 8.120 0.826 RESID 129 (S): N 114.130 114.130 116.891 -2.761 RESID 129 (S): HA 4.438 4.438 4.499 -0.061 RESID 129 (S): C 173.830 173.830 174.428 -0.598 RESID 129 (S): CA 58.980 58.980 57.260 1.720 RESID 129 (S): CB 63.840 63.840 62.561 1.279 RESID 129 (S): H 8.562 8.562 8.117 0.445 RESID 130 (V): N 122.310 122.310 118.472 3.838 RESID 130 (V): HA 4.022 4.022 4.303 -0.281 RESID 130 (V): C 175.000 175.000 176.029 -1.029 RESID 130 (V): CA 62.590 62.590 62.001 0.589 RESID 130 (V): CB 31.930 31.930 32.394 -0.464 RESID 130 (V): H 7.425 7.425 7.323 0.102 RESID 133 (P): C 177.250 177.250 176.730 0.520 RESID 133 (P): CA 64.420 64.420 64.307 0.113 RESID 133 (P): CB 32.260 32.260 32.091 0.169 RESID 134 (D): N 117.360 117.360 119.068 -1.708 RESID 134 (D): HA 4.846 4.846 4.628 0.218 RESID 134 (D): C 175.760 175.760 175.984 -0.224 RESID 134 (D): CA 53.940 53.940 53.073 0.867 RESID 134 (D): CB 41.870 41.870 41.152 0.718 RESID 134 (D): H 8.348 8.348 7.899 0.449 RESID 135 (A): N 123.540 123.540 122.375 1.165 RESID 135 (A): HA 4.283 4.283 4.353 -0.070 RESID 135 (A): C 176.200 176.200 176.611 -0.411 RESID 135 (A): CA 54.270 54.270 52.053 2.217 RESID 135 (A): CB 19.890 19.890 19.761 0.129 RESID 135 (A): H 7.338 7.338 7.431 -0.093 RESID 136 (D): N 124.730 124.730 123.256 1.474 RESID 136 (D): HA 4.669 4.669 4.839 -0.170 RESID 136 (D): C 173.480 173.480 174.741 -1.261 RESID 136 (D): CA 53.220 53.220 53.587 -0.367 RESID 136 (D): CB 42.540 42.540 43.901 -1.361 RESID 136 (D): H 8.066 8.066 8.808 -0.742 RESID 137 (V): N 125.150 125.150 125.720 -0.570 RESID 137 (V): HA 5.207 5.207 5.032 0.175 RESID 137 (V): C 174.550 174.550 173.940 0.610 RESID 137 (V): CA 61.020 61.020 61.065 -0.045 RESID 137 (V): CB 33.350 33.350 35.114 -1.764 RESID 137 (V): H 8.764 8.764 8.639 0.125 RESID 138 (E): N 126.880 126.880 127.335 -0.455 RESID 138 (E): HA 5.424 5.424 5.521 -0.097 RESID 138 (E): C 173.470 173.470 174.088 -0.618 RESID 138 (E): CA 55.250 55.250 54.400 0.850 RESID 138 (E): CB 36.250 36.250 34.386 1.864 RESID 138 (E): H 8.521 8.521 9.336 -0.815 RESID 139 (L): N 126.920 126.920 127.662 -0.742 RESID 139 (L): HA 5.597 5.597 5.299 0.298 RESID 139 (L): C 174.620 174.620 174.764 -0.144 RESID 139 (L): CA 53.480 53.480 53.947 -0.467 RESID 139 (L): CB 46.330 46.330 46.213 0.117 RESID 139 (L): H 8.917 8.917 9.338 -0.421 RESID 140 (T): N 124.170 124.170 122.692 1.478 RESID 140 (T): HA 5.452 5.452 5.225 0.227 RESID 140 (T): C 173.350 173.350 173.205 0.145 RESID 140 (T): CA 62.520 62.520 61.648 0.872 RESID 140 (T): CB 71.080 71.080 71.045 0.035 RESID 140 (T): H 9.026 9.026 9.125 -0.099 RESID 141 (V): N 126.100 126.100 126.501 -0.401 RESID 141 (V): HA 4.803 4.803 5.465 -0.662 RESID 141 (V): C 172.450 172.450 173.708 -1.258 RESID 141 (V): CA 61.150 61.150 60.330 0.820 RESID 141 (V): CB 35.100 35.100 35.487 -0.387 RESID 141 (V): H 9.670 9.670 9.392 0.278 RESID 142 (A): N 129.650 129.650 129.453 0.197 RESID 142 (A): HA 5.301 5.301 4.783 0.518 RESID 142 (A): C 175.870 175.870 175.636 0.234 RESID 142 (A): CA 50.470 50.470 49.847 0.623 RESID 142 (A): CB 21.710 21.710 21.631 0.079 RESID 142 (A): H 8.770 8.770 9.146 -0.376 RESID 143 (F): N 120.760 120.760 118.368 2.392 RESID 143 (F): HA 4.665 4.665 5.628 -0.963 RESID 143 (F): C 174.760 174.760 173.777 0.983 RESID 143 (F): CA 56.490 56.490 54.272 2.218 RESID 143 (F): CB 41.260 41.260 41.620 -0.360 RESID 143 (F): H 9.313 9.313 8.671 0.642 RESID 144 (P): HA 4.607 4.607 4.582 0.025 RESID 144 (P): C 174.230 174.230 175.787 -1.557 RESID 144 (P): CA 63.440 63.440 63.057 0.383 RESID 144 (P): CB 30.500 30.500 29.652 0.848 RESID 145 (A): N 119.630 119.630 122.143 -2.513 RESID 145 (A): HA 4.407 4.407 4.844 -0.437 RESID 145 (A): C 174.040 174.040 175.315 -1.275 RESID 145 (A): CA 50.400 50.400 50.838 -0.438 RESID 145 (A): CB 23.810 23.810 21.173 2.637 RESID 145 (A): H 7.234 7.234 8.334 -1.100 RESID 146 (A): N 117.290 117.290 121.336 -4.046 RESID 146 (A): HA 3.677 3.677 5.034 -1.357 RESID 146 (A): C 177.360 177.360 174.871 2.489 RESID 146 (A): CA 53.220 53.220 52.128 1.092 RESID 146 (A): CB 18.670 18.670 21.661 -2.991 RESID 146 (A): H 8.190 8.190 8.201 -0.011 RESID 147 (V): N 120.660 120.660 122.378 -1.718 RESID 147 (V): HA 3.971 3.971 4.236 -0.265 RESID 147 (V): C 177.840 177.840 175.420 2.420 RESID 147 (V): CA 62.520 62.520 62.052 0.468 RESID 147 (V): CB 32.600 32.600 33.100 -0.500 RESID 147 (V): H 8.153 8.153 8.921 -0.768 RESID 148 (T): N 121.820 121.820 123.194 -1.374 RESID 148 (T): HA 4.250 4.250 4.502 -0.252 RESID 148 (T): C 175.570 175.570 174.807 0.763 RESID 148 (T): CA 63.110 63.110 63.477 -0.367 RESID 148 (T): CB 68.780 68.780 69.900 -1.120 RESID 148 (T): H 9.060 9.060 8.761 0.299 RESID 149 (S): N 114.900 114.900 115.062 -0.162 RESID 149 (S): HA 4.604 4.604 4.869 -0.265 RESID 149 (S): C 172.740 172.740 172.076 0.664 RESID 149 (S): CA 57.670 57.670 58.135 -0.465 RESID 149 (S): CB 65.060 65.060 66.148 -1.088 RESID 149 (S): H 7.277 7.277 7.842 -0.565 RESID 150 (T): N 117.480 117.480 116.478 1.002 RESID 150 (T): HA 5.180 5.180 4.713 0.467 RESID 150 (T): C 171.280 171.280 173.125 -1.845 RESID 150 (T): CA 60.880 60.880 60.263 0.617 RESID 150 (T): CB 68.780 68.780 70.415 -1.635 RESID 150 (T): H 8.391 8.391 8.303 0.088 RESID 151 (N): N 122.630 122.630 123.182 -0.552 RESID 151 (N): HA 5.208 5.208 5.125 0.083 RESID 151 (N): C 176.840 176.840 174.070 2.770 RESID 151 (N): CA 52.370 52.370 52.323 0.047 RESID 151 (N): CB 38.760 38.760 39.603 -0.843 RESID 151 (N): H 8.258 8.258 9.092 -0.834 RESID 152 (G): N 112.460 112.460 110.746 1.714 RESID 152 (G): C 171.530 171.530 172.281 -0.751 RESID 152 (G): CA 42.610 42.610 45.514 -2.905 RESID 152 (G): H 8.936 8.936 8.099 0.837 RESID 153 (D): N 118.450 118.450 123.032 -4.582 RESID 153 (D): HA 4.641 4.641 4.858 -0.217 RESID 153 (D): C 175.820 175.820 175.054 0.766 RESID 153 (D): CA 53.480 53.480 51.962 1.518 RESID 153 (D): CB 41.800 41.800 42.133 -0.334 RESID 153 (D): H 8.152 8.152 7.882 0.270 RESID 154 (R): N 125.660 125.660 123.897 1.763 RESID 154 (R): HA 4.671 4.671 4.228 0.443 RESID 154 (R): C 176.270 176.270 175.660 0.610 RESID 154 (R): CA 55.970 55.970 55.839 0.131 RESID 154 (R): CB 29.290 29.290 30.300 -1.010 RESID 154 (R): H 8.461 8.461 8.464 -0.003 RESID 155 (I): N 126.290 126.290 123.217 3.073 RESID 155 (I): HA 4.029 4.029 4.021 0.008 RESID 155 (I): C 176.730 176.730 176.708 0.022 RESID 155 (I): CA 63.310 63.310 62.928 0.382 RESID 155 (I): CB 37.940 37.940 38.736 -0.796 RESID 155 (I): H 8.199 8.199 8.542 -0.343 RESID 156 (E): N 119.650 119.650 117.600 2.050 RESID 156 (E): HA 4.663 4.663 4.648 0.015 RESID 156 (E): C 174.910 174.910 174.790 0.120 RESID 156 (E): CA 54.460 54.460 53.165 1.295 RESID 156 (E): CB 31.790 31.790 31.034 0.756 RESID 156 (E): H 8.380 8.380 7.937 0.443 RESID 157 (P): HA 4.120 4.120 4.367 -0.247 RESID 157 (P): C 177.710 177.710 176.095 1.615 RESID 157 (P): CA 66.910 66.910 64.677 2.233 RESID 157 (P): CB 31.380 31.380 31.808 -0.429 RESID 158 (E): N 112.170 112.170 114.657 -2.487 RESID 158 (E): HA 4.541 4.541 4.525 0.016 RESID 158 (E): C 174.890 174.890 174.183 0.707 RESID 158 (E): CA 57.080 57.080 55.671 1.409 RESID 158 (E): CB 30.370 30.370 30.653 -0.283 RESID 158 (E): H 8.514 8.514 8.548 -0.034 RESID 159 (V): N 118.090 118.090 119.435 -1.345 RESID 159 (V): HA 5.244 5.244 4.532 0.712 RESID 159 (V): C 174.260 174.260 173.869 0.391 RESID 159 (V): CA 61.870 61.870 60.947 0.923 RESID 159 (V): CB 35.240 35.240 34.560 0.680 RESID 159 (V): H 7.489 7.489 7.297 0.192 RESID 160 (V): N 124.000 124.000 126.307 -2.307 RESID 160 (V): HA 4.897 4.897 4.228 0.669 RESID 160 (V): C 172.900 172.900 173.388 -0.488 RESID 160 (V): CA 59.050 59.050 60.345 -1.295 RESID 160 (V): CB 35.040 35.040 35.276 -0.236 RESID 160 (V): H 9.061 9.061 8.919 0.142 RESID 161 (Q): N 124.850 124.850 121.985 2.865 RESID 161 (Q): HA 5.669 5.669 5.175 0.494 RESID 161 (Q): C 174.090 174.090 173.603 0.487 RESID 161 (Q): CA 53.870 53.870 54.061 -0.191 RESID 161 (Q): CB 36.590 36.590 33.457 3.133 RESID 161 (Q): H 8.729 8.729 8.429 0.300 RESID 162 (W): N 125.290 125.290 124.717 0.573 RESID 162 (W): HA 4.932 4.932 5.036 -0.104 RESID 162 (W): C 174.970 174.970 175.051 -0.081 RESID 162 (W): CA 58.980 58.980 56.026 2.954 RESID 162 (W): CB 33.210 33.210 33.144 0.066 RESID 162 (W): H 9.737 9.737 9.589 0.148 RESID 163 (K): N 124.450 124.450 124.493 -0.043 RESID 163 (K): HA 4.949 4.949 4.908 0.041 RESID 163 (K): C 176.600 176.600 175.148 1.452 RESID 163 (K): CA 55.380 55.380 54.669 0.711 RESID 163 (K): CB 32.200 32.200 33.022 -0.822 RESID 163 (K): H 8.607 8.607 8.609 -0.002 RESID 164 (L): N 126.720 126.720 127.108 -0.388 RESID 164 (L): HA 4.412 4.412 4.567 -0.155 RESID 164 (L): C 176.240 176.240 175.851 0.389 RESID 164 (L): CA 55.710 55.710 53.599 2.111 RESID 164 (L): CB 42.070 42.070 41.698 0.372 RESID 164 (L): H 8.421 8.421 9.170 -0.749 RESID 165 (K): N 124.100 124.100 124.839 -0.739 RESID 165 (K): HA 4.567 4.567 4.901 -0.334 RESID 165 (K): C 174.700 174.700 174.524 0.176 RESID 165 (K): CA 54.140 54.140 53.376 0.764 RESID 165 (K): CB 33.070 33.070 34.239 -1.169 RESID 165 (K): H 8.478 8.478 8.025 0.453 RESID 166 (P): HA 4.308 4.308 4.378 -0.070 RESID 166 (P): C 176.680 176.680 178.221 -1.541 RESID 166 (P): CA 63.570 63.570 63.208 0.362 RESID 166 (P): CB 32.940 32.940 32.003 0.937 RESID 167 (G): N 108.330 108.330 109.379 -1.049 RESID 167 (G): C 173.420 173.420 174.005 -0.585 RESID 167 (G): CA 46.210 46.210 45.776 0.434 RESID 167 (G): H 7.569 7.569 8.600 -1.031 RESID 168 (V): N 109.980 109.980 115.630 -5.650 RESID 168 (V): HA 4.788 4.788 4.596 0.192 RESID 168 (V): C 176.480 176.480 174.728 1.752 RESID 168 (V): CA 59.050 59.050 59.874 -0.824 RESID 168 (V): CB 37.200 37.200 35.050 2.150 RESID 168 (V): H 6.866 6.866 7.351 -0.485 RESID 169 (V): N 125.260 125.260 121.478 3.782 RESID 169 (V): HA 4.753 4.753 4.273 0.480 RESID 169 (V): C 176.760 176.760 175.597 1.163 RESID 169 (V): CA 62.650 62.650 61.693 0.957 RESID 169 (V): CB 32.150 32.150 33.545 -1.395 RESID 169 (V): H 8.860 8.860 8.243 0.617 RESID 170 (S): N 124.570 124.570 126.727 -2.157 RESID 170 (S): HA 4.986 4.986 4.870 0.117 RESID 170 (S): C 172.580 172.580 173.567 -0.987 RESID 170 (S): CA 59.120 59.120 56.776 2.344 RESID 170 (S): CB 66.220 66.220 65.583 0.637 RESID 170 (S): H 8.861 8.861 8.467 0.394 RESID 171 (T): N 114.410 114.410 114.639 -0.229 RESID 171 (T): HA 4.854 4.854 4.533 0.321 RESID 171 (T): C 174.240 174.240 173.549 0.691 RESID 171 (T): CA 60.820 60.820 60.852 -0.032 RESID 171 (T): CB 71.260 71.260 70.529 0.731 RESID 171 (T): H 8.426 8.426 8.586 -0.160 RESID 172 (M): N 123.120 123.120 123.650 -0.530 RESID 172 (M): HA 4.641 4.641 4.962 -0.321 RESID 172 (M): C 174.230 174.230 174.504 -0.274 RESID 172 (M): CA 55.380 55.380 54.430 0.950 RESID 172 (M): CB 35.690 35.690 34.880 0.810 RESID 172 (M): H 8.340 8.340 9.116 -0.776 RESID 173 (S): N 116.190 116.190 118.920 -2.730 RESID 173 (S): HA 5.369 5.369 5.331 0.038 RESID 173 (S): C 174.750 174.750 172.475 2.275 RESID 173 (S): CA 56.890 56.890 56.349 0.541 RESID 173 (S): CB 65.960 65.960 66.105 -0.145 RESID 173 (S): H 8.587 8.587 8.956 -0.369 RESID 174 (A): N 127.330 127.330 128.569 -1.239 RESID 174 (A): HA 5.387 5.387 5.194 0.193 RESID 174 (A): C 174.260 174.260 175.187 -0.927 RESID 174 (A): CA 52.700 52.700 51.717 0.983 RESID 174 (A): CB 23.370 23.370 22.269 1.101 RESID 174 (A): H 9.026 9.026 8.988 0.038 RESID 175 (Q): N 117.210 117.210 123.584 -6.374 RESID 175 (Q): HA 5.610 5.610 5.468 0.142 RESID 175 (Q): C 173.590 173.590 174.368 -0.778 RESID 175 (Q): CA 54.400 54.400 54.173 0.227 RESID 175 (Q): CB 33.200 33.200 32.559 0.641 RESID 175 (Q): H 8.379 8.379 9.141 -0.762 RESID 176 (A): N 122.060 122.060 125.162 -3.102 RESID 176 (A): HA 4.656 4.656 4.674 -0.018 RESID 176 (A): C 174.200 174.200 174.891 -0.691 RESID 176 (A): CA 51.710 51.710 51.404 0.306 RESID 176 (A): CB 24.360 24.360 22.755 1.605 RESID 176 (A): H 8.749 8.749 9.153 -0.404 RESID 177 (R): N 119.960 119.960 120.633 -0.673 RESID 177 (R): HA 5.534 5.534 4.379 1.155 RESID 177 (R): C 176.370 176.370 174.863 1.507 RESID 177 (R): CA 54.660 54.660 55.711 -1.051 RESID 177 (R): CB 32.610 32.610 31.312 1.298 RESID 177 (R): H 7.795 7.795 8.167 -0.372 RESID 178 (Y): N 121.900 121.900 123.223 -1.323 RESID 178 (Y): HA 4.692 4.692 4.691 0.001 RESID 178 (Y): C 173.740 173.740 175.856 -2.116 RESID 178 (Y): CA 58.260 58.260 56.314 1.946 RESID 178 (Y): CB 37.850 37.850 42.085 -4.235 RESID 178 (Y): H 8.574 8.574 8.838 -0.264 RESID 179 (T): N 116.560 116.560 118.017 -1.457 RESID 179 (T): HA 3.723 3.723 4.185 -0.462 RESID 179 (T): C 173.170 173.170 174.215 -1.045 RESID 179 (T): CA 63.770 63.770 62.988 0.782 RESID 179 (T): CB 70.610 70.610 68.692 1.918 RESID 179 (T): H 8.254 8.254 8.628 -0.374 RESID 180 (D): N 125.790 125.790 127.055 -1.265 RESID 180 (D): HA 4.296 4.296 4.540 -0.244 RESID 180 (D): C 175.690 175.690 176.652 -0.962 RESID 180 (D): CA 51.910 51.910 52.316 -0.406 RESID 180 (D): CB 41.980 41.980 42.634 -0.654 RESID 180 (D): H 8.175 8.175 8.185 -0.010 RESID 181 (P): HA 4.337 4.337 4.328 0.009 RESID 181 (P): C 177.880 177.880 177.104 0.776 RESID 181 (P): CA 64.490 64.490 64.367 0.123 RESID 181 (P): CB 32.220 32.220 32.018 0.202 RESID 182 (N): N 117.380 117.380 113.441 3.939 RESID 182 (N): HA 4.651 4.651 4.556 0.095 RESID 182 (N): C 175.950 175.950 174.408 1.542 RESID 182 (N): CA 54.590 54.590 53.111 1.479 RESID 182 (N): CB 39.030 39.030 38.524 0.506 RESID 182 (N): H 8.539 8.539 8.351 0.188 RESID 183 (T): N 112.320 112.320 108.117 4.203 RESID 183 (T): HA 4.313 4.313 3.939 0.374 RESID 183 (T): C 174.800 174.800 173.867 0.933 RESID 183 (T): CA 62.520 62.520 62.745 -0.225 RESID 183 (T): CB 70.020 70.020 67.662 2.358 RESID 183 (T): H 7.733 7.733 7.796 -0.063 RESID 184 (R): N 123.680 123.680 122.601 1.079 RESID 184 (R): HA 4.378 4.378 4.538 -0.160 RESID 184 (R): H 7.902 7.902 9.138 -1.236 N HA C CA CB H RESID 17 (E): -2.548 -0.173 0.782 1.220 -0.239 0.090 RESID 18 (N): -3.981 -0.080 1.393 -0.132 -0.124 -0.197 RESID 19 (L): -2.433 -0.413 1.107 1.193 0.792 -0.156 RESID 20 (Y): 0.043 0.229 -1.592 -2.902 -0.320 0.344 RESID 21 (F): 6.954 -0.248 -0.390 1.702 0.966 0.954 RESID 22 (Q): 0.556 -0.122 0.008 0.355 1.954 0.134 RESID 23 (G): -8.036 ----- 0.716 0.238 ----- -0.325 RESID 26 (L): ----- 0.008 0.454 1.675 2.286 ----- RESID 27 (R): 3.672 -0.324 -0.657 0.729 0.580 -0.187 RESID 28 (V): -0.999 0.285 1.216 -0.783 0.881 0.359 RESID 29 (R): -3.483 0.047 0.672 0.702 0.833 -0.327 RESID 30 (A): -4.327 0.262 -0.253 0.234 0.292 -0.389 RESID 31 (S): 1.553 -0.018 0.261 -1.125 -0.011 -0.217 RESID 32 (I): 0.155 0.470 0.970 0.016 -0.249 -0.392 RESID 33 (T): 1.931 -0.474 -0.443 0.375 0.361 0.656 RESID 34 (I): 0.152 -0.339 1.594 1.659 -0.452 -0.417 RESID 35 (S): 1.513 -0.070 -0.132 1.129 0.062 0.313 RESID 36 (P): ----- ----- -1.446 0.350 0.161 ----- RESID 37 (D): -4.251 0.086 -2.228 -0.972 -0.510 0.183 RESID 38 (D): -0.942 -0.209 -1.260 0.369 -3.343 0.434 RESID 39 (L): -5.354 -0.273 3.253 -0.807 0.790 -0.182 RESID 40 (V): -6.097 0.394 0.085 0.613 0.279 0.746 RESID 41 (S): 2.616 0.243 -1.309 -0.251 0.822 -0.112 RESID 42 (G): 2.485 ----- 0.170 1.595 ----- -0.356 RESID 43 (E): -0.213 0.058 0.519 -0.310 0.658 -0.134 RESID 44 (I): 0.003 0.517 -0.079 -0.434 2.535 0.113 RESID 45 (I): -1.693 -0.135 0.025 1.071 2.287 -0.003 RESID 46 (A): -2.430 -0.149 -1.873 0.891 0.420 -0.500 RESID 47 (A): -1.377 0.430 -1.284 0.661 2.194 -0.054 RESID 48 (A): -5.976 0.382 -2.085 1.416 1.452 0.261 RESID 53 (S): ----- ----- 0.005 1.011 0.330 ----- RESID 54 (K): 0.296 0.113 -0.144 -0.951 0.316 0.126 RESID 55 (D): -0.955 -0.140 0.649 -0.063 1.454 -0.168 RESID 56 (T): -3.306 -0.022 2.217 0.390 -0.246 0.611 RESID 57 (G): 0.973 ----- -0.343 1.074 ----- 0.885 RESID 58 (P): ----- -0.146 -1.413 0.752 0.431 ----- RESID 59 (A): -0.366 0.315 0.227 -1.193 2.304 0.222 RESID 60 (L): 0.768 0.262 -0.968 -1.421 -1.720 0.297 RESID 61 (D): -5.555 -0.237 1.590 0.743 -0.439 -0.853 RESID 62 (G): -0.586 ----- -0.475 0.312 ----- 0.542 RESID 63 (D): 1.177 0.244 1.058 0.465 1.469 -0.076 RESID 64 (V): -4.868 -0.099 1.568 -0.714 0.647 0.061 RESID 65 (P): ----- 0.156 ----- ----- ----- ----- RESID 66 (F): 2.274 0.318 ----- ----- ----- -1.575 RESID 67 (S): -1.621 0.049 -1.070 0.086 ----- -0.182 RESID 68 (Q): 2.146 0.190 0.551 0.248 -0.635 0.481 RESID 69 (K): 1.060 0.040 0.568 1.094 -0.422 0.316 RESID 70 (V): -2.874 0.224 -0.445 1.035 1.123 -0.157 RESID 71 (A): -4.126 0.266 1.200 0.235 2.074 -0.245 RESID 72 (V): 1.669 -0.082 0.770 1.250 0.163 0.810 RESID 73 (S): -1.959 0.153 1.320 0.367 0.207 0.314 RESID 74 (N): -0.491 0.111 -0.358 1.062 -0.116 0.169 RESID 75 (Y): -3.032 -0.098 0.074 0.120 1.216 -0.882 RESID 76 (D): -1.723 -0.028 0.521 -0.085 -0.556 -0.271 RESID 77 (S): -3.317 -0.218 1.460 0.836 0.504 -1.087 RESID 78 (D): -0.602 -0.090 -1.349 0.674 -0.281 0.114 RESID 79 (G): 2.304 ----- -0.299 0.505 ----- 0.187 RESID 80 (Y): -1.584 -0.551 0.721 0.211 -0.338 0.371 RESID 81 (V): -0.692 -0.137 0.173 -0.253 1.056 -0.063 RESID 82 (G): -2.378 ----- 1.734 1.041 ----- -0.829 RESID 83 (S): 7.020 0.029 -2.960 1.375 0.714 0.534 RESID 84 (Q): 3.169 -0.005 -0.631 -0.483 -0.427 -0.084 RESID 85 (A): -0.356 0.504 0.664 -0.458 1.744 0.254 RESID 86 (V): -5.978 0.211 0.499 -0.331 2.045 -0.322 RESID 87 (F): -2.947 0.338 0.664 -0.478 -0.086 -0.621 RESID 88 (S): -0.354 0.301 -1.621 -0.064 0.153 -0.528 RESID 89 (D): 1.299 -0.300 0.481 0.597 -1.483 -0.133 RESID 90 (L): 4.522 -0.691 0.963 2.094 -1.321 1.325 RESID 91 (T): -3.303 -0.541 0.292 1.593 -0.353 -0.052 RESID 92 (F): -5.675 0.235 2.467 -3.447 -3.234 0.593 RESID 93 (A): -0.907 0.339 1.483 0.002 0.793 -0.244 RESID 94 (E): 1.013 -0.032 -0.517 0.742 1.117 -0.221 RESID 95 (L): -4.539 -0.135 1.949 0.496 ----- -0.031 RESID 96 (P): ----- ----- 1.161 0.543 0.658 ----- RESID 97 (Q): -4.003 0.075 -0.563 -1.121 0.151 0.156 RESID 98 (L): 4.454 -0.551 0.434 0.637 1.290 -0.181 RESID 99 (A): -3.301 -0.203 -2.001 0.056 0.344 -0.401 RESID 100 (N): -4.890 0.028 -1.617 -2.291 0.565 -0.172 RESID 101 (M): -5.641 -0.511 -2.742 0.247 2.608 -0.031 RESID 102 (N): -3.110 0.430 -3.055 -2.579 4.745 -0.823 RESID 103 (S): ----- ----- -0.761 -0.025 0.901 ----- RESID 104 (D): -1.425 0.279 -0.886 -0.028 0.436 0.895 RESID 105 (A): 2.003 -0.126 -1.312 -0.664 -0.983 0.105 RESID 106 (A): -0.560 -0.347 0.292 2.384 -0.972 -0.385 RESID 107 (G): -1.988 ----- 0.726 0.345 ----- -0.009 RESID 108 (V): 6.445 -0.033 0.058 1.387 -0.435 0.622 RESID 109 (N): 1.888 -0.005 -0.492 0.093 1.526 -0.403 RESID 110 (L): -1.177 0.255 -2.141 0.328 1.313 -0.425 RESID 111 (S): -3.203 0.010 -0.553 -0.350 2.409 -0.121 RESID 112 (L): -2.379 -0.172 -0.499 -0.717 1.014 -0.025 RESID 113 (R): -6.926 -0.048 -1.135 0.207 0.155 -0.665 RESID 114 (R): 0.867 0.737 -0.007 -1.073 1.270 0.270 RESID 115 (N): 1.984 0.024 0.290 0.461 1.075 0.455 RESID 116 (G): 2.376 ----- ----- ----- ----- 0.846 RESID 117 (N): 3.165 -0.124 -3.092 -1.299 -1.152 0.420 RESID 118 (I): 4.099 0.218 0.827 -0.128 -0.134 -0.194 RESID 119 (V): 3.983 0.035 -0.810 1.423 -0.106 -0.007 RESID 120 (I): 4.132 -0.327 1.264 1.615 1.095 -0.252 RESID 121 (L): 4.621 -0.157 1.022 0.573 -0.162 0.488 RESID 122 (E): 0.335 0.169 0.560 0.440 0.215 -0.409 RESID 123 (G): -1.964 ----- -0.029 0.577 ----- -0.224 RESID 124 (R): 4.119 0.234 -0.263 0.756 -1.664 -0.148 RESID 125 (A): 1.784 0.042 -0.806 0.577 0.184 -0.129 RESID 126 (D): -1.626 -0.303 -0.646 0.449 -0.737 0.250 RESID 127 (L): 6.266 -0.255 1.673 0.170 -2.003 -0.064 RESID 128 (T): -0.211 -0.666 -0.094 -0.033 0.897 0.826 RESID 129 (S): -2.761 -0.061 -0.598 1.720 1.279 0.445 RESID 130 (V): 3.838 -0.281 -1.029 0.589 -0.464 0.102 RESID 133 (P): ----- ----- 0.520 0.113 0.169 ----- RESID 134 (D): -1.708 0.218 -0.224 0.867 0.718 0.449 RESID 135 (A): 1.165 -0.070 -0.411 2.217 0.129 -0.093 RESID 136 (D): 1.474 -0.170 -1.261 -0.367 -1.361 -0.742 RESID 137 (V): -0.570 0.175 0.610 -0.045 -1.764 0.125 RESID 138 (E): -0.455 -0.097 -0.618 0.850 1.864 -0.815 RESID 139 (L): -0.742 0.298 -0.144 -0.467 0.117 -0.421 RESID 140 (T): 1.478 0.227 0.145 0.872 0.035 -0.099 RESID 141 (V): -0.401 -0.662 -1.258 0.820 -0.387 0.278 RESID 142 (A): 0.197 0.518 0.234 0.623 0.079 -0.376 RESID 143 (F): 2.392 -0.963 0.983 2.218 -0.360 0.642 RESID 144 (P): ----- 0.025 -1.557 0.383 0.848 ----- RESID 145 (A): -2.513 -0.437 -1.275 -0.438 2.637 -1.100 RESID 146 (A): -4.046 -1.357 2.489 1.092 -2.991 -0.011 RESID 147 (V): -1.718 -0.265 2.420 0.468 -0.500 -0.768 RESID 148 (T): -1.374 -0.252 0.763 -0.367 -1.120 0.299 RESID 149 (S): -0.162 -0.265 0.664 -0.465 -1.088 -0.565 RESID 150 (T): 1.002 0.467 -1.845 0.617 -1.635 0.088 RESID 151 (N): -0.552 0.083 2.770 0.047 -0.843 -0.834 RESID 152 (G): 1.714 ----- -0.751 -2.905 ----- 0.837 RESID 153 (D): -4.582 -0.217 0.766 1.518 -0.334 0.270 RESID 154 (R): 1.763 0.443 0.610 0.131 -1.010 -0.003 RESID 155 (I): 3.073 0.008 0.022 0.382 -0.796 -0.343 RESID 156 (E): 2.050 0.015 0.120 1.295 0.756 0.443 RESID 157 (P): ----- -0.247 1.615 2.233 -0.429 ----- RESID 158 (E): -2.487 0.016 0.707 1.409 -0.283 -0.034 RESID 159 (V): -1.345 0.712 0.391 0.923 0.680 0.192 RESID 160 (V): -2.307 0.669 -0.488 -1.295 -0.236 0.142 RESID 161 (Q): 2.865 0.494 0.487 -0.191 3.133 0.300 RESID 162 (W): 0.573 -0.104 -0.081 2.954 0.066 0.148 RESID 163 (K): -0.043 0.041 1.452 0.711 -0.822 -0.002 RESID 164 (L): -0.388 -0.155 0.389 2.111 0.372 -0.749 RESID 165 (K): -0.739 -0.334 0.176 0.764 -1.169 0.453 RESID 166 (P): ----- -0.070 -1.541 0.362 0.937 ----- RESID 167 (G): -1.049 ----- -0.585 0.434 ----- -1.031 RESID 168 (V): -5.650 0.192 1.752 -0.824 2.150 -0.485 RESID 169 (V): 3.782 0.480 1.163 0.957 -1.395 0.617 RESID 170 (S): -2.157 0.117 -0.987 2.344 0.637 0.394 RESID 171 (T): -0.229 0.321 0.691 -0.032 0.731 -0.160 RESID 172 (M): -0.530 -0.321 -0.274 0.950 0.810 -0.776 RESID 173 (S): -2.730 0.038 2.275 0.541 -0.145 -0.369 RESID 174 (A): -1.239 0.193 -0.927 0.983 1.101 0.038 RESID 175 (Q): -6.374 0.142 -0.778 0.227 0.641 -0.762 RESID 176 (A): -3.102 -0.018 -0.691 0.306 1.605 -0.404 RESID 177 (R): -0.673 1.155 1.507 -1.051 1.298 -0.372 RESID 178 (Y): -1.323 0.001 -2.116 1.946 -4.235 -0.264 RESID 179 (T): -1.457 -0.462 -1.045 0.782 1.918 -0.374 RESID 180 (D): -1.265 -0.244 -0.962 -0.406 -0.654 -0.010 RESID 181 (P): ----- 0.009 0.776 0.123 0.202 ----- RESID 182 (N): 3.939 0.095 1.542 1.479 0.506 0.188 RESID 183 (T): 4.203 0.374 0.933 -0.225 2.358 -0.063 RESID 184 (R): 1.079 -0.160 ----- ----- ----- -1.236 DATA CS_STAT_INFO N RMS: 3.026 ppm Count: 149 Average Difference: 0.534 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 167 Average Difference: -0.006 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 157 Average Difference: -0.030 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 157 Average Difference: -0.347 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 145 Average Difference: -0.288 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 149 Average Difference: 0.042 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 122.581 -2.131 RESID 16 (R): HA 4.257 4.257 4.600 -0.343 RESID 16 (R): C 176.490 176.490 175.415 1.075 RESID 16 (R): CA 56.460 56.460 55.840 0.620 RESID 16 (R): CB 30.980 30.980 30.357 0.623 RESID 16 (R): H 8.246 8.246 8.494 -0.248 RESID 17 (E): N 121.190 121.190 123.320 -2.130 RESID 17 (E): HA 4.178 4.178 4.342 -0.164 RESID 17 (E): C 176.230 176.230 175.804 0.426 RESID 17 (E): CA 57.270 57.270 56.136 1.134 RESID 17 (E): CB 30.180 30.180 30.510 -0.330 RESID 17 (E): H 8.598 8.598 8.398 0.200 RESID 18 (N): N 119.050 119.050 118.931 0.119 RESID 18 (N): HA 4.613 4.613 4.813 -0.200 RESID 18 (N): C 174.970 174.970 174.904 0.066 RESID 18 (N): CA 53.410 53.410 53.162 0.248 RESID 18 (N): CB 39.000 39.000 38.682 0.318 RESID 18 (N): H 8.347 8.347 8.543 -0.196 RESID 19 (L): N 122.080 122.080 126.836 -4.756 RESID 19 (L): HA 4.180 4.180 4.499 -0.319 RESID 19 (L): C 176.930 176.930 176.273 0.657 RESID 19 (L): CA 55.570 55.570 54.312 1.258 RESID 19 (L): CB 42.620 42.620 41.430 1.190 RESID 19 (L): H 8.022 8.022 8.621 -0.599 RESID 20 (Y): N 119.750 119.750 123.187 -3.437 RESID 20 (Y): HA 4.490 4.490 4.598 -0.108 RESID 20 (Y): C 175.560 175.560 175.322 0.238 RESID 20 (Y): CA 57.950 57.950 56.116 1.834 RESID 20 (Y): CB 38.850 38.850 38.008 0.842 RESID 20 (Y): H 8.005 8.005 7.861 0.144 RESID 21 (F): N 121.300 121.300 123.419 -2.119 RESID 21 (F): HA 4.537 4.537 4.465 0.072 RESID 21 (F): C 175.350 175.350 175.199 0.151 RESID 21 (F): CA 58.210 58.210 57.174 1.036 RESID 21 (F): CB 39.940 39.940 39.628 0.312 RESID 21 (F): H 8.118 8.118 8.123 -0.005 RESID 22 (Q): N 122.100 122.100 123.988 -1.888 RESID 22 (Q): HA 4.257 4.257 4.498 -0.241 RESID 22 (Q): C 175.760 175.760 175.532 0.228 RESID 22 (Q): CA 56.020 56.020 55.406 0.614 RESID 22 (Q): CB 29.750 29.750 30.379 -0.629 RESID 22 (Q): H 8.202 8.202 8.509 -0.307 RESID 23 (G): N 108.260 108.260 113.982 -5.722 RESID 23 (G): C 173.340 173.340 172.685 0.655 RESID 23 (G): CA 45.340 45.340 44.555 0.785 RESID 23 (G): H 7.529 7.529 8.652 -1.123 RESID 26 (L): HA 4.882 4.882 4.936 -0.054 RESID 26 (L): C 175.590 175.590 175.065 0.525 RESID 26 (L): CA 55.430 55.430 53.709 1.721 RESID 26 (L): CB 46.040 46.040 43.743 2.296 RESID 27 (R): N 127.470 127.470 125.281 2.189 RESID 27 (R): HA 5.102 5.102 5.141 -0.039 RESID 27 (R): C 173.540 173.540 173.862 -0.322 RESID 27 (R): CA 55.200 55.200 54.097 1.103 RESID 27 (R): CB 34.210 34.210 33.141 1.069 RESID 27 (R): H 9.050 9.050 8.959 0.091 RESID 28 (V): N 126.200 126.200 126.244 -0.044 RESID 28 (V): HA 5.181 5.181 5.036 0.145 RESID 28 (V): C 175.070 175.070 173.113 1.957 RESID 28 (V): CA 60.420 60.420 59.811 0.609 RESID 28 (V): CB 34.950 34.950 36.002 -1.052 RESID 28 (V): H 9.256 9.256 8.930 0.326 RESID 29 (R): N 125.660 125.660 128.182 -2.522 RESID 29 (R): HA 5.261 5.261 5.193 0.068 RESID 29 (R): C 174.450 174.450 174.226 0.224 RESID 29 (R): CA 54.090 54.090 53.357 0.733 RESID 29 (R): CB 34.140 34.140 32.969 1.171 RESID 29 (R): H 8.896 8.896 9.182 -0.286 RESID 30 (A): N 126.340 126.340 127.966 -1.626 RESID 30 (A): HA 5.469 5.469 5.279 0.190 RESID 30 (A): C 175.320 175.320 175.427 -0.107 RESID 30 (A): CA 50.510 50.510 50.283 0.227 RESID 30 (A): CB 22.710 22.710 21.673 1.037 RESID 30 (A): H 8.904 8.904 9.322 -0.418 RESID 31 (S): N 119.770 119.770 119.897 -0.127 RESID 31 (S): HA 5.623 5.623 5.678 -0.055 RESID 31 (S): C 173.740 173.740 173.760 -0.020 RESID 31 (S): CA 56.240 56.240 56.155 0.085 RESID 31 (S): CB 64.840 64.840 64.295 0.545 RESID 31 (S): H 8.985 8.985 8.894 0.091 RESID 32 (I): N 121.310 121.310 120.098 1.212 RESID 32 (I): HA 5.247 5.247 4.736 0.511 RESID 32 (I): C 174.970 174.970 174.213 0.757 RESID 32 (I): CA 59.510 59.510 59.708 -0.198 RESID 32 (I): CB 41.850 41.850 42.209 -0.359 RESID 32 (I): H 8.936 8.936 9.258 -0.322 RESID 33 (T): N 122.930 122.930 121.061 1.869 RESID 33 (T): HA 4.881 4.881 5.312 -0.431 RESID 33 (T): C 172.590 172.590 172.865 -0.275 RESID 33 (T): CA 61.930 61.930 61.752 0.178 RESID 33 (T): CB 71.130 71.130 71.022 0.108 RESID 33 (T): H 9.679 9.679 9.093 0.586 RESID 34 (I): N 128.720 128.720 128.473 0.247 RESID 34 (I): HA 4.615 4.615 4.759 -0.144 RESID 34 (I): C 175.170 175.170 173.787 1.383 RESID 34 (I): CA 60.680 60.680 59.045 1.635 RESID 34 (I): CB 40.430 40.430 40.060 0.370 RESID 34 (I): H 8.644 8.644 9.117 -0.473 RESID 35 (S): N 125.340 125.340 125.286 0.054 RESID 35 (S): HA 4.897 4.897 4.742 0.155 RESID 35 (S): C 173.700 173.700 173.202 0.498 RESID 35 (S): CA 56.370 56.370 56.313 0.057 RESID 35 (S): CB 64.510 64.510 63.001 1.509 RESID 35 (S): H 9.413 9.413 8.948 0.465 RESID 36 (P): C 175.420 175.420 176.831 -1.411 RESID 36 (P): CA 64.680 64.680 64.299 0.381 RESID 36 (P): CB 31.770 31.770 31.708 0.062 RESID 37 (D): N 114.040 114.040 117.868 -3.828 RESID 37 (D): HA 4.642 4.642 4.510 0.132 RESID 37 (D): C 173.770 173.770 176.065 -2.295 RESID 37 (D): CA 53.490 53.490 55.054 -1.564 RESID 37 (D): CB 40.490 40.490 40.252 0.238 RESID 37 (D): H 7.679 7.679 8.165 -0.486 RESID 38 (D): N 116.030 116.030 116.002 0.028 RESID 38 (D): HA 3.969 3.969 4.261 -0.292 RESID 38 (D): C 172.640 172.640 174.335 -1.695 RESID 38 (D): CA 55.550 55.550 55.362 0.188 RESID 38 (D): CB 36.360 36.360 39.697 -3.337 RESID 38 (D): H 8.368 8.368 7.973 0.395 RESID 39 (L): N 113.820 113.820 117.767 -3.947 RESID 39 (L): HA 5.232 5.232 5.520 -0.288 RESID 39 (L): C 177.910 177.910 174.442 3.468 RESID 39 (L): CA 52.750 52.750 53.395 -0.645 RESID 39 (L): CB 45.250 45.250 45.713 -0.463 RESID 39 (L): H 7.086 7.086 7.321 -0.235 RESID 40 (V): N 122.460 122.460 125.519 -3.059 RESID 40 (V): HA 5.035 5.035 4.961 0.074 RESID 40 (V): C 175.160 175.160 174.973 0.187 RESID 40 (V): CA 62.090 62.090 60.127 1.963 RESID 40 (V): CB 34.410 34.410 34.751 -0.341 RESID 40 (V): H 10.020 10.020 9.239 0.781 RESID 41 (S): N 121.400 121.400 118.900 2.500 RESID 41 (S): HA 5.077 5.077 4.861 0.216 RESID 41 (S): C 171.710 171.710 172.846 -1.136 RESID 41 (S): CA 56.500 56.500 56.841 -0.341 RESID 41 (S): CB 66.850 66.850 66.032 0.818 RESID 41 (S): H 8.858 8.858 9.075 -0.217 RESID 42 (G): N 108.790 108.790 107.415 1.375 RESID 42 (G): C 170.990 170.990 170.947 0.043 RESID 42 (G): CA 47.100 47.100 45.401 1.699 RESID 42 (G): H 7.738 7.738 8.141 -0.403 RESID 43 (E): N 117.740 117.740 117.882 -0.142 RESID 43 (E): HA 5.418 5.418 5.308 0.110 RESID 43 (E): C 175.080 175.080 174.731 0.349 RESID 43 (E): CA 54.470 54.470 54.925 -0.455 RESID 43 (E): CB 34.550 34.550 33.673 0.877 RESID 43 (E): H 8.506 8.506 8.752 -0.246 RESID 44 (I): N 122.500 122.500 123.316 -0.816 RESID 44 (I): HA 5.020 5.020 4.827 0.193 RESID 44 (I): C 174.100 174.100 174.334 -0.234 RESID 44 (I): CA 59.930 59.930 60.269 -0.339 RESID 44 (I): CB 43.270 43.270 40.440 2.830 RESID 44 (I): H 9.355 9.355 9.233 0.122 RESID 45 (I): N 126.970 126.970 128.969 -1.999 RESID 45 (I): HA 4.211 4.211 4.530 -0.319 RESID 45 (I): C 173.920 173.920 173.674 0.246 RESID 45 (I): CA 60.690 60.690 59.356 1.334 RESID 45 (I): CB 41.580 41.580 39.785 1.795 RESID 45 (I): H 9.053 9.053 9.297 -0.244 RESID 46 (A): N 128.540 128.540 130.785 -2.245 RESID 46 (A): HA 4.950 4.950 4.785 0.165 RESID 46 (A): C 173.270 173.270 175.050 -1.780 RESID 46 (A): CA 50.840 50.840 50.041 0.798 RESID 46 (A): CB 21.020 21.020 20.604 0.416 RESID 46 (A): H 8.611 8.611 9.120 -0.509 RESID 47 (A): N 124.920 124.920 126.582 -1.662 RESID 47 (A): HA 5.210 5.210 4.721 0.489 RESID 47 (A): C 173.720 173.720 175.052 -1.332 RESID 47 (A): CA 51.160 51.160 50.475 0.685 RESID 47 (A): CB 24.340 24.340 21.581 2.759 RESID 47 (A): H 9.068 9.068 9.031 0.037 RESID 48 (A): N 120.770 120.770 127.467 -6.697 RESID 48 (A): HA 5.609 5.609 5.161 0.448 RESID 48 (A): C 173.850 173.850 175.897 -2.047 RESID 48 (A): CA 51.160 51.160 49.823 1.337 RESID 48 (A): CB 23.920 23.920 22.169 1.751 RESID 48 (A): H 9.460 9.460 9.035 0.425 RESID 53 (S): C 174.960 174.960 174.939 0.021 RESID 53 (S): CA 61.450 61.450 60.834 0.616 RESID 53 (S): CB 63.490 63.490 63.384 0.106 RESID 54 (K): N 120.010 120.010 118.392 1.618 RESID 54 (K): HA 4.434 4.434 4.418 0.016 RESID 54 (K): C 176.020 176.020 175.917 0.103 RESID 54 (K): CA 55.670 55.670 56.134 -0.464 RESID 54 (K): CB 32.790 32.790 32.609 0.180 RESID 54 (K): H 8.065 8.065 7.885 0.180 RESID 55 (D): N 121.500 121.500 120.854 0.646 RESID 55 (D): HA 4.570 4.570 4.672 -0.102 RESID 55 (D): C 176.210 176.210 175.758 0.452 RESID 55 (D): CA 54.590 54.590 54.709 -0.119 RESID 55 (D): CB 42.120 42.120 41.359 0.761 RESID 55 (D): H 7.342 7.342 7.698 -0.356 RESID 56 (T): N 115.620 115.620 120.019 -4.399 RESID 56 (T): HA 4.351 4.351 4.474 -0.123 RESID 56 (T): C 175.850 175.850 173.496 2.354 RESID 56 (T): CA 61.770 61.770 60.512 1.258 RESID 56 (T): CB 69.370 69.370 69.528 -0.158 RESID 56 (T): H 8.279 8.279 8.223 0.056 RESID 57 (G): N 109.740 109.740 110.512 -0.772 RESID 57 (G): C 171.580 171.580 171.670 -0.090 RESID 57 (G): CA 45.570 45.570 44.955 0.615 RESID 57 (G): H 8.392 8.392 8.045 0.347 RESID 58 (P): HA 4.242 4.242 4.617 -0.375 RESID 58 (P): C 175.250 175.250 176.068 -0.818 RESID 58 (P): CA 63.580 63.580 62.368 1.212 RESID 58 (P): CB 32.650 32.650 32.798 -0.148 RESID 59 (A): N 125.720 125.720 123.563 2.157 RESID 59 (A): HA 4.551 4.551 4.610 -0.059 RESID 59 (A): C 177.290 177.290 176.259 1.031 RESID 59 (A): CA 50.910 50.910 50.751 0.159 RESID 59 (A): CB 21.770 21.770 20.920 0.850 RESID 59 (A): H 8.519 8.519 8.013 0.506 RESID 60 (L): N 121.740 121.740 121.436 0.304 RESID 60 (L): HA 4.784 4.784 4.428 0.356 RESID 60 (L): C 175.420 175.420 176.591 -1.171 RESID 60 (L): CA 53.280 53.280 54.557 -1.277 RESID 60 (L): CB 42.590 42.590 42.571 0.019 RESID 60 (L): H 8.363 8.363 8.324 0.039 RESID 61 (D): N 117.480 117.480 125.074 -7.594 RESID 61 (D): HA 4.559 4.559 4.800 -0.241 RESID 61 (D): C 177.190 177.190 175.475 1.715 RESID 61 (D): CA 53.890 53.890 54.008 -0.118 RESID 61 (D): CB 41.170 41.170 40.549 0.621 RESID 61 (D): H 7.758 7.758 8.632 -0.874 RESID 62 (G): N 109.820 109.820 109.025 0.795 RESID 62 (G): C 173.360 173.360 172.055 1.305 RESID 62 (G): CA 45.130 45.130 45.533 -0.403 RESID 62 (G): H 8.656 8.656 7.531 1.125 RESID 63 (D): N 121.160 121.160 120.919 0.241 RESID 63 (D): HA 4.502 4.502 4.712 -0.210 RESID 63 (D): C 176.020 176.020 174.839 1.181 RESID 63 (D): CA 55.100 55.100 53.965 1.135 RESID 63 (D): CB 41.720 41.720 43.138 -1.418 RESID 63 (D): H 8.099 8.099 8.342 -0.243 RESID 64 (V): N 114.530 114.530 119.582 -5.052 RESID 64 (V): HA 4.441 4.441 4.613 -0.172 RESID 64 (V): C 175.410 175.410 174.541 0.869 RESID 64 (V): CA 57.510 57.510 57.878 -0.368 RESID 64 (V): CB 33.800 33.800 33.577 0.223 RESID 64 (V): H 7.721 7.721 8.200 -0.479 RESID 65 (P): HA 4.475 4.475 4.330 0.145 RESID 66 (F): N 113.770 113.770 114.964 -1.194 RESID 66 (F): HA 5.285 5.285 4.971 0.314 RESID 66 (F): H 5.717 5.717 7.154 -1.437 RESID 67 (S): N 116.550 116.550 118.416 -1.866 RESID 67 (S): HA 4.037 4.037 4.129 -0.092 RESID 67 (S): C 175.300 175.300 176.420 -1.120 RESID 67 (S): CA 63.030 63.030 61.638 1.392 RESID 67 (S): H 7.521 7.521 8.037 -0.516 RESID 68 (Q): N 120.360 120.360 117.715 2.645 RESID 68 (Q): HA 4.421 4.421 4.268 0.153 RESID 68 (Q): C 177.110 177.110 176.534 0.576 RESID 68 (Q): CA 58.130 58.130 57.993 0.137 RESID 68 (Q): CB 27.340 27.340 27.849 -0.509 RESID 68 (Q): H 9.197 9.197 8.631 0.566 RESID 69 (K): N 118.620 118.620 117.090 1.530 RESID 69 (K): HA 4.598 4.598 4.566 0.032 RESID 69 (K): C 175.180 175.180 174.883 0.297 RESID 69 (K): CA 57.480 57.480 55.666 1.814 RESID 69 (K): CB 34.170 34.170 34.522 -0.352 RESID 69 (K): H 8.465 8.465 8.165 0.300 RESID 70 (V): N 117.230 117.230 119.885 -2.655 RESID 70 (V): HA 4.979 4.979 4.690 0.289 RESID 70 (V): C 173.500 173.500 173.868 -0.368 RESID 70 (V): CA 60.820 60.820 60.292 0.528 RESID 70 (V): CB 35.320 35.320 34.435 0.885 RESID 70 (V): H 7.585 7.585 7.693 -0.108 RESID 71 (A): N 129.280 129.280 133.157 -3.877 RESID 71 (A): HA 4.936 4.936 4.783 0.153 RESID 71 (A): C 177.020 177.020 175.980 1.040 RESID 71 (A): CA 51.320 51.320 50.672 0.648 RESID 71 (A): CB 21.190 21.190 20.038 1.152 RESID 71 (A): H 9.009 9.009 9.265 -0.256 RESID 72 (V): N 127.330 127.330 125.293 2.037 RESID 72 (V): HA 5.163 5.163 5.097 0.066 RESID 72 (V): C 175.860 175.860 176.046 -0.186 RESID 72 (V): CA 61.880 61.880 61.388 0.492 RESID 72 (V): CB 33.630 33.630 32.706 0.924 RESID 72 (V): H 9.082 9.082 8.616 0.466 RESID 73 (S): N 122.040 122.040 122.417 -0.377 RESID 73 (S): HA 4.951 4.951 4.825 0.126 RESID 73 (S): C 173.460 173.460 172.405 1.055 RESID 73 (S): CA 57.220 57.220 56.888 0.332 RESID 73 (S): CB 66.700 66.700 65.279 1.420 RESID 73 (S): H 9.520 9.520 9.159 0.361 RESID 74 (N): N 119.030 119.030 119.858 -0.828 RESID 74 (N): HA 5.005 5.005 4.822 0.183 RESID 74 (N): C 174.040 174.040 174.305 -0.265 RESID 74 (N): CA 54.590 54.590 53.459 1.131 RESID 74 (N): CB 39.580 39.580 39.345 0.235 RESID 74 (N): H 8.713 8.713 8.501 0.212 RESID 75 (Y): N 124.580 124.580 126.904 -2.324 RESID 75 (Y): HA 4.582 4.582 4.692 -0.110 RESID 75 (Y): C 173.570 173.570 173.442 0.128 RESID 75 (Y): CA 57.480 57.480 57.292 0.188 RESID 75 (Y): CB 42.490 42.490 41.913 0.578 RESID 75 (Y): H 8.409 8.409 9.053 -0.644 RESID 76 (D): N 128.860 128.860 129.439 -0.579 RESID 76 (D): HA 5.093 5.093 5.297 -0.204 RESID 76 (D): C 174.750 174.750 174.400 0.350 RESID 76 (D): CA 53.420 53.420 53.519 -0.099 RESID 76 (D): CB 41.880 41.880 42.627 -0.747 RESID 76 (D): H 8.057 8.057 8.279 -0.222 RESID 77 (S): N 117.800 117.800 122.184 -4.384 RESID 77 (S): HA 4.373 4.373 4.631 -0.258 RESID 77 (S): C 174.680 174.680 173.586 1.094 RESID 77 (S): CA 58.980 58.980 58.072 0.908 RESID 77 (S): CB 65.220 65.220 64.516 0.704 RESID 77 (S): H 7.594 7.594 8.507 -0.913 RESID 78 (D): N 123.410 123.410 126.217 -2.807 RESID 78 (D): HA 4.347 4.347 4.391 -0.044 RESID 78 (D): C 174.720 174.720 176.297 -1.577 RESID 78 (D): CA 55.970 55.970 54.768 1.202 RESID 78 (D): CB 40.190 40.190 40.776 -0.586 RESID 78 (D): H 9.089 9.089 8.882 0.207 RESID 79 (G): N 105.240 105.240 102.317 2.923 RESID 79 (G): C 173.930 173.930 173.535 0.395 RESID 79 (G): CA 45.420 45.420 44.863 0.557 RESID 79 (G): H 8.631 8.631 7.948 0.683 RESID 80 (Y): N 118.850 118.850 120.656 -1.806 RESID 80 (Y): HA 4.408 4.408 4.956 -0.548 RESID 80 (Y): C 175.200 175.200 174.889 0.311 RESID 80 (Y): CA 58.260 58.260 58.217 0.043 RESID 80 (Y): CB 40.730 40.730 40.559 0.171 RESID 80 (Y): H 8.228 8.228 7.924 0.304 RESID 81 (V): N 114.830 114.830 116.221 -1.391 RESID 81 (V): HA 5.346 5.346 5.516 -0.170 RESID 81 (V): C 175.580 175.580 175.031 0.549 RESID 81 (V): CA 59.310 59.310 59.286 0.024 RESID 81 (V): CB 35.590 35.590 34.281 1.309 RESID 81 (V): H 9.058 9.058 9.046 0.012 RESID 82 (G): N 110.680 110.680 113.600 -2.920 RESID 82 (G): C 174.230 174.230 172.525 1.705 RESID 82 (G): CA 46.930 46.930 45.735 1.195 RESID 82 (G): H 8.439 8.439 9.346 -0.907 RESID 83 (S): N 122.560 122.560 115.626 6.934 RESID 83 (S): HA 5.473 5.473 5.482 -0.009 RESID 83 (S): C 169.920 169.920 172.823 -2.903 RESID 83 (S): CA 58.130 58.130 56.886 1.244 RESID 83 (S): CB 67.720 67.720 67.061 0.659 RESID 83 (S): H 9.289 9.289 8.567 0.722 RESID 84 (Q): N 121.660 121.660 119.839 1.821 RESID 84 (Q): HA 5.439 5.439 5.430 0.009 RESID 84 (Q): C 173.290 173.290 174.172 -0.882 RESID 84 (Q): CA 53.350 53.350 53.638 -0.288 RESID 84 (Q): CB 32.750 32.750 32.635 0.115 RESID 84 (Q): H 9.227 9.227 9.302 -0.075 RESID 85 (A): N 125.650 125.650 127.382 -1.732 RESID 85 (A): HA 5.647 5.647 5.140 0.507 RESID 85 (A): C 175.950 175.950 175.155 0.795 RESID 85 (A): CA 50.070 50.070 50.511 -0.441 RESID 85 (A): CB 23.150 23.150 21.046 2.104 RESID 85 (A): H 9.565 9.565 9.306 0.259 RESID 86 (V): N 120.460 120.460 126.662 -6.202 RESID 86 (V): HA 4.892 4.892 4.715 0.177 RESID 86 (V): C 175.330 175.330 174.637 0.693 RESID 86 (V): CA 61.020 61.020 61.804 -0.784 RESID 86 (V): CB 34.580 34.580 32.854 1.726 RESID 86 (V): H 8.831 8.831 9.187 -0.356 RESID 87 (F): N 122.820 122.820 126.489 -3.669 RESID 87 (F): HA 6.118 6.118 5.853 0.265 RESID 87 (F): C 174.680 174.680 173.986 0.694 RESID 87 (F): CA 54.270 54.270 54.782 -0.512 RESID 87 (F): CB 42.700 42.700 43.122 -0.422 RESID 87 (F): H 8.367 8.367 8.999 -0.632 RESID 88 (S): N 114.380 114.380 114.809 -0.429 RESID 88 (S): HA 4.943 4.943 4.701 0.242 RESID 88 (S): C 172.100 172.100 173.490 -1.390 RESID 88 (S): CA 57.410 57.410 57.341 0.069 RESID 88 (S): CB 66.090 66.090 66.255 -0.166 RESID 88 (S): H 8.317 8.317 9.081 -0.764 RESID 89 (D): N 120.080 120.080 118.998 1.082 RESID 89 (D): HA 4.026 4.026 4.318 -0.292 RESID 89 (D): C 175.650 175.650 175.425 0.225 RESID 89 (D): CA 56.040 56.040 55.555 0.485 RESID 89 (D): CB 38.980 38.980 40.617 -1.637 RESID 89 (D): H 8.373 8.373 8.556 -0.183 RESID 90 (L): N 120.920 120.920 117.022 3.898 RESID 90 (L): HA 4.327 4.327 4.747 -0.420 RESID 90 (L): C 177.990 177.990 177.273 0.717 RESID 90 (L): CA 55.910 55.910 53.955 1.955 RESID 90 (L): CB 42.610 42.610 44.453 -1.843 RESID 90 (L): H 9.440 9.440 8.069 1.371 RESID 91 (T): N 110.970 110.970 115.414 -4.444 RESID 91 (T): HA 4.652 4.652 4.994 -0.342 RESID 91 (T): C 176.640 176.640 176.042 0.598 RESID 91 (T): CA 60.620 60.620 60.834 -0.214 RESID 91 (T): CB 70.760 70.760 70.689 0.071 RESID 91 (T): H 8.745 8.745 8.686 0.059 RESID 92 (F): N 119.220 119.220 125.135 -5.915 RESID 92 (F): HA 4.320 4.320 4.052 0.268 RESID 92 (F): C 178.830 178.830 176.310 2.520 RESID 92 (F): CA 58.200 58.200 62.032 -3.832 RESID 92 (F): CB 36.020 36.020 39.290 -3.270 RESID 92 (F): H 9.378 9.378 9.134 0.244 RESID 93 (A): N 118.700 118.700 119.761 -1.061 RESID 93 (A): HA 4.234 4.234 4.016 0.218 RESID 93 (A): C 179.900 179.900 178.676 1.224 RESID 93 (A): CA 54.270 54.270 54.583 -0.313 RESID 93 (A): CB 19.170 19.170 18.309 0.861 RESID 93 (A): H 8.036 8.036 8.837 -0.801 RESID 94 (E): N 118.280 118.280 117.723 0.557 RESID 94 (E): HA 3.966 3.966 4.057 -0.091 RESID 94 (E): C 177.370 177.370 178.056 -0.686 RESID 94 (E): CA 58.000 58.000 57.416 0.584 RESID 94 (E): CB 30.250 30.250 29.193 1.057 RESID 94 (E): H 7.455 7.455 7.660 -0.205 RESID 95 (L): N 117.740 117.740 122.071 -4.331 RESID 95 (L): HA 3.840 3.840 4.047 -0.207 RESID 95 (L): C 177.290 177.290 175.682 1.608 RESID 95 (L): CA 59.900 59.900 59.500 0.400 RESID 95 (L): H 7.121 7.121 7.319 -0.198 RESID 96 (P): C 179.870 179.870 179.301 0.569 RESID 96 (P): CA 65.800 65.800 65.338 0.462 RESID 96 (P): CB 31.600 31.600 31.330 0.270 RESID 97 (Q): N 114.090 114.090 117.341 -3.251 RESID 97 (Q): HA 4.187 4.187 4.069 0.118 RESID 97 (Q): C 177.900 177.900 178.760 -0.860 RESID 97 (Q): CA 57.670 57.670 58.820 -1.150 RESID 97 (Q): CB 29.000 29.000 28.585 0.415 RESID 97 (Q): H 7.787 7.787 7.761 0.026 RESID 98 (L): N 119.820 119.820 115.154 4.666 RESID 98 (L): HA 3.915 3.915 4.496 -0.581 RESID 98 (L): C 178.030 178.030 177.607 0.423 RESID 98 (L): CA 57.670 57.670 57.136 0.534 RESID 98 (L): CB 42.440 42.440 41.100 1.340 RESID 98 (L): H 8.086 8.086 8.379 -0.293 RESID 99 (A): N 118.210 118.210 121.312 -3.102 RESID 99 (A): HA 3.807 3.807 4.092 -0.285 RESID 99 (A): C 177.090 177.090 179.032 -1.942 RESID 99 (A): CA 54.730 54.730 54.662 0.068 RESID 99 (A): CB 18.400 18.400 18.182 0.218 RESID 99 (A): H 7.349 7.349 7.748 -0.399 RESID 100 (N): N 112.410 112.410 117.517 -5.107 RESID 100 (N): HA 4.374 4.374 4.368 0.006 RESID 100 (N): C 176.240 176.240 177.059 -0.819 RESID 100 (N): CA 54.270 54.270 56.237 -1.967 RESID 100 (N): CB 38.620 38.620 37.928 0.692 RESID 100 (N): H 7.443 7.443 7.414 0.029 RESID 101 (M): N 115.650 115.650 120.106 -4.456 RESID 101 (M): HA 3.738 3.738 4.019 -0.281 RESID 101 (M): C 176.070 176.070 178.243 -2.173 RESID 101 (M): CA 59.510 59.510 59.337 0.173 RESID 101 (M): CB 35.170 35.170 32.529 2.641 RESID 101 (M): H 7.733 7.733 7.681 0.052 RESID 102 (N): N 114.600 114.600 117.075 -2.475 RESID 102 (N): HA 4.832 4.832 4.395 0.437 RESID 102 (N): C 174.870 174.870 177.857 -2.987 RESID 102 (N): CA 53.610 53.610 55.928 -2.317 RESID 102 (N): CB 42.930 42.930 38.443 4.487 RESID 102 (N): H 7.189 7.189 7.815 -0.626 RESID 103 (S): C 175.690 175.690 176.174 -0.484 RESID 103 (S): CA 61.540 61.540 61.483 0.056 RESID 103 (S): CB 63.350 63.350 63.059 0.291 RESID 104 (D): N 121.490 121.490 121.388 0.102 RESID 104 (D): HA 4.750 4.750 4.465 0.285 RESID 104 (D): C 176.290 176.290 177.153 -0.863 RESID 104 (D): CA 56.560 56.560 56.408 0.152 RESID 104 (D): CB 41.330 41.330 40.981 0.349 RESID 104 (D): H 8.761 8.761 7.841 0.920 RESID 105 (A): N 121.330 121.330 119.510 1.820 RESID 105 (A): HA 4.352 4.352 4.441 -0.089 RESID 105 (A): C 175.950 175.950 177.353 -1.403 RESID 105 (A): CA 51.970 51.970 52.809 -0.839 RESID 105 (A): CB 18.890 18.890 19.872 -0.982 RESID 105 (A): H 7.847 7.847 7.681 0.166 RESID 106 (A): N 120.580 120.580 121.076 -0.496 RESID 106 (A): HA 4.117 4.117 4.608 -0.491 RESID 106 (A): C 178.440 178.440 178.087 0.353 RESID 106 (A): CA 54.460 54.460 52.027 2.433 RESID 106 (A): CB 19.200 19.200 20.542 -1.342 RESID 106 (A): H 7.183 7.183 7.452 -0.269 RESID 107 (G): N 106.130 106.130 106.936 -0.806 RESID 107 (G): C 174.310 174.310 173.087 1.223 RESID 107 (G): CA 45.750 45.750 45.166 0.584 RESID 107 (G): H 8.554 8.554 8.444 0.110 RESID 108 (V): N 121.330 121.330 114.646 6.684 RESID 108 (V): HA 4.525 4.525 5.027 -0.502 RESID 108 (V): C 174.360 174.360 173.647 0.713 RESID 108 (V): CA 61.740 61.740 58.335 3.405 RESID 108 (V): CB 32.950 32.950 34.270 -1.320 RESID 108 (V): H 7.806 7.806 7.224 0.582 RESID 109 (N): N 124.120 124.120 120.297 3.823 RESID 109 (N): HA 4.991 4.991 5.047 -0.056 RESID 109 (N): C 172.880 172.880 173.081 -0.201 RESID 109 (N): CA 52.830 52.830 52.501 0.329 RESID 109 (N): CB 42.690 42.690 41.846 0.843 RESID 109 (N): H 8.617 8.617 9.018 -0.401 RESID 110 (L): N 124.250 124.250 126.379 -2.129 RESID 110 (L): HA 4.768 4.768 4.904 -0.136 RESID 110 (L): C 173.470 173.470 175.844 -2.374 RESID 110 (L): CA 54.990 54.990 54.611 0.379 RESID 110 (L): CB 45.600 45.600 45.304 0.296 RESID 110 (L): H 7.885 7.885 8.590 -0.705 RESID 111 (S): N 116.380 116.380 118.914 -2.534 RESID 111 (S): HA 4.711 4.711 4.790 -0.079 RESID 111 (S): C 172.350 172.350 172.452 -0.102 RESID 111 (S): CA 56.890 56.890 56.852 0.038 RESID 111 (S): CB 66.410 66.410 65.435 0.975 RESID 111 (S): H 8.681 8.681 9.069 -0.388 RESID 112 (L): N 125.080 125.080 126.291 -1.211 RESID 112 (L): HA 5.078 5.078 5.136 -0.058 RESID 112 (L): C 174.950 174.950 175.524 -0.574 RESID 112 (L): CA 53.480 53.480 54.245 -0.764 RESID 112 (L): CB 46.060 46.060 45.189 0.871 RESID 112 (L): H 8.482 8.482 8.556 -0.074 RESID 113 (R): N 119.310 119.310 124.827 -5.517 RESID 113 (R): HA 4.835 4.835 4.918 -0.083 RESID 113 (R): C 173.170 173.170 174.274 -1.104 RESID 113 (R): CA 54.530 54.530 54.330 0.200 RESID 113 (R): CB 34.090 34.090 34.808 -0.718 RESID 113 (R): H 8.471 8.471 9.100 -0.629 RESID 114 (R): N 122.950 122.950 122.765 0.185 RESID 114 (R): HA 5.274 5.274 4.933 0.341 RESID 114 (R): C 175.810 175.810 175.283 0.527 RESID 114 (R): CA 54.660 54.660 55.278 -0.618 RESID 114 (R): CB 32.870 32.870 30.980 1.890 RESID 114 (R): H 8.976 8.976 8.795 0.181 RESID 115 (N): N 126.960 126.960 126.494 0.466 RESID 115 (N): HA 4.912 4.912 4.876 0.036 RESID 115 (N): C 175.230 175.230 174.985 0.245 RESID 115 (N): CA 51.910 51.910 51.772 0.138 RESID 115 (N): CB 39.970 39.970 40.013 -0.043 RESID 115 (N): H 9.446 9.446 9.053 0.393 RESID 116 (G): N 116.850 116.850 115.899 0.951 RESID 116 (G): H 9.171 9.171 8.657 0.514 RESID 117 (N): N 125.360 125.360 121.859 3.501 RESID 117 (N): HA 4.425 4.425 4.789 -0.364 RESID 117 (N): C 172.050 172.050 174.580 -2.530 RESID 117 (N): CA 53.090 53.090 52.529 0.561 RESID 117 (N): CB 38.690 38.690 40.178 -1.488 RESID 117 (N): H 8.802 8.802 8.390 0.412 RESID 118 (I): N 118.420 118.420 115.496 2.924 RESID 118 (I): HA 4.613 4.613 4.354 0.259 RESID 118 (I): C 174.560 174.560 173.553 1.007 RESID 118 (I): CA 60.160 60.160 60.105 0.055 RESID 118 (I): CB 40.180 40.180 40.102 0.078 RESID 118 (I): H 7.661 7.661 7.836 -0.175 RESID 119 (V): N 127.270 127.270 123.164 4.106 RESID 119 (V): HA 4.778 4.778 4.914 -0.136 RESID 119 (V): C 174.400 174.400 175.108 -0.708 RESID 119 (V): CA 62.130 62.130 60.255 1.875 RESID 119 (V): CB 34.290 34.290 34.450 -0.160 RESID 119 (V): H 8.921 8.921 8.794 0.127 RESID 120 (I): N 125.190 125.190 121.489 3.701 RESID 120 (I): HA 4.642 4.642 4.945 -0.303 RESID 120 (I): C 174.760 174.760 173.506 1.254 RESID 120 (I): CA 61.080 61.080 59.245 1.835 RESID 120 (I): CB 42.340 42.340 41.042 1.298 RESID 120 (I): H 8.966 8.966 9.268 -0.302 RESID 121 (L): N 130.790 130.790 127.023 3.767 RESID 121 (L): HA 5.255 5.255 5.346 -0.091 RESID 121 (L): C 175.620 175.620 174.584 1.036 RESID 121 (L): CA 53.870 53.870 53.198 0.672 RESID 121 (L): CB 45.380 45.380 45.491 -0.111 RESID 121 (L): H 9.469 9.469 9.202 0.267 RESID 122 (E): N 127.240 127.240 124.438 2.802 RESID 122 (E): HA 5.065 5.065 5.234 -0.169 RESID 122 (E): C 175.150 175.150 174.935 0.215 RESID 122 (E): CA 55.380 55.380 54.104 1.276 RESID 122 (E): CB 33.820 33.820 32.798 1.022 RESID 122 (E): H 8.737 8.737 9.159 -0.422 RESID 123 (G): N 110.660 110.660 110.936 -0.276 RESID 123 (G): C 172.210 172.210 172.130 0.080 RESID 123 (G): CA 45.360 45.360 44.148 1.212 RESID 123 (G): H 8.926 8.926 9.144 -0.218 RESID 124 (R): N 122.760 122.760 121.015 1.745 RESID 124 (R): HA 4.971 4.971 5.447 -0.476 RESID 124 (R): C 173.450 173.450 173.831 -0.381 RESID 124 (R): CA 55.640 55.640 54.632 1.008 RESID 124 (R): CB 34.020 34.020 35.631 -1.611 RESID 124 (R): H 8.960 8.960 9.132 -0.172 RESID 125 (A): N 125.310 125.310 124.780 0.530 RESID 125 (A): HA 4.802 4.802 4.998 -0.196 RESID 125 (A): C 174.180 174.180 174.804 -0.624 RESID 125 (A): CA 51.060 51.060 50.564 0.496 RESID 125 (A): CB 22.120 22.120 22.123 -0.003 RESID 125 (A): H 8.798 8.798 9.035 -0.237 RESID 126 (D): N 122.090 122.090 124.729 -2.639 RESID 126 (D): HA 4.685 4.685 4.927 -0.242 RESID 126 (D): C 175.550 175.550 175.597 -0.047 RESID 126 (D): CA 53.550 53.550 53.063 0.486 RESID 126 (D): CB 40.850 40.850 41.644 -0.794 RESID 126 (D): H 8.538 8.538 8.398 0.140 RESID 127 (L): N 126.040 126.040 125.058 0.982 RESID 127 (L): HA 4.715 4.715 4.749 -0.034 RESID 127 (L): C 179.010 179.010 177.884 1.126 RESID 127 (L): CA 54.920 54.920 54.115 0.805 RESID 127 (L): CB 40.180 40.180 41.668 -1.488 RESID 127 (L): H 7.633 7.633 7.813 -0.180 RESID 128 (T): N 117.300 117.300 117.459 -0.159 RESID 128 (T): HA 3.431 3.431 4.125 -0.694 RESID 128 (T): C 176.060 176.060 176.560 -0.500 RESID 128 (T): CA 66.910 66.910 66.638 0.272 RESID 128 (T): CB 69.320 69.320 68.675 0.645 RESID 128 (T): H 8.946 8.946 7.908 1.038 RESID 129 (S): N 114.130 114.130 115.885 -1.755 RESID 129 (S): HA 4.438 4.438 4.362 0.076 RESID 129 (S): C 173.830 173.830 174.264 -0.434 RESID 129 (S): CA 58.980 58.980 58.548 0.431 RESID 129 (S): CB 63.840 63.840 63.027 0.813 RESID 129 (S): H 8.562 8.562 8.258 0.304 RESID 130 (V): N 122.310 122.310 121.150 1.160 RESID 130 (V): HA 4.022 4.022 3.838 0.184 RESID 130 (V): C 175.000 175.000 176.109 -1.109 RESID 130 (V): CA 62.590 62.590 62.694 -0.104 RESID 130 (V): CB 31.930 31.930 30.350 1.580 RESID 130 (V): H 7.425 7.425 7.776 -0.351 RESID 133 (P): C 177.250 177.250 176.600 0.650 RESID 133 (P): CA 64.420 64.420 64.369 0.051 RESID 133 (P): CB 32.260 32.260 32.304 -0.044 RESID 134 (D): N 117.360 117.360 118.633 -1.273 RESID 134 (D): HA 4.846 4.846 4.769 0.077 RESID 134 (D): C 175.760 175.760 175.172 0.588 RESID 134 (D): CA 53.940 53.940 53.220 0.720 RESID 134 (D): CB 41.870 41.870 41.651 0.219 RESID 134 (D): H 8.348 8.348 8.702 -0.354 RESID 135 (A): N 123.540 123.540 122.689 0.851 RESID 135 (A): HA 4.283 4.283 4.368 -0.085 RESID 135 (A): C 176.200 176.200 175.848 0.352 RESID 135 (A): CA 54.270 54.270 52.315 1.956 RESID 135 (A): CB 19.890 19.890 19.712 0.178 RESID 135 (A): H 7.338 7.338 7.137 0.201 RESID 136 (D): N 124.730 124.730 124.339 0.391 RESID 136 (D): HA 4.669 4.669 5.245 -0.576 RESID 136 (D): C 173.480 173.480 174.861 -1.381 RESID 136 (D): CA 53.220 53.220 53.509 -0.289 RESID 136 (D): CB 42.540 42.540 43.898 -1.357 RESID 136 (D): H 8.066 8.066 7.971 0.095 RESID 137 (V): N 125.150 125.150 126.344 -1.194 RESID 137 (V): HA 5.207 5.207 5.059 0.148 RESID 137 (V): C 174.550 174.550 174.682 -0.132 RESID 137 (V): CA 61.020 61.020 61.000 0.020 RESID 137 (V): CB 33.350 33.350 33.893 -0.543 RESID 137 (V): H 8.764 8.764 8.650 0.114 RESID 138 (E): N 126.880 126.880 127.507 -0.627 RESID 138 (E): HA 5.424 5.424 5.050 0.374 RESID 138 (E): C 173.470 173.470 174.500 -1.030 RESID 138 (E): CA 55.250 55.250 54.944 0.306 RESID 138 (E): CB 36.250 36.250 32.310 3.940 RESID 138 (E): H 8.521 8.521 9.282 -0.761 RESID 139 (L): N 126.920 126.920 128.668 -1.748 RESID 139 (L): HA 5.597 5.597 5.337 0.260 RESID 139 (L): C 174.620 174.620 174.943 -0.323 RESID 139 (L): CA 53.480 53.480 53.419 0.061 RESID 139 (L): CB 46.330 46.330 44.585 1.745 RESID 139 (L): H 8.917 8.917 9.283 -0.366 RESID 140 (T): N 124.170 124.170 124.561 -0.391 RESID 140 (T): HA 5.452 5.452 5.178 0.274 RESID 140 (T): C 173.350 173.350 173.055 0.295 RESID 140 (T): CA 62.520 62.520 61.904 0.616 RESID 140 (T): CB 71.080 71.080 71.228 -0.148 RESID 140 (T): H 9.026 9.026 9.549 -0.523 RESID 141 (V): N 126.100 126.100 126.769 -0.669 RESID 141 (V): HA 4.803 4.803 5.314 -0.511 RESID 141 (V): C 172.450 172.450 173.790 -1.340 RESID 141 (V): CA 61.150 61.150 60.403 0.747 RESID 141 (V): CB 35.100 35.100 34.904 0.196 RESID 141 (V): H 9.670 9.670 9.275 0.395 RESID 142 (A): N 129.650 129.650 129.989 -0.339 RESID 142 (A): HA 5.301 5.301 4.836 0.465 RESID 142 (A): C 175.870 175.870 175.298 0.572 RESID 142 (A): CA 50.470 50.470 49.803 0.667 RESID 142 (A): CB 21.710 21.710 21.936 -0.226 RESID 142 (A): H 8.770 8.770 9.132 -0.362 RESID 143 (F): N 120.760 120.760 118.072 2.688 RESID 143 (F): HA 4.665 4.665 5.491 -0.826 RESID 143 (F): C 174.760 174.760 173.679 1.081 RESID 143 (F): CA 56.490 56.490 54.123 2.367 RESID 143 (F): CB 41.260 41.260 41.334 -0.074 RESID 143 (F): H 9.313 9.313 8.585 0.728 RESID 144 (P): HA 4.607 4.607 4.417 0.190 RESID 144 (P): C 174.230 174.230 175.513 -1.283 RESID 144 (P): CA 63.440 63.440 63.450 -0.010 RESID 144 (P): CB 30.500 30.500 29.429 1.071 RESID 145 (A): N 119.630 119.630 123.300 -3.670 RESID 145 (A): HA 4.407 4.407 4.554 -0.147 RESID 145 (A): C 174.040 174.040 175.596 -1.556 RESID 145 (A): CA 50.400 50.400 51.642 -1.242 RESID 145 (A): CB 23.810 23.810 20.740 3.070 RESID 145 (A): H 7.234 7.234 8.404 -1.170 RESID 146 (A): N 117.290 117.290 121.236 -3.946 RESID 146 (A): HA 3.677 3.677 4.863 -1.186 RESID 146 (A): C 177.360 177.360 174.994 2.366 RESID 146 (A): CA 53.220 53.220 52.500 0.720 RESID 146 (A): CB 18.670 18.670 20.847 -2.177 RESID 146 (A): H 8.190 8.190 8.221 -0.031 RESID 147 (V): N 120.660 120.660 122.836 -2.176 RESID 147 (V): HA 3.971 3.971 4.115 -0.144 RESID 147 (V): C 177.840 177.840 175.330 2.510 RESID 147 (V): CA 62.520 62.520 62.348 0.172 RESID 147 (V): CB 32.600 32.600 33.151 -0.552 RESID 147 (V): H 8.153 8.153 8.972 -0.819 RESID 148 (T): N 121.820 121.820 123.048 -1.228 RESID 148 (T): HA 4.250 4.250 4.483 -0.233 RESID 148 (T): C 175.570 175.570 174.734 0.836 RESID 148 (T): CA 63.110 63.110 63.340 -0.230 RESID 148 (T): CB 68.780 68.780 69.799 -1.020 RESID 148 (T): H 9.060 9.060 8.742 0.318 RESID 149 (S): N 114.900 114.900 116.075 -1.175 RESID 149 (S): HA 4.604 4.604 4.812 -0.208 RESID 149 (S): C 172.740 172.740 172.055 0.685 RESID 149 (S): CA 57.670 57.670 58.349 -0.680 RESID 149 (S): CB 65.060 65.060 65.972 -0.912 RESID 149 (S): H 7.277 7.277 7.955 -0.678 RESID 150 (T): N 117.480 117.480 116.249 1.231 RESID 150 (T): HA 5.180 5.180 4.699 0.481 RESID 150 (T): C 171.280 171.280 173.288 -2.008 RESID 150 (T): CA 60.880 60.880 60.927 -0.047 RESID 150 (T): CB 68.780 68.780 70.913 -2.133 RESID 150 (T): H 8.391 8.391 8.261 0.130 RESID 151 (N): N 122.630 122.630 122.299 0.331 RESID 151 (N): HA 5.208 5.208 5.084 0.124 RESID 151 (N): C 176.840 176.840 174.144 2.696 RESID 151 (N): CA 52.370 52.370 52.750 -0.380 RESID 151 (N): CB 38.760 38.760 39.844 -1.084 RESID 151 (N): H 8.258 8.258 9.055 -0.797 RESID 152 (G): N 112.460 112.460 110.642 1.818 RESID 152 (G): C 171.530 171.530 172.506 -0.976 RESID 152 (G): CA 42.610 42.610 45.447 -2.837 RESID 152 (G): H 8.936 8.936 8.102 0.834 RESID 153 (D): N 118.450 118.450 123.780 -5.330 RESID 153 (D): HA 4.641 4.641 4.860 -0.219 RESID 153 (D): C 175.820 175.820 175.294 0.526 RESID 153 (D): CA 53.480 53.480 53.140 0.340 RESID 153 (D): CB 41.800 41.800 41.724 0.076 RESID 153 (D): H 8.152 8.152 8.010 0.142 RESID 154 (R): N 125.660 125.660 123.900 1.760 RESID 154 (R): HA 4.671 4.671 4.224 0.447 RESID 154 (R): C 176.270 176.270 175.582 0.688 RESID 154 (R): CA 55.970 55.970 56.386 -0.416 RESID 154 (R): CB 29.290 29.290 29.767 -0.477 RESID 154 (R): H 8.461 8.461 8.509 -0.048 RESID 155 (I): N 126.290 126.290 125.994 0.296 RESID 155 (I): HA 4.029 4.029 3.965 0.064 RESID 155 (I): C 176.730 176.730 176.806 -0.076 RESID 155 (I): CA 63.310 63.310 63.337 -0.027 RESID 155 (I): CB 37.940 37.940 38.706 -0.766 RESID 155 (I): H 8.199 8.199 8.504 -0.305 RESID 156 (E): N 119.650 119.650 117.705 1.945 RESID 156 (E): HA 4.663 4.663 4.658 0.005 RESID 156 (E): C 174.910 174.910 174.920 -0.010 RESID 156 (E): CA 54.460 54.460 53.049 1.411 RESID 156 (E): CB 31.790 31.790 30.896 0.894 RESID 156 (E): H 8.380 8.380 7.902 0.478 RESID 157 (P): HA 4.120 4.120 4.257 -0.137 RESID 157 (P): C 177.710 177.710 176.318 1.392 RESID 157 (P): CA 66.910 66.910 65.084 1.827 RESID 157 (P): CB 31.380 31.380 31.987 -0.607 RESID 158 (E): N 112.170 112.170 113.648 -1.478 RESID 158 (E): HA 4.541 4.541 4.616 -0.075 RESID 158 (E): C 174.890 174.890 174.462 0.428 RESID 158 (E): CA 57.080 57.080 55.592 1.488 RESID 158 (E): CB 30.370 30.370 29.659 0.711 RESID 158 (E): H 8.514 8.514 8.845 -0.331 RESID 159 (V): N 118.090 118.090 119.606 -1.516 RESID 159 (V): HA 5.244 5.244 4.430 0.814 RESID 159 (V): C 174.260 174.260 173.703 0.557 RESID 159 (V): CA 61.870 61.870 61.087 0.783 RESID 159 (V): CB 35.240 35.240 34.642 0.599 RESID 159 (V): H 7.489 7.489 7.405 0.084 RESID 160 (V): N 124.000 124.000 126.655 -2.655 RESID 160 (V): HA 4.897 4.897 4.459 0.438 RESID 160 (V): C 172.900 172.900 173.172 -0.272 RESID 160 (V): CA 59.050 59.050 60.424 -1.374 RESID 160 (V): CB 35.040 35.040 35.776 -0.736 RESID 160 (V): H 9.061 9.061 8.815 0.246 RESID 161 (Q): N 124.850 124.850 121.879 2.971 RESID 161 (Q): HA 5.669 5.669 5.224 0.445 RESID 161 (Q): C 174.090 174.090 173.479 0.611 RESID 161 (Q): CA 53.870 53.870 53.836 0.035 RESID 161 (Q): CB 36.590 36.590 33.399 3.191 RESID 161 (Q): H 8.729 8.729 8.571 0.158 RESID 162 (W): N 125.290 125.290 123.021 2.269 RESID 162 (W): HA 4.932 4.932 5.102 -0.170 RESID 162 (W): C 174.970 174.970 175.380 -0.410 RESID 162 (W): CA 58.980 58.980 55.788 3.192 RESID 162 (W): CB 33.210 33.210 33.590 -0.381 RESID 162 (W): H 9.737 9.737 9.458 0.279 RESID 163 (K): N 124.450 124.450 123.249 1.201 RESID 163 (K): HA 4.949 4.949 5.003 -0.054 RESID 163 (K): C 176.600 176.600 175.976 0.624 RESID 163 (K): CA 55.380 55.380 55.389 -0.009 RESID 163 (K): CB 32.200 32.200 33.742 -1.542 RESID 163 (K): H 8.607 8.607 8.748 -0.141 RESID 164 (L): N 126.720 126.720 127.578 -0.858 RESID 164 (L): HA 4.412 4.412 4.449 -0.037 RESID 164 (L): C 176.240 176.240 176.137 0.103 RESID 164 (L): CA 55.710 55.710 54.599 1.111 RESID 164 (L): CB 42.070 42.070 42.267 -0.197 RESID 164 (L): H 8.421 8.421 9.218 -0.797 RESID 165 (K): N 124.100 124.100 124.660 -0.560 RESID 165 (K): HA 4.567 4.567 4.987 -0.419 RESID 165 (K): C 174.700 174.700 173.959 0.741 RESID 165 (K): CA 54.140 54.140 53.136 1.004 RESID 165 (K): CB 33.070 33.070 34.240 -1.170 RESID 165 (K): H 8.478 8.478 8.591 -0.113 RESID 166 (P): HA 4.308 4.308 4.384 -0.076 RESID 166 (P): C 176.680 176.680 177.503 -0.823 RESID 166 (P): CA 63.570 63.570 63.007 0.563 RESID 166 (P): CB 32.940 32.940 32.036 0.903 RESID 167 (G): N 108.330 108.330 109.527 -1.197 RESID 167 (G): C 173.420 173.420 173.954 -0.534 RESID 167 (G): CA 46.210 46.210 45.856 0.354 RESID 167 (G): H 7.569 7.569 8.779 -1.210 RESID 168 (V): N 109.980 109.980 115.284 -5.304 RESID 168 (V): HA 4.788 4.788 4.434 0.354 RESID 168 (V): C 176.480 176.480 175.135 1.345 RESID 168 (V): CA 59.050 59.050 59.953 -0.903 RESID 168 (V): CB 37.200 37.200 34.682 2.518 RESID 168 (V): H 6.866 6.866 7.051 -0.185 RESID 169 (V): N 125.260 125.260 123.906 1.354 RESID 169 (V): HA 4.753 4.753 4.347 0.406 RESID 169 (V): C 176.760 176.760 175.576 1.184 RESID 169 (V): CA 62.650 62.650 61.304 1.346 RESID 169 (V): CB 32.150 32.150 32.138 0.012 RESID 169 (V): H 8.860 8.860 8.373 0.487 RESID 170 (S): N 124.570 124.570 125.658 -1.088 RESID 170 (S): HA 4.986 4.986 4.583 0.403 RESID 170 (S): C 172.580 172.580 173.793 -1.213 RESID 170 (S): CA 59.120 59.120 58.403 0.717 RESID 170 (S): CB 66.220 66.220 63.999 2.221 RESID 170 (S): H 8.861 8.861 8.386 0.475 RESID 171 (T): N 114.410 114.410 116.665 -2.255 RESID 171 (T): HA 4.854 4.854 4.892 -0.038 RESID 171 (T): C 174.240 174.240 173.880 0.360 RESID 171 (T): CA 60.820 60.820 60.206 0.614 RESID 171 (T): CB 71.260 71.260 70.471 0.789 RESID 171 (T): H 8.426 8.426 8.388 0.038 RESID 172 (M): N 123.120 123.120 127.114 -3.994 RESID 172 (M): HA 4.641 4.641 3.995 0.646 RESID 172 (M): C 174.230 174.230 174.263 -0.033 RESID 172 (M): CA 55.380 55.380 54.067 1.313 RESID 172 (M): CB 35.690 35.690 33.680 2.010 RESID 172 (M): H 8.340 8.340 9.115 -0.775 RESID 173 (S): N 116.190 116.190 119.704 -3.514 RESID 173 (S): HA 5.369 5.369 5.485 -0.116 RESID 173 (S): C 174.750 174.750 172.988 1.762 RESID 173 (S): CA 56.890 56.890 56.900 -0.010 RESID 173 (S): CB 65.960 65.960 66.321 -0.361 RESID 173 (S): H 8.587 8.587 8.571 0.016 RESID 174 (A): N 127.330 127.330 126.381 0.949 RESID 174 (A): HA 5.387 5.387 5.001 0.386 RESID 174 (A): C 174.260 174.260 174.882 -0.622 RESID 174 (A): CA 52.700 52.700 51.870 0.830 RESID 174 (A): CB 23.370 23.370 22.843 0.527 RESID 174 (A): H 9.026 9.026 9.168 -0.142 RESID 175 (Q): N 117.210 117.210 121.993 -4.783 RESID 175 (Q): HA 5.610 5.610 5.433 0.177 RESID 175 (Q): C 173.590 173.590 174.210 -0.620 RESID 175 (Q): CA 54.400 54.400 54.306 0.095 RESID 175 (Q): CB 33.200 33.200 32.948 0.252 RESID 175 (Q): H 8.379 8.379 9.009 -0.630 RESID 176 (A): N 122.060 122.060 124.939 -2.879 RESID 176 (A): HA 4.656 4.656 4.801 -0.145 RESID 176 (A): C 174.200 174.200 174.636 -0.436 RESID 176 (A): CA 51.710 51.710 51.049 0.661 RESID 176 (A): CB 24.360 24.360 22.825 1.535 RESID 176 (A): H 8.749 8.749 8.944 -0.195 RESID 177 (R): N 119.960 119.960 119.893 0.067 RESID 177 (R): HA 5.534 5.534 4.399 1.135 RESID 177 (R): C 176.370 176.370 175.061 1.309 RESID 177 (R): CA 54.660 54.660 55.476 -0.816 RESID 177 (R): CB 32.610 32.610 31.287 1.323 RESID 177 (R): H 7.795 7.795 8.028 -0.234 RESID 178 (Y): N 121.900 121.900 123.843 -1.943 RESID 178 (Y): HA 4.692 4.692 4.765 -0.073 RESID 178 (Y): C 173.740 173.740 175.244 -1.504 RESID 178 (Y): CA 58.260 58.260 54.735 3.525 RESID 178 (Y): CB 37.850 37.850 41.236 -3.385 RESID 178 (Y): H 8.574 8.574 8.851 -0.277 RESID 179 (T): N 116.560 116.560 117.831 -1.271 RESID 179 (T): HA 3.723 3.723 4.252 -0.529 RESID 179 (T): C 173.170 173.170 174.285 -1.115 RESID 179 (T): CA 63.770 63.770 62.787 0.983 RESID 179 (T): CB 70.610 70.610 68.516 2.094 RESID 179 (T): H 8.254 8.254 8.760 -0.506 RESID 180 (D): N 125.790 125.790 126.870 -1.080 RESID 180 (D): HA 4.296 4.296 4.423 -0.127 RESID 180 (D): C 175.690 175.690 176.756 -1.066 RESID 180 (D): CA 51.910 51.910 53.411 -1.501 RESID 180 (D): CB 41.980 41.980 42.532 -0.552 RESID 180 (D): H 8.175 8.175 8.879 -0.704 RESID 181 (P): HA 4.337 4.337 4.313 0.024 RESID 181 (P): C 177.880 177.880 177.352 0.528 RESID 181 (P): CA 64.490 64.490 64.631 -0.141 RESID 181 (P): CB 32.220 32.220 32.179 0.041 RESID 182 (N): N 117.380 117.380 116.691 0.689 RESID 182 (N): HA 4.651 4.651 4.647 0.004 RESID 182 (N): C 175.950 175.950 175.149 0.801 RESID 182 (N): CA 54.590 54.590 53.372 1.218 RESID 182 (N): CB 39.030 39.030 38.893 0.137 RESID 182 (N): H 8.539 8.539 8.465 0.074 RESID 183 (T): N 112.320 112.320 108.341 3.979 RESID 183 (T): HA 4.313 4.313 3.878 0.435 RESID 183 (T): C 174.800 174.800 173.665 1.135 RESID 183 (T): CA 62.520 62.520 62.468 0.052 RESID 183 (T): CB 70.020 70.020 67.349 2.671 RESID 183 (T): H 7.733 7.733 8.780 -1.047 RESID 184 (R): N 123.680 123.680 122.206 1.474 RESID 184 (R): HA 4.378 4.378 4.467 -0.089 RESID 184 (R): H 7.902 7.902 7.673 0.229 N HA C CA CB H RESID 17 (E): -2.130 -0.164 0.426 1.134 -0.330 0.200 RESID 18 (N): 0.119 -0.200 0.066 0.248 0.318 -0.196 RESID 19 (L): -4.756 -0.319 0.657 1.258 1.190 -0.599 RESID 20 (Y): -3.437 -0.108 0.238 1.834 0.842 0.144 RESID 21 (F): -2.119 0.072 0.151 1.036 0.312 -0.005 RESID 22 (Q): -1.888 -0.241 0.228 0.614 -0.629 -0.307 RESID 23 (G): -5.722 ----- 0.655 0.785 ----- -1.123 RESID 26 (L): ----- -0.054 0.525 1.721 2.296 ----- RESID 27 (R): 2.189 -0.039 -0.322 1.103 1.069 0.091 RESID 28 (V): -0.044 0.145 1.957 0.609 -1.052 0.326 RESID 29 (R): -2.522 0.068 0.224 0.733 1.171 -0.286 RESID 30 (A): -1.626 0.190 -0.107 0.227 1.037 -0.418 RESID 31 (S): -0.127 -0.055 -0.020 0.085 0.545 0.091 RESID 32 (I): 1.212 0.511 0.757 -0.198 -0.359 -0.322 RESID 33 (T): 1.869 -0.431 -0.275 0.178 0.108 0.586 RESID 34 (I): 0.247 -0.144 1.383 1.635 0.370 -0.473 RESID 35 (S): 0.054 0.155 0.498 0.057 1.509 0.465 RESID 36 (P): ----- ----- -1.411 0.381 0.062 ----- RESID 37 (D): -3.828 0.132 -2.295 -1.564 0.238 -0.486 RESID 38 (D): 0.028 -0.292 -1.695 0.188 -3.337 0.395 RESID 39 (L): -3.947 -0.288 3.468 -0.645 -0.463 -0.235 RESID 40 (V): -3.059 0.074 0.187 1.963 -0.341 0.781 RESID 41 (S): 2.500 0.216 -1.136 -0.341 0.818 -0.217 RESID 42 (G): 1.375 ----- 0.043 1.699 ----- -0.403 RESID 43 (E): -0.142 0.110 0.349 -0.455 0.877 -0.246 RESID 44 (I): -0.816 0.193 -0.234 -0.339 2.830 0.122 RESID 45 (I): -1.999 -0.319 0.246 1.334 1.795 -0.244 RESID 46 (A): -2.245 0.165 -1.780 0.798 0.416 -0.509 RESID 47 (A): -1.662 0.489 -1.332 0.685 2.759 0.037 RESID 48 (A): -6.697 0.448 -2.047 1.337 1.751 0.425 RESID 53 (S): ----- ----- 0.021 0.616 0.106 ----- RESID 54 (K): 1.618 0.016 0.103 -0.464 0.180 0.180 RESID 55 (D): 0.646 -0.102 0.452 -0.119 0.761 -0.356 RESID 56 (T): -4.399 -0.123 2.354 1.258 -0.158 0.056 RESID 57 (G): -0.772 ----- -0.090 0.615 ----- 0.347 RESID 58 (P): ----- -0.375 -0.818 1.212 -0.148 ----- RESID 59 (A): 2.157 -0.059 1.031 0.159 0.850 0.506 RESID 60 (L): 0.304 0.356 -1.171 -1.277 0.019 0.039 RESID 61 (D): -7.594 -0.241 1.715 -0.118 0.621 -0.874 RESID 62 (G): 0.795 ----- 1.305 -0.403 ----- 1.125 RESID 63 (D): 0.241 -0.210 1.181 1.135 -1.418 -0.243 RESID 64 (V): -5.052 -0.172 0.869 -0.368 0.223 -0.479 RESID 65 (P): ----- 0.145 ----- ----- ----- ----- RESID 66 (F): -1.194 0.314 ----- ----- ----- -1.437 RESID 67 (S): -1.866 -0.092 -1.120 1.392 ----- -0.516 RESID 68 (Q): 2.645 0.153 0.576 0.137 -0.509 0.566 RESID 69 (K): 1.530 0.032 0.297 1.814 -0.352 0.300 RESID 70 (V): -2.655 0.289 -0.368 0.528 0.885 -0.108 RESID 71 (A): -3.877 0.153 1.040 0.648 1.152 -0.256 RESID 72 (V): 2.037 0.066 -0.186 0.492 0.924 0.466 RESID 73 (S): -0.377 0.126 1.055 0.332 1.420 0.361 RESID 74 (N): -0.828 0.183 -0.265 1.131 0.235 0.212 RESID 75 (Y): -2.324 -0.110 0.128 0.188 0.578 -0.644 RESID 76 (D): -0.579 -0.204 0.350 -0.099 -0.747 -0.222 RESID 77 (S): -4.384 -0.258 1.094 0.908 0.704 -0.913 RESID 78 (D): -2.807 -0.044 -1.577 1.202 -0.586 0.207 RESID 79 (G): 2.923 ----- 0.395 0.557 ----- 0.683 RESID 80 (Y): -1.806 -0.548 0.311 0.043 0.171 0.304 RESID 81 (V): -1.391 -0.170 0.549 0.024 1.309 0.012 RESID 82 (G): -2.920 ----- 1.705 1.195 ----- -0.907 RESID 83 (S): 6.934 -0.009 -2.903 1.244 0.659 0.722 RESID 84 (Q): 1.821 0.009 -0.882 -0.288 0.115 -0.075 RESID 85 (A): -1.732 0.507 0.795 -0.441 2.104 0.259 RESID 86 (V): -6.202 0.177 0.693 -0.784 1.726 -0.356 RESID 87 (F): -3.669 0.265 0.694 -0.512 -0.422 -0.632 RESID 88 (S): -0.429 0.242 -1.390 0.069 -0.166 -0.764 RESID 89 (D): 1.082 -0.292 0.225 0.485 -1.637 -0.183 RESID 90 (L): 3.898 -0.420 0.717 1.955 -1.843 1.371 RESID 91 (T): -4.444 -0.342 0.598 -0.214 0.071 0.059 RESID 92 (F): -5.915 0.268 2.520 -3.832 -3.270 0.244 RESID 93 (A): -1.061 0.218 1.224 -0.313 0.861 -0.801 RESID 94 (E): 0.557 -0.091 -0.686 0.584 1.057 -0.205 RESID 95 (L): -4.331 -0.207 1.608 0.400 ----- -0.198 RESID 96 (P): ----- ----- 0.569 0.462 0.270 ----- RESID 97 (Q): -3.251 0.118 -0.860 -1.150 0.415 0.026 RESID 98 (L): 4.666 -0.581 0.423 0.534 1.340 -0.293 RESID 99 (A): -3.102 -0.285 -1.942 0.068 0.218 -0.399 RESID 100 (N): -5.107 0.006 -0.819 -1.967 0.692 0.029 RESID 101 (M): -4.456 -0.281 -2.173 0.173 2.641 0.052 RESID 102 (N): -2.475 0.437 -2.987 -2.317 4.487 -0.626 RESID 103 (S): ----- ----- -0.484 0.056 0.291 ----- RESID 104 (D): 0.102 0.285 -0.863 0.152 0.349 0.920 RESID 105 (A): 1.820 -0.089 -1.403 -0.839 -0.982 0.166 RESID 106 (A): -0.496 -0.491 0.353 2.433 -1.342 -0.269 RESID 107 (G): -0.806 ----- 1.223 0.584 ----- 0.110 RESID 108 (V): 6.684 -0.502 0.713 3.405 -1.320 0.582 RESID 109 (N): 3.823 -0.056 -0.201 0.329 0.843 -0.401 RESID 110 (L): -2.129 -0.136 -2.374 0.379 0.296 -0.705 RESID 111 (S): -2.534 -0.079 -0.102 0.038 0.975 -0.388 RESID 112 (L): -1.211 -0.058 -0.574 -0.764 0.871 -0.074 RESID 113 (R): -5.517 -0.083 -1.104 0.200 -0.718 -0.629 RESID 114 (R): 0.185 0.341 0.527 -0.618 1.890 0.181 RESID 115 (N): 0.466 0.036 0.245 0.138 -0.043 0.393 RESID 116 (G): 0.951 ----- ----- ----- ----- 0.514 RESID 117 (N): 3.501 -0.364 -2.530 0.561 -1.488 0.412 RESID 118 (I): 2.924 0.259 1.007 0.055 0.078 -0.175 RESID 119 (V): 4.106 -0.136 -0.708 1.875 -0.160 0.127 RESID 120 (I): 3.701 -0.303 1.254 1.835 1.298 -0.302 RESID 121 (L): 3.767 -0.091 1.036 0.672 -0.111 0.267 RESID 122 (E): 2.802 -0.169 0.215 1.276 1.022 -0.422 RESID 123 (G): -0.276 ----- 0.080 1.212 ----- -0.218 RESID 124 (R): 1.745 -0.476 -0.381 1.008 -1.611 -0.172 RESID 125 (A): 0.530 -0.196 -0.624 0.496 -0.003 -0.237 RESID 126 (D): -2.639 -0.242 -0.047 0.486 -0.794 0.140 RESID 127 (L): 0.982 -0.034 1.126 0.805 -1.488 -0.180 RESID 128 (T): -0.159 -0.694 -0.500 0.272 0.645 1.038 RESID 129 (S): -1.755 0.076 -0.434 0.431 0.813 0.304 RESID 130 (V): 1.160 0.184 -1.109 -0.104 1.580 -0.351 RESID 133 (P): ----- ----- 0.650 0.051 -0.044 ----- RESID 134 (D): -1.273 0.077 0.588 0.720 0.219 -0.354 RESID 135 (A): 0.851 -0.085 0.352 1.956 0.178 0.201 RESID 136 (D): 0.391 -0.576 -1.381 -0.289 -1.357 0.095 RESID 137 (V): -1.194 0.148 -0.132 0.020 -0.543 0.114 RESID 138 (E): -0.627 0.374 -1.030 0.306 3.940 -0.761 RESID 139 (L): -1.748 0.260 -0.323 0.061 1.745 -0.366 RESID 140 (T): -0.391 0.274 0.295 0.616 -0.148 -0.523 RESID 141 (V): -0.669 -0.511 -1.340 0.747 0.196 0.395 RESID 142 (A): -0.339 0.465 0.572 0.667 -0.226 -0.362 RESID 143 (F): 2.688 -0.826 1.081 2.367 -0.074 0.728 RESID 144 (P): ----- 0.190 -1.283 -0.010 1.071 ----- RESID 145 (A): -3.670 -0.147 -1.556 -1.242 3.070 -1.170 RESID 146 (A): -3.946 -1.186 2.366 0.720 -2.177 -0.031 RESID 147 (V): -2.176 -0.144 2.510 0.172 -0.552 -0.819 RESID 148 (T): -1.228 -0.233 0.836 -0.230 -1.020 0.318 RESID 149 (S): -1.175 -0.208 0.685 -0.680 -0.912 -0.678 RESID 150 (T): 1.231 0.481 -2.008 -0.047 -2.133 0.130 RESID 151 (N): 0.331 0.124 2.696 -0.380 -1.084 -0.797 RESID 152 (G): 1.818 ----- -0.976 -2.837 ----- 0.834 RESID 153 (D): -5.330 -0.219 0.526 0.340 0.076 0.142 RESID 154 (R): 1.760 0.447 0.688 -0.416 -0.477 -0.048 RESID 155 (I): 0.296 0.064 -0.076 -0.027 -0.766 -0.305 RESID 156 (E): 1.945 0.005 -0.010 1.411 0.894 0.478 RESID 157 (P): ----- -0.137 1.392 1.827 -0.607 ----- RESID 158 (E): -1.478 -0.075 0.428 1.488 0.711 -0.331 RESID 159 (V): -1.516 0.814 0.557 0.783 0.599 0.084 RESID 160 (V): -2.655 0.438 -0.272 -1.374 -0.736 0.246 RESID 161 (Q): 2.971 0.445 0.611 0.035 3.191 0.158 RESID 162 (W): 2.269 -0.170 -0.410 3.192 -0.381 0.279 RESID 163 (K): 1.201 -0.054 0.624 -0.009 -1.542 -0.141 RESID 164 (L): -0.858 -0.037 0.103 1.111 -0.197 -0.797 RESID 165 (K): -0.560 -0.419 0.741 1.004 -1.170 -0.113 RESID 166 (P): ----- -0.076 -0.823 0.563 0.903 ----- RESID 167 (G): -1.197 ----- -0.534 0.354 ----- -1.210 RESID 168 (V): -5.304 0.354 1.345 -0.903 2.518 -0.185 RESID 169 (V): 1.354 0.406 1.184 1.346 0.012 0.487 RESID 170 (S): -1.088 0.403 -1.213 0.717 2.221 0.475 RESID 171 (T): -2.255 -0.038 0.360 0.614 0.789 0.038 RESID 172 (M): -3.994 0.646 -0.033 1.313 2.010 -0.775 RESID 173 (S): -3.514 -0.116 1.762 -0.010 -0.361 0.016 RESID 174 (A): 0.949 0.386 -0.622 0.830 0.527 -0.142 RESID 175 (Q): -4.783 0.177 -0.620 0.095 0.252 -0.630 RESID 176 (A): -2.879 -0.145 -0.436 0.661 1.535 -0.195 RESID 177 (R): 0.067 1.135 1.309 -0.816 1.323 -0.234 RESID 178 (Y): -1.943 -0.073 -1.504 3.525 -3.385 -0.277 RESID 179 (T): -1.271 -0.529 -1.115 0.983 2.094 -0.506 RESID 180 (D): -1.080 -0.127 -1.066 -1.501 -0.552 -0.704 RESID 181 (P): ----- 0.024 0.528 -0.141 0.041 ----- RESID 182 (N): 0.689 0.004 0.801 1.218 0.137 0.074 RESID 183 (T): 3.979 0.435 1.135 0.052 2.671 -1.047 RESID 184 (R): 1.474 -0.089 ----- ----- ----- 0.229 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 149 Average Difference: 0.742 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 167 Average Difference: 0.009 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 157 Average Difference: -0.058 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 157 Average Difference: -0.401 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 145 Average Difference: -0.313 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 149 Average Difference: 0.090 +/- 0.486 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 117.327 3.123 RESID 16 (R): HA 4.257 4.257 4.113 0.144 RESID 16 (R): C 176.490 176.490 175.542 0.948 RESID 16 (R): CA 56.460 56.460 56.816 -0.356 RESID 16 (R): CB 30.980 30.980 29.271 1.709 RESID 16 (R): H 8.246 8.246 8.428 -0.182 RESID 17 (E): N 121.190 121.190 119.075 2.115 RESID 17 (E): HA 4.178 4.178 4.347 -0.169 RESID 17 (E): C 176.230 176.230 175.515 0.715 RESID 17 (E): CA 57.270 57.270 56.083 1.187 RESID 17 (E): CB 30.180 30.180 28.502 1.678 RESID 17 (E): H 8.598 8.598 8.277 0.321 RESID 18 (N): N 119.050 119.050 123.662 -4.612 RESID 18 (N): HA 4.613 4.613 4.825 -0.212 RESID 18 (N): C 174.970 174.970 173.866 1.104 RESID 18 (N): CA 53.410 53.410 53.191 0.219 RESID 18 (N): CB 39.000 39.000 39.075 -0.075 RESID 18 (N): H 8.347 8.347 8.266 0.081 RESID 19 (L): N 122.080 122.080 120.961 1.119 RESID 19 (L): HA 4.180 4.180 4.554 -0.374 RESID 19 (L): C 176.930 176.930 174.931 1.999 RESID 19 (L): CA 55.570 55.570 54.323 1.247 RESID 19 (L): CB 42.620 42.620 43.442 -0.822 RESID 19 (L): H 8.022 8.022 7.756 0.266 RESID 20 (Y): N 119.750 119.750 120.427 -0.677 RESID 20 (Y): HA 4.490 4.490 4.613 -0.123 RESID 20 (Y): C 175.560 175.560 174.740 0.820 RESID 20 (Y): CA 57.950 57.950 57.766 0.184 RESID 20 (Y): CB 38.850 38.850 41.020 -2.170 RESID 20 (Y): H 8.005 8.005 7.892 0.113 RESID 21 (F): N 121.300 121.300 123.063 -1.763 RESID 21 (F): HA 4.537 4.537 4.826 -0.289 RESID 21 (F): C 175.350 175.350 174.912 0.438 RESID 21 (F): CA 58.210 58.210 57.528 0.682 RESID 21 (F): CB 39.940 39.940 40.037 -0.097 RESID 21 (F): H 8.118 8.118 8.592 -0.474 RESID 22 (Q): N 122.100 122.100 123.962 -1.862 RESID 22 (Q): HA 4.257 4.257 4.659 -0.402 RESID 22 (Q): C 175.760 175.760 175.014 0.746 RESID 22 (Q): CA 56.020 56.020 55.716 0.304 RESID 22 (Q): CB 29.750 29.750 29.616 0.133 RESID 22 (Q): H 8.202 8.202 8.771 -0.569 RESID 23 (G): N 108.260 108.260 112.007 -3.747 RESID 23 (G): C 173.340 173.340 173.469 -0.129 RESID 23 (G): CA 45.340 45.340 45.681 -0.341 RESID 23 (G): H 7.529 7.529 8.504 -0.975 RESID 26 (L): HA 4.882 4.882 5.028 -0.146 RESID 26 (L): C 175.590 175.590 174.393 1.197 RESID 26 (L): CA 55.430 55.430 53.940 1.490 RESID 26 (L): CB 46.040 46.040 44.843 1.198 RESID 27 (R): N 127.470 127.470 127.352 0.118 RESID 27 (R): HA 5.102 5.102 5.178 -0.076 RESID 27 (R): C 173.540 173.540 174.305 -0.765 RESID 27 (R): CA 55.200 55.200 54.295 0.905 RESID 27 (R): CB 34.210 34.210 32.957 1.253 RESID 27 (R): H 9.050 9.050 9.318 -0.268 RESID 28 (V): N 126.200 126.200 127.010 -0.810 RESID 28 (V): HA 5.181 5.181 4.611 0.570 RESID 28 (V): C 175.070 175.070 174.053 1.017 RESID 28 (V): CA 60.420 60.420 61.181 -0.761 RESID 28 (V): CB 34.950 34.950 32.430 2.520 RESID 28 (V): H 9.256 9.256 9.101 0.155 RESID 29 (R): N 125.660 125.660 129.264 -3.604 RESID 29 (R): HA 5.261 5.261 5.092 0.169 RESID 29 (R): C 174.450 174.450 173.926 0.524 RESID 29 (R): CA 54.090 54.090 54.027 0.063 RESID 29 (R): CB 34.140 34.140 32.614 1.526 RESID 29 (R): H 8.896 8.896 9.355 -0.459 RESID 30 (A): N 126.340 126.340 131.382 -5.042 RESID 30 (A): HA 5.469 5.469 5.348 0.121 RESID 30 (A): C 175.320 175.320 175.477 -0.157 RESID 30 (A): CA 50.510 50.510 50.349 0.161 RESID 30 (A): CB 22.710 22.710 21.503 1.207 RESID 30 (A): H 8.904 8.904 9.416 -0.512 RESID 31 (S): N 119.770 119.770 121.934 -2.164 RESID 31 (S): HA 5.623 5.623 5.803 -0.180 RESID 31 (S): C 173.740 173.740 173.653 0.087 RESID 31 (S): CA 56.240 56.240 57.066 -0.826 RESID 31 (S): CB 64.840 64.840 64.487 0.353 RESID 31 (S): H 8.985 8.985 9.046 -0.061 RESID 32 (I): N 121.310 121.310 121.541 -0.231 RESID 32 (I): HA 5.247 5.247 4.758 0.489 RESID 32 (I): C 174.970 174.970 173.846 1.124 RESID 32 (I): CA 59.510 59.510 59.230 0.280 RESID 32 (I): CB 41.850 41.850 42.144 -0.294 RESID 32 (I): H 8.936 8.936 9.326 -0.390 RESID 33 (T): N 122.930 122.930 120.804 2.126 RESID 33 (T): HA 4.881 4.881 5.377 -0.496 RESID 33 (T): C 172.590 172.590 173.152 -0.562 RESID 33 (T): CA 61.930 61.930 61.690 0.240 RESID 33 (T): CB 71.130 71.130 70.561 0.569 RESID 33 (T): H 9.679 9.679 9.097 0.582 RESID 34 (I): N 128.720 128.720 128.979 -0.259 RESID 34 (I): HA 4.615 4.615 4.920 -0.305 RESID 34 (I): C 175.170 175.170 174.332 0.838 RESID 34 (I): CA 60.680 60.680 59.084 1.596 RESID 34 (I): CB 40.430 40.430 40.444 -0.014 RESID 34 (I): H 8.644 8.644 9.086 -0.442 RESID 35 (S): N 125.340 125.340 126.094 -0.754 RESID 35 (S): HA 4.897 4.897 5.097 -0.200 RESID 35 (S): C 173.700 173.700 173.593 0.107 RESID 35 (S): CA 56.370 56.370 55.861 0.509 RESID 35 (S): CB 64.510 64.510 63.070 1.440 RESID 35 (S): H 9.413 9.413 9.306 0.107 RESID 36 (P): C 175.420 175.420 176.794 -1.374 RESID 36 (P): CA 64.680 64.680 64.648 0.032 RESID 36 (P): CB 31.770 31.770 31.644 0.126 RESID 37 (D): N 114.040 114.040 117.869 -3.829 RESID 37 (D): HA 4.642 4.642 4.493 0.149 RESID 37 (D): C 173.770 173.770 176.519 -2.749 RESID 37 (D): CA 53.490 53.490 54.195 -0.705 RESID 37 (D): CB 40.490 40.490 40.819 -0.329 RESID 37 (D): H 7.679 7.679 8.338 -0.659 RESID 38 (D): N 116.030 116.030 116.700 -0.670 RESID 38 (D): HA 3.969 3.969 4.347 -0.378 RESID 38 (D): C 172.640 172.640 174.077 -1.437 RESID 38 (D): CA 55.550 55.550 55.204 0.346 RESID 38 (D): CB 36.360 36.360 39.806 -3.446 RESID 38 (D): H 8.368 8.368 8.120 0.248 RESID 39 (L): N 113.820 113.820 118.667 -4.847 RESID 39 (L): HA 5.232 5.232 5.546 -0.314 RESID 39 (L): C 177.910 177.910 174.718 3.192 RESID 39 (L): CA 52.750 52.750 53.505 -0.755 RESID 39 (L): CB 45.250 45.250 44.905 0.345 RESID 39 (L): H 7.086 7.086 7.343 -0.257 RESID 40 (V): N 122.460 122.460 126.806 -4.346 RESID 40 (V): HA 5.035 5.035 4.854 0.181 RESID 40 (V): C 175.160 175.160 174.916 0.244 RESID 40 (V): CA 62.090 62.090 61.109 0.981 RESID 40 (V): CB 34.410 34.410 34.356 0.054 RESID 40 (V): H 10.020 10.020 9.178 0.842 RESID 41 (S): N 121.400 121.400 117.869 3.531 RESID 41 (S): HA 5.077 5.077 4.797 0.280 RESID 41 (S): C 171.710 171.710 172.779 -1.069 RESID 41 (S): CA 56.500 56.500 56.620 -0.120 RESID 41 (S): CB 66.850 66.850 66.296 0.554 RESID 41 (S): H 8.858 8.858 8.959 -0.101 RESID 42 (G): N 108.790 108.790 106.243 2.547 RESID 42 (G): C 170.990 170.990 170.839 0.151 RESID 42 (G): CA 47.100 47.100 45.460 1.640 RESID 42 (G): H 7.738 7.738 8.119 -0.381 RESID 43 (E): N 117.740 117.740 118.518 -0.778 RESID 43 (E): HA 5.418 5.418 5.188 0.230 RESID 43 (E): C 175.080 175.080 174.927 0.153 RESID 43 (E): CA 54.470 54.470 54.437 0.033 RESID 43 (E): CB 34.550 34.550 33.528 1.022 RESID 43 (E): H 8.506 8.506 8.761 -0.255 RESID 44 (I): N 122.500 122.500 123.775 -1.275 RESID 44 (I): HA 5.020 5.020 4.708 0.312 RESID 44 (I): C 174.100 174.100 174.346 -0.246 RESID 44 (I): CA 59.930 59.930 60.551 -0.621 RESID 44 (I): CB 43.270 43.270 40.236 3.034 RESID 44 (I): H 9.355 9.355 9.275 0.080 RESID 45 (I): N 126.970 126.970 128.071 -1.101 RESID 45 (I): HA 4.211 4.211 4.669 -0.458 RESID 45 (I): C 173.920 173.920 173.651 0.269 RESID 45 (I): CA 60.690 60.690 59.908 0.782 RESID 45 (I): CB 41.580 41.580 40.700 0.880 RESID 45 (I): H 9.053 9.053 9.303 -0.250 RESID 46 (A): N 128.540 128.540 130.429 -1.889 RESID 46 (A): HA 4.950 4.950 5.091 -0.141 RESID 46 (A): C 173.270 173.270 175.064 -1.794 RESID 46 (A): CA 50.840 50.840 49.834 1.006 RESID 46 (A): CB 21.020 21.020 20.959 0.061 RESID 46 (A): H 8.611 8.611 9.242 -0.631 RESID 47 (A): N 124.920 124.920 126.283 -1.363 RESID 47 (A): HA 5.210 5.210 4.741 0.469 RESID 47 (A): C 173.720 173.720 175.027 -1.307 RESID 47 (A): CA 51.160 51.160 50.461 0.699 RESID 47 (A): CB 24.340 24.340 21.683 2.657 RESID 47 (A): H 9.068 9.068 9.060 0.008 RESID 48 (A): N 120.770 120.770 127.094 -6.324 RESID 48 (A): HA 5.609 5.609 5.767 -0.158 RESID 48 (A): C 173.850 173.850 176.251 -2.401 RESID 48 (A): CA 51.160 51.160 49.532 1.628 RESID 48 (A): CB 23.920 23.920 22.623 1.297 RESID 48 (A): H 9.460 9.460 9.118 0.342 RESID 53 (S): C 174.960 174.960 174.558 0.402 RESID 53 (S): CA 61.450 61.450 60.755 0.695 RESID 53 (S): CB 63.490 63.490 63.335 0.155 RESID 54 (K): N 120.010 120.010 117.189 2.821 RESID 54 (K): HA 4.434 4.434 4.448 -0.014 RESID 54 (K): C 176.020 176.020 175.631 0.389 RESID 54 (K): CA 55.670 55.670 55.610 0.060 RESID 54 (K): CB 32.790 32.790 32.233 0.557 RESID 54 (K): H 8.065 8.065 7.866 0.199 RESID 55 (D): N 121.500 121.500 121.601 -0.101 RESID 55 (D): HA 4.570 4.570 4.611 -0.041 RESID 55 (D): C 176.210 176.210 176.004 0.206 RESID 55 (D): CA 54.590 54.590 54.505 0.085 RESID 55 (D): CB 42.120 42.120 40.295 1.825 RESID 55 (D): H 7.342 7.342 7.595 -0.253 RESID 56 (T): N 115.620 115.620 116.329 -0.709 RESID 56 (T): HA 4.351 4.351 4.517 -0.166 RESID 56 (T): C 175.850 175.850 173.635 2.215 RESID 56 (T): CA 61.770 61.770 61.286 0.484 RESID 56 (T): CB 69.370 69.370 70.201 -0.831 RESID 56 (T): H 8.279 8.279 7.736 0.543 RESID 57 (G): N 109.740 109.740 110.543 -0.803 RESID 57 (G): C 171.580 171.580 172.102 -0.522 RESID 57 (G): CA 45.570 45.570 44.919 0.652 RESID 57 (G): H 8.392 8.392 7.810 0.582 RESID 58 (P): HA 4.242 4.242 4.367 -0.125 RESID 58 (P): C 175.250 175.250 175.423 -0.173 RESID 58 (P): CA 63.580 63.580 63.512 0.068 RESID 58 (P): CB 32.650 32.650 32.803 -0.153 RESID 59 (A): N 125.720 125.720 122.351 3.369 RESID 59 (A): HA 4.551 4.551 4.597 -0.046 RESID 59 (A): C 177.290 177.290 176.655 0.635 RESID 59 (A): CA 50.910 50.910 51.028 -0.118 RESID 59 (A): CB 21.770 21.770 20.973 0.797 RESID 59 (A): H 8.519 8.519 8.197 0.322 RESID 60 (L): N 121.740 121.740 121.121 0.619 RESID 60 (L): HA 4.784 4.784 4.537 0.247 RESID 60 (L): C 175.420 175.420 176.252 -0.832 RESID 60 (L): CA 53.280 53.280 54.093 -0.813 RESID 60 (L): CB 42.590 42.590 43.478 -0.888 RESID 60 (L): H 8.363 8.363 8.372 -0.009 RESID 61 (D): N 117.480 117.480 123.716 -6.236 RESID 61 (D): HA 4.559 4.559 4.764 -0.205 RESID 61 (D): C 177.190 177.190 175.701 1.489 RESID 61 (D): CA 53.890 53.890 53.931 -0.041 RESID 61 (D): CB 41.170 41.170 41.473 -0.303 RESID 61 (D): H 7.758 7.758 8.609 -0.851 RESID 62 (G): N 109.820 109.820 110.110 -0.290 RESID 62 (G): C 173.360 173.360 173.294 0.066 RESID 62 (G): CA 45.130 45.130 44.521 0.609 RESID 62 (G): H 8.656 8.656 8.370 0.286 RESID 63 (D): N 121.160 121.160 124.648 -3.488 RESID 63 (D): HA 4.502 4.502 4.590 -0.088 RESID 63 (D): C 176.020 176.020 175.635 0.385 RESID 63 (D): CA 55.100 55.100 53.859 1.241 RESID 63 (D): CB 41.720 41.720 40.389 1.331 RESID 63 (D): H 8.099 8.099 8.368 -0.269 RESID 64 (V): N 114.530 114.530 120.134 -5.604 RESID 64 (V): HA 4.441 4.441 4.501 -0.060 RESID 64 (V): C 175.410 175.410 173.961 1.449 RESID 64 (V): CA 57.510 57.510 57.718 -0.208 RESID 64 (V): CB 33.800 33.800 34.274 -0.474 RESID 64 (V): H 7.721 7.721 7.248 0.473 RESID 65 (P): HA 4.475 4.475 4.303 0.172 RESID 66 (F): N 113.770 113.770 116.242 -2.472 RESID 66 (F): HA 5.285 5.285 4.901 0.384 RESID 66 (F): H 5.717 5.717 7.474 -1.757 RESID 67 (S): N 116.550 116.550 118.473 -1.923 RESID 67 (S): HA 4.037 4.037 4.010 0.027 RESID 67 (S): C 175.300 175.300 176.417 -1.117 RESID 67 (S): CA 63.030 63.030 62.257 0.773 RESID 67 (S): H 7.521 7.521 7.722 -0.201 RESID 68 (Q): N 120.360 120.360 118.714 1.646 RESID 68 (Q): HA 4.421 4.421 4.297 0.124 RESID 68 (Q): C 177.110 177.110 176.586 0.524 RESID 68 (Q): CA 58.130 58.130 57.757 0.373 RESID 68 (Q): CB 27.340 27.340 27.618 -0.278 RESID 68 (Q): H 9.197 9.197 8.570 0.627 RESID 69 (K): N 118.620 118.620 117.786 0.834 RESID 69 (K): HA 4.598 4.598 4.550 0.048 RESID 69 (K): C 175.180 175.180 174.997 0.183 RESID 69 (K): CA 57.480 57.480 55.357 2.123 RESID 69 (K): CB 34.170 34.170 33.678 0.492 RESID 69 (K): H 8.465 8.465 8.199 0.266 RESID 70 (V): N 117.230 117.230 120.559 -3.329 RESID 70 (V): HA 4.979 4.979 4.802 0.177 RESID 70 (V): C 173.500 173.500 174.347 -0.847 RESID 70 (V): CA 60.820 60.820 59.734 1.086 RESID 70 (V): CB 35.320 35.320 33.182 2.138 RESID 70 (V): H 7.585 7.585 7.737 -0.152 RESID 71 (A): N 129.280 129.280 133.752 -4.472 RESID 71 (A): HA 4.936 4.936 4.702 0.234 RESID 71 (A): C 177.020 177.020 176.000 1.020 RESID 71 (A): CA 51.320 51.320 50.720 0.600 RESID 71 (A): CB 21.190 21.190 19.528 1.662 RESID 71 (A): H 9.009 9.009 9.344 -0.335 RESID 72 (V): N 127.330 127.330 125.023 2.307 RESID 72 (V): HA 5.163 5.163 5.069 0.094 RESID 72 (V): C 175.860 175.860 176.077 -0.217 RESID 72 (V): CA 61.880 61.880 61.458 0.422 RESID 72 (V): CB 33.630 33.630 32.915 0.715 RESID 72 (V): H 9.082 9.082 8.466 0.616 RESID 73 (S): N 122.040 122.040 121.380 0.660 RESID 73 (S): HA 4.951 4.951 4.814 0.137 RESID 73 (S): C 173.460 173.460 172.485 0.975 RESID 73 (S): CA 57.220 57.220 56.946 0.274 RESID 73 (S): CB 66.700 66.700 65.184 1.516 RESID 73 (S): H 9.520 9.520 9.372 0.148 RESID 74 (N): N 119.030 119.030 118.902 0.128 RESID 74 (N): HA 5.005 5.005 4.951 0.054 RESID 74 (N): C 174.040 174.040 174.214 -0.174 RESID 74 (N): CA 54.590 54.590 53.265 1.325 RESID 74 (N): CB 39.580 39.580 39.404 0.177 RESID 74 (N): H 8.713 8.713 8.487 0.226 RESID 75 (Y): N 124.580 124.580 122.531 2.049 RESID 75 (Y): HA 4.582 4.582 4.794 -0.212 RESID 75 (Y): C 173.570 173.570 174.088 -0.518 RESID 75 (Y): CA 57.480 57.480 58.189 -0.709 RESID 75 (Y): CB 42.490 42.490 40.423 2.067 RESID 75 (Y): H 8.409 8.409 9.091 -0.682 RESID 76 (D): N 128.860 128.860 130.079 -1.219 RESID 76 (D): HA 5.093 5.093 5.176 -0.083 RESID 76 (D): C 174.750 174.750 174.275 0.475 RESID 76 (D): CA 53.420 53.420 53.251 0.169 RESID 76 (D): CB 41.880 41.880 42.321 -0.440 RESID 76 (D): H 8.057 8.057 8.238 -0.181 RESID 77 (S): N 117.800 117.800 121.620 -3.820 RESID 77 (S): HA 4.373 4.373 4.633 -0.260 RESID 77 (S): C 174.680 174.680 173.360 1.320 RESID 77 (S): CA 58.980 58.980 58.213 0.767 RESID 77 (S): CB 65.220 65.220 64.704 0.516 RESID 77 (S): H 7.594 7.594 8.344 -0.750 RESID 78 (D): N 123.410 123.410 123.650 -0.240 RESID 78 (D): HA 4.347 4.347 4.468 -0.121 RESID 78 (D): C 174.720 174.720 175.968 -1.248 RESID 78 (D): CA 55.970 55.970 54.951 1.019 RESID 78 (D): CB 40.190 40.190 40.814 -0.624 RESID 78 (D): H 9.089 9.089 8.838 0.251 RESID 79 (G): N 105.240 105.240 101.966 3.274 RESID 79 (G): C 173.930 173.930 173.571 0.359 RESID 79 (G): CA 45.420 45.420 45.248 0.172 RESID 79 (G): H 8.631 8.631 8.100 0.531 RESID 80 (Y): N 118.850 118.850 120.600 -1.750 RESID 80 (Y): HA 4.408 4.408 5.088 -0.680 RESID 80 (Y): C 175.200 175.200 174.894 0.306 RESID 80 (Y): CA 58.260 58.260 58.176 0.084 RESID 80 (Y): CB 40.730 40.730 40.979 -0.249 RESID 80 (Y): H 8.228 8.228 7.835 0.393 RESID 81 (V): N 114.830 114.830 115.791 -0.961 RESID 81 (V): HA 5.346 5.346 5.610 -0.264 RESID 81 (V): C 175.580 175.580 175.149 0.431 RESID 81 (V): CA 59.310 59.310 59.221 0.089 RESID 81 (V): CB 35.590 35.590 34.842 0.748 RESID 81 (V): H 9.058 9.058 9.168 -0.110 RESID 82 (G): N 110.680 110.680 113.257 -2.577 RESID 82 (G): C 174.230 174.230 172.364 1.866 RESID 82 (G): CA 46.930 46.930 45.416 1.514 RESID 82 (G): H 8.439 8.439 9.193 -0.754 RESID 83 (S): N 122.560 122.560 115.509 7.051 RESID 83 (S): HA 5.473 5.473 5.337 0.136 RESID 83 (S): C 169.920 169.920 173.028 -3.108 RESID 83 (S): CA 58.130 58.130 56.745 1.385 RESID 83 (S): CB 67.720 67.720 66.366 1.354 RESID 83 (S): H 9.289 9.289 8.830 0.459 RESID 84 (Q): N 121.660 121.660 119.746 1.914 RESID 84 (Q): HA 5.439 5.439 5.561 -0.122 RESID 84 (Q): C 173.290 173.290 173.567 -0.277 RESID 84 (Q): CA 53.350 53.350 53.875 -0.525 RESID 84 (Q): CB 32.750 32.750 33.424 -0.674 RESID 84 (Q): H 9.227 9.227 9.316 -0.089 RESID 85 (A): N 125.650 125.650 125.634 0.016 RESID 85 (A): HA 5.647 5.647 5.186 0.461 RESID 85 (A): C 175.950 175.950 175.010 0.940 RESID 85 (A): CA 50.070 50.070 50.776 -0.706 RESID 85 (A): CB 23.150 23.150 21.865 1.285 RESID 85 (A): H 9.565 9.565 9.353 0.212 RESID 86 (V): N 120.460 120.460 126.632 -6.172 RESID 86 (V): HA 4.892 4.892 4.739 0.153 RESID 86 (V): C 175.330 175.330 174.767 0.563 RESID 86 (V): CA 61.020 61.020 61.890 -0.870 RESID 86 (V): CB 34.580 34.580 32.562 2.018 RESID 86 (V): H 8.831 8.831 9.130 -0.299 RESID 87 (F): N 122.820 122.820 126.173 -3.353 RESID 87 (F): HA 6.118 6.118 6.020 0.098 RESID 87 (F): C 174.680 174.680 174.177 0.503 RESID 87 (F): CA 54.270 54.270 54.624 -0.354 RESID 87 (F): CB 42.700 42.700 42.929 -0.229 RESID 87 (F): H 8.367 8.367 9.061 -0.694 RESID 88 (S): N 114.380 114.380 116.488 -2.108 RESID 88 (S): HA 4.943 4.943 4.740 0.203 RESID 88 (S): C 172.100 172.100 173.225 -1.125 RESID 88 (S): CA 57.410 57.410 57.499 -0.090 RESID 88 (S): CB 66.090 66.090 66.157 -0.067 RESID 88 (S): H 8.317 8.317 8.709 -0.392 RESID 89 (D): N 120.080 120.080 118.021 2.059 RESID 89 (D): HA 4.026 4.026 4.357 -0.331 RESID 89 (D): C 175.650 175.650 175.083 0.567 RESID 89 (D): CA 56.040 56.040 55.924 0.116 RESID 89 (D): CB 38.980 38.980 39.671 -0.691 RESID 89 (D): H 8.373 8.373 8.421 -0.048 RESID 90 (L): N 120.920 120.920 116.744 4.176 RESID 90 (L): HA 4.327 4.327 4.802 -0.475 RESID 90 (L): C 177.990 177.990 177.120 0.870 RESID 90 (L): CA 55.910 55.910 53.691 2.219 RESID 90 (L): CB 42.610 42.610 44.511 -1.901 RESID 90 (L): H 9.440 9.440 8.118 1.322 RESID 91 (T): N 110.970 110.970 114.655 -3.685 RESID 91 (T): HA 4.652 4.652 5.131 -0.479 RESID 91 (T): C 176.640 176.640 176.300 0.340 RESID 91 (T): CA 60.620 60.620 59.477 1.143 RESID 91 (T): CB 70.760 70.760 71.149 -0.389 RESID 91 (T): H 8.745 8.745 8.860 -0.115 RESID 92 (F): N 119.220 119.220 124.915 -5.695 RESID 92 (F): HA 4.320 4.320 4.131 0.189 RESID 92 (F): C 178.830 178.830 176.199 2.631 RESID 92 (F): CA 58.200 58.200 61.421 -3.221 RESID 92 (F): CB 36.020 36.020 39.201 -3.181 RESID 92 (F): H 9.378 9.378 8.540 0.838 RESID 93 (A): N 118.700 118.700 119.733 -1.033 RESID 93 (A): HA 4.234 4.234 3.849 0.385 RESID 93 (A): C 179.900 179.900 178.450 1.450 RESID 93 (A): CA 54.270 54.270 54.258 0.012 RESID 93 (A): CB 19.170 19.170 18.354 0.817 RESID 93 (A): H 8.036 8.036 8.274 -0.238 RESID 94 (E): N 118.280 118.280 117.576 0.704 RESID 94 (E): HA 3.966 3.966 4.152 -0.186 RESID 94 (E): C 177.370 177.370 177.996 -0.626 RESID 94 (E): CA 58.000 58.000 57.337 0.663 RESID 94 (E): CB 30.250 30.250 29.305 0.945 RESID 94 (E): H 7.455 7.455 7.722 -0.267 RESID 95 (L): N 117.740 117.740 121.575 -3.835 RESID 95 (L): HA 3.840 3.840 3.981 -0.141 RESID 95 (L): C 177.290 177.290 175.333 1.957 RESID 95 (L): CA 59.900 59.900 59.720 0.180 RESID 95 (L): H 7.121 7.121 7.078 0.043 RESID 96 (P): C 179.870 179.870 178.992 0.878 RESID 96 (P): CA 65.800 65.800 65.566 0.234 RESID 96 (P): CB 31.600 31.600 31.433 0.167 RESID 97 (Q): N 114.090 114.090 116.803 -2.713 RESID 97 (Q): HA 4.187 4.187 4.017 0.170 RESID 97 (Q): C 177.900 177.900 178.731 -0.831 RESID 97 (Q): CA 57.670 57.670 58.935 -1.266 RESID 97 (Q): CB 29.000 29.000 28.688 0.312 RESID 97 (Q): H 7.787 7.787 7.897 -0.110 RESID 98 (L): N 119.820 119.820 115.452 4.368 RESID 98 (L): HA 3.915 3.915 4.407 -0.492 RESID 98 (L): C 178.030 178.030 177.750 0.280 RESID 98 (L): CA 57.670 57.670 57.317 0.353 RESID 98 (L): CB 42.440 42.440 40.882 1.558 RESID 98 (L): H 8.086 8.086 8.223 -0.137 RESID 99 (A): N 118.210 118.210 122.006 -3.796 RESID 99 (A): HA 3.807 3.807 4.041 -0.234 RESID 99 (A): C 177.090 177.090 179.189 -2.099 RESID 99 (A): CA 54.730 54.730 55.020 -0.290 RESID 99 (A): CB 18.400 18.400 17.986 0.414 RESID 99 (A): H 7.349 7.349 7.854 -0.505 RESID 100 (N): N 112.410 112.410 117.810 -5.400 RESID 100 (N): HA 4.374 4.374 4.378 -0.004 RESID 100 (N): C 176.240 176.240 177.364 -1.124 RESID 100 (N): CA 54.270 54.270 55.875 -1.605 RESID 100 (N): CB 38.620 38.620 37.925 0.695 RESID 100 (N): H 7.443 7.443 7.504 -0.061 RESID 101 (M): N 115.650 115.650 120.357 -4.707 RESID 101 (M): HA 3.738 3.738 4.009 -0.271 RESID 101 (M): C 176.070 176.070 178.569 -2.499 RESID 101 (M): CA 59.510 59.510 59.170 0.340 RESID 101 (M): CB 35.170 35.170 32.694 2.476 RESID 101 (M): H 7.733 7.733 7.435 0.298 RESID 102 (N): N 114.600 114.600 116.920 -2.320 RESID 102 (N): HA 4.832 4.832 4.409 0.423 RESID 102 (N): C 174.870 174.870 177.565 -2.695 RESID 102 (N): CA 53.610 53.610 56.182 -2.572 RESID 102 (N): CB 42.930 42.930 38.525 4.405 RESID 102 (N): H 7.189 7.189 8.322 -1.133 RESID 103 (S): C 175.690 175.690 176.092 -0.402 RESID 103 (S): CA 61.540 61.540 61.997 -0.457 RESID 103 (S): CB 63.350 63.350 62.897 0.453 RESID 104 (D): N 121.490 121.490 121.747 -0.257 RESID 104 (D): HA 4.750 4.750 4.462 0.288 RESID 104 (D): C 176.290 176.290 177.072 -0.782 RESID 104 (D): CA 56.560 56.560 56.477 0.083 RESID 104 (D): CB 41.330 41.330 40.957 0.373 RESID 104 (D): H 8.761 8.761 7.886 0.875 RESID 105 (A): N 121.330 121.330 119.155 2.175 RESID 105 (A): HA 4.352 4.352 4.480 -0.128 RESID 105 (A): C 175.950 175.950 177.203 -1.253 RESID 105 (A): CA 51.970 51.970 52.649 -0.679 RESID 105 (A): CB 18.890 18.890 19.926 -1.036 RESID 105 (A): H 7.847 7.847 7.761 0.086 RESID 106 (A): N 120.580 120.580 121.205 -0.625 RESID 106 (A): HA 4.117 4.117 4.609 -0.492 RESID 106 (A): C 178.440 178.440 178.062 0.378 RESID 106 (A): CA 54.460 54.460 52.104 2.356 RESID 106 (A): CB 19.200 19.200 20.457 -1.257 RESID 106 (A): H 7.183 7.183 7.438 -0.255 RESID 107 (G): N 106.130 106.130 107.107 -0.977 RESID 107 (G): C 174.310 174.310 173.167 1.143 RESID 107 (G): CA 45.750 45.750 45.509 0.241 RESID 107 (G): H 8.554 8.554 8.524 0.030 RESID 108 (V): N 121.330 121.330 114.628 6.702 RESID 108 (V): HA 4.525 4.525 4.342 0.183 RESID 108 (V): C 174.360 174.360 174.536 -0.176 RESID 108 (V): CA 61.740 61.740 59.162 2.578 RESID 108 (V): CB 32.950 32.950 33.510 -0.560 RESID 108 (V): H 7.806 7.806 7.255 0.551 RESID 109 (N): N 124.120 124.120 120.898 3.222 RESID 109 (N): HA 4.991 4.991 4.945 0.046 RESID 109 (N): C 172.880 172.880 173.677 -0.797 RESID 109 (N): CA 52.830 52.830 52.405 0.425 RESID 109 (N): CB 42.690 42.690 41.159 1.531 RESID 109 (N): H 8.617 8.617 8.273 0.344 RESID 110 (L): N 124.250 124.250 125.932 -1.682 RESID 110 (L): HA 4.768 4.768 4.487 0.281 RESID 110 (L): C 173.470 173.470 175.335 -1.865 RESID 110 (L): CA 54.990 54.990 54.142 0.848 RESID 110 (L): CB 45.600 45.600 43.206 2.394 RESID 110 (L): H 7.885 7.885 8.690 -0.805 RESID 111 (S): N 116.380 116.380 120.590 -4.210 RESID 111 (S): HA 4.711 4.711 5.008 -0.297 RESID 111 (S): C 172.350 172.350 172.622 -0.272 RESID 111 (S): CA 56.890 56.890 56.735 0.155 RESID 111 (S): CB 66.410 66.410 64.793 1.617 RESID 111 (S): H 8.681 8.681 8.668 0.013 RESID 112 (L): N 125.080 125.080 119.934 5.146 RESID 112 (L): HA 5.078 5.078 5.360 -0.282 RESID 112 (L): C 174.950 174.950 175.197 -0.247 RESID 112 (L): CA 53.480 53.480 53.950 -0.470 RESID 112 (L): CB 46.060 46.060 46.043 0.017 RESID 112 (L): H 8.482 8.482 8.394 0.088 RESID 113 (R): N 119.310 119.310 119.432 -0.122 RESID 113 (R): HA 4.835 4.835 4.716 0.119 RESID 113 (R): C 173.170 173.170 173.691 -0.521 RESID 113 (R): CA 54.530 54.530 55.097 -0.567 RESID 113 (R): CB 34.090 34.090 35.121 -1.032 RESID 113 (R): H 8.471 8.471 9.194 -0.723 RESID 114 (R): N 122.950 122.950 122.373 0.577 RESID 114 (R): HA 5.274 5.274 4.774 0.500 RESID 114 (R): C 175.810 175.810 174.921 0.889 RESID 114 (R): CA 54.660 54.660 55.668 -1.008 RESID 114 (R): CB 32.870 32.870 31.799 1.071 RESID 114 (R): H 8.976 8.976 8.778 0.198 RESID 115 (N): N 126.960 126.960 125.490 1.470 RESID 115 (N): HA 4.912 4.912 4.913 -0.001 RESID 115 (N): C 175.230 175.230 175.185 0.045 RESID 115 (N): CA 51.910 51.910 51.616 0.294 RESID 115 (N): CB 39.970 39.970 39.451 0.519 RESID 115 (N): H 9.446 9.446 9.037 0.409 RESID 116 (G): N 116.850 116.850 116.334 0.516 RESID 116 (G): H 9.171 9.171 8.607 0.564 RESID 117 (N): N 125.360 125.360 122.929 2.431 RESID 117 (N): HA 4.425 4.425 4.843 -0.418 RESID 117 (N): C 172.050 172.050 174.144 -2.094 RESID 117 (N): CA 53.090 53.090 52.336 0.754 RESID 117 (N): CB 38.690 38.690 40.062 -1.372 RESID 117 (N): H 8.802 8.802 8.321 0.481 RESID 118 (I): N 118.420 118.420 115.648 2.772 RESID 118 (I): HA 4.613 4.613 4.673 -0.060 RESID 118 (I): C 174.560 174.560 173.417 1.143 RESID 118 (I): CA 60.160 60.160 59.817 0.343 RESID 118 (I): CB 40.180 40.180 41.472 -1.292 RESID 118 (I): H 7.661 7.661 7.982 -0.321 RESID 119 (V): N 127.270 127.270 123.139 4.131 RESID 119 (V): HA 4.778 4.778 4.622 0.156 RESID 119 (V): C 174.400 174.400 175.243 -0.843 RESID 119 (V): CA 62.130 62.130 60.971 1.159 RESID 119 (V): CB 34.290 34.290 33.436 0.854 RESID 119 (V): H 8.921 8.921 9.016 -0.095 RESID 120 (I): N 125.190 125.190 121.954 3.236 RESID 120 (I): HA 4.642 4.642 4.989 -0.347 RESID 120 (I): C 174.760 174.760 173.619 1.141 RESID 120 (I): CA 61.080 61.080 59.208 1.872 RESID 120 (I): CB 42.340 42.340 40.618 1.722 RESID 120 (I): H 8.966 8.966 9.230 -0.264 RESID 121 (L): N 130.790 130.790 126.686 4.104 RESID 121 (L): HA 5.255 5.255 5.104 0.151 RESID 121 (L): C 175.620 175.620 174.399 1.221 RESID 121 (L): CA 53.870 53.870 53.652 0.218 RESID 121 (L): CB 45.380 45.380 45.452 -0.072 RESID 121 (L): H 9.469 9.469 9.039 0.430 RESID 122 (E): N 127.240 127.240 127.370 -0.130 RESID 122 (E): HA 5.065 5.065 4.799 0.266 RESID 122 (E): C 175.150 175.150 174.812 0.338 RESID 122 (E): CA 55.380 55.380 54.765 0.615 RESID 122 (E): CB 33.820 33.820 33.742 0.078 RESID 122 (E): H 8.737 8.737 9.280 -0.543 RESID 123 (G): N 110.660 110.660 113.140 -2.480 RESID 123 (G): C 172.210 172.210 172.448 -0.238 RESID 123 (G): CA 45.360 45.360 44.126 1.234 RESID 123 (G): H 8.926 8.926 9.194 -0.268 RESID 124 (R): N 122.760 122.760 122.107 0.653 RESID 124 (R): HA 4.971 4.971 4.646 0.325 RESID 124 (R): C 173.450 173.450 173.936 -0.486 RESID 124 (R): CA 55.640 55.640 55.318 0.322 RESID 124 (R): CB 34.020 34.020 34.755 -0.735 RESID 124 (R): H 8.960 8.960 9.000 -0.040 RESID 125 (A): N 125.310 125.310 125.452 -0.142 RESID 125 (A): HA 4.802 4.802 4.755 0.047 RESID 125 (A): C 174.180 174.180 174.772 -0.592 RESID 125 (A): CA 51.060 51.060 50.910 0.150 RESID 125 (A): CB 22.120 22.120 23.050 -0.930 RESID 125 (A): H 8.798 8.798 8.458 0.340 RESID 126 (D): N 122.090 122.090 123.828 -1.738 RESID 126 (D): HA 4.685 4.685 4.973 -0.288 RESID 126 (D): C 175.550 175.550 176.819 -1.269 RESID 126 (D): CA 53.550 53.550 53.515 0.035 RESID 126 (D): CB 40.850 40.850 40.896 -0.046 RESID 126 (D): H 8.538 8.538 8.505 0.033 RESID 127 (L): N 126.040 126.040 123.838 2.202 RESID 127 (L): HA 4.715 4.715 4.508 0.207 RESID 127 (L): C 179.010 179.010 177.772 1.238 RESID 127 (L): CA 54.920 54.920 55.126 -0.206 RESID 127 (L): CB 40.180 40.180 40.718 -0.538 RESID 127 (L): H 7.633 7.633 8.280 -0.647 RESID 128 (T): N 117.300 117.300 110.015 7.285 RESID 128 (T): HA 3.431 3.431 4.145 -0.714 RESID 128 (T): C 176.060 176.060 176.435 -0.375 RESID 128 (T): CA 66.910 66.910 65.447 1.463 RESID 128 (T): CB 69.320 69.320 68.161 1.159 RESID 128 (T): H 8.946 8.946 8.061 0.885 RESID 129 (S): N 114.130 114.130 116.653 -2.523 RESID 129 (S): HA 4.438 4.438 4.400 0.038 RESID 129 (S): C 173.830 173.830 174.240 -0.410 RESID 129 (S): CA 58.980 58.980 58.832 0.148 RESID 129 (S): CB 63.840 63.840 63.355 0.485 RESID 129 (S): H 8.562 8.562 7.604 0.958 RESID 130 (V): N 122.310 122.310 124.444 -2.134 RESID 130 (V): HA 4.022 4.022 3.972 0.050 RESID 130 (V): C 175.000 175.000 175.404 -0.404 RESID 130 (V): CA 62.590 62.590 63.727 -1.137 RESID 130 (V): CB 31.930 31.930 31.807 0.123 RESID 130 (V): H 7.425 7.425 7.406 0.019 RESID 133 (P): C 177.250 177.250 176.755 0.495 RESID 133 (P): CA 64.420 64.420 64.207 0.213 RESID 133 (P): CB 32.260 32.260 32.057 0.203 RESID 134 (D): N 117.360 117.360 117.145 0.215 RESID 134 (D): HA 4.846 4.846 4.820 0.026 RESID 134 (D): C 175.760 175.760 174.876 0.884 RESID 134 (D): CA 53.940 53.940 53.761 0.179 RESID 134 (D): CB 41.870 41.870 41.586 0.284 RESID 134 (D): H 8.348 8.348 7.888 0.460 RESID 135 (A): N 123.540 123.540 122.734 0.806 RESID 135 (A): HA 4.283 4.283 4.705 -0.422 RESID 135 (A): C 176.200 176.200 175.918 0.282 RESID 135 (A): CA 54.270 54.270 51.209 3.061 RESID 135 (A): CB 19.890 19.890 20.964 -1.074 RESID 135 (A): H 7.338 7.338 7.348 -0.010 RESID 136 (D): N 124.730 124.730 122.133 2.597 RESID 136 (D): HA 4.669 4.669 5.115 -0.446 RESID 136 (D): C 173.480 173.480 174.808 -1.328 RESID 136 (D): CA 53.220 53.220 53.681 -0.460 RESID 136 (D): CB 42.540 42.540 45.643 -3.103 RESID 136 (D): H 8.066 8.066 8.034 0.032 RESID 137 (V): N 125.150 125.150 122.793 2.357 RESID 137 (V): HA 5.207 5.207 4.580 0.627 RESID 137 (V): C 174.550 174.550 174.350 0.200 RESID 137 (V): CA 61.020 61.020 61.225 -0.205 RESID 137 (V): CB 33.350 33.350 33.084 0.266 RESID 137 (V): H 8.764 8.764 9.073 -0.309 RESID 138 (E): N 126.880 126.880 128.268 -1.388 RESID 138 (E): HA 5.424 5.424 5.215 0.209 RESID 138 (E): C 173.470 173.470 174.612 -1.142 RESID 138 (E): CA 55.250 55.250 54.768 0.482 RESID 138 (E): CB 36.250 36.250 32.280 3.970 RESID 138 (E): H 8.521 8.521 9.387 -0.866 RESID 139 (L): N 126.920 126.920 129.105 -2.185 RESID 139 (L): HA 5.597 5.597 5.463 0.134 RESID 139 (L): C 174.620 174.620 175.029 -0.409 RESID 139 (L): CA 53.480 53.480 53.510 -0.030 RESID 139 (L): CB 46.330 46.330 45.312 1.018 RESID 139 (L): H 8.917 8.917 9.359 -0.442 RESID 140 (T): N 124.170 124.170 125.697 -1.527 RESID 140 (T): HA 5.452 5.452 4.965 0.487 RESID 140 (T): C 173.350 173.350 172.886 0.464 RESID 140 (T): CA 62.520 62.520 61.693 0.827 RESID 140 (T): CB 71.080 71.080 69.957 1.123 RESID 140 (T): H 9.026 9.026 9.425 -0.399 RESID 141 (V): N 126.100 126.100 128.033 -1.933 RESID 141 (V): HA 4.803 4.803 5.139 -0.336 RESID 141 (V): C 172.450 172.450 173.876 -1.426 RESID 141 (V): CA 61.150 61.150 60.210 0.940 RESID 141 (V): CB 35.100 35.100 33.143 1.957 RESID 141 (V): H 9.670 9.670 9.133 0.537 RESID 142 (A): N 129.650 129.650 130.674 -1.024 RESID 142 (A): HA 5.301 5.301 4.677 0.624 RESID 142 (A): C 175.870 175.870 175.330 0.540 RESID 142 (A): CA 50.470 50.470 49.848 0.622 RESID 142 (A): CB 21.710 21.710 21.365 0.345 RESID 142 (A): H 8.770 8.770 9.141 -0.371 RESID 143 (F): N 120.760 120.760 118.574 2.186 RESID 143 (F): HA 4.665 4.665 5.728 -1.063 RESID 143 (F): C 174.760 174.760 173.774 0.986 RESID 143 (F): CA 56.490 56.490 53.400 3.090 RESID 143 (F): CB 41.260 41.260 40.824 0.436 RESID 143 (F): H 9.313 9.313 8.791 0.522 RESID 144 (P): HA 4.607 4.607 4.737 -0.130 RESID 144 (P): C 174.230 174.230 175.796 -1.566 RESID 144 (P): CA 63.440 63.440 63.192 0.248 RESID 144 (P): CB 30.500 30.500 29.477 1.023 RESID 145 (A): N 119.630 119.630 122.544 -2.914 RESID 145 (A): HA 4.407 4.407 4.287 0.120 RESID 145 (A): C 174.040 174.040 175.688 -1.648 RESID 145 (A): CA 50.400 50.400 51.736 -1.336 RESID 145 (A): CB 23.810 23.810 20.246 3.564 RESID 145 (A): H 7.234 7.234 8.406 -1.172 RESID 146 (A): N 117.290 117.290 120.830 -3.540 RESID 146 (A): HA 3.677 3.677 4.513 -0.836 RESID 146 (A): C 177.360 177.360 175.058 2.302 RESID 146 (A): CA 53.220 53.220 52.287 0.933 RESID 146 (A): CB 18.670 18.670 20.077 -1.407 RESID 146 (A): H 8.190 8.190 7.506 0.684 RESID 147 (V): N 120.660 120.660 123.843 -3.183 RESID 147 (V): HA 3.971 3.971 4.034 -0.063 RESID 147 (V): C 177.840 177.840 175.421 2.419 RESID 147 (V): CA 62.520 62.520 62.713 -0.193 RESID 147 (V): CB 32.600 32.600 32.870 -0.270 RESID 147 (V): H 8.153 8.153 8.857 -0.704 RESID 148 (T): N 121.820 121.820 122.935 -1.115 RESID 148 (T): HA 4.250 4.250 4.591 -0.341 RESID 148 (T): C 175.570 175.570 174.528 1.042 RESID 148 (T): CA 63.110 63.110 62.504 0.606 RESID 148 (T): CB 68.780 68.780 69.985 -1.205 RESID 148 (T): H 9.060 9.060 9.032 0.028 RESID 149 (S): N 114.900 114.900 116.410 -1.510 RESID 149 (S): HA 4.604 4.604 4.807 -0.203 RESID 149 (S): C 172.740 172.740 172.059 0.681 RESID 149 (S): CA 57.670 57.670 58.444 -0.774 RESID 149 (S): CB 65.060 65.060 65.979 -0.919 RESID 149 (S): H 7.277 7.277 7.858 -0.581 RESID 150 (T): N 117.480 117.480 116.598 0.882 RESID 150 (T): HA 5.180 5.180 4.789 0.391 RESID 150 (T): C 171.280 171.280 173.461 -2.181 RESID 150 (T): CA 60.880 60.880 60.944 -0.064 RESID 150 (T): CB 68.780 68.780 71.086 -2.306 RESID 150 (T): H 8.391 8.391 8.290 0.101 RESID 151 (N): N 122.630 122.630 122.845 -0.215 RESID 151 (N): HA 5.208 5.208 5.089 0.119 RESID 151 (N): C 176.840 176.840 174.179 2.661 RESID 151 (N): CA 52.370 52.370 52.582 -0.212 RESID 151 (N): CB 38.760 38.760 39.804 -1.044 RESID 151 (N): H 8.258 8.258 9.102 -0.844 RESID 152 (G): N 112.460 112.460 111.058 1.402 RESID 152 (G): C 171.530 171.530 172.168 -0.638 RESID 152 (G): CA 42.610 42.610 45.546 -2.936 RESID 152 (G): H 8.936 8.936 8.087 0.849 RESID 153 (D): N 118.450 118.450 122.689 -4.239 RESID 153 (D): HA 4.641 4.641 4.857 -0.216 RESID 153 (D): C 175.820 175.820 175.315 0.505 RESID 153 (D): CA 53.480 53.480 51.544 1.936 RESID 153 (D): CB 41.800 41.800 42.081 -0.281 RESID 153 (D): H 8.152 8.152 7.876 0.276 RESID 154 (R): N 125.660 125.660 124.488 1.172 RESID 154 (R): HA 4.671 4.671 4.111 0.560 RESID 154 (R): C 176.270 176.270 175.327 0.943 RESID 154 (R): CA 55.970 55.970 56.282 -0.312 RESID 154 (R): CB 29.290 29.290 30.274 -0.984 RESID 154 (R): H 8.461 8.461 8.413 0.048 RESID 155 (I): N 126.290 126.290 122.846 3.444 RESID 155 (I): HA 4.029 4.029 4.178 -0.149 RESID 155 (I): C 176.730 176.730 176.527 0.203 RESID 155 (I): CA 63.310 63.310 61.248 2.062 RESID 155 (I): CB 37.940 37.940 38.312 -0.372 RESID 155 (I): H 8.199 8.199 8.917 -0.718 RESID 156 (E): N 119.650 119.650 117.982 1.668 RESID 156 (E): HA 4.663 4.663 4.757 -0.094 RESID 156 (E): C 174.910 174.910 175.044 -0.134 RESID 156 (E): CA 54.460 54.460 53.236 1.224 RESID 156 (E): CB 31.790 31.790 30.393 1.397 RESID 156 (E): H 8.380 8.380 8.131 0.249 RESID 157 (P): HA 4.120 4.120 4.428 -0.308 RESID 157 (P): C 177.710 177.710 176.163 1.547 RESID 157 (P): CA 66.910 66.910 64.790 2.120 RESID 157 (P): CB 31.380 31.380 31.933 -0.553 RESID 158 (E): N 112.170 112.170 113.919 -1.749 RESID 158 (E): HA 4.541 4.541 4.902 -0.361 RESID 158 (E): C 174.890 174.890 174.757 0.133 RESID 158 (E): CA 57.080 57.080 55.604 1.476 RESID 158 (E): CB 30.370 30.370 30.770 -0.400 RESID 158 (E): H 8.514 8.514 8.653 -0.139 RESID 159 (V): N 118.090 118.090 120.139 -2.049 RESID 159 (V): HA 5.244 5.244 4.418 0.826 RESID 159 (V): C 174.260 174.260 173.782 0.478 RESID 159 (V): CA 61.870 61.870 61.942 -0.072 RESID 159 (V): CB 35.240 35.240 35.293 -0.053 RESID 159 (V): H 7.489 7.489 7.633 -0.144 RESID 160 (V): N 124.000 124.000 126.965 -2.965 RESID 160 (V): HA 4.897 4.897 4.299 0.598 RESID 160 (V): C 172.900 172.900 173.215 -0.315 RESID 160 (V): CA 59.050 59.050 60.508 -1.458 RESID 160 (V): CB 35.040 35.040 35.851 -0.811 RESID 160 (V): H 9.061 9.061 8.693 0.368 RESID 161 (Q): N 124.850 124.850 121.782 3.068 RESID 161 (Q): HA 5.669 5.669 5.362 0.307 RESID 161 (Q): C 174.090 174.090 173.690 0.400 RESID 161 (Q): CA 53.870 53.870 53.705 0.166 RESID 161 (Q): CB 36.590 36.590 33.339 3.251 RESID 161 (Q): H 8.729 8.729 8.495 0.234 RESID 162 (W): N 125.290 125.290 125.828 -0.538 RESID 162 (W): HA 4.932 4.932 5.019 -0.087 RESID 162 (W): C 174.970 174.970 175.101 -0.131 RESID 162 (W): CA 58.980 58.980 55.633 3.347 RESID 162 (W): CB 33.210 33.210 32.221 0.989 RESID 162 (W): H 9.737 9.737 9.501 0.236 RESID 163 (K): N 124.450 124.450 125.896 -1.446 RESID 163 (K): HA 4.949 4.949 5.318 -0.369 RESID 163 (K): C 176.600 176.600 175.335 1.265 RESID 163 (K): CA 55.380 55.380 54.516 0.865 RESID 163 (K): CB 32.200 32.200 32.317 -0.117 RESID 163 (K): H 8.607 8.607 8.631 -0.024 RESID 164 (L): N 126.720 126.720 125.641 1.079 RESID 164 (L): HA 4.412 4.412 4.658 -0.246 RESID 164 (L): C 176.240 176.240 176.182 0.058 RESID 164 (L): CA 55.710 55.710 53.212 2.498 RESID 164 (L): CB 42.070 42.070 42.838 -0.768 RESID 164 (L): H 8.421 8.421 9.080 -0.659 RESID 165 (K): N 124.100 124.100 122.177 1.923 RESID 165 (K): HA 4.567 4.567 4.912 -0.345 RESID 165 (K): C 174.700 174.700 174.403 0.297 RESID 165 (K): CA 54.140 54.140 53.374 0.766 RESID 165 (K): CB 33.070 33.070 34.297 -1.227 RESID 165 (K): H 8.478 8.478 8.745 -0.267 RESID 166 (P): HA 4.308 4.308 4.469 -0.161 RESID 166 (P): C 176.680 176.680 178.129 -1.449 RESID 166 (P): CA 63.570 63.570 62.869 0.701 RESID 166 (P): CB 32.940 32.940 32.115 0.825 RESID 167 (G): N 108.330 108.330 110.408 -2.078 RESID 167 (G): C 173.420 173.420 174.083 -0.663 RESID 167 (G): CA 46.210 46.210 45.736 0.474 RESID 167 (G): H 7.569 7.569 8.603 -1.034 RESID 168 (V): N 109.980 109.980 117.294 -7.314 RESID 168 (V): HA 4.788 4.788 4.634 0.154 RESID 168 (V): C 176.480 176.480 174.679 1.801 RESID 168 (V): CA 59.050 59.050 60.111 -1.061 RESID 168 (V): CB 37.200 37.200 35.036 2.164 RESID 168 (V): H 6.866 6.866 7.282 -0.416 RESID 169 (V): N 125.260 125.260 120.221 5.039 RESID 169 (V): HA 4.753 4.753 4.293 0.460 RESID 169 (V): C 176.760 176.760 174.967 1.793 RESID 169 (V): CA 62.650 62.650 60.216 2.434 RESID 169 (V): CB 32.150 32.150 34.095 -1.945 RESID 169 (V): H 8.860 8.860 8.269 0.591 RESID 170 (S): N 124.570 124.570 122.381 2.189 RESID 170 (S): HA 4.986 4.986 4.909 0.077 RESID 170 (S): C 172.580 172.580 172.437 0.143 RESID 170 (S): CA 59.120 59.120 57.481 1.639 RESID 170 (S): CB 66.220 66.220 66.373 -0.153 RESID 170 (S): H 8.861 8.861 8.450 0.411 RESID 171 (T): N 114.410 114.410 115.425 -1.015 RESID 171 (T): HA 4.854 4.854 4.679 0.175 RESID 171 (T): C 174.240 174.240 173.864 0.376 RESID 171 (T): CA 60.820 60.820 60.977 -0.158 RESID 171 (T): CB 71.260 71.260 70.327 0.933 RESID 171 (T): H 8.426 8.426 8.320 0.106 RESID 172 (M): N 123.120 123.120 125.032 -1.912 RESID 172 (M): HA 4.641 4.641 4.663 -0.022 RESID 172 (M): C 174.230 174.230 174.164 0.066 RESID 172 (M): CA 55.380 55.380 53.130 2.250 RESID 172 (M): CB 35.690 35.690 32.327 3.363 RESID 172 (M): H 8.340 8.340 8.397 -0.057 RESID 173 (S): N 116.190 116.190 120.709 -4.519 RESID 173 (S): HA 5.369 5.369 5.322 0.047 RESID 173 (S): C 174.750 174.750 172.755 1.995 RESID 173 (S): CA 56.890 56.890 57.476 -0.586 RESID 173 (S): CB 65.960 65.960 67.052 -1.091 RESID 173 (S): H 8.587 8.587 8.583 0.004 RESID 174 (A): N 127.330 127.330 126.755 0.575 RESID 174 (A): HA 5.387 5.387 5.171 0.216 RESID 174 (A): C 174.260 174.260 175.060 -0.800 RESID 174 (A): CA 52.700 52.700 51.580 1.120 RESID 174 (A): CB 23.370 23.370 22.688 0.682 RESID 174 (A): H 9.026 9.026 9.157 -0.131 RESID 175 (Q): N 117.210 117.210 122.759 -5.549 RESID 175 (Q): HA 5.610 5.610 5.527 0.083 RESID 175 (Q): C 173.590 173.590 174.756 -1.166 RESID 175 (Q): CA 54.400 54.400 54.097 0.303 RESID 175 (Q): CB 33.200 33.200 31.604 1.596 RESID 175 (Q): H 8.379 8.379 9.213 -0.834 RESID 176 (A): N 122.060 122.060 125.929 -3.869 RESID 176 (A): HA 4.656 4.656 5.153 -0.497 RESID 176 (A): C 174.200 174.200 175.150 -0.950 RESID 176 (A): CA 51.710 51.710 50.569 1.141 RESID 176 (A): CB 24.360 24.360 23.051 1.309 RESID 176 (A): H 8.749 8.749 9.269 -0.520 RESID 177 (R): N 119.960 119.960 120.863 -0.903 RESID 177 (R): HA 5.534 5.534 4.480 1.054 RESID 177 (R): C 176.370 176.370 175.208 1.162 RESID 177 (R): CA 54.660 54.660 55.656 -0.996 RESID 177 (R): CB 32.610 32.610 31.213 1.397 RESID 177 (R): H 7.795 7.795 8.336 -0.541 RESID 178 (Y): N 121.900 121.900 125.550 -3.650 RESID 178 (Y): HA 4.692 4.692 4.583 0.109 RESID 178 (Y): C 173.740 173.740 175.098 -1.358 RESID 178 (Y): CA 58.260 58.260 56.791 1.468 RESID 178 (Y): CB 37.850 37.850 41.764 -3.914 RESID 178 (Y): H 8.574 8.574 8.772 -0.198 RESID 179 (T): N 116.560 116.560 117.036 -0.476 RESID 179 (T): HA 3.723 3.723 4.197 -0.474 RESID 179 (T): C 173.170 173.170 174.538 -1.368 RESID 179 (T): CA 63.770 63.770 62.192 1.578 RESID 179 (T): CB 70.610 70.610 68.065 2.545 RESID 179 (T): H 8.254 8.254 8.374 -0.120 RESID 180 (D): N 125.790 125.790 128.095 -2.305 RESID 180 (D): HA 4.296 4.296 4.552 -0.256 RESID 180 (D): C 175.690 175.690 176.770 -1.080 RESID 180 (D): CA 51.910 51.910 53.324 -1.413 RESID 180 (D): CB 41.980 41.980 42.400 -0.420 RESID 180 (D): H 8.175 8.175 8.414 -0.239 RESID 181 (P): HA 4.337 4.337 4.292 0.045 RESID 181 (P): C 177.880 177.880 177.270 0.610 RESID 181 (P): CA 64.490 64.490 64.849 -0.359 RESID 181 (P): CB 32.220 32.220 32.161 0.059 RESID 182 (N): N 117.380 117.380 114.025 3.355 RESID 182 (N): HA 4.651 4.651 4.628 0.023 RESID 182 (N): C 175.950 175.950 175.073 0.877 RESID 182 (N): CA 54.590 54.590 53.243 1.347 RESID 182 (N): CB 39.030 39.030 38.893 0.137 RESID 182 (N): H 8.539 8.539 8.044 0.495 RESID 183 (T): N 112.320 112.320 109.366 2.954 RESID 183 (T): HA 4.313 4.313 3.928 0.385 RESID 183 (T): C 174.800 174.800 173.850 0.950 RESID 183 (T): CA 62.520 62.520 62.709 -0.189 RESID 183 (T): CB 70.020 70.020 67.145 2.875 RESID 183 (T): H 7.733 7.733 8.276 -0.543 RESID 184 (R): N 123.680 123.680 120.643 3.037 RESID 184 (R): HA 4.378 4.378 4.387 -0.009 RESID 184 (R): H 7.902 7.902 8.388 -0.486 N HA C CA CB H RESID 17 (E): 2.115 -0.169 0.715 1.187 1.678 0.321 RESID 18 (N): -4.612 -0.212 1.104 0.219 -0.075 0.081 RESID 19 (L): 1.119 -0.374 1.999 1.247 -0.822 0.266 RESID 20 (Y): -0.677 -0.123 0.820 0.184 -2.170 0.113 RESID 21 (F): -1.763 -0.289 0.438 0.682 -0.097 -0.474 RESID 22 (Q): -1.862 -0.402 0.746 0.304 0.133 -0.569 RESID 23 (G): -3.747 ----- -0.129 -0.341 ----- -0.975 RESID 26 (L): ----- -0.146 1.197 1.490 1.198 ----- RESID 27 (R): 0.118 -0.076 -0.765 0.905 1.253 -0.268 RESID 28 (V): -0.810 0.570 1.017 -0.761 2.520 0.155 RESID 29 (R): -3.604 0.169 0.524 0.063 1.526 -0.459 RESID 30 (A): -5.042 0.121 -0.157 0.161 1.207 -0.512 RESID 31 (S): -2.164 -0.180 0.087 -0.826 0.353 -0.061 RESID 32 (I): -0.231 0.489 1.124 0.280 -0.294 -0.390 RESID 33 (T): 2.126 -0.496 -0.562 0.240 0.569 0.582 RESID 34 (I): -0.259 -0.305 0.838 1.596 -0.014 -0.442 RESID 35 (S): -0.754 -0.200 0.107 0.509 1.440 0.107 RESID 36 (P): ----- ----- -1.374 0.032 0.126 ----- RESID 37 (D): -3.829 0.149 -2.749 -0.705 -0.329 -0.659 RESID 38 (D): -0.670 -0.378 -1.437 0.346 -3.446 0.248 RESID 39 (L): -4.847 -0.314 3.192 -0.755 0.345 -0.257 RESID 40 (V): -4.346 0.181 0.244 0.981 0.054 0.842 RESID 41 (S): 3.531 0.280 -1.069 -0.120 0.554 -0.101 RESID 42 (G): 2.547 ----- 0.151 1.640 ----- -0.381 RESID 43 (E): -0.778 0.230 0.153 0.033 1.022 -0.255 RESID 44 (I): -1.275 0.312 -0.246 -0.621 3.034 0.080 RESID 45 (I): -1.101 -0.458 0.269 0.782 0.880 -0.250 RESID 46 (A): -1.889 -0.141 -1.794 1.006 0.061 -0.631 RESID 47 (A): -1.363 0.469 -1.307 0.699 2.657 0.008 RESID 48 (A): -6.324 -0.158 -2.401 1.628 1.297 0.342 RESID 53 (S): ----- ----- 0.402 0.695 0.155 ----- RESID 54 (K): 2.821 -0.014 0.389 0.060 0.557 0.199 RESID 55 (D): -0.101 -0.041 0.206 0.085 1.825 -0.253 RESID 56 (T): -0.709 -0.166 2.215 0.484 -0.831 0.543 RESID 57 (G): -0.803 ----- -0.522 0.652 ----- 0.582 RESID 58 (P): ----- -0.125 -0.173 0.068 -0.153 ----- RESID 59 (A): 3.369 -0.046 0.635 -0.118 0.797 0.322 RESID 60 (L): 0.619 0.247 -0.832 -0.813 -0.888 -0.009 RESID 61 (D): -6.236 -0.205 1.489 -0.041 -0.303 -0.851 RESID 62 (G): -0.290 ----- 0.066 0.609 ----- 0.286 RESID 63 (D): -3.488 -0.088 0.385 1.241 1.331 -0.269 RESID 64 (V): -5.604 -0.060 1.449 -0.208 -0.474 0.473 RESID 65 (P): ----- 0.172 ----- ----- ----- ----- RESID 66 (F): -2.472 0.384 ----- ----- ----- -1.757 RESID 67 (S): -1.923 0.027 -1.117 0.773 ----- -0.201 RESID 68 (Q): 1.646 0.124 0.524 0.373 -0.278 0.627 RESID 69 (K): 0.834 0.048 0.183 2.123 0.492 0.266 RESID 70 (V): -3.329 0.177 -0.847 1.086 2.138 -0.152 RESID 71 (A): -4.472 0.234 1.020 0.600 1.662 -0.335 RESID 72 (V): 2.307 0.094 -0.217 0.422 0.715 0.616 RESID 73 (S): 0.660 0.137 0.975 0.274 1.516 0.148 RESID 74 (N): 0.128 0.054 -0.174 1.325 0.177 0.226 RESID 75 (Y): 2.049 -0.212 -0.518 -0.709 2.067 -0.682 RESID 76 (D): -1.219 -0.083 0.475 0.169 -0.440 -0.181 RESID 77 (S): -3.820 -0.260 1.320 0.767 0.516 -0.750 RESID 78 (D): -0.240 -0.121 -1.248 1.019 -0.624 0.251 RESID 79 (G): 3.274 ----- 0.359 0.172 ----- 0.531 RESID 80 (Y): -1.750 -0.680 0.306 0.084 -0.249 0.393 RESID 81 (V): -0.961 -0.264 0.431 0.089 0.748 -0.110 RESID 82 (G): -2.577 ----- 1.866 1.514 ----- -0.754 RESID 83 (S): 7.051 0.136 -3.108 1.385 1.354 0.459 RESID 84 (Q): 1.914 -0.122 -0.277 -0.525 -0.674 -0.089 RESID 85 (A): 0.016 0.461 0.940 -0.706 1.285 0.212 RESID 86 (V): -6.172 0.153 0.563 -0.870 2.018 -0.299 RESID 87 (F): -3.353 0.098 0.503 -0.354 -0.229 -0.694 RESID 88 (S): -2.108 0.203 -1.125 -0.090 -0.067 -0.392 RESID 89 (D): 2.059 -0.331 0.567 0.116 -0.691 -0.048 RESID 90 (L): 4.176 -0.475 0.870 2.219 -1.901 1.322 RESID 91 (T): -3.685 -0.479 0.340 1.143 -0.389 -0.115 RESID 92 (F): -5.695 0.189 2.631 -3.221 -3.181 0.838 RESID 93 (A): -1.033 0.385 1.450 0.012 0.817 -0.238 RESID 94 (E): 0.704 -0.186 -0.626 0.663 0.945 -0.267 RESID 95 (L): -3.835 -0.141 1.957 0.180 ----- 0.043 RESID 96 (P): ----- ----- 0.878 0.234 0.167 ----- RESID 97 (Q): -2.713 0.170 -0.831 -1.266 0.312 -0.110 RESID 98 (L): 4.368 -0.492 0.280 0.353 1.558 -0.137 RESID 99 (A): -3.796 -0.234 -2.099 -0.290 0.414 -0.505 RESID 100 (N): -5.400 -0.004 -1.124 -1.605 0.695 -0.061 RESID 101 (M): -4.707 -0.271 -2.499 0.340 2.476 0.298 RESID 102 (N): -2.320 0.423 -2.695 -2.572 4.405 -1.133 RESID 103 (S): ----- ----- -0.402 -0.457 0.453 ----- RESID 104 (D): -0.257 0.288 -0.782 0.083 0.373 0.875 RESID 105 (A): 2.175 -0.128 -1.253 -0.679 -1.036 0.086 RESID 106 (A): -0.625 -0.492 0.378 2.356 -1.257 -0.255 RESID 107 (G): -0.977 ----- 1.143 0.241 ----- 0.030 RESID 108 (V): 6.702 0.183 -0.176 2.578 -0.560 0.551 RESID 109 (N): 3.222 0.046 -0.797 0.425 1.531 0.344 RESID 110 (L): -1.682 0.281 -1.865 0.848 2.394 -0.805 RESID 111 (S): -4.210 -0.297 -0.272 0.155 1.617 0.013 RESID 112 (L): 5.146 -0.282 -0.247 -0.470 0.017 0.088 RESID 113 (R): -0.122 0.119 -0.521 -0.567 -1.032 -0.723 RESID 114 (R): 0.577 0.500 0.889 -1.008 1.071 0.198 RESID 115 (N): 1.470 -0.001 0.045 0.294 0.519 0.409 RESID 116 (G): 0.516 ----- ----- ----- ----- 0.564 RESID 117 (N): 2.431 -0.418 -2.094 0.754 -1.372 0.481 RESID 118 (I): 2.772 -0.060 1.143 0.343 -1.292 -0.321 RESID 119 (V): 4.131 0.156 -0.843 1.159 0.854 -0.095 RESID 120 (I): 3.236 -0.347 1.141 1.872 1.722 -0.264 RESID 121 (L): 4.104 0.151 1.221 0.218 -0.072 0.430 RESID 122 (E): -0.130 0.266 0.338 0.615 0.078 -0.543 RESID 123 (G): -2.480 ----- -0.238 1.234 ----- -0.268 RESID 124 (R): 0.653 0.325 -0.486 0.322 -0.735 -0.040 RESID 125 (A): -0.142 0.047 -0.592 0.150 -0.930 0.340 RESID 126 (D): -1.738 -0.288 -1.269 0.035 -0.046 0.033 RESID 127 (L): 2.202 0.207 1.238 -0.206 -0.538 -0.647 RESID 128 (T): 7.285 -0.714 -0.375 1.463 1.159 0.885 RESID 129 (S): -2.523 0.038 -0.410 0.148 0.485 0.958 RESID 130 (V): -2.134 0.050 -0.404 -1.137 0.123 0.019 RESID 133 (P): ----- ----- 0.495 0.213 0.203 ----- RESID 134 (D): 0.215 0.026 0.884 0.179 0.284 0.460 RESID 135 (A): 0.806 -0.422 0.282 3.061 -1.074 -0.010 RESID 136 (D): 2.597 -0.446 -1.328 -0.460 -3.103 0.032 RESID 137 (V): 2.357 0.627 0.200 -0.205 0.266 -0.309 RESID 138 (E): -1.388 0.209 -1.142 0.482 3.970 -0.866 RESID 139 (L): -2.185 0.134 -0.409 -0.030 1.018 -0.442 RESID 140 (T): -1.527 0.487 0.464 0.827 1.123 -0.399 RESID 141 (V): -1.933 -0.336 -1.426 0.940 1.957 0.537 RESID 142 (A): -1.024 0.624 0.540 0.622 0.345 -0.371 RESID 143 (F): 2.186 -1.063 0.986 3.090 0.436 0.522 RESID 144 (P): ----- -0.130 -1.566 0.248 1.023 ----- RESID 145 (A): -2.914 0.120 -1.648 -1.336 3.564 -1.172 RESID 146 (A): -3.540 -0.836 2.302 0.933 -1.407 0.684 RESID 147 (V): -3.183 -0.063 2.419 -0.193 -0.270 -0.704 RESID 148 (T): -1.115 -0.341 1.042 0.606 -1.205 0.028 RESID 149 (S): -1.510 -0.203 0.681 -0.774 -0.919 -0.581 RESID 150 (T): 0.882 0.391 -2.181 -0.064 -2.306 0.101 RESID 151 (N): -0.215 0.119 2.661 -0.212 -1.044 -0.844 RESID 152 (G): 1.402 ----- -0.638 -2.936 ----- 0.849 RESID 153 (D): -4.239 -0.216 0.505 1.936 -0.281 0.276 RESID 154 (R): 1.172 0.560 0.943 -0.312 -0.984 0.048 RESID 155 (I): 3.444 -0.149 0.203 2.062 -0.372 -0.718 RESID 156 (E): 1.668 -0.094 -0.134 1.224 1.397 0.249 RESID 157 (P): ----- -0.308 1.547 2.120 -0.553 ----- RESID 158 (E): -1.749 -0.361 0.133 1.476 -0.400 -0.139 RESID 159 (V): -2.049 0.826 0.478 -0.072 -0.053 -0.144 RESID 160 (V): -2.965 0.598 -0.315 -1.458 -0.811 0.368 RESID 161 (Q): 3.068 0.307 0.400 0.166 3.251 0.234 RESID 162 (W): -0.538 -0.087 -0.131 3.347 0.989 0.236 RESID 163 (K): -1.446 -0.369 1.265 0.865 -0.117 -0.024 RESID 164 (L): 1.079 -0.246 0.058 2.498 -0.768 -0.659 RESID 165 (K): 1.923 -0.345 0.297 0.766 -1.227 -0.267 RESID 166 (P): ----- -0.161 -1.449 0.701 0.825 ----- RESID 167 (G): -2.078 ----- -0.663 0.474 ----- -1.034 RESID 168 (V): -7.314 0.154 1.801 -1.061 2.164 -0.416 RESID 169 (V): 5.039 0.460 1.793 2.434 -1.945 0.591 RESID 170 (S): 2.189 0.077 0.143 1.639 -0.153 0.411 RESID 171 (T): -1.015 0.175 0.376 -0.158 0.933 0.106 RESID 172 (M): -1.912 -0.022 0.066 2.250 3.363 -0.057 RESID 173 (S): -4.519 0.047 1.995 -0.586 -1.091 0.004 RESID 174 (A): 0.575 0.216 -0.800 1.120 0.682 -0.131 RESID 175 (Q): -5.549 0.083 -1.166 0.303 1.596 -0.834 RESID 176 (A): -3.869 -0.497 -0.950 1.141 1.309 -0.520 RESID 177 (R): -0.903 1.054 1.162 -0.996 1.397 -0.541 RESID 178 (Y): -3.650 0.109 -1.358 1.468 -3.914 -0.198 RESID 179 (T): -0.476 -0.474 -1.368 1.578 2.545 -0.120 RESID 180 (D): -2.305 -0.256 -1.080 -1.413 -0.420 -0.239 RESID 181 (P): ----- 0.045 0.610 -0.359 0.059 ----- RESID 182 (N): 3.355 0.023 0.877 1.347 0.137 0.495 RESID 183 (T): 2.954 0.385 0.950 -0.189 2.875 -0.543 RESID 184 (R): 3.037 -0.009 ----- ----- ----- -0.486 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 149 Average Difference: 0.548 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 167 Average Difference: 0.017 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 157 Average Difference: -0.068 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 157 Average Difference: -0.381 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 145 Average Difference: -0.365 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 149 Average Difference: 0.065 +/- 0.491 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 121.742 -1.292 RESID 16 (R): HA 4.257 4.257 4.596 -0.339 RESID 16 (R): C 176.490 176.490 176.403 0.087 RESID 16 (R): CA 56.460 56.460 55.396 1.064 RESID 16 (R): CB 30.980 30.980 29.791 1.189 RESID 16 (R): H 8.246 8.246 8.521 -0.275 RESID 17 (E): N 121.190 121.190 123.550 -2.360 RESID 17 (E): HA 4.178 4.178 4.187 -0.009 RESID 17 (E): C 176.230 176.230 175.822 0.408 RESID 17 (E): CA 57.270 57.270 56.619 0.651 RESID 17 (E): CB 30.180 30.180 29.943 0.237 RESID 17 (E): H 8.598 8.598 8.527 0.071 RESID 18 (N): N 119.050 119.050 117.365 1.685 RESID 18 (N): HA 4.613 4.613 4.171 0.442 RESID 18 (N): C 174.970 174.970 173.630 1.340 RESID 18 (N): CA 53.410 53.410 53.039 0.370 RESID 18 (N): CB 39.000 39.000 37.723 1.277 RESID 18 (N): H 8.347 8.347 8.363 -0.016 RESID 19 (L): N 122.080 122.080 121.249 0.831 RESID 19 (L): HA 4.180 4.180 4.022 0.158 RESID 19 (L): C 176.930 176.930 175.632 1.298 RESID 19 (L): CA 55.570 55.570 54.666 0.904 RESID 19 (L): CB 42.620 42.620 41.366 1.254 RESID 19 (L): H 8.022 8.022 7.639 0.383 RESID 20 (Y): N 119.750 119.750 126.288 -6.538 RESID 20 (Y): HA 4.490 4.490 4.541 -0.051 RESID 20 (Y): C 175.560 175.560 175.988 -0.428 RESID 20 (Y): CA 57.950 57.950 57.671 0.279 RESID 20 (Y): CB 38.850 38.850 39.226 -0.376 RESID 20 (Y): H 8.005 8.005 7.854 0.151 RESID 21 (F): N 121.300 121.300 120.980 0.320 RESID 21 (F): HA 4.537 4.537 4.852 -0.315 RESID 21 (F): C 175.350 175.350 174.554 0.796 RESID 21 (F): CA 58.210 58.210 57.111 1.099 RESID 21 (F): CB 39.940 39.940 40.621 -0.681 RESID 21 (F): H 8.118 8.118 8.543 -0.425 RESID 22 (Q): N 122.100 122.100 123.644 -1.544 RESID 22 (Q): HA 4.257 4.257 4.629 -0.372 RESID 22 (Q): C 175.760 175.760 174.106 1.654 RESID 22 (Q): CA 56.020 56.020 55.048 0.972 RESID 22 (Q): CB 29.750 29.750 31.671 -1.921 RESID 22 (Q): H 8.202 8.202 8.581 -0.379 RESID 23 (G): N 108.260 108.260 108.233 0.027 RESID 23 (G): C 173.340 173.340 173.246 0.094 RESID 23 (G): CA 45.340 45.340 45.145 0.195 RESID 23 (G): H 7.529 7.529 8.290 -0.761 RESID 26 (L): HA 4.882 4.882 5.409 -0.527 RESID 26 (L): C 175.590 175.590 175.194 0.396 RESID 26 (L): CA 55.430 55.430 53.965 1.465 RESID 26 (L): CB 46.040 46.040 45.307 0.733 RESID 27 (R): N 127.470 127.470 120.295 7.175 RESID 27 (R): HA 5.102 5.102 5.212 -0.110 RESID 27 (R): C 173.540 173.540 174.395 -0.855 RESID 27 (R): CA 55.200 55.200 54.933 0.267 RESID 27 (R): CB 34.210 34.210 34.738 -0.528 RESID 27 (R): H 9.050 9.050 9.374 -0.324 RESID 28 (V): N 126.200 126.200 118.959 7.241 RESID 28 (V): HA 5.181 5.181 5.145 0.036 RESID 28 (V): C 175.070 175.070 173.799 1.271 RESID 28 (V): CA 60.420 60.420 60.022 0.398 RESID 28 (V): CB 34.950 34.950 33.705 1.245 RESID 28 (V): H 9.256 9.256 9.017 0.239 RESID 29 (R): N 125.660 125.660 128.575 -2.915 RESID 29 (R): HA 5.261 5.261 5.427 -0.166 RESID 29 (R): C 174.450 174.450 174.171 0.279 RESID 29 (R): CA 54.090 54.090 54.145 -0.055 RESID 29 (R): CB 34.140 34.140 33.865 0.275 RESID 29 (R): H 8.896 8.896 9.283 -0.387 RESID 30 (A): N 126.340 126.340 131.341 -5.001 RESID 30 (A): HA 5.469 5.469 5.175 0.294 RESID 30 (A): C 175.320 175.320 175.475 -0.155 RESID 30 (A): CA 50.510 50.510 49.968 0.542 RESID 30 (A): CB 22.710 22.710 21.006 1.704 RESID 30 (A): H 8.904 8.904 9.314 -0.410 RESID 31 (S): N 119.770 119.770 120.024 -0.254 RESID 31 (S): HA 5.623 5.623 5.746 -0.123 RESID 31 (S): C 173.740 173.740 173.726 0.014 RESID 31 (S): CA 56.240 56.240 55.926 0.314 RESID 31 (S): CB 64.840 64.840 64.269 0.571 RESID 31 (S): H 8.985 8.985 9.017 -0.032 RESID 32 (I): N 121.310 121.310 120.579 0.731 RESID 32 (I): HA 5.247 5.247 4.763 0.484 RESID 32 (I): C 174.970 174.970 174.247 0.723 RESID 32 (I): CA 59.510 59.510 59.863 -0.353 RESID 32 (I): CB 41.850 41.850 42.061 -0.211 RESID 32 (I): H 8.936 8.936 9.260 -0.324 RESID 33 (T): N 122.930 122.930 121.098 1.832 RESID 33 (T): HA 4.881 4.881 5.183 -0.302 RESID 33 (T): C 172.590 172.590 172.777 -0.187 RESID 33 (T): CA 61.930 61.930 61.547 0.383 RESID 33 (T): CB 71.130 71.130 70.985 0.145 RESID 33 (T): H 9.679 9.679 9.049 0.630 RESID 34 (I): N 128.720 128.720 127.989 0.731 RESID 34 (I): HA 4.615 4.615 5.003 -0.388 RESID 34 (I): C 175.170 175.170 173.720 1.450 RESID 34 (I): CA 60.680 60.680 58.888 1.792 RESID 34 (I): CB 40.430 40.430 40.514 -0.084 RESID 34 (I): H 8.644 8.644 9.102 -0.458 RESID 35 (S): N 125.340 125.340 125.292 0.048 RESID 35 (S): HA 4.897 4.897 4.841 0.056 RESID 35 (S): C 173.700 173.700 172.999 0.701 RESID 35 (S): CA 56.370 56.370 56.405 -0.035 RESID 35 (S): CB 64.510 64.510 63.034 1.476 RESID 35 (S): H 9.413 9.413 9.113 0.300 RESID 36 (P): C 175.420 175.420 176.008 -0.588 RESID 36 (P): CA 64.680 64.680 64.152 0.528 RESID 36 (P): CB 31.770 31.770 31.878 -0.108 RESID 37 (D): N 114.040 114.040 115.552 -1.512 RESID 37 (D): HA 4.642 4.642 4.556 0.086 RESID 37 (D): C 173.770 173.770 176.205 -2.435 RESID 37 (D): CA 53.490 53.490 53.484 0.006 RESID 37 (D): CB 40.490 40.490 41.049 -0.559 RESID 37 (D): H 7.679 7.679 7.760 -0.081 RESID 38 (D): N 116.030 116.030 115.622 0.408 RESID 38 (D): HA 3.969 3.969 4.293 -0.324 RESID 38 (D): C 172.640 172.640 174.113 -1.473 RESID 38 (D): CA 55.550 55.550 55.337 0.213 RESID 38 (D): CB 36.360 36.360 39.581 -3.220 RESID 38 (D): H 8.368 8.368 8.039 0.329 RESID 39 (L): N 113.820 113.820 120.255 -6.435 RESID 39 (L): HA 5.232 5.232 5.437 -0.205 RESID 39 (L): C 177.910 177.910 174.788 3.122 RESID 39 (L): CA 52.750 52.750 53.855 -1.105 RESID 39 (L): CB 45.250 45.250 44.052 1.198 RESID 39 (L): H 7.086 7.086 7.316 -0.230 RESID 40 (V): N 122.460 122.460 128.265 -5.805 RESID 40 (V): HA 5.035 5.035 4.925 0.110 RESID 40 (V): C 175.160 175.160 174.907 0.253 RESID 40 (V): CA 62.090 62.090 61.035 1.054 RESID 40 (V): CB 34.410 34.410 33.559 0.851 RESID 40 (V): H 10.020 10.020 9.290 0.730 RESID 41 (S): N 121.400 121.400 120.173 1.227 RESID 41 (S): HA 5.077 5.077 4.775 0.302 RESID 41 (S): C 171.710 171.710 172.726 -1.016 RESID 41 (S): CA 56.500 56.500 56.943 -0.443 RESID 41 (S): CB 66.850 66.850 66.047 0.803 RESID 41 (S): H 8.858 8.858 9.052 -0.194 RESID 42 (G): N 108.790 108.790 107.155 1.635 RESID 42 (G): C 170.990 170.990 171.033 -0.043 RESID 42 (G): CA 47.100 47.100 45.549 1.551 RESID 42 (G): H 7.738 7.738 8.025 -0.287 RESID 43 (E): N 117.740 117.740 117.958 -0.218 RESID 43 (E): HA 5.418 5.418 5.362 0.056 RESID 43 (E): C 175.080 175.080 174.754 0.326 RESID 43 (E): CA 54.470 54.470 54.809 -0.339 RESID 43 (E): CB 34.550 34.550 33.726 0.824 RESID 43 (E): H 8.506 8.506 8.843 -0.337 RESID 44 (I): N 122.500 122.500 123.559 -1.059 RESID 44 (I): HA 5.020 5.020 4.633 0.387 RESID 44 (I): C 174.100 174.100 174.436 -0.336 RESID 44 (I): CA 59.930 59.930 60.398 -0.468 RESID 44 (I): CB 43.270 43.270 40.184 3.086 RESID 44 (I): H 9.355 9.355 9.169 0.186 RESID 45 (I): N 126.970 126.970 129.063 -2.093 RESID 45 (I): HA 4.211 4.211 4.493 -0.282 RESID 45 (I): C 173.920 173.920 173.801 0.119 RESID 45 (I): CA 60.690 60.690 59.539 1.151 RESID 45 (I): CB 41.580 41.580 39.464 2.116 RESID 45 (I): H 9.053 9.053 9.170 -0.117 RESID 46 (A): N 128.540 128.540 130.905 -2.365 RESID 46 (A): HA 4.950 4.950 4.809 0.141 RESID 46 (A): C 173.270 173.270 174.985 -1.715 RESID 46 (A): CA 50.840 50.840 50.146 0.694 RESID 46 (A): CB 21.020 21.020 20.832 0.188 RESID 46 (A): H 8.611 8.611 9.125 -0.514 RESID 47 (A): N 124.920 124.920 126.309 -1.389 RESID 47 (A): HA 5.210 5.210 4.788 0.422 RESID 47 (A): C 173.720 173.720 175.007 -1.287 RESID 47 (A): CA 51.160 51.160 50.662 0.498 RESID 47 (A): CB 24.340 24.340 21.806 2.534 RESID 47 (A): H 9.068 9.068 9.053 0.015 RESID 48 (A): N 120.770 120.770 125.351 -4.581 RESID 48 (A): HA 5.609 5.609 4.908 0.701 RESID 48 (A): C 173.850 173.850 175.257 -1.407 RESID 48 (A): CA 51.160 51.160 50.105 1.055 RESID 48 (A): CB 23.920 23.920 22.378 1.542 RESID 48 (A): H 9.460 9.460 8.738 0.722 RESID 53 (S): C 174.960 174.960 174.745 0.215 RESID 53 (S): CA 61.450 61.450 60.548 0.902 RESID 53 (S): CB 63.490 63.490 63.030 0.460 RESID 54 (K): N 120.010 120.010 119.912 0.098 RESID 54 (K): HA 4.434 4.434 4.279 0.155 RESID 54 (K): C 176.020 176.020 176.273 -0.253 RESID 54 (K): CA 55.670 55.670 56.942 -1.272 RESID 54 (K): CB 32.790 32.790 32.172 0.618 RESID 54 (K): H 8.065 8.065 7.878 0.187 RESID 55 (D): N 121.500 121.500 119.819 1.681 RESID 55 (D): HA 4.570 4.570 4.543 0.027 RESID 55 (D): C 176.210 176.210 176.303 -0.093 RESID 55 (D): CA 54.590 54.590 54.339 0.251 RESID 55 (D): CB 42.120 42.120 40.263 1.857 RESID 55 (D): H 7.342 7.342 7.226 0.116 RESID 56 (T): N 115.620 115.620 114.964 0.656 RESID 56 (T): HA 4.351 4.351 4.490 -0.139 RESID 56 (T): C 175.850 175.850 173.196 2.654 RESID 56 (T): CA 61.770 61.770 61.235 0.535 RESID 56 (T): CB 69.370 69.370 69.893 -0.523 RESID 56 (T): H 8.279 8.279 7.775 0.504 RESID 57 (G): N 109.740 109.740 109.483 0.257 RESID 57 (G): C 171.580 171.580 172.224 -0.644 RESID 57 (G): CA 45.570 45.570 44.699 0.871 RESID 57 (G): H 8.392 8.392 7.532 0.860 RESID 58 (P): HA 4.242 4.242 4.344 -0.102 RESID 58 (P): C 175.250 175.250 176.410 -1.160 RESID 58 (P): CA 63.580 63.580 63.309 0.271 RESID 58 (P): CB 32.650 32.650 32.094 0.556 RESID 59 (A): N 125.720 125.720 126.253 -0.533 RESID 59 (A): HA 4.551 4.551 4.578 -0.027 RESID 59 (A): C 177.290 177.290 176.632 0.658 RESID 59 (A): CA 50.910 50.910 50.948 -0.038 RESID 59 (A): CB 21.770 21.770 20.663 1.107 RESID 59 (A): H 8.519 8.519 8.209 0.310 RESID 60 (L): N 121.740 121.740 121.385 0.355 RESID 60 (L): HA 4.784 4.784 4.444 0.340 RESID 60 (L): C 175.420 175.420 176.577 -1.157 RESID 60 (L): CA 53.280 53.280 54.509 -1.229 RESID 60 (L): CB 42.590 42.590 43.133 -0.543 RESID 60 (L): H 8.363 8.363 8.285 0.078 RESID 61 (D): N 117.480 117.480 122.927 -5.447 RESID 61 (D): HA 4.559 4.559 4.769 -0.210 RESID 61 (D): C 177.190 177.190 175.753 1.437 RESID 61 (D): CA 53.890 53.890 53.766 0.124 RESID 61 (D): CB 41.170 41.170 41.320 -0.150 RESID 61 (D): H 7.758 7.758 8.538 -0.780 RESID 62 (G): N 109.820 109.820 109.346 0.474 RESID 62 (G): C 173.360 173.360 173.491 -0.131 RESID 62 (G): CA 45.130 45.130 44.711 0.419 RESID 62 (G): H 8.656 8.656 8.307 0.349 RESID 63 (D): N 121.160 121.160 126.541 -5.381 RESID 63 (D): HA 4.502 4.502 4.750 -0.248 RESID 63 (D): C 176.020 176.020 174.367 1.653 RESID 63 (D): CA 55.100 55.100 53.306 1.794 RESID 63 (D): CB 41.720 41.720 42.293 -0.573 RESID 63 (D): H 8.099 8.099 8.320 -0.221 RESID 64 (V): N 114.530 114.530 119.531 -5.001 RESID 64 (V): HA 4.441 4.441 4.571 -0.130 RESID 64 (V): C 175.410 175.410 174.020 1.390 RESID 64 (V): CA 57.510 57.510 58.287 -0.777 RESID 64 (V): CB 33.800 33.800 32.239 1.561 RESID 64 (V): H 7.721 7.721 7.533 0.188 RESID 65 (P): HA 4.475 4.475 4.349 0.126 RESID 66 (F): N 113.770 113.770 113.630 0.140 RESID 66 (F): HA 5.285 5.285 4.971 0.314 RESID 66 (F): H 5.717 5.717 7.489 -1.772 RESID 67 (S): N 116.550 116.550 118.032 -1.482 RESID 67 (S): HA 4.037 4.037 4.016 0.021 RESID 67 (S): C 175.300 175.300 176.338 -1.038 RESID 67 (S): CA 63.030 63.030 61.477 1.553 RESID 67 (S): H 7.521 7.521 7.848 -0.327 RESID 68 (Q): N 120.360 120.360 118.007 2.353 RESID 68 (Q): HA 4.421 4.421 4.298 0.123 RESID 68 (Q): C 177.110 177.110 176.697 0.413 RESID 68 (Q): CA 58.130 58.130 57.692 0.438 RESID 68 (Q): CB 27.340 27.340 27.988 -0.648 RESID 68 (Q): H 9.197 9.197 8.544 0.653 RESID 69 (K): N 118.620 118.620 117.195 1.425 RESID 69 (K): HA 4.598 4.598 4.606 -0.008 RESID 69 (K): C 175.180 175.180 174.736 0.444 RESID 69 (K): CA 57.480 57.480 55.703 1.777 RESID 69 (K): CB 34.170 34.170 34.478 -0.308 RESID 69 (K): H 8.465 8.465 8.356 0.109 RESID 70 (V): N 117.230 117.230 120.230 -3.000 RESID 70 (V): HA 4.979 4.979 4.807 0.172 RESID 70 (V): C 173.500 173.500 174.056 -0.556 RESID 70 (V): CA 60.820 60.820 59.862 0.958 RESID 70 (V): CB 35.320 35.320 33.554 1.766 RESID 70 (V): H 7.585 7.585 7.734 -0.149 RESID 71 (A): N 129.280 129.280 133.389 -4.109 RESID 71 (A): HA 4.936 4.936 4.748 0.188 RESID 71 (A): C 177.020 177.020 175.895 1.125 RESID 71 (A): CA 51.320 51.320 50.615 0.705 RESID 71 (A): CB 21.190 21.190 20.286 0.904 RESID 71 (A): H 9.009 9.009 9.308 -0.299 RESID 72 (V): N 127.330 127.330 125.635 1.695 RESID 72 (V): HA 5.163 5.163 4.913 0.250 RESID 72 (V): C 175.860 175.860 175.883 -0.023 RESID 72 (V): CA 61.880 61.880 61.567 0.313 RESID 72 (V): CB 33.630 33.630 32.330 1.300 RESID 72 (V): H 9.082 9.082 8.646 0.436 RESID 73 (S): N 122.040 122.040 122.717 -0.677 RESID 73 (S): HA 4.951 4.951 4.879 0.072 RESID 73 (S): C 173.460 173.460 172.769 0.691 RESID 73 (S): CA 57.220 57.220 56.744 0.476 RESID 73 (S): CB 66.700 66.700 66.388 0.312 RESID 73 (S): H 9.520 9.520 9.197 0.323 RESID 74 (N): N 119.030 119.030 119.189 -0.159 RESID 74 (N): HA 5.005 5.005 4.980 0.025 RESID 74 (N): C 174.040 174.040 174.373 -0.333 RESID 74 (N): CA 54.590 54.590 52.766 1.824 RESID 74 (N): CB 39.580 39.580 39.334 0.246 RESID 74 (N): H 8.713 8.713 8.513 0.200 RESID 75 (Y): N 124.580 124.580 121.927 2.653 RESID 75 (Y): HA 4.582 4.582 4.824 -0.242 RESID 75 (Y): C 173.570 173.570 174.174 -0.604 RESID 75 (Y): CA 57.480 57.480 58.107 -0.627 RESID 75 (Y): CB 42.490 42.490 40.519 1.971 RESID 75 (Y): H 8.409 8.409 9.043 -0.634 RESID 76 (D): N 128.860 128.860 129.750 -0.890 RESID 76 (D): HA 5.093 5.093 5.261 -0.168 RESID 76 (D): C 174.750 174.750 174.373 0.377 RESID 76 (D): CA 53.420 53.420 53.174 0.246 RESID 76 (D): CB 41.880 41.880 42.157 -0.277 RESID 76 (D): H 8.057 8.057 8.222 -0.165 RESID 77 (S): N 117.800 117.800 120.166 -2.366 RESID 77 (S): HA 4.373 4.373 4.498 -0.125 RESID 77 (S): C 174.680 174.680 173.289 1.391 RESID 77 (S): CA 58.980 58.980 58.458 0.522 RESID 77 (S): CB 65.220 65.220 64.135 1.085 RESID 77 (S): H 7.594 7.594 8.132 -0.538 RESID 78 (D): N 123.410 123.410 124.276 -0.866 RESID 78 (D): HA 4.347 4.347 4.489 -0.142 RESID 78 (D): C 174.720 174.720 176.167 -1.447 RESID 78 (D): CA 55.970 55.970 55.534 0.436 RESID 78 (D): CB 40.190 40.190 39.977 0.212 RESID 78 (D): H 9.089 9.089 9.216 -0.127 RESID 79 (G): N 105.240 105.240 103.944 1.296 RESID 79 (G): C 173.930 173.930 174.243 -0.313 RESID 79 (G): CA 45.420 45.420 45.071 0.349 RESID 79 (G): H 8.631 8.631 8.665 -0.034 RESID 80 (Y): N 118.850 118.850 120.738 -1.888 RESID 80 (Y): HA 4.408 4.408 4.908 -0.500 RESID 80 (Y): C 175.200 175.200 175.091 0.109 RESID 80 (Y): CA 58.260 58.260 58.683 -0.423 RESID 80 (Y): CB 40.730 40.730 40.335 0.395 RESID 80 (Y): H 8.228 8.228 7.998 0.230 RESID 81 (V): N 114.830 114.830 115.193 -0.363 RESID 81 (V): HA 5.346 5.346 5.689 -0.343 RESID 81 (V): C 175.580 175.580 175.037 0.543 RESID 81 (V): CA 59.310 59.310 59.356 -0.046 RESID 81 (V): CB 35.590 35.590 34.853 0.737 RESID 81 (V): H 9.058 9.058 9.095 -0.037 RESID 82 (G): N 110.680 110.680 113.545 -2.865 RESID 82 (G): C 174.230 174.230 172.597 1.633 RESID 82 (G): CA 46.930 46.930 45.788 1.142 RESID 82 (G): H 8.439 8.439 9.188 -0.749 RESID 83 (S): N 122.560 122.560 115.765 6.795 RESID 83 (S): HA 5.473 5.473 5.303 0.171 RESID 83 (S): C 169.920 169.920 172.860 -2.940 RESID 83 (S): CA 58.130 58.130 56.868 1.262 RESID 83 (S): CB 67.720 67.720 66.812 0.908 RESID 83 (S): H 9.289 9.289 8.790 0.499 RESID 84 (Q): N 121.660 121.660 119.001 2.659 RESID 84 (Q): HA 5.439 5.439 5.608 -0.169 RESID 84 (Q): C 173.290 173.290 174.015 -0.725 RESID 84 (Q): CA 53.350 53.350 53.935 -0.585 RESID 84 (Q): CB 32.750 32.750 32.936 -0.186 RESID 84 (Q): H 9.227 9.227 9.328 -0.101 RESID 85 (A): N 125.650 125.650 127.929 -2.279 RESID 85 (A): HA 5.647 5.647 5.068 0.579 RESID 85 (A): C 175.950 175.950 175.359 0.591 RESID 85 (A): CA 50.070 50.070 50.541 -0.471 RESID 85 (A): CB 23.150 23.150 20.802 2.348 RESID 85 (A): H 9.565 9.565 9.262 0.303 RESID 86 (V): N 120.460 120.460 126.801 -6.341 RESID 86 (V): HA 4.892 4.892 4.793 0.099 RESID 86 (V): C 175.330 175.330 174.722 0.608 RESID 86 (V): CA 61.020 61.020 61.822 -0.802 RESID 86 (V): CB 34.580 34.580 32.771 1.809 RESID 86 (V): H 8.831 8.831 9.064 -0.233 RESID 87 (F): N 122.820 122.820 125.961 -3.141 RESID 87 (F): HA 6.118 6.118 5.800 0.318 RESID 87 (F): C 174.680 174.680 174.214 0.466 RESID 87 (F): CA 54.270 54.270 54.753 -0.483 RESID 87 (F): CB 42.700 42.700 43.109 -0.409 RESID 87 (F): H 8.367 8.367 8.964 -0.597 RESID 88 (S): N 114.380 114.380 116.914 -2.534 RESID 88 (S): HA 4.943 4.943 4.753 0.190 RESID 88 (S): C 172.100 172.100 173.212 -1.112 RESID 88 (S): CA 57.410 57.410 57.444 -0.034 RESID 88 (S): CB 66.090 66.090 66.215 -0.125 RESID 88 (S): H 8.317 8.317 8.812 -0.495 RESID 89 (D): N 120.080 120.080 119.970 0.110 RESID 89 (D): HA 4.026 4.026 4.321 -0.295 RESID 89 (D): C 175.650 175.650 174.735 0.915 RESID 89 (D): CA 56.040 56.040 55.630 0.410 RESID 89 (D): CB 38.980 38.980 40.496 -1.516 RESID 89 (D): H 8.373 8.373 8.604 -0.231 RESID 90 (L): N 120.920 120.920 117.246 3.674 RESID 90 (L): HA 4.327 4.327 4.800 -0.473 RESID 90 (L): C 177.990 177.990 177.289 0.701 RESID 90 (L): CA 55.910 55.910 53.886 2.024 RESID 90 (L): CB 42.610 42.610 44.308 -1.698 RESID 90 (L): H 9.440 9.440 8.085 1.355 RESID 91 (T): N 110.970 110.970 115.230 -4.260 RESID 91 (T): HA 4.652 4.652 5.210 -0.558 RESID 91 (T): C 176.640 176.640 176.143 0.497 RESID 91 (T): CA 60.620 60.620 60.071 0.549 RESID 91 (T): CB 70.760 70.760 70.740 0.020 RESID 91 (T): H 8.745 8.745 8.890 -0.145 RESID 92 (F): N 119.220 119.220 124.456 -5.236 RESID 92 (F): HA 4.320 4.320 4.069 0.251 RESID 92 (F): C 178.830 178.830 176.531 2.299 RESID 92 (F): CA 58.200 58.200 62.153 -3.953 RESID 92 (F): CB 36.020 36.020 39.275 -3.255 RESID 92 (F): H 9.378 9.378 8.852 0.526 RESID 93 (A): N 118.700 118.700 119.148 -0.448 RESID 93 (A): HA 4.234 4.234 4.046 0.188 RESID 93 (A): C 179.900 179.900 178.681 1.219 RESID 93 (A): CA 54.270 54.270 54.555 -0.285 RESID 93 (A): CB 19.170 19.170 18.281 0.889 RESID 93 (A): H 8.036 8.036 8.927 -0.891 RESID 94 (E): N 118.280 118.280 117.640 0.640 RESID 94 (E): HA 3.966 3.966 4.120 -0.154 RESID 94 (E): C 177.370 177.370 178.091 -0.721 RESID 94 (E): CA 58.000 58.000 57.254 0.746 RESID 94 (E): CB 30.250 30.250 29.262 0.988 RESID 94 (E): H 7.455 7.455 7.724 -0.269 RESID 95 (L): N 117.740 117.740 121.951 -4.211 RESID 95 (L): HA 3.840 3.840 4.008 -0.168 RESID 95 (L): C 177.290 177.290 175.357 1.933 RESID 95 (L): CA 59.900 59.900 59.882 0.018 RESID 95 (L): H 7.121 7.121 7.345 -0.224 RESID 96 (P): C 179.870 179.870 178.403 1.467 RESID 96 (P): CA 65.800 65.800 65.386 0.414 RESID 96 (P): CB 31.600 31.600 31.254 0.346 RESID 97 (Q): N 114.090 114.090 117.821 -3.731 RESID 97 (Q): HA 4.187 4.187 4.099 0.088 RESID 97 (Q): C 177.900 177.900 178.414 -0.514 RESID 97 (Q): CA 57.670 57.670 58.901 -1.231 RESID 97 (Q): CB 29.000 29.000 28.845 0.155 RESID 97 (Q): H 7.787 7.787 7.712 0.075 RESID 98 (L): N 119.820 119.820 115.118 4.702 RESID 98 (L): HA 3.915 3.915 4.457 -0.542 RESID 98 (L): C 178.030 178.030 177.660 0.370 RESID 98 (L): CA 57.670 57.670 57.090 0.580 RESID 98 (L): CB 42.440 42.440 41.286 1.154 RESID 98 (L): H 8.086 8.086 8.264 -0.178 RESID 99 (A): N 118.210 118.210 122.680 -4.470 RESID 99 (A): HA 3.807 3.807 4.016 -0.209 RESID 99 (A): C 177.090 177.090 179.682 -2.592 RESID 99 (A): CA 54.730 54.730 54.698 0.032 RESID 99 (A): CB 18.400 18.400 17.997 0.403 RESID 99 (A): H 7.349 7.349 7.654 -0.305 RESID 100 (N): N 112.410 112.410 117.587 -5.177 RESID 100 (N): HA 4.374 4.374 4.355 0.019 RESID 100 (N): C 176.240 176.240 177.301 -1.061 RESID 100 (N): CA 54.270 54.270 56.439 -2.169 RESID 100 (N): CB 38.620 38.620 38.145 0.475 RESID 100 (N): H 7.443 7.443 7.865 -0.422 RESID 101 (M): N 115.650 115.650 118.098 -2.448 RESID 101 (M): HA 3.738 3.738 4.013 -0.275 RESID 101 (M): C 176.070 176.070 178.833 -2.763 RESID 101 (M): CA 59.510 59.510 59.181 0.329 RESID 101 (M): CB 35.170 35.170 32.336 2.834 RESID 101 (M): H 7.733 7.733 7.525 0.208 RESID 102 (N): N 114.600 114.600 118.025 -3.425 RESID 102 (N): HA 4.832 4.832 4.427 0.405 RESID 102 (N): C 174.870 174.870 177.793 -2.923 RESID 102 (N): CA 53.610 53.610 56.342 -2.732 RESID 102 (N): CB 42.930 42.930 38.481 4.449 RESID 102 (N): H 7.189 7.189 7.833 -0.644 RESID 103 (S): C 175.690 175.690 175.879 -0.189 RESID 103 (S): CA 61.540 61.540 61.978 -0.438 RESID 103 (S): CB 63.350 63.350 62.625 0.725 RESID 104 (D): N 121.490 121.490 121.683 -0.193 RESID 104 (D): HA 4.750 4.750 4.427 0.323 RESID 104 (D): C 176.290 176.290 176.973 -0.683 RESID 104 (D): CA 56.560 56.560 56.613 -0.053 RESID 104 (D): CB 41.330 41.330 40.959 0.371 RESID 104 (D): H 8.761 8.761 7.883 0.878 RESID 105 (A): N 121.330 121.330 119.671 1.659 RESID 105 (A): HA 4.352 4.352 4.462 -0.110 RESID 105 (A): C 175.950 175.950 177.361 -1.411 RESID 105 (A): CA 51.970 51.970 52.474 -0.504 RESID 105 (A): CB 18.890 18.890 19.809 -0.919 RESID 105 (A): H 7.847 7.847 7.567 0.280 RESID 106 (A): N 120.580 120.580 119.432 1.148 RESID 106 (A): HA 4.117 4.117 4.649 -0.532 RESID 106 (A): C 178.440 178.440 177.412 1.028 RESID 106 (A): CA 54.460 54.460 52.257 2.203 RESID 106 (A): CB 19.200 19.200 21.019 -1.819 RESID 106 (A): H 7.183 7.183 7.419 -0.236 RESID 107 (G): N 106.130 106.130 106.473 -0.343 RESID 107 (G): C 174.310 174.310 173.209 1.101 RESID 107 (G): CA 45.750 45.750 45.231 0.519 RESID 107 (G): H 8.554 8.554 8.393 0.161 RESID 108 (V): N 121.330 121.330 114.794 6.536 RESID 108 (V): HA 4.525 4.525 4.625 -0.100 RESID 108 (V): C 174.360 174.360 174.040 0.320 RESID 108 (V): CA 61.740 61.740 58.922 2.818 RESID 108 (V): CB 32.950 32.950 33.725 -0.775 RESID 108 (V): H 7.806 7.806 7.290 0.516 RESID 109 (N): N 124.120 124.120 120.798 3.322 RESID 109 (N): HA 4.991 4.991 4.957 0.034 RESID 109 (N): C 172.880 172.880 173.677 -0.797 RESID 109 (N): CA 52.830 52.830 52.009 0.821 RESID 109 (N): CB 42.690 42.690 41.112 1.578 RESID 109 (N): H 8.617 8.617 8.597 0.020 RESID 110 (L): N 124.250 124.250 126.117 -1.867 RESID 110 (L): HA 4.768 4.768 4.808 -0.040 RESID 110 (L): C 173.470 173.470 176.621 -3.151 RESID 110 (L): CA 54.990 54.990 54.398 0.592 RESID 110 (L): CB 45.600 45.600 45.182 0.418 RESID 110 (L): H 7.885 7.885 8.563 -0.678 RESID 111 (S): N 116.380 116.380 119.265 -2.885 RESID 111 (S): HA 4.711 4.711 4.727 -0.016 RESID 111 (S): C 172.350 172.350 172.590 -0.240 RESID 111 (S): CA 56.890 56.890 57.009 -0.119 RESID 111 (S): CB 66.410 66.410 64.601 1.809 RESID 111 (S): H 8.681 8.681 9.179 -0.498 RESID 112 (L): N 125.080 125.080 127.666 -2.586 RESID 112 (L): HA 5.078 5.078 5.121 -0.043 RESID 112 (L): C 174.950 174.950 175.506 -0.556 RESID 112 (L): CA 53.480 53.480 54.133 -0.653 RESID 112 (L): CB 46.060 46.060 44.602 1.458 RESID 112 (L): H 8.482 8.482 8.610 -0.128 RESID 113 (R): N 119.310 119.310 125.931 -6.621 RESID 113 (R): HA 4.835 4.835 5.027 -0.192 RESID 113 (R): C 173.170 173.170 174.154 -0.984 RESID 113 (R): CA 54.530 54.530 54.298 0.232 RESID 113 (R): CB 34.090 34.090 34.029 0.061 RESID 113 (R): H 8.471 8.471 9.179 -0.708 RESID 114 (R): N 122.950 122.950 122.068 0.882 RESID 114 (R): HA 5.274 5.274 4.383 0.891 RESID 114 (R): C 175.810 175.810 175.380 0.430 RESID 114 (R): CA 54.660 54.660 55.477 -0.817 RESID 114 (R): CB 32.870 32.870 31.470 1.400 RESID 114 (R): H 8.976 8.976 8.632 0.344 RESID 115 (N): N 126.960 126.960 125.631 1.329 RESID 115 (N): HA 4.912 4.912 4.855 0.057 RESID 115 (N): C 175.230 175.230 174.835 0.395 RESID 115 (N): CA 51.910 51.910 52.013 -0.103 RESID 115 (N): CB 39.970 39.970 39.587 0.383 RESID 115 (N): H 9.446 9.446 9.032 0.414 RESID 116 (G): N 116.850 116.850 114.429 2.421 RESID 116 (G): H 9.171 9.171 8.546 0.625 RESID 117 (N): N 125.360 125.360 122.846 2.514 RESID 117 (N): HA 4.425 4.425 4.763 -0.338 RESID 117 (N): C 172.050 172.050 174.803 -2.753 RESID 117 (N): CA 53.090 53.090 53.006 0.084 RESID 117 (N): CB 38.690 38.690 40.061 -1.371 RESID 117 (N): H 8.802 8.802 8.313 0.489 RESID 118 (I): N 118.420 118.420 115.076 3.344 RESID 118 (I): HA 4.613 4.613 4.306 0.307 RESID 118 (I): C 174.560 174.560 173.486 1.074 RESID 118 (I): CA 60.160 60.160 60.173 -0.013 RESID 118 (I): CB 40.180 40.180 40.048 0.132 RESID 118 (I): H 7.661 7.661 7.933 -0.272 RESID 119 (V): N 127.270 127.270 122.681 4.589 RESID 119 (V): HA 4.778 4.778 4.536 0.242 RESID 119 (V): C 174.400 174.400 174.841 -0.441 RESID 119 (V): CA 62.130 62.130 60.530 1.600 RESID 119 (V): CB 34.290 34.290 34.042 0.248 RESID 119 (V): H 8.921 8.921 8.728 0.193 RESID 120 (I): N 125.190 125.190 121.758 3.432 RESID 120 (I): HA 4.642 4.642 4.928 -0.286 RESID 120 (I): C 174.760 174.760 173.471 1.289 RESID 120 (I): CA 61.080 61.080 59.431 1.649 RESID 120 (I): CB 42.340 42.340 40.597 1.742 RESID 120 (I): H 8.966 8.966 9.203 -0.237 RESID 121 (L): N 130.790 130.790 127.365 3.425 RESID 121 (L): HA 5.255 5.255 5.446 -0.191 RESID 121 (L): C 175.620 175.620 174.481 1.139 RESID 121 (L): CA 53.870 53.870 53.117 0.753 RESID 121 (L): CB 45.380 45.380 45.617 -0.237 RESID 121 (L): H 9.469 9.469 9.237 0.232 RESID 122 (E): N 127.240 127.240 122.923 4.317 RESID 122 (E): HA 5.065 5.065 5.253 -0.188 RESID 122 (E): C 175.150 175.150 174.518 0.632 RESID 122 (E): CA 55.380 55.380 54.265 1.115 RESID 122 (E): CB 33.820 33.820 34.115 -0.295 RESID 122 (E): H 8.737 8.737 9.282 -0.545 RESID 123 (G): N 110.660 110.660 106.499 4.161 RESID 123 (G): C 172.210 172.210 172.021 0.189 RESID 123 (G): CA 45.360 45.360 45.245 0.115 RESID 123 (G): H 8.926 8.926 8.850 0.076 RESID 124 (R): N 122.760 122.760 120.049 2.711 RESID 124 (R): HA 4.971 4.971 4.829 0.142 RESID 124 (R): C 173.450 173.450 173.801 -0.351 RESID 124 (R): CA 55.640 55.640 55.083 0.557 RESID 124 (R): CB 34.020 34.020 34.320 -0.300 RESID 124 (R): H 8.960 8.960 9.031 -0.071 RESID 125 (A): N 125.310 125.310 127.036 -1.726 RESID 125 (A): HA 4.802 4.802 4.811 -0.009 RESID 125 (A): C 174.180 174.180 174.634 -0.454 RESID 125 (A): CA 51.060 51.060 50.856 0.204 RESID 125 (A): CB 22.120 22.120 22.447 -0.327 RESID 125 (A): H 8.798 8.798 9.165 -0.367 RESID 126 (D): N 122.090 122.090 123.551 -1.461 RESID 126 (D): HA 4.685 4.685 5.099 -0.414 RESID 126 (D): C 175.550 175.550 175.458 0.092 RESID 126 (D): CA 53.550 53.550 52.891 0.659 RESID 126 (D): CB 40.850 40.850 43.132 -2.282 RESID 126 (D): H 8.538 8.538 8.484 0.054 RESID 127 (L): N 126.040 126.040 122.244 3.796 RESID 127 (L): HA 4.715 4.715 4.815 -0.100 RESID 127 (L): C 179.010 179.010 177.834 1.176 RESID 127 (L): CA 54.920 54.920 53.227 1.693 RESID 127 (L): CB 40.180 40.180 40.522 -0.342 RESID 127 (L): H 7.633 7.633 8.903 -1.270 RESID 128 (T): N 117.300 117.300 114.842 2.458 RESID 128 (T): HA 3.431 3.431 4.180 -0.749 RESID 128 (T): C 176.060 176.060 176.148 -0.088 RESID 128 (T): CA 66.910 66.910 65.603 1.306 RESID 128 (T): CB 69.320 69.320 68.476 0.844 RESID 128 (T): H 8.946 8.946 8.645 0.301 RESID 129 (S): N 114.130 114.130 117.005 -2.875 RESID 129 (S): HA 4.438 4.438 4.400 0.038 RESID 129 (S): C 173.830 173.830 174.372 -0.542 RESID 129 (S): CA 58.980 58.980 60.123 -1.143 RESID 129 (S): CB 63.840 63.840 63.447 0.393 RESID 129 (S): H 8.562 8.562 8.109 0.453 RESID 130 (V): N 122.310 122.310 123.228 -0.918 RESID 130 (V): HA 4.022 4.022 3.976 0.046 RESID 130 (V): C 175.000 175.000 175.507 -0.507 RESID 130 (V): CA 62.590 62.590 62.739 -0.149 RESID 130 (V): CB 31.930 31.930 31.482 0.448 RESID 130 (V): H 7.425 7.425 7.296 0.129 RESID 133 (P): C 177.250 177.250 176.514 0.736 RESID 133 (P): CA 64.420 64.420 63.966 0.454 RESID 133 (P): CB 32.260 32.260 32.358 -0.098 RESID 134 (D): N 117.360 117.360 117.734 -0.374 RESID 134 (D): HA 4.846 4.846 4.598 0.248 RESID 134 (D): C 175.760 175.760 175.252 0.508 RESID 134 (D): CA 53.940 53.940 54.394 -0.454 RESID 134 (D): CB 41.870 41.870 40.319 1.551 RESID 134 (D): H 8.348 8.348 8.327 0.021 RESID 135 (A): N 123.540 123.540 121.451 2.089 RESID 135 (A): HA 4.283 4.283 5.186 -0.903 RESID 135 (A): C 176.200 176.200 176.188 0.012 RESID 135 (A): CA 54.270 54.270 50.605 3.666 RESID 135 (A): CB 19.890 19.890 20.940 -1.050 RESID 135 (A): H 7.338 7.338 7.121 0.217 RESID 136 (D): N 124.730 124.730 121.762 2.968 RESID 136 (D): HA 4.669 4.669 4.965 -0.296 RESID 136 (D): C 173.480 173.480 174.793 -1.313 RESID 136 (D): CA 53.220 53.220 53.442 -0.222 RESID 136 (D): CB 42.540 42.540 44.562 -2.022 RESID 136 (D): H 8.066 8.066 8.074 -0.008 RESID 137 (V): N 125.150 125.150 125.373 -0.223 RESID 137 (V): HA 5.207 5.207 4.956 0.251 RESID 137 (V): C 174.550 174.550 174.672 -0.122 RESID 137 (V): CA 61.020 61.020 61.251 -0.231 RESID 137 (V): CB 33.350 33.350 33.794 -0.444 RESID 137 (V): H 8.764 8.764 8.684 0.080 RESID 138 (E): N 126.880 126.880 127.559 -0.679 RESID 138 (E): HA 5.424 5.424 5.385 0.039 RESID 138 (E): C 173.470 173.470 174.409 -0.939 RESID 138 (E): CA 55.250 55.250 54.685 0.565 RESID 138 (E): CB 36.250 36.250 33.372 2.878 RESID 138 (E): H 8.521 8.521 9.418 -0.897 RESID 139 (L): N 126.920 126.920 128.443 -1.523 RESID 139 (L): HA 5.597 5.597 5.419 0.178 RESID 139 (L): C 174.620 174.620 175.060 -0.440 RESID 139 (L): CA 53.480 53.480 53.480 0.000 RESID 139 (L): CB 46.330 46.330 44.858 1.472 RESID 139 (L): H 8.917 8.917 9.274 -0.357 RESID 140 (T): N 124.170 124.170 124.312 -0.142 RESID 140 (T): HA 5.452 5.452 5.289 0.163 RESID 140 (T): C 173.350 173.350 173.038 0.312 RESID 140 (T): CA 62.520 62.520 61.514 1.006 RESID 140 (T): CB 71.080 71.080 71.411 -0.331 RESID 140 (T): H 9.026 9.026 9.436 -0.410 RESID 141 (V): N 126.100 126.100 126.698 -0.598 RESID 141 (V): HA 4.803 4.803 5.339 -0.536 RESID 141 (V): C 172.450 172.450 173.767 -1.317 RESID 141 (V): CA 61.150 61.150 60.133 1.017 RESID 141 (V): CB 35.100 35.100 34.692 0.408 RESID 141 (V): H 9.670 9.670 9.305 0.365 RESID 142 (A): N 129.650 129.650 130.071 -0.421 RESID 142 (A): HA 5.301 5.301 4.841 0.460 RESID 142 (A): C 175.870 175.870 175.306 0.564 RESID 142 (A): CA 50.470 50.470 49.755 0.715 RESID 142 (A): CB 21.710 21.710 21.681 0.029 RESID 142 (A): H 8.770 8.770 9.113 -0.343 RESID 143 (F): N 120.760 120.760 118.540 2.220 RESID 143 (F): HA 4.665 4.665 5.441 -0.776 RESID 143 (F): C 174.760 174.760 173.682 1.078 RESID 143 (F): CA 56.490 56.490 53.954 2.536 RESID 143 (F): CB 41.260 41.260 41.120 0.140 RESID 143 (F): H 9.313 9.313 8.667 0.646 RESID 144 (P): HA 4.607 4.607 4.453 0.154 RESID 144 (P): C 174.230 174.230 175.426 -1.196 RESID 144 (P): CA 63.440 63.440 62.942 0.498 RESID 144 (P): CB 30.500 30.500 29.523 0.977 RESID 145 (A): N 119.630 119.630 121.399 -1.769 RESID 145 (A): HA 4.407 4.407 4.617 -0.210 RESID 145 (A): C 174.040 174.040 175.971 -1.931 RESID 145 (A): CA 50.400 50.400 51.560 -1.160 RESID 145 (A): CB 23.810 23.810 21.269 2.541 RESID 145 (A): H 7.234 7.234 8.158 -0.924 RESID 146 (A): N 117.290 117.290 120.857 -3.567 RESID 146 (A): HA 3.677 3.677 4.914 -1.237 RESID 146 (A): C 177.360 177.360 174.902 2.458 RESID 146 (A): CA 53.220 53.220 52.465 0.755 RESID 146 (A): CB 18.670 18.670 21.291 -2.621 RESID 146 (A): H 8.190 8.190 8.320 -0.130 RESID 147 (V): N 120.660 120.660 123.009 -2.349 RESID 147 (V): HA 3.971 3.971 4.242 -0.271 RESID 147 (V): C 177.840 177.840 176.068 1.772 RESID 147 (V): CA 62.520 62.520 61.833 0.687 RESID 147 (V): CB 32.600 32.600 33.605 -1.005 RESID 147 (V): H 8.153 8.153 8.986 -0.833 RESID 148 (T): N 121.820 121.820 120.810 1.010 RESID 148 (T): HA 4.250 4.250 4.547 -0.297 RESID 148 (T): C 175.570 175.570 175.214 0.356 RESID 148 (T): CA 63.110 63.110 62.953 0.157 RESID 148 (T): CB 68.780 68.780 70.309 -1.529 RESID 148 (T): H 9.060 9.060 8.576 0.484 RESID 149 (S): N 114.900 114.900 117.662 -2.762 RESID 149 (S): HA 4.604 4.604 4.788 -0.184 RESID 149 (S): C 172.740 172.740 172.360 0.380 RESID 149 (S): CA 57.670 57.670 58.675 -1.005 RESID 149 (S): CB 65.060 65.060 65.883 -0.823 RESID 149 (S): H 7.277 7.277 8.208 -0.931 RESID 150 (T): N 117.480 117.480 117.481 -0.001 RESID 150 (T): HA 5.180 5.180 4.662 0.518 RESID 150 (T): C 171.280 171.280 173.590 -2.310 RESID 150 (T): CA 60.880 60.880 60.952 -0.072 RESID 150 (T): CB 68.780 68.780 71.222 -2.442 RESID 150 (T): H 8.391 8.391 8.337 0.054 RESID 151 (N): N 122.630 122.630 124.970 -2.340 RESID 151 (N): HA 5.208 5.208 5.080 0.128 RESID 151 (N): C 176.840 176.840 174.161 2.679 RESID 151 (N): CA 52.370 52.370 51.625 0.745 RESID 151 (N): CB 38.760 38.760 39.129 -0.369 RESID 151 (N): H 8.258 8.258 8.919 -0.661 RESID 152 (G): N 112.460 112.460 110.740 1.720 RESID 152 (G): C 171.530 171.530 172.109 -0.579 RESID 152 (G): CA 42.610 42.610 45.516 -2.906 RESID 152 (G): H 8.936 8.936 7.899 1.037 RESID 153 (D): N 118.450 118.450 122.158 -3.708 RESID 153 (D): HA 4.641 4.641 4.889 -0.248 RESID 153 (D): C 175.820 175.820 175.269 0.551 RESID 153 (D): CA 53.480 53.480 52.319 1.161 RESID 153 (D): CB 41.800 41.800 41.859 -0.059 RESID 153 (D): H 8.152 8.152 8.069 0.083 RESID 154 (R): N 125.660 125.660 124.891 0.769 RESID 154 (R): HA 4.671 4.671 4.172 0.499 RESID 154 (R): C 176.270 176.270 175.582 0.688 RESID 154 (R): CA 55.970 55.970 56.041 -0.071 RESID 154 (R): CB 29.290 29.290 29.979 -0.689 RESID 154 (R): H 8.461 8.461 8.405 0.056 RESID 155 (I): N 126.290 126.290 123.433 2.857 RESID 155 (I): HA 4.029 4.029 4.044 -0.015 RESID 155 (I): C 176.730 176.730 176.579 0.151 RESID 155 (I): CA 63.310 63.310 61.787 1.523 RESID 155 (I): CB 37.940 37.940 37.987 -0.047 RESID 155 (I): H 8.199 8.199 8.637 -0.438 RESID 156 (E): N 119.650 119.650 117.750 1.900 RESID 156 (E): HA 4.663 4.663 4.712 -0.049 RESID 156 (E): C 174.910 174.910 175.024 -0.114 RESID 156 (E): CA 54.460 54.460 53.274 1.186 RESID 156 (E): CB 31.790 31.790 30.524 1.266 RESID 156 (E): H 8.380 8.380 8.022 0.358 RESID 157 (P): HA 4.120 4.120 4.396 -0.276 RESID 157 (P): C 177.710 177.710 176.195 1.515 RESID 157 (P): CA 66.910 66.910 64.841 2.069 RESID 157 (P): CB 31.380 31.380 31.970 -0.590 RESID 158 (E): N 112.170 112.170 114.372 -2.202 RESID 158 (E): HA 4.541 4.541 4.701 -0.160 RESID 158 (E): C 174.890 174.890 174.335 0.555 RESID 158 (E): CA 57.080 57.080 55.718 1.362 RESID 158 (E): CB 30.370 30.370 30.549 -0.179 RESID 158 (E): H 8.514 8.514 8.629 -0.115 RESID 159 (V): N 118.090 118.090 119.619 -1.529 RESID 159 (V): HA 5.244 5.244 4.561 0.683 RESID 159 (V): C 174.260 174.260 173.973 0.287 RESID 159 (V): CA 61.870 61.870 60.817 1.053 RESID 159 (V): CB 35.240 35.240 34.505 0.735 RESID 159 (V): H 7.489 7.489 7.375 0.114 RESID 160 (V): N 124.000 124.000 126.549 -2.549 RESID 160 (V): HA 4.897 4.897 4.223 0.674 RESID 160 (V): C 172.900 172.900 173.385 -0.485 RESID 160 (V): CA 59.050 59.050 60.349 -1.299 RESID 160 (V): CB 35.040 35.040 35.277 -0.237 RESID 160 (V): H 9.061 9.061 8.825 0.236 RESID 161 (Q): N 124.850 124.850 122.861 1.989 RESID 161 (Q): HA 5.669 5.669 5.272 0.397 RESID 161 (Q): C 174.090 174.090 173.606 0.484 RESID 161 (Q): CA 53.870 53.870 53.756 0.114 RESID 161 (Q): CB 36.590 36.590 33.390 3.200 RESID 161 (Q): H 8.729 8.729 8.344 0.385 RESID 162 (W): N 125.290 125.290 125.398 -0.108 RESID 162 (W): HA 4.932 4.932 5.053 -0.121 RESID 162 (W): C 174.970 174.970 175.327 -0.357 RESID 162 (W): CA 58.980 58.980 55.587 3.393 RESID 162 (W): CB 33.210 33.210 31.980 1.230 RESID 162 (W): H 9.737 9.737 9.519 0.218 RESID 163 (K): N 124.450 124.450 125.338 -0.888 RESID 163 (K): HA 4.949 4.949 5.098 -0.149 RESID 163 (K): C 176.600 176.600 175.777 0.823 RESID 163 (K): CA 55.380 55.380 55.577 -0.197 RESID 163 (K): CB 32.200 32.200 32.195 0.005 RESID 163 (K): H 8.607 8.607 8.725 -0.118 RESID 164 (L): N 126.720 126.720 126.973 -0.253 RESID 164 (L): HA 4.412 4.412 4.633 -0.221 RESID 164 (L): C 176.240 176.240 175.714 0.526 RESID 164 (L): CA 55.710 55.710 54.117 1.593 RESID 164 (L): CB 42.070 42.070 43.876 -1.806 RESID 164 (L): H 8.421 8.421 9.064 -0.643 RESID 165 (K): N 124.100 124.100 121.129 2.971 RESID 165 (K): HA 4.567 4.567 4.903 -0.336 RESID 165 (K): C 174.700 174.700 174.614 0.086 RESID 165 (K): CA 54.140 54.140 52.462 1.678 RESID 165 (K): CB 33.070 33.070 33.526 -0.456 RESID 165 (K): H 8.478 8.478 8.706 -0.228 RESID 166 (P): HA 4.308 4.308 4.419 -0.111 RESID 166 (P): C 176.680 176.680 178.114 -1.434 RESID 166 (P): CA 63.570 63.570 62.934 0.636 RESID 166 (P): CB 32.940 32.940 32.378 0.562 RESID 167 (G): N 108.330 108.330 109.551 -1.221 RESID 167 (G): C 173.420 173.420 174.068 -0.648 RESID 167 (G): CA 46.210 46.210 45.868 0.342 RESID 167 (G): H 7.569 7.569 8.662 -1.093 RESID 168 (V): N 109.980 109.980 117.098 -7.118 RESID 168 (V): HA 4.788 4.788 4.657 0.131 RESID 168 (V): C 176.480 176.480 174.722 1.758 RESID 168 (V): CA 59.050 59.050 59.894 -0.844 RESID 168 (V): CB 37.200 37.200 35.075 2.125 RESID 168 (V): H 6.866 6.866 7.258 -0.392 RESID 169 (V): N 125.260 125.260 120.904 4.356 RESID 169 (V): HA 4.753 4.753 4.719 0.034 RESID 169 (V): C 176.760 176.760 174.840 1.920 RESID 169 (V): CA 62.650 62.650 59.763 2.887 RESID 169 (V): CB 32.150 32.150 34.539 -2.389 RESID 169 (V): H 8.860 8.860 8.388 0.472 RESID 170 (S): N 124.570 124.570 122.603 1.967 RESID 170 (S): HA 4.986 4.986 4.943 0.043 RESID 170 (S): C 172.580 172.580 172.592 -0.012 RESID 170 (S): CA 59.120 59.120 57.394 1.726 RESID 170 (S): CB 66.220 66.220 65.764 0.456 RESID 170 (S): H 8.861 8.861 9.086 -0.225 RESID 171 (T): N 114.410 114.410 114.776 -0.366 RESID 171 (T): HA 4.854 4.854 4.773 0.081 RESID 171 (T): C 174.240 174.240 174.445 -0.205 RESID 171 (T): CA 60.820 60.820 60.607 0.213 RESID 171 (T): CB 71.260 71.260 70.025 1.235 RESID 171 (T): H 8.426 8.426 8.305 0.121 RESID 172 (M): N 123.120 123.120 123.669 -0.549 RESID 172 (M): HA 4.641 4.641 5.040 -0.399 RESID 172 (M): C 174.230 174.230 174.061 0.169 RESID 172 (M): CA 55.380 55.380 54.042 1.338 RESID 172 (M): CB 35.690 35.690 35.549 0.141 RESID 172 (M): H 8.340 8.340 8.820 -0.480 RESID 173 (S): N 116.190 116.190 117.825 -1.635 RESID 173 (S): HA 5.369 5.369 5.181 0.188 RESID 173 (S): C 174.750 174.750 172.753 1.997 RESID 173 (S): CA 56.890 56.890 57.347 -0.457 RESID 173 (S): CB 65.960 65.960 67.593 -1.633 RESID 173 (S): H 8.587 8.587 8.694 -0.107 RESID 174 (A): N 127.330 127.330 124.700 2.630 RESID 174 (A): HA 5.387 5.387 5.147 0.240 RESID 174 (A): C 174.260 174.260 174.848 -0.588 RESID 174 (A): CA 52.700 52.700 52.075 0.625 RESID 174 (A): CB 23.370 23.370 22.710 0.660 RESID 174 (A): H 9.026 9.026 9.235 -0.209 RESID 175 (Q): N 117.210 117.210 122.498 -5.288 RESID 175 (Q): HA 5.610 5.610 5.425 0.185 RESID 175 (Q): C 173.590 173.590 174.156 -0.566 RESID 175 (Q): CA 54.400 54.400 54.292 0.108 RESID 175 (Q): CB 33.200 33.200 33.188 0.012 RESID 175 (Q): H 8.379 8.379 9.139 -0.760 RESID 176 (A): N 122.060 122.060 124.615 -2.555 RESID 176 (A): HA 4.656 4.656 4.774 -0.118 RESID 176 (A): C 174.200 174.200 174.407 -0.207 RESID 176 (A): CA 51.710 51.710 51.597 0.112 RESID 176 (A): CB 24.360 24.360 22.837 1.522 RESID 176 (A): H 8.749 8.749 8.936 -0.187 RESID 177 (R): N 119.960 119.960 121.401 -1.441 RESID 177 (R): HA 5.534 5.534 4.424 1.110 RESID 177 (R): C 176.370 176.370 174.582 1.788 RESID 177 (R): CA 54.660 54.660 55.028 -0.368 RESID 177 (R): CB 32.610 32.610 31.398 1.212 RESID 177 (R): H 7.795 7.795 8.068 -0.273 RESID 178 (Y): N 121.900 121.900 121.295 0.605 RESID 178 (Y): HA 4.692 4.692 4.788 -0.096 RESID 178 (Y): C 173.740 173.740 176.215 -2.475 RESID 178 (Y): CA 58.260 58.260 54.977 3.283 RESID 178 (Y): CB 37.850 37.850 41.664 -3.814 RESID 178 (Y): H 8.574 8.574 8.629 -0.055 RESID 179 (T): N 116.560 116.560 115.824 0.736 RESID 179 (T): HA 3.723 3.723 4.316 -0.593 RESID 179 (T): C 173.170 173.170 173.901 -0.731 RESID 179 (T): CA 63.770 63.770 61.575 2.195 RESID 179 (T): CB 70.610 70.610 68.325 2.285 RESID 179 (T): H 8.254 8.254 8.499 -0.245 RESID 180 (D): N 125.790 125.790 125.151 0.639 RESID 180 (D): HA 4.296 4.296 4.546 -0.250 RESID 180 (D): C 175.690 175.690 176.999 -1.309 RESID 180 (D): CA 51.910 51.910 52.904 -0.994 RESID 180 (D): CB 41.980 41.980 42.686 -0.706 RESID 180 (D): H 8.175 8.175 7.885 0.290 RESID 181 (P): HA 4.337 4.337 4.378 -0.041 RESID 181 (P): C 177.880 177.880 176.787 1.093 RESID 181 (P): CA 64.490 64.490 64.366 0.124 RESID 181 (P): CB 32.220 32.220 32.089 0.132 RESID 182 (N): N 117.380 117.380 114.162 3.218 RESID 182 (N): HA 4.651 4.651 4.613 0.038 RESID 182 (N): C 175.950 175.950 175.211 0.739 RESID 182 (N): CA 54.590 54.590 53.646 0.944 RESID 182 (N): CB 39.030 39.030 38.820 0.210 RESID 182 (N): H 8.539 8.539 7.903 0.636 RESID 183 (T): N 112.320 112.320 107.955 4.365 RESID 183 (T): HA 4.313 4.313 3.952 0.361 RESID 183 (T): C 174.800 174.800 174.303 0.497 RESID 183 (T): CA 62.520 62.520 63.245 -0.725 RESID 183 (T): CB 70.020 70.020 66.848 3.172 RESID 183 (T): H 7.733 7.733 7.888 -0.155 RESID 184 (R): N 123.680 123.680 121.334 2.346 RESID 184 (R): HA 4.378 4.378 4.392 -0.014 RESID 184 (R): H 7.902 7.902 8.960 -1.058 N HA C CA CB H RESID 17 (E): -2.360 -0.009 0.408 0.651 0.237 0.071 RESID 18 (N): 1.685 0.442 1.340 0.370 1.277 -0.016 RESID 19 (L): 0.831 0.158 1.298 0.904 1.254 0.383 RESID 20 (Y): -6.538 -0.051 -0.428 0.279 -0.376 0.151 RESID 21 (F): 0.320 -0.315 0.796 1.099 -0.681 -0.425 RESID 22 (Q): -1.544 -0.372 1.654 0.972 -1.921 -0.379 RESID 23 (G): 0.027 ----- 0.094 0.195 ----- -0.761 RESID 26 (L): ----- -0.527 0.396 1.465 0.733 ----- RESID 27 (R): 7.175 -0.110 -0.855 0.267 -0.528 -0.324 RESID 28 (V): 7.241 0.036 1.271 0.398 1.245 0.239 RESID 29 (R): -2.915 -0.166 0.279 -0.055 0.275 -0.387 RESID 30 (A): -5.001 0.294 -0.155 0.542 1.704 -0.410 RESID 31 (S): -0.254 -0.123 0.014 0.314 0.571 -0.032 RESID 32 (I): 0.731 0.484 0.723 -0.353 -0.211 -0.324 RESID 33 (T): 1.832 -0.302 -0.187 0.383 0.145 0.630 RESID 34 (I): 0.731 -0.388 1.450 1.792 -0.084 -0.458 RESID 35 (S): 0.048 0.056 0.701 -0.035 1.476 0.300 RESID 36 (P): ----- ----- -0.588 0.528 -0.108 ----- RESID 37 (D): -1.512 0.086 -2.435 0.006 -0.559 -0.081 RESID 38 (D): 0.408 -0.324 -1.473 0.213 -3.220 0.329 RESID 39 (L): -6.435 -0.205 3.122 -1.105 1.198 -0.230 RESID 40 (V): -5.805 0.110 0.253 1.054 0.851 0.730 RESID 41 (S): 1.227 0.302 -1.016 -0.443 0.803 -0.194 RESID 42 (G): 1.635 ----- -0.043 1.551 ----- -0.287 RESID 43 (E): -0.218 0.056 0.326 -0.339 0.824 -0.337 RESID 44 (I): -1.059 0.387 -0.336 -0.468 3.086 0.186 RESID 45 (I): -2.093 -0.282 0.119 1.151 2.116 -0.117 RESID 46 (A): -2.365 0.141 -1.715 0.694 0.188 -0.514 RESID 47 (A): -1.389 0.422 -1.287 0.498 2.534 0.015 RESID 48 (A): -4.581 0.701 -1.407 1.055 1.542 0.722 RESID 53 (S): ----- ----- 0.215 0.902 0.460 ----- RESID 54 (K): 0.098 0.155 -0.253 -1.272 0.618 0.187 RESID 55 (D): 1.681 0.027 -0.093 0.251 1.857 0.116 RESID 56 (T): 0.656 -0.139 2.654 0.535 -0.523 0.504 RESID 57 (G): 0.257 ----- -0.644 0.871 ----- 0.860 RESID 58 (P): ----- -0.102 -1.160 0.271 0.556 ----- RESID 59 (A): -0.533 -0.027 0.658 -0.038 1.107 0.310 RESID 60 (L): 0.355 0.340 -1.157 -1.229 -0.543 0.078 RESID 61 (D): -5.447 -0.210 1.437 0.124 -0.150 -0.780 RESID 62 (G): 0.474 ----- -0.131 0.419 ----- 0.349 RESID 63 (D): -5.381 -0.248 1.653 1.794 -0.573 -0.221 RESID 64 (V): -5.001 -0.130 1.390 -0.777 1.561 0.188 RESID 65 (P): ----- 0.126 ----- ----- ----- ----- RESID 66 (F): 0.140 0.314 ----- ----- ----- -1.772 RESID 67 (S): -1.482 0.021 -1.038 1.553 ----- -0.327 RESID 68 (Q): 2.353 0.123 0.413 0.438 -0.648 0.653 RESID 69 (K): 1.425 -0.008 0.444 1.777 -0.308 0.109 RESID 70 (V): -3.000 0.172 -0.556 0.958 1.766 -0.149 RESID 71 (A): -4.109 0.188 1.125 0.705 0.904 -0.299 RESID 72 (V): 1.695 0.250 -0.023 0.313 1.300 0.436 RESID 73 (S): -0.677 0.072 0.691 0.476 0.312 0.323 RESID 74 (N): -0.159 0.025 -0.333 1.824 0.246 0.200 RESID 75 (Y): 2.653 -0.242 -0.604 -0.627 1.971 -0.634 RESID 76 (D): -0.890 -0.168 0.377 0.246 -0.277 -0.165 RESID 77 (S): -2.366 -0.125 1.391 0.522 1.085 -0.538 RESID 78 (D): -0.866 -0.142 -1.447 0.436 0.212 -0.127 RESID 79 (G): 1.296 ----- -0.313 0.349 ----- -0.034 RESID 80 (Y): -1.888 -0.500 0.109 -0.423 0.395 0.230 RESID 81 (V): -0.363 -0.343 0.543 -0.046 0.737 -0.037 RESID 82 (G): -2.865 ----- 1.633 1.142 ----- -0.749 RESID 83 (S): 6.795 0.171 -2.940 1.262 0.908 0.499 RESID 84 (Q): 2.659 -0.169 -0.725 -0.585 -0.186 -0.101 RESID 85 (A): -2.279 0.579 0.591 -0.471 2.348 0.303 RESID 86 (V): -6.341 0.099 0.608 -0.802 1.809 -0.233 RESID 87 (F): -3.141 0.318 0.466 -0.483 -0.409 -0.597 RESID 88 (S): -2.534 0.190 -1.112 -0.034 -0.125 -0.495 RESID 89 (D): 0.110 -0.295 0.915 0.410 -1.516 -0.231 RESID 90 (L): 3.674 -0.473 0.701 2.024 -1.698 1.355 RESID 91 (T): -4.260 -0.558 0.497 0.549 0.020 -0.145 RESID 92 (F): -5.236 0.251 2.299 -3.953 -3.255 0.526 RESID 93 (A): -0.448 0.188 1.219 -0.285 0.889 -0.891 RESID 94 (E): 0.640 -0.154 -0.721 0.746 0.988 -0.269 RESID 95 (L): -4.211 -0.168 1.933 0.018 ----- -0.224 RESID 96 (P): ----- ----- 1.467 0.414 0.346 ----- RESID 97 (Q): -3.731 0.088 -0.514 -1.231 0.155 0.075 RESID 98 (L): 4.702 -0.542 0.370 0.580 1.154 -0.178 RESID 99 (A): -4.470 -0.209 -2.592 0.032 0.403 -0.305 RESID 100 (N): -5.177 0.019 -1.061 -2.169 0.475 -0.422 RESID 101 (M): -2.448 -0.275 -2.763 0.329 2.834 0.208 RESID 102 (N): -3.425 0.405 -2.923 -2.732 4.449 -0.644 RESID 103 (S): ----- ----- -0.189 -0.438 0.725 ----- RESID 104 (D): -0.193 0.323 -0.683 -0.053 0.371 0.878 RESID 105 (A): 1.659 -0.110 -1.411 -0.504 -0.919 0.280 RESID 106 (A): 1.148 -0.532 1.028 2.203 -1.819 -0.236 RESID 107 (G): -0.343 ----- 1.101 0.519 ----- 0.161 RESID 108 (V): 6.536 -0.100 0.320 2.818 -0.775 0.516 RESID 109 (N): 3.322 0.034 -0.797 0.821 1.578 0.020 RESID 110 (L): -1.867 -0.040 -3.151 0.592 0.418 -0.678 RESID 111 (S): -2.885 -0.016 -0.240 -0.119 1.809 -0.498 RESID 112 (L): -2.586 -0.043 -0.556 -0.653 1.458 -0.128 RESID 113 (R): -6.621 -0.192 -0.984 0.232 0.061 -0.708 RESID 114 (R): 0.882 0.891 0.430 -0.817 1.400 0.344 RESID 115 (N): 1.329 0.057 0.395 -0.103 0.383 0.414 RESID 116 (G): 2.421 ----- ----- ----- ----- 0.625 RESID 117 (N): 2.514 -0.338 -2.753 0.084 -1.371 0.489 RESID 118 (I): 3.344 0.307 1.074 -0.013 0.132 -0.272 RESID 119 (V): 4.589 0.242 -0.441 1.600 0.248 0.193 RESID 120 (I): 3.432 -0.286 1.289 1.649 1.742 -0.237 RESID 121 (L): 3.425 -0.191 1.139 0.753 -0.237 0.232 RESID 122 (E): 4.317 -0.188 0.632 1.115 -0.295 -0.545 RESID 123 (G): 4.161 ----- 0.189 0.115 ----- 0.076 RESID 124 (R): 2.711 0.142 -0.351 0.557 -0.300 -0.071 RESID 125 (A): -1.726 -0.009 -0.454 0.204 -0.327 -0.367 RESID 126 (D): -1.461 -0.414 0.092 0.659 -2.282 0.054 RESID 127 (L): 3.796 -0.100 1.176 1.693 -0.342 -1.270 RESID 128 (T): 2.458 -0.749 -0.088 1.306 0.844 0.301 RESID 129 (S): -2.875 0.038 -0.542 -1.143 0.393 0.453 RESID 130 (V): -0.918 0.046 -0.507 -0.149 0.448 0.129 RESID 133 (P): ----- ----- 0.736 0.454 -0.098 ----- RESID 134 (D): -0.374 0.248 0.508 -0.454 1.551 0.021 RESID 135 (A): 2.089 -0.903 0.012 3.666 -1.050 0.217 RESID 136 (D): 2.968 -0.296 -1.313 -0.222 -2.022 -0.008 RESID 137 (V): -0.223 0.251 -0.122 -0.231 -0.444 0.080 RESID 138 (E): -0.679 0.039 -0.939 0.565 2.878 -0.897 RESID 139 (L): -1.523 0.178 -0.440 0.000 1.472 -0.357 RESID 140 (T): -0.142 0.163 0.312 1.006 -0.331 -0.410 RESID 141 (V): -0.598 -0.536 -1.317 1.017 0.408 0.365 RESID 142 (A): -0.421 0.460 0.564 0.715 0.029 -0.343 RESID 143 (F): 2.220 -0.776 1.078 2.536 0.140 0.646 RESID 144 (P): ----- 0.154 -1.196 0.498 0.977 ----- RESID 145 (A): -1.769 -0.210 -1.931 -1.160 2.541 -0.924 RESID 146 (A): -3.567 -1.237 2.458 0.755 -2.621 -0.130 RESID 147 (V): -2.349 -0.271 1.772 0.687 -1.005 -0.833 RESID 148 (T): 1.010 -0.297 0.356 0.157 -1.529 0.484 RESID 149 (S): -2.762 -0.184 0.380 -1.005 -0.823 -0.931 RESID 150 (T): -0.001 0.518 -2.310 -0.072 -2.442 0.054 RESID 151 (N): -2.340 0.128 2.679 0.745 -0.369 -0.661 RESID 152 (G): 1.720 ----- -0.579 -2.906 ----- 1.037 RESID 153 (D): -3.708 -0.248 0.551 1.161 -0.059 0.083 RESID 154 (R): 0.769 0.499 0.688 -0.071 -0.689 0.056 RESID 155 (I): 2.857 -0.015 0.151 1.523 -0.047 -0.438 RESID 156 (E): 1.900 -0.049 -0.114 1.186 1.266 0.358 RESID 157 (P): ----- -0.276 1.515 2.069 -0.590 ----- RESID 158 (E): -2.202 -0.160 0.555 1.362 -0.179 -0.115 RESID 159 (V): -1.529 0.683 0.287 1.053 0.735 0.114 RESID 160 (V): -2.549 0.674 -0.485 -1.299 -0.237 0.236 RESID 161 (Q): 1.989 0.397 0.484 0.114 3.200 0.385 RESID 162 (W): -0.108 -0.121 -0.357 3.393 1.230 0.218 RESID 163 (K): -0.888 -0.149 0.823 -0.197 0.005 -0.118 RESID 164 (L): -0.253 -0.221 0.526 1.593 -1.806 -0.643 RESID 165 (K): 2.971 -0.336 0.086 1.678 -0.456 -0.228 RESID 166 (P): ----- -0.111 -1.434 0.636 0.562 ----- RESID 167 (G): -1.221 ----- -0.648 0.342 ----- -1.093 RESID 168 (V): -7.118 0.131 1.758 -0.844 2.125 -0.392 RESID 169 (V): 4.356 0.034 1.920 2.887 -2.389 0.472 RESID 170 (S): 1.967 0.043 -0.012 1.726 0.456 -0.225 RESID 171 (T): -0.366 0.081 -0.205 0.213 1.235 0.121 RESID 172 (M): -0.549 -0.399 0.169 1.338 0.141 -0.480 RESID 173 (S): -1.635 0.188 1.997 -0.457 -1.633 -0.107 RESID 174 (A): 2.630 0.240 -0.588 0.625 0.660 -0.209 RESID 175 (Q): -5.288 0.185 -0.566 0.108 0.012 -0.760 RESID 176 (A): -2.555 -0.118 -0.207 0.112 1.522 -0.187 RESID 177 (R): -1.441 1.110 1.788 -0.368 1.212 -0.273 RESID 178 (Y): 0.605 -0.096 -2.475 3.283 -3.814 -0.055 RESID 179 (T): 0.736 -0.593 -0.731 2.195 2.285 -0.245 RESID 180 (D): 0.639 -0.250 -1.309 -0.994 -0.706 0.290 RESID 181 (P): ----- -0.041 1.093 0.124 0.132 ----- RESID 182 (N): 3.218 0.038 0.739 0.944 0.210 0.636 RESID 183 (T): 4.365 0.361 0.497 -0.725 3.172 -0.155 RESID 184 (R): 2.346 -0.014 ----- ----- ----- -1.058 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 149 Average Difference: 0.327 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 167 Average Difference: 0.014 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 157 Average Difference: -0.051 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 157 Average Difference: -0.409 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 145 Average Difference: -0.313 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 149 Average Difference: 0.074 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 124.138 -3.688 RESID 16 (R): HA 4.257 4.257 4.384 -0.127 RESID 16 (R): C 176.490 176.490 176.356 0.134 RESID 16 (R): CA 56.460 56.460 55.962 0.498 RESID 16 (R): CB 30.980 30.980 28.850 2.130 RESID 16 (R): H 8.246 8.246 8.283 -0.037 RESID 17 (E): N 121.190 121.190 122.926 -1.736 RESID 17 (E): HA 4.178 4.178 3.957 0.221 RESID 17 (E): C 176.230 176.230 174.501 1.729 RESID 17 (E): CA 57.270 57.270 57.423 -0.153 RESID 17 (E): CB 30.180 30.180 30.200 -0.020 RESID 17 (E): H 8.598 8.598 8.507 0.091 RESID 18 (N): N 119.050 119.050 118.719 0.331 RESID 18 (N): HA 4.613 4.613 4.972 -0.359 RESID 18 (N): C 174.970 174.970 174.762 0.208 RESID 18 (N): CA 53.410 53.410 52.480 0.930 RESID 18 (N): CB 39.000 39.000 39.041 -0.041 RESID 18 (N): H 8.347 8.347 8.475 -0.128 RESID 19 (L): N 122.080 122.080 126.948 -4.868 RESID 19 (L): HA 4.180 4.180 4.568 -0.388 RESID 19 (L): C 176.930 176.930 177.012 -0.082 RESID 19 (L): CA 55.570 55.570 53.857 1.713 RESID 19 (L): CB 42.620 42.620 39.284 3.336 RESID 19 (L): H 8.022 8.022 8.753 -0.731 RESID 20 (Y): N 119.750 119.750 123.989 -4.239 RESID 20 (Y): HA 4.490 4.490 4.075 0.415 RESID 20 (Y): C 175.560 175.560 174.353 1.207 RESID 20 (Y): CA 57.950 57.950 59.360 -1.410 RESID 20 (Y): CB 38.850 38.850 37.905 0.945 RESID 20 (Y): H 8.005 8.005 7.860 0.145 RESID 21 (F): N 121.300 121.300 119.133 2.167 RESID 21 (F): HA 4.537 4.537 4.046 0.491 RESID 21 (F): C 175.350 175.350 174.840 0.510 RESID 21 (F): CA 58.210 58.210 58.044 0.166 RESID 21 (F): CB 39.940 39.940 38.318 1.622 RESID 21 (F): H 8.118 8.118 7.194 0.924 RESID 22 (Q): N 122.100 122.100 121.473 0.627 RESID 22 (Q): HA 4.257 4.257 4.436 -0.179 RESID 22 (Q): C 175.760 175.760 175.248 0.512 RESID 22 (Q): CA 56.020 56.020 55.166 0.854 RESID 22 (Q): CB 29.750 29.750 27.634 2.116 RESID 22 (Q): H 8.202 8.202 8.408 -0.206 RESID 23 (G): N 108.260 108.260 108.386 -0.126 RESID 23 (G): C 173.340 173.340 173.782 -0.442 RESID 23 (G): CA 45.340 45.340 44.925 0.415 RESID 23 (G): H 7.529 7.529 7.694 -0.165 RESID 26 (L): HA 4.882 4.882 4.321 0.561 RESID 26 (L): C 175.590 175.590 174.294 1.296 RESID 26 (L): CA 55.430 55.430 55.181 0.249 RESID 26 (L): CB 46.040 46.040 41.973 4.067 RESID 27 (R): N 127.470 127.470 124.578 2.892 RESID 27 (R): HA 5.102 5.102 5.463 -0.361 RESID 27 (R): C 173.540 173.540 175.001 -1.461 RESID 27 (R): CA 55.200 55.200 54.293 0.907 RESID 27 (R): CB 34.210 34.210 33.530 0.680 RESID 27 (R): H 9.050 9.050 9.029 0.021 RESID 28 (V): N 126.200 126.200 124.706 1.494 RESID 28 (V): HA 5.181 5.181 4.938 0.243 RESID 28 (V): C 175.070 175.070 174.953 0.117 RESID 28 (V): CA 60.420 60.420 61.501 -1.081 RESID 28 (V): CB 34.950 34.950 33.054 1.896 RESID 28 (V): H 9.256 9.256 9.072 0.184 RESID 29 (R): N 125.660 125.660 127.532 -1.872 RESID 29 (R): HA 5.261 5.261 5.225 0.036 RESID 29 (R): C 174.450 174.450 174.608 -0.158 RESID 29 (R): CA 54.090 54.090 54.218 -0.128 RESID 29 (R): CB 34.140 34.140 32.611 1.530 RESID 29 (R): H 8.896 8.896 9.244 -0.348 RESID 30 (A): N 126.340 126.340 129.035 -2.695 RESID 30 (A): HA 5.469 5.469 5.254 0.215 RESID 30 (A): C 175.320 175.320 175.448 -0.128 RESID 30 (A): CA 50.510 50.510 50.184 0.326 RESID 30 (A): CB 22.710 22.710 22.133 0.577 RESID 30 (A): H 8.904 8.904 9.329 -0.425 RESID 31 (S): N 119.770 119.770 120.095 -0.325 RESID 31 (S): HA 5.623 5.623 5.730 -0.107 RESID 31 (S): C 173.740 173.740 172.973 0.767 RESID 31 (S): CA 56.240 56.240 56.404 -0.164 RESID 31 (S): CB 64.840 64.840 64.822 0.018 RESID 31 (S): H 8.985 8.985 9.170 -0.185 RESID 32 (I): N 121.310 121.310 123.379 -2.069 RESID 32 (I): HA 5.247 5.247 4.726 0.521 RESID 32 (I): C 174.970 174.970 173.845 1.125 RESID 32 (I): CA 59.510 59.510 59.520 -0.011 RESID 32 (I): CB 41.850 41.850 41.929 -0.079 RESID 32 (I): H 8.936 8.936 9.310 -0.374 RESID 33 (T): N 122.930 122.930 121.197 1.733 RESID 33 (T): HA 4.881 4.881 5.378 -0.497 RESID 33 (T): C 172.590 172.590 172.895 -0.305 RESID 33 (T): CA 61.930 61.930 61.781 0.149 RESID 33 (T): CB 71.130 71.130 70.893 0.237 RESID 33 (T): H 9.679 9.679 9.130 0.549 RESID 34 (I): N 128.720 128.720 129.097 -0.377 RESID 34 (I): HA 4.615 4.615 4.897 -0.282 RESID 34 (I): C 175.170 175.170 174.151 1.019 RESID 34 (I): CA 60.680 60.680 58.848 1.832 RESID 34 (I): CB 40.430 40.430 40.094 0.336 RESID 34 (I): H 8.644 8.644 9.144 -0.500 RESID 35 (S): N 125.340 125.340 125.582 -0.242 RESID 35 (S): HA 4.897 4.897 4.655 0.242 RESID 35 (S): C 173.700 173.700 173.366 0.334 RESID 35 (S): CA 56.370 56.370 57.457 -1.087 RESID 35 (S): CB 64.510 64.510 62.439 2.071 RESID 35 (S): H 9.413 9.413 8.930 0.483 RESID 36 (P): C 175.420 175.420 176.903 -1.483 RESID 36 (P): CA 64.680 64.680 64.499 0.182 RESID 36 (P): CB 31.770 31.770 31.695 0.075 RESID 37 (D): N 114.040 114.040 117.069 -3.029 RESID 37 (D): HA 4.642 4.642 4.565 0.077 RESID 37 (D): C 173.770 173.770 175.814 -2.044 RESID 37 (D): CA 53.490 53.490 54.903 -1.413 RESID 37 (D): CB 40.490 40.490 40.580 -0.090 RESID 37 (D): H 7.679 7.679 8.325 -0.646 RESID 38 (D): N 116.030 116.030 116.557 -0.527 RESID 38 (D): HA 3.969 3.969 4.243 -0.274 RESID 38 (D): C 172.640 172.640 174.109 -1.469 RESID 38 (D): CA 55.550 55.550 55.148 0.402 RESID 38 (D): CB 36.360 36.360 39.948 -3.588 RESID 38 (D): H 8.368 8.368 7.961 0.407 RESID 39 (L): N 113.820 113.820 119.037 -5.217 RESID 39 (L): HA 5.232 5.232 5.515 -0.283 RESID 39 (L): C 177.910 177.910 174.698 3.212 RESID 39 (L): CA 52.750 52.750 53.432 -0.682 RESID 39 (L): CB 45.250 45.250 44.355 0.895 RESID 39 (L): H 7.086 7.086 7.238 -0.152 RESID 40 (V): N 122.460 122.460 128.262 -5.802 RESID 40 (V): HA 5.035 5.035 5.024 0.011 RESID 40 (V): C 175.160 175.160 175.214 -0.054 RESID 40 (V): CA 62.090 62.090 61.219 0.871 RESID 40 (V): CB 34.410 34.410 34.028 0.382 RESID 40 (V): H 10.020 10.020 9.169 0.851 RESID 41 (S): N 121.400 121.400 119.252 2.148 RESID 41 (S): HA 5.077 5.077 4.717 0.360 RESID 41 (S): C 171.710 171.710 172.740 -1.030 RESID 41 (S): CA 56.500 56.500 56.557 -0.057 RESID 41 (S): CB 66.850 66.850 66.454 0.396 RESID 41 (S): H 8.858 8.858 9.121 -0.263 RESID 42 (G): N 108.790 108.790 106.175 2.615 RESID 42 (G): C 170.990 170.990 170.919 0.071 RESID 42 (G): CA 47.100 47.100 45.480 1.621 RESID 42 (G): H 7.738 7.738 8.041 -0.303 RESID 43 (E): N 117.740 117.740 118.364 -0.624 RESID 43 (E): HA 5.418 5.418 5.309 0.109 RESID 43 (E): C 175.080 175.080 174.843 0.237 RESID 43 (E): CA 54.470 54.470 54.547 -0.077 RESID 43 (E): CB 34.550 34.550 33.736 0.814 RESID 43 (E): H 8.506 8.506 8.875 -0.369 RESID 44 (I): N 122.500 122.500 123.707 -1.207 RESID 44 (I): HA 5.020 5.020 4.443 0.577 RESID 44 (I): C 174.100 174.100 174.218 -0.118 RESID 44 (I): CA 59.930 59.930 60.417 -0.487 RESID 44 (I): CB 43.270 43.270 40.484 2.786 RESID 44 (I): H 9.355 9.355 9.231 0.124 RESID 45 (I): N 126.970 126.970 128.947 -1.977 RESID 45 (I): HA 4.211 4.211 4.530 -0.319 RESID 45 (I): C 173.920 173.920 173.804 0.116 RESID 45 (I): CA 60.690 60.690 59.506 1.184 RESID 45 (I): CB 41.580 41.580 39.786 1.794 RESID 45 (I): H 9.053 9.053 8.963 0.090 RESID 46 (A): N 128.540 128.540 130.900 -2.360 RESID 46 (A): HA 4.950 4.950 4.817 0.133 RESID 46 (A): C 173.270 173.270 175.013 -1.743 RESID 46 (A): CA 50.840 50.840 50.063 0.777 RESID 46 (A): CB 21.020 21.020 20.687 0.333 RESID 46 (A): H 8.611 8.611 9.183 -0.572 RESID 47 (A): N 124.920 124.920 126.539 -1.619 RESID 47 (A): HA 5.210 5.210 4.807 0.403 RESID 47 (A): C 173.720 173.720 175.179 -1.459 RESID 47 (A): CA 51.160 51.160 50.525 0.635 RESID 47 (A): CB 24.340 24.340 21.957 2.383 RESID 47 (A): H 9.068 9.068 8.888 0.180 RESID 48 (A): N 120.770 120.770 126.236 -5.466 RESID 48 (A): HA 5.609 5.609 5.152 0.457 RESID 48 (A): C 173.850 173.850 175.094 -1.244 RESID 48 (A): CA 51.160 51.160 49.721 1.439 RESID 48 (A): CB 23.920 23.920 21.586 2.334 RESID 48 (A): H 9.460 9.460 8.816 0.644 RESID 53 (S): C 174.960 174.960 175.053 -0.093 RESID 53 (S): CA 61.450 61.450 60.703 0.747 RESID 53 (S): CB 63.490 63.490 63.154 0.336 RESID 54 (K): N 120.010 120.010 119.549 0.461 RESID 54 (K): HA 4.434 4.434 4.371 0.063 RESID 54 (K): C 176.020 176.020 175.975 0.045 RESID 54 (K): CA 55.670 55.670 56.600 -0.930 RESID 54 (K): CB 32.790 32.790 32.557 0.233 RESID 54 (K): H 8.065 8.065 7.950 0.115 RESID 55 (D): N 121.500 121.500 122.659 -1.159 RESID 55 (D): HA 4.570 4.570 4.608 -0.038 RESID 55 (D): C 176.210 176.210 176.223 -0.013 RESID 55 (D): CA 54.590 54.590 55.294 -0.704 RESID 55 (D): CB 42.120 42.120 39.621 2.499 RESID 55 (D): H 7.342 7.342 7.565 -0.223 RESID 56 (T): N 115.620 115.620 114.539 1.081 RESID 56 (T): HA 4.351 4.351 4.540 -0.189 RESID 56 (T): C 175.850 175.850 174.502 1.348 RESID 56 (T): CA 61.770 61.770 61.606 0.164 RESID 56 (T): CB 69.370 69.370 70.696 -1.326 RESID 56 (T): H 8.279 8.279 7.894 0.385 RESID 57 (G): N 109.740 109.740 111.117 -1.377 RESID 57 (G): C 171.580 171.580 172.082 -0.502 RESID 57 (G): CA 45.570 45.570 44.941 0.629 RESID 57 (G): H 8.392 8.392 7.903 0.489 RESID 58 (P): HA 4.242 4.242 4.612 -0.370 RESID 58 (P): C 175.250 175.250 175.634 -0.384 RESID 58 (P): CA 63.580 63.580 62.500 1.080 RESID 58 (P): CB 32.650 32.650 32.942 -0.292 RESID 59 (A): N 125.720 125.720 123.327 2.393 RESID 59 (A): HA 4.551 4.551 4.753 -0.202 RESID 59 (A): C 177.290 177.290 176.454 0.836 RESID 59 (A): CA 50.910 50.910 50.911 -0.001 RESID 59 (A): CB 21.770 21.770 21.399 0.371 RESID 59 (A): H 8.519 8.519 8.184 0.335 RESID 60 (L): N 121.740 121.740 121.311 0.429 RESID 60 (L): HA 4.784 4.784 4.526 0.258 RESID 60 (L): C 175.420 175.420 176.382 -0.962 RESID 60 (L): CA 53.280 53.280 54.218 -0.938 RESID 60 (L): CB 42.590 42.590 43.620 -1.030 RESID 60 (L): H 8.363 8.363 8.174 0.189 RESID 61 (D): N 117.480 117.480 122.914 -5.434 RESID 61 (D): HA 4.559 4.559 4.713 -0.154 RESID 61 (D): C 177.190 177.190 175.806 1.384 RESID 61 (D): CA 53.890 53.890 54.264 -0.374 RESID 61 (D): CB 41.170 41.170 40.476 0.694 RESID 61 (D): H 7.758 7.758 8.623 -0.865 RESID 62 (G): N 109.820 109.820 108.905 0.915 RESID 62 (G): C 173.360 173.360 172.437 0.923 RESID 62 (G): CA 45.130 45.130 44.624 0.506 RESID 62 (G): H 8.656 8.656 7.804 0.852 RESID 63 (D): N 121.160 121.160 122.065 -0.905 RESID 63 (D): HA 4.502 4.502 5.034 -0.532 RESID 63 (D): C 176.020 176.020 175.877 0.143 RESID 63 (D): CA 55.100 55.100 53.071 2.029 RESID 63 (D): CB 41.720 41.720 41.165 0.555 RESID 63 (D): H 8.099 8.099 7.974 0.125 RESID 64 (V): N 114.530 114.530 122.115 -7.585 RESID 64 (V): HA 4.441 4.441 4.611 -0.170 RESID 64 (V): C 175.410 175.410 175.094 0.316 RESID 64 (V): CA 57.510 57.510 57.705 -0.195 RESID 64 (V): CB 33.800 33.800 32.611 1.189 RESID 64 (V): H 7.721 7.721 8.380 -0.659 RESID 65 (P): HA 4.475 4.475 4.272 0.203 RESID 66 (F): N 113.770 113.770 112.526 1.244 RESID 66 (F): HA 5.285 5.285 4.984 0.301 RESID 66 (F): H 5.717 5.717 7.346 -1.629 RESID 67 (S): N 116.550 116.550 118.225 -1.675 RESID 67 (S): HA 4.037 4.037 3.984 0.053 RESID 67 (S): C 175.300 175.300 176.419 -1.119 RESID 67 (S): CA 63.030 63.030 62.516 0.514 RESID 67 (S): H 7.521 7.521 7.919 -0.398 RESID 68 (Q): N 120.360 120.360 117.688 2.672 RESID 68 (Q): HA 4.421 4.421 4.271 0.150 RESID 68 (Q): C 177.110 177.110 176.555 0.555 RESID 68 (Q): CA 58.130 58.130 57.807 0.323 RESID 68 (Q): CB 27.340 27.340 27.946 -0.606 RESID 68 (Q): H 9.197 9.197 8.556 0.641 RESID 69 (K): N 118.620 118.620 116.884 1.736 RESID 69 (K): HA 4.598 4.598 4.623 -0.025 RESID 69 (K): C 175.180 175.180 174.838 0.342 RESID 69 (K): CA 57.480 57.480 55.218 2.262 RESID 69 (K): CB 34.170 34.170 34.433 -0.263 RESID 69 (K): H 8.465 8.465 8.349 0.116 RESID 70 (V): N 117.230 117.230 120.467 -3.237 RESID 70 (V): HA 4.979 4.979 4.638 0.341 RESID 70 (V): C 173.500 173.500 174.064 -0.564 RESID 70 (V): CA 60.820 60.820 60.126 0.694 RESID 70 (V): CB 35.320 35.320 34.196 1.124 RESID 70 (V): H 7.585 7.585 7.597 -0.012 RESID 71 (A): N 129.280 129.280 133.655 -4.375 RESID 71 (A): HA 4.936 4.936 4.720 0.216 RESID 71 (A): C 177.020 177.020 175.644 1.376 RESID 71 (A): CA 51.320 51.320 50.810 0.510 RESID 71 (A): CB 21.190 21.190 19.500 1.690 RESID 71 (A): H 9.009 9.009 9.237 -0.228 RESID 72 (V): N 127.330 127.330 125.657 1.673 RESID 72 (V): HA 5.163 5.163 5.266 -0.102 RESID 72 (V): C 175.860 175.860 175.112 0.748 RESID 72 (V): CA 61.880 61.880 60.657 1.223 RESID 72 (V): CB 33.630 33.630 34.095 -0.465 RESID 72 (V): H 9.082 9.082 8.267 0.815 RESID 73 (S): N 122.040 122.040 123.826 -1.786 RESID 73 (S): HA 4.951 4.951 4.734 0.217 RESID 73 (S): C 173.460 173.460 172.046 1.414 RESID 73 (S): CA 57.220 57.220 56.971 0.249 RESID 73 (S): CB 66.700 66.700 66.357 0.343 RESID 73 (S): H 9.520 9.520 9.184 0.336 RESID 74 (N): N 119.030 119.030 120.393 -1.363 RESID 74 (N): HA 5.005 5.005 4.961 0.044 RESID 74 (N): C 174.040 174.040 174.733 -0.693 RESID 74 (N): CA 54.590 54.590 53.325 1.265 RESID 74 (N): CB 39.580 39.580 39.131 0.449 RESID 74 (N): H 8.713 8.713 8.547 0.166 RESID 75 (Y): N 124.580 124.580 128.154 -3.574 RESID 75 (Y): HA 4.582 4.582 4.635 -0.053 RESID 75 (Y): C 173.570 173.570 173.623 -0.053 RESID 75 (Y): CA 57.480 57.480 57.106 0.374 RESID 75 (Y): CB 42.490 42.490 40.684 1.806 RESID 75 (Y): H 8.409 8.409 9.155 -0.746 RESID 76 (D): N 128.860 128.860 126.846 2.014 RESID 76 (D): HA 5.093 5.093 5.363 -0.270 RESID 76 (D): C 174.750 174.750 174.722 0.028 RESID 76 (D): CA 53.420 53.420 52.702 0.718 RESID 76 (D): CB 41.880 41.880 42.142 -0.262 RESID 76 (D): H 8.057 8.057 8.187 -0.130 RESID 77 (S): N 117.800 117.800 118.309 -0.509 RESID 77 (S): HA 4.373 4.373 4.441 -0.068 RESID 77 (S): C 174.680 174.680 173.177 1.503 RESID 77 (S): CA 58.980 58.980 58.395 0.585 RESID 77 (S): CB 65.220 65.220 64.494 0.726 RESID 77 (S): H 7.594 7.594 8.121 -0.527 RESID 78 (D): N 123.410 123.410 123.791 -0.381 RESID 78 (D): HA 4.347 4.347 4.461 -0.114 RESID 78 (D): C 174.720 174.720 175.420 -0.700 RESID 78 (D): CA 55.970 55.970 55.396 0.574 RESID 78 (D): CB 40.190 40.190 40.215 -0.025 RESID 78 (D): H 9.089 9.089 8.868 0.221 RESID 79 (G): N 105.240 105.240 101.922 3.318 RESID 79 (G): C 173.930 173.930 173.646 0.284 RESID 79 (G): CA 45.420 45.420 45.117 0.303 RESID 79 (G): H 8.631 8.631 8.055 0.576 RESID 80 (Y): N 118.850 118.850 120.279 -1.429 RESID 80 (Y): HA 4.408 4.408 5.197 -0.789 RESID 80 (Y): C 175.200 175.200 175.086 0.114 RESID 80 (Y): CA 58.260 58.260 58.020 0.240 RESID 80 (Y): CB 40.730 40.730 40.917 -0.187 RESID 80 (Y): H 8.228 8.228 8.023 0.205 RESID 81 (V): N 114.830 114.830 115.908 -1.078 RESID 81 (V): HA 5.346 5.346 5.658 -0.312 RESID 81 (V): C 175.580 175.580 175.076 0.504 RESID 81 (V): CA 59.310 59.310 59.235 0.075 RESID 81 (V): CB 35.590 35.590 34.664 0.926 RESID 81 (V): H 9.058 9.058 9.137 -0.079 RESID 82 (G): N 110.680 110.680 113.749 -3.069 RESID 82 (G): C 174.230 174.230 172.568 1.662 RESID 82 (G): CA 46.930 46.930 45.962 0.968 RESID 82 (G): H 8.439 8.439 9.145 -0.706 RESID 83 (S): N 122.560 122.560 115.956 6.604 RESID 83 (S): HA 5.473 5.473 5.577 -0.104 RESID 83 (S): C 169.920 169.920 172.879 -2.959 RESID 83 (S): CA 58.130 58.130 56.960 1.170 RESID 83 (S): CB 67.720 67.720 66.997 0.723 RESID 83 (S): H 9.289 9.289 8.726 0.563 RESID 84 (Q): N 121.660 121.660 120.145 1.515 RESID 84 (Q): HA 5.439 5.439 5.576 -0.137 RESID 84 (Q): C 173.290 173.290 174.085 -0.795 RESID 84 (Q): CA 53.350 53.350 53.514 -0.164 RESID 84 (Q): CB 32.750 32.750 32.996 -0.246 RESID 84 (Q): H 9.227 9.227 9.392 -0.165 RESID 85 (A): N 125.650 125.650 126.519 -0.869 RESID 85 (A): HA 5.647 5.647 5.137 0.510 RESID 85 (A): C 175.950 175.950 175.299 0.651 RESID 85 (A): CA 50.070 50.070 50.566 -0.496 RESID 85 (A): CB 23.150 23.150 21.421 1.729 RESID 85 (A): H 9.565 9.565 9.277 0.288 RESID 86 (V): N 120.460 120.460 126.432 -5.972 RESID 86 (V): HA 4.892 4.892 4.971 -0.079 RESID 86 (V): C 175.330 175.330 174.969 0.361 RESID 86 (V): CA 61.020 61.020 61.010 0.010 RESID 86 (V): CB 34.580 34.580 32.867 1.713 RESID 86 (V): H 8.831 8.831 9.133 -0.302 RESID 87 (F): N 122.820 122.820 126.087 -3.267 RESID 87 (F): HA 6.118 6.118 5.938 0.180 RESID 87 (F): C 174.680 174.680 174.218 0.462 RESID 87 (F): CA 54.270 54.270 54.597 -0.327 RESID 87 (F): CB 42.700 42.700 42.685 0.015 RESID 87 (F): H 8.367 8.367 9.096 -0.729 RESID 88 (S): N 114.380 114.380 114.883 -0.503 RESID 88 (S): HA 4.943 4.943 4.633 0.310 RESID 88 (S): C 172.100 172.100 173.648 -1.548 RESID 88 (S): CA 57.410 57.410 57.140 0.270 RESID 88 (S): CB 66.090 66.090 66.197 -0.107 RESID 88 (S): H 8.317 8.317 8.888 -0.571 RESID 89 (D): N 120.080 120.080 117.502 2.578 RESID 89 (D): HA 4.026 4.026 4.388 -0.362 RESID 89 (D): C 175.650 175.650 175.495 0.155 RESID 89 (D): CA 56.040 56.040 55.613 0.427 RESID 89 (D): CB 38.980 38.980 39.630 -0.650 RESID 89 (D): H 8.373 8.373 8.486 -0.113 RESID 90 (L): N 120.920 120.920 118.528 2.392 RESID 90 (L): HA 4.327 4.327 4.501 -0.174 RESID 90 (L): C 177.990 177.990 176.262 1.728 RESID 90 (L): CA 55.910 55.910 54.153 1.757 RESID 90 (L): CB 42.610 42.610 44.291 -1.681 RESID 90 (L): H 9.440 9.440 8.145 1.295 RESID 91 (T): N 110.970 110.970 113.983 -3.013 RESID 91 (T): HA 4.652 4.652 5.368 -0.716 RESID 91 (T): C 176.640 176.640 176.198 0.442 RESID 91 (T): CA 60.620 60.620 58.818 1.802 RESID 91 (T): CB 70.760 70.760 71.116 -0.356 RESID 91 (T): H 8.745 8.745 8.799 -0.054 RESID 92 (F): N 119.220 119.220 124.487 -5.267 RESID 92 (F): HA 4.320 4.320 4.135 0.185 RESID 92 (F): C 178.830 178.830 175.633 3.197 RESID 92 (F): CA 58.200 58.200 61.453 -3.253 RESID 92 (F): CB 36.020 36.020 39.337 -3.317 RESID 92 (F): H 9.378 9.378 9.676 -0.298 RESID 93 (A): N 118.700 118.700 119.985 -1.285 RESID 93 (A): HA 4.234 4.234 4.118 0.116 RESID 93 (A): C 179.900 179.900 178.665 1.235 RESID 93 (A): CA 54.270 54.270 54.256 0.014 RESID 93 (A): CB 19.170 19.170 18.483 0.687 RESID 93 (A): H 8.036 8.036 8.504 -0.468 RESID 94 (E): N 118.280 118.280 118.174 0.106 RESID 94 (E): HA 3.966 3.966 4.081 -0.115 RESID 94 (E): C 177.370 177.370 177.942 -0.572 RESID 94 (E): CA 58.000 58.000 57.248 0.752 RESID 94 (E): CB 30.250 30.250 29.004 1.246 RESID 94 (E): H 7.455 7.455 7.779 -0.324 RESID 95 (L): N 117.740 117.740 121.484 -3.744 RESID 95 (L): HA 3.840 3.840 4.021 -0.181 RESID 95 (L): C 177.290 177.290 175.339 1.951 RESID 95 (L): CA 59.900 59.900 59.798 0.102 RESID 95 (L): H 7.121 7.121 7.298 -0.177 RESID 96 (P): C 179.870 179.870 179.265 0.605 RESID 96 (P): CA 65.800 65.800 64.972 0.827 RESID 96 (P): CB 31.600 31.600 31.169 0.431 RESID 97 (Q): N 114.090 114.090 118.901 -4.811 RESID 97 (Q): HA 4.187 4.187 4.130 0.057 RESID 97 (Q): C 177.900 177.900 178.022 -0.122 RESID 97 (Q): CA 57.670 57.670 58.763 -1.093 RESID 97 (Q): CB 29.000 29.000 28.683 0.317 RESID 97 (Q): H 7.787 7.787 7.878 -0.091 RESID 98 (L): N 119.820 119.820 115.362 4.458 RESID 98 (L): HA 3.915 3.915 4.504 -0.589 RESID 98 (L): C 178.030 178.030 177.678 0.352 RESID 98 (L): CA 57.670 57.670 57.047 0.623 RESID 98 (L): CB 42.440 42.440 41.091 1.349 RESID 98 (L): H 8.086 8.086 8.192 -0.106 RESID 99 (A): N 118.210 118.210 121.466 -3.256 RESID 99 (A): HA 3.807 3.807 4.068 -0.261 RESID 99 (A): C 177.090 177.090 179.061 -1.971 RESID 99 (A): CA 54.730 54.730 54.710 0.020 RESID 99 (A): CB 18.400 18.400 18.093 0.307 RESID 99 (A): H 7.349 7.349 7.844 -0.495 RESID 100 (N): N 112.410 112.410 117.839 -5.429 RESID 100 (N): HA 4.374 4.374 4.438 -0.064 RESID 100 (N): C 176.240 176.240 177.883 -1.643 RESID 100 (N): CA 54.270 54.270 55.865 -1.595 RESID 100 (N): CB 38.620 38.620 38.001 0.619 RESID 100 (N): H 7.443 7.443 7.569 -0.126 RESID 101 (M): N 115.650 115.650 121.555 -5.905 RESID 101 (M): HA 3.738 3.738 4.045 -0.307 RESID 101 (M): C 176.070 176.070 178.007 -1.937 RESID 101 (M): CA 59.510 59.510 59.435 0.075 RESID 101 (M): CB 35.170 35.170 32.549 2.621 RESID 101 (M): H 7.733 7.733 7.991 -0.258 RESID 102 (N): N 114.600 114.600 117.094 -2.494 RESID 102 (N): HA 4.832 4.832 4.380 0.452 RESID 102 (N): C 174.870 174.870 177.115 -2.245 RESID 102 (N): CA 53.610 53.610 56.176 -2.566 RESID 102 (N): CB 42.930 42.930 38.322 4.608 RESID 102 (N): H 7.189 7.189 8.065 -0.876 RESID 103 (S): C 175.690 175.690 176.395 -0.705 RESID 103 (S): CA 61.540 61.540 62.122 -0.582 RESID 103 (S): CB 63.350 63.350 62.743 0.607 RESID 104 (D): N 121.490 121.490 120.699 0.791 RESID 104 (D): HA 4.750 4.750 4.503 0.247 RESID 104 (D): C 176.290 176.290 176.916 -0.626 RESID 104 (D): CA 56.560 56.560 56.523 0.037 RESID 104 (D): CB 41.330 41.330 40.743 0.587 RESID 104 (D): H 8.761 8.761 7.987 0.774 RESID 105 (A): N 121.330 121.330 120.186 1.144 RESID 105 (A): HA 4.352 4.352 4.457 -0.105 RESID 105 (A): C 175.950 175.950 177.548 -1.598 RESID 105 (A): CA 51.970 51.970 53.086 -1.116 RESID 105 (A): CB 18.890 18.890 19.711 -0.821 RESID 105 (A): H 7.847 7.847 7.653 0.194 RESID 106 (A): N 120.580 120.580 119.367 1.213 RESID 106 (A): HA 4.117 4.117 4.469 -0.352 RESID 106 (A): C 178.440 178.440 178.203 0.237 RESID 106 (A): CA 54.460 54.460 52.529 1.931 RESID 106 (A): CB 19.200 19.200 20.669 -1.468 RESID 106 (A): H 7.183 7.183 7.778 -0.595 RESID 107 (G): N 106.130 106.130 107.514 -1.384 RESID 107 (G): C 174.310 174.310 173.126 1.184 RESID 107 (G): CA 45.750 45.750 45.302 0.448 RESID 107 (G): H 8.554 8.554 8.594 -0.040 RESID 108 (V): N 121.330 121.330 112.255 9.075 RESID 108 (V): HA 4.525 4.525 4.998 -0.473 RESID 108 (V): C 174.360 174.360 173.498 0.862 RESID 108 (V): CA 61.740 61.740 58.721 3.019 RESID 108 (V): CB 32.950 32.950 34.878 -1.928 RESID 108 (V): H 7.806 7.806 7.226 0.580 RESID 109 (N): N 124.120 124.120 119.451 4.669 RESID 109 (N): HA 4.991 4.991 5.051 -0.060 RESID 109 (N): C 172.880 172.880 173.506 -0.626 RESID 109 (N): CA 52.830 52.830 51.937 0.894 RESID 109 (N): CB 42.690 42.690 41.923 0.767 RESID 109 (N): H 8.617 8.617 8.790 -0.173 RESID 110 (L): N 124.250 124.250 125.418 -1.168 RESID 110 (L): HA 4.768 4.768 4.443 0.325 RESID 110 (L): C 173.470 173.470 175.574 -2.104 RESID 110 (L): CA 54.990 54.990 54.317 0.673 RESID 110 (L): CB 45.600 45.600 44.315 1.285 RESID 110 (L): H 7.885 7.885 8.511 -0.626 RESID 111 (S): N 116.380 116.380 120.564 -4.184 RESID 111 (S): HA 4.711 4.711 4.775 -0.064 RESID 111 (S): C 172.350 172.350 173.068 -0.718 RESID 111 (S): CA 56.890 56.890 57.400 -0.510 RESID 111 (S): CB 66.410 66.410 64.980 1.430 RESID 111 (S): H 8.681 8.681 8.707 -0.026 RESID 112 (L): N 125.080 125.080 120.783 4.297 RESID 112 (L): HA 5.078 5.078 5.352 -0.274 RESID 112 (L): C 174.950 174.950 175.799 -0.849 RESID 112 (L): CA 53.480 53.480 53.911 -0.431 RESID 112 (L): CB 46.060 46.060 45.482 0.578 RESID 112 (L): H 8.482 8.482 8.358 0.124 RESID 113 (R): N 119.310 119.310 118.693 0.617 RESID 113 (R): HA 4.835 4.835 4.852 -0.017 RESID 113 (R): C 173.170 173.170 174.291 -1.121 RESID 113 (R): CA 54.530 54.530 54.861 -0.331 RESID 113 (R): CB 34.090 34.090 35.204 -1.114 RESID 113 (R): H 8.471 8.471 9.124 -0.653 RESID 114 (R): N 122.950 122.950 122.520 0.430 RESID 114 (R): HA 5.274 5.274 4.507 0.767 RESID 114 (R): C 175.810 175.810 175.589 0.221 RESID 114 (R): CA 54.660 54.660 55.080 -0.420 RESID 114 (R): CB 32.870 32.870 30.020 2.850 RESID 114 (R): H 8.976 8.976 8.880 0.096 RESID 115 (N): N 126.960 126.960 126.596 0.364 RESID 115 (N): HA 4.912 4.912 4.772 0.140 RESID 115 (N): C 175.230 175.230 175.479 -0.249 RESID 115 (N): CA 51.910 51.910 51.293 0.617 RESID 115 (N): CB 39.970 39.970 38.552 1.418 RESID 115 (N): H 9.446 9.446 8.818 0.628 RESID 116 (G): N 116.850 116.850 114.646 2.204 RESID 116 (G): H 9.171 9.171 8.200 0.971 RESID 117 (N): N 125.360 125.360 122.488 2.872 RESID 117 (N): HA 4.425 4.425 5.223 -0.798 RESID 117 (N): C 172.050 172.050 174.364 -2.314 RESID 117 (N): CA 53.090 53.090 52.199 0.891 RESID 117 (N): CB 38.690 38.690 40.648 -1.958 RESID 117 (N): H 8.802 8.802 8.143 0.659 RESID 118 (I): N 118.420 118.420 115.914 2.506 RESID 118 (I): HA 4.613 4.613 4.588 0.025 RESID 118 (I): C 174.560 174.560 173.438 1.122 RESID 118 (I): CA 60.160 60.160 59.737 0.423 RESID 118 (I): CB 40.180 40.180 40.994 -0.814 RESID 118 (I): H 7.661 7.661 8.027 -0.366 RESID 119 (V): N 127.270 127.270 122.968 4.302 RESID 119 (V): HA 4.778 4.778 4.755 0.023 RESID 119 (V): C 174.400 174.400 175.539 -1.139 RESID 119 (V): CA 62.130 62.130 60.628 1.502 RESID 119 (V): CB 34.290 34.290 32.793 1.497 RESID 119 (V): H 8.921 8.921 8.758 0.163 RESID 120 (I): N 125.190 125.190 123.012 2.178 RESID 120 (I): HA 4.642 4.642 4.934 -0.292 RESID 120 (I): C 174.760 174.760 173.732 1.028 RESID 120 (I): CA 61.080 61.080 59.434 1.646 RESID 120 (I): CB 42.340 42.340 40.005 2.336 RESID 120 (I): H 8.966 8.966 9.083 -0.117 RESID 121 (L): N 130.790 130.790 127.073 3.717 RESID 121 (L): HA 5.255 5.255 5.121 0.134 RESID 121 (L): C 175.620 175.620 174.293 1.327 RESID 121 (L): CA 53.870 53.870 53.475 0.395 RESID 121 (L): CB 45.380 45.380 45.747 -0.367 RESID 121 (L): H 9.469 9.469 9.239 0.230 RESID 122 (E): N 127.240 127.240 126.473 0.767 RESID 122 (E): HA 5.065 5.065 5.417 -0.352 RESID 122 (E): C 175.150 175.150 175.125 0.025 RESID 122 (E): CA 55.380 55.380 54.314 1.066 RESID 122 (E): CB 33.820 33.820 33.909 -0.089 RESID 122 (E): H 8.737 8.737 9.231 -0.494 RESID 123 (G): N 110.660 110.660 112.795 -2.135 RESID 123 (G): C 172.210 172.210 172.706 -0.496 RESID 123 (G): CA 45.360 45.360 43.794 1.566 RESID 123 (G): H 8.926 8.926 9.123 -0.197 RESID 124 (R): N 122.760 122.760 120.007 2.753 RESID 124 (R): HA 4.971 4.971 4.636 0.335 RESID 124 (R): C 173.450 173.450 173.934 -0.484 RESID 124 (R): CA 55.640 55.640 55.303 0.337 RESID 124 (R): CB 34.020 34.020 34.728 -0.708 RESID 124 (R): H 8.960 8.960 9.003 -0.043 RESID 125 (A): N 125.310 125.310 126.957 -1.647 RESID 125 (A): HA 4.802 4.802 4.689 0.113 RESID 125 (A): C 174.180 174.180 174.940 -0.760 RESID 125 (A): CA 51.060 51.060 50.483 0.577 RESID 125 (A): CB 22.120 22.120 21.474 0.646 RESID 125 (A): H 8.798 8.798 9.157 -0.359 RESID 126 (D): N 122.090 122.090 125.941 -3.851 RESID 126 (D): HA 4.685 4.685 4.905 -0.220 RESID 126 (D): C 175.550 175.550 175.082 0.468 RESID 126 (D): CA 53.550 53.550 53.254 0.296 RESID 126 (D): CB 40.850 40.850 41.855 -1.006 RESID 126 (D): H 8.538 8.538 8.064 0.474 RESID 127 (L): N 126.040 126.040 124.881 1.159 RESID 127 (L): HA 4.715 4.715 4.752 -0.037 RESID 127 (L): C 179.010 179.010 178.240 0.770 RESID 127 (L): CA 54.920 54.920 53.799 1.121 RESID 127 (L): CB 40.180 40.180 40.774 -0.594 RESID 127 (L): H 7.633 7.633 8.085 -0.452 RESID 128 (T): N 117.300 117.300 115.246 2.054 RESID 128 (T): HA 3.431 3.431 4.139 -0.708 RESID 128 (T): C 176.060 176.060 176.835 -0.775 RESID 128 (T): CA 66.910 66.910 66.176 0.734 RESID 128 (T): CB 69.320 69.320 68.618 0.702 RESID 128 (T): H 8.946 8.946 8.266 0.680 RESID 129 (S): N 114.130 114.130 117.698 -3.568 RESID 129 (S): HA 4.438 4.438 4.376 0.062 RESID 129 (S): C 173.830 173.830 174.813 -0.983 RESID 129 (S): CA 58.980 58.980 59.455 -0.475 RESID 129 (S): CB 63.840 63.840 63.344 0.496 RESID 129 (S): H 8.562 8.562 8.309 0.253 RESID 130 (V): N 122.310 122.310 120.871 1.439 RESID 130 (V): HA 4.022 4.022 3.861 0.161 RESID 130 (V): C 175.000 175.000 176.256 -1.256 RESID 130 (V): CA 62.590 62.590 62.557 0.033 RESID 130 (V): CB 31.930 31.930 31.159 0.771 RESID 130 (V): H 7.425 7.425 7.631 -0.206 RESID 133 (P): C 177.250 177.250 176.230 1.020 RESID 133 (P): CA 64.420 64.420 64.554 -0.134 RESID 133 (P): CB 32.260 32.260 32.089 0.171 RESID 134 (D): N 117.360 117.360 117.173 0.187 RESID 134 (D): HA 4.846 4.846 4.677 0.169 RESID 134 (D): C 175.760 175.760 174.780 0.980 RESID 134 (D): CA 53.940 53.940 53.053 0.887 RESID 134 (D): CB 41.870 41.870 41.517 0.353 RESID 134 (D): H 8.348 8.348 8.817 -0.469 RESID 135 (A): N 123.540 123.540 122.015 1.525 RESID 135 (A): HA 4.283 4.283 5.224 -0.941 RESID 135 (A): C 176.200 176.200 176.402 -0.202 RESID 135 (A): CA 54.270 54.270 51.323 2.947 RESID 135 (A): CB 19.890 19.890 20.381 -0.491 RESID 135 (A): H 7.338 7.338 7.354 -0.016 RESID 136 (D): N 124.730 124.730 123.129 1.601 RESID 136 (D): HA 4.669 4.669 5.153 -0.484 RESID 136 (D): C 173.480 173.480 174.581 -1.101 RESID 136 (D): CA 53.220 53.220 53.957 -0.737 RESID 136 (D): CB 42.540 42.540 45.701 -3.161 RESID 136 (D): H 8.066 8.066 8.141 -0.075 RESID 137 (V): N 125.150 125.150 122.809 2.341 RESID 137 (V): HA 5.207 5.207 4.986 0.221 RESID 137 (V): C 174.550 174.550 174.215 0.335 RESID 137 (V): CA 61.020 61.020 60.740 0.280 RESID 137 (V): CB 33.350 33.350 34.364 -1.014 RESID 137 (V): H 8.764 8.764 8.811 -0.047 RESID 138 (E): N 126.880 126.880 127.947 -1.067 RESID 138 (E): HA 5.424 5.424 5.112 0.312 RESID 138 (E): C 173.470 173.470 174.614 -1.144 RESID 138 (E): CA 55.250 55.250 54.849 0.401 RESID 138 (E): CB 36.250 36.250 31.831 4.419 RESID 138 (E): H 8.521 8.521 9.150 -0.629 RESID 139 (L): N 126.920 126.920 128.618 -1.698 RESID 139 (L): HA 5.597 5.597 5.175 0.422 RESID 139 (L): C 174.620 174.620 175.068 -0.448 RESID 139 (L): CA 53.480 53.480 53.854 -0.374 RESID 139 (L): CB 46.330 46.330 44.174 2.156 RESID 139 (L): H 8.917 8.917 9.043 -0.126 RESID 140 (T): N 124.170 124.170 124.453 -0.283 RESID 140 (T): HA 5.452 5.452 5.177 0.275 RESID 140 (T): C 173.350 173.350 173.408 -0.058 RESID 140 (T): CA 62.520 62.520 61.552 0.968 RESID 140 (T): CB 71.080 71.080 70.991 0.089 RESID 140 (T): H 9.026 9.026 9.394 -0.368 RESID 141 (V): N 126.100 126.100 126.556 -0.456 RESID 141 (V): HA 4.803 4.803 5.190 -0.387 RESID 141 (V): C 172.450 172.450 173.537 -1.087 RESID 141 (V): CA 61.150 61.150 60.517 0.633 RESID 141 (V): CB 35.100 35.100 35.196 -0.096 RESID 141 (V): H 9.670 9.670 9.358 0.312 RESID 142 (A): N 129.650 129.650 129.567 0.083 RESID 142 (A): HA 5.301 5.301 4.942 0.359 RESID 142 (A): C 175.870 175.870 175.552 0.318 RESID 142 (A): CA 50.470 50.470 49.627 0.843 RESID 142 (A): CB 21.710 21.710 21.630 0.080 RESID 142 (A): H 8.770 8.770 9.214 -0.444 RESID 143 (F): N 120.760 120.760 118.471 2.289 RESID 143 (F): HA 4.665 4.665 5.439 -0.774 RESID 143 (F): C 174.760 174.760 173.680 1.080 RESID 143 (F): CA 56.490 56.490 54.125 2.365 RESID 143 (F): CB 41.260 41.260 41.321 -0.061 RESID 143 (F): H 9.313 9.313 8.598 0.715 RESID 144 (P): HA 4.607 4.607 4.507 0.100 RESID 144 (P): C 174.230 174.230 175.797 -1.567 RESID 144 (P): CA 63.440 63.440 63.179 0.261 RESID 144 (P): CB 30.500 30.500 29.502 0.998 RESID 145 (A): N 119.630 119.630 122.424 -2.794 RESID 145 (A): HA 4.407 4.407 4.593 -0.186 RESID 145 (A): C 174.040 174.040 175.862 -1.822 RESID 145 (A): CA 50.400 50.400 51.686 -1.286 RESID 145 (A): CB 23.810 23.810 20.927 2.883 RESID 145 (A): H 7.234 7.234 8.434 -1.200 RESID 146 (A): N 117.290 117.290 121.012 -3.722 RESID 146 (A): HA 3.677 3.677 4.719 -1.042 RESID 146 (A): C 177.360 177.360 175.126 2.234 RESID 146 (A): CA 53.220 53.220 52.565 0.655 RESID 146 (A): CB 18.670 18.670 20.544 -1.874 RESID 146 (A): H 8.190 8.190 8.046 0.144 RESID 147 (V): N 120.660 120.660 124.011 -3.351 RESID 147 (V): HA 3.971 3.971 4.145 -0.174 RESID 147 (V): C 177.840 177.840 175.357 2.483 RESID 147 (V): CA 62.520 62.520 62.454 0.066 RESID 147 (V): CB 32.600 32.600 33.401 -0.801 RESID 147 (V): H 8.153 8.153 9.003 -0.850 RESID 148 (T): N 121.820 121.820 123.195 -1.375 RESID 148 (T): HA 4.250 4.250 4.569 -0.319 RESID 148 (T): C 175.570 175.570 174.997 0.573 RESID 148 (T): CA 63.110 63.110 63.050 0.060 RESID 148 (T): CB 68.780 68.780 69.381 -0.601 RESID 148 (T): H 9.060 9.060 8.893 0.167 RESID 149 (S): N 114.900 114.900 115.146 -0.246 RESID 149 (S): HA 4.604 4.604 4.857 -0.253 RESID 149 (S): C 172.740 172.740 172.096 0.644 RESID 149 (S): CA 57.670 57.670 58.264 -0.594 RESID 149 (S): CB 65.060 65.060 66.179 -1.119 RESID 149 (S): H 7.277 7.277 7.846 -0.569 RESID 150 (T): N 117.480 117.480 116.769 0.711 RESID 150 (T): HA 5.180 5.180 4.668 0.512 RESID 150 (T): C 171.280 171.280 173.018 -1.738 RESID 150 (T): CA 60.880 60.880 60.318 0.562 RESID 150 (T): CB 68.780 68.780 70.450 -1.670 RESID 150 (T): H 8.391 8.391 8.317 0.074 RESID 151 (N): N 122.630 122.630 123.457 -0.827 RESID 151 (N): HA 5.208 5.208 5.091 0.117 RESID 151 (N): C 176.840 176.840 174.119 2.721 RESID 151 (N): CA 52.370 52.370 52.271 0.099 RESID 151 (N): CB 38.760 38.760 39.934 -1.174 RESID 151 (N): H 8.258 8.258 8.982 -0.724 RESID 152 (G): N 112.460 112.460 112.007 0.453 RESID 152 (G): C 171.530 171.530 172.072 -0.542 RESID 152 (G): CA 42.610 42.610 45.556 -2.946 RESID 152 (G): H 8.936 8.936 8.279 0.657 RESID 153 (D): N 118.450 118.450 122.686 -4.236 RESID 153 (D): HA 4.641 4.641 4.842 -0.201 RESID 153 (D): C 175.820 175.820 175.269 0.551 RESID 153 (D): CA 53.480 53.480 51.821 1.659 RESID 153 (D): CB 41.800 41.800 42.290 -0.490 RESID 153 (D): H 8.152 8.152 7.925 0.227 RESID 154 (R): N 125.660 125.660 124.930 0.730 RESID 154 (R): HA 4.671 4.671 4.372 0.299 RESID 154 (R): C 176.270 176.270 175.762 0.508 RESID 154 (R): CA 55.970 55.970 56.177 -0.207 RESID 154 (R): CB 29.290 29.290 29.718 -0.428 RESID 154 (R): H 8.461 8.461 8.495 -0.034 RESID 155 (I): N 126.290 126.290 124.319 1.971 RESID 155 (I): HA 4.029 4.029 3.979 0.050 RESID 155 (I): C 176.730 176.730 176.617 0.113 RESID 155 (I): CA 63.310 63.310 62.911 0.399 RESID 155 (I): CB 37.940 37.940 38.639 -0.699 RESID 155 (I): H 8.199 8.199 8.488 -0.289 RESID 156 (E): N 119.650 119.650 117.516 2.134 RESID 156 (E): HA 4.663 4.663 4.638 0.025 RESID 156 (E): C 174.910 174.910 174.772 0.138 RESID 156 (E): CA 54.460 54.460 53.234 1.226 RESID 156 (E): CB 31.790 31.790 31.046 0.744 RESID 156 (E): H 8.380 8.380 7.942 0.438 RESID 157 (P): HA 4.120 4.120 4.388 -0.268 RESID 157 (P): C 177.710 177.710 176.124 1.586 RESID 157 (P): CA 66.910 66.910 64.701 2.209 RESID 157 (P): CB 31.380 31.380 31.854 -0.474 RESID 158 (E): N 112.170 112.170 114.431 -2.261 RESID 158 (E): HA 4.541 4.541 4.517 0.024 RESID 158 (E): C 174.890 174.890 174.277 0.613 RESID 158 (E): CA 57.080 57.080 55.685 1.395 RESID 158 (E): CB 30.370 30.370 30.782 -0.412 RESID 158 (E): H 8.514 8.514 8.663 -0.149 RESID 159 (V): N 118.090 118.090 119.777 -1.687 RESID 159 (V): HA 5.244 5.244 4.515 0.729 RESID 159 (V): C 174.260 174.260 173.667 0.593 RESID 159 (V): CA 61.870 61.870 61.136 0.734 RESID 159 (V): CB 35.240 35.240 34.913 0.327 RESID 159 (V): H 7.489 7.489 7.380 0.109 RESID 160 (V): N 124.000 124.000 126.022 -2.022 RESID 160 (V): HA 4.897 4.897 4.483 0.414 RESID 160 (V): C 172.900 172.900 173.281 -0.381 RESID 160 (V): CA 59.050 59.050 60.061 -1.011 RESID 160 (V): CB 35.040 35.040 35.511 -0.471 RESID 160 (V): H 9.061 9.061 8.810 0.251 RESID 161 (Q): N 124.850 124.850 122.651 2.199 RESID 161 (Q): HA 5.669 5.669 5.281 0.388 RESID 161 (Q): C 174.090 174.090 173.547 0.543 RESID 161 (Q): CA 53.870 53.870 53.659 0.211 RESID 161 (Q): CB 36.590 36.590 33.503 3.087 RESID 161 (Q): H 8.729 8.729 8.556 0.173 RESID 162 (W): N 125.290 125.290 123.909 1.381 RESID 162 (W): HA 4.932 4.932 5.035 -0.103 RESID 162 (W): C 174.970 174.970 174.929 0.041 RESID 162 (W): CA 58.980 58.980 55.890 3.090 RESID 162 (W): CB 33.210 33.210 32.776 0.434 RESID 162 (W): H 9.737 9.737 9.462 0.275 RESID 163 (K): N 124.450 124.450 126.309 -1.859 RESID 163 (K): HA 4.949 4.949 4.561 0.388 RESID 163 (K): C 176.600 176.600 175.679 0.921 RESID 163 (K): CA 55.380 55.380 55.566 -0.186 RESID 163 (K): CB 32.200 32.200 32.259 -0.059 RESID 163 (K): H 8.607 8.607 8.708 -0.101 RESID 164 (L): N 126.720 126.720 129.646 -2.926 RESID 164 (L): HA 4.412 4.412 4.668 -0.256 RESID 164 (L): C 176.240 176.240 175.738 0.502 RESID 164 (L): CA 55.710 55.710 54.147 1.563 RESID 164 (L): CB 42.070 42.070 43.277 -1.207 RESID 164 (L): H 8.421 8.421 9.276 -0.855 RESID 165 (K): N 124.100 124.100 123.651 0.449 RESID 165 (K): HA 4.567 4.567 4.883 -0.316 RESID 165 (K): C 174.700 174.700 174.052 0.648 RESID 165 (K): CA 54.140 54.140 52.500 1.640 RESID 165 (K): CB 33.070 33.070 33.492 -0.422 RESID 165 (K): H 8.478 8.478 8.523 -0.045 RESID 166 (P): HA 4.308 4.308 4.528 -0.220 RESID 166 (P): C 176.680 176.680 178.054 -1.374 RESID 166 (P): CA 63.570 63.570 62.539 1.031 RESID 166 (P): CB 32.940 32.940 32.433 0.507 RESID 167 (G): N 108.330 108.330 109.006 -0.676 RESID 167 (G): C 173.420 173.420 173.987 -0.567 RESID 167 (G): CA 46.210 46.210 45.628 0.582 RESID 167 (G): H 7.569 7.569 8.752 -1.183 RESID 168 (V): N 109.980 109.980 119.020 -9.040 RESID 168 (V): HA 4.788 4.788 4.430 0.358 RESID 168 (V): C 176.480 176.480 174.645 1.835 RESID 168 (V): CA 59.050 59.050 60.365 -1.315 RESID 168 (V): CB 37.200 37.200 34.069 3.131 RESID 168 (V): H 6.866 6.866 7.595 -0.729 RESID 169 (V): N 125.260 125.260 123.167 2.093 RESID 169 (V): HA 4.753 4.753 4.782 -0.029 RESID 169 (V): C 176.760 176.760 175.116 1.644 RESID 169 (V): CA 62.650 62.650 60.425 2.225 RESID 169 (V): CB 32.150 32.150 32.349 -0.199 RESID 169 (V): H 8.860 8.860 8.275 0.585 RESID 170 (S): N 124.570 124.570 125.922 -1.352 RESID 170 (S): HA 4.986 4.986 4.947 0.039 RESID 170 (S): C 172.580 172.580 173.211 -0.631 RESID 170 (S): CA 59.120 59.120 56.693 2.427 RESID 170 (S): CB 66.220 66.220 66.159 0.061 RESID 170 (S): H 8.861 8.861 8.423 0.438 RESID 171 (T): N 114.410 114.410 113.995 0.415 RESID 171 (T): HA 4.854 4.854 4.617 0.237 RESID 171 (T): C 174.240 174.240 173.572 0.668 RESID 171 (T): CA 60.820 60.820 60.364 0.456 RESID 171 (T): CB 71.260 71.260 70.714 0.546 RESID 171 (T): H 8.426 8.426 8.477 -0.051 RESID 172 (M): N 123.120 123.120 122.700 0.420 RESID 172 (M): HA 4.641 4.641 3.788 0.853 RESID 172 (M): C 174.230 174.230 174.904 -0.674 RESID 172 (M): CA 55.380 55.380 54.169 1.211 RESID 172 (M): CB 35.690 35.690 32.845 2.845 RESID 172 (M): H 8.340 8.340 8.745 -0.405 RESID 173 (S): N 116.190 116.190 119.876 -3.686 RESID 173 (S): HA 5.369 5.369 5.508 -0.139 RESID 173 (S): C 174.750 174.750 173.052 1.698 RESID 173 (S): CA 56.890 56.890 56.280 0.610 RESID 173 (S): CB 65.960 65.960 65.290 0.670 RESID 173 (S): H 8.587 8.587 8.573 0.014 RESID 174 (A): N 127.330 127.330 129.229 -1.899 RESID 174 (A): HA 5.387 5.387 5.159 0.228 RESID 174 (A): C 174.260 174.260 174.798 -0.538 RESID 174 (A): CA 52.700 52.700 51.873 0.827 RESID 174 (A): CB 23.370 23.370 23.069 0.301 RESID 174 (A): H 9.026 9.026 9.166 -0.140 RESID 175 (Q): N 117.210 117.210 122.294 -5.084 RESID 175 (Q): HA 5.610 5.610 5.604 0.006 RESID 175 (Q): C 173.590 173.590 174.195 -0.605 RESID 175 (Q): CA 54.400 54.400 54.133 0.267 RESID 175 (Q): CB 33.200 33.200 33.114 0.087 RESID 175 (Q): H 8.379 8.379 9.158 -0.779 RESID 176 (A): N 122.060 122.060 125.069 -3.009 RESID 176 (A): HA 4.656 4.656 4.852 -0.196 RESID 176 (A): C 174.200 174.200 174.697 -0.497 RESID 176 (A): CA 51.710 51.710 50.897 0.813 RESID 176 (A): CB 24.360 24.360 22.902 1.458 RESID 176 (A): H 8.749 8.749 8.977 -0.228 RESID 177 (R): N 119.960 119.960 120.439 -0.479 RESID 177 (R): HA 5.534 5.534 4.337 1.197 RESID 177 (R): C 176.370 176.370 175.172 1.198 RESID 177 (R): CA 54.660 54.660 55.715 -1.055 RESID 177 (R): CB 32.610 32.610 31.093 1.517 RESID 177 (R): H 7.795 7.795 8.005 -0.210 RESID 178 (Y): N 121.900 121.900 124.679 -2.779 RESID 178 (Y): HA 4.692 4.692 4.691 0.001 RESID 178 (Y): C 173.740 173.740 175.772 -2.032 RESID 178 (Y): CA 58.260 58.260 54.483 3.776 RESID 178 (Y): CB 37.850 37.850 40.851 -3.001 RESID 178 (Y): H 8.574 8.574 8.707 -0.133 RESID 179 (T): N 116.560 116.560 118.043 -1.483 RESID 179 (T): HA 3.723 3.723 4.208 -0.485 RESID 179 (T): C 173.170 173.170 174.241 -1.071 RESID 179 (T): CA 63.770 63.770 62.720 1.050 RESID 179 (T): CB 70.610 70.610 68.992 1.618 RESID 179 (T): H 8.254 8.254 8.502 -0.248 RESID 180 (D): N 125.790 125.790 127.558 -1.768 RESID 180 (D): HA 4.296 4.296 4.434 -0.138 RESID 180 (D): C 175.690 175.690 176.753 -1.063 RESID 180 (D): CA 51.910 51.910 54.739 -2.829 RESID 180 (D): CB 41.980 41.980 40.750 1.230 RESID 180 (D): H 8.175 8.175 8.164 0.011 RESID 181 (P): HA 4.337 4.337 4.185 0.152 RESID 181 (P): C 177.880 177.880 176.965 0.915 RESID 181 (P): CA 64.490 64.490 65.104 -0.614 RESID 181 (P): CB 32.220 32.220 32.144 0.076 RESID 182 (N): N 117.380 117.380 112.030 5.350 RESID 182 (N): HA 4.651 4.651 4.597 0.054 RESID 182 (N): C 175.950 175.950 174.981 0.969 RESID 182 (N): CA 54.590 54.590 52.903 1.687 RESID 182 (N): CB 39.030 39.030 38.200 0.829 RESID 182 (N): H 8.539 8.539 7.900 0.639 RESID 183 (T): N 112.320 112.320 114.429 -2.109 RESID 183 (T): HA 4.313 4.313 3.956 0.357 RESID 183 (T): C 174.800 174.800 173.561 1.239 RESID 183 (T): CA 62.520 62.520 63.428 -0.908 RESID 183 (T): CB 70.020 70.020 68.436 1.584 RESID 183 (T): H 7.733 7.733 7.842 -0.109 RESID 184 (R): N 123.680 123.680 124.515 -0.835 RESID 184 (R): HA 4.378 4.378 4.638 -0.260 RESID 184 (R): H 7.902 7.902 8.220 -0.318 N HA C CA CB H RESID 17 (E): -1.736 0.221 1.729 -0.153 -0.020 0.091 RESID 18 (N): 0.331 -0.359 0.208 0.930 -0.041 -0.128 RESID 19 (L): -4.868 -0.388 -0.082 1.713 3.336 -0.731 RESID 20 (Y): -4.239 0.415 1.207 -1.410 0.945 0.145 RESID 21 (F): 2.167 0.491 0.510 0.166 1.622 0.924 RESID 22 (Q): 0.627 -0.179 0.512 0.854 2.116 -0.206 RESID 23 (G): -0.126 ----- -0.442 0.415 ----- -0.165 RESID 26 (L): ----- 0.561 1.296 0.249 4.067 ----- RESID 27 (R): 2.892 -0.361 -1.461 0.907 0.680 0.021 RESID 28 (V): 1.494 0.243 0.117 -1.081 1.896 0.184 RESID 29 (R): -1.872 0.036 -0.158 -0.128 1.530 -0.348 RESID 30 (A): -2.695 0.215 -0.128 0.326 0.577 -0.425 RESID 31 (S): -0.325 -0.107 0.767 -0.164 0.018 -0.185 RESID 32 (I): -2.069 0.521 1.125 -0.011 -0.079 -0.374 RESID 33 (T): 1.733 -0.497 -0.305 0.149 0.237 0.549 RESID 34 (I): -0.377 -0.282 1.019 1.832 0.336 -0.500 RESID 35 (S): -0.242 0.242 0.334 -1.087 2.071 0.483 RESID 36 (P): ----- ----- -1.483 0.182 0.075 ----- RESID 37 (D): -3.029 0.077 -2.044 -1.413 -0.090 -0.646 RESID 38 (D): -0.527 -0.274 -1.469 0.402 -3.588 0.407 RESID 39 (L): -5.217 -0.283 3.212 -0.682 0.895 -0.152 RESID 40 (V): -5.802 0.011 -0.054 0.871 0.382 0.851 RESID 41 (S): 2.148 0.360 -1.030 -0.057 0.396 -0.263 RESID 42 (G): 2.615 ----- 0.071 1.621 ----- -0.303 RESID 43 (E): -0.624 0.109 0.237 -0.077 0.814 -0.369 RESID 44 (I): -1.207 0.577 -0.118 -0.487 2.786 0.124 RESID 45 (I): -1.977 -0.319 0.116 1.184 1.794 0.090 RESID 46 (A): -2.360 0.133 -1.743 0.777 0.333 -0.572 RESID 47 (A): -1.619 0.403 -1.459 0.635 2.383 0.180 RESID 48 (A): -5.466 0.457 -1.244 1.439 2.334 0.644 RESID 53 (S): ----- ----- -0.093 0.747 0.336 ----- RESID 54 (K): 0.461 0.063 0.045 -0.930 0.233 0.115 RESID 55 (D): -1.159 -0.038 -0.013 -0.704 2.499 -0.223 RESID 56 (T): 1.081 -0.189 1.348 0.164 -1.326 0.385 RESID 57 (G): -1.377 ----- -0.502 0.629 ----- 0.489 RESID 58 (P): ----- -0.370 -0.384 1.080 -0.292 ----- RESID 59 (A): 2.393 -0.202 0.836 -0.001 0.371 0.335 RESID 60 (L): 0.429 0.258 -0.962 -0.938 -1.030 0.189 RESID 61 (D): -5.434 -0.154 1.384 -0.374 0.694 -0.865 RESID 62 (G): 0.915 ----- 0.923 0.506 ----- 0.852 RESID 63 (D): -0.905 -0.532 0.143 2.029 0.555 0.125 RESID 64 (V): -7.585 -0.170 0.316 -0.195 1.189 -0.659 RESID 65 (P): ----- 0.203 ----- ----- ----- ----- RESID 66 (F): 1.244 0.301 ----- ----- ----- -1.629 RESID 67 (S): -1.675 0.053 -1.119 0.514 ----- -0.398 RESID 68 (Q): 2.672 0.150 0.555 0.323 -0.606 0.641 RESID 69 (K): 1.736 -0.025 0.342 2.262 -0.263 0.116 RESID 70 (V): -3.237 0.341 -0.564 0.694 1.124 -0.012 RESID 71 (A): -4.375 0.216 1.376 0.510 1.690 -0.228 RESID 72 (V): 1.673 -0.102 0.748 1.223 -0.465 0.815 RESID 73 (S): -1.786 0.217 1.414 0.249 0.343 0.336 RESID 74 (N): -1.363 0.044 -0.693 1.265 0.449 0.166 RESID 75 (Y): -3.574 -0.053 -0.053 0.374 1.806 -0.746 RESID 76 (D): 2.014 -0.270 0.028 0.718 -0.262 -0.130 RESID 77 (S): -0.509 -0.068 1.503 0.585 0.726 -0.527 RESID 78 (D): -0.381 -0.114 -0.700 0.574 -0.025 0.221 RESID 79 (G): 3.318 ----- 0.284 0.303 ----- 0.576 RESID 80 (Y): -1.429 -0.789 0.114 0.240 -0.187 0.205 RESID 81 (V): -1.078 -0.312 0.504 0.075 0.926 -0.079 RESID 82 (G): -3.069 ----- 1.662 0.968 ----- -0.706 RESID 83 (S): 6.604 -0.104 -2.959 1.170 0.723 0.563 RESID 84 (Q): 1.515 -0.137 -0.795 -0.164 -0.246 -0.165 RESID 85 (A): -0.869 0.510 0.651 -0.496 1.729 0.288 RESID 86 (V): -5.972 -0.079 0.361 0.010 1.713 -0.302 RESID 87 (F): -3.267 0.180 0.462 -0.327 0.015 -0.729 RESID 88 (S): -0.503 0.310 -1.548 0.270 -0.107 -0.571 RESID 89 (D): 2.578 -0.362 0.155 0.427 -0.650 -0.113 RESID 90 (L): 2.392 -0.174 1.728 1.757 -1.681 1.295 RESID 91 (T): -3.013 -0.716 0.442 1.802 -0.356 -0.054 RESID 92 (F): -5.267 0.185 3.197 -3.253 -3.317 -0.298 RESID 93 (A): -1.285 0.116 1.235 0.014 0.687 -0.468 RESID 94 (E): 0.106 -0.115 -0.572 0.752 1.246 -0.324 RESID 95 (L): -3.744 -0.181 1.951 0.102 ----- -0.177 RESID 96 (P): ----- ----- 0.605 0.827 0.431 ----- RESID 97 (Q): -4.811 0.057 -0.122 -1.093 0.317 -0.091 RESID 98 (L): 4.458 -0.589 0.352 0.623 1.349 -0.106 RESID 99 (A): -3.256 -0.261 -1.971 0.020 0.307 -0.495 RESID 100 (N): -5.429 -0.064 -1.643 -1.595 0.619 -0.126 RESID 101 (M): -5.905 -0.307 -1.937 0.075 2.621 -0.258 RESID 102 (N): -2.494 0.452 -2.245 -2.566 4.608 -0.876 RESID 103 (S): ----- ----- -0.705 -0.582 0.607 ----- RESID 104 (D): 0.791 0.247 -0.626 0.037 0.587 0.774 RESID 105 (A): 1.144 -0.105 -1.598 -1.116 -0.821 0.194 RESID 106 (A): 1.213 -0.352 0.237 1.931 -1.468 -0.595 RESID 107 (G): -1.384 ----- 1.184 0.448 ----- -0.040 RESID 108 (V): 9.075 -0.473 0.862 3.019 -1.928 0.580 RESID 109 (N): 4.669 -0.060 -0.626 0.894 0.767 -0.173 RESID 110 (L): -1.168 0.325 -2.104 0.673 1.285 -0.626 RESID 111 (S): -4.184 -0.064 -0.718 -0.510 1.430 -0.026 RESID 112 (L): 4.297 -0.274 -0.849 -0.431 0.578 0.124 RESID 113 (R): 0.617 -0.017 -1.121 -0.331 -1.114 -0.653 RESID 114 (R): 0.430 0.767 0.221 -0.420 2.850 0.096 RESID 115 (N): 0.364 0.140 -0.249 0.617 1.418 0.628 RESID 116 (G): 2.204 ----- ----- ----- ----- 0.971 RESID 117 (N): 2.872 -0.798 -2.314 0.891 -1.958 0.659 RESID 118 (I): 2.506 0.025 1.122 0.423 -0.814 -0.366 RESID 119 (V): 4.302 0.023 -1.139 1.502 1.497 0.163 RESID 120 (I): 2.178 -0.292 1.028 1.646 2.336 -0.117 RESID 121 (L): 3.717 0.134 1.327 0.395 -0.367 0.230 RESID 122 (E): 0.767 -0.352 0.025 1.066 -0.089 -0.494 RESID 123 (G): -2.135 ----- -0.496 1.566 ----- -0.197 RESID 124 (R): 2.753 0.335 -0.484 0.337 -0.708 -0.043 RESID 125 (A): -1.647 0.113 -0.760 0.577 0.646 -0.359 RESID 126 (D): -3.851 -0.220 0.468 0.296 -1.006 0.474 RESID 127 (L): 1.159 -0.037 0.770 1.121 -0.594 -0.452 RESID 128 (T): 2.054 -0.708 -0.775 0.734 0.702 0.680 RESID 129 (S): -3.568 0.062 -0.983 -0.475 0.496 0.253 RESID 130 (V): 1.439 0.161 -1.256 0.033 0.771 -0.206 RESID 133 (P): ----- ----- 1.020 -0.134 0.171 ----- RESID 134 (D): 0.187 0.169 0.980 0.887 0.353 -0.469 RESID 135 (A): 1.525 -0.941 -0.202 2.947 -0.491 -0.016 RESID 136 (D): 1.601 -0.484 -1.101 -0.737 -3.161 -0.075 RESID 137 (V): 2.341 0.221 0.335 0.280 -1.014 -0.047 RESID 138 (E): -1.067 0.312 -1.144 0.401 4.419 -0.629 RESID 139 (L): -1.698 0.422 -0.448 -0.374 2.156 -0.126 RESID 140 (T): -0.283 0.275 -0.058 0.968 0.089 -0.368 RESID 141 (V): -0.456 -0.387 -1.087 0.633 -0.096 0.312 RESID 142 (A): 0.083 0.359 0.318 0.843 0.080 -0.444 RESID 143 (F): 2.289 -0.774 1.080 2.365 -0.061 0.715 RESID 144 (P): ----- 0.100 -1.567 0.261 0.998 ----- RESID 145 (A): -2.794 -0.186 -1.822 -1.286 2.883 -1.200 RESID 146 (A): -3.722 -1.042 2.234 0.655 -1.874 0.144 RESID 147 (V): -3.351 -0.174 2.483 0.066 -0.801 -0.850 RESID 148 (T): -1.375 -0.319 0.573 0.060 -0.601 0.167 RESID 149 (S): -0.246 -0.253 0.644 -0.594 -1.119 -0.569 RESID 150 (T): 0.711 0.512 -1.738 0.562 -1.670 0.074 RESID 151 (N): -0.827 0.117 2.721 0.099 -1.174 -0.724 RESID 152 (G): 0.453 ----- -0.542 -2.946 ----- 0.657 RESID 153 (D): -4.236 -0.201 0.551 1.659 -0.490 0.227 RESID 154 (R): 0.730 0.299 0.508 -0.207 -0.428 -0.034 RESID 155 (I): 1.971 0.050 0.113 0.399 -0.699 -0.289 RESID 156 (E): 2.134 0.025 0.138 1.226 0.744 0.438 RESID 157 (P): ----- -0.268 1.586 2.209 -0.474 ----- RESID 158 (E): -2.261 0.024 0.613 1.395 -0.412 -0.149 RESID 159 (V): -1.687 0.729 0.593 0.734 0.327 0.109 RESID 160 (V): -2.022 0.414 -0.381 -1.011 -0.471 0.251 RESID 161 (Q): 2.199 0.388 0.543 0.211 3.087 0.173 RESID 162 (W): 1.381 -0.103 0.041 3.090 0.434 0.275 RESID 163 (K): -1.859 0.388 0.921 -0.186 -0.059 -0.101 RESID 164 (L): -2.926 -0.256 0.502 1.563 -1.207 -0.855 RESID 165 (K): 0.449 -0.316 0.648 1.640 -0.422 -0.045 RESID 166 (P): ----- -0.220 -1.374 1.031 0.507 ----- RESID 167 (G): -0.676 ----- -0.567 0.582 ----- -1.183 RESID 168 (V): -9.040 0.358 1.835 -1.315 3.131 -0.729 RESID 169 (V): 2.093 -0.029 1.644 2.225 -0.199 0.585 RESID 170 (S): -1.352 0.039 -0.631 2.427 0.061 0.438 RESID 171 (T): 0.415 0.237 0.668 0.456 0.546 -0.051 RESID 172 (M): 0.420 0.853 -0.674 1.211 2.845 -0.405 RESID 173 (S): -3.686 -0.139 1.698 0.610 0.670 0.014 RESID 174 (A): -1.899 0.228 -0.538 0.827 0.301 -0.140 RESID 175 (Q): -5.084 0.006 -0.605 0.267 0.087 -0.779 RESID 176 (A): -3.009 -0.196 -0.497 0.813 1.458 -0.228 RESID 177 (R): -0.479 1.197 1.198 -1.055 1.517 -0.210 RESID 178 (Y): -2.779 0.001 -2.032 3.776 -3.001 -0.133 RESID 179 (T): -1.483 -0.485 -1.071 1.050 1.618 -0.248 RESID 180 (D): -1.768 -0.138 -1.063 -2.829 1.230 0.011 RESID 181 (P): ----- 0.152 0.915 -0.614 0.076 ----- RESID 182 (N): 5.350 0.054 0.969 1.687 0.829 0.639 RESID 183 (T): -2.109 0.357 1.239 -0.908 1.584 -0.109 RESID 184 (R): -0.835 -0.260 ----- ----- ----- -0.318 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 149 Average Difference: 0.626 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 167 Average Difference: 0.008 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 157 Average Difference: -0.037 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 157 Average Difference: -0.394 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 145 Average Difference: -0.454 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 149 Average Difference: 0.062 +/- 0.476 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 124.009 -3.559 RESID 16 (R): HA 4.257 4.257 4.427 -0.170 RESID 16 (R): C 176.490 176.490 175.377 1.113 RESID 16 (R): CA 56.460 56.460 55.828 0.632 RESID 16 (R): CB 30.980 30.980 29.774 1.206 RESID 16 (R): H 8.246 8.246 8.344 -0.098 RESID 17 (E): N 121.190 121.190 126.034 -4.844 RESID 17 (E): HA 4.178 4.178 4.591 -0.413 RESID 17 (E): C 176.230 176.230 175.432 0.798 RESID 17 (E): CA 57.270 57.270 56.097 1.173 RESID 17 (E): CB 30.180 30.180 30.100 0.080 RESID 17 (E): H 8.598 8.598 8.745 -0.147 RESID 18 (N): N 119.050 119.050 121.012 -1.962 RESID 18 (N): HA 4.613 4.613 4.850 -0.237 RESID 18 (N): C 174.970 174.970 173.891 1.079 RESID 18 (N): CA 53.410 53.410 52.932 0.478 RESID 18 (N): CB 39.000 39.000 39.871 -0.871 RESID 18 (N): H 8.347 8.347 8.454 -0.107 RESID 19 (L): N 122.080 122.080 121.072 1.008 RESID 19 (L): HA 4.180 4.180 4.548 -0.368 RESID 19 (L): C 176.930 176.930 175.712 1.218 RESID 19 (L): CA 55.570 55.570 55.447 0.123 RESID 19 (L): CB 42.620 42.620 42.594 0.026 RESID 19 (L): H 8.022 8.022 8.609 -0.587 RESID 20 (Y): N 119.750 119.750 120.504 -0.754 RESID 20 (Y): HA 4.490 4.490 4.246 0.244 RESID 20 (Y): C 175.560 175.560 173.915 1.645 RESID 20 (Y): CA 57.950 57.950 58.621 -0.671 RESID 20 (Y): CB 38.850 38.850 38.189 0.661 RESID 20 (Y): H 8.005 8.005 8.102 -0.097 RESID 21 (F): N 121.300 121.300 122.442 -1.142 RESID 21 (F): HA 4.537 4.537 4.696 -0.159 RESID 21 (F): C 175.350 175.350 173.600 1.750 RESID 21 (F): CA 58.210 58.210 56.904 1.306 RESID 21 (F): CB 39.940 39.940 40.960 -1.020 RESID 21 (F): H 8.118 8.118 7.325 0.793 RESID 22 (Q): N 122.100 122.100 120.027 2.073 RESID 22 (Q): HA 4.257 4.257 4.291 -0.034 RESID 22 (Q): C 175.760 175.760 174.252 1.508 RESID 22 (Q): CA 56.020 56.020 55.892 0.128 RESID 22 (Q): CB 29.750 29.750 29.143 0.607 RESID 22 (Q): H 8.202 8.202 8.613 -0.411 RESID 23 (G): N 108.260 108.260 112.307 -4.047 RESID 23 (G): C 173.340 173.340 174.397 -1.057 RESID 23 (G): CA 45.340 45.340 45.503 -0.163 RESID 23 (G): H 7.529 7.529 9.465 -1.936 RESID 26 (L): HA 4.882 4.882 5.336 -0.454 RESID 26 (L): C 175.590 175.590 175.713 -0.123 RESID 26 (L): CA 55.430 55.430 53.738 1.692 RESID 26 (L): CB 46.040 46.040 43.337 2.703 RESID 27 (R): N 127.470 127.470 124.146 3.324 RESID 27 (R): HA 5.102 5.102 5.482 -0.380 RESID 27 (R): C 173.540 173.540 174.935 -1.395 RESID 27 (R): CA 55.200 55.200 54.452 0.748 RESID 27 (R): CB 34.210 34.210 32.879 1.331 RESID 27 (R): H 9.050 9.050 9.346 -0.296 RESID 28 (V): N 126.200 126.200 125.348 0.852 RESID 28 (V): HA 5.181 5.181 5.149 0.032 RESID 28 (V): C 175.070 175.070 174.782 0.288 RESID 28 (V): CA 60.420 60.420 60.613 -0.193 RESID 28 (V): CB 34.950 34.950 33.040 1.910 RESID 28 (V): H 9.256 9.256 8.919 0.337 RESID 29 (R): N 125.660 125.660 127.569 -1.909 RESID 29 (R): HA 5.261 5.261 5.091 0.170 RESID 29 (R): C 174.450 174.450 174.565 -0.115 RESID 29 (R): CA 54.090 54.090 54.285 -0.195 RESID 29 (R): CB 34.140 34.140 32.200 1.940 RESID 29 (R): H 8.896 8.896 9.348 -0.452 RESID 30 (A): N 126.340 126.340 130.374 -4.034 RESID 30 (A): HA 5.469 5.469 5.255 0.214 RESID 30 (A): C 175.320 175.320 175.760 -0.440 RESID 30 (A): CA 50.510 50.510 50.323 0.187 RESID 30 (A): CB 22.710 22.710 20.918 1.792 RESID 30 (A): H 8.904 8.904 9.375 -0.471 RESID 31 (S): N 119.770 119.770 121.121 -1.351 RESID 31 (S): HA 5.623 5.623 5.833 -0.210 RESID 31 (S): C 173.740 173.740 173.480 0.260 RESID 31 (S): CA 56.240 56.240 56.322 -0.082 RESID 31 (S): CB 64.840 64.840 64.335 0.505 RESID 31 (S): H 8.985 8.985 9.153 -0.168 RESID 32 (I): N 121.310 121.310 122.514 -1.204 RESID 32 (I): HA 5.247 5.247 4.718 0.529 RESID 32 (I): C 174.970 174.970 174.230 0.740 RESID 32 (I): CA 59.510 59.510 59.408 0.102 RESID 32 (I): CB 41.850 41.850 41.674 0.176 RESID 32 (I): H 8.936 8.936 9.336 -0.400 RESID 33 (T): N 122.930 122.930 121.470 1.460 RESID 33 (T): HA 4.881 4.881 5.270 -0.389 RESID 33 (T): C 172.590 172.590 173.074 -0.484 RESID 33 (T): CA 61.930 61.930 61.972 -0.042 RESID 33 (T): CB 71.130 71.130 70.665 0.465 RESID 33 (T): H 9.679 9.679 9.135 0.544 RESID 34 (I): N 128.720 128.720 128.410 0.310 RESID 34 (I): HA 4.615 4.615 5.059 -0.444 RESID 34 (I): C 175.170 175.170 173.884 1.286 RESID 34 (I): CA 60.680 60.680 58.930 1.750 RESID 34 (I): CB 40.430 40.430 40.645 -0.215 RESID 34 (I): H 8.644 8.644 9.213 -0.569 RESID 35 (S): N 125.340 125.340 125.369 -0.029 RESID 35 (S): HA 4.897 4.897 4.960 -0.063 RESID 35 (S): C 173.700 173.700 173.775 -0.075 RESID 35 (S): CA 56.370 56.370 56.894 -0.524 RESID 35 (S): CB 64.510 64.510 63.221 1.289 RESID 35 (S): H 9.413 9.413 9.090 0.323 RESID 36 (P): C 175.420 175.420 176.751 -1.331 RESID 36 (P): CA 64.680 64.680 64.794 -0.114 RESID 36 (P): CB 31.770 31.770 31.690 0.080 RESID 37 (D): N 114.040 114.040 117.361 -3.321 RESID 37 (D): HA 4.642 4.642 4.564 0.078 RESID 37 (D): C 173.770 173.770 176.130 -2.360 RESID 37 (D): CA 53.490 53.490 53.717 -0.227 RESID 37 (D): CB 40.490 40.490 40.832 -0.342 RESID 37 (D): H 7.679 7.679 7.973 -0.294 RESID 38 (D): N 116.030 116.030 116.134 -0.104 RESID 38 (D): HA 3.969 3.969 4.221 -0.252 RESID 38 (D): C 172.640 172.640 174.135 -1.495 RESID 38 (D): CA 55.550 55.550 55.255 0.295 RESID 38 (D): CB 36.360 36.360 39.794 -3.434 RESID 38 (D): H 8.368 8.368 8.021 0.347 RESID 39 (L): N 113.820 113.820 119.967 -6.147 RESID 39 (L): HA 5.232 5.232 5.536 -0.304 RESID 39 (L): C 177.910 177.910 174.718 3.192 RESID 39 (L): CA 52.750 52.750 53.770 -1.020 RESID 39 (L): CB 45.250 45.250 44.168 1.082 RESID 39 (L): H 7.086 7.086 7.382 -0.296 RESID 40 (V): N 122.460 122.460 128.301 -5.841 RESID 40 (V): HA 5.035 5.035 4.964 0.071 RESID 40 (V): C 175.160 175.160 174.976 0.184 RESID 40 (V): CA 62.090 62.090 60.938 1.152 RESID 40 (V): CB 34.410 34.410 34.141 0.269 RESID 40 (V): H 10.020 10.020 9.327 0.693 RESID 41 (S): N 121.400 121.400 118.973 2.427 RESID 41 (S): HA 5.077 5.077 4.766 0.311 RESID 41 (S): C 171.710 171.710 172.862 -1.152 RESID 41 (S): CA 56.500 56.500 56.292 0.207 RESID 41 (S): CB 66.850 66.850 65.876 0.974 RESID 41 (S): H 8.858 8.858 9.117 -0.259 RESID 42 (G): N 108.790 108.790 105.735 3.055 RESID 42 (G): C 170.990 170.990 171.150 -0.160 RESID 42 (G): CA 47.100 47.100 45.430 1.670 RESID 42 (G): H 7.738 7.738 7.869 -0.131 RESID 43 (E): N 117.740 117.740 117.285 0.455 RESID 43 (E): HA 5.418 5.418 5.293 0.125 RESID 43 (E): C 175.080 175.080 174.528 0.552 RESID 43 (E): CA 54.470 54.470 55.102 -0.632 RESID 43 (E): CB 34.550 34.550 33.734 0.816 RESID 43 (E): H 8.506 8.506 8.866 -0.360 RESID 44 (I): N 122.500 122.500 124.304 -1.804 RESID 44 (I): HA 5.020 5.020 4.963 0.057 RESID 44 (I): C 174.100 174.100 174.607 -0.507 RESID 44 (I): CA 59.930 59.930 60.113 -0.183 RESID 44 (I): CB 43.270 43.270 40.154 3.116 RESID 44 (I): H 9.355 9.355 9.289 0.066 RESID 45 (I): N 126.970 126.970 128.177 -1.207 RESID 45 (I): HA 4.211 4.211 4.397 -0.186 RESID 45 (I): C 173.920 173.920 174.010 -0.090 RESID 45 (I): CA 60.690 60.690 58.582 2.108 RESID 45 (I): CB 41.580 41.580 37.889 3.692 RESID 45 (I): H 9.053 9.053 9.246 -0.193 RESID 46 (A): N 128.540 128.540 130.580 -2.040 RESID 46 (A): HA 4.950 4.950 5.189 -0.239 RESID 46 (A): C 173.270 173.270 175.090 -1.820 RESID 46 (A): CA 50.840 50.840 49.989 0.851 RESID 46 (A): CB 21.020 21.020 21.265 -0.245 RESID 46 (A): H 8.611 8.611 8.910 -0.299 RESID 47 (A): N 124.920 124.920 126.154 -1.234 RESID 47 (A): HA 5.210 5.210 4.691 0.519 RESID 47 (A): C 173.720 173.720 174.992 -1.272 RESID 47 (A): CA 51.160 51.160 50.664 0.496 RESID 47 (A): CB 24.340 24.340 21.495 2.845 RESID 47 (A): H 9.068 9.068 9.089 -0.021 RESID 48 (A): N 120.770 120.770 126.930 -6.160 RESID 48 (A): HA 5.609 5.609 5.707 -0.098 RESID 48 (A): C 173.850 173.850 176.527 -2.677 RESID 48 (A): CA 51.160 51.160 49.468 1.692 RESID 48 (A): CB 23.920 23.920 23.042 0.878 RESID 48 (A): H 9.460 9.460 9.179 0.281 RESID 53 (S): C 174.960 174.960 174.856 0.104 RESID 53 (S): CA 61.450 61.450 60.871 0.579 RESID 53 (S): CB 63.490 63.490 63.223 0.267 RESID 54 (K): N 120.010 120.010 118.634 1.376 RESID 54 (K): HA 4.434 4.434 4.438 -0.004 RESID 54 (K): C 176.020 176.020 175.731 0.289 RESID 54 (K): CA 55.670 55.670 55.902 -0.232 RESID 54 (K): CB 32.790 32.790 32.244 0.546 RESID 54 (K): H 8.065 8.065 7.869 0.196 RESID 55 (D): N 121.500 121.500 120.724 0.776 RESID 55 (D): HA 4.570 4.570 4.519 0.051 RESID 55 (D): C 176.210 176.210 176.158 0.052 RESID 55 (D): CA 54.590 54.590 54.671 -0.081 RESID 55 (D): CB 42.120 42.120 40.531 1.589 RESID 55 (D): H 7.342 7.342 7.376 -0.034 RESID 56 (T): N 115.620 115.620 119.575 -3.955 RESID 56 (T): HA 4.351 4.351 4.299 0.052 RESID 56 (T): C 175.850 175.850 173.815 2.035 RESID 56 (T): CA 61.770 61.770 62.141 -0.370 RESID 56 (T): CB 69.370 69.370 69.448 -0.078 RESID 56 (T): H 8.279 8.279 8.027 0.252 RESID 57 (G): N 109.740 109.740 108.207 1.533 RESID 57 (G): C 171.580 171.580 171.759 -0.179 RESID 57 (G): CA 45.570 45.570 44.390 1.180 RESID 57 (G): H 8.392 8.392 7.330 1.062 RESID 58 (P): HA 4.242 4.242 4.069 0.173 RESID 58 (P): C 175.250 175.250 176.385 -1.135 RESID 58 (P): CA 63.580 63.580 62.894 0.686 RESID 58 (P): CB 32.650 32.650 32.107 0.543 RESID 59 (A): N 125.720 125.720 127.127 -1.407 RESID 59 (A): HA 4.551 4.551 4.547 0.004 RESID 59 (A): C 177.290 177.290 177.489 -0.199 RESID 59 (A): CA 50.910 50.910 50.837 0.073 RESID 59 (A): CB 21.770 21.770 20.793 0.977 RESID 59 (A): H 8.519 8.519 8.111 0.408 RESID 60 (L): N 121.740 121.740 121.078 0.662 RESID 60 (L): HA 4.784 4.784 4.543 0.241 RESID 60 (L): C 175.420 175.420 176.406 -0.986 RESID 60 (L): CA 53.280 53.280 54.119 -0.839 RESID 60 (L): CB 42.590 42.590 43.387 -0.797 RESID 60 (L): H 8.363 8.363 8.181 0.182 RESID 61 (D): N 117.480 117.480 125.933 -8.453 RESID 61 (D): HA 4.559 4.559 4.804 -0.245 RESID 61 (D): C 177.190 177.190 176.055 1.135 RESID 61 (D): CA 53.890 53.890 53.743 0.147 RESID 61 (D): CB 41.170 41.170 41.331 -0.161 RESID 61 (D): H 7.758 7.758 8.796 -1.038 RESID 62 (G): N 109.820 109.820 111.628 -1.808 RESID 62 (G): C 173.360 173.360 173.061 0.299 RESID 62 (G): CA 45.130 45.130 44.965 0.165 RESID 62 (G): H 8.656 8.656 8.141 0.515 RESID 63 (D): N 121.160 121.160 123.579 -2.419 RESID 63 (D): HA 4.502 4.502 4.665 -0.163 RESID 63 (D): C 176.020 176.020 176.323 -0.303 RESID 63 (D): CA 55.100 55.100 53.891 1.209 RESID 63 (D): CB 41.720 41.720 41.119 0.601 RESID 63 (D): H 8.099 8.099 8.055 0.044 RESID 64 (V): N 114.530 114.530 122.414 -7.884 RESID 64 (V): HA 4.441 4.441 4.541 -0.100 RESID 64 (V): C 175.410 175.410 175.120 0.290 RESID 64 (V): CA 57.510 57.510 57.898 -0.388 RESID 64 (V): CB 33.800 33.800 31.939 1.861 RESID 64 (V): H 7.721 7.721 7.995 -0.274 RESID 65 (P): HA 4.475 4.475 4.265 0.210 RESID 66 (F): N 113.770 113.770 112.533 1.237 RESID 66 (F): HA 5.285 5.285 4.966 0.319 RESID 66 (F): H 5.717 5.717 7.070 -1.353 RESID 67 (S): N 116.550 116.550 118.055 -1.505 RESID 67 (S): HA 4.037 4.037 4.105 -0.068 RESID 67 (S): C 175.300 175.300 176.296 -0.996 RESID 67 (S): CA 63.030 63.030 62.767 0.264 RESID 67 (S): H 7.521 7.521 7.765 -0.244 RESID 68 (Q): N 120.360 120.360 118.065 2.295 RESID 68 (Q): HA 4.421 4.421 4.236 0.185 RESID 68 (Q): C 177.110 177.110 176.337 0.773 RESID 68 (Q): CA 58.130 58.130 57.751 0.379 RESID 68 (Q): CB 27.340 27.340 27.608 -0.268 RESID 68 (Q): H 9.197 9.197 8.577 0.620 RESID 69 (K): N 118.620 118.620 117.618 1.002 RESID 69 (K): HA 4.598 4.598 4.572 0.026 RESID 69 (K): C 175.180 175.180 174.888 0.292 RESID 69 (K): CA 57.480 57.480 55.530 1.950 RESID 69 (K): CB 34.170 34.170 33.984 0.186 RESID 69 (K): H 8.465 8.465 8.225 0.240 RESID 70 (V): N 117.230 117.230 120.300 -3.070 RESID 70 (V): HA 4.979 4.979 4.720 0.259 RESID 70 (V): C 173.500 173.500 174.203 -0.703 RESID 70 (V): CA 60.820 60.820 59.731 1.089 RESID 70 (V): CB 35.320 35.320 33.443 1.877 RESID 70 (V): H 7.585 7.585 7.692 -0.107 RESID 71 (A): N 129.280 129.280 133.240 -3.960 RESID 71 (A): HA 4.936 4.936 4.730 0.206 RESID 71 (A): C 177.020 177.020 176.144 0.876 RESID 71 (A): CA 51.320 51.320 50.851 0.469 RESID 71 (A): CB 21.190 21.190 19.520 1.670 RESID 71 (A): H 9.009 9.009 9.246 -0.237 RESID 72 (V): N 127.330 127.330 126.495 0.835 RESID 72 (V): HA 5.163 5.163 5.091 0.072 RESID 72 (V): C 175.860 175.860 175.933 -0.073 RESID 72 (V): CA 61.880 61.880 61.807 0.073 RESID 72 (V): CB 33.630 33.630 33.168 0.462 RESID 72 (V): H 9.082 9.082 8.551 0.531 RESID 73 (S): N 122.040 122.040 122.405 -0.365 RESID 73 (S): HA 4.951 4.951 4.807 0.144 RESID 73 (S): C 173.460 173.460 172.300 1.160 RESID 73 (S): CA 57.220 57.220 56.825 0.396 RESID 73 (S): CB 66.700 66.700 66.697 0.003 RESID 73 (S): H 9.520 9.520 9.076 0.444 RESID 74 (N): N 119.030 119.030 119.739 -0.709 RESID 74 (N): HA 5.005 5.005 4.929 0.076 RESID 74 (N): C 174.040 174.040 174.286 -0.246 RESID 74 (N): CA 54.590 54.590 52.925 1.665 RESID 74 (N): CB 39.580 39.580 39.845 -0.265 RESID 74 (N): H 8.713 8.713 8.571 0.142 RESID 75 (Y): N 124.580 124.580 128.695 -4.115 RESID 75 (Y): HA 4.582 4.582 4.617 -0.035 RESID 75 (Y): C 173.570 173.570 174.072 -0.502 RESID 75 (Y): CA 57.480 57.480 58.058 -0.578 RESID 75 (Y): CB 42.490 42.490 40.169 2.321 RESID 75 (Y): H 8.409 8.409 9.135 -0.726 RESID 76 (D): N 128.860 128.860 127.439 1.421 RESID 76 (D): HA 5.093 5.093 5.452 -0.359 RESID 76 (D): C 174.750 174.750 174.569 0.181 RESID 76 (D): CA 53.420 53.420 52.651 0.769 RESID 76 (D): CB 41.880 41.880 42.270 -0.390 RESID 76 (D): H 8.057 8.057 8.239 -0.182 RESID 77 (S): N 117.800 117.800 118.478 -0.678 RESID 77 (S): HA 4.373 4.373 4.527 -0.154 RESID 77 (S): C 174.680 174.680 173.496 1.184 RESID 77 (S): CA 58.980 58.980 57.743 1.237 RESID 77 (S): CB 65.220 65.220 65.590 -0.370 RESID 77 (S): H 7.594 7.594 8.133 -0.539 RESID 78 (D): N 123.410 123.410 120.589 2.821 RESID 78 (D): HA 4.347 4.347 4.432 -0.085 RESID 78 (D): C 174.720 174.720 176.451 -1.731 RESID 78 (D): CA 55.970 55.970 55.701 0.269 RESID 78 (D): CB 40.190 40.190 40.412 -0.222 RESID 78 (D): H 9.089 9.089 8.994 0.095 RESID 79 (G): N 105.240 105.240 102.204 3.036 RESID 79 (G): C 173.930 173.930 174.108 -0.178 RESID 79 (G): CA 45.420 45.420 45.273 0.147 RESID 79 (G): H 8.631 8.631 8.256 0.375 RESID 80 (Y): N 118.850 118.850 120.013 -1.163 RESID 80 (Y): HA 4.408 4.408 4.986 -0.578 RESID 80 (Y): C 175.200 175.200 174.777 0.423 RESID 80 (Y): CA 58.260 58.260 57.881 0.379 RESID 80 (Y): CB 40.730 40.730 40.632 0.098 RESID 80 (Y): H 8.228 8.228 8.200 0.028 RESID 81 (V): N 114.830 114.830 115.302 -0.472 RESID 81 (V): HA 5.346 5.346 5.599 -0.253 RESID 81 (V): C 175.580 175.580 175.371 0.209 RESID 81 (V): CA 59.310 59.310 59.433 -0.123 RESID 81 (V): CB 35.590 35.590 34.762 0.828 RESID 81 (V): H 9.058 9.058 9.143 -0.085 RESID 82 (G): N 110.680 110.680 113.478 -2.798 RESID 82 (G): C 174.230 174.230 172.549 1.681 RESID 82 (G): CA 46.930 46.930 45.759 1.171 RESID 82 (G): H 8.439 8.439 9.037 -0.598 RESID 83 (S): N 122.560 122.560 115.990 6.570 RESID 83 (S): HA 5.473 5.473 5.541 -0.068 RESID 83 (S): C 169.920 169.920 172.907 -2.987 RESID 83 (S): CA 58.130 58.130 57.662 0.468 RESID 83 (S): CB 67.720 67.720 67.199 0.521 RESID 83 (S): H 9.289 9.289 8.600 0.689 RESID 84 (Q): N 121.660 121.660 120.732 0.928 RESID 84 (Q): HA 5.439 5.439 5.352 0.087 RESID 84 (Q): C 173.290 173.290 173.756 -0.466 RESID 84 (Q): CA 53.350 53.350 53.453 -0.103 RESID 84 (Q): CB 32.750 32.750 33.203 -0.452 RESID 84 (Q): H 9.227 9.227 9.315 -0.088 RESID 85 (A): N 125.650 125.650 123.965 1.685 RESID 85 (A): HA 5.647 5.647 5.003 0.644 RESID 85 (A): C 175.950 175.950 175.097 0.853 RESID 85 (A): CA 50.070 50.070 50.756 -0.686 RESID 85 (A): CB 23.150 23.150 21.314 1.837 RESID 85 (A): H 9.565 9.565 9.230 0.335 RESID 86 (V): N 120.460 120.460 126.706 -6.246 RESID 86 (V): HA 4.892 4.892 4.752 0.140 RESID 86 (V): C 175.330 175.330 174.780 0.550 RESID 86 (V): CA 61.020 61.020 61.719 -0.699 RESID 86 (V): CB 34.580 34.580 32.561 2.019 RESID 86 (V): H 8.831 8.831 9.150 -0.319 RESID 87 (F): N 122.820 122.820 126.322 -3.502 RESID 87 (F): HA 6.118 6.118 5.852 0.266 RESID 87 (F): C 174.680 174.680 174.483 0.197 RESID 87 (F): CA 54.270 54.270 54.760 -0.490 RESID 87 (F): CB 42.700 42.700 43.117 -0.417 RESID 87 (F): H 8.367 8.367 8.934 -0.567 RESID 88 (S): N 114.380 114.380 115.986 -1.606 RESID 88 (S): HA 4.943 4.943 4.709 0.234 RESID 88 (S): C 172.100 172.100 173.182 -1.082 RESID 88 (S): CA 57.410 57.410 57.289 0.120 RESID 88 (S): CB 66.090 66.090 66.050 0.040 RESID 88 (S): H 8.317 8.317 8.925 -0.608 RESID 89 (D): N 120.080 120.080 119.028 1.052 RESID 89 (D): HA 4.026 4.026 4.352 -0.326 RESID 89 (D): C 175.650 175.650 175.615 0.035 RESID 89 (D): CA 56.040 56.040 55.755 0.285 RESID 89 (D): CB 38.980 38.980 39.860 -0.880 RESID 89 (D): H 8.373 8.373 8.595 -0.222 RESID 90 (L): N 120.920 120.920 117.286 3.634 RESID 90 (L): HA 4.327 4.327 4.877 -0.550 RESID 90 (L): C 177.990 177.990 176.803 1.187 RESID 90 (L): CA 55.910 55.910 53.839 2.071 RESID 90 (L): CB 42.610 42.610 44.654 -2.044 RESID 90 (L): H 9.440 9.440 8.175 1.265 RESID 91 (T): N 110.970 110.970 111.402 -0.432 RESID 91 (T): HA 4.652 4.652 5.485 -0.833 RESID 91 (T): C 176.640 176.640 175.625 1.015 RESID 91 (T): CA 60.620 60.620 59.196 1.424 RESID 91 (T): CB 70.760 70.760 71.596 -0.836 RESID 91 (T): H 8.745 8.745 8.611 0.134 RESID 92 (F): N 119.220 119.220 122.461 -3.241 RESID 92 (F): HA 4.320 4.320 4.041 0.279 RESID 92 (F): C 178.830 178.830 175.304 3.526 RESID 92 (F): CA 58.200 58.200 61.479 -3.279 RESID 92 (F): CB 36.020 36.020 39.249 -3.229 RESID 92 (F): H 9.378 9.378 9.238 0.140 RESID 93 (A): N 118.700 118.700 118.930 -0.230 RESID 93 (A): HA 4.234 4.234 4.083 0.151 RESID 93 (A): C 179.900 179.900 178.128 1.772 RESID 93 (A): CA 54.270 54.270 53.908 0.362 RESID 93 (A): CB 19.170 19.170 18.992 0.178 RESID 93 (A): H 8.036 8.036 8.605 -0.569 RESID 94 (E): N 118.280 118.280 118.108 0.172 RESID 94 (E): HA 3.966 3.966 4.124 -0.158 RESID 94 (E): C 177.370 177.370 178.175 -0.805 RESID 94 (E): CA 58.000 58.000 57.332 0.668 RESID 94 (E): CB 30.250 30.250 29.353 0.897 RESID 94 (E): H 7.455 7.455 7.590 -0.135 RESID 95 (L): N 117.740 117.740 122.731 -4.991 RESID 95 (L): HA 3.840 3.840 3.946 -0.106 RESID 95 (L): C 177.290 177.290 175.135 2.155 RESID 95 (L): CA 59.900 59.900 59.491 0.409 RESID 95 (L): H 7.121 7.121 7.457 -0.336 RESID 96 (P): C 179.870 179.870 178.652 1.218 RESID 96 (P): CA 65.800 65.800 65.622 0.178 RESID 96 (P): CB 31.600 31.600 31.254 0.346 RESID 97 (Q): N 114.090 114.090 116.728 -2.638 RESID 97 (Q): HA 4.187 4.187 4.065 0.122 RESID 97 (Q): C 177.900 177.900 178.673 -0.773 RESID 97 (Q): CA 57.670 57.670 58.879 -1.209 RESID 97 (Q): CB 29.000 29.000 28.723 0.277 RESID 97 (Q): H 7.787 7.787 7.987 -0.200 RESID 98 (L): N 119.820 119.820 115.190 4.630 RESID 98 (L): HA 3.915 3.915 4.409 -0.494 RESID 98 (L): C 178.030 178.030 177.718 0.312 RESID 98 (L): CA 57.670 57.670 57.297 0.373 RESID 98 (L): CB 42.440 42.440 41.065 1.375 RESID 98 (L): H 8.086 8.086 8.241 -0.155 RESID 99 (A): N 118.210 118.210 121.416 -3.206 RESID 99 (A): HA 3.807 3.807 4.037 -0.230 RESID 99 (A): C 177.090 177.090 179.227 -2.137 RESID 99 (A): CA 54.730 54.730 54.794 -0.064 RESID 99 (A): CB 18.400 18.400 18.011 0.389 RESID 99 (A): H 7.349 7.349 7.567 -0.218 RESID 100 (N): N 112.410 112.410 117.490 -5.080 RESID 100 (N): HA 4.374 4.374 4.377 -0.003 RESID 100 (N): C 176.240 176.240 177.663 -1.423 RESID 100 (N): CA 54.270 54.270 56.581 -2.311 RESID 100 (N): CB 38.620 38.620 38.283 0.337 RESID 100 (N): H 7.443 7.443 7.587 -0.144 RESID 101 (M): N 115.650 115.650 120.764 -5.114 RESID 101 (M): HA 3.738 3.738 4.078 -0.340 RESID 101 (M): C 176.070 176.070 178.371 -2.301 RESID 101 (M): CA 59.510 59.510 59.386 0.123 RESID 101 (M): CB 35.170 35.170 32.539 2.631 RESID 101 (M): H 7.733 7.733 8.031 -0.298 RESID 102 (N): N 114.600 114.600 117.988 -3.388 RESID 102 (N): HA 4.832 4.832 4.400 0.432 RESID 102 (N): C 174.870 174.870 177.916 -3.046 RESID 102 (N): CA 53.610 53.610 56.623 -3.013 RESID 102 (N): CB 42.930 42.930 38.527 4.403 RESID 102 (N): H 7.189 7.189 8.529 -1.340 RESID 103 (S): C 175.690 175.690 176.444 -0.754 RESID 103 (S): CA 61.540 61.540 61.194 0.346 RESID 103 (S): CB 63.350 63.350 62.463 0.887 RESID 104 (D): N 121.490 121.490 123.073 -1.583 RESID 104 (D): HA 4.750 4.750 4.505 0.245 RESID 104 (D): C 176.290 176.290 177.050 -0.760 RESID 104 (D): CA 56.560 56.560 56.402 0.158 RESID 104 (D): CB 41.330 41.330 40.884 0.446 RESID 104 (D): H 8.761 8.761 7.905 0.856 RESID 105 (A): N 121.330 121.330 118.455 2.875 RESID 105 (A): HA 4.352 4.352 4.326 0.026 RESID 105 (A): C 175.950 175.950 177.390 -1.440 RESID 105 (A): CA 51.970 51.970 52.214 -0.244 RESID 105 (A): CB 18.890 18.890 20.445 -1.555 RESID 105 (A): H 7.847 7.847 7.562 0.285 RESID 106 (A): N 120.580 120.580 120.539 0.041 RESID 106 (A): HA 4.117 4.117 4.558 -0.441 RESID 106 (A): C 178.440 178.440 178.049 0.391 RESID 106 (A): CA 54.460 54.460 52.255 2.205 RESID 106 (A): CB 19.200 19.200 20.967 -1.767 RESID 106 (A): H 7.183 7.183 7.393 -0.210 RESID 107 (G): N 106.130 106.130 107.462 -1.332 RESID 107 (G): C 174.310 174.310 173.166 1.144 RESID 107 (G): CA 45.750 45.750 45.516 0.234 RESID 107 (G): H 8.554 8.554 8.564 -0.010 RESID 108 (V): N 121.330 121.330 113.967 7.363 RESID 108 (V): HA 4.525 4.525 4.513 0.012 RESID 108 (V): C 174.360 174.360 173.602 0.758 RESID 108 (V): CA 61.740 61.740 59.023 2.717 RESID 108 (V): CB 32.950 32.950 34.425 -1.476 RESID 108 (V): H 7.806 7.806 7.227 0.579 RESID 109 (N): N 124.120 124.120 119.342 4.778 RESID 109 (N): HA 4.991 4.991 4.970 0.021 RESID 109 (N): C 172.880 172.880 173.847 -0.967 RESID 109 (N): CA 52.830 52.830 52.150 0.680 RESID 109 (N): CB 42.690 42.690 40.521 2.169 RESID 109 (N): H 8.617 8.617 8.535 0.082 RESID 110 (L): N 124.250 124.250 126.516 -2.266 RESID 110 (L): HA 4.768 4.768 4.550 0.218 RESID 110 (L): C 173.470 173.470 175.685 -2.215 RESID 110 (L): CA 54.990 54.990 54.142 0.848 RESID 110 (L): CB 45.600 45.600 44.745 0.855 RESID 110 (L): H 7.885 7.885 8.519 -0.634 RESID 111 (S): N 116.380 116.380 118.107 -1.727 RESID 111 (S): HA 4.711 4.711 4.843 -0.132 RESID 111 (S): C 172.350 172.350 172.010 0.340 RESID 111 (S): CA 56.890 56.890 57.361 -0.471 RESID 111 (S): CB 66.410 66.410 66.081 0.329 RESID 111 (S): H 8.681 8.681 8.711 -0.030 RESID 112 (L): N 125.080 125.080 119.267 5.813 RESID 112 (L): HA 5.078 5.078 5.408 -0.330 RESID 112 (L): C 174.950 174.950 175.351 -0.401 RESID 112 (L): CA 53.480 53.480 53.839 -0.359 RESID 112 (L): CB 46.060 46.060 45.794 0.266 RESID 112 (L): H 8.482 8.482 8.102 0.380 RESID 113 (R): N 119.310 119.310 120.099 -0.789 RESID 113 (R): HA 4.835 4.835 4.975 -0.140 RESID 113 (R): C 173.170 173.170 174.780 -1.610 RESID 113 (R): CA 54.530 54.530 54.258 0.272 RESID 113 (R): CB 34.090 34.090 34.763 -0.673 RESID 113 (R): H 8.471 8.471 9.091 -0.620 RESID 114 (R): N 122.950 122.950 122.155 0.795 RESID 114 (R): HA 5.274 5.274 4.715 0.559 RESID 114 (R): C 175.810 175.810 175.612 0.198 RESID 114 (R): CA 54.660 54.660 56.237 -1.577 RESID 114 (R): CB 32.870 32.870 31.349 1.521 RESID 114 (R): H 8.976 8.976 8.752 0.224 RESID 115 (N): N 126.960 126.960 124.220 2.740 RESID 115 (N): HA 4.912 4.912 4.889 0.023 RESID 115 (N): C 175.230 175.230 174.976 0.254 RESID 115 (N): CA 51.910 51.910 52.099 -0.188 RESID 115 (N): CB 39.970 39.970 39.937 0.033 RESID 115 (N): H 9.446 9.446 9.005 0.441 RESID 116 (G): N 116.850 116.850 114.800 2.050 RESID 116 (G): H 9.171 9.171 8.766 0.405 RESID 117 (N): N 125.360 125.360 122.767 2.593 RESID 117 (N): HA 4.425 4.425 4.942 -0.517 RESID 117 (N): C 172.050 172.050 174.507 -2.457 RESID 117 (N): CA 53.090 53.090 52.035 1.055 RESID 117 (N): CB 38.690 38.690 40.380 -1.690 RESID 117 (N): H 8.802 8.802 8.148 0.654 RESID 118 (I): N 118.420 118.420 116.521 1.899 RESID 118 (I): HA 4.613 4.613 4.489 0.124 RESID 118 (I): C 174.560 174.560 173.446 1.114 RESID 118 (I): CA 60.160 60.160 60.420 -0.260 RESID 118 (I): CB 40.180 40.180 40.352 -0.172 RESID 118 (I): H 7.661 7.661 7.967 -0.306 RESID 119 (V): N 127.270 127.270 123.529 3.741 RESID 119 (V): HA 4.778 4.778 4.939 -0.161 RESID 119 (V): C 174.400 174.400 175.508 -1.108 RESID 119 (V): CA 62.130 62.130 60.752 1.378 RESID 119 (V): CB 34.290 34.290 33.954 0.336 RESID 119 (V): H 8.921 8.921 8.886 0.035 RESID 120 (I): N 125.190 125.190 122.080 3.110 RESID 120 (I): HA 4.642 4.642 4.999 -0.357 RESID 120 (I): C 174.760 174.760 173.702 1.058 RESID 120 (I): CA 61.080 61.080 59.270 1.810 RESID 120 (I): CB 42.340 42.340 40.314 2.026 RESID 120 (I): H 8.966 8.966 9.211 -0.245 RESID 121 (L): N 130.790 130.790 126.285 4.505 RESID 121 (L): HA 5.255 5.255 5.169 0.086 RESID 121 (L): C 175.620 175.620 174.389 1.231 RESID 121 (L): CA 53.870 53.870 53.498 0.372 RESID 121 (L): CB 45.380 45.380 45.660 -0.280 RESID 121 (L): H 9.469 9.469 9.223 0.246 RESID 122 (E): N 127.240 127.240 126.751 0.489 RESID 122 (E): HA 5.065 5.065 5.022 0.043 RESID 122 (E): C 175.150 175.150 174.590 0.560 RESID 122 (E): CA 55.380 55.380 54.881 0.499 RESID 122 (E): CB 33.820 33.820 34.013 -0.193 RESID 122 (E): H 8.737 8.737 9.234 -0.497 RESID 123 (G): N 110.660 110.660 112.528 -1.868 RESID 123 (G): C 172.210 172.210 172.104 0.106 RESID 123 (G): CA 45.360 45.360 44.643 0.717 RESID 123 (G): H 8.926 8.926 9.127 -0.201 RESID 124 (R): N 122.760 122.760 122.641 0.119 RESID 124 (R): HA 4.971 4.971 4.755 0.216 RESID 124 (R): C 173.450 173.450 173.871 -0.421 RESID 124 (R): CA 55.640 55.640 54.543 1.097 RESID 124 (R): CB 34.020 34.020 34.590 -0.570 RESID 124 (R): H 8.960 8.960 8.946 0.014 RESID 125 (A): N 125.310 125.310 125.683 -0.373 RESID 125 (A): HA 4.802 4.802 4.714 0.088 RESID 125 (A): C 174.180 174.180 174.487 -0.307 RESID 125 (A): CA 51.060 51.060 51.021 0.039 RESID 125 (A): CB 22.120 22.120 22.076 0.044 RESID 125 (A): H 8.798 8.798 9.086 -0.288 RESID 126 (D): N 122.090 122.090 125.426 -3.336 RESID 126 (D): HA 4.685 4.685 4.863 -0.178 RESID 126 (D): C 175.550 175.550 176.131 -0.581 RESID 126 (D): CA 53.550 53.550 53.211 0.339 RESID 126 (D): CB 40.850 40.850 42.080 -1.230 RESID 126 (D): H 8.538 8.538 8.901 -0.363 RESID 127 (L): N 126.040 126.040 127.760 -1.720 RESID 127 (L): HA 4.715 4.715 4.729 -0.014 RESID 127 (L): C 179.010 179.010 177.750 1.260 RESID 127 (L): CA 54.920 54.920 53.813 1.107 RESID 127 (L): CB 40.180 40.180 40.271 -0.091 RESID 127 (L): H 7.633 7.633 8.621 -0.988 RESID 128 (T): N 117.300 117.300 112.478 4.822 RESID 128 (T): HA 3.431 3.431 4.089 -0.658 RESID 128 (T): C 176.060 176.060 176.465 -0.405 RESID 128 (T): CA 66.910 66.910 65.490 1.420 RESID 128 (T): CB 69.320 69.320 68.684 0.636 RESID 128 (T): H 8.946 8.946 7.550 1.396 RESID 129 (S): N 114.130 114.130 116.835 -2.705 RESID 129 (S): HA 4.438 4.438 4.443 -0.005 RESID 129 (S): C 173.830 173.830 174.208 -0.378 RESID 129 (S): CA 58.980 58.980 58.821 0.159 RESID 129 (S): CB 63.840 63.840 63.369 0.471 RESID 129 (S): H 8.562 8.562 8.210 0.352 RESID 130 (V): N 122.310 122.310 122.534 -0.224 RESID 130 (V): HA 4.022 4.022 4.036 -0.014 RESID 130 (V): C 175.000 175.000 175.569 -0.569 RESID 130 (V): CA 62.590 62.590 63.029 -0.439 RESID 130 (V): CB 31.930 31.930 33.134 -1.204 RESID 130 (V): H 7.425 7.425 7.287 0.138 RESID 133 (P): C 177.250 177.250 176.449 0.801 RESID 133 (P): CA 64.420 64.420 63.660 0.760 RESID 133 (P): CB 32.260 32.260 32.199 0.061 RESID 134 (D): N 117.360 117.360 117.830 -0.470 RESID 134 (D): HA 4.846 4.846 4.706 0.140 RESID 134 (D): C 175.760 175.760 175.193 0.567 RESID 134 (D): CA 53.940 53.940 52.635 1.305 RESID 134 (D): CB 41.870 41.870 41.172 0.698 RESID 134 (D): H 8.348 8.348 7.922 0.426 RESID 135 (A): N 123.540 123.540 121.730 1.810 RESID 135 (A): HA 4.283 4.283 4.583 -0.300 RESID 135 (A): C 176.200 176.200 175.746 0.454 RESID 135 (A): CA 54.270 54.270 51.158 3.112 RESID 135 (A): CB 19.890 19.890 21.131 -1.240 RESID 135 (A): H 7.338 7.338 7.137 0.201 RESID 136 (D): N 124.730 124.730 120.043 4.687 RESID 136 (D): HA 4.669 4.669 5.093 -0.424 RESID 136 (D): C 173.480 173.480 174.645 -1.165 RESID 136 (D): CA 53.220 53.220 53.635 -0.415 RESID 136 (D): CB 42.540 42.540 45.353 -2.813 RESID 136 (D): H 8.066 8.066 8.294 -0.228 RESID 137 (V): N 125.150 125.150 123.902 1.248 RESID 137 (V): HA 5.207 5.207 4.903 0.304 RESID 137 (V): C 174.550 174.550 174.436 0.114 RESID 137 (V): CA 61.020 61.020 61.160 -0.140 RESID 137 (V): CB 33.350 33.350 33.787 -0.437 RESID 137 (V): H 8.764 8.764 8.808 -0.044 RESID 138 (E): N 126.880 126.880 127.315 -0.435 RESID 138 (E): HA 5.424 5.424 5.435 -0.011 RESID 138 (E): C 173.470 173.470 174.400 -0.930 RESID 138 (E): CA 55.250 55.250 54.580 0.670 RESID 138 (E): CB 36.250 36.250 33.752 2.498 RESID 138 (E): H 8.521 8.521 9.401 -0.880 RESID 139 (L): N 126.920 126.920 127.606 -0.686 RESID 139 (L): HA 5.597 5.597 5.552 0.045 RESID 139 (L): C 174.620 174.620 174.960 -0.340 RESID 139 (L): CA 53.480 53.480 53.488 -0.008 RESID 139 (L): CB 46.330 46.330 45.037 1.293 RESID 139 (L): H 8.917 8.917 9.309 -0.392 RESID 140 (T): N 124.170 124.170 124.210 -0.040 RESID 140 (T): HA 5.452 5.452 5.239 0.213 RESID 140 (T): C 173.350 173.350 172.955 0.395 RESID 140 (T): CA 62.520 62.520 61.517 1.003 RESID 140 (T): CB 71.080 71.080 71.483 -0.403 RESID 140 (T): H 9.026 9.026 9.439 -0.413 RESID 141 (V): N 126.100 126.100 126.549 -0.449 RESID 141 (V): HA 4.803 4.803 5.420 -0.617 RESID 141 (V): C 172.450 172.450 173.832 -1.382 RESID 141 (V): CA 61.150 61.150 60.105 1.045 RESID 141 (V): CB 35.100 35.100 34.788 0.312 RESID 141 (V): H 9.670 9.670 9.365 0.305 RESID 142 (A): N 129.650 129.650 130.133 -0.483 RESID 142 (A): HA 5.301 5.301 4.917 0.384 RESID 142 (A): C 175.870 175.870 175.411 0.459 RESID 142 (A): CA 50.470 50.470 49.878 0.592 RESID 142 (A): CB 21.710 21.710 21.655 0.055 RESID 142 (A): H 8.770 8.770 9.144 -0.374 RESID 143 (F): N 120.760 120.760 118.616 2.144 RESID 143 (F): HA 4.665 4.665 5.559 -0.894 RESID 143 (F): C 174.760 174.760 173.751 1.009 RESID 143 (F): CA 56.490 56.490 54.231 2.259 RESID 143 (F): CB 41.260 41.260 41.422 -0.162 RESID 143 (F): H 9.313 9.313 8.770 0.543 RESID 144 (P): HA 4.607 4.607 4.484 0.123 RESID 144 (P): C 174.230 174.230 175.806 -1.576 RESID 144 (P): CA 63.440 63.440 63.402 0.038 RESID 144 (P): CB 30.500 30.500 29.546 0.954 RESID 145 (A): N 119.630 119.630 121.953 -2.323 RESID 145 (A): HA 4.407 4.407 4.698 -0.291 RESID 145 (A): C 174.040 174.040 175.596 -1.556 RESID 145 (A): CA 50.400 50.400 51.154 -0.754 RESID 145 (A): CB 23.810 23.810 20.845 2.965 RESID 145 (A): H 7.234 7.234 8.392 -1.158 RESID 146 (A): N 117.290 117.290 120.838 -3.548 RESID 146 (A): HA 3.677 3.677 4.844 -1.167 RESID 146 (A): C 177.360 177.360 174.931 2.429 RESID 146 (A): CA 53.220 53.220 52.285 0.935 RESID 146 (A): CB 18.670 18.670 21.177 -2.507 RESID 146 (A): H 8.190 8.190 8.014 0.176 RESID 147 (V): N 120.660 120.660 122.997 -2.337 RESID 147 (V): HA 3.971 3.971 4.213 -0.242 RESID 147 (V): C 177.840 177.840 176.266 1.574 RESID 147 (V): CA 62.520 62.520 61.638 0.882 RESID 147 (V): CB 32.600 32.600 33.715 -1.115 RESID 147 (V): H 8.153 8.153 8.906 -0.753 RESID 148 (T): N 121.820 121.820 121.299 0.521 RESID 148 (T): HA 4.250 4.250 4.502 -0.252 RESID 148 (T): C 175.570 175.570 175.259 0.311 RESID 148 (T): CA 63.110 63.110 62.725 0.385 RESID 148 (T): CB 68.780 68.780 69.635 -0.855 RESID 148 (T): H 9.060 9.060 8.773 0.287 RESID 149 (S): N 114.900 114.900 115.586 -0.686 RESID 149 (S): HA 4.604 4.604 4.758 -0.154 RESID 149 (S): C 172.740 172.740 172.037 0.703 RESID 149 (S): CA 57.670 57.670 58.633 -0.963 RESID 149 (S): CB 65.060 65.060 66.155 -1.095 RESID 149 (S): H 7.277 7.277 7.943 -0.666 RESID 150 (T): N 117.480 117.480 116.712 0.768 RESID 150 (T): HA 5.180 5.180 4.690 0.490 RESID 150 (T): C 171.280 171.280 173.259 -1.979 RESID 150 (T): CA 60.880 60.880 61.115 -0.235 RESID 150 (T): CB 68.780 68.780 70.841 -2.061 RESID 150 (T): H 8.391 8.391 8.278 0.113 RESID 151 (N): N 122.630 122.630 123.469 -0.839 RESID 151 (N): HA 5.208 5.208 5.071 0.137 RESID 151 (N): C 176.840 176.840 174.193 2.647 RESID 151 (N): CA 52.370 52.370 52.264 0.106 RESID 151 (N): CB 38.760 38.760 39.739 -0.979 RESID 151 (N): H 8.258 8.258 9.098 -0.840 RESID 152 (G): N 112.460 112.460 111.627 0.833 RESID 152 (G): C 171.530 171.530 172.090 -0.560 RESID 152 (G): CA 42.610 42.610 45.555 -2.945 RESID 152 (G): H 8.936 8.936 8.166 0.770 RESID 153 (D): N 118.450 118.450 122.144 -3.694 RESID 153 (D): HA 4.641 4.641 4.811 -0.170 RESID 153 (D): C 175.820 175.820 175.462 0.358 RESID 153 (D): CA 53.480 53.480 51.637 1.843 RESID 153 (D): CB 41.800 41.800 41.985 -0.185 RESID 153 (D): H 8.152 8.152 8.048 0.104 RESID 154 (R): N 125.660 125.660 124.840 0.820 RESID 154 (R): HA 4.671 4.671 4.347 0.324 RESID 154 (R): C 176.270 176.270 175.816 0.454 RESID 154 (R): CA 55.970 55.970 56.109 -0.139 RESID 154 (R): CB 29.290 29.290 29.666 -0.376 RESID 154 (R): H 8.461 8.461 8.283 0.178 RESID 155 (I): N 126.290 126.290 124.003 2.287 RESID 155 (I): HA 4.029 4.029 3.958 0.071 RESID 155 (I): C 176.730 176.730 176.518 0.212 RESID 155 (I): CA 63.310 63.310 62.855 0.456 RESID 155 (I): CB 37.940 37.940 38.535 -0.595 RESID 155 (I): H 8.199 8.199 8.604 -0.405 RESID 156 (E): N 119.650 119.650 117.686 1.964 RESID 156 (E): HA 4.663 4.663 4.678 -0.015 RESID 156 (E): C 174.910 174.910 174.976 -0.066 RESID 156 (E): CA 54.460 54.460 53.234 1.226 RESID 156 (E): CB 31.790 31.790 30.187 1.603 RESID 156 (E): H 8.380 8.380 7.927 0.453 RESID 157 (P): HA 4.120 4.120 4.449 -0.329 RESID 157 (P): C 177.710 177.710 176.270 1.440 RESID 157 (P): CA 66.910 66.910 64.469 2.442 RESID 157 (P): CB 31.380 31.380 31.896 -0.516 RESID 158 (E): N 112.170 112.170 114.286 -2.116 RESID 158 (E): HA 4.541 4.541 4.488 0.053 RESID 158 (E): C 174.890 174.890 174.256 0.634 RESID 158 (E): CA 57.080 57.080 55.585 1.495 RESID 158 (E): CB 30.370 30.370 30.390 -0.020 RESID 158 (E): H 8.514 8.514 8.634 -0.120 RESID 159 (V): N 118.090 118.090 120.271 -2.181 RESID 159 (V): HA 5.244 5.244 4.570 0.674 RESID 159 (V): C 174.260 174.260 173.767 0.493 RESID 159 (V): CA 61.870 61.870 61.842 0.028 RESID 159 (V): CB 35.240 35.240 35.140 0.100 RESID 159 (V): H 7.489 7.489 7.148 0.341 RESID 160 (V): N 124.000 124.000 126.091 -2.091 RESID 160 (V): HA 4.897 4.897 4.483 0.414 RESID 160 (V): C 172.900 172.900 173.309 -0.409 RESID 160 (V): CA 59.050 59.050 59.955 -0.905 RESID 160 (V): CB 35.040 35.040 35.692 -0.652 RESID 160 (V): H 9.061 9.061 8.856 0.205 RESID 161 (Q): N 124.850 124.850 122.383 2.467 RESID 161 (Q): HA 5.669 5.669 5.254 0.415 RESID 161 (Q): C 174.090 174.090 173.454 0.636 RESID 161 (Q): CA 53.870 53.870 53.848 0.022 RESID 161 (Q): CB 36.590 36.590 33.465 3.125 RESID 161 (Q): H 8.729 8.729 8.436 0.293 RESID 162 (W): N 125.290 125.290 123.966 1.324 RESID 162 (W): HA 4.932 4.932 5.074 -0.142 RESID 162 (W): C 174.970 174.970 174.912 0.058 RESID 162 (W): CA 58.980 58.980 55.891 3.089 RESID 162 (W): CB 33.210 33.210 33.127 0.083 RESID 162 (W): H 9.737 9.737 9.560 0.177 RESID 163 (K): N 124.450 124.450 123.763 0.687 RESID 163 (K): HA 4.949 4.949 5.007 -0.058 RESID 163 (K): C 176.600 176.600 175.387 1.213 RESID 163 (K): CA 55.380 55.380 55.457 -0.077 RESID 163 (K): CB 32.200 32.200 33.463 -1.263 RESID 163 (K): H 8.607 8.607 8.527 0.080 RESID 164 (L): N 126.720 126.720 126.416 0.304 RESID 164 (L): HA 4.412 4.412 4.672 -0.260 RESID 164 (L): C 176.240 176.240 176.075 0.165 RESID 164 (L): CA 55.710 55.710 52.984 2.726 RESID 164 (L): CB 42.070 42.070 42.745 -0.675 RESID 164 (L): H 8.421 8.421 9.138 -0.717 RESID 165 (K): N 124.100 124.100 124.384 -0.284 RESID 165 (K): HA 4.567 4.567 4.790 -0.223 RESID 165 (K): C 174.700 174.700 174.786 -0.086 RESID 165 (K): CA 54.140 54.140 52.885 1.255 RESID 165 (K): CB 33.070 33.070 34.018 -0.948 RESID 165 (K): H 8.478 8.478 8.585 -0.107 RESID 166 (P): HA 4.308 4.308 4.171 0.137 RESID 166 (P): C 176.680 176.680 177.371 -0.691 RESID 166 (P): CA 63.570 63.570 63.270 0.300 RESID 166 (P): CB 32.940 32.940 31.988 0.952 RESID 167 (G): N 108.330 108.330 109.144 -0.814 RESID 167 (G): C 173.420 173.420 174.021 -0.601 RESID 167 (G): CA 46.210 46.210 45.491 0.719 RESID 167 (G): H 7.569 7.569 8.627 -1.058 RESID 168 (V): N 109.980 109.980 115.474 -5.494 RESID 168 (V): HA 4.788 4.788 4.656 0.132 RESID 168 (V): C 176.480 176.480 174.540 1.940 RESID 168 (V): CA 59.050 59.050 59.820 -0.770 RESID 168 (V): CB 37.200 37.200 34.220 2.980 RESID 168 (V): H 6.866 6.866 7.374 -0.508 RESID 169 (V): N 125.260 125.260 121.136 4.124 RESID 169 (V): HA 4.753 4.753 5.029 -0.276 RESID 169 (V): C 176.760 176.760 174.821 1.939 RESID 169 (V): CA 62.650 62.650 60.136 2.514 RESID 169 (V): CB 32.150 32.150 34.187 -2.037 RESID 169 (V): H 8.860 8.860 8.378 0.482 RESID 170 (S): N 124.570 124.570 123.341 1.229 RESID 170 (S): HA 4.986 4.986 4.961 0.025 RESID 170 (S): C 172.580 172.580 172.219 0.361 RESID 170 (S): CA 59.120 59.120 57.309 1.812 RESID 170 (S): CB 66.220 66.220 66.694 -0.474 RESID 170 (S): H 8.861 8.861 9.321 -0.460 RESID 171 (T): N 114.410 114.410 115.623 -1.213 RESID 171 (T): HA 4.854 4.854 4.851 0.003 RESID 171 (T): C 174.240 174.240 173.121 1.119 RESID 171 (T): CA 60.820 60.820 61.039 -0.219 RESID 171 (T): CB 71.260 71.260 70.421 0.839 RESID 171 (T): H 8.426 8.426 8.357 0.069 RESID 172 (M): N 123.120 123.120 125.023 -1.903 RESID 172 (M): HA 4.641 4.641 4.865 -0.224 RESID 172 (M): C 174.230 174.230 173.835 0.395 RESID 172 (M): CA 55.380 55.380 53.912 1.468 RESID 172 (M): CB 35.690 35.690 35.142 0.548 RESID 172 (M): H 8.340 8.340 9.118 -0.778 RESID 173 (S): N 116.190 116.190 117.127 -0.937 RESID 173 (S): HA 5.369 5.369 5.350 0.019 RESID 173 (S): C 174.750 174.750 172.960 1.790 RESID 173 (S): CA 56.890 56.890 57.291 -0.401 RESID 173 (S): CB 65.960 65.960 67.384 -1.424 RESID 173 (S): H 8.587 8.587 8.503 0.084 RESID 174 (A): N 127.330 127.330 124.651 2.679 RESID 174 (A): HA 5.387 5.387 5.219 0.168 RESID 174 (A): C 174.260 174.260 174.963 -0.703 RESID 174 (A): CA 52.700 52.700 51.850 0.850 RESID 174 (A): CB 23.370 23.370 23.131 0.239 RESID 174 (A): H 9.026 9.026 9.215 -0.189 RESID 175 (Q): N 117.210 117.210 120.136 -2.926 RESID 175 (Q): HA 5.610 5.610 5.569 0.041 RESID 175 (Q): C 173.590 173.590 174.187 -0.597 RESID 175 (Q): CA 54.400 54.400 54.736 -0.336 RESID 175 (Q): CB 33.200 33.200 33.583 -0.383 RESID 175 (Q): H 8.379 8.379 8.981 -0.602 RESID 176 (A): N 122.060 122.060 124.393 -2.333 RESID 176 (A): HA 4.656 4.656 4.716 -0.060 RESID 176 (A): C 174.200 174.200 174.658 -0.458 RESID 176 (A): CA 51.710 51.710 51.426 0.284 RESID 176 (A): CB 24.360 24.360 22.603 1.757 RESID 176 (A): H 8.749 8.749 9.147 -0.398 RESID 177 (R): N 119.960 119.960 121.213 -1.253 RESID 177 (R): HA 5.534 5.534 4.432 1.102 RESID 177 (R): C 176.370 176.370 174.400 1.970 RESID 177 (R): CA 54.660 54.660 55.395 -0.735 RESID 177 (R): CB 32.610 32.610 31.744 0.866 RESID 177 (R): H 7.795 7.795 7.877 -0.082 RESID 178 (Y): N 121.900 121.900 119.962 1.938 RESID 178 (Y): HA 4.692 4.692 4.740 -0.048 RESID 178 (Y): C 173.740 173.740 175.857 -2.117 RESID 178 (Y): CA 58.260 58.260 56.651 1.609 RESID 178 (Y): CB 37.850 37.850 42.163 -4.313 RESID 178 (Y): H 8.574 8.574 8.594 -0.020 RESID 179 (T): N 116.560 116.560 116.060 0.500 RESID 179 (T): HA 3.723 3.723 4.202 -0.479 RESID 179 (T): C 173.170 173.170 174.387 -1.217 RESID 179 (T): CA 63.770 63.770 61.794 1.976 RESID 179 (T): CB 70.610 70.610 69.338 1.272 RESID 179 (T): H 8.254 8.254 8.440 -0.186 RESID 180 (D): N 125.790 125.790 126.920 -1.130 RESID 180 (D): HA 4.296 4.296 4.520 -0.224 RESID 180 (D): C 175.690 175.690 176.538 -0.848 RESID 180 (D): CA 51.910 51.910 53.948 -2.038 RESID 180 (D): CB 41.980 41.980 41.229 0.751 RESID 180 (D): H 8.175 8.175 8.479 -0.304 RESID 181 (P): HA 4.337 4.337 4.313 0.024 RESID 181 (P): C 177.880 177.880 176.777 1.103 RESID 181 (P): CA 64.490 64.490 64.419 0.071 RESID 181 (P): CB 32.220 32.220 31.956 0.264 RESID 182 (N): N 117.380 117.380 113.354 4.026 RESID 182 (N): HA 4.651 4.651 4.597 0.054 RESID 182 (N): C 175.950 175.950 174.656 1.294 RESID 182 (N): CA 54.590 54.590 53.151 1.439 RESID 182 (N): CB 39.030 39.030 37.776 1.254 RESID 182 (N): H 8.539 8.539 8.092 0.447 RESID 183 (T): N 112.320 112.320 112.818 -0.498 RESID 183 (T): HA 4.313 4.313 3.937 0.376 RESID 183 (T): C 174.800 174.800 173.711 1.089 RESID 183 (T): CA 62.520 62.520 63.308 -0.788 RESID 183 (T): CB 70.020 70.020 68.131 1.889 RESID 183 (T): H 7.733 7.733 7.599 0.134 RESID 184 (R): N 123.680 123.680 123.053 0.627 RESID 184 (R): HA 4.378 4.378 4.495 -0.117 RESID 184 (R): H 7.902 7.902 8.117 -0.215 N HA C CA CB H RESID 17 (E): -4.844 -0.413 0.798 1.173 0.080 -0.147 RESID 18 (N): -1.962 -0.237 1.079 0.478 -0.871 -0.107 RESID 19 (L): 1.008 -0.368 1.218 0.123 0.026 -0.587 RESID 20 (Y): -0.754 0.244 1.645 -0.671 0.661 -0.097 RESID 21 (F): -1.142 -0.159 1.750 1.306 -1.020 0.793 RESID 22 (Q): 2.073 -0.034 1.508 0.128 0.607 -0.411 RESID 23 (G): -4.047 ----- -1.057 -0.163 ----- -1.936 RESID 26 (L): ----- -0.454 -0.123 1.692 2.703 ----- RESID 27 (R): 3.324 -0.380 -1.395 0.748 1.331 -0.296 RESID 28 (V): 0.852 0.032 0.288 -0.193 1.910 0.337 RESID 29 (R): -1.909 0.170 -0.115 -0.195 1.940 -0.452 RESID 30 (A): -4.034 0.214 -0.440 0.187 1.792 -0.471 RESID 31 (S): -1.351 -0.210 0.260 -0.082 0.505 -0.168 RESID 32 (I): -1.204 0.529 0.740 0.102 0.176 -0.400 RESID 33 (T): 1.460 -0.389 -0.484 -0.042 0.465 0.544 RESID 34 (I): 0.310 -0.444 1.286 1.750 -0.215 -0.569 RESID 35 (S): -0.029 -0.063 -0.075 -0.524 1.289 0.323 RESID 36 (P): ----- ----- -1.331 -0.114 0.080 ----- RESID 37 (D): -3.321 0.078 -2.360 -0.227 -0.342 -0.294 RESID 38 (D): -0.104 -0.252 -1.495 0.295 -3.434 0.347 RESID 39 (L): -6.147 -0.304 3.192 -1.020 1.082 -0.296 RESID 40 (V): -5.841 0.071 0.184 1.152 0.269 0.693 RESID 41 (S): 2.427 0.311 -1.152 0.207 0.974 -0.259 RESID 42 (G): 3.055 ----- -0.160 1.670 ----- -0.131 RESID 43 (E): 0.455 0.125 0.552 -0.632 0.816 -0.360 RESID 44 (I): -1.804 0.057 -0.507 -0.183 3.116 0.066 RESID 45 (I): -1.207 -0.186 -0.090 2.108 3.692 -0.193 RESID 46 (A): -2.040 -0.239 -1.820 0.851 -0.245 -0.299 RESID 47 (A): -1.234 0.519 -1.272 0.496 2.845 -0.021 RESID 48 (A): -6.160 -0.098 -2.677 1.692 0.878 0.281 RESID 53 (S): ----- ----- 0.104 0.579 0.267 ----- RESID 54 (K): 1.376 -0.004 0.289 -0.232 0.546 0.196 RESID 55 (D): 0.776 0.051 0.052 -0.081 1.589 -0.034 RESID 56 (T): -3.955 0.052 2.035 -0.370 -0.078 0.252 RESID 57 (G): 1.533 ----- -0.179 1.180 ----- 1.062 RESID 58 (P): ----- 0.173 -1.135 0.686 0.543 ----- RESID 59 (A): -1.407 0.004 -0.199 0.073 0.977 0.408 RESID 60 (L): 0.662 0.241 -0.986 -0.839 -0.797 0.182 RESID 61 (D): -8.453 -0.245 1.135 0.147 -0.161 -1.038 RESID 62 (G): -1.808 ----- 0.299 0.165 ----- 0.515 RESID 63 (D): -2.419 -0.163 -0.303 1.209 0.601 0.044 RESID 64 (V): -7.884 -0.100 0.290 -0.388 1.861 -0.274 RESID 65 (P): ----- 0.210 ----- ----- ----- ----- RESID 66 (F): 1.237 0.319 ----- ----- ----- -1.353 RESID 67 (S): -1.505 -0.068 -0.996 0.264 ----- -0.244 RESID 68 (Q): 2.295 0.185 0.773 0.379 -0.268 0.620 RESID 69 (K): 1.002 0.026 0.292 1.950 0.186 0.240 RESID 70 (V): -3.070 0.259 -0.703 1.089 1.877 -0.107 RESID 71 (A): -3.960 0.206 0.876 0.469 1.670 -0.237 RESID 72 (V): 0.835 0.072 -0.073 0.073 0.462 0.531 RESID 73 (S): -0.365 0.144 1.160 0.396 0.003 0.444 RESID 74 (N): -0.709 0.076 -0.246 1.665 -0.265 0.142 RESID 75 (Y): -4.115 -0.035 -0.502 -0.578 2.321 -0.726 RESID 76 (D): 1.421 -0.359 0.181 0.769 -0.390 -0.182 RESID 77 (S): -0.678 -0.154 1.184 1.237 -0.370 -0.539 RESID 78 (D): 2.821 -0.085 -1.731 0.269 -0.222 0.095 RESID 79 (G): 3.036 ----- -0.178 0.147 ----- 0.375 RESID 80 (Y): -1.163 -0.578 0.423 0.379 0.098 0.028 RESID 81 (V): -0.472 -0.253 0.209 -0.123 0.828 -0.085 RESID 82 (G): -2.798 ----- 1.681 1.171 ----- -0.598 RESID 83 (S): 6.570 -0.068 -2.987 0.468 0.521 0.689 RESID 84 (Q): 0.928 0.087 -0.466 -0.103 -0.452 -0.088 RESID 85 (A): 1.685 0.644 0.853 -0.686 1.837 0.335 RESID 86 (V): -6.246 0.140 0.550 -0.699 2.019 -0.319 RESID 87 (F): -3.502 0.266 0.197 -0.490 -0.417 -0.567 RESID 88 (S): -1.606 0.234 -1.082 0.120 0.040 -0.608 RESID 89 (D): 1.052 -0.326 0.035 0.285 -0.880 -0.222 RESID 90 (L): 3.634 -0.550 1.187 2.071 -2.044 1.265 RESID 91 (T): -0.432 -0.833 1.015 1.424 -0.836 0.134 RESID 92 (F): -3.241 0.279 3.526 -3.279 -3.229 0.140 RESID 93 (A): -0.230 0.151 1.772 0.362 0.178 -0.569 RESID 94 (E): 0.172 -0.158 -0.805 0.668 0.897 -0.135 RESID 95 (L): -4.991 -0.106 2.155 0.409 ----- -0.336 RESID 96 (P): ----- ----- 1.218 0.178 0.346 ----- RESID 97 (Q): -2.638 0.122 -0.773 -1.209 0.277 -0.200 RESID 98 (L): 4.630 -0.494 0.312 0.373 1.375 -0.155 RESID 99 (A): -3.206 -0.230 -2.137 -0.064 0.389 -0.218 RESID 100 (N): -5.080 -0.003 -1.423 -2.311 0.337 -0.144 RESID 101 (M): -5.114 -0.340 -2.301 0.123 2.631 -0.298 RESID 102 (N): -3.388 0.432 -3.046 -3.013 4.403 -1.340 RESID 103 (S): ----- ----- -0.754 0.346 0.887 ----- RESID 104 (D): -1.583 0.245 -0.760 0.158 0.446 0.856 RESID 105 (A): 2.875 0.026 -1.440 -0.244 -1.555 0.285 RESID 106 (A): 0.041 -0.441 0.391 2.205 -1.767 -0.210 RESID 107 (G): -1.332 ----- 1.144 0.234 ----- -0.010 RESID 108 (V): 7.363 0.012 0.758 2.717 -1.476 0.579 RESID 109 (N): 4.778 0.021 -0.967 0.680 2.169 0.082 RESID 110 (L): -2.266 0.218 -2.215 0.848 0.855 -0.634 RESID 111 (S): -1.727 -0.132 0.340 -0.471 0.329 -0.030 RESID 112 (L): 5.813 -0.330 -0.401 -0.359 0.266 0.380 RESID 113 (R): -0.789 -0.140 -1.610 0.272 -0.673 -0.620 RESID 114 (R): 0.795 0.559 0.198 -1.577 1.521 0.224 RESID 115 (N): 2.740 0.023 0.254 -0.188 0.033 0.441 RESID 116 (G): 2.050 ----- ----- ----- ----- 0.405 RESID 117 (N): 2.593 -0.517 -2.457 1.055 -1.690 0.654 RESID 118 (I): 1.899 0.124 1.114 -0.260 -0.172 -0.306 RESID 119 (V): 3.741 -0.161 -1.108 1.378 0.336 0.035 RESID 120 (I): 3.110 -0.357 1.058 1.810 2.026 -0.245 RESID 121 (L): 4.505 0.086 1.231 0.372 -0.280 0.246 RESID 122 (E): 0.489 0.043 0.560 0.499 -0.193 -0.497 RESID 123 (G): -1.868 ----- 0.106 0.717 ----- -0.201 RESID 124 (R): 0.119 0.216 -0.421 1.097 -0.570 0.014 RESID 125 (A): -0.373 0.088 -0.307 0.039 0.044 -0.288 RESID 126 (D): -3.336 -0.178 -0.581 0.339 -1.230 -0.363 RESID 127 (L): -1.720 -0.014 1.260 1.107 -0.091 -0.988 RESID 128 (T): 4.822 -0.658 -0.405 1.420 0.636 1.396 RESID 129 (S): -2.705 -0.005 -0.378 0.159 0.471 0.352 RESID 130 (V): -0.224 -0.014 -0.569 -0.439 -1.204 0.138 RESID 133 (P): ----- ----- 0.801 0.760 0.061 ----- RESID 134 (D): -0.470 0.140 0.567 1.305 0.698 0.426 RESID 135 (A): 1.810 -0.300 0.454 3.112 -1.240 0.201 RESID 136 (D): 4.687 -0.424 -1.165 -0.415 -2.813 -0.228 RESID 137 (V): 1.248 0.304 0.114 -0.140 -0.437 -0.044 RESID 138 (E): -0.435 -0.011 -0.930 0.670 2.498 -0.880 RESID 139 (L): -0.686 0.045 -0.340 -0.008 1.293 -0.392 RESID 140 (T): -0.040 0.213 0.395 1.003 -0.403 -0.413 RESID 141 (V): -0.449 -0.617 -1.382 1.045 0.312 0.305 RESID 142 (A): -0.483 0.384 0.459 0.592 0.055 -0.374 RESID 143 (F): 2.144 -0.894 1.009 2.259 -0.162 0.543 RESID 144 (P): ----- 0.123 -1.576 0.038 0.954 ----- RESID 145 (A): -2.323 -0.291 -1.556 -0.754 2.965 -1.158 RESID 146 (A): -3.548 -1.167 2.429 0.935 -2.507 0.176 RESID 147 (V): -2.337 -0.242 1.574 0.882 -1.115 -0.753 RESID 148 (T): 0.521 -0.252 0.311 0.385 -0.855 0.287 RESID 149 (S): -0.686 -0.154 0.703 -0.963 -1.095 -0.666 RESID 150 (T): 0.768 0.490 -1.979 -0.235 -2.061 0.113 RESID 151 (N): -0.839 0.137 2.647 0.106 -0.979 -0.840 RESID 152 (G): 0.833 ----- -0.560 -2.945 ----- 0.770 RESID 153 (D): -3.694 -0.170 0.358 1.843 -0.185 0.104 RESID 154 (R): 0.820 0.324 0.454 -0.139 -0.376 0.178 RESID 155 (I): 2.287 0.071 0.212 0.456 -0.595 -0.405 RESID 156 (E): 1.964 -0.015 -0.066 1.226 1.603 0.453 RESID 157 (P): ----- -0.329 1.440 2.442 -0.516 ----- RESID 158 (E): -2.116 0.053 0.634 1.495 -0.020 -0.120 RESID 159 (V): -2.181 0.674 0.493 0.028 0.100 0.341 RESID 160 (V): -2.091 0.414 -0.409 -0.905 -0.652 0.205 RESID 161 (Q): 2.467 0.415 0.636 0.022 3.125 0.293 RESID 162 (W): 1.324 -0.142 0.058 3.089 0.083 0.177 RESID 163 (K): 0.687 -0.058 1.213 -0.077 -1.263 0.080 RESID 164 (L): 0.304 -0.260 0.165 2.726 -0.675 -0.717 RESID 165 (K): -0.284 -0.223 -0.086 1.255 -0.948 -0.107 RESID 166 (P): ----- 0.137 -0.691 0.300 0.952 ----- RESID 167 (G): -0.814 ----- -0.601 0.719 ----- -1.058 RESID 168 (V): -5.494 0.132 1.940 -0.770 2.980 -0.508 RESID 169 (V): 4.124 -0.276 1.939 2.514 -2.037 0.482 RESID 170 (S): 1.229 0.025 0.361 1.812 -0.474 -0.460 RESID 171 (T): -1.213 0.003 1.119 -0.219 0.839 0.069 RESID 172 (M): -1.903 -0.224 0.395 1.468 0.548 -0.778 RESID 173 (S): -0.937 0.019 1.790 -0.401 -1.424 0.084 RESID 174 (A): 2.679 0.168 -0.703 0.850 0.239 -0.189 RESID 175 (Q): -2.926 0.041 -0.597 -0.336 -0.383 -0.602 RESID 176 (A): -2.333 -0.060 -0.458 0.284 1.757 -0.398 RESID 177 (R): -1.253 1.102 1.970 -0.735 0.866 -0.082 RESID 178 (Y): 1.938 -0.048 -2.117 1.609 -4.313 -0.020 RESID 179 (T): 0.500 -0.479 -1.217 1.976 1.272 -0.186 RESID 180 (D): -1.130 -0.224 -0.848 -2.038 0.751 -0.304 RESID 181 (P): ----- 0.024 1.103 0.071 0.264 ----- RESID 182 (N): 4.026 0.054 1.294 1.439 1.254 0.447 RESID 183 (T): -0.498 0.376 1.089 -0.788 1.889 0.134 RESID 184 (R): 0.627 -0.117 ----- ----- ----- -0.215 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 149 Average Difference: 0.408 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 167 Average Difference: 0.029 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 157 Average Difference: -0.048 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 157 Average Difference: -0.394 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 145 Average Difference: -0.275 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 149 Average Difference: 0.077 +/- 0.497 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 122.031 -1.581 RESID 16 (R): HA 4.257 4.257 4.522 -0.265 RESID 16 (R): C 176.490 176.490 175.791 0.699 RESID 16 (R): CA 56.460 56.460 57.003 -0.543 RESID 16 (R): CB 30.980 30.980 32.138 -1.158 RESID 16 (R): H 8.246 8.246 9.056 -0.810 RESID 17 (E): N 121.190 121.190 118.657 2.533 RESID 17 (E): HA 4.178 4.178 4.516 -0.338 RESID 17 (E): C 176.230 176.230 174.789 1.441 RESID 17 (E): CA 57.270 57.270 56.077 1.193 RESID 17 (E): CB 30.180 30.180 31.096 -0.916 RESID 17 (E): H 8.598 8.598 8.414 0.184 RESID 18 (N): N 119.050 119.050 118.476 0.574 RESID 18 (N): HA 4.613 4.613 4.782 -0.169 RESID 18 (N): C 174.970 174.970 174.609 0.361 RESID 18 (N): CA 53.410 53.410 53.158 0.252 RESID 18 (N): CB 39.000 39.000 38.824 0.176 RESID 18 (N): H 8.347 8.347 8.436 -0.089 RESID 19 (L): N 122.080 122.080 121.941 0.139 RESID 19 (L): HA 4.180 4.180 4.461 -0.281 RESID 19 (L): C 176.930 176.930 175.910 1.020 RESID 19 (L): CA 55.570 55.570 55.079 0.491 RESID 19 (L): CB 42.620 42.620 40.519 2.101 RESID 19 (L): H 8.022 8.022 7.735 0.287 RESID 20 (Y): N 119.750 119.750 125.519 -5.769 RESID 20 (Y): HA 4.490 4.490 4.741 -0.251 RESID 20 (Y): C 175.560 175.560 173.343 2.217 RESID 20 (Y): CA 57.950 57.950 57.440 0.510 RESID 20 (Y): CB 38.850 38.850 39.516 -0.666 RESID 20 (Y): H 8.005 8.005 7.899 0.106 RESID 21 (F): N 121.300 121.300 122.781 -1.481 RESID 21 (F): HA 4.537 4.537 4.856 -0.319 RESID 21 (F): C 175.350 175.350 174.666 0.684 RESID 21 (F): CA 58.210 58.210 57.081 1.129 RESID 21 (F): CB 39.940 39.940 39.520 0.420 RESID 21 (F): H 8.118 8.118 8.234 -0.116 RESID 22 (Q): N 122.100 122.100 121.865 0.235 RESID 22 (Q): HA 4.257 4.257 4.582 -0.325 RESID 22 (Q): C 175.760 175.760 175.422 0.338 RESID 22 (Q): CA 56.020 56.020 54.188 1.832 RESID 22 (Q): CB 29.750 29.750 32.032 -2.282 RESID 22 (Q): H 8.202 8.202 8.075 0.127 RESID 23 (G): N 108.260 108.260 106.480 1.780 RESID 23 (G): C 173.340 173.340 173.433 -0.093 RESID 23 (G): CA 45.340 45.340 45.610 -0.270 RESID 23 (G): H 7.529 7.529 8.410 -0.881 RESID 26 (L): HA 4.882 4.882 5.533 -0.651 RESID 26 (L): C 175.590 175.590 175.263 0.327 RESID 26 (L): CA 55.430 55.430 54.437 0.993 RESID 26 (L): CB 46.040 46.040 42.893 3.147 RESID 27 (R): N 127.470 127.470 122.652 4.818 RESID 27 (R): HA 5.102 5.102 5.270 -0.168 RESID 27 (R): C 173.540 173.540 174.544 -1.004 RESID 27 (R): CA 55.200 55.200 54.538 0.662 RESID 27 (R): CB 34.210 34.210 33.931 0.279 RESID 27 (R): H 9.050 9.050 9.000 0.050 RESID 28 (V): N 126.200 126.200 124.007 2.193 RESID 28 (V): HA 5.181 5.181 4.871 0.310 RESID 28 (V): C 175.070 175.070 174.393 0.677 RESID 28 (V): CA 60.420 60.420 61.343 -0.923 RESID 28 (V): CB 34.950 34.950 33.269 1.681 RESID 28 (V): H 9.256 9.256 9.115 0.141 RESID 29 (R): N 125.660 125.660 128.651 -2.991 RESID 29 (R): HA 5.261 5.261 5.278 -0.017 RESID 29 (R): C 174.450 174.450 174.137 0.313 RESID 29 (R): CA 54.090 54.090 53.861 0.229 RESID 29 (R): CB 34.140 34.140 33.482 0.658 RESID 29 (R): H 8.896 8.896 9.282 -0.386 RESID 30 (A): N 126.340 126.340 131.394 -5.054 RESID 30 (A): HA 5.469 5.469 5.231 0.238 RESID 30 (A): C 175.320 175.320 175.505 -0.185 RESID 30 (A): CA 50.510 50.510 50.255 0.255 RESID 30 (A): CB 22.710 22.710 21.371 1.339 RESID 30 (A): H 8.904 8.904 9.395 -0.491 RESID 31 (S): N 119.770 119.770 121.091 -1.321 RESID 31 (S): HA 5.623 5.623 5.812 -0.189 RESID 31 (S): C 173.740 173.740 173.424 0.316 RESID 31 (S): CA 56.240 56.240 56.348 -0.108 RESID 31 (S): CB 64.840 64.840 64.487 0.353 RESID 31 (S): H 8.985 8.985 9.110 -0.125 RESID 32 (I): N 121.310 121.310 122.231 -0.921 RESID 32 (I): HA 5.247 5.247 4.656 0.591 RESID 32 (I): C 174.970 174.970 174.024 0.946 RESID 32 (I): CA 59.510 59.510 59.513 -0.003 RESID 32 (I): CB 41.850 41.850 41.894 -0.044 RESID 32 (I): H 8.936 8.936 9.329 -0.393 RESID 33 (T): N 122.930 122.930 121.346 1.584 RESID 33 (T): HA 4.881 4.881 5.280 -0.399 RESID 33 (T): C 172.590 172.590 173.056 -0.466 RESID 33 (T): CA 61.930 61.930 61.766 0.164 RESID 33 (T): CB 71.130 71.130 70.682 0.448 RESID 33 (T): H 9.679 9.679 9.082 0.597 RESID 34 (I): N 128.720 128.720 129.238 -0.518 RESID 34 (I): HA 4.615 4.615 4.734 -0.119 RESID 34 (I): C 175.170 175.170 174.030 1.140 RESID 34 (I): CA 60.680 60.680 59.331 1.349 RESID 34 (I): CB 40.430 40.430 39.842 0.588 RESID 34 (I): H 8.644 8.644 9.012 -0.368 RESID 35 (S): N 125.340 125.340 125.994 -0.654 RESID 35 (S): HA 4.897 4.897 4.903 -0.006 RESID 35 (S): C 173.700 173.700 173.282 0.418 RESID 35 (S): CA 56.370 56.370 56.077 0.293 RESID 35 (S): CB 64.510 64.510 62.138 2.372 RESID 35 (S): H 9.413 9.413 9.124 0.289 RESID 36 (P): C 175.420 175.420 176.480 -1.060 RESID 36 (P): CA 64.680 64.680 64.187 0.493 RESID 36 (P): CB 31.770 31.770 31.968 -0.198 RESID 37 (D): N 114.040 114.040 117.228 -3.188 RESID 37 (D): HA 4.642 4.642 4.625 0.017 RESID 37 (D): C 173.770 173.770 176.141 -2.371 RESID 37 (D): CA 53.490 53.490 53.899 -0.409 RESID 37 (D): CB 40.490 40.490 41.073 -0.583 RESID 37 (D): H 7.679 7.679 8.189 -0.510 RESID 38 (D): N 116.030 116.030 116.725 -0.695 RESID 38 (D): HA 3.969 3.969 4.257 -0.288 RESID 38 (D): C 172.640 172.640 174.270 -1.630 RESID 38 (D): CA 55.550 55.550 55.285 0.265 RESID 38 (D): CB 36.360 36.360 39.578 -3.218 RESID 38 (D): H 8.368 8.368 8.025 0.343 RESID 39 (L): N 113.820 113.820 114.083 -0.263 RESID 39 (L): HA 5.232 5.232 5.347 -0.115 RESID 39 (L): C 177.910 177.910 174.752 3.158 RESID 39 (L): CA 52.750 52.750 53.272 -0.522 RESID 39 (L): CB 45.250 45.250 45.181 0.070 RESID 39 (L): H 7.086 7.086 7.303 -0.217 RESID 40 (V): N 122.460 122.460 121.848 0.612 RESID 40 (V): HA 5.035 5.035 4.914 0.121 RESID 40 (V): C 175.160 175.160 175.438 -0.278 RESID 40 (V): CA 62.090 62.090 60.665 1.425 RESID 40 (V): CB 34.410 34.410 34.393 0.017 RESID 40 (V): H 10.020 10.020 8.979 1.041 RESID 41 (S): N 121.400 121.400 118.330 3.070 RESID 41 (S): HA 5.077 5.077 4.810 0.267 RESID 41 (S): C 171.710 171.710 172.736 -1.026 RESID 41 (S): CA 56.500 56.500 56.392 0.108 RESID 41 (S): CB 66.850 66.850 66.185 0.665 RESID 41 (S): H 8.858 8.858 9.242 -0.384 RESID 42 (G): N 108.790 108.790 105.712 3.078 RESID 42 (G): C 170.990 170.990 171.120 -0.130 RESID 42 (G): CA 47.100 47.100 45.469 1.631 RESID 42 (G): H 7.738 7.738 8.167 -0.429 RESID 43 (E): N 117.740 117.740 118.361 -0.621 RESID 43 (E): HA 5.418 5.418 5.285 0.133 RESID 43 (E): C 175.080 175.080 174.289 0.791 RESID 43 (E): CA 54.470 54.470 54.865 -0.395 RESID 43 (E): CB 34.550 34.550 33.142 1.407 RESID 43 (E): H 8.506 8.506 8.935 -0.429 RESID 44 (I): N 122.500 122.500 123.955 -1.455 RESID 44 (I): HA 5.020 5.020 4.946 0.074 RESID 44 (I): C 174.100 174.100 174.420 -0.320 RESID 44 (I): CA 59.930 59.930 60.230 -0.299 RESID 44 (I): CB 43.270 43.270 40.198 3.072 RESID 44 (I): H 9.355 9.355 9.238 0.117 RESID 45 (I): N 126.970 126.970 128.620 -1.650 RESID 45 (I): HA 4.211 4.211 4.562 -0.351 RESID 45 (I): C 173.920 173.920 173.839 0.081 RESID 45 (I): CA 60.690 60.690 59.530 1.160 RESID 45 (I): CB 41.580 41.580 39.967 1.613 RESID 45 (I): H 9.053 9.053 9.257 -0.204 RESID 46 (A): N 128.540 128.540 130.669 -2.129 RESID 46 (A): HA 4.950 4.950 5.101 -0.151 RESID 46 (A): C 173.270 173.270 175.162 -1.892 RESID 46 (A): CA 50.840 50.840 49.867 0.973 RESID 46 (A): CB 21.020 21.020 20.812 0.208 RESID 46 (A): H 8.611 8.611 9.222 -0.611 RESID 47 (A): N 124.920 124.920 126.945 -2.025 RESID 47 (A): HA 5.210 5.210 4.927 0.283 RESID 47 (A): C 173.720 173.720 175.067 -1.347 RESID 47 (A): CA 51.160 51.160 50.255 0.904 RESID 47 (A): CB 24.340 24.340 21.859 2.481 RESID 47 (A): H 9.068 9.068 8.938 0.130 RESID 48 (A): N 120.770 120.770 125.168 -4.398 RESID 48 (A): HA 5.609 5.609 5.917 -0.308 RESID 48 (A): C 173.850 173.850 176.077 -2.227 RESID 48 (A): CA 51.160 51.160 49.961 1.199 RESID 48 (A): CB 23.920 23.920 22.915 1.005 RESID 48 (A): H 9.460 9.460 9.194 0.266 RESID 53 (S): C 174.960 174.960 175.890 -0.930 RESID 53 (S): CA 61.450 61.450 60.666 0.784 RESID 53 (S): CB 63.490 63.490 63.678 -0.188 RESID 54 (K): N 120.010 120.010 118.005 2.005 RESID 54 (K): HA 4.434 4.434 4.497 -0.063 RESID 54 (K): C 176.020 176.020 176.205 -0.185 RESID 54 (K): CA 55.670 55.670 55.999 -0.329 RESID 54 (K): CB 32.790 32.790 33.607 -0.817 RESID 54 (K): H 8.065 8.065 7.813 0.252 RESID 55 (D): N 121.500 121.500 121.941 -0.441 RESID 55 (D): HA 4.570 4.570 4.817 -0.247 RESID 55 (D): C 176.210 176.210 174.994 1.216 RESID 55 (D): CA 54.590 54.590 53.989 0.601 RESID 55 (D): CB 42.120 42.120 41.764 0.356 RESID 55 (D): H 7.342 7.342 8.372 -1.030 RESID 56 (T): N 115.620 115.620 119.892 -4.272 RESID 56 (T): HA 4.351 4.351 4.517 -0.166 RESID 56 (T): C 175.850 175.850 173.849 2.001 RESID 56 (T): CA 61.770 61.770 60.863 0.907 RESID 56 (T): CB 69.370 69.370 69.743 -0.372 RESID 56 (T): H 8.279 8.279 8.075 0.204 RESID 57 (G): N 109.740 109.740 110.420 -0.680 RESID 57 (G): C 171.580 171.580 172.133 -0.553 RESID 57 (G): CA 45.570 45.570 44.932 0.638 RESID 57 (G): H 8.392 8.392 7.481 0.911 RESID 58 (P): HA 4.242 4.242 4.376 -0.134 RESID 58 (P): C 175.250 175.250 175.334 -0.084 RESID 58 (P): CA 63.580 63.580 63.192 0.388 RESID 58 (P): CB 32.650 32.650 32.527 0.123 RESID 59 (A): N 125.720 125.720 122.621 3.099 RESID 59 (A): HA 4.551 4.551 4.503 0.048 RESID 59 (A): C 177.290 177.290 176.616 0.674 RESID 59 (A): CA 50.910 50.910 51.007 -0.097 RESID 59 (A): CB 21.770 21.770 20.939 0.831 RESID 59 (A): H 8.519 8.519 8.143 0.376 RESID 60 (L): N 121.740 121.740 125.182 -3.442 RESID 60 (L): HA 4.784 4.784 4.282 0.502 RESID 60 (L): C 175.420 175.420 177.145 -1.725 RESID 60 (L): CA 53.280 53.280 54.679 -1.399 RESID 60 (L): CB 42.590 42.590 42.742 -0.152 RESID 60 (L): H 8.363 8.363 8.157 0.206 RESID 61 (D): N 117.480 117.480 124.510 -7.030 RESID 61 (D): HA 4.559 4.559 4.733 -0.174 RESID 61 (D): C 177.190 177.190 175.466 1.724 RESID 61 (D): CA 53.890 53.890 53.877 0.013 RESID 61 (D): CB 41.170 41.170 41.169 0.001 RESID 61 (D): H 7.758 7.758 8.737 -0.979 RESID 62 (G): N 109.820 109.820 111.770 -1.950 RESID 62 (G): C 173.360 173.360 172.755 0.605 RESID 62 (G): CA 45.130 45.130 45.114 0.016 RESID 62 (G): H 8.656 8.656 7.828 0.828 RESID 63 (D): N 121.160 121.160 124.301 -3.141 RESID 63 (D): HA 4.502 4.502 4.701 -0.199 RESID 63 (D): C 176.020 176.020 175.964 0.056 RESID 63 (D): CA 55.100 55.100 53.480 1.621 RESID 63 (D): CB 41.720 41.720 41.112 0.608 RESID 63 (D): H 8.099 8.099 8.213 -0.114 RESID 64 (V): N 114.530 114.530 120.974 -6.444 RESID 64 (V): HA 4.441 4.441 4.583 -0.142 RESID 64 (V): C 175.410 175.410 174.744 0.666 RESID 64 (V): CA 57.510 57.510 57.619 -0.109 RESID 64 (V): CB 33.800 33.800 33.621 0.179 RESID 64 (V): H 7.721 7.721 7.426 0.295 RESID 65 (P): HA 4.475 4.475 4.275 0.200 RESID 66 (F): N 113.770 113.770 113.586 0.184 RESID 66 (F): HA 5.285 5.285 4.997 0.288 RESID 66 (F): H 5.717 5.717 7.194 -1.477 RESID 67 (S): N 116.550 116.550 118.310 -1.760 RESID 67 (S): HA 4.037 4.037 4.056 -0.019 RESID 67 (S): C 175.300 175.300 176.465 -1.165 RESID 67 (S): CA 63.030 63.030 61.612 1.418 RESID 67 (S): H 7.521 7.521 7.825 -0.304 RESID 68 (Q): N 120.360 120.360 118.770 1.590 RESID 68 (Q): HA 4.421 4.421 4.212 0.209 RESID 68 (Q): C 177.110 177.110 176.645 0.465 RESID 68 (Q): CA 58.130 58.130 57.977 0.153 RESID 68 (Q): CB 27.340 27.340 28.020 -0.680 RESID 68 (Q): H 9.197 9.197 8.541 0.656 RESID 69 (K): N 118.620 118.620 116.718 1.902 RESID 69 (K): HA 4.598 4.598 4.581 0.017 RESID 69 (K): C 175.180 175.180 174.827 0.353 RESID 69 (K): CA 57.480 57.480 55.643 1.837 RESID 69 (K): CB 34.170 34.170 34.446 -0.276 RESID 69 (K): H 8.465 8.465 8.345 0.120 RESID 70 (V): N 117.230 117.230 119.962 -2.732 RESID 70 (V): HA 4.979 4.979 4.962 0.017 RESID 70 (V): C 173.500 173.500 174.068 -0.568 RESID 70 (V): CA 60.820 60.820 59.739 1.081 RESID 70 (V): CB 35.320 35.320 33.770 1.550 RESID 70 (V): H 7.585 7.585 7.708 -0.123 RESID 71 (A): N 129.280 129.280 132.726 -3.446 RESID 71 (A): HA 4.936 4.936 4.799 0.137 RESID 71 (A): C 177.020 177.020 176.217 0.803 RESID 71 (A): CA 51.320 51.320 50.712 0.609 RESID 71 (A): CB 21.190 21.190 19.802 1.388 RESID 71 (A): H 9.009 9.009 9.251 -0.242 RESID 72 (V): N 127.330 127.330 126.911 0.419 RESID 72 (V): HA 5.163 5.163 5.016 0.147 RESID 72 (V): C 175.860 175.860 175.786 0.074 RESID 72 (V): CA 61.880 61.880 61.849 0.031 RESID 72 (V): CB 33.630 33.630 32.432 1.198 RESID 72 (V): H 9.082 9.082 8.709 0.373 RESID 73 (S): N 122.040 122.040 124.041 -2.001 RESID 73 (S): HA 4.951 4.951 4.904 0.047 RESID 73 (S): C 173.460 173.460 172.855 0.605 RESID 73 (S): CA 57.220 57.220 56.833 0.387 RESID 73 (S): CB 66.700 66.700 66.096 0.604 RESID 73 (S): H 9.520 9.520 9.180 0.340 RESID 74 (N): N 119.030 119.030 118.685 0.345 RESID 74 (N): HA 5.005 5.005 4.970 0.035 RESID 74 (N): C 174.040 174.040 174.162 -0.122 RESID 74 (N): CA 54.590 54.590 53.075 1.515 RESID 74 (N): CB 39.580 39.580 39.943 -0.363 RESID 74 (N): H 8.713 8.713 8.470 0.243 RESID 75 (Y): N 124.580 124.580 121.447 3.133 RESID 75 (Y): HA 4.582 4.582 4.617 -0.035 RESID 75 (Y): C 173.570 173.570 173.691 -0.121 RESID 75 (Y): CA 57.480 57.480 57.588 -0.108 RESID 75 (Y): CB 42.490 42.490 41.152 1.338 RESID 75 (Y): H 8.409 8.409 9.110 -0.701 RESID 76 (D): N 128.860 128.860 130.635 -1.775 RESID 76 (D): HA 5.093 5.093 5.395 -0.302 RESID 76 (D): C 174.750 174.750 174.331 0.419 RESID 76 (D): CA 53.420 53.420 53.410 0.010 RESID 76 (D): CB 41.880 41.880 42.317 -0.437 RESID 76 (D): H 8.057 8.057 8.331 -0.274 RESID 77 (S): N 117.800 117.800 120.969 -3.169 RESID 77 (S): HA 4.373 4.373 4.582 -0.209 RESID 77 (S): C 174.680 174.680 173.294 1.386 RESID 77 (S): CA 58.980 58.980 58.177 0.803 RESID 77 (S): CB 65.220 65.220 64.584 0.636 RESID 77 (S): H 7.594 7.594 8.600 -1.006 RESID 78 (D): N 123.410 123.410 125.136 -1.726 RESID 78 (D): HA 4.347 4.347 4.456 -0.109 RESID 78 (D): C 174.720 174.720 176.189 -1.469 RESID 78 (D): CA 55.970 55.970 55.335 0.635 RESID 78 (D): CB 40.190 40.190 40.556 -0.366 RESID 78 (D): H 9.089 9.089 9.058 0.031 RESID 79 (G): N 105.240 105.240 102.014 3.226 RESID 79 (G): C 173.930 173.930 174.014 -0.084 RESID 79 (G): CA 45.420 45.420 45.074 0.346 RESID 79 (G): H 8.631 8.631 8.518 0.113 RESID 80 (Y): N 118.850 118.850 120.819 -1.969 RESID 80 (Y): HA 4.408 4.408 4.800 -0.392 RESID 80 (Y): C 175.200 175.200 174.849 0.351 RESID 80 (Y): CA 58.260 58.260 57.805 0.455 RESID 80 (Y): CB 40.730 40.730 40.405 0.325 RESID 80 (Y): H 8.228 8.228 8.114 0.114 RESID 81 (V): N 114.830 114.830 116.983 -2.153 RESID 81 (V): HA 5.346 5.346 5.605 -0.259 RESID 81 (V): C 175.580 175.580 175.399 0.181 RESID 81 (V): CA 59.310 59.310 59.181 0.129 RESID 81 (V): CB 35.590 35.590 33.570 2.020 RESID 81 (V): H 9.058 9.058 8.798 0.260 RESID 82 (G): N 110.680 110.680 114.177 -3.497 RESID 82 (G): C 174.230 174.230 172.142 2.088 RESID 82 (G): CA 46.930 46.930 45.790 1.140 RESID 82 (G): H 8.439 8.439 9.208 -0.769 RESID 83 (S): N 122.560 122.560 115.269 7.291 RESID 83 (S): HA 5.473 5.473 5.495 -0.022 RESID 83 (S): C 169.920 169.920 172.437 -2.517 RESID 83 (S): CA 58.130 58.130 56.600 1.530 RESID 83 (S): CB 67.720 67.720 65.821 1.899 RESID 83 (S): H 9.289 9.289 8.921 0.368 RESID 84 (Q): N 121.660 121.660 123.627 -1.967 RESID 84 (Q): HA 5.439 5.439 5.551 -0.112 RESID 84 (Q): C 173.290 173.290 174.028 -0.738 RESID 84 (Q): CA 53.350 53.350 53.356 -0.006 RESID 84 (Q): CB 32.750 32.750 33.149 -0.399 RESID 84 (Q): H 9.227 9.227 9.294 -0.067 RESID 85 (A): N 125.650 125.650 127.114 -1.464 RESID 85 (A): HA 5.647 5.647 5.047 0.600 RESID 85 (A): C 175.950 175.950 175.229 0.721 RESID 85 (A): CA 50.070 50.070 50.445 -0.375 RESID 85 (A): CB 23.150 23.150 21.114 2.036 RESID 85 (A): H 9.565 9.565 9.329 0.236 RESID 86 (V): N 120.460 120.460 126.007 -5.547 RESID 86 (V): HA 4.892 4.892 4.763 0.129 RESID 86 (V): C 175.330 175.330 174.644 0.686 RESID 86 (V): CA 61.020 61.020 60.985 0.035 RESID 86 (V): CB 34.580 34.580 32.880 1.700 RESID 86 (V): H 8.831 8.831 9.034 -0.203 RESID 87 (F): N 122.820 122.820 125.351 -2.531 RESID 87 (F): HA 6.118 6.118 5.841 0.277 RESID 87 (F): C 174.680 174.680 174.090 0.590 RESID 87 (F): CA 54.270 54.270 54.753 -0.483 RESID 87 (F): CB 42.700 42.700 43.036 -0.336 RESID 87 (F): H 8.367 8.367 8.997 -0.630 RESID 88 (S): N 114.380 114.380 117.216 -2.836 RESID 88 (S): HA 4.943 4.943 4.788 0.155 RESID 88 (S): C 172.100 172.100 172.895 -0.795 RESID 88 (S): CA 57.410 57.410 57.376 0.034 RESID 88 (S): CB 66.090 66.090 66.852 -0.762 RESID 88 (S): H 8.317 8.317 8.809 -0.492 RESID 89 (D): N 120.080 120.080 120.336 -0.256 RESID 89 (D): HA 4.026 4.026 4.334 -0.308 RESID 89 (D): C 175.650 175.650 174.167 1.483 RESID 89 (D): CA 56.040 56.040 55.562 0.478 RESID 89 (D): CB 38.980 38.980 40.366 -1.386 RESID 89 (D): H 8.373 8.373 8.632 -0.259 RESID 90 (L): N 120.920 120.920 116.418 4.502 RESID 90 (L): HA 4.327 4.327 4.681 -0.354 RESID 90 (L): C 177.990 177.990 176.322 1.668 RESID 90 (L): CA 55.910 55.910 53.609 2.301 RESID 90 (L): CB 42.610 42.610 45.679 -3.069 RESID 90 (L): H 9.440 9.440 8.305 1.135 RESID 91 (T): N 110.970 110.970 114.032 -3.062 RESID 91 (T): HA 4.652 4.652 4.894 -0.242 RESID 91 (T): C 176.640 176.640 175.815 0.825 RESID 91 (T): CA 60.620 60.620 59.570 1.050 RESID 91 (T): CB 70.760 70.760 71.021 -0.261 RESID 91 (T): H 8.745 8.745 8.537 0.208 RESID 92 (F): N 119.220 119.220 124.214 -4.994 RESID 92 (F): HA 4.320 4.320 4.045 0.275 RESID 92 (F): C 178.830 178.830 176.656 2.174 RESID 92 (F): CA 58.200 58.200 62.247 -4.047 RESID 92 (F): CB 36.020 36.020 39.193 -3.173 RESID 92 (F): H 9.378 9.378 8.500 0.878 RESID 93 (A): N 118.700 118.700 119.592 -0.892 RESID 93 (A): HA 4.234 4.234 4.006 0.228 RESID 93 (A): C 179.900 179.900 178.495 1.405 RESID 93 (A): CA 54.270 54.270 54.394 -0.124 RESID 93 (A): CB 19.170 19.170 18.368 0.802 RESID 93 (A): H 8.036 8.036 8.530 -0.494 RESID 94 (E): N 118.280 118.280 116.946 1.334 RESID 94 (E): HA 3.966 3.966 4.102 -0.136 RESID 94 (E): C 177.370 177.370 177.761 -0.391 RESID 94 (E): CA 58.000 58.000 57.523 0.477 RESID 94 (E): CB 30.250 30.250 28.855 1.395 RESID 94 (E): H 7.455 7.455 7.754 -0.299 RESID 95 (L): N 117.740 117.740 121.829 -4.089 RESID 95 (L): HA 3.840 3.840 4.020 -0.180 RESID 95 (L): C 177.290 177.290 175.302 1.988 RESID 95 (L): CA 59.900 59.900 59.389 0.511 RESID 95 (L): H 7.121 7.121 7.228 -0.107 RESID 96 (P): C 179.870 179.870 178.415 1.455 RESID 96 (P): CA 65.800 65.800 65.020 0.780 RESID 96 (P): CB 31.600 31.600 31.074 0.526 RESID 97 (Q): N 114.090 114.090 118.472 -4.382 RESID 97 (Q): HA 4.187 4.187 4.122 0.065 RESID 97 (Q): C 177.900 177.900 178.467 -0.567 RESID 97 (Q): CA 57.670 57.670 58.704 -1.034 RESID 97 (Q): CB 29.000 29.000 28.833 0.167 RESID 97 (Q): H 7.787 7.787 7.768 0.019 RESID 98 (L): N 119.820 119.820 115.484 4.336 RESID 98 (L): HA 3.915 3.915 4.453 -0.538 RESID 98 (L): C 178.030 178.030 177.736 0.294 RESID 98 (L): CA 57.670 57.670 57.034 0.636 RESID 98 (L): CB 42.440 42.440 41.080 1.361 RESID 98 (L): H 8.086 8.086 8.401 -0.315 RESID 99 (A): N 118.210 118.210 121.661 -3.451 RESID 99 (A): HA 3.807 3.807 3.996 -0.189 RESID 99 (A): C 177.090 177.090 179.098 -2.008 RESID 99 (A): CA 54.730 54.730 54.769 -0.039 RESID 99 (A): CB 18.400 18.400 18.057 0.343 RESID 99 (A): H 7.349 7.349 7.791 -0.442 RESID 100 (N): N 112.410 112.410 117.270 -4.860 RESID 100 (N): HA 4.374 4.374 4.347 0.027 RESID 100 (N): C 176.240 176.240 177.685 -1.445 RESID 100 (N): CA 54.270 54.270 56.528 -2.258 RESID 100 (N): CB 38.620 38.620 38.186 0.434 RESID 100 (N): H 7.443 7.443 7.635 -0.192 RESID 101 (M): N 115.650 115.650 121.218 -5.568 RESID 101 (M): HA 3.738 3.738 4.039 -0.301 RESID 101 (M): C 176.070 176.070 178.569 -2.499 RESID 101 (M): CA 59.510 59.510 59.324 0.186 RESID 101 (M): CB 35.170 35.170 32.570 2.600 RESID 101 (M): H 7.733 7.733 8.076 -0.343 RESID 102 (N): N 114.600 114.600 117.446 -2.846 RESID 102 (N): HA 4.832 4.832 4.380 0.452 RESID 102 (N): C 174.870 174.870 177.803 -2.933 RESID 102 (N): CA 53.610 53.610 56.306 -2.696 RESID 102 (N): CB 42.930 42.930 38.661 4.269 RESID 102 (N): H 7.189 7.189 8.241 -1.052 RESID 103 (S): C 175.690 175.690 176.323 -0.633 RESID 103 (S): CA 61.540 61.540 61.143 0.397 RESID 103 (S): CB 63.350 63.350 62.441 0.909 RESID 104 (D): N 121.490 121.490 123.234 -1.744 RESID 104 (D): HA 4.750 4.750 4.464 0.286 RESID 104 (D): C 176.290 176.290 177.153 -0.863 RESID 104 (D): CA 56.560 56.560 56.658 -0.098 RESID 104 (D): CB 41.330 41.330 40.899 0.431 RESID 104 (D): H 8.761 8.761 7.926 0.835 RESID 105 (A): N 121.330 121.330 118.876 2.454 RESID 105 (A): HA 4.352 4.352 4.502 -0.150 RESID 105 (A): C 175.950 175.950 177.497 -1.547 RESID 105 (A): CA 51.970 51.970 52.230 -0.260 RESID 105 (A): CB 18.890 18.890 19.980 -1.090 RESID 105 (A): H 7.847 7.847 7.616 0.231 RESID 106 (A): N 120.580 120.580 120.116 0.464 RESID 106 (A): HA 4.117 4.117 4.468 -0.351 RESID 106 (A): C 178.440 178.440 178.297 0.143 RESID 106 (A): CA 54.460 54.460 52.336 2.124 RESID 106 (A): CB 19.200 19.200 20.594 -1.394 RESID 106 (A): H 7.183 7.183 7.403 -0.220 RESID 107 (G): N 106.130 106.130 108.153 -2.023 RESID 107 (G): C 174.310 174.310 173.335 0.975 RESID 107 (G): CA 45.750 45.750 45.489 0.261 RESID 107 (G): H 8.554 8.554 8.613 -0.059 RESID 108 (V): N 121.330 121.330 113.812 7.518 RESID 108 (V): HA 4.525 4.525 4.927 -0.402 RESID 108 (V): C 174.360 174.360 174.762 -0.402 RESID 108 (V): CA 61.740 61.740 58.920 2.820 RESID 108 (V): CB 32.950 32.950 33.590 -0.640 RESID 108 (V): H 7.806 7.806 7.175 0.631 RESID 109 (N): N 124.120 124.120 122.495 1.625 RESID 109 (N): HA 4.991 4.991 5.021 -0.030 RESID 109 (N): C 172.880 172.880 173.719 -0.839 RESID 109 (N): CA 52.830 52.830 52.450 0.381 RESID 109 (N): CB 42.690 42.690 40.778 1.912 RESID 109 (N): H 8.617 8.617 8.845 -0.228 RESID 110 (L): N 124.250 124.250 124.983 -0.733 RESID 110 (L): HA 4.768 4.768 4.549 0.219 RESID 110 (L): C 173.470 173.470 175.985 -2.515 RESID 110 (L): CA 54.990 54.990 53.931 1.059 RESID 110 (L): CB 45.600 45.600 44.556 1.044 RESID 110 (L): H 7.885 7.885 8.559 -0.674 RESID 111 (S): N 116.380 116.380 119.870 -3.490 RESID 111 (S): HA 4.711 4.711 4.795 -0.084 RESID 111 (S): C 172.350 172.350 172.301 0.049 RESID 111 (S): CA 56.890 56.890 57.081 -0.191 RESID 111 (S): CB 66.410 66.410 65.298 1.112 RESID 111 (S): H 8.681 8.681 8.885 -0.204 RESID 112 (L): N 125.080 125.080 126.524 -1.444 RESID 112 (L): HA 5.078 5.078 5.112 -0.034 RESID 112 (L): C 174.950 174.950 175.650 -0.700 RESID 112 (L): CA 53.480 53.480 54.206 -0.727 RESID 112 (L): CB 46.060 46.060 44.986 1.074 RESID 112 (L): H 8.482 8.482 8.645 -0.163 RESID 113 (R): N 119.310 119.310 125.347 -6.037 RESID 113 (R): HA 4.835 4.835 4.884 -0.049 RESID 113 (R): C 173.170 173.170 174.139 -0.969 RESID 113 (R): CA 54.530 54.530 54.208 0.322 RESID 113 (R): CB 34.090 34.090 34.224 -0.134 RESID 113 (R): H 8.471 8.471 9.111 -0.640 RESID 114 (R): N 122.950 122.950 122.734 0.216 RESID 114 (R): HA 5.274 5.274 4.681 0.593 RESID 114 (R): C 175.810 175.810 175.487 0.323 RESID 114 (R): CA 54.660 54.660 55.861 -1.201 RESID 114 (R): CB 32.870 32.870 31.813 1.057 RESID 114 (R): H 8.976 8.976 8.825 0.151 RESID 115 (N): N 126.960 126.960 125.360 1.600 RESID 115 (N): HA 4.912 4.912 4.899 0.013 RESID 115 (N): C 175.230 175.230 174.971 0.259 RESID 115 (N): CA 51.910 51.910 51.561 0.349 RESID 115 (N): CB 39.970 39.970 38.967 1.003 RESID 115 (N): H 9.446 9.446 9.088 0.358 RESID 116 (G): N 116.850 116.850 115.044 1.806 RESID 116 (G): H 9.171 9.171 8.461 0.710 RESID 117 (N): N 125.360 125.360 122.474 2.886 RESID 117 (N): HA 4.425 4.425 4.775 -0.350 RESID 117 (N): C 172.050 172.050 174.613 -2.563 RESID 117 (N): CA 53.090 53.090 52.694 0.396 RESID 117 (N): CB 38.690 38.690 40.149 -1.459 RESID 117 (N): H 8.802 8.802 8.374 0.428 RESID 118 (I): N 118.420 118.420 116.254 2.166 RESID 118 (I): HA 4.613 4.613 4.472 0.141 RESID 118 (I): C 174.560 174.560 173.601 0.959 RESID 118 (I): CA 60.160 60.160 60.362 -0.202 RESID 118 (I): CB 40.180 40.180 40.340 -0.160 RESID 118 (I): H 7.661 7.661 7.844 -0.183 RESID 119 (V): N 127.270 127.270 123.537 3.733 RESID 119 (V): HA 4.778 4.778 4.796 -0.018 RESID 119 (V): C 174.400 174.400 175.085 -0.685 RESID 119 (V): CA 62.130 62.130 60.849 1.281 RESID 119 (V): CB 34.290 34.290 34.512 -0.222 RESID 119 (V): H 8.921 8.921 8.958 -0.037 RESID 120 (I): N 125.190 125.190 121.357 3.833 RESID 120 (I): HA 4.642 4.642 4.889 -0.247 RESID 120 (I): C 174.760 174.760 173.492 1.268 RESID 120 (I): CA 61.080 61.080 59.266 1.814 RESID 120 (I): CB 42.340 42.340 40.902 1.438 RESID 120 (I): H 8.966 8.966 9.278 -0.312 RESID 121 (L): N 130.790 130.790 126.613 4.177 RESID 121 (L): HA 5.255 5.255 5.418 -0.163 RESID 121 (L): C 175.620 175.620 174.437 1.183 RESID 121 (L): CA 53.870 53.870 53.384 0.486 RESID 121 (L): CB 45.380 45.380 45.331 0.049 RESID 121 (L): H 9.469 9.469 9.033 0.436 RESID 122 (E): N 127.240 127.240 126.485 0.755 RESID 122 (E): HA 5.065 5.065 5.337 -0.272 RESID 122 (E): C 175.150 175.150 174.666 0.484 RESID 122 (E): CA 55.380 55.380 54.357 1.023 RESID 122 (E): CB 33.820 33.820 34.318 -0.498 RESID 122 (E): H 8.737 8.737 9.089 -0.352 RESID 123 (G): N 110.660 110.660 111.362 -0.702 RESID 123 (G): C 172.210 172.210 172.059 0.151 RESID 123 (G): CA 45.360 45.360 45.508 -0.148 RESID 123 (G): H 8.926 8.926 8.941 -0.015 RESID 124 (R): N 122.760 122.760 117.441 5.319 RESID 124 (R): HA 4.971 4.971 4.779 0.192 RESID 124 (R): C 173.450 173.450 173.600 -0.150 RESID 124 (R): CA 55.640 55.640 55.121 0.519 RESID 124 (R): CB 34.020 34.020 35.912 -1.892 RESID 124 (R): H 8.960 8.960 8.687 0.273 RESID 125 (A): N 125.310 125.310 123.219 2.091 RESID 125 (A): HA 4.802 4.802 4.933 -0.131 RESID 125 (A): C 174.180 174.180 174.899 -0.719 RESID 125 (A): CA 51.060 51.060 50.832 0.228 RESID 125 (A): CB 22.120 22.120 21.833 0.287 RESID 125 (A): H 8.798 8.798 9.097 -0.299 RESID 126 (D): N 122.090 122.090 126.429 -4.339 RESID 126 (D): HA 4.685 4.685 4.978 -0.293 RESID 126 (D): C 175.550 175.550 174.944 0.606 RESID 126 (D): CA 53.550 53.550 52.866 0.684 RESID 126 (D): CB 40.850 40.850 42.001 -1.151 RESID 126 (D): H 8.538 8.538 8.346 0.192 RESID 127 (L): N 126.040 126.040 122.936 3.104 RESID 127 (L): HA 4.715 4.715 4.995 -0.280 RESID 127 (L): C 179.010 179.010 177.122 1.888 RESID 127 (L): CA 54.920 54.920 53.375 1.545 RESID 127 (L): CB 40.180 40.180 40.557 -0.377 RESID 127 (L): H 7.633 7.633 7.996 -0.363 RESID 128 (T): N 117.300 117.300 114.643 2.657 RESID 128 (T): HA 3.431 3.431 4.380 -0.949 RESID 128 (T): C 176.060 176.060 176.942 -0.882 RESID 128 (T): CA 66.910 66.910 65.148 1.762 RESID 128 (T): CB 69.320 69.320 68.918 0.401 RESID 128 (T): H 8.946 8.946 8.011 0.935 RESID 129 (S): N 114.130 114.130 118.354 -4.224 RESID 129 (S): HA 4.438 4.438 4.340 0.098 RESID 129 (S): C 173.830 173.830 174.042 -0.212 RESID 129 (S): CA 58.980 58.980 60.697 -1.717 RESID 129 (S): CB 63.840 63.840 62.874 0.966 RESID 129 (S): H 8.562 8.562 8.597 -0.035 RESID 130 (V): N 122.310 122.310 120.716 1.594 RESID 130 (V): HA 4.022 4.022 4.129 -0.107 RESID 130 (V): C 175.000 175.000 174.543 0.457 RESID 130 (V): CA 62.590 62.590 62.176 0.414 RESID 130 (V): CB 31.930 31.930 32.282 -0.352 RESID 130 (V): H 7.425 7.425 7.704 -0.279 RESID 133 (P): C 177.250 177.250 176.581 0.669 RESID 133 (P): CA 64.420 64.420 64.361 0.059 RESID 133 (P): CB 32.260 32.260 32.139 0.121 RESID 134 (D): N 117.360 117.360 116.816 0.544 RESID 134 (D): HA 4.846 4.846 4.688 0.158 RESID 134 (D): C 175.760 175.760 175.185 0.575 RESID 134 (D): CA 53.940 53.940 54.145 -0.205 RESID 134 (D): CB 41.870 41.870 40.567 1.303 RESID 134 (D): H 8.348 8.348 8.380 -0.032 RESID 135 (A): N 123.540 123.540 123.026 0.514 RESID 135 (A): HA 4.283 4.283 5.348 -1.065 RESID 135 (A): C 176.200 176.200 175.446 0.754 RESID 135 (A): CA 54.270 54.270 50.521 3.749 RESID 135 (A): CB 19.890 19.890 20.888 -0.998 RESID 135 (A): H 7.338 7.338 7.420 -0.082 RESID 136 (D): N 124.730 124.730 124.112 0.618 RESID 136 (D): HA 4.669 4.669 5.235 -0.566 RESID 136 (D): C 173.480 173.480 174.813 -1.333 RESID 136 (D): CA 53.220 53.220 53.746 -0.526 RESID 136 (D): CB 42.540 42.540 45.121 -2.581 RESID 136 (D): H 8.066 8.066 7.959 0.107 RESID 137 (V): N 125.150 125.150 124.099 1.051 RESID 137 (V): HA 5.207 5.207 4.901 0.306 RESID 137 (V): C 174.550 174.550 174.545 0.005 RESID 137 (V): CA 61.020 61.020 60.928 0.092 RESID 137 (V): CB 33.350 33.350 33.209 0.141 RESID 137 (V): H 8.764 8.764 9.113 -0.349 RESID 138 (E): N 126.880 126.880 128.305 -1.425 RESID 138 (E): HA 5.424 5.424 5.210 0.214 RESID 138 (E): C 173.470 173.470 174.628 -1.158 RESID 138 (E): CA 55.250 55.250 54.773 0.477 RESID 138 (E): CB 36.250 36.250 32.286 3.964 RESID 138 (E): H 8.521 8.521 9.255 -0.734 RESID 139 (L): N 126.920 126.920 129.006 -2.086 RESID 139 (L): HA 5.597 5.597 5.497 0.100 RESID 139 (L): C 174.620 174.620 175.083 -0.463 RESID 139 (L): CA 53.480 53.480 53.339 0.141 RESID 139 (L): CB 46.330 46.330 44.648 1.682 RESID 139 (L): H 8.917 8.917 9.281 -0.364 RESID 140 (T): N 124.170 124.170 124.187 -0.017 RESID 140 (T): HA 5.452 5.452 5.238 0.214 RESID 140 (T): C 173.350 173.350 173.235 0.115 RESID 140 (T): CA 62.520 62.520 61.547 0.973 RESID 140 (T): CB 71.080 71.080 71.215 -0.135 RESID 140 (T): H 9.026 9.026 9.418 -0.392 RESID 141 (V): N 126.100 126.100 126.776 -0.676 RESID 141 (V): HA 4.803 4.803 5.348 -0.545 RESID 141 (V): C 172.450 172.450 173.651 -1.201 RESID 141 (V): CA 61.150 61.150 60.216 0.934 RESID 141 (V): CB 35.100 35.100 35.137 -0.037 RESID 141 (V): H 9.670 9.670 9.433 0.237 RESID 142 (A): N 129.650 129.650 129.586 0.064 RESID 142 (A): HA 5.301 5.301 4.908 0.393 RESID 142 (A): C 175.870 175.870 175.634 0.236 RESID 142 (A): CA 50.470 50.470 49.676 0.794 RESID 142 (A): CB 21.710 21.710 21.508 0.202 RESID 142 (A): H 8.770 8.770 9.126 -0.356 RESID 143 (F): N 120.760 120.760 118.626 2.134 RESID 143 (F): HA 4.665 4.665 5.632 -0.967 RESID 143 (F): C 174.760 174.760 174.022 0.738 RESID 143 (F): CA 56.490 56.490 54.223 2.267 RESID 143 (F): CB 41.260 41.260 41.425 -0.165 RESID 143 (F): H 9.313 9.313 8.689 0.624 RESID 144 (P): HA 4.607 4.607 4.502 0.105 RESID 144 (P): C 174.230 174.230 175.986 -1.756 RESID 144 (P): CA 63.440 63.440 63.420 0.020 RESID 144 (P): CB 30.500 30.500 29.898 0.602 RESID 145 (A): N 119.630 119.630 122.250 -2.620 RESID 145 (A): HA 4.407 4.407 4.454 -0.047 RESID 145 (A): C 174.040 174.040 175.872 -1.832 RESID 145 (A): CA 50.400 50.400 51.729 -1.329 RESID 145 (A): CB 23.810 23.810 20.603 3.207 RESID 145 (A): H 7.234 7.234 8.214 -0.980 RESID 146 (A): N 117.290 117.290 119.878 -2.588 RESID 146 (A): HA 3.677 3.677 4.691 -1.014 RESID 146 (A): C 177.360 177.360 175.028 2.332 RESID 146 (A): CA 53.220 53.220 52.147 1.073 RESID 146 (A): CB 18.670 18.670 20.339 -1.669 RESID 146 (A): H 8.190 8.190 7.838 0.352 RESID 147 (V): N 120.660 120.660 123.535 -2.875 RESID 147 (V): HA 3.971 3.971 4.202 -0.231 RESID 147 (V): C 177.840 177.840 176.373 1.467 RESID 147 (V): CA 62.520 62.520 62.158 0.362 RESID 147 (V): CB 32.600 32.600 33.798 -1.198 RESID 147 (V): H 8.153 8.153 9.009 -0.856 RESID 148 (T): N 121.820 121.820 120.827 0.993 RESID 148 (T): HA 4.250 4.250 4.437 -0.187 RESID 148 (T): C 175.570 175.570 175.131 0.439 RESID 148 (T): CA 63.110 63.110 62.917 0.193 RESID 148 (T): CB 68.780 68.780 70.070 -1.290 RESID 148 (T): H 9.060 9.060 8.605 0.455 RESID 149 (S): N 114.900 114.900 117.308 -2.408 RESID 149 (S): HA 4.604 4.604 4.846 -0.242 RESID 149 (S): C 172.740 172.740 172.078 0.662 RESID 149 (S): CA 57.670 57.670 58.229 -0.559 RESID 149 (S): CB 65.060 65.060 65.835 -0.775 RESID 149 (S): H 7.277 7.277 7.789 -0.512 RESID 150 (T): N 117.480 117.480 116.797 0.683 RESID 150 (T): HA 5.180 5.180 4.649 0.531 RESID 150 (T): C 171.280 171.280 172.987 -1.707 RESID 150 (T): CA 60.880 60.880 60.084 0.796 RESID 150 (T): CB 68.780 68.780 70.470 -1.690 RESID 150 (T): H 8.391 8.391 8.360 0.031 RESID 151 (N): N 122.630 122.630 123.256 -0.626 RESID 151 (N): HA 5.208 5.208 5.103 0.105 RESID 151 (N): C 176.840 176.840 174.128 2.712 RESID 151 (N): CA 52.370 52.370 52.459 -0.089 RESID 151 (N): CB 38.760 38.760 40.053 -1.293 RESID 151 (N): H 8.258 8.258 9.017 -0.759 RESID 152 (G): N 112.460 112.460 112.278 0.182 RESID 152 (G): C 171.530 171.530 172.120 -0.590 RESID 152 (G): CA 42.610 42.610 45.658 -3.048 RESID 152 (G): H 8.936 8.936 8.306 0.630 RESID 153 (D): N 118.450 118.450 122.805 -4.355 RESID 153 (D): HA 4.641 4.641 4.841 -0.200 RESID 153 (D): C 175.820 175.820 175.280 0.540 RESID 153 (D): CA 53.480 53.480 51.690 1.790 RESID 153 (D): CB 41.800 41.800 42.228 -0.428 RESID 153 (D): H 8.152 8.152 8.025 0.127 RESID 154 (R): N 125.660 125.660 124.208 1.452 RESID 154 (R): HA 4.671 4.671 4.150 0.521 RESID 154 (R): C 176.270 176.270 175.585 0.685 RESID 154 (R): CA 55.970 55.970 56.290 -0.320 RESID 154 (R): CB 29.290 29.290 30.229 -0.939 RESID 154 (R): H 8.461 8.461 8.427 0.034 RESID 155 (I): N 126.290 126.290 124.081 2.209 RESID 155 (I): HA 4.029 4.029 4.025 0.004 RESID 155 (I): C 176.730 176.730 176.718 0.012 RESID 155 (I): CA 63.310 63.310 62.623 0.687 RESID 155 (I): CB 37.940 37.940 38.702 -0.762 RESID 155 (I): H 8.199 8.199 8.557 -0.358 RESID 156 (E): N 119.650 119.650 117.767 1.883 RESID 156 (E): HA 4.663 4.663 4.666 -0.003 RESID 156 (E): C 174.910 174.910 174.841 0.069 RESID 156 (E): CA 54.460 54.460 53.233 1.227 RESID 156 (E): CB 31.790 31.790 30.869 0.921 RESID 156 (E): H 8.380 8.380 7.977 0.403 RESID 157 (P): HA 4.120 4.120 4.401 -0.281 RESID 157 (P): C 177.710 177.710 176.450 1.260 RESID 157 (P): CA 66.910 66.910 64.632 2.278 RESID 157 (P): CB 31.380 31.380 31.750 -0.370 RESID 158 (E): N 112.170 112.170 114.567 -2.397 RESID 158 (E): HA 4.541 4.541 4.567 -0.026 RESID 158 (E): C 174.890 174.890 174.353 0.537 RESID 158 (E): CA 57.080 57.080 55.795 1.285 RESID 158 (E): CB 30.370 30.370 30.883 -0.513 RESID 158 (E): H 8.514 8.514 8.730 -0.216 RESID 159 (V): N 118.090 118.090 119.491 -1.401 RESID 159 (V): HA 5.244 5.244 4.554 0.690 RESID 159 (V): C 174.260 174.260 173.698 0.562 RESID 159 (V): CA 61.870 61.870 60.799 1.071 RESID 159 (V): CB 35.240 35.240 34.960 0.280 RESID 159 (V): H 7.489 7.489 7.208 0.281 RESID 160 (V): N 124.000 124.000 126.069 -2.069 RESID 160 (V): HA 4.897 4.897 4.326 0.571 RESID 160 (V): C 172.900 172.900 173.388 -0.488 RESID 160 (V): CA 59.050 59.050 59.803 -0.753 RESID 160 (V): CB 35.040 35.040 35.274 -0.234 RESID 160 (V): H 9.061 9.061 8.780 0.281 RESID 161 (Q): N 124.850 124.850 122.103 2.747 RESID 161 (Q): HA 5.669 5.669 5.351 0.318 RESID 161 (Q): C 174.090 174.090 173.451 0.639 RESID 161 (Q): CA 53.870 53.870 53.905 -0.035 RESID 161 (Q): CB 36.590 36.590 33.424 3.166 RESID 161 (Q): H 8.729 8.729 8.516 0.213 RESID 162 (W): N 125.290 125.290 123.501 1.789 RESID 162 (W): HA 4.932 4.932 5.035 -0.103 RESID 162 (W): C 174.970 174.970 174.979 -0.009 RESID 162 (W): CA 58.980 58.980 55.941 3.039 RESID 162 (W): CB 33.210 33.210 33.025 0.185 RESID 162 (W): H 9.737 9.737 9.519 0.218 RESID 163 (K): N 124.450 124.450 124.290 0.160 RESID 163 (K): HA 4.949 4.949 4.937 0.012 RESID 163 (K): C 176.600 176.600 175.298 1.302 RESID 163 (K): CA 55.380 55.380 54.966 0.414 RESID 163 (K): CB 32.200 32.200 32.398 -0.197 RESID 163 (K): H 8.607 8.607 8.521 0.086 RESID 164 (L): N 126.720 126.720 127.347 -0.627 RESID 164 (L): HA 4.412 4.412 4.467 -0.055 RESID 164 (L): C 176.240 176.240 176.219 0.021 RESID 164 (L): CA 55.710 55.710 54.665 1.045 RESID 164 (L): CB 42.070 42.070 42.849 -0.779 RESID 164 (L): H 8.421 8.421 9.161 -0.740 RESID 165 (K): N 124.100 124.100 124.278 -0.178 RESID 165 (K): HA 4.567 4.567 4.947 -0.380 RESID 165 (K): C 174.700 174.700 174.399 0.301 RESID 165 (K): CA 54.140 54.140 53.157 0.983 RESID 165 (K): CB 33.070 33.070 34.351 -1.281 RESID 165 (K): H 8.478 8.478 8.456 0.022 RESID 166 (P): HA 4.308 4.308 4.491 -0.183 RESID 166 (P): C 176.680 176.680 178.343 -1.663 RESID 166 (P): CA 63.570 63.570 63.281 0.289 RESID 166 (P): CB 32.940 32.940 32.127 0.813 RESID 167 (G): N 108.330 108.330 111.192 -2.862 RESID 167 (G): C 173.420 173.420 173.735 -0.315 RESID 167 (G): CA 46.210 46.210 45.764 0.446 RESID 167 (G): H 7.569 7.569 8.659 -1.090 RESID 168 (V): N 109.980 109.980 117.672 -7.692 RESID 168 (V): HA 4.788 4.788 4.383 0.405 RESID 168 (V): C 176.480 176.480 174.842 1.638 RESID 168 (V): CA 59.050 59.050 60.077 -1.027 RESID 168 (V): CB 37.200 37.200 34.110 3.090 RESID 168 (V): H 6.866 6.866 7.127 -0.261 RESID 169 (V): N 125.260 125.260 121.954 3.306 RESID 169 (V): HA 4.753 4.753 4.612 0.141 RESID 169 (V): C 176.760 176.760 175.730 1.030 RESID 169 (V): CA 62.650 62.650 61.284 1.366 RESID 169 (V): CB 32.150 32.150 32.811 -0.661 RESID 169 (V): H 8.860 8.860 8.261 0.599 RESID 170 (S): N 124.570 124.570 123.190 1.380 RESID 170 (S): HA 4.986 4.986 5.031 -0.045 RESID 170 (S): C 172.580 172.580 172.849 -0.269 RESID 170 (S): CA 59.120 59.120 57.230 1.890 RESID 170 (S): CB 66.220 66.220 66.594 -0.374 RESID 170 (S): H 8.861 8.861 9.037 -0.176 RESID 171 (T): N 114.410 114.410 113.678 0.732 RESID 171 (T): HA 4.854 4.854 4.529 0.325 RESID 171 (T): C 174.240 174.240 173.532 0.708 RESID 171 (T): CA 60.820 60.820 60.699 0.121 RESID 171 (T): CB 71.260 71.260 70.273 0.987 RESID 171 (T): H 8.426 8.426 8.524 -0.098 RESID 172 (M): N 123.120 123.120 124.354 -1.234 RESID 172 (M): HA 4.641 4.641 4.390 0.251 RESID 172 (M): C 174.230 174.230 173.631 0.599 RESID 172 (M): CA 55.380 55.380 54.516 0.865 RESID 172 (M): CB 35.690 35.690 35.446 0.244 RESID 172 (M): H 8.340 8.340 8.675 -0.335 RESID 173 (S): N 116.190 116.190 122.342 -6.152 RESID 173 (S): HA 5.369 5.369 5.415 -0.046 RESID 173 (S): C 174.750 174.750 172.491 2.259 RESID 173 (S): CA 56.890 56.890 57.231 -0.341 RESID 173 (S): CB 65.960 65.960 65.510 0.451 RESID 173 (S): H 8.587 8.587 8.608 -0.021 RESID 174 (A): N 127.330 127.330 128.968 -1.638 RESID 174 (A): HA 5.387 5.387 5.188 0.199 RESID 174 (A): C 174.260 174.260 174.899 -0.639 RESID 174 (A): CA 52.700 52.700 51.958 0.742 RESID 174 (A): CB 23.370 23.370 22.823 0.547 RESID 174 (A): H 9.026 9.026 9.261 -0.235 RESID 175 (Q): N 117.210 117.210 123.192 -5.982 RESID 175 (Q): HA 5.610 5.610 5.472 0.138 RESID 175 (Q): C 173.590 173.590 174.293 -0.703 RESID 175 (Q): CA 54.400 54.400 54.251 0.149 RESID 175 (Q): CB 33.200 33.200 32.928 0.272 RESID 175 (Q): H 8.379 8.379 9.187 -0.808 RESID 176 (A): N 122.060 122.060 124.540 -2.480 RESID 176 (A): HA 4.656 4.656 4.651 0.005 RESID 176 (A): C 174.200 174.200 174.722 -0.522 RESID 176 (A): CA 51.710 51.710 51.292 0.418 RESID 176 (A): CB 24.360 24.360 22.599 1.762 RESID 176 (A): H 8.749 8.749 9.130 -0.381 RESID 177 (R): N 119.960 119.960 120.064 -0.104 RESID 177 (R): HA 5.534 5.534 4.317 1.217 RESID 177 (R): C 176.370 176.370 175.020 1.350 RESID 177 (R): CA 54.660 54.660 55.802 -1.142 RESID 177 (R): CB 32.610 32.610 31.305 1.305 RESID 177 (R): H 7.795 7.795 8.044 -0.249 RESID 178 (Y): N 121.900 121.900 123.020 -1.120 RESID 178 (Y): HA 4.692 4.692 4.719 -0.027 RESID 178 (Y): C 173.740 173.740 175.643 -1.903 RESID 178 (Y): CA 58.260 58.260 56.666 1.594 RESID 178 (Y): CB 37.850 37.850 42.364 -4.513 RESID 178 (Y): H 8.574 8.574 8.988 -0.414 RESID 179 (T): N 116.560 116.560 117.588 -1.028 RESID 179 (T): HA 3.723 3.723 4.360 -0.637 RESID 179 (T): C 173.170 173.170 174.970 -1.800 RESID 179 (T): CA 63.770 63.770 62.737 1.033 RESID 179 (T): CB 70.610 70.610 68.425 2.185 RESID 179 (T): H 8.254 8.254 8.684 -0.430 RESID 180 (D): N 125.790 125.790 127.708 -1.918 RESID 180 (D): HA 4.296 4.296 4.449 -0.153 RESID 180 (D): C 175.690 175.690 176.331 -0.641 RESID 180 (D): CA 51.910 51.910 53.374 -1.464 RESID 180 (D): CB 41.980 41.980 42.299 -0.319 RESID 180 (D): H 8.175 8.175 8.799 -0.624 RESID 181 (P): HA 4.337 4.337 4.290 0.047 RESID 181 (P): C 177.880 177.880 177.087 0.793 RESID 181 (P): CA 64.490 64.490 64.836 -0.346 RESID 181 (P): CB 32.220 32.220 32.056 0.164 RESID 182 (N): N 117.380 117.380 114.354 3.026 RESID 182 (N): HA 4.651 4.651 4.574 0.077 RESID 182 (N): C 175.950 175.950 174.846 1.104 RESID 182 (N): CA 54.590 54.590 53.154 1.436 RESID 182 (N): CB 39.030 39.030 38.656 0.374 RESID 182 (N): H 8.539 8.539 8.088 0.451 RESID 183 (T): N 112.320 112.320 110.250 2.070 RESID 183 (T): HA 4.313 4.313 3.939 0.374 RESID 183 (T): C 174.800 174.800 174.739 0.061 RESID 183 (T): CA 62.520 62.520 62.953 -0.433 RESID 183 (T): CB 70.020 70.020 67.345 2.675 RESID 183 (T): H 7.733 7.733 8.183 -0.450 RESID 184 (R): N 123.680 123.680 124.728 -1.048 RESID 184 (R): HA 4.378 4.378 4.037 0.341 RESID 184 (R): H 7.902 7.902 8.446 -0.544 N HA C CA CB H RESID 17 (E): 2.533 -0.338 1.441 1.193 -0.916 0.184 RESID 18 (N): 0.574 -0.169 0.361 0.252 0.176 -0.089 RESID 19 (L): 0.139 -0.281 1.020 0.491 2.101 0.287 RESID 20 (Y): -5.769 -0.251 2.217 0.510 -0.666 0.106 RESID 21 (F): -1.481 -0.319 0.684 1.129 0.420 -0.116 RESID 22 (Q): 0.235 -0.325 0.338 1.832 -2.282 0.127 RESID 23 (G): 1.780 ----- -0.093 -0.270 ----- -0.881 RESID 26 (L): ----- -0.651 0.327 0.993 3.147 ----- RESID 27 (R): 4.818 -0.168 -1.004 0.662 0.279 0.050 RESID 28 (V): 2.193 0.310 0.677 -0.923 1.681 0.141 RESID 29 (R): -2.991 -0.017 0.313 0.229 0.658 -0.386 RESID 30 (A): -5.054 0.238 -0.185 0.255 1.339 -0.491 RESID 31 (S): -1.321 -0.189 0.316 -0.108 0.353 -0.125 RESID 32 (I): -0.921 0.591 0.946 -0.003 -0.044 -0.393 RESID 33 (T): 1.584 -0.399 -0.466 0.164 0.448 0.597 RESID 34 (I): -0.518 -0.119 1.140 1.349 0.588 -0.368 RESID 35 (S): -0.654 -0.006 0.418 0.293 2.372 0.289 RESID 36 (P): ----- ----- -1.060 0.493 -0.198 ----- RESID 37 (D): -3.188 0.017 -2.371 -0.409 -0.583 -0.510 RESID 38 (D): -0.695 -0.288 -1.630 0.265 -3.218 0.343 RESID 39 (L): -0.263 -0.115 3.158 -0.522 0.070 -0.217 RESID 40 (V): 0.612 0.121 -0.278 1.425 0.017 1.041 RESID 41 (S): 3.070 0.267 -1.026 0.108 0.665 -0.384 RESID 42 (G): 3.078 ----- -0.130 1.631 ----- -0.429 RESID 43 (E): -0.621 0.133 0.791 -0.395 1.407 -0.429 RESID 44 (I): -1.455 0.074 -0.320 -0.299 3.072 0.117 RESID 45 (I): -1.650 -0.351 0.081 1.160 1.613 -0.204 RESID 46 (A): -2.129 -0.151 -1.892 0.973 0.208 -0.611 RESID 47 (A): -2.025 0.283 -1.347 0.904 2.481 0.130 RESID 48 (A): -4.398 -0.308 -2.227 1.199 1.005 0.266 RESID 53 (S): ----- ----- -0.930 0.784 -0.188 ----- RESID 54 (K): 2.005 -0.063 -0.185 -0.329 -0.817 0.252 RESID 55 (D): -0.441 -0.247 1.216 0.601 0.356 -1.030 RESID 56 (T): -4.272 -0.166 2.001 0.907 -0.372 0.204 RESID 57 (G): -0.680 ----- -0.553 0.638 ----- 0.911 RESID 58 (P): ----- -0.134 -0.084 0.388 0.123 ----- RESID 59 (A): 3.099 0.048 0.674 -0.097 0.831 0.376 RESID 60 (L): -3.442 0.502 -1.725 -1.399 -0.152 0.206 RESID 61 (D): -7.030 -0.174 1.724 0.013 0.001 -0.979 RESID 62 (G): -1.950 ----- 0.605 0.016 ----- 0.828 RESID 63 (D): -3.141 -0.199 0.056 1.621 0.608 -0.114 RESID 64 (V): -6.444 -0.142 0.666 -0.109 0.179 0.295 RESID 65 (P): ----- 0.200 ----- ----- ----- ----- RESID 66 (F): 0.184 0.288 ----- ----- ----- -1.477 RESID 67 (S): -1.760 -0.019 -1.165 1.418 ----- -0.304 RESID 68 (Q): 1.590 0.209 0.465 0.153 -0.680 0.656 RESID 69 (K): 1.902 0.017 0.353 1.837 -0.276 0.120 RESID 70 (V): -2.732 0.017 -0.568 1.081 1.550 -0.123 RESID 71 (A): -3.446 0.137 0.803 0.609 1.388 -0.242 RESID 72 (V): 0.419 0.147 0.074 0.031 1.198 0.373 RESID 73 (S): -2.001 0.047 0.605 0.387 0.604 0.340 RESID 74 (N): 0.345 0.035 -0.122 1.515 -0.363 0.243 RESID 75 (Y): 3.133 -0.035 -0.121 -0.108 1.338 -0.701 RESID 76 (D): -1.775 -0.302 0.419 0.010 -0.437 -0.274 RESID 77 (S): -3.169 -0.209 1.386 0.803 0.636 -1.006 RESID 78 (D): -1.726 -0.109 -1.469 0.635 -0.366 0.031 RESID 79 (G): 3.226 ----- -0.084 0.346 ----- 0.113 RESID 80 (Y): -1.969 -0.392 0.351 0.455 0.325 0.114 RESID 81 (V): -2.153 -0.259 0.181 0.129 2.020 0.260 RESID 82 (G): -3.497 ----- 2.088 1.140 ----- -0.769 RESID 83 (S): 7.291 -0.022 -2.517 1.530 1.899 0.368 RESID 84 (Q): -1.967 -0.112 -0.738 -0.006 -0.399 -0.067 RESID 85 (A): -1.464 0.600 0.721 -0.375 2.036 0.236 RESID 86 (V): -5.547 0.129 0.686 0.035 1.700 -0.203 RESID 87 (F): -2.531 0.277 0.590 -0.483 -0.336 -0.630 RESID 88 (S): -2.836 0.155 -0.795 0.034 -0.762 -0.492 RESID 89 (D): -0.256 -0.308 1.483 0.478 -1.386 -0.259 RESID 90 (L): 4.502 -0.354 1.668 2.301 -3.069 1.135 RESID 91 (T): -3.062 -0.242 0.825 1.050 -0.261 0.208 RESID 92 (F): -4.994 0.275 2.174 -4.047 -3.173 0.878 RESID 93 (A): -0.892 0.228 1.405 -0.124 0.802 -0.494 RESID 94 (E): 1.334 -0.136 -0.391 0.477 1.395 -0.299 RESID 95 (L): -4.089 -0.180 1.988 0.511 ----- -0.107 RESID 96 (P): ----- ----- 1.455 0.780 0.526 ----- RESID 97 (Q): -4.382 0.065 -0.567 -1.034 0.167 0.019 RESID 98 (L): 4.336 -0.538 0.294 0.636 1.361 -0.315 RESID 99 (A): -3.451 -0.189 -2.008 -0.039 0.343 -0.442 RESID 100 (N): -4.860 0.027 -1.445 -2.258 0.434 -0.192 RESID 101 (M): -5.568 -0.301 -2.499 0.186 2.600 -0.343 RESID 102 (N): -2.846 0.452 -2.933 -2.696 4.269 -1.052 RESID 103 (S): ----- ----- -0.633 0.397 0.909 ----- RESID 104 (D): -1.744 0.286 -0.863 -0.098 0.431 0.835 RESID 105 (A): 2.454 -0.150 -1.547 -0.260 -1.090 0.231 RESID 106 (A): 0.464 -0.351 0.143 2.124 -1.394 -0.220 RESID 107 (G): -2.023 ----- 0.975 0.261 ----- -0.059 RESID 108 (V): 7.518 -0.402 -0.402 2.820 -0.640 0.631 RESID 109 (N): 1.625 -0.030 -0.839 0.381 1.912 -0.228 RESID 110 (L): -0.733 0.219 -2.515 1.059 1.044 -0.674 RESID 111 (S): -3.490 -0.084 0.049 -0.191 1.112 -0.204 RESID 112 (L): -1.444 -0.034 -0.700 -0.727 1.074 -0.163 RESID 113 (R): -6.037 -0.049 -0.969 0.322 -0.134 -0.640 RESID 114 (R): 0.216 0.593 0.323 -1.201 1.057 0.151 RESID 115 (N): 1.600 0.013 0.259 0.349 1.003 0.358 RESID 116 (G): 1.806 ----- ----- ----- ----- 0.710 RESID 117 (N): 2.886 -0.350 -2.563 0.396 -1.459 0.428 RESID 118 (I): 2.166 0.141 0.959 -0.202 -0.160 -0.183 RESID 119 (V): 3.733 -0.018 -0.685 1.281 -0.222 -0.037 RESID 120 (I): 3.833 -0.247 1.268 1.814 1.438 -0.312 RESID 121 (L): 4.177 -0.163 1.183 0.486 0.049 0.436 RESID 122 (E): 0.755 -0.272 0.484 1.023 -0.498 -0.352 RESID 123 (G): -0.702 ----- 0.151 -0.148 ----- -0.015 RESID 124 (R): 5.319 0.192 -0.150 0.519 -1.892 0.273 RESID 125 (A): 2.091 -0.131 -0.719 0.228 0.287 -0.299 RESID 126 (D): -4.339 -0.293 0.606 0.684 -1.151 0.192 RESID 127 (L): 3.104 -0.280 1.888 1.545 -0.377 -0.363 RESID 128 (T): 2.657 -0.949 -0.882 1.762 0.401 0.935 RESID 129 (S): -4.224 0.098 -0.212 -1.717 0.966 -0.035 RESID 130 (V): 1.594 -0.107 0.457 0.414 -0.352 -0.279 RESID 133 (P): ----- ----- 0.669 0.059 0.121 ----- RESID 134 (D): 0.544 0.158 0.575 -0.205 1.303 -0.032 RESID 135 (A): 0.514 -1.065 0.754 3.749 -0.998 -0.082 RESID 136 (D): 0.618 -0.566 -1.333 -0.526 -2.581 0.107 RESID 137 (V): 1.051 0.306 0.005 0.092 0.141 -0.349 RESID 138 (E): -1.425 0.214 -1.158 0.477 3.964 -0.734 RESID 139 (L): -2.086 0.100 -0.463 0.141 1.682 -0.364 RESID 140 (T): -0.017 0.214 0.115 0.973 -0.135 -0.392 RESID 141 (V): -0.676 -0.545 -1.201 0.934 -0.037 0.237 RESID 142 (A): 0.064 0.393 0.236 0.794 0.202 -0.356 RESID 143 (F): 2.134 -0.967 0.738 2.267 -0.165 0.624 RESID 144 (P): ----- 0.105 -1.756 0.020 0.602 ----- RESID 145 (A): -2.620 -0.047 -1.832 -1.329 3.207 -0.980 RESID 146 (A): -2.588 -1.014 2.332 1.073 -1.669 0.352 RESID 147 (V): -2.875 -0.231 1.467 0.362 -1.198 -0.856 RESID 148 (T): 0.993 -0.187 0.439 0.193 -1.290 0.455 RESID 149 (S): -2.408 -0.242 0.662 -0.559 -0.775 -0.512 RESID 150 (T): 0.683 0.531 -1.707 0.796 -1.690 0.031 RESID 151 (N): -0.626 0.105 2.712 -0.089 -1.293 -0.759 RESID 152 (G): 0.182 ----- -0.590 -3.048 ----- 0.630 RESID 153 (D): -4.355 -0.200 0.540 1.790 -0.428 0.127 RESID 154 (R): 1.452 0.521 0.685 -0.320 -0.939 0.034 RESID 155 (I): 2.209 0.004 0.012 0.687 -0.762 -0.358 RESID 156 (E): 1.883 -0.003 0.069 1.227 0.921 0.403 RESID 157 (P): ----- -0.281 1.260 2.278 -0.370 ----- RESID 158 (E): -2.397 -0.026 0.537 1.285 -0.513 -0.216 RESID 159 (V): -1.401 0.690 0.562 1.071 0.280 0.281 RESID 160 (V): -2.069 0.571 -0.488 -0.753 -0.234 0.281 RESID 161 (Q): 2.747 0.318 0.639 -0.035 3.166 0.213 RESID 162 (W): 1.789 -0.103 -0.009 3.039 0.185 0.218 RESID 163 (K): 0.160 0.012 1.302 0.414 -0.197 0.086 RESID 164 (L): -0.627 -0.055 0.021 1.045 -0.779 -0.740 RESID 165 (K): -0.178 -0.380 0.301 0.983 -1.281 0.022 RESID 166 (P): ----- -0.183 -1.663 0.289 0.813 ----- RESID 167 (G): -2.862 ----- -0.315 0.446 ----- -1.090 RESID 168 (V): -7.692 0.405 1.638 -1.027 3.090 -0.261 RESID 169 (V): 3.306 0.141 1.030 1.366 -0.661 0.599 RESID 170 (S): 1.380 -0.045 -0.269 1.890 -0.374 -0.176 RESID 171 (T): 0.732 0.325 0.708 0.121 0.987 -0.098 RESID 172 (M): -1.234 0.251 0.599 0.865 0.244 -0.335 RESID 173 (S): -6.152 -0.046 2.259 -0.341 0.451 -0.021 RESID 174 (A): -1.638 0.199 -0.639 0.742 0.547 -0.235 RESID 175 (Q): -5.982 0.138 -0.703 0.149 0.272 -0.808 RESID 176 (A): -2.480 0.005 -0.522 0.418 1.762 -0.381 RESID 177 (R): -0.104 1.217 1.350 -1.142 1.305 -0.249 RESID 178 (Y): -1.120 -0.027 -1.903 1.594 -4.513 -0.414 RESID 179 (T): -1.028 -0.637 -1.800 1.033 2.185 -0.430 RESID 180 (D): -1.918 -0.153 -0.641 -1.464 -0.319 -0.624 RESID 181 (P): ----- 0.047 0.793 -0.346 0.164 ----- RESID 182 (N): 3.026 0.077 1.104 1.436 0.374 0.451 RESID 183 (T): 2.070 0.374 0.061 -0.433 2.675 -0.450 RESID 184 (R): -1.048 0.341 ----- ----- ----- -0.544 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 149 Average Difference: 0.617 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 167 Average Difference: 0.023 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 157 Average Difference: -0.059 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 157 Average Difference: -0.397 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 145 Average Difference: -0.279 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 149 Average Difference: 0.088 +/- 0.474 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 123.263 -2.813 RESID 16 (R): HA 4.257 4.257 4.440 -0.183 RESID 16 (R): C 176.490 176.490 175.841 0.649 RESID 16 (R): CA 56.460 56.460 55.727 0.733 RESID 16 (R): CB 30.980 30.980 31.139 -0.159 RESID 16 (R): H 8.246 8.246 8.261 -0.015 RESID 17 (E): N 121.190 121.190 124.482 -3.292 RESID 17 (E): HA 4.178 4.178 4.296 -0.118 RESID 17 (E): C 176.230 176.230 175.697 0.533 RESID 17 (E): CA 57.270 57.270 56.284 0.986 RESID 17 (E): CB 30.180 30.180 30.447 -0.267 RESID 17 (E): H 8.598 8.598 8.605 -0.007 RESID 18 (N): N 119.050 119.050 122.765 -3.715 RESID 18 (N): HA 4.613 4.613 4.847 -0.234 RESID 18 (N): C 174.970 174.970 174.555 0.415 RESID 18 (N): CA 53.410 53.410 52.081 1.329 RESID 18 (N): CB 39.000 39.000 39.641 -0.641 RESID 18 (N): H 8.347 8.347 8.561 -0.214 RESID 19 (L): N 122.080 122.080 123.754 -1.674 RESID 19 (L): HA 4.180 4.180 4.221 -0.041 RESID 19 (L): C 176.930 176.930 176.326 0.604 RESID 19 (L): CA 55.570 55.570 54.310 1.260 RESID 19 (L): CB 42.620 42.620 41.634 0.986 RESID 19 (L): H 8.022 8.022 8.604 -0.582 RESID 20 (Y): N 119.750 119.750 126.812 -7.062 RESID 20 (Y): HA 4.490 4.490 4.477 0.013 RESID 20 (Y): C 175.560 175.560 174.518 1.042 RESID 20 (Y): CA 57.950 57.950 58.055 -0.105 RESID 20 (Y): CB 38.850 38.850 37.279 1.571 RESID 20 (Y): H 8.005 8.005 8.660 -0.655 RESID 21 (F): N 121.300 121.300 124.663 -3.363 RESID 21 (F): HA 4.537 4.537 4.481 0.056 RESID 21 (F): C 175.350 175.350 175.723 -0.373 RESID 21 (F): CA 58.210 58.210 58.961 -0.750 RESID 21 (F): CB 39.940 39.940 39.432 0.508 RESID 21 (F): H 8.118 8.118 8.070 0.048 RESID 22 (Q): N 122.100 122.100 116.863 5.237 RESID 22 (Q): HA 4.257 4.257 4.417 -0.160 RESID 22 (Q): C 175.760 175.760 175.413 0.347 RESID 22 (Q): CA 56.020 56.020 54.086 1.934 RESID 22 (Q): CB 29.750 29.750 30.550 -0.800 RESID 22 (Q): H 8.202 8.202 7.627 0.575 RESID 23 (G): N 108.260 108.260 108.297 -0.037 RESID 23 (G): C 173.340 173.340 173.903 -0.563 RESID 23 (G): CA 45.340 45.340 44.543 0.797 RESID 23 (G): H 7.529 7.529 8.335 -0.806 RESID 26 (L): HA 4.882 4.882 4.243 0.639 RESID 26 (L): C 175.590 175.590 174.939 0.651 RESID 26 (L): CA 55.430 55.430 55.772 -0.342 RESID 26 (L): CB 46.040 46.040 41.165 4.875 RESID 27 (R): N 127.470 127.470 126.043 1.427 RESID 27 (R): HA 5.102 5.102 5.364 -0.262 RESID 27 (R): C 173.540 173.540 174.378 -0.838 RESID 27 (R): CA 55.200 55.200 54.389 0.811 RESID 27 (R): CB 34.210 34.210 32.835 1.375 RESID 27 (R): H 9.050 9.050 8.510 0.540 RESID 28 (V): N 126.200 126.200 127.246 -1.046 RESID 28 (V): HA 5.181 5.181 4.874 0.307 RESID 28 (V): C 175.070 175.070 174.205 0.865 RESID 28 (V): CA 60.420 60.420 61.063 -0.643 RESID 28 (V): CB 34.950 34.950 32.377 2.573 RESID 28 (V): H 9.256 9.256 9.023 0.233 RESID 29 (R): N 125.660 125.660 128.885 -3.225 RESID 29 (R): HA 5.261 5.261 5.470 -0.209 RESID 29 (R): C 174.450 174.450 174.044 0.406 RESID 29 (R): CA 54.090 54.090 53.995 0.095 RESID 29 (R): CB 34.140 34.140 33.907 0.233 RESID 29 (R): H 8.896 8.896 9.369 -0.473 RESID 30 (A): N 126.340 126.340 131.346 -5.006 RESID 30 (A): HA 5.469 5.469 5.399 0.070 RESID 30 (A): C 175.320 175.320 175.666 -0.346 RESID 30 (A): CA 50.510 50.510 50.082 0.428 RESID 30 (A): CB 22.710 22.710 21.142 1.568 RESID 30 (A): H 8.904 8.904 9.337 -0.433 RESID 31 (S): N 119.770 119.770 121.884 -2.114 RESID 31 (S): HA 5.623 5.623 5.717 -0.094 RESID 31 (S): C 173.740 173.740 173.559 0.181 RESID 31 (S): CA 56.240 56.240 57.602 -1.362 RESID 31 (S): CB 64.840 64.840 64.141 0.699 RESID 31 (S): H 8.985 8.985 8.929 0.056 RESID 32 (I): N 121.310 121.310 122.500 -1.190 RESID 32 (I): HA 5.247 5.247 4.960 0.287 RESID 32 (I): C 174.970 174.970 174.169 0.801 RESID 32 (I): CA 59.510 59.510 59.419 0.091 RESID 32 (I): CB 41.850 41.850 42.254 -0.404 RESID 32 (I): H 8.936 8.936 9.215 -0.279 RESID 33 (T): N 122.930 122.930 121.479 1.451 RESID 33 (T): HA 4.881 4.881 5.369 -0.488 RESID 33 (T): C 172.590 172.590 172.931 -0.341 RESID 33 (T): CA 61.930 61.930 61.949 -0.019 RESID 33 (T): CB 71.130 71.130 70.997 0.133 RESID 33 (T): H 9.679 9.679 9.209 0.470 RESID 34 (I): N 128.720 128.720 128.262 0.458 RESID 34 (I): HA 4.615 4.615 4.975 -0.360 RESID 34 (I): C 175.170 175.170 173.438 1.732 RESID 34 (I): CA 60.680 60.680 58.993 1.687 RESID 34 (I): CB 40.430 40.430 40.825 -0.395 RESID 34 (I): H 8.644 8.644 8.990 -0.346 RESID 35 (S): N 125.340 125.340 125.200 0.140 RESID 35 (S): HA 4.897 4.897 4.857 0.040 RESID 35 (S): C 173.700 173.700 172.959 0.741 RESID 35 (S): CA 56.370 56.370 55.628 0.742 RESID 35 (S): CB 64.510 64.510 62.569 1.941 RESID 35 (S): H 9.413 9.413 9.014 0.399 RESID 36 (P): C 175.420 175.420 176.845 -1.425 RESID 36 (P): CA 64.680 64.680 64.534 0.146 RESID 36 (P): CB 31.770 31.770 31.563 0.207 RESID 37 (D): N 114.040 114.040 116.706 -2.666 RESID 37 (D): HA 4.642 4.642 4.505 0.137 RESID 37 (D): C 173.770 173.770 176.294 -2.524 RESID 37 (D): CA 53.490 53.490 54.988 -1.498 RESID 37 (D): CB 40.490 40.490 40.305 0.185 RESID 37 (D): H 7.679 7.679 8.398 -0.719 RESID 38 (D): N 116.030 116.030 116.979 -0.949 RESID 38 (D): HA 3.969 3.969 4.285 -0.316 RESID 38 (D): C 172.640 172.640 173.865 -1.225 RESID 38 (D): CA 55.550 55.550 55.270 0.280 RESID 38 (D): CB 36.360 36.360 40.159 -3.799 RESID 38 (D): H 8.368 8.368 7.942 0.426 RESID 39 (L): N 113.820 113.820 117.696 -3.876 RESID 39 (L): HA 5.232 5.232 5.622 -0.390 RESID 39 (L): C 177.910 177.910 174.432 3.478 RESID 39 (L): CA 52.750 52.750 53.394 -0.644 RESID 39 (L): CB 45.250 45.250 45.638 -0.388 RESID 39 (L): H 7.086 7.086 7.247 -0.161 RESID 40 (V): N 122.460 122.460 126.447 -3.987 RESID 40 (V): HA 5.035 5.035 5.044 -0.009 RESID 40 (V): C 175.160 175.160 174.904 0.256 RESID 40 (V): CA 62.090 62.090 61.080 1.010 RESID 40 (V): CB 34.410 34.410 35.069 -0.659 RESID 40 (V): H 10.020 10.020 9.168 0.852 RESID 41 (S): N 121.400 121.400 119.206 2.194 RESID 41 (S): HA 5.077 5.077 4.929 0.148 RESID 41 (S): C 171.710 171.710 172.975 -1.265 RESID 41 (S): CA 56.500 56.500 56.581 -0.082 RESID 41 (S): CB 66.850 66.850 66.183 0.667 RESID 41 (S): H 8.858 8.858 9.245 -0.387 RESID 42 (G): N 108.790 108.790 107.011 1.779 RESID 42 (G): C 170.990 170.990 170.918 0.072 RESID 42 (G): CA 47.100 47.100 45.313 1.787 RESID 42 (G): H 7.738 7.738 8.097 -0.359 RESID 43 (E): N 117.740 117.740 118.238 -0.498 RESID 43 (E): HA 5.418 5.418 5.118 0.300 RESID 43 (E): C 175.080 175.080 174.669 0.411 RESID 43 (E): CA 54.470 54.470 54.523 -0.053 RESID 43 (E): CB 34.550 34.550 33.622 0.928 RESID 43 (E): H 8.506 8.506 8.759 -0.253 RESID 44 (I): N 122.500 122.500 123.449 -0.949 RESID 44 (I): HA 5.020 5.020 4.623 0.397 RESID 44 (I): C 174.100 174.100 174.261 -0.161 RESID 44 (I): CA 59.930 59.930 60.362 -0.432 RESID 44 (I): CB 43.270 43.270 40.385 2.885 RESID 44 (I): H 9.355 9.355 9.176 0.179 RESID 45 (I): N 126.970 126.970 128.749 -1.779 RESID 45 (I): HA 4.211 4.211 4.591 -0.380 RESID 45 (I): C 173.920 173.920 173.777 0.143 RESID 45 (I): CA 60.690 60.690 59.452 1.238 RESID 45 (I): CB 41.580 41.580 40.203 1.377 RESID 45 (I): H 9.053 9.053 9.120 -0.067 RESID 46 (A): N 128.540 128.540 130.773 -2.233 RESID 46 (A): HA 4.950 4.950 4.906 0.044 RESID 46 (A): C 173.270 173.270 175.011 -1.741 RESID 46 (A): CA 50.840 50.840 49.978 0.862 RESID 46 (A): CB 21.020 21.020 20.555 0.466 RESID 46 (A): H 8.611 8.611 9.155 -0.544 RESID 47 (A): N 124.920 124.920 126.445 -1.525 RESID 47 (A): HA 5.210 5.210 4.715 0.495 RESID 47 (A): C 173.720 173.720 174.914 -1.194 RESID 47 (A): CA 51.160 51.160 50.216 0.944 RESID 47 (A): CB 24.340 24.340 21.709 2.631 RESID 47 (A): H 9.068 9.068 8.824 0.244 RESID 48 (A): N 120.770 120.770 125.870 -5.100 RESID 48 (A): HA 5.609 5.609 4.789 0.820 RESID 48 (A): C 173.850 173.850 175.878 -2.028 RESID 48 (A): CA 51.160 51.160 50.315 0.845 RESID 48 (A): CB 23.920 23.920 22.407 1.513 RESID 48 (A): H 9.460 9.460 8.878 0.582 RESID 53 (S): C 174.960 174.960 175.396 -0.436 RESID 53 (S): CA 61.450 61.450 60.514 0.936 RESID 53 (S): CB 63.490 63.490 63.060 0.430 RESID 54 (K): N 120.010 120.010 119.024 0.986 RESID 54 (K): HA 4.434 4.434 4.451 -0.017 RESID 54 (K): C 176.020 176.020 176.723 -0.703 RESID 54 (K): CA 55.670 55.670 56.530 -0.860 RESID 54 (K): CB 32.790 32.790 33.268 -0.478 RESID 54 (K): H 8.065 8.065 7.717 0.348 RESID 55 (D): N 121.500 121.500 121.146 0.354 RESID 55 (D): HA 4.570 4.570 4.803 -0.233 RESID 55 (D): C 176.210 176.210 176.199 0.011 RESID 55 (D): CA 54.590 54.590 54.104 0.486 RESID 55 (D): CB 42.120 42.120 42.862 -0.742 RESID 55 (D): H 7.342 7.342 7.877 -0.535 RESID 56 (T): N 115.620 115.620 115.248 0.372 RESID 56 (T): HA 4.351 4.351 4.426 -0.075 RESID 56 (T): C 175.850 175.850 174.089 1.761 RESID 56 (T): CA 61.770 61.770 61.500 0.270 RESID 56 (T): CB 69.370 69.370 70.278 -0.909 RESID 56 (T): H 8.279 8.279 8.273 0.006 RESID 57 (G): N 109.740 109.740 111.537 -1.797 RESID 57 (G): C 171.580 171.580 171.804 -0.224 RESID 57 (G): CA 45.570 45.570 45.464 0.106 RESID 57 (G): H 8.392 8.392 8.161 0.231 RESID 58 (P): HA 4.242 4.242 4.496 -0.254 RESID 58 (P): C 175.250 175.250 175.937 -0.687 RESID 58 (P): CA 63.580 63.580 62.698 0.882 RESID 58 (P): CB 32.650 32.650 33.027 -0.377 RESID 59 (A): N 125.720 125.720 123.540 2.180 RESID 59 (A): HA 4.551 4.551 4.677 -0.126 RESID 59 (A): C 177.290 177.290 176.621 0.669 RESID 59 (A): CA 50.910 50.910 50.517 0.393 RESID 59 (A): CB 21.770 21.770 21.482 0.288 RESID 59 (A): H 8.519 8.519 8.222 0.297 RESID 60 (L): N 121.740 121.740 121.427 0.313 RESID 60 (L): HA 4.784 4.784 4.261 0.523 RESID 60 (L): C 175.420 175.420 177.097 -1.677 RESID 60 (L): CA 53.280 53.280 55.443 -2.163 RESID 60 (L): CB 42.590 42.590 42.549 0.041 RESID 60 (L): H 8.363 8.363 8.483 -0.120 RESID 61 (D): N 117.480 117.480 122.157 -4.677 RESID 61 (D): HA 4.559 4.559 4.792 -0.233 RESID 61 (D): C 177.190 177.190 175.584 1.606 RESID 61 (D): CA 53.890 53.890 53.399 0.491 RESID 61 (D): CB 41.170 41.170 42.066 -0.896 RESID 61 (D): H 7.758 7.758 8.676 -0.918 RESID 62 (G): N 109.820 109.820 112.955 -3.135 RESID 62 (G): C 173.360 173.360 173.738 -0.378 RESID 62 (G): CA 45.130 45.130 45.239 -0.109 RESID 62 (G): H 8.656 8.656 8.356 0.300 RESID 63 (D): N 121.160 121.160 120.325 0.835 RESID 63 (D): HA 4.502 4.502 4.267 0.235 RESID 63 (D): C 176.020 176.020 174.867 1.153 RESID 63 (D): CA 55.100 55.100 54.974 0.126 RESID 63 (D): CB 41.720 41.720 41.001 0.719 RESID 63 (D): H 8.099 8.099 7.984 0.115 RESID 64 (V): N 114.530 114.530 120.033 -5.503 RESID 64 (V): HA 4.441 4.441 4.547 -0.106 RESID 64 (V): C 175.410 175.410 174.201 1.209 RESID 64 (V): CA 57.510 57.510 58.298 -0.788 RESID 64 (V): CB 33.800 33.800 33.091 0.709 RESID 64 (V): H 7.721 7.721 7.901 -0.180 RESID 65 (P): HA 4.475 4.475 4.332 0.143 RESID 66 (F): N 113.770 113.770 114.382 -0.612 RESID 66 (F): HA 5.285 5.285 4.970 0.315 RESID 66 (F): H 5.717 5.717 7.161 -1.444 RESID 67 (S): N 116.550 116.550 118.586 -2.036 RESID 67 (S): HA 4.037 4.037 4.049 -0.012 RESID 67 (S): C 175.300 175.300 176.431 -1.131 RESID 67 (S): CA 63.030 63.030 62.509 0.521 RESID 67 (S): H 7.521 7.521 8.136 -0.615 RESID 68 (Q): N 120.360 120.360 117.993 2.367 RESID 68 (Q): HA 4.421 4.421 4.267 0.154 RESID 68 (Q): C 177.110 177.110 176.603 0.507 RESID 68 (Q): CA 58.130 58.130 57.851 0.279 RESID 68 (Q): CB 27.340 27.340 27.829 -0.489 RESID 68 (Q): H 9.197 9.197 8.640 0.557 RESID 69 (K): N 118.620 118.620 116.761 1.859 RESID 69 (K): HA 4.598 4.598 4.541 0.057 RESID 69 (K): C 175.180 175.180 174.863 0.317 RESID 69 (K): CA 57.480 57.480 56.011 1.469 RESID 69 (K): CB 34.170 34.170 34.477 -0.308 RESID 69 (K): H 8.465 8.465 8.063 0.402 RESID 70 (V): N 117.230 117.230 119.894 -2.664 RESID 70 (V): HA 4.979 4.979 4.824 0.155 RESID 70 (V): C 173.500 173.500 173.988 -0.488 RESID 70 (V): CA 60.820 60.820 59.855 0.965 RESID 70 (V): CB 35.320 35.320 33.637 1.683 RESID 70 (V): H 7.585 7.585 7.777 -0.192 RESID 71 (A): N 129.280 129.280 133.560 -4.280 RESID 71 (A): HA 4.936 4.936 4.750 0.186 RESID 71 (A): C 177.020 177.020 175.696 1.324 RESID 71 (A): CA 51.320 51.320 50.804 0.516 RESID 71 (A): CB 21.190 21.190 20.104 1.087 RESID 71 (A): H 9.009 9.009 9.253 -0.244 RESID 72 (V): N 127.330 127.330 125.064 2.266 RESID 72 (V): HA 5.163 5.163 5.006 0.157 RESID 72 (V): C 175.860 175.860 175.035 0.825 RESID 72 (V): CA 61.880 61.880 60.372 1.508 RESID 72 (V): CB 33.630 33.630 33.831 -0.201 RESID 72 (V): H 9.082 9.082 8.523 0.559 RESID 73 (S): N 122.040 122.040 122.563 -0.523 RESID 73 (S): HA 4.951 4.951 4.792 0.159 RESID 73 (S): C 173.460 173.460 172.044 1.416 RESID 73 (S): CA 57.220 57.220 56.822 0.398 RESID 73 (S): CB 66.700 66.700 65.292 1.408 RESID 73 (S): H 9.520 9.520 9.188 0.332 RESID 74 (N): N 119.030 119.030 120.214 -1.184 RESID 74 (N): HA 5.005 5.005 4.814 0.191 RESID 74 (N): C 174.040 174.040 174.129 -0.089 RESID 74 (N): CA 54.590 54.590 53.374 1.216 RESID 74 (N): CB 39.580 39.580 39.672 -0.092 RESID 74 (N): H 8.713 8.713 8.548 0.165 RESID 75 (Y): N 124.580 124.580 128.130 -3.550 RESID 75 (Y): HA 4.582 4.582 4.725 -0.143 RESID 75 (Y): C 173.570 173.570 173.278 0.292 RESID 75 (Y): CA 57.480 57.480 57.318 0.162 RESID 75 (Y): CB 42.490 42.490 40.842 1.648 RESID 75 (Y): H 8.409 8.409 9.164 -0.755 RESID 76 (D): N 128.860 128.860 126.602 2.258 RESID 76 (D): HA 5.093 5.093 5.090 0.003 RESID 76 (D): C 174.750 174.750 174.545 0.205 RESID 76 (D): CA 53.420 53.420 52.783 0.637 RESID 76 (D): CB 41.880 41.880 42.749 -0.869 RESID 76 (D): H 8.057 8.057 8.255 -0.198 RESID 77 (S): N 117.800 117.800 118.316 -0.516 RESID 77 (S): HA 4.373 4.373 4.418 -0.045 RESID 77 (S): C 174.680 174.680 173.190 1.490 RESID 77 (S): CA 58.980 58.980 58.402 0.578 RESID 77 (S): CB 65.220 65.220 64.507 0.714 RESID 77 (S): H 7.594 7.594 8.020 -0.426 RESID 78 (D): N 123.410 123.410 124.289 -0.879 RESID 78 (D): HA 4.347 4.347 4.342 0.005 RESID 78 (D): C 174.720 174.720 175.498 -0.778 RESID 78 (D): CA 55.970 55.970 55.524 0.446 RESID 78 (D): CB 40.190 40.190 40.150 0.040 RESID 78 (D): H 9.089 9.089 8.972 0.117 RESID 79 (G): N 105.240 105.240 101.250 3.990 RESID 79 (G): C 173.930 173.930 173.813 0.117 RESID 79 (G): CA 45.420 45.420 45.052 0.368 RESID 79 (G): H 8.631 8.631 8.120 0.511 RESID 80 (Y): N 118.850 118.850 119.818 -0.968 RESID 80 (Y): HA 4.408 4.408 5.332 -0.924 RESID 80 (Y): C 175.200 175.200 175.251 -0.051 RESID 80 (Y): CA 58.260 58.260 57.462 0.798 RESID 80 (Y): CB 40.730 40.730 41.117 -0.387 RESID 80 (Y): H 8.228 8.228 7.935 0.293 RESID 81 (V): N 114.830 114.830 115.380 -0.550 RESID 81 (V): HA 5.346 5.346 5.472 -0.126 RESID 81 (V): C 175.580 175.580 174.879 0.701 RESID 81 (V): CA 59.310 59.310 59.471 -0.161 RESID 81 (V): CB 35.590 35.590 34.749 0.841 RESID 81 (V): H 9.058 9.058 9.117 -0.059 RESID 82 (G): N 110.680 110.680 113.583 -2.903 RESID 82 (G): C 174.230 174.230 172.466 1.764 RESID 82 (G): CA 46.930 46.930 45.847 1.083 RESID 82 (G): H 8.439 8.439 9.355 -0.916 RESID 83 (S): N 122.560 122.560 116.169 6.391 RESID 83 (S): HA 5.473 5.473 5.545 -0.072 RESID 83 (S): C 169.920 169.920 172.924 -3.004 RESID 83 (S): CA 58.130 58.130 57.009 1.121 RESID 83 (S): CB 67.720 67.720 66.382 1.339 RESID 83 (S): H 9.289 9.289 8.780 0.509 RESID 84 (Q): N 121.660 121.660 120.512 1.148 RESID 84 (Q): HA 5.439 5.439 5.551 -0.112 RESID 84 (Q): C 173.290 173.290 173.865 -0.575 RESID 84 (Q): CA 53.350 53.350 53.678 -0.328 RESID 84 (Q): CB 32.750 32.750 33.438 -0.688 RESID 84 (Q): H 9.227 9.227 9.176 0.051 RESID 85 (A): N 125.650 125.650 124.645 1.005 RESID 85 (A): HA 5.647 5.647 5.139 0.508 RESID 85 (A): C 175.950 175.950 174.967 0.983 RESID 85 (A): CA 50.070 50.070 51.037 -0.967 RESID 85 (A): CB 23.150 23.150 21.934 1.216 RESID 85 (A): H 9.565 9.565 9.205 0.360 RESID 86 (V): N 120.460 120.460 126.322 -5.862 RESID 86 (V): HA 4.892 4.892 4.731 0.161 RESID 86 (V): C 175.330 175.330 174.650 0.680 RESID 86 (V): CA 61.020 61.020 61.766 -0.746 RESID 86 (V): CB 34.580 34.580 32.861 1.719 RESID 86 (V): H 8.831 8.831 9.162 -0.331 RESID 87 (F): N 122.820 122.820 126.009 -3.189 RESID 87 (F): HA 6.118 6.118 5.775 0.343 RESID 87 (F): C 174.680 174.680 174.348 0.332 RESID 87 (F): CA 54.270 54.270 54.710 -0.440 RESID 87 (F): CB 42.700 42.700 42.905 -0.205 RESID 87 (F): H 8.367 8.367 8.968 -0.601 RESID 88 (S): N 114.380 114.380 115.408 -1.028 RESID 88 (S): HA 4.943 4.943 4.658 0.285 RESID 88 (S): C 172.100 172.100 173.360 -1.260 RESID 88 (S): CA 57.410 57.410 57.502 -0.092 RESID 88 (S): CB 66.090 66.090 66.479 -0.389 RESID 88 (S): H 8.317 8.317 8.568 -0.251 RESID 89 (D): N 120.080 120.080 117.617 2.463 RESID 89 (D): HA 4.026 4.026 4.265 -0.239 RESID 89 (D): C 175.650 175.650 175.442 0.208 RESID 89 (D): CA 56.040 56.040 55.637 0.403 RESID 89 (D): CB 38.980 38.980 39.664 -0.684 RESID 89 (D): H 8.373 8.373 8.599 -0.226 RESID 90 (L): N 120.920 120.920 118.053 2.867 RESID 90 (L): HA 4.327 4.327 5.020 -0.693 RESID 90 (L): C 177.990 177.990 177.374 0.616 RESID 90 (L): CA 55.910 55.910 54.207 1.703 RESID 90 (L): CB 42.610 42.610 43.596 -0.986 RESID 90 (L): H 9.440 9.440 8.297 1.143 RESID 91 (T): N 110.970 110.970 113.461 -2.491 RESID 91 (T): HA 4.652 4.652 5.121 -0.469 RESID 91 (T): C 176.640 176.640 175.231 1.409 RESID 91 (T): CA 60.620 60.620 58.704 1.916 RESID 91 (T): CB 70.760 70.760 71.143 -0.383 RESID 91 (T): H 8.745 8.745 8.477 0.268 RESID 92 (F): N 119.220 119.220 122.663 -3.443 RESID 92 (F): HA 4.320 4.320 4.169 0.151 RESID 92 (F): C 178.830 178.830 175.250 3.580 RESID 92 (F): CA 58.200 58.200 61.461 -3.260 RESID 92 (F): CB 36.020 36.020 39.360 -3.340 RESID 92 (F): H 9.378 9.378 8.626 0.752 RESID 93 (A): N 118.700 118.700 118.807 -0.107 RESID 93 (A): HA 4.234 4.234 4.188 0.046 RESID 93 (A): C 179.900 179.900 178.802 1.098 RESID 93 (A): CA 54.270 54.270 53.939 0.331 RESID 93 (A): CB 19.170 19.170 18.784 0.386 RESID 93 (A): H 8.036 8.036 8.292 -0.256 RESID 94 (E): N 118.280 118.280 118.159 0.121 RESID 94 (E): HA 3.966 3.966 3.974 -0.008 RESID 94 (E): C 177.370 177.370 178.284 -0.914 RESID 94 (E): CA 58.000 58.000 57.460 0.540 RESID 94 (E): CB 30.250 30.250 29.163 1.087 RESID 94 (E): H 7.455 7.455 7.634 -0.179 RESID 95 (L): N 117.740 117.740 122.329 -4.589 RESID 95 (L): HA 3.840 3.840 3.996 -0.156 RESID 95 (L): C 177.290 177.290 175.362 1.928 RESID 95 (L): CA 59.900 59.900 59.535 0.365 RESID 95 (L): H 7.121 7.121 7.439 -0.318 RESID 96 (P): C 179.870 179.870 179.211 0.659 RESID 96 (P): CA 65.800 65.800 64.980 0.820 RESID 96 (P): CB 31.600 31.600 31.137 0.463 RESID 97 (Q): N 114.090 114.090 119.232 -5.142 RESID 97 (Q): HA 4.187 4.187 4.136 0.051 RESID 97 (Q): C 177.900 177.900 177.950 -0.050 RESID 97 (Q): CA 57.670 57.670 58.742 -1.072 RESID 97 (Q): CB 29.000 29.000 28.732 0.268 RESID 97 (Q): H 7.787 7.787 7.990 -0.203 RESID 98 (L): N 119.820 119.820 115.786 4.034 RESID 98 (L): HA 3.915 3.915 4.399 -0.484 RESID 98 (L): C 178.030 178.030 177.676 0.354 RESID 98 (L): CA 57.670 57.670 57.213 0.457 RESID 98 (L): CB 42.440 42.440 41.204 1.236 RESID 98 (L): H 8.086 8.086 8.171 -0.085 RESID 99 (A): N 118.210 118.210 121.172 -2.962 RESID 99 (A): HA 3.807 3.807 4.034 -0.227 RESID 99 (A): C 177.090 177.090 179.045 -1.955 RESID 99 (A): CA 54.730 54.730 54.591 0.139 RESID 99 (A): CB 18.400 18.400 18.071 0.329 RESID 99 (A): H 7.349 7.349 7.777 -0.428 RESID 100 (N): N 112.410 112.410 117.206 -4.796 RESID 100 (N): HA 4.374 4.374 4.340 0.034 RESID 100 (N): C 176.240 176.240 177.631 -1.391 RESID 100 (N): CA 54.270 54.270 56.445 -2.175 RESID 100 (N): CB 38.620 38.620 38.145 0.475 RESID 100 (N): H 7.443 7.443 7.664 -0.221 RESID 101 (M): N 115.650 115.650 121.130 -5.480 RESID 101 (M): HA 3.738 3.738 4.116 -0.378 RESID 101 (M): C 176.070 176.070 178.290 -2.220 RESID 101 (M): CA 59.510 59.510 58.891 0.619 RESID 101 (M): CB 35.170 35.170 32.627 2.543 RESID 101 (M): H 7.733 7.733 7.794 -0.061 RESID 102 (N): N 114.600 114.600 117.187 -2.587 RESID 102 (N): HA 4.832 4.832 4.434 0.398 RESID 102 (N): C 174.870 174.870 177.876 -3.006 RESID 102 (N): CA 53.610 53.610 55.770 -2.160 RESID 102 (N): CB 42.930 42.930 38.051 4.879 RESID 102 (N): H 7.189 7.189 8.156 -0.967 RESID 103 (S): C 175.690 175.690 176.159 -0.469 RESID 103 (S): CA 61.540 61.540 61.561 -0.021 RESID 103 (S): CB 63.350 63.350 63.089 0.261 RESID 104 (D): N 121.490 121.490 120.659 0.831 RESID 104 (D): HA 4.750 4.750 4.459 0.291 RESID 104 (D): C 176.290 176.290 176.438 -0.148 RESID 104 (D): CA 56.560 56.560 56.046 0.514 RESID 104 (D): CB 41.330 41.330 40.968 0.362 RESID 104 (D): H 8.761 8.761 7.905 0.856 RESID 105 (A): N 121.330 121.330 118.693 2.637 RESID 105 (A): HA 4.352 4.352 4.283 0.069 RESID 105 (A): C 175.950 175.950 177.767 -1.817 RESID 105 (A): CA 51.970 51.970 53.311 -1.341 RESID 105 (A): CB 18.890 18.890 19.842 -0.952 RESID 105 (A): H 7.847 7.847 7.581 0.266 RESID 106 (A): N 120.580 120.580 120.668 -0.088 RESID 106 (A): HA 4.117 4.117 4.476 -0.359 RESID 106 (A): C 178.440 178.440 178.128 0.312 RESID 106 (A): CA 54.460 54.460 52.352 2.107 RESID 106 (A): CB 19.200 19.200 20.296 -1.096 RESID 106 (A): H 7.183 7.183 7.636 -0.453 RESID 107 (G): N 106.130 106.130 107.065 -0.935 RESID 107 (G): C 174.310 174.310 173.285 1.025 RESID 107 (G): CA 45.750 45.750 45.239 0.511 RESID 107 (G): H 8.554 8.554 8.649 -0.095 RESID 108 (V): N 121.330 121.330 114.622 6.708 RESID 108 (V): HA 4.525 4.525 4.457 0.068 RESID 108 (V): C 174.360 174.360 173.473 0.887 RESID 108 (V): CA 61.740 61.740 58.793 2.947 RESID 108 (V): CB 32.950 32.950 33.620 -0.670 RESID 108 (V): H 7.806 7.806 7.287 0.519 RESID 109 (N): N 124.120 124.120 119.273 4.847 RESID 109 (N): HA 4.991 4.991 5.010 -0.019 RESID 109 (N): C 172.880 172.880 173.473 -0.593 RESID 109 (N): CA 52.830 52.830 51.835 0.995 RESID 109 (N): CB 42.690 42.690 40.902 1.788 RESID 109 (N): H 8.617 8.617 8.680 -0.063 RESID 110 (L): N 124.250 124.250 126.287 -2.037 RESID 110 (L): HA 4.768 4.768 4.440 0.328 RESID 110 (L): C 173.470 173.470 175.402 -1.932 RESID 110 (L): CA 54.990 54.990 54.104 0.886 RESID 110 (L): CB 45.600 45.600 43.560 2.040 RESID 110 (L): H 7.885 7.885 8.512 -0.627 RESID 111 (S): N 116.380 116.380 119.606 -3.226 RESID 111 (S): HA 4.711 4.711 4.727 -0.016 RESID 111 (S): C 172.350 172.350 173.040 -0.690 RESID 111 (S): CA 56.890 56.890 57.163 -0.273 RESID 111 (S): CB 66.410 66.410 64.344 2.066 RESID 111 (S): H 8.681 8.681 8.825 -0.144 RESID 112 (L): N 125.080 125.080 121.387 3.693 RESID 112 (L): HA 5.078 5.078 5.394 -0.316 RESID 112 (L): C 174.950 174.950 175.496 -0.546 RESID 112 (L): CA 53.480 53.480 54.137 -0.657 RESID 112 (L): CB 46.060 46.060 45.547 0.513 RESID 112 (L): H 8.482 8.482 8.409 0.073 RESID 113 (R): N 119.310 119.310 118.837 0.473 RESID 113 (R): HA 4.835 4.835 4.909 -0.074 RESID 113 (R): C 173.170 173.170 173.943 -0.773 RESID 113 (R): CA 54.530 54.530 55.184 -0.654 RESID 113 (R): CB 34.090 34.090 35.641 -1.551 RESID 113 (R): H 8.471 8.471 9.218 -0.747 RESID 114 (R): N 122.950 122.950 120.768 2.182 RESID 114 (R): HA 5.274 5.274 4.729 0.545 RESID 114 (R): C 175.810 175.810 175.079 0.731 RESID 114 (R): CA 54.660 54.660 55.299 -0.639 RESID 114 (R): CB 32.870 32.870 32.231 0.639 RESID 114 (R): H 8.976 8.976 8.666 0.310 RESID 115 (N): N 126.960 126.960 124.269 2.691 RESID 115 (N): HA 4.912 4.912 4.866 0.046 RESID 115 (N): C 175.230 175.230 175.159 0.071 RESID 115 (N): CA 51.910 51.910 51.903 0.007 RESID 115 (N): CB 39.970 39.970 39.422 0.548 RESID 115 (N): H 9.446 9.446 9.070 0.376 RESID 116 (G): N 116.850 116.850 115.576 1.274 RESID 116 (G): H 9.171 9.171 8.488 0.683 RESID 117 (N): N 125.360 125.360 123.095 2.265 RESID 117 (N): HA 4.425 4.425 4.840 -0.415 RESID 117 (N): C 172.050 172.050 174.870 -2.820 RESID 117 (N): CA 53.090 53.090 53.598 -0.508 RESID 117 (N): CB 38.690 38.690 40.302 -1.612 RESID 117 (N): H 8.802 8.802 8.164 0.638 RESID 118 (I): N 118.420 118.420 117.350 1.070 RESID 118 (I): HA 4.613 4.613 4.504 0.109 RESID 118 (I): C 174.560 174.560 173.779 0.781 RESID 118 (I): CA 60.160 60.160 60.478 -0.318 RESID 118 (I): CB 40.180 40.180 39.531 0.649 RESID 118 (I): H 7.661 7.661 8.057 -0.396 RESID 119 (V): N 127.270 127.270 125.208 2.062 RESID 119 (V): HA 4.778 4.778 4.502 0.276 RESID 119 (V): C 174.400 174.400 175.197 -0.797 RESID 119 (V): CA 62.130 62.130 61.186 0.944 RESID 119 (V): CB 34.290 34.290 33.146 1.144 RESID 119 (V): H 8.921 8.921 8.745 0.176 RESID 120 (I): N 125.190 125.190 121.858 3.332 RESID 120 (I): HA 4.642 4.642 4.919 -0.277 RESID 120 (I): C 174.760 174.760 173.585 1.175 RESID 120 (I): CA 61.080 61.080 59.214 1.866 RESID 120 (I): CB 42.340 42.340 40.624 1.716 RESID 120 (I): H 8.966 8.966 9.145 -0.179 RESID 121 (L): N 130.790 130.790 127.721 3.069 RESID 121 (L): HA 5.255 5.255 5.195 0.060 RESID 121 (L): C 175.620 175.620 174.567 1.053 RESID 121 (L): CA 53.870 53.870 53.711 0.159 RESID 121 (L): CB 45.380 45.380 45.203 0.177 RESID 121 (L): H 9.469 9.469 9.105 0.364 RESID 122 (E): N 127.240 127.240 125.483 1.757 RESID 122 (E): HA 5.065 5.065 5.304 -0.239 RESID 122 (E): C 175.150 175.150 175.330 -0.180 RESID 122 (E): CA 55.380 55.380 54.701 0.679 RESID 122 (E): CB 33.820 33.820 33.917 -0.097 RESID 122 (E): H 8.737 8.737 9.212 -0.475 RESID 123 (G): N 110.660 110.660 110.766 -0.106 RESID 123 (G): C 172.210 172.210 172.314 -0.104 RESID 123 (G): CA 45.360 45.360 44.648 0.713 RESID 123 (G): H 8.926 8.926 9.127 -0.201 RESID 124 (R): N 122.760 122.760 117.580 5.180 RESID 124 (R): HA 4.971 4.971 5.119 -0.148 RESID 124 (R): C 173.450 173.450 173.738 -0.288 RESID 124 (R): CA 55.640 55.640 54.975 0.665 RESID 124 (R): CB 34.020 34.020 35.981 -1.961 RESID 124 (R): H 8.960 8.960 9.017 -0.057 RESID 125 (A): N 125.310 125.310 123.555 1.755 RESID 125 (A): HA 4.802 4.802 4.749 0.053 RESID 125 (A): C 174.180 174.180 174.877 -0.697 RESID 125 (A): CA 51.060 51.060 51.076 -0.016 RESID 125 (A): CB 22.120 22.120 21.336 0.784 RESID 125 (A): H 8.798 8.798 9.116 -0.318 RESID 126 (D): N 122.090 122.090 126.151 -4.061 RESID 126 (D): HA 4.685 4.685 4.928 -0.243 RESID 126 (D): C 175.550 175.550 175.414 0.136 RESID 126 (D): CA 53.550 53.550 54.112 -0.562 RESID 126 (D): CB 40.850 40.850 40.924 -0.074 RESID 126 (D): H 8.538 8.538 8.370 0.168 RESID 127 (L): N 126.040 126.040 121.561 4.479 RESID 127 (L): HA 4.715 4.715 4.653 0.062 RESID 127 (L): C 179.010 179.010 177.887 1.123 RESID 127 (L): CA 54.920 54.920 54.640 0.280 RESID 127 (L): CB 40.180 40.180 42.621 -2.442 RESID 127 (L): H 7.633 7.633 7.856 -0.223 RESID 128 (T): N 117.300 117.300 116.752 0.548 RESID 128 (T): HA 3.431 3.431 4.088 -0.657 RESID 128 (T): C 176.060 176.060 175.774 0.286 RESID 128 (T): CA 66.910 66.910 65.769 1.141 RESID 128 (T): CB 69.320 69.320 68.558 0.762 RESID 128 (T): H 8.946 8.946 8.345 0.601 RESID 129 (S): N 114.130 114.130 113.967 0.163 RESID 129 (S): HA 4.438 4.438 4.664 -0.226 RESID 129 (S): C 173.830 173.830 174.510 -0.680 RESID 129 (S): CA 58.980 58.980 57.549 1.431 RESID 129 (S): CB 63.840 63.840 63.492 0.348 RESID 129 (S): H 8.562 8.562 8.217 0.345 RESID 130 (V): N 122.310 122.310 119.731 2.579 RESID 130 (V): HA 4.022 4.022 4.244 -0.222 RESID 130 (V): C 175.000 175.000 175.198 -0.198 RESID 130 (V): CA 62.590 62.590 61.766 0.824 RESID 130 (V): CB 31.930 31.930 32.554 -0.624 RESID 130 (V): H 7.425 7.425 7.415 0.010 RESID 133 (P): C 177.250 177.250 176.959 0.291 RESID 133 (P): CA 64.420 64.420 64.588 -0.168 RESID 133 (P): CB 32.260 32.260 32.408 -0.148 RESID 134 (D): N 117.360 117.360 118.294 -0.934 RESID 134 (D): HA 4.846 4.846 4.636 0.210 RESID 134 (D): C 175.760 175.760 175.775 -0.015 RESID 134 (D): CA 53.940 53.940 53.525 0.415 RESID 134 (D): CB 41.870 41.870 41.153 0.717 RESID 134 (D): H 8.348 8.348 8.428 -0.080 RESID 135 (A): N 123.540 123.540 121.749 1.791 RESID 135 (A): HA 4.283 4.283 4.483 -0.200 RESID 135 (A): C 176.200 176.200 177.035 -0.835 RESID 135 (A): CA 54.270 54.270 52.928 1.343 RESID 135 (A): CB 19.890 19.890 19.579 0.311 RESID 135 (A): H 7.338 7.338 7.261 0.077 RESID 136 (D): N 124.730 124.730 123.637 1.093 RESID 136 (D): HA 4.669 4.669 5.037 -0.368 RESID 136 (D): C 173.480 173.480 174.911 -1.431 RESID 136 (D): CA 53.220 53.220 54.034 -0.814 RESID 136 (D): CB 42.540 42.540 44.360 -1.820 RESID 136 (D): H 8.066 8.066 8.655 -0.589 RESID 137 (V): N 125.150 125.150 124.846 0.304 RESID 137 (V): HA 5.207 5.207 4.888 0.319 RESID 137 (V): C 174.550 174.550 174.995 -0.445 RESID 137 (V): CA 61.020 61.020 60.945 0.075 RESID 137 (V): CB 33.350 33.350 32.265 1.085 RESID 137 (V): H 8.764 8.764 8.817 -0.053 RESID 138 (E): N 126.880 126.880 128.827 -1.947 RESID 138 (E): HA 5.424 5.424 5.347 0.077 RESID 138 (E): C 173.470 173.470 174.660 -1.190 RESID 138 (E): CA 55.250 55.250 54.777 0.473 RESID 138 (E): CB 36.250 36.250 32.321 3.929 RESID 138 (E): H 8.521 8.521 9.310 -0.789 RESID 139 (L): N 126.920 126.920 128.727 -1.807 RESID 139 (L): HA 5.597 5.597 5.385 0.212 RESID 139 (L): C 174.620 174.620 175.191 -0.571 RESID 139 (L): CA 53.480 53.480 53.220 0.260 RESID 139 (L): CB 46.330 46.330 44.441 1.889 RESID 139 (L): H 8.917 8.917 9.181 -0.265 RESID 140 (T): N 124.170 124.170 124.441 -0.271 RESID 140 (T): HA 5.452 5.452 5.099 0.353 RESID 140 (T): C 173.350 173.350 173.364 -0.014 RESID 140 (T): CA 62.520 62.520 61.965 0.555 RESID 140 (T): CB 71.080 71.080 70.721 0.359 RESID 140 (T): H 9.026 9.026 9.425 -0.399 RESID 141 (V): N 126.100 126.100 127.662 -1.562 RESID 141 (V): HA 4.803 4.803 5.404 -0.601 RESID 141 (V): C 172.450 172.450 173.822 -1.372 RESID 141 (V): CA 61.150 61.150 60.216 0.934 RESID 141 (V): CB 35.100 35.100 34.858 0.242 RESID 141 (V): H 9.670 9.670 9.335 0.335 RESID 142 (A): N 129.650 129.650 129.684 -0.034 RESID 142 (A): HA 5.301 5.301 4.973 0.328 RESID 142 (A): C 175.870 175.870 175.664 0.206 RESID 142 (A): CA 50.470 50.470 49.716 0.754 RESID 142 (A): CB 21.710 21.710 21.602 0.108 RESID 142 (A): H 8.770 8.770 9.101 -0.331 RESID 143 (F): N 120.760 120.760 118.308 2.452 RESID 143 (F): HA 4.665 4.665 5.497 -0.832 RESID 143 (F): C 174.760 174.760 173.998 0.762 RESID 143 (F): CA 56.490 56.490 54.008 2.482 RESID 143 (F): CB 41.260 41.260 41.720 -0.460 RESID 143 (F): H 9.313 9.313 8.848 0.465 RESID 144 (P): HA 4.607 4.607 4.469 0.138 RESID 144 (P): C 174.230 174.230 175.715 -1.485 RESID 144 (P): CA 63.440 63.440 63.162 0.278 RESID 144 (P): CB 30.500 30.500 29.481 1.019 RESID 145 (A): N 119.630 119.630 122.831 -3.201 RESID 145 (A): HA 4.407 4.407 4.707 -0.300 RESID 145 (A): C 174.040 174.040 175.659 -1.619 RESID 145 (A): CA 50.400 50.400 51.367 -0.967 RESID 145 (A): CB 23.810 23.810 21.093 2.717 RESID 145 (A): H 7.234 7.234 8.484 -1.250 RESID 146 (A): N 117.290 117.290 120.925 -3.635 RESID 146 (A): HA 3.677 3.677 4.989 -1.312 RESID 146 (A): C 177.360 177.360 175.170 2.190 RESID 146 (A): CA 53.220 53.220 52.337 0.883 RESID 146 (A): CB 18.670 18.670 21.390 -2.720 RESID 146 (A): H 8.190 8.190 8.244 -0.054 RESID 147 (V): N 120.660 120.660 122.798 -2.138 RESID 147 (V): HA 3.971 3.971 4.149 -0.178 RESID 147 (V): C 177.840 177.840 175.370 2.470 RESID 147 (V): CA 62.520 62.520 62.462 0.059 RESID 147 (V): CB 32.600 32.600 33.550 -0.950 RESID 147 (V): H 8.153 8.153 9.071 -0.918 RESID 148 (T): N 121.820 121.820 121.599 0.221 RESID 148 (T): HA 4.250 4.250 4.536 -0.286 RESID 148 (T): C 175.570 175.570 174.800 0.770 RESID 148 (T): CA 63.110 63.110 62.197 0.914 RESID 148 (T): CB 68.780 68.780 70.134 -1.354 RESID 148 (T): H 9.060 9.060 8.874 0.186 RESID 149 (S): N 114.900 114.900 117.545 -2.645 RESID 149 (S): HA 4.604 4.604 4.861 -0.257 RESID 149 (S): C 172.740 172.740 172.098 0.642 RESID 149 (S): CA 57.670 57.670 58.618 -0.948 RESID 149 (S): CB 65.060 65.060 66.223 -1.163 RESID 149 (S): H 7.277 7.277 7.989 -0.712 RESID 150 (T): N 117.480 117.480 116.527 0.953 RESID 150 (T): HA 5.180 5.180 4.748 0.432 RESID 150 (T): C 171.280 171.280 173.304 -2.024 RESID 150 (T): CA 60.880 60.880 60.768 0.112 RESID 150 (T): CB 68.780 68.780 71.133 -2.353 RESID 150 (T): H 8.391 8.391 8.327 0.064 RESID 151 (N): N 122.630 122.630 123.685 -1.055 RESID 151 (N): HA 5.208 5.208 5.092 0.116 RESID 151 (N): C 176.840 176.840 174.211 2.629 RESID 151 (N): CA 52.370 52.370 52.405 -0.035 RESID 151 (N): CB 38.760 38.760 39.850 -1.090 RESID 151 (N): H 8.258 8.258 9.150 -0.892 RESID 152 (G): N 112.460 112.460 110.960 1.500 RESID 152 (G): C 171.530 171.530 172.120 -0.590 RESID 152 (G): CA 42.610 42.610 45.518 -2.908 RESID 152 (G): H 8.936 8.936 8.041 0.895 RESID 153 (D): N 118.450 118.450 122.627 -4.177 RESID 153 (D): HA 4.641 4.641 4.860 -0.219 RESID 153 (D): C 175.820 175.820 175.131 0.689 RESID 153 (D): CA 53.480 53.480 51.828 1.652 RESID 153 (D): CB 41.800 41.800 42.628 -0.828 RESID 153 (D): H 8.152 8.152 7.905 0.247 RESID 154 (R): N 125.660 125.660 124.976 0.684 RESID 154 (R): HA 4.671 4.671 4.431 0.240 RESID 154 (R): C 176.270 176.270 175.726 0.544 RESID 154 (R): CA 55.970 55.970 56.068 -0.098 RESID 154 (R): CB 29.290 29.290 29.834 -0.544 RESID 154 (R): H 8.461 8.461 8.582 -0.121 RESID 155 (I): N 126.290 126.290 124.512 1.778 RESID 155 (I): HA 4.029 4.029 3.997 0.032 RESID 155 (I): C 176.730 176.730 176.650 0.080 RESID 155 (I): CA 63.310 63.310 62.867 0.443 RESID 155 (I): CB 37.940 37.940 38.642 -0.702 RESID 155 (I): H 8.199 8.199 8.653 -0.454 RESID 156 (E): N 119.650 119.650 117.383 2.267 RESID 156 (E): HA 4.663 4.663 4.673 -0.010 RESID 156 (E): C 174.910 174.910 174.969 -0.059 RESID 156 (E): CA 54.460 54.460 53.168 1.292 RESID 156 (E): CB 31.790 31.790 31.334 0.456 RESID 156 (E): H 8.380 8.380 7.923 0.457 RESID 157 (P): HA 4.120 4.120 4.399 -0.279 RESID 157 (P): C 177.710 177.710 176.414 1.296 RESID 157 (P): CA 66.910 66.910 64.816 2.094 RESID 157 (P): CB 31.380 31.380 31.745 -0.365 RESID 158 (E): N 112.170 112.170 115.361 -3.191 RESID 158 (E): HA 4.541 4.541 4.552 -0.011 RESID 158 (E): C 174.890 174.890 174.169 0.721 RESID 158 (E): CA 57.080 57.080 55.672 1.407 RESID 158 (E): CB 30.370 30.370 30.608 -0.238 RESID 158 (E): H 8.514 8.514 8.558 -0.044 RESID 159 (V): N 118.090 118.090 119.393 -1.303 RESID 159 (V): HA 5.244 5.244 4.731 0.513 RESID 159 (V): C 174.260 174.260 174.002 0.258 RESID 159 (V): CA 61.870 61.870 60.671 1.199 RESID 159 (V): CB 35.240 35.240 34.811 0.429 RESID 159 (V): H 7.489 7.489 7.346 0.143 RESID 160 (V): N 124.000 124.000 127.202 -3.202 RESID 160 (V): HA 4.897 4.897 4.553 0.344 RESID 160 (V): C 172.900 172.900 173.418 -0.518 RESID 160 (V): CA 59.050 59.050 60.584 -1.534 RESID 160 (V): CB 35.040 35.040 35.583 -0.542 RESID 160 (V): H 9.061 9.061 8.864 0.197 RESID 161 (Q): N 124.850 124.850 122.204 2.646 RESID 161 (Q): HA 5.669 5.669 5.396 0.273 RESID 161 (Q): C 174.090 174.090 173.539 0.551 RESID 161 (Q): CA 53.870 53.870 53.660 0.210 RESID 161 (Q): CB 36.590 36.590 33.557 3.033 RESID 161 (Q): H 8.729 8.729 8.657 0.072 RESID 162 (W): N 125.290 125.290 122.691 2.599 RESID 162 (W): HA 4.932 4.932 5.041 -0.109 RESID 162 (W): C 174.970 174.970 175.256 -0.286 RESID 162 (W): CA 58.980 58.980 56.099 2.881 RESID 162 (W): CB 33.210 33.210 33.051 0.159 RESID 162 (W): H 9.737 9.737 9.339 0.398 RESID 163 (K): N 124.450 124.450 124.822 -0.372 RESID 163 (K): HA 4.949 4.949 5.232 -0.283 RESID 163 (K): C 176.600 176.600 175.988 0.612 RESID 163 (K): CA 55.380 55.380 55.552 -0.172 RESID 163 (K): CB 32.200 32.200 33.628 -1.428 RESID 163 (K): H 8.607 8.607 8.595 0.012 RESID 164 (L): N 126.720 126.720 126.955 -0.235 RESID 164 (L): HA 4.412 4.412 4.621 -0.209 RESID 164 (L): C 176.240 176.240 175.694 0.546 RESID 164 (L): CA 55.710 55.710 54.025 1.685 RESID 164 (L): CB 42.070 42.070 43.427 -1.357 RESID 164 (L): H 8.421 8.421 9.221 -0.800 RESID 165 (K): N 124.100 124.100 122.919 1.181 RESID 165 (K): HA 4.567 4.567 5.005 -0.438 RESID 165 (K): C 174.700 174.700 174.539 0.161 RESID 165 (K): CA 54.140 54.140 52.415 1.725 RESID 165 (K): CB 33.070 33.070 33.621 -0.551 RESID 165 (K): H 8.478 8.478 8.633 -0.155 RESID 166 (P): HA 4.308 4.308 4.325 -0.017 RESID 166 (P): C 176.680 176.680 177.875 -1.195 RESID 166 (P): CA 63.570 63.570 63.119 0.451 RESID 166 (P): CB 32.940 32.940 32.181 0.759 RESID 167 (G): N 108.330 108.330 108.315 0.015 RESID 167 (G): C 173.420 173.420 174.089 -0.669 RESID 167 (G): CA 46.210 46.210 45.892 0.318 RESID 167 (G): H 7.569 7.569 8.661 -1.092 RESID 168 (V): N 109.980 109.980 115.591 -5.611 RESID 168 (V): HA 4.788 4.788 4.655 0.133 RESID 168 (V): C 176.480 176.480 174.877 1.603 RESID 168 (V): CA 59.050 59.050 59.624 -0.574 RESID 168 (V): CB 37.200 37.200 34.658 2.542 RESID 168 (V): H 6.866 6.866 7.400 -0.534 RESID 169 (V): N 125.260 125.260 121.298 3.962 RESID 169 (V): HA 4.753 4.753 4.983 -0.230 RESID 169 (V): C 176.760 176.760 175.270 1.490 RESID 169 (V): CA 62.650 62.650 60.530 2.120 RESID 169 (V): CB 32.150 32.150 34.481 -2.331 RESID 169 (V): H 8.860 8.860 8.246 0.614 RESID 170 (S): N 124.570 124.570 123.381 1.189 RESID 170 (S): HA 4.986 4.986 4.975 0.011 RESID 170 (S): C 172.580 172.580 172.823 -0.243 RESID 170 (S): CA 59.120 59.120 57.092 2.028 RESID 170 (S): CB 66.220 66.220 66.911 -0.691 RESID 170 (S): H 8.861 8.861 8.702 0.159 RESID 171 (T): N 114.410 114.410 114.627 -0.217 RESID 171 (T): HA 4.854 4.854 4.783 0.071 RESID 171 (T): C 174.240 174.240 173.859 0.381 RESID 171 (T): CA 60.820 60.820 60.857 -0.037 RESID 171 (T): CB 71.260 71.260 70.371 0.889 RESID 171 (T): H 8.426 8.426 8.485 -0.059 RESID 172 (M): N 123.120 123.120 124.965 -1.845 RESID 172 (M): HA 4.641 4.641 4.843 -0.202 RESID 172 (M): C 174.230 174.230 174.479 -0.249 RESID 172 (M): CA 55.380 55.380 54.608 0.772 RESID 172 (M): CB 35.690 35.690 36.264 -0.574 RESID 172 (M): H 8.340 8.340 8.939 -0.599 RESID 173 (S): N 116.190 116.190 118.474 -2.284 RESID 173 (S): HA 5.369 5.369 5.584 -0.215 RESID 173 (S): C 174.750 174.750 172.879 1.871 RESID 173 (S): CA 56.890 56.890 57.455 -0.565 RESID 173 (S): CB 65.960 65.960 66.824 -0.864 RESID 173 (S): H 8.587 8.587 8.725 -0.138 RESID 174 (A): N 127.330 127.330 126.600 0.730 RESID 174 (A): HA 5.387 5.387 5.148 0.239 RESID 174 (A): C 174.260 174.260 174.988 -0.728 RESID 174 (A): CA 52.700 52.700 51.820 0.880 RESID 174 (A): CB 23.370 23.370 22.360 1.010 RESID 174 (A): H 9.026 9.026 9.293 -0.267 RESID 175 (Q): N 117.210 117.210 123.499 -6.289 RESID 175 (Q): HA 5.610 5.610 5.517 0.093 RESID 175 (Q): C 173.590 173.590 174.218 -0.628 RESID 175 (Q): CA 54.400 54.400 54.098 0.302 RESID 175 (Q): CB 33.200 33.200 32.890 0.310 RESID 175 (Q): H 8.379 8.379 9.134 -0.755 RESID 176 (A): N 122.060 122.060 125.251 -3.191 RESID 176 (A): HA 4.656 4.656 4.737 -0.081 RESID 176 (A): C 174.200 174.200 174.487 -0.287 RESID 176 (A): CA 51.710 51.710 50.916 0.794 RESID 176 (A): CB 24.360 24.360 22.734 1.626 RESID 176 (A): H 8.749 8.749 9.044 -0.295 RESID 177 (R): N 119.960 119.960 120.444 -0.484 RESID 177 (R): HA 5.534 5.534 4.288 1.246 RESID 177 (R): C 176.370 176.370 174.789 1.581 RESID 177 (R): CA 54.660 54.660 55.257 -0.597 RESID 177 (R): CB 32.610 32.610 31.340 1.270 RESID 177 (R): H 7.795 7.795 7.862 -0.067 RESID 178 (Y): N 121.900 121.900 122.170 -0.270 RESID 178 (Y): HA 4.692 4.692 4.710 -0.018 RESID 178 (Y): C 173.740 173.740 175.836 -2.096 RESID 178 (Y): CA 58.260 58.260 54.963 3.297 RESID 178 (Y): CB 37.850 37.850 41.763 -3.913 RESID 178 (Y): H 8.574 8.574 8.612 -0.038 RESID 179 (T): N 116.560 116.560 116.582 -0.022 RESID 179 (T): HA 3.723 3.723 4.159 -0.436 RESID 179 (T): C 173.170 173.170 174.222 -1.052 RESID 179 (T): CA 63.770 63.770 62.726 1.044 RESID 179 (T): CB 70.610 70.610 68.157 2.453 RESID 179 (T): H 8.254 8.254 8.762 -0.508 RESID 180 (D): N 125.790 125.790 125.657 0.133 RESID 180 (D): HA 4.296 4.296 4.745 -0.449 RESID 180 (D): C 175.690 175.690 175.524 0.166 RESID 180 (D): CA 51.910 51.910 51.397 0.513 RESID 180 (D): CB 41.980 41.980 41.093 0.888 RESID 180 (D): H 8.175 8.175 8.206 -0.031 RESID 181 (P): HA 4.337 4.337 4.424 -0.087 RESID 181 (P): C 177.880 177.880 177.142 0.738 RESID 181 (P): CA 64.490 64.490 64.131 0.359 RESID 181 (P): CB 32.220 32.220 32.055 0.165 RESID 182 (N): N 117.380 117.380 114.689 2.691 RESID 182 (N): HA 4.651 4.651 4.535 0.116 RESID 182 (N): C 175.950 175.950 174.870 1.080 RESID 182 (N): CA 54.590 54.590 53.221 1.369 RESID 182 (N): CB 39.030 39.030 38.181 0.849 RESID 182 (N): H 8.539 8.539 8.281 0.258 RESID 183 (T): N 112.320 112.320 109.312 3.008 RESID 183 (T): HA 4.313 4.313 4.107 0.206 RESID 183 (T): C 174.800 174.800 173.988 0.812 RESID 183 (T): CA 62.520 62.520 63.071 -0.551 RESID 183 (T): CB 70.020 70.020 67.731 2.289 RESID 183 (T): H 7.733 7.733 7.345 0.388 RESID 184 (R): N 123.680 123.680 123.345 0.335 RESID 184 (R): HA 4.378 4.378 4.686 -0.308 RESID 184 (R): H 7.902 7.902 9.195 -1.293 N HA C CA CB H RESID 17 (E): -3.292 -0.118 0.533 0.986 -0.267 -0.007 RESID 18 (N): -3.715 -0.234 0.415 1.329 -0.641 -0.214 RESID 19 (L): -1.674 -0.041 0.604 1.260 0.986 -0.582 RESID 20 (Y): -7.062 0.013 1.042 -0.105 1.571 -0.655 RESID 21 (F): -3.363 0.056 -0.373 -0.750 0.508 0.048 RESID 22 (Q): 5.237 -0.160 0.347 1.934 -0.800 0.575 RESID 23 (G): -0.037 ----- -0.563 0.797 ----- -0.806 RESID 26 (L): ----- 0.639 0.651 -0.342 4.875 ----- RESID 27 (R): 1.427 -0.262 -0.838 0.811 1.375 0.540 RESID 28 (V): -1.046 0.307 0.865 -0.643 2.573 0.233 RESID 29 (R): -3.225 -0.209 0.406 0.095 0.233 -0.473 RESID 30 (A): -5.006 0.070 -0.346 0.428 1.568 -0.433 RESID 31 (S): -2.114 -0.094 0.181 -1.362 0.699 0.056 RESID 32 (I): -1.190 0.287 0.801 0.091 -0.404 -0.279 RESID 33 (T): 1.451 -0.488 -0.341 -0.019 0.133 0.470 RESID 34 (I): 0.458 -0.360 1.732 1.687 -0.395 -0.346 RESID 35 (S): 0.140 0.040 0.741 0.742 1.941 0.399 RESID 36 (P): ----- ----- -1.425 0.146 0.207 ----- RESID 37 (D): -2.666 0.137 -2.524 -1.498 0.185 -0.719 RESID 38 (D): -0.949 -0.316 -1.225 0.280 -3.799 0.426 RESID 39 (L): -3.876 -0.390 3.478 -0.644 -0.388 -0.161 RESID 40 (V): -3.987 -0.009 0.256 1.010 -0.659 0.852 RESID 41 (S): 2.194 0.148 -1.265 -0.082 0.667 -0.387 RESID 42 (G): 1.779 ----- 0.072 1.787 ----- -0.359 RESID 43 (E): -0.498 0.300 0.411 -0.053 0.928 -0.253 RESID 44 (I): -0.949 0.397 -0.161 -0.432 2.885 0.179 RESID 45 (I): -1.779 -0.380 0.143 1.238 1.377 -0.067 RESID 46 (A): -2.233 0.044 -1.741 0.862 0.466 -0.544 RESID 47 (A): -1.525 0.495 -1.194 0.944 2.631 0.244 RESID 48 (A): -5.100 0.820 -2.028 0.845 1.513 0.582 RESID 53 (S): ----- ----- -0.436 0.936 0.430 ----- RESID 54 (K): 0.986 -0.017 -0.703 -0.860 -0.478 0.348 RESID 55 (D): 0.354 -0.233 0.011 0.486 -0.742 -0.535 RESID 56 (T): 0.372 -0.075 1.761 0.270 -0.909 0.006 RESID 57 (G): -1.797 ----- -0.224 0.106 ----- 0.231 RESID 58 (P): ----- -0.254 -0.687 0.882 -0.377 ----- RESID 59 (A): 2.180 -0.126 0.669 0.393 0.288 0.297 RESID 60 (L): 0.313 0.523 -1.677 -2.163 0.041 -0.120 RESID 61 (D): -4.677 -0.233 1.606 0.491 -0.896 -0.918 RESID 62 (G): -3.135 ----- -0.378 -0.109 ----- 0.300 RESID 63 (D): 0.835 0.235 1.153 0.126 0.719 0.115 RESID 64 (V): -5.503 -0.106 1.209 -0.788 0.709 -0.180 RESID 65 (P): ----- 0.143 ----- ----- ----- ----- RESID 66 (F): -0.612 0.315 ----- ----- ----- -1.444 RESID 67 (S): -2.036 -0.012 -1.131 0.521 ----- -0.615 RESID 68 (Q): 2.367 0.154 0.507 0.279 -0.489 0.557 RESID 69 (K): 1.859 0.057 0.317 1.469 -0.308 0.402 RESID 70 (V): -2.664 0.155 -0.488 0.965 1.683 -0.192 RESID 71 (A): -4.280 0.186 1.324 0.516 1.087 -0.244 RESID 72 (V): 2.266 0.157 0.825 1.508 -0.201 0.559 RESID 73 (S): -0.523 0.159 1.416 0.398 1.408 0.332 RESID 74 (N): -1.184 0.191 -0.089 1.216 -0.092 0.165 RESID 75 (Y): -3.550 -0.143 0.292 0.162 1.648 -0.755 RESID 76 (D): 2.258 0.003 0.205 0.637 -0.869 -0.198 RESID 77 (S): -0.516 -0.045 1.490 0.578 0.714 -0.426 RESID 78 (D): -0.879 0.005 -0.778 0.446 0.040 0.117 RESID 79 (G): 3.990 ----- 0.117 0.368 ----- 0.511 RESID 80 (Y): -0.968 -0.924 -0.051 0.798 -0.387 0.293 RESID 81 (V): -0.550 -0.126 0.701 -0.161 0.841 -0.059 RESID 82 (G): -2.903 ----- 1.764 1.083 ----- -0.916 RESID 83 (S): 6.391 -0.072 -3.004 1.121 1.339 0.509 RESID 84 (Q): 1.148 -0.112 -0.575 -0.328 -0.688 0.051 RESID 85 (A): 1.005 0.508 0.983 -0.967 1.216 0.360 RESID 86 (V): -5.862 0.161 0.680 -0.746 1.719 -0.331 RESID 87 (F): -3.189 0.343 0.332 -0.440 -0.205 -0.601 RESID 88 (S): -1.028 0.285 -1.260 -0.092 -0.389 -0.251 RESID 89 (D): 2.463 -0.239 0.208 0.403 -0.684 -0.226 RESID 90 (L): 2.867 -0.693 0.616 1.703 -0.986 1.143 RESID 91 (T): -2.491 -0.469 1.409 1.916 -0.383 0.268 RESID 92 (F): -3.443 0.151 3.580 -3.260 -3.340 0.752 RESID 93 (A): -0.107 0.046 1.098 0.331 0.386 -0.256 RESID 94 (E): 0.121 -0.008 -0.914 0.540 1.087 -0.179 RESID 95 (L): -4.589 -0.156 1.928 0.365 ----- -0.318 RESID 96 (P): ----- ----- 0.659 0.820 0.463 ----- RESID 97 (Q): -5.142 0.051 -0.050 -1.072 0.268 -0.203 RESID 98 (L): 4.034 -0.484 0.354 0.457 1.236 -0.085 RESID 99 (A): -2.962 -0.227 -1.955 0.139 0.329 -0.428 RESID 100 (N): -4.796 0.034 -1.391 -2.175 0.475 -0.221 RESID 101 (M): -5.480 -0.378 -2.220 0.619 2.543 -0.061 RESID 102 (N): -2.587 0.398 -3.006 -2.160 4.879 -0.967 RESID 103 (S): ----- ----- -0.469 -0.021 0.261 ----- RESID 104 (D): 0.831 0.291 -0.148 0.514 0.362 0.856 RESID 105 (A): 2.637 0.069 -1.817 -1.341 -0.952 0.266 RESID 106 (A): -0.088 -0.359 0.312 2.107 -1.096 -0.453 RESID 107 (G): -0.935 ----- 1.025 0.511 ----- -0.095 RESID 108 (V): 6.708 0.068 0.887 2.947 -0.670 0.519 RESID 109 (N): 4.847 -0.019 -0.593 0.995 1.788 -0.063 RESID 110 (L): -2.037 0.328 -1.932 0.886 2.040 -0.627 RESID 111 (S): -3.226 -0.016 -0.690 -0.273 2.066 -0.144 RESID 112 (L): 3.693 -0.316 -0.546 -0.657 0.513 0.073 RESID 113 (R): 0.473 -0.074 -0.773 -0.654 -1.551 -0.747 RESID 114 (R): 2.182 0.545 0.731 -0.639 0.639 0.310 RESID 115 (N): 2.691 0.046 0.071 0.007 0.548 0.376 RESID 116 (G): 1.274 ----- ----- ----- ----- 0.683 RESID 117 (N): 2.265 -0.415 -2.820 -0.508 -1.612 0.638 RESID 118 (I): 1.070 0.109 0.781 -0.318 0.649 -0.396 RESID 119 (V): 2.062 0.276 -0.797 0.944 1.144 0.176 RESID 120 (I): 3.332 -0.277 1.175 1.866 1.716 -0.179 RESID 121 (L): 3.069 0.060 1.053 0.159 0.177 0.364 RESID 122 (E): 1.757 -0.239 -0.180 0.679 -0.097 -0.475 RESID 123 (G): -0.106 ----- -0.104 0.713 ----- -0.201 RESID 124 (R): 5.180 -0.148 -0.288 0.665 -1.961 -0.057 RESID 125 (A): 1.755 0.053 -0.697 -0.016 0.784 -0.318 RESID 126 (D): -4.061 -0.243 0.136 -0.562 -0.074 0.168 RESID 127 (L): 4.479 0.062 1.123 0.280 -2.442 -0.223 RESID 128 (T): 0.548 -0.657 0.286 1.141 0.762 0.601 RESID 129 (S): 0.163 -0.226 -0.680 1.431 0.348 0.345 RESID 130 (V): 2.579 -0.222 -0.198 0.824 -0.624 0.010 RESID 133 (P): ----- ----- 0.291 -0.168 -0.148 ----- RESID 134 (D): -0.934 0.210 -0.015 0.415 0.717 -0.080 RESID 135 (A): 1.791 -0.200 -0.835 1.343 0.311 0.077 RESID 136 (D): 1.093 -0.368 -1.431 -0.814 -1.820 -0.589 RESID 137 (V): 0.304 0.319 -0.445 0.075 1.085 -0.053 RESID 138 (E): -1.947 0.077 -1.190 0.473 3.929 -0.789 RESID 139 (L): -1.807 0.212 -0.571 0.260 1.889 -0.265 RESID 140 (T): -0.271 0.353 -0.014 0.555 0.359 -0.399 RESID 141 (V): -1.562 -0.601 -1.372 0.934 0.242 0.335 RESID 142 (A): -0.034 0.328 0.206 0.754 0.108 -0.331 RESID 143 (F): 2.452 -0.832 0.762 2.482 -0.460 0.465 RESID 144 (P): ----- 0.138 -1.485 0.278 1.019 ----- RESID 145 (A): -3.201 -0.300 -1.619 -0.967 2.717 -1.250 RESID 146 (A): -3.635 -1.312 2.190 0.883 -2.720 -0.054 RESID 147 (V): -2.138 -0.178 2.470 0.059 -0.950 -0.918 RESID 148 (T): 0.221 -0.286 0.770 0.914 -1.354 0.186 RESID 149 (S): -2.645 -0.257 0.642 -0.948 -1.163 -0.712 RESID 150 (T): 0.953 0.432 -2.024 0.112 -2.353 0.064 RESID 151 (N): -1.055 0.116 2.629 -0.035 -1.090 -0.892 RESID 152 (G): 1.500 ----- -0.590 -2.908 ----- 0.895 RESID 153 (D): -4.177 -0.219 0.689 1.652 -0.828 0.247 RESID 154 (R): 0.684 0.240 0.544 -0.098 -0.544 -0.121 RESID 155 (I): 1.778 0.032 0.080 0.443 -0.702 -0.454 RESID 156 (E): 2.267 -0.010 -0.059 1.292 0.456 0.457 RESID 157 (P): ----- -0.279 1.296 2.094 -0.365 ----- RESID 158 (E): -3.191 -0.011 0.721 1.407 -0.238 -0.044 RESID 159 (V): -1.303 0.513 0.258 1.199 0.429 0.143 RESID 160 (V): -3.202 0.344 -0.518 -1.534 -0.542 0.197 RESID 161 (Q): 2.646 0.273 0.551 0.210 3.033 0.072 RESID 162 (W): 2.599 -0.109 -0.286 2.881 0.159 0.398 RESID 163 (K): -0.372 -0.283 0.612 -0.172 -1.428 0.012 RESID 164 (L): -0.235 -0.209 0.546 1.685 -1.357 -0.800 RESID 165 (K): 1.181 -0.438 0.161 1.725 -0.551 -0.155 RESID 166 (P): ----- -0.017 -1.195 0.451 0.759 ----- RESID 167 (G): 0.015 ----- -0.669 0.318 ----- -1.092 RESID 168 (V): -5.611 0.133 1.603 -0.574 2.542 -0.534 RESID 169 (V): 3.962 -0.230 1.490 2.120 -2.331 0.614 RESID 170 (S): 1.189 0.011 -0.243 2.028 -0.691 0.159 RESID 171 (T): -0.217 0.071 0.381 -0.037 0.889 -0.059 RESID 172 (M): -1.845 -0.202 -0.249 0.772 -0.574 -0.599 RESID 173 (S): -2.284 -0.215 1.871 -0.565 -0.864 -0.138 RESID 174 (A): 0.730 0.239 -0.728 0.880 1.010 -0.267 RESID 175 (Q): -6.289 0.093 -0.628 0.302 0.310 -0.755 RESID 176 (A): -3.191 -0.081 -0.287 0.794 1.626 -0.295 RESID 177 (R): -0.484 1.246 1.581 -0.597 1.270 -0.067 RESID 178 (Y): -0.270 -0.018 -2.096 3.297 -3.913 -0.038 RESID 179 (T): -0.022 -0.436 -1.052 1.044 2.453 -0.508 RESID 180 (D): 0.133 -0.449 0.166 0.513 0.888 -0.031 RESID 181 (P): ----- -0.087 0.738 0.359 0.165 ----- RESID 182 (N): 2.691 0.116 1.080 1.369 0.849 0.258 RESID 183 (T): 3.008 0.206 0.812 -0.551 2.289 0.388 RESID 184 (R): 0.335 -0.308 ----- ----- ----- -1.293 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 149 Average Difference: 0.432 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 167 Average Difference: 0.017 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 157 Average Difference: -0.037 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 157 Average Difference: -0.381 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 145 Average Difference: -0.277 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 149 Average Difference: 0.083 +/- 0.475 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 121.584 -1.134 RESID 16 (R): HA 4.257 4.257 4.409 -0.152 RESID 16 (R): C 176.490 176.490 175.732 0.758 RESID 16 (R): CA 56.460 56.460 56.194 0.266 RESID 16 (R): CB 30.980 30.980 30.179 0.801 RESID 16 (R): H 8.246 8.246 8.497 -0.251 RESID 17 (E): N 121.190 121.190 125.998 -4.808 RESID 17 (E): HA 4.178 4.178 4.417 -0.239 RESID 17 (E): C 176.230 176.230 175.390 0.840 RESID 17 (E): CA 57.270 57.270 55.532 1.738 RESID 17 (E): CB 30.180 30.180 29.454 0.726 RESID 17 (E): H 8.598 8.598 8.224 0.374 RESID 18 (N): N 119.050 119.050 122.462 -3.412 RESID 18 (N): HA 4.613 4.613 4.746 -0.133 RESID 18 (N): C 174.970 174.970 175.030 -0.060 RESID 18 (N): CA 53.410 53.410 53.563 -0.153 RESID 18 (N): CB 39.000 39.000 38.232 0.768 RESID 18 (N): H 8.347 8.347 8.804 -0.457 RESID 19 (L): N 122.080 122.080 126.409 -4.329 RESID 19 (L): HA 4.180 4.180 4.561 -0.381 RESID 19 (L): C 176.930 176.930 176.672 0.258 RESID 19 (L): CA 55.570 55.570 54.260 1.310 RESID 19 (L): CB 42.620 42.620 42.405 0.215 RESID 19 (L): H 8.022 8.022 8.329 -0.307 RESID 20 (Y): N 119.750 119.750 123.070 -3.320 RESID 20 (Y): HA 4.490 4.490 4.335 0.155 RESID 20 (Y): C 175.560 175.560 175.135 0.425 RESID 20 (Y): CA 57.950 57.950 56.908 1.042 RESID 20 (Y): CB 38.850 38.850 37.337 1.513 RESID 20 (Y): H 8.005 8.005 8.055 -0.050 RESID 21 (F): N 121.300 121.300 125.982 -4.682 RESID 21 (F): HA 4.537 4.537 4.811 -0.274 RESID 21 (F): C 175.350 175.350 174.944 0.406 RESID 21 (F): CA 58.210 58.210 55.300 2.910 RESID 21 (F): CB 39.940 39.940 40.799 -0.859 RESID 21 (F): H 8.118 8.118 7.663 0.455 RESID 22 (Q): N 122.100 122.100 120.604 1.496 RESID 22 (Q): HA 4.257 4.257 4.101 0.156 RESID 22 (Q): C 175.760 175.760 175.565 0.195 RESID 22 (Q): CA 56.020 56.020 55.095 0.925 RESID 22 (Q): CB 29.750 29.750 28.335 1.415 RESID 22 (Q): H 8.202 8.202 8.755 -0.553 RESID 23 (G): N 108.260 108.260 111.458 -3.198 RESID 23 (G): C 173.340 173.340 174.200 -0.860 RESID 23 (G): CA 45.340 45.340 44.673 0.667 RESID 23 (G): H 7.529 7.529 7.874 -0.345 RESID 26 (L): HA 4.882 4.882 5.685 -0.803 RESID 26 (L): C 175.590 175.590 175.169 0.421 RESID 26 (L): CA 55.430 55.430 53.268 2.162 RESID 26 (L): CB 46.040 46.040 45.674 0.366 RESID 27 (R): N 127.470 127.470 121.348 6.122 RESID 27 (R): HA 5.102 5.102 5.644 -0.542 RESID 27 (R): C 173.540 173.540 174.924 -1.384 RESID 27 (R): CA 55.200 55.200 53.781 1.419 RESID 27 (R): CB 34.210 34.210 33.376 0.834 RESID 27 (R): H 9.050 9.050 9.447 -0.397 RESID 28 (V): N 126.200 126.200 119.116 7.084 RESID 28 (V): HA 5.181 5.181 5.146 0.035 RESID 28 (V): C 175.070 175.070 174.122 0.948 RESID 28 (V): CA 60.420 60.420 60.317 0.103 RESID 28 (V): CB 34.950 34.950 33.328 1.622 RESID 28 (V): H 9.256 9.256 9.092 0.164 RESID 29 (R): N 125.660 125.660 128.551 -2.891 RESID 29 (R): HA 5.261 5.261 5.453 -0.192 RESID 29 (R): C 174.450 174.450 174.412 0.038 RESID 29 (R): CA 54.090 54.090 53.775 0.315 RESID 29 (R): CB 34.140 34.140 33.353 0.787 RESID 29 (R): H 8.896 8.896 9.241 -0.345 RESID 30 (A): N 126.340 126.340 131.126 -4.786 RESID 30 (A): HA 5.469 5.469 5.212 0.257 RESID 30 (A): C 175.320 175.320 175.446 -0.126 RESID 30 (A): CA 50.510 50.510 50.338 0.172 RESID 30 (A): CB 22.710 22.710 21.238 1.472 RESID 30 (A): H 8.904 8.904 9.292 -0.388 RESID 31 (S): N 119.770 119.770 121.364 -1.594 RESID 31 (S): HA 5.623 5.623 5.843 -0.220 RESID 31 (S): C 173.740 173.740 173.062 0.678 RESID 31 (S): CA 56.240 56.240 56.255 -0.015 RESID 31 (S): CB 64.840 64.840 64.914 -0.074 RESID 31 (S): H 8.985 8.985 9.021 -0.036 RESID 32 (I): N 121.310 121.310 123.562 -2.252 RESID 32 (I): HA 5.247 5.247 4.846 0.401 RESID 32 (I): C 174.970 174.970 173.847 1.123 RESID 32 (I): CA 59.510 59.510 59.544 -0.034 RESID 32 (I): CB 41.850 41.850 42.288 -0.438 RESID 32 (I): H 8.936 8.936 9.322 -0.386 RESID 33 (T): N 122.930 122.930 120.881 2.049 RESID 33 (T): HA 4.881 4.881 5.384 -0.503 RESID 33 (T): C 172.590 172.590 172.756 -0.166 RESID 33 (T): CA 61.930 61.930 61.686 0.244 RESID 33 (T): CB 71.130 71.130 71.533 -0.403 RESID 33 (T): H 9.679 9.679 9.108 0.571 RESID 34 (I): N 128.720 128.720 128.303 0.417 RESID 34 (I): HA 4.615 4.615 4.998 -0.383 RESID 34 (I): C 175.170 175.170 174.157 1.013 RESID 34 (I): CA 60.680 60.680 58.850 1.830 RESID 34 (I): CB 40.430 40.430 40.249 0.181 RESID 34 (I): H 8.644 8.644 9.032 -0.388 RESID 35 (S): N 125.340 125.340 125.223 0.117 RESID 35 (S): HA 4.897 4.897 4.720 0.177 RESID 35 (S): C 173.700 173.700 173.854 -0.154 RESID 35 (S): CA 56.370 56.370 57.575 -1.205 RESID 35 (S): CB 64.510 64.510 62.699 1.811 RESID 35 (S): H 9.413 9.413 8.984 0.429 RESID 36 (P): C 175.420 175.420 176.481 -1.061 RESID 36 (P): CA 64.680 64.680 64.123 0.557 RESID 36 (P): CB 31.770 31.770 31.826 -0.056 RESID 37 (D): N 114.040 114.040 117.416 -3.376 RESID 37 (D): HA 4.642 4.642 4.507 0.135 RESID 37 (D): C 173.770 173.770 176.124 -2.354 RESID 37 (D): CA 53.490 53.490 53.686 -0.196 RESID 37 (D): CB 40.490 40.490 40.733 -0.243 RESID 37 (D): H 7.679 7.679 7.760 -0.081 RESID 38 (D): N 116.030 116.030 116.074 -0.044 RESID 38 (D): HA 3.969 3.969 4.220 -0.251 RESID 38 (D): C 172.640 172.640 174.206 -1.566 RESID 38 (D): CA 55.550 55.550 55.112 0.438 RESID 38 (D): CB 36.360 36.360 39.550 -3.190 RESID 38 (D): H 8.368 8.368 7.929 0.439 RESID 39 (L): N 113.820 113.820 119.613 -5.793 RESID 39 (L): HA 5.232 5.232 5.551 -0.319 RESID 39 (L): C 177.910 177.910 175.005 2.905 RESID 39 (L): CA 52.750 52.750 53.683 -0.933 RESID 39 (L): CB 45.250 45.250 43.858 1.393 RESID 39 (L): H 7.086 7.086 7.276 -0.190 RESID 40 (V): N 122.460 122.460 127.967 -5.507 RESID 40 (V): HA 5.035 5.035 4.967 0.068 RESID 40 (V): C 175.160 175.160 175.169 -0.009 RESID 40 (V): CA 62.090 62.090 61.038 1.052 RESID 40 (V): CB 34.410 34.410 33.356 1.054 RESID 40 (V): H 10.020 10.020 9.128 0.892 RESID 41 (S): N 121.400 121.400 120.740 0.660 RESID 41 (S): HA 5.077 5.077 5.004 0.073 RESID 41 (S): C 171.710 171.710 172.950 -1.240 RESID 41 (S): CA 56.500 56.500 56.607 -0.107 RESID 41 (S): CB 66.850 66.850 66.137 0.713 RESID 41 (S): H 8.858 8.858 9.146 -0.288 RESID 42 (G): N 108.790 108.790 107.347 1.443 RESID 42 (G): C 170.990 170.990 170.955 0.035 RESID 42 (G): CA 47.100 47.100 45.111 1.990 RESID 42 (G): H 7.738 7.738 7.982 -0.244 RESID 43 (E): N 117.740 117.740 118.037 -0.297 RESID 43 (E): HA 5.418 5.418 5.202 0.216 RESID 43 (E): C 175.080 175.080 174.683 0.397 RESID 43 (E): CA 54.470 54.470 54.629 -0.159 RESID 43 (E): CB 34.550 34.550 33.675 0.875 RESID 43 (E): H 8.506 8.506 8.826 -0.320 RESID 44 (I): N 122.500 122.500 123.660 -1.160 RESID 44 (I): HA 5.020 5.020 4.782 0.238 RESID 44 (I): C 174.100 174.100 174.386 -0.286 RESID 44 (I): CA 59.930 59.930 60.272 -0.342 RESID 44 (I): CB 43.270 43.270 40.321 2.950 RESID 44 (I): H 9.355 9.355 9.200 0.155 RESID 45 (I): N 126.970 126.970 128.838 -1.868 RESID 45 (I): HA 4.211 4.211 4.357 -0.146 RESID 45 (I): C 173.920 173.920 173.761 0.159 RESID 45 (I): CA 60.690 60.690 59.554 1.136 RESID 45 (I): CB 41.580 41.580 39.872 1.708 RESID 45 (I): H 9.053 9.053 9.215 -0.162 RESID 46 (A): N 128.540 128.540 130.875 -2.335 RESID 46 (A): HA 4.950 4.950 4.989 -0.039 RESID 46 (A): C 173.270 173.270 175.108 -1.838 RESID 46 (A): CA 50.840 50.840 50.001 0.839 RESID 46 (A): CB 21.020 21.020 20.671 0.349 RESID 46 (A): H 8.611 8.611 9.124 -0.513 RESID 47 (A): N 124.920 124.920 126.374 -1.454 RESID 47 (A): HA 5.210 5.210 4.798 0.412 RESID 47 (A): C 173.720 173.720 174.993 -1.273 RESID 47 (A): CA 51.160 51.160 50.557 0.603 RESID 47 (A): CB 24.340 24.340 22.094 2.246 RESID 47 (A): H 9.068 9.068 9.113 -0.045 RESID 48 (A): N 120.770 120.770 126.621 -5.851 RESID 48 (A): HA 5.609 5.609 5.315 0.294 RESID 48 (A): C 173.850 173.850 175.772 -1.922 RESID 48 (A): CA 51.160 51.160 50.081 1.079 RESID 48 (A): CB 23.920 23.920 22.567 1.353 RESID 48 (A): H 9.460 9.460 9.125 0.335 RESID 53 (S): C 174.960 174.960 175.312 -0.352 RESID 53 (S): CA 61.450 61.450 60.664 0.786 RESID 53 (S): CB 63.490 63.490 62.860 0.630 RESID 54 (K): N 120.010 120.010 120.003 0.007 RESID 54 (K): HA 4.434 4.434 4.261 0.173 RESID 54 (K): C 176.020 176.020 176.868 -0.848 RESID 54 (K): CA 55.670 55.670 57.373 -1.703 RESID 54 (K): CB 32.790 32.790 32.862 -0.072 RESID 54 (K): H 8.065 8.065 7.798 0.267 RESID 55 (D): N 121.500 121.500 121.199 0.301 RESID 55 (D): HA 4.570 4.570 4.876 -0.306 RESID 55 (D): C 176.210 176.210 175.321 0.889 RESID 55 (D): CA 54.590 54.590 54.719 -0.129 RESID 55 (D): CB 42.120 42.120 41.320 0.800 RESID 55 (D): H 7.342 7.342 7.760 -0.418 RESID 56 (T): N 115.620 115.620 118.653 -3.033 RESID 56 (T): HA 4.351 4.351 4.519 -0.168 RESID 56 (T): C 175.850 175.850 173.545 2.305 RESID 56 (T): CA 61.770 61.770 61.075 0.695 RESID 56 (T): CB 69.370 69.370 70.483 -1.113 RESID 56 (T): H 8.279 8.279 8.142 0.137 RESID 57 (G): N 109.740 109.740 110.935 -1.195 RESID 57 (G): C 171.580 171.580 172.068 -0.488 RESID 57 (G): CA 45.570 45.570 45.100 0.470 RESID 57 (G): H 8.392 8.392 7.753 0.639 RESID 58 (P): HA 4.242 4.242 4.694 -0.452 RESID 58 (P): C 175.250 175.250 175.620 -0.370 RESID 58 (P): CA 63.580 63.580 62.122 1.458 RESID 58 (P): CB 32.650 32.650 33.392 -0.742 RESID 59 (A): N 125.720 125.720 121.833 3.887 RESID 59 (A): HA 4.551 4.551 4.666 -0.115 RESID 59 (A): C 177.290 177.290 176.679 0.611 RESID 59 (A): CA 50.910 50.910 50.834 0.076 RESID 59 (A): CB 21.770 21.770 21.465 0.305 RESID 59 (A): H 8.519 8.519 8.111 0.408 RESID 60 (L): N 121.740 121.740 123.113 -1.373 RESID 60 (L): HA 4.784 4.784 4.352 0.432 RESID 60 (L): C 175.420 175.420 176.547 -1.127 RESID 60 (L): CA 53.280 53.280 54.453 -1.173 RESID 60 (L): CB 42.590 42.590 42.708 -0.117 RESID 60 (L): H 8.363 8.363 8.239 0.124 RESID 61 (D): N 117.480 117.480 123.431 -5.951 RESID 61 (D): HA 4.559 4.559 4.742 -0.183 RESID 61 (D): C 177.190 177.190 175.763 1.427 RESID 61 (D): CA 53.890 53.890 54.089 -0.199 RESID 61 (D): CB 41.170 41.170 41.134 0.036 RESID 61 (D): H 7.758 7.758 8.666 -0.908 RESID 62 (G): N 109.820 109.820 112.547 -2.727 RESID 62 (G): C 173.360 173.360 173.359 0.001 RESID 62 (G): CA 45.130 45.130 44.543 0.587 RESID 62 (G): H 8.656 8.656 8.295 0.361 RESID 63 (D): N 121.160 121.160 125.441 -4.281 RESID 63 (D): HA 4.502 4.502 4.597 -0.095 RESID 63 (D): C 176.020 176.020 176.002 0.018 RESID 63 (D): CA 55.100 55.100 53.834 1.266 RESID 63 (D): CB 41.720 41.720 40.770 0.950 RESID 63 (D): H 8.099 8.099 8.327 -0.228 RESID 64 (V): N 114.530 114.530 120.874 -6.344 RESID 64 (V): HA 4.441 4.441 4.603 -0.162 RESID 64 (V): C 175.410 175.410 174.318 1.092 RESID 64 (V): CA 57.510 57.510 57.825 -0.315 RESID 64 (V): CB 33.800 33.800 33.515 0.285 RESID 64 (V): H 7.721 7.721 7.706 0.015 RESID 65 (P): HA 4.475 4.475 4.210 0.265 RESID 66 (F): N 113.770 113.770 112.440 1.330 RESID 66 (F): HA 5.285 5.285 4.989 0.296 RESID 66 (F): H 5.717 5.717 7.127 -1.410 RESID 67 (S): N 116.550 116.550 118.058 -1.508 RESID 67 (S): HA 4.037 4.037 4.103 -0.066 RESID 67 (S): C 175.300 175.300 176.393 -1.093 RESID 67 (S): CA 63.030 63.030 62.576 0.454 RESID 67 (S): H 7.521 7.521 7.816 -0.295 RESID 68 (Q): N 120.360 120.360 118.470 1.890 RESID 68 (Q): HA 4.421 4.421 4.195 0.226 RESID 68 (Q): C 177.110 177.110 176.751 0.359 RESID 68 (Q): CA 58.130 58.130 58.092 0.038 RESID 68 (Q): CB 27.340 27.340 27.981 -0.641 RESID 68 (Q): H 9.197 9.197 8.571 0.626 RESID 69 (K): N 118.620 118.620 117.132 1.488 RESID 69 (K): HA 4.598 4.598 4.470 0.128 RESID 69 (K): C 175.180 175.180 175.314 -0.134 RESID 69 (K): CA 57.480 57.480 56.172 1.308 RESID 69 (K): CB 34.170 34.170 33.999 0.171 RESID 69 (K): H 8.465 8.465 8.117 0.348 RESID 70 (V): N 117.230 117.230 119.492 -2.262 RESID 70 (V): HA 4.979 4.979 4.682 0.297 RESID 70 (V): C 173.500 173.500 174.161 -0.661 RESID 70 (V): CA 60.820 60.820 59.900 0.920 RESID 70 (V): CB 35.320 35.320 33.464 1.856 RESID 70 (V): H 7.585 7.585 7.678 -0.093 RESID 71 (A): N 129.280 129.280 132.881 -3.601 RESID 71 (A): HA 4.936 4.936 4.863 0.073 RESID 71 (A): C 177.020 177.020 176.104 0.916 RESID 71 (A): CA 51.320 51.320 50.600 0.720 RESID 71 (A): CB 21.190 21.190 20.294 0.896 RESID 71 (A): H 9.009 9.009 9.229 -0.220 RESID 72 (V): N 127.330 127.330 125.777 1.553 RESID 72 (V): HA 5.163 5.163 5.011 0.152 RESID 72 (V): C 175.860 175.860 175.887 -0.027 RESID 72 (V): CA 61.880 61.880 61.753 0.127 RESID 72 (V): CB 33.630 33.630 33.403 0.227 RESID 72 (V): H 9.082 9.082 8.683 0.399 RESID 73 (S): N 122.040 122.040 120.694 1.346 RESID 73 (S): HA 4.951 4.951 4.844 0.107 RESID 73 (S): C 173.460 173.460 172.620 0.840 RESID 73 (S): CA 57.220 57.220 56.802 0.418 RESID 73 (S): CB 66.700 66.700 66.365 0.335 RESID 73 (S): H 9.520 9.520 9.207 0.313 RESID 74 (N): N 119.030 119.030 119.226 -0.196 RESID 74 (N): HA 5.005 5.005 5.290 -0.285 RESID 74 (N): C 174.040 174.040 174.611 -0.571 RESID 74 (N): CA 54.590 54.590 52.694 1.896 RESID 74 (N): CB 39.580 39.580 39.452 0.128 RESID 74 (N): H 8.713 8.713 8.510 0.203 RESID 75 (Y): N 124.580 124.580 120.772 3.808 RESID 75 (Y): HA 4.582 4.582 4.696 -0.114 RESID 75 (Y): C 173.570 173.570 173.598 -0.028 RESID 75 (Y): CA 57.480 57.480 58.156 -0.676 RESID 75 (Y): CB 42.490 42.490 41.692 0.798 RESID 75 (Y): H 8.409 8.409 9.173 -0.764 RESID 76 (D): N 128.860 128.860 129.531 -0.671 RESID 76 (D): HA 5.093 5.093 5.281 -0.188 RESID 76 (D): C 174.750 174.750 174.402 0.348 RESID 76 (D): CA 53.420 53.420 53.161 0.259 RESID 76 (D): CB 41.880 41.880 42.487 -0.607 RESID 76 (D): H 8.057 8.057 8.319 -0.262 RESID 77 (S): N 117.800 117.800 121.701 -3.901 RESID 77 (S): HA 4.373 4.373 4.635 -0.262 RESID 77 (S): C 174.680 174.680 173.805 0.875 RESID 77 (S): CA 58.980 58.980 57.621 1.359 RESID 77 (S): CB 65.220 65.220 65.577 -0.357 RESID 77 (S): H 7.594 7.594 8.215 -0.621 RESID 78 (D): N 123.410 123.410 125.123 -1.713 RESID 78 (D): HA 4.347 4.347 4.372 -0.025 RESID 78 (D): C 174.720 174.720 176.826 -2.106 RESID 78 (D): CA 55.970 55.970 55.223 0.747 RESID 78 (D): CB 40.190 40.190 41.046 -0.856 RESID 78 (D): H 9.089 9.089 9.003 0.086 RESID 79 (G): N 105.240 105.240 102.164 3.076 RESID 79 (G): C 173.930 173.930 173.754 0.176 RESID 79 (G): CA 45.420 45.420 45.069 0.351 RESID 79 (G): H 8.631 8.631 8.054 0.577 RESID 80 (Y): N 118.850 118.850 120.585 -1.735 RESID 80 (Y): HA 4.408 4.408 4.906 -0.498 RESID 80 (Y): C 175.200 175.200 174.550 0.650 RESID 80 (Y): CA 58.260 58.260 58.302 -0.042 RESID 80 (Y): CB 40.730 40.730 41.031 -0.301 RESID 80 (Y): H 8.228 8.228 8.231 -0.003 RESID 81 (V): N 114.830 114.830 117.050 -2.220 RESID 81 (V): HA 5.346 5.346 5.602 -0.256 RESID 81 (V): C 175.580 175.580 175.332 0.248 RESID 81 (V): CA 59.310 59.310 59.275 0.035 RESID 81 (V): CB 35.590 35.590 34.571 1.020 RESID 81 (V): H 9.058 9.058 9.129 -0.071 RESID 82 (G): N 110.680 110.680 113.495 -2.815 RESID 82 (G): C 174.230 174.230 172.365 1.865 RESID 82 (G): CA 46.930 46.930 45.663 1.267 RESID 82 (G): H 8.439 8.439 9.102 -0.663 RESID 83 (S): N 122.560 122.560 114.828 7.732 RESID 83 (S): HA 5.473 5.473 5.392 0.081 RESID 83 (S): C 169.920 169.920 172.919 -2.999 RESID 83 (S): CA 58.130 58.130 56.830 1.300 RESID 83 (S): CB 67.720 67.720 66.355 1.365 RESID 83 (S): H 9.289 9.289 8.912 0.377 RESID 84 (Q): N 121.660 121.660 120.682 0.978 RESID 84 (Q): HA 5.439 5.439 5.547 -0.108 RESID 84 (Q): C 173.290 173.290 174.156 -0.866 RESID 84 (Q): CA 53.350 53.350 53.332 0.018 RESID 84 (Q): CB 32.750 32.750 33.298 -0.548 RESID 84 (Q): H 9.227 9.227 9.336 -0.109 RESID 85 (A): N 125.650 125.650 125.457 0.193 RESID 85 (A): HA 5.647 5.647 5.144 0.503 RESID 85 (A): C 175.950 175.950 175.220 0.730 RESID 85 (A): CA 50.070 50.070 50.740 -0.670 RESID 85 (A): CB 23.150 23.150 21.673 1.477 RESID 85 (A): H 9.565 9.565 9.259 0.306 RESID 86 (V): N 120.460 120.460 126.095 -5.635 RESID 86 (V): HA 4.892 4.892 4.804 0.088 RESID 86 (V): C 175.330 175.330 174.782 0.548 RESID 86 (V): CA 61.020 61.020 61.093 -0.073 RESID 86 (V): CB 34.580 34.580 32.949 1.631 RESID 86 (V): H 8.831 8.831 9.148 -0.317 RESID 87 (F): N 122.820 122.820 125.411 -2.591 RESID 87 (F): HA 6.118 6.118 5.854 0.264 RESID 87 (F): C 174.680 174.680 174.132 0.548 RESID 87 (F): CA 54.270 54.270 54.710 -0.440 RESID 87 (F): CB 42.700 42.700 42.691 0.009 RESID 87 (F): H 8.367 8.367 9.015 -0.648 RESID 88 (S): N 114.380 114.380 114.743 -0.363 RESID 88 (S): HA 4.943 4.943 4.570 0.373 RESID 88 (S): C 172.100 172.100 173.678 -1.578 RESID 88 (S): CA 57.410 57.410 57.242 0.168 RESID 88 (S): CB 66.090 66.090 66.035 0.055 RESID 88 (S): H 8.317 8.317 8.741 -0.424 RESID 89 (D): N 120.080 120.080 118.484 1.596 RESID 89 (D): HA 4.026 4.026 4.344 -0.318 RESID 89 (D): C 175.650 175.650 175.114 0.536 RESID 89 (D): CA 56.040 56.040 55.231 0.809 RESID 89 (D): CB 38.980 38.980 40.325 -1.345 RESID 89 (D): H 8.373 8.373 8.637 -0.264 RESID 90 (L): N 120.920 120.920 116.287 4.633 RESID 90 (L): HA 4.327 4.327 5.001 -0.674 RESID 90 (L): C 177.990 177.990 177.080 0.910 RESID 90 (L): CA 55.910 55.910 53.951 1.959 RESID 90 (L): CB 42.610 42.610 44.145 -1.535 RESID 90 (L): H 9.440 9.440 8.125 1.315 RESID 91 (T): N 110.970 110.970 113.561 -2.591 RESID 91 (T): HA 4.652 4.652 5.449 -0.797 RESID 91 (T): C 176.640 176.640 175.971 0.669 RESID 91 (T): CA 60.620 60.620 59.017 1.603 RESID 91 (T): CB 70.760 70.760 71.315 -0.555 RESID 91 (T): H 8.745 8.745 8.416 0.329 RESID 92 (F): N 119.220 119.220 125.544 -6.324 RESID 92 (F): HA 4.320 4.320 4.216 0.104 RESID 92 (F): C 178.830 178.830 176.744 2.086 RESID 92 (F): CA 58.200 58.200 61.742 -3.542 RESID 92 (F): CB 36.020 36.020 39.352 -3.333 RESID 92 (F): H 9.378 9.378 9.654 -0.276 RESID 93 (A): N 118.700 118.700 120.581 -1.881 RESID 93 (A): HA 4.234 4.234 3.992 0.242 RESID 93 (A): C 179.900 179.900 178.932 0.968 RESID 93 (A): CA 54.270 54.270 54.577 -0.306 RESID 93 (A): CB 19.170 19.170 18.279 0.891 RESID 93 (A): H 8.036 8.036 8.360 -0.324 RESID 94 (E): N 118.280 118.280 116.974 1.306 RESID 94 (E): HA 3.966 3.966 4.041 -0.075 RESID 94 (E): C 177.370 177.370 177.896 -0.526 RESID 94 (E): CA 58.000 58.000 57.196 0.804 RESID 94 (E): CB 30.250 30.250 29.167 1.083 RESID 94 (E): H 7.455 7.455 7.694 -0.239 RESID 95 (L): N 117.740 117.740 122.282 -4.542 RESID 95 (L): HA 3.840 3.840 4.006 -0.166 RESID 95 (L): C 177.290 177.290 175.325 1.965 RESID 95 (L): CA 59.900 59.900 59.491 0.409 RESID 95 (L): H 7.121 7.121 7.273 -0.152 RESID 96 (P): C 179.870 179.870 178.682 1.188 RESID 96 (P): CA 65.800 65.800 65.426 0.374 RESID 96 (P): CB 31.600 31.600 31.028 0.572 RESID 97 (Q): N 114.090 114.090 117.805 -3.715 RESID 97 (Q): HA 4.187 4.187 4.120 0.067 RESID 97 (Q): C 177.900 177.900 178.525 -0.625 RESID 97 (Q): CA 57.670 57.670 58.800 -1.130 RESID 97 (Q): CB 29.000 29.000 28.807 0.193 RESID 97 (Q): H 7.787 7.787 8.012 -0.225 RESID 98 (L): N 119.820 119.820 115.731 4.089 RESID 98 (L): HA 3.915 3.915 4.458 -0.543 RESID 98 (L): C 178.030 178.030 177.650 0.380 RESID 98 (L): CA 57.670 57.670 57.362 0.308 RESID 98 (L): CB 42.440 42.440 41.181 1.259 RESID 98 (L): H 8.086 8.086 8.149 -0.063 RESID 99 (A): N 118.210 118.210 122.496 -4.286 RESID 99 (A): HA 3.807 3.807 4.001 -0.194 RESID 99 (A): C 177.090 177.090 179.479 -2.389 RESID 99 (A): CA 54.730 54.730 54.793 -0.063 RESID 99 (A): CB 18.400 18.400 17.921 0.479 RESID 99 (A): H 7.349 7.349 7.482 -0.133 RESID 100 (N): N 112.410 112.410 117.854 -5.444 RESID 100 (N): HA 4.374 4.374 4.342 0.032 RESID 100 (N): C 176.240 176.240 177.998 -1.758 RESID 100 (N): CA 54.270 54.270 56.594 -2.324 RESID 100 (N): CB 38.620 38.620 37.978 0.642 RESID 100 (N): H 7.443 7.443 7.842 -0.399 RESID 101 (M): N 115.650 115.650 120.632 -4.982 RESID 101 (M): HA 3.738 3.738 4.083 -0.345 RESID 101 (M): C 176.070 176.070 178.205 -2.135 RESID 101 (M): CA 59.510 59.510 59.024 0.486 RESID 101 (M): CB 35.170 35.170 32.488 2.682 RESID 101 (M): H 7.733 7.733 7.742 -0.009 RESID 102 (N): N 114.600 114.600 117.670 -3.070 RESID 102 (N): HA 4.832 4.832 4.466 0.366 RESID 102 (N): C 174.870 174.870 177.732 -2.862 RESID 102 (N): CA 53.610 53.610 56.108 -2.498 RESID 102 (N): CB 42.930 42.930 38.125 4.805 RESID 102 (N): H 7.189 7.189 8.276 -1.087 RESID 103 (S): C 175.690 175.690 175.910 -0.220 RESID 103 (S): CA 61.540 61.540 61.932 -0.392 RESID 103 (S): CB 63.350 63.350 63.064 0.286 RESID 104 (D): N 121.490 121.490 121.809 -0.319 RESID 104 (D): HA 4.750 4.750 4.516 0.234 RESID 104 (D): C 176.290 176.290 176.743 -0.453 RESID 104 (D): CA 56.560 56.560 55.955 0.605 RESID 104 (D): CB 41.330 41.330 40.907 0.423 RESID 104 (D): H 8.761 8.761 7.877 0.884 RESID 105 (A): N 121.330 121.330 119.052 2.278 RESID 105 (A): HA 4.352 4.352 4.514 -0.162 RESID 105 (A): C 175.950 175.950 177.442 -1.492 RESID 105 (A): CA 51.970 51.970 52.434 -0.464 RESID 105 (A): CB 18.890 18.890 19.872 -0.983 RESID 105 (A): H 7.847 7.847 7.597 0.250 RESID 106 (A): N 120.580 120.580 120.322 0.258 RESID 106 (A): HA 4.117 4.117 4.573 -0.456 RESID 106 (A): C 178.440 178.440 178.040 0.400 RESID 106 (A): CA 54.460 54.460 52.209 2.251 RESID 106 (A): CB 19.200 19.200 20.931 -1.731 RESID 106 (A): H 7.183 7.183 7.407 -0.224 RESID 107 (G): N 106.130 106.130 107.340 -1.210 RESID 107 (G): C 174.310 174.310 173.317 0.993 RESID 107 (G): CA 45.750 45.750 45.363 0.387 RESID 107 (G): H 8.554 8.554 8.550 0.004 RESID 108 (V): N 121.330 121.330 114.894 6.436 RESID 108 (V): HA 4.525 4.525 4.776 -0.251 RESID 108 (V): C 174.360 174.360 174.010 0.350 RESID 108 (V): CA 61.740 61.740 58.727 3.013 RESID 108 (V): CB 32.950 32.950 33.944 -0.994 RESID 108 (V): H 7.806 7.806 7.178 0.628 RESID 109 (N): N 124.120 124.120 120.795 3.325 RESID 109 (N): HA 4.991 4.991 4.915 0.076 RESID 109 (N): C 172.880 172.880 173.872 -0.992 RESID 109 (N): CA 52.830 52.830 51.825 1.005 RESID 109 (N): CB 42.690 42.690 39.875 2.815 RESID 109 (N): H 8.617 8.617 8.618 -0.001 RESID 110 (L): N 124.250 124.250 127.128 -2.878 RESID 110 (L): HA 4.768 4.768 4.947 -0.179 RESID 110 (L): C 173.470 173.470 176.244 -2.774 RESID 110 (L): CA 54.990 54.990 54.140 0.850 RESID 110 (L): CB 45.600 45.600 44.672 0.927 RESID 110 (L): H 7.885 7.885 8.624 -0.739 RESID 111 (S): N 116.380 116.380 119.097 -2.717 RESID 111 (S): HA 4.711 4.711 4.874 -0.163 RESID 111 (S): C 172.350 172.350 172.369 -0.019 RESID 111 (S): CA 56.890 56.890 57.952 -1.062 RESID 111 (S): CB 66.410 66.410 65.002 1.408 RESID 111 (S): H 8.681 8.681 9.074 -0.393 RESID 112 (L): N 125.080 125.080 120.160 4.920 RESID 112 (L): HA 5.078 5.078 5.506 -0.428 RESID 112 (L): C 174.950 174.950 175.423 -0.473 RESID 112 (L): CA 53.480 53.480 53.625 -0.145 RESID 112 (L): CB 46.060 46.060 46.655 -0.595 RESID 112 (L): H 8.482 8.482 8.262 0.220 RESID 113 (R): N 119.310 119.310 119.438 -0.128 RESID 113 (R): HA 4.835 4.835 4.822 0.013 RESID 113 (R): C 173.170 173.170 174.103 -0.933 RESID 113 (R): CA 54.530 54.530 54.727 -0.197 RESID 113 (R): CB 34.090 34.090 35.393 -1.303 RESID 113 (R): H 8.471 8.471 9.101 -0.630 RESID 114 (R): N 122.950 122.950 122.141 0.809 RESID 114 (R): HA 5.274 5.274 4.367 0.907 RESID 114 (R): C 175.810 175.810 175.514 0.296 RESID 114 (R): CA 54.660 54.660 55.527 -0.867 RESID 114 (R): CB 32.870 32.870 30.194 2.676 RESID 114 (R): H 8.976 8.976 8.919 0.057 RESID 115 (N): N 126.960 126.960 126.668 0.292 RESID 115 (N): HA 4.912 4.912 4.731 0.181 RESID 115 (N): C 175.230 175.230 175.353 -0.123 RESID 115 (N): CA 51.910 51.910 52.005 -0.095 RESID 115 (N): CB 39.970 39.970 38.891 1.079 RESID 115 (N): H 9.446 9.446 8.686 0.760 RESID 116 (G): N 116.850 116.850 116.322 0.528 RESID 116 (G): H 9.171 9.171 8.181 0.990 RESID 117 (N): N 125.360 125.360 122.211 3.149 RESID 117 (N): HA 4.425 4.425 4.904 -0.479 RESID 117 (N): C 172.050 172.050 174.210 -2.160 RESID 117 (N): CA 53.090 53.090 52.251 0.839 RESID 117 (N): CB 38.690 38.690 40.009 -1.319 RESID 117 (N): H 8.802 8.802 8.386 0.416 RESID 118 (I): N 118.420 118.420 114.715 3.705 RESID 118 (I): HA 4.613 4.613 4.532 0.081 RESID 118 (I): C 174.560 174.560 173.394 1.166 RESID 118 (I): CA 60.160 60.160 59.527 0.633 RESID 118 (I): CB 40.180 40.180 40.866 -0.686 RESID 118 (I): H 7.661 7.661 7.820 -0.159 RESID 119 (V): N 127.270 127.270 122.141 5.129 RESID 119 (V): HA 4.778 4.778 4.403 0.375 RESID 119 (V): C 174.400 174.400 175.155 -0.755 RESID 119 (V): CA 62.130 62.130 60.278 1.852 RESID 119 (V): CB 34.290 34.290 33.230 1.060 RESID 119 (V): H 8.921 8.921 8.718 0.203 RESID 120 (I): N 125.190 125.190 123.340 1.850 RESID 120 (I): HA 4.642 4.642 4.622 0.020 RESID 120 (I): C 174.760 174.760 173.516 1.244 RESID 120 (I): CA 61.080 61.080 59.726 1.354 RESID 120 (I): CB 42.340 42.340 39.631 2.709 RESID 120 (I): H 8.966 8.966 8.991 -0.025 RESID 121 (L): N 130.790 130.790 128.550 2.240 RESID 121 (L): HA 5.255 5.255 5.013 0.242 RESID 121 (L): C 175.620 175.620 174.489 1.131 RESID 121 (L): CA 53.870 53.870 53.521 0.349 RESID 121 (L): CB 45.380 45.380 45.382 -0.002 RESID 121 (L): H 9.469 9.469 9.101 0.368 RESID 122 (E): N 127.240 127.240 123.958 3.282 RESID 122 (E): HA 5.065 5.065 5.391 -0.326 RESID 122 (E): C 175.150 175.150 174.849 0.301 RESID 122 (E): CA 55.380 55.380 53.845 1.535 RESID 122 (E): CB 33.820 33.820 34.029 -0.208 RESID 122 (E): H 8.737 8.737 9.320 -0.583 RESID 123 (G): N 110.660 110.660 108.044 2.616 RESID 123 (G): C 172.210 172.210 171.940 0.270 RESID 123 (G): CA 45.360 45.360 45.112 0.248 RESID 123 (G): H 8.926 8.926 9.100 -0.174 RESID 124 (R): N 122.760 122.760 123.495 -0.735 RESID 124 (R): HA 4.971 4.971 4.661 0.310 RESID 124 (R): C 173.450 173.450 174.177 -0.727 RESID 124 (R): CA 55.640 55.640 54.391 1.249 RESID 124 (R): CB 34.020 34.020 33.717 0.304 RESID 124 (R): H 8.960 8.960 9.061 -0.101 RESID 125 (A): N 125.310 125.310 127.027 -1.717 RESID 125 (A): HA 4.802 4.802 4.531 0.271 RESID 125 (A): C 174.180 174.180 175.653 -1.473 RESID 125 (A): CA 51.060 51.060 50.392 0.668 RESID 125 (A): CB 22.120 22.120 20.907 1.213 RESID 125 (A): H 8.798 8.798 8.204 0.594 RESID 126 (D): N 122.090 122.090 125.531 -3.441 RESID 126 (D): HA 4.685 4.685 4.737 -0.052 RESID 126 (D): C 175.550 175.550 175.398 0.152 RESID 126 (D): CA 53.550 53.550 53.395 0.155 RESID 126 (D): CB 40.850 40.850 40.263 0.587 RESID 126 (D): H 8.538 8.538 8.321 0.217 RESID 127 (L): N 126.040 126.040 125.765 0.275 RESID 127 (L): HA 4.715 4.715 4.639 0.076 RESID 127 (L): C 179.010 179.010 178.024 0.986 RESID 127 (L): CA 54.920 54.920 54.629 0.291 RESID 127 (L): CB 40.180 40.180 41.324 -1.144 RESID 127 (L): H 7.633 7.633 8.165 -0.532 RESID 128 (T): N 117.300 117.300 111.755 5.545 RESID 128 (T): HA 3.431 3.431 4.081 -0.650 RESID 128 (T): C 176.060 176.060 176.419 -0.359 RESID 128 (T): CA 66.910 66.910 65.093 1.817 RESID 128 (T): CB 69.320 69.320 68.635 0.685 RESID 128 (T): H 8.946 8.946 7.627 1.319 RESID 129 (S): N 114.130 114.130 116.587 -2.457 RESID 129 (S): HA 4.438 4.438 4.388 0.050 RESID 129 (S): C 173.830 173.830 174.254 -0.424 RESID 129 (S): CA 58.980 58.980 60.752 -1.772 RESID 129 (S): CB 63.840 63.840 63.337 0.503 RESID 129 (S): H 8.562 8.562 7.893 0.669 RESID 130 (V): N 122.310 122.310 121.859 0.451 RESID 130 (V): HA 4.022 4.022 4.180 -0.158 RESID 130 (V): C 175.000 175.000 174.698 0.302 RESID 130 (V): CA 62.590 62.590 61.575 1.014 RESID 130 (V): CB 31.930 31.930 32.548 -0.618 RESID 130 (V): H 7.425 7.425 7.156 0.269 RESID 133 (P): C 177.250 177.250 176.615 0.635 RESID 133 (P): CA 64.420 64.420 63.661 0.759 RESID 133 (P): CB 32.260 32.260 32.167 0.093 RESID 134 (D): N 117.360 117.360 118.189 -0.829 RESID 134 (D): HA 4.846 4.846 4.715 0.132 RESID 134 (D): C 175.760 175.760 175.973 -0.213 RESID 134 (D): CA 53.940 53.940 54.823 -0.883 RESID 134 (D): CB 41.870 41.870 41.663 0.207 RESID 134 (D): H 8.348 8.348 8.300 0.048 RESID 135 (A): N 123.540 123.540 123.074 0.466 RESID 135 (A): HA 4.283 4.283 4.622 -0.339 RESID 135 (A): C 176.200 176.200 175.937 0.263 RESID 135 (A): CA 54.270 54.270 51.926 2.344 RESID 135 (A): CB 19.890 19.890 19.727 0.163 RESID 135 (A): H 7.338 7.338 7.591 -0.253 RESID 136 (D): N 124.730 124.730 123.208 1.522 RESID 136 (D): HA 4.669 4.669 5.007 -0.338 RESID 136 (D): C 173.480 173.480 174.965 -1.485 RESID 136 (D): CA 53.220 53.220 53.544 -0.324 RESID 136 (D): CB 42.540 42.540 44.508 -1.968 RESID 136 (D): H 8.066 8.066 8.820 -0.754 RESID 137 (V): N 125.150 125.150 125.319 -0.169 RESID 137 (V): HA 5.207 5.207 4.604 0.603 RESID 137 (V): C 174.550 174.550 173.599 0.951 RESID 137 (V): CA 61.020 61.020 61.206 -0.186 RESID 137 (V): CB 33.350 33.350 33.969 -0.619 RESID 137 (V): H 8.764 8.764 8.767 -0.003 RESID 138 (E): N 126.880 126.880 128.788 -1.908 RESID 138 (E): HA 5.424 5.424 5.274 0.150 RESID 138 (E): C 173.470 173.470 173.873 -0.403 RESID 138 (E): CA 55.250 55.250 54.526 0.724 RESID 138 (E): CB 36.250 36.250 33.965 2.285 RESID 138 (E): H 8.521 8.521 9.398 -0.877 RESID 139 (L): N 126.920 126.920 129.190 -2.270 RESID 139 (L): HA 5.597 5.597 5.458 0.139 RESID 139 (L): C 174.620 174.620 174.931 -0.311 RESID 139 (L): CA 53.480 53.480 53.327 0.153 RESID 139 (L): CB 46.330 46.330 45.101 1.229 RESID 139 (L): H 8.917 8.917 9.102 -0.185 RESID 140 (T): N 124.170 124.170 124.309 -0.139 RESID 140 (T): HA 5.452 5.452 5.045 0.407 RESID 140 (T): C 173.350 173.350 173.005 0.345 RESID 140 (T): CA 62.520 62.520 61.929 0.591 RESID 140 (T): CB 71.080 71.080 71.062 0.018 RESID 140 (T): H 9.026 9.026 9.426 -0.400 RESID 141 (V): N 126.100 126.100 126.410 -0.310 RESID 141 (V): HA 4.803 4.803 5.359 -0.556 RESID 141 (V): C 172.450 172.450 173.597 -1.147 RESID 141 (V): CA 61.150 61.150 60.414 0.736 RESID 141 (V): CB 35.100 35.100 35.489 -0.390 RESID 141 (V): H 9.670 9.670 9.205 0.465 RESID 142 (A): N 129.650 129.650 129.699 -0.049 RESID 142 (A): HA 5.301 5.301 4.899 0.402 RESID 142 (A): C 175.870 175.870 175.248 0.622 RESID 142 (A): CA 50.470 50.470 49.874 0.596 RESID 142 (A): CB 21.710 21.710 21.836 -0.126 RESID 142 (A): H 8.770 8.770 9.165 -0.395 RESID 143 (F): N 120.760 120.760 118.789 1.971 RESID 143 (F): HA 4.665 4.665 5.431 -0.766 RESID 143 (F): C 174.760 174.760 174.055 0.705 RESID 143 (F): CA 56.490 56.490 53.811 2.679 RESID 143 (F): CB 41.260 41.260 41.440 -0.180 RESID 143 (F): H 9.313 9.313 8.833 0.480 RESID 144 (P): HA 4.607 4.607 4.680 -0.073 RESID 144 (P): C 174.230 174.230 175.907 -1.677 RESID 144 (P): CA 63.440 63.440 63.375 0.065 RESID 144 (P): CB 30.500 30.500 29.835 0.665 RESID 145 (A): N 119.630 119.630 122.930 -3.300 RESID 145 (A): HA 4.407 4.407 4.617 -0.210 RESID 145 (A): C 174.040 174.040 175.957 -1.917 RESID 145 (A): CA 50.400 50.400 51.734 -1.334 RESID 145 (A): CB 23.810 23.810 20.778 3.032 RESID 145 (A): H 7.234 7.234 8.402 -1.168 RESID 146 (A): N 117.290 117.290 120.352 -3.062 RESID 146 (A): HA 3.677 3.677 4.840 -1.163 RESID 146 (A): C 177.360 177.360 175.052 2.308 RESID 146 (A): CA 53.220 53.220 52.337 0.882 RESID 146 (A): CB 18.670 18.670 20.993 -2.323 RESID 146 (A): H 8.190 8.190 8.152 0.038 RESID 147 (V): N 120.660 120.660 123.194 -2.534 RESID 147 (V): HA 3.971 3.971 4.208 -0.237 RESID 147 (V): C 177.840 177.840 175.119 2.721 RESID 147 (V): CA 62.520 62.520 62.327 0.193 RESID 147 (V): CB 32.600 32.600 33.633 -1.033 RESID 147 (V): H 8.153 8.153 8.996 -0.843 RESID 148 (T): N 121.820 121.820 122.635 -0.815 RESID 148 (T): HA 4.250 4.250 4.596 -0.346 RESID 148 (T): C 175.570 175.570 174.764 0.806 RESID 148 (T): CA 63.110 63.110 62.372 0.738 RESID 148 (T): CB 68.780 68.780 69.948 -1.168 RESID 148 (T): H 9.060 9.060 8.975 0.085 RESID 149 (S): N 114.900 114.900 115.712 -0.812 RESID 149 (S): HA 4.604 4.604 4.812 -0.208 RESID 149 (S): C 172.740 172.740 172.033 0.707 RESID 149 (S): CA 57.670 57.670 58.490 -0.820 RESID 149 (S): CB 65.060 65.060 66.153 -1.093 RESID 149 (S): H 7.277 7.277 8.133 -0.856 RESID 150 (T): N 117.480 117.480 116.930 0.550 RESID 150 (T): HA 5.180 5.180 4.706 0.474 RESID 150 (T): C 171.280 171.280 173.329 -2.049 RESID 150 (T): CA 60.880 60.880 61.176 -0.296 RESID 150 (T): CB 68.780 68.780 71.001 -2.221 RESID 150 (T): H 8.391 8.391 8.359 0.032 RESID 151 (N): N 122.630 122.630 124.465 -1.835 RESID 151 (N): HA 5.208 5.208 5.058 0.150 RESID 151 (N): C 176.840 176.840 174.224 2.616 RESID 151 (N): CA 52.370 52.370 52.089 0.281 RESID 151 (N): CB 38.760 38.760 39.295 -0.535 RESID 151 (N): H 8.258 8.258 8.984 -0.726 RESID 152 (G): N 112.460 112.460 110.883 1.577 RESID 152 (G): C 171.530 171.530 172.035 -0.505 RESID 152 (G): CA 42.610 42.610 45.561 -2.951 RESID 152 (G): H 8.936 8.936 7.924 1.012 RESID 153 (D): N 118.450 118.450 122.499 -4.049 RESID 153 (D): HA 4.641 4.641 4.893 -0.252 RESID 153 (D): C 175.820 175.820 175.066 0.754 RESID 153 (D): CA 53.480 53.480 52.721 0.759 RESID 153 (D): CB 41.800 41.800 42.329 -0.529 RESID 153 (D): H 8.152 8.152 7.867 0.285 RESID 154 (R): N 125.660 125.660 124.884 0.776 RESID 154 (R): HA 4.671 4.671 4.231 0.440 RESID 154 (R): C 176.270 176.270 175.515 0.755 RESID 154 (R): CA 55.970 55.970 56.181 -0.211 RESID 154 (R): CB 29.290 29.290 30.145 -0.855 RESID 154 (R): H 8.461 8.461 8.467 -0.006 RESID 155 (I): N 126.290 126.290 124.045 2.245 RESID 155 (I): HA 4.029 4.029 4.049 -0.020 RESID 155 (I): C 176.730 176.730 176.720 0.010 RESID 155 (I): CA 63.310 63.310 62.730 0.580 RESID 155 (I): CB 37.940 37.940 38.824 -0.884 RESID 155 (I): H 8.199 8.199 8.616 -0.417 RESID 156 (E): N 119.650 119.650 117.803 1.847 RESID 156 (E): HA 4.663 4.663 4.671 -0.008 RESID 156 (E): C 174.910 174.910 174.849 0.061 RESID 156 (E): CA 54.460 54.460 53.163 1.297 RESID 156 (E): CB 31.790 31.790 30.883 0.907 RESID 156 (E): H 8.380 8.380 7.938 0.442 RESID 157 (P): HA 4.120 4.120 4.383 -0.263 RESID 157 (P): C 177.710 177.710 176.385 1.325 RESID 157 (P): CA 66.910 66.910 64.684 2.226 RESID 157 (P): CB 31.380 31.380 31.724 -0.344 RESID 158 (E): N 112.170 112.170 113.759 -1.589 RESID 158 (E): HA 4.541 4.541 4.612 -0.071 RESID 158 (E): C 174.890 174.890 174.466 0.424 RESID 158 (E): CA 57.080 57.080 55.693 1.387 RESID 158 (E): CB 30.370 30.370 30.916 -0.546 RESID 158 (E): H 8.514 8.514 8.626 -0.112 RESID 159 (V): N 118.090 118.090 120.083 -1.993 RESID 159 (V): HA 5.244 5.244 4.477 0.767 RESID 159 (V): C 174.260 174.260 173.822 0.438 RESID 159 (V): CA 61.870 61.870 61.735 0.135 RESID 159 (V): CB 35.240 35.240 35.099 0.142 RESID 159 (V): H 7.489 7.489 7.362 0.127 RESID 160 (V): N 124.000 124.000 127.127 -3.127 RESID 160 (V): HA 4.897 4.897 4.418 0.479 RESID 160 (V): C 172.900 172.900 173.261 -0.361 RESID 160 (V): CA 59.050 59.050 60.554 -1.504 RESID 160 (V): CB 35.040 35.040 35.931 -0.891 RESID 160 (V): H 9.061 9.061 8.817 0.244 RESID 161 (Q): N 124.850 124.850 122.171 2.679 RESID 161 (Q): HA 5.669 5.669 5.073 0.596 RESID 161 (Q): C 174.090 174.090 173.545 0.545 RESID 161 (Q): CA 53.870 53.870 54.134 -0.264 RESID 161 (Q): CB 36.590 36.590 33.431 3.159 RESID 161 (Q): H 8.729 8.729 8.527 0.202 RESID 162 (W): N 125.290 125.290 124.574 0.716 RESID 162 (W): HA 4.932 4.932 5.057 -0.125 RESID 162 (W): C 174.970 174.970 175.048 -0.078 RESID 162 (W): CA 58.980 58.980 56.063 2.917 RESID 162 (W): CB 33.210 33.210 32.934 0.276 RESID 162 (W): H 9.737 9.737 9.507 0.230 RESID 163 (K): N 124.450 124.450 124.462 -0.012 RESID 163 (K): HA 4.949 4.949 4.737 0.212 RESID 163 (K): C 176.600 176.600 175.375 1.225 RESID 163 (K): CA 55.380 55.380 55.550 -0.170 RESID 163 (K): CB 32.200 32.200 33.403 -1.203 RESID 163 (K): H 8.607 8.607 8.654 -0.047 RESID 164 (L): N 126.720 126.720 128.146 -1.426 RESID 164 (L): HA 4.412 4.412 4.657 -0.245 RESID 164 (L): C 176.240 176.240 175.890 0.350 RESID 164 (L): CA 55.710 55.710 53.575 2.135 RESID 164 (L): CB 42.070 42.070 42.318 -0.248 RESID 164 (L): H 8.421 8.421 9.223 -0.802 RESID 165 (K): N 124.100 124.100 125.138 -1.038 RESID 165 (K): HA 4.567 4.567 4.811 -0.244 RESID 165 (K): C 174.700 174.700 174.760 -0.060 RESID 165 (K): CA 54.140 54.140 53.516 0.624 RESID 165 (K): CB 33.070 33.070 33.742 -0.672 RESID 165 (K): H 8.478 8.478 8.601 -0.123 RESID 166 (P): HA 4.308 4.308 4.388 -0.080 RESID 166 (P): C 176.680 176.680 178.172 -1.492 RESID 166 (P): CA 63.570 63.570 62.933 0.637 RESID 166 (P): CB 32.940 32.940 32.248 0.692 RESID 167 (G): N 108.330 108.330 110.261 -1.931 RESID 167 (G): C 173.420 173.420 174.001 -0.581 RESID 167 (G): CA 46.210 46.210 45.900 0.310 RESID 167 (G): H 7.569 7.569 8.740 -1.171 RESID 168 (V): N 109.980 109.980 117.415 -7.435 RESID 168 (V): HA 4.788 4.788 4.629 0.159 RESID 168 (V): C 176.480 176.480 174.664 1.816 RESID 168 (V): CA 59.050 59.050 60.532 -1.482 RESID 168 (V): CB 37.200 37.200 34.522 2.678 RESID 168 (V): H 6.866 6.866 7.349 -0.483 RESID 169 (V): N 125.260 125.260 120.791 4.469 RESID 169 (V): HA 4.753 4.753 4.390 0.363 RESID 169 (V): C 176.760 176.760 175.118 1.642 RESID 169 (V): CA 62.650 62.650 60.334 2.316 RESID 169 (V): CB 32.150 32.150 33.754 -1.604 RESID 169 (V): H 8.860 8.860 8.219 0.641 RESID 170 (S): N 124.570 124.570 122.672 1.898 RESID 170 (S): HA 4.986 4.986 4.955 0.031 RESID 170 (S): C 172.580 172.580 172.999 -0.419 RESID 170 (S): CA 59.120 59.120 57.370 1.750 RESID 170 (S): CB 66.220 66.220 66.603 -0.383 RESID 170 (S): H 8.861 8.861 8.564 0.297 RESID 171 (T): N 114.410 114.410 114.544 -0.134 RESID 171 (T): HA 4.854 4.854 4.863 -0.009 RESID 171 (T): C 174.240 174.240 174.447 -0.207 RESID 171 (T): CA 60.820 60.820 60.972 -0.152 RESID 171 (T): CB 71.260 71.260 70.021 1.239 RESID 171 (T): H 8.426 8.426 8.492 -0.066 RESID 172 (M): N 123.120 123.120 121.687 1.433 RESID 172 (M): HA 4.641 4.641 4.954 -0.313 RESID 172 (M): C 174.230 174.230 173.858 0.372 RESID 172 (M): CA 55.380 55.380 54.048 1.332 RESID 172 (M): CB 35.690 35.690 35.555 0.135 RESID 172 (M): H 8.340 8.340 9.091 -0.751 RESID 173 (S): N 116.190 116.190 119.153 -2.963 RESID 173 (S): HA 5.369 5.369 5.453 -0.084 RESID 173 (S): C 174.750 174.750 173.067 1.683 RESID 173 (S): CA 56.890 56.890 57.288 -0.398 RESID 173 (S): CB 65.960 65.960 67.590 -1.630 RESID 173 (S): H 8.587 8.587 8.748 -0.161 RESID 174 (A): N 127.330 127.330 125.591 1.739 RESID 174 (A): HA 5.387 5.387 5.147 0.240 RESID 174 (A): C 174.260 174.260 174.985 -0.725 RESID 174 (A): CA 52.700 52.700 51.995 0.705 RESID 174 (A): CB 23.370 23.370 22.593 0.777 RESID 174 (A): H 9.026 9.026 9.252 -0.226 RESID 175 (Q): N 117.210 117.210 123.210 -6.000 RESID 175 (Q): HA 5.610 5.610 5.486 0.124 RESID 175 (Q): C 173.590 173.590 174.366 -0.776 RESID 175 (Q): CA 54.400 54.400 54.072 0.328 RESID 175 (Q): CB 33.200 33.200 32.662 0.538 RESID 175 (Q): H 8.379 8.379 9.177 -0.798 RESID 176 (A): N 122.060 122.060 125.333 -3.273 RESID 176 (A): HA 4.656 4.656 4.868 -0.212 RESID 176 (A): C 174.200 174.200 174.652 -0.452 RESID 176 (A): CA 51.710 51.710 51.060 0.650 RESID 176 (A): CB 24.360 24.360 22.893 1.467 RESID 176 (A): H 8.749 8.749 8.948 -0.199 RESID 177 (R): N 119.960 119.960 119.480 0.480 RESID 177 (R): HA 5.534 5.534 4.430 1.104 RESID 177 (R): C 176.370 176.370 174.940 1.430 RESID 177 (R): CA 54.660 54.660 55.398 -0.738 RESID 177 (R): CB 32.610 32.610 31.601 1.009 RESID 177 (R): H 7.795 7.795 8.020 -0.225 RESID 178 (Y): N 121.900 121.900 123.566 -1.666 RESID 178 (Y): HA 4.692 4.692 4.710 -0.018 RESID 178 (Y): C 173.740 173.740 175.701 -1.961 RESID 178 (Y): CA 58.260 58.260 55.001 3.259 RESID 178 (Y): CB 37.850 37.850 41.980 -4.130 RESID 178 (Y): H 8.574 8.574 8.591 -0.017 RESID 179 (T): N 116.560 116.560 115.028 1.532 RESID 179 (T): HA 3.723 3.723 4.265 -0.542 RESID 179 (T): C 173.170 173.170 174.148 -0.978 RESID 179 (T): CA 63.770 63.770 61.197 2.573 RESID 179 (T): CB 70.610 70.610 68.159 2.451 RESID 179 (T): H 8.254 8.254 8.341 -0.087 RESID 180 (D): N 125.790 125.790 127.644 -1.854 RESID 180 (D): HA 4.296 4.296 4.634 -0.338 RESID 180 (D): C 175.690 175.690 177.065 -1.375 RESID 180 (D): CA 51.910 51.910 53.190 -1.280 RESID 180 (D): CB 41.980 41.980 42.703 -0.723 RESID 180 (D): H 8.175 8.175 8.158 0.017 RESID 181 (P): HA 4.337 4.337 4.231 0.106 RESID 181 (P): C 177.880 177.880 176.816 1.064 RESID 181 (P): CA 64.490 64.490 65.006 -0.516 RESID 181 (P): CB 32.220 32.220 31.679 0.541 RESID 182 (N): N 117.380 117.380 112.303 5.077 RESID 182 (N): HA 4.651 4.651 4.605 0.046 RESID 182 (N): C 175.950 175.950 174.591 1.359 RESID 182 (N): CA 54.590 54.590 53.194 1.395 RESID 182 (N): CB 39.030 39.030 38.068 0.962 RESID 182 (N): H 8.539 8.539 8.207 0.332 RESID 183 (T): N 112.320 112.320 112.524 -0.204 RESID 183 (T): HA 4.313 4.313 3.963 0.350 RESID 183 (T): C 174.800 174.800 173.656 1.144 RESID 183 (T): CA 62.520 62.520 63.314 -0.794 RESID 183 (T): CB 70.020 70.020 67.436 2.584 RESID 183 (T): H 7.733 7.733 7.745 -0.012 RESID 184 (R): N 123.680 123.680 123.618 0.062 RESID 184 (R): HA 4.378 4.378 4.406 -0.028 RESID 184 (R): H 7.902 7.902 8.341 -0.439 N HA C CA CB H RESID 17 (E): -4.808 -0.239 0.840 1.738 0.726 0.374 RESID 18 (N): -3.412 -0.133 -0.060 -0.153 0.768 -0.457 RESID 19 (L): -4.329 -0.381 0.258 1.310 0.215 -0.307 RESID 20 (Y): -3.320 0.155 0.425 1.042 1.513 -0.050 RESID 21 (F): -4.682 -0.274 0.406 2.910 -0.859 0.455 RESID 22 (Q): 1.496 0.156 0.195 0.925 1.415 -0.553 RESID 23 (G): -3.198 ----- -0.860 0.667 ----- -0.345 RESID 26 (L): ----- -0.803 0.421 2.162 0.366 ----- RESID 27 (R): 6.122 -0.542 -1.384 1.419 0.834 -0.397 RESID 28 (V): 7.084 0.035 0.948 0.103 1.622 0.164 RESID 29 (R): -2.891 -0.192 0.038 0.315 0.787 -0.345 RESID 30 (A): -4.786 0.257 -0.126 0.172 1.472 -0.388 RESID 31 (S): -1.594 -0.220 0.678 -0.015 -0.074 -0.036 RESID 32 (I): -2.252 0.401 1.123 -0.034 -0.438 -0.386 RESID 33 (T): 2.049 -0.503 -0.166 0.244 -0.403 0.571 RESID 34 (I): 0.417 -0.383 1.013 1.830 0.181 -0.388 RESID 35 (S): 0.117 0.177 -0.154 -1.205 1.811 0.429 RESID 36 (P): ----- ----- -1.061 0.557 -0.056 ----- RESID 37 (D): -3.376 0.135 -2.354 -0.196 -0.243 -0.081 RESID 38 (D): -0.044 -0.251 -1.566 0.438 -3.190 0.439 RESID 39 (L): -5.793 -0.319 2.905 -0.933 1.393 -0.190 RESID 40 (V): -5.507 0.068 -0.009 1.052 1.054 0.892 RESID 41 (S): 0.660 0.073 -1.240 -0.107 0.713 -0.288 RESID 42 (G): 1.443 ----- 0.035 1.990 ----- -0.244 RESID 43 (E): -0.297 0.216 0.397 -0.159 0.875 -0.320 RESID 44 (I): -1.160 0.238 -0.286 -0.342 2.950 0.155 RESID 45 (I): -1.868 -0.146 0.159 1.136 1.708 -0.162 RESID 46 (A): -2.335 -0.039 -1.838 0.839 0.349 -0.513 RESID 47 (A): -1.454 0.412 -1.273 0.603 2.246 -0.045 RESID 48 (A): -5.851 0.294 -1.922 1.079 1.353 0.335 RESID 53 (S): ----- ----- -0.352 0.786 0.630 ----- RESID 54 (K): 0.007 0.173 -0.848 -1.703 -0.072 0.267 RESID 55 (D): 0.301 -0.306 0.889 -0.129 0.800 -0.418 RESID 56 (T): -3.033 -0.168 2.305 0.695 -1.113 0.137 RESID 57 (G): -1.195 ----- -0.488 0.470 ----- 0.639 RESID 58 (P): ----- -0.452 -0.370 1.458 -0.742 ----- RESID 59 (A): 3.887 -0.115 0.611 0.076 0.305 0.408 RESID 60 (L): -1.373 0.432 -1.127 -1.173 -0.117 0.124 RESID 61 (D): -5.951 -0.183 1.427 -0.199 0.036 -0.908 RESID 62 (G): -2.727 ----- 0.001 0.587 ----- 0.361 RESID 63 (D): -4.281 -0.095 0.018 1.266 0.950 -0.228 RESID 64 (V): -6.344 -0.162 1.092 -0.315 0.285 0.015 RESID 65 (P): ----- 0.265 ----- ----- ----- ----- RESID 66 (F): 1.330 0.296 ----- ----- ----- -1.410 RESID 67 (S): -1.508 -0.066 -1.093 0.454 ----- -0.295 RESID 68 (Q): 1.890 0.226 0.359 0.038 -0.641 0.626 RESID 69 (K): 1.488 0.128 -0.134 1.308 0.171 0.348 RESID 70 (V): -2.262 0.297 -0.661 0.920 1.856 -0.093 RESID 71 (A): -3.601 0.073 0.916 0.720 0.896 -0.220 RESID 72 (V): 1.553 0.152 -0.027 0.127 0.227 0.399 RESID 73 (S): 1.346 0.107 0.840 0.418 0.335 0.313 RESID 74 (N): -0.196 -0.285 -0.571 1.896 0.128 0.203 RESID 75 (Y): 3.808 -0.114 -0.028 -0.676 0.798 -0.764 RESID 76 (D): -0.671 -0.188 0.348 0.259 -0.607 -0.262 RESID 77 (S): -3.901 -0.262 0.875 1.359 -0.357 -0.621 RESID 78 (D): -1.713 -0.025 -2.106 0.747 -0.856 0.086 RESID 79 (G): 3.076 ----- 0.176 0.351 ----- 0.577 RESID 80 (Y): -1.735 -0.498 0.650 -0.042 -0.301 -0.003 RESID 81 (V): -2.220 -0.256 0.248 0.035 1.020 -0.071 RESID 82 (G): -2.815 ----- 1.865 1.267 ----- -0.663 RESID 83 (S): 7.732 0.081 -2.999 1.300 1.365 0.377 RESID 84 (Q): 0.978 -0.108 -0.866 0.018 -0.548 -0.109 RESID 85 (A): 0.193 0.503 0.730 -0.670 1.477 0.306 RESID 86 (V): -5.635 0.088 0.548 -0.073 1.631 -0.317 RESID 87 (F): -2.591 0.264 0.548 -0.440 0.009 -0.648 RESID 88 (S): -0.363 0.373 -1.578 0.168 0.055 -0.424 RESID 89 (D): 1.596 -0.318 0.536 0.809 -1.345 -0.264 RESID 90 (L): 4.633 -0.674 0.910 1.959 -1.535 1.315 RESID 91 (T): -2.591 -0.797 0.669 1.603 -0.555 0.329 RESID 92 (F): -6.324 0.104 2.086 -3.542 -3.333 -0.276 RESID 93 (A): -1.881 0.242 0.968 -0.306 0.891 -0.324 RESID 94 (E): 1.306 -0.075 -0.526 0.804 1.083 -0.239 RESID 95 (L): -4.542 -0.166 1.965 0.409 ----- -0.152 RESID 96 (P): ----- ----- 1.188 0.374 0.572 ----- RESID 97 (Q): -3.715 0.067 -0.625 -1.130 0.193 -0.225 RESID 98 (L): 4.089 -0.543 0.380 0.308 1.259 -0.063 RESID 99 (A): -4.286 -0.194 -2.389 -0.063 0.479 -0.133 RESID 100 (N): -5.444 0.032 -1.758 -2.324 0.642 -0.399 RESID 101 (M): -4.982 -0.345 -2.135 0.486 2.682 -0.009 RESID 102 (N): -3.070 0.366 -2.862 -2.498 4.805 -1.087 RESID 103 (S): ----- ----- -0.220 -0.392 0.286 ----- RESID 104 (D): -0.319 0.234 -0.453 0.605 0.423 0.884 RESID 105 (A): 2.278 -0.162 -1.492 -0.464 -0.983 0.250 RESID 106 (A): 0.258 -0.456 0.400 2.251 -1.731 -0.224 RESID 107 (G): -1.210 ----- 0.993 0.387 ----- 0.004 RESID 108 (V): 6.436 -0.251 0.350 3.013 -0.994 0.628 RESID 109 (N): 3.325 0.076 -0.992 1.005 2.815 -0.001 RESID 110 (L): -2.878 -0.179 -2.774 0.850 0.927 -0.739 RESID 111 (S): -2.717 -0.163 -0.019 -1.062 1.408 -0.393 RESID 112 (L): 4.920 -0.428 -0.473 -0.145 -0.595 0.220 RESID 113 (R): -0.128 0.013 -0.933 -0.197 -1.303 -0.630 RESID 114 (R): 0.809 0.907 0.296 -0.867 2.676 0.057 RESID 115 (N): 0.292 0.181 -0.123 -0.095 1.079 0.760 RESID 116 (G): 0.528 ----- ----- ----- ----- 0.990 RESID 117 (N): 3.149 -0.479 -2.160 0.839 -1.319 0.416 RESID 118 (I): 3.705 0.081 1.166 0.633 -0.686 -0.159 RESID 119 (V): 5.129 0.375 -0.755 1.852 1.060 0.203 RESID 120 (I): 1.850 0.020 1.244 1.354 2.709 -0.025 RESID 121 (L): 2.240 0.242 1.131 0.349 -0.002 0.368 RESID 122 (E): 3.282 -0.326 0.301 1.535 -0.208 -0.583 RESID 123 (G): 2.616 ----- 0.270 0.248 ----- -0.174 RESID 124 (R): -0.735 0.310 -0.727 1.249 0.304 -0.101 RESID 125 (A): -1.717 0.271 -1.473 0.668 1.213 0.594 RESID 126 (D): -3.441 -0.052 0.152 0.155 0.587 0.217 RESID 127 (L): 0.275 0.076 0.986 0.291 -1.144 -0.532 RESID 128 (T): 5.545 -0.650 -0.359 1.817 0.685 1.319 RESID 129 (S): -2.457 0.050 -0.424 -1.772 0.503 0.669 RESID 130 (V): 0.451 -0.158 0.302 1.014 -0.618 0.269 RESID 133 (P): ----- ----- 0.635 0.759 0.093 ----- RESID 134 (D): -0.829 0.132 -0.213 -0.883 0.207 0.048 RESID 135 (A): 0.466 -0.339 0.263 2.344 0.163 -0.253 RESID 136 (D): 1.522 -0.338 -1.485 -0.324 -1.968 -0.754 RESID 137 (V): -0.169 0.603 0.951 -0.186 -0.619 -0.003 RESID 138 (E): -1.908 0.150 -0.403 0.724 2.285 -0.877 RESID 139 (L): -2.270 0.139 -0.311 0.153 1.229 -0.185 RESID 140 (T): -0.139 0.407 0.345 0.591 0.018 -0.400 RESID 141 (V): -0.310 -0.556 -1.147 0.736 -0.390 0.465 RESID 142 (A): -0.049 0.402 0.622 0.596 -0.126 -0.395 RESID 143 (F): 1.971 -0.766 0.705 2.679 -0.180 0.480 RESID 144 (P): ----- -0.073 -1.677 0.065 0.665 ----- RESID 145 (A): -3.300 -0.210 -1.917 -1.334 3.032 -1.168 RESID 146 (A): -3.062 -1.163 2.308 0.882 -2.323 0.038 RESID 147 (V): -2.534 -0.237 2.721 0.193 -1.033 -0.843 RESID 148 (T): -0.815 -0.346 0.806 0.738 -1.168 0.085 RESID 149 (S): -0.812 -0.208 0.707 -0.820 -1.093 -0.856 RESID 150 (T): 0.550 0.474 -2.049 -0.296 -2.221 0.032 RESID 151 (N): -1.835 0.150 2.616 0.281 -0.535 -0.726 RESID 152 (G): 1.577 ----- -0.505 -2.951 ----- 1.012 RESID 153 (D): -4.049 -0.252 0.754 0.759 -0.529 0.285 RESID 154 (R): 0.776 0.440 0.755 -0.211 -0.855 -0.006 RESID 155 (I): 2.245 -0.020 0.010 0.580 -0.884 -0.417 RESID 156 (E): 1.847 -0.008 0.061 1.297 0.907 0.442 RESID 157 (P): ----- -0.263 1.325 2.226 -0.344 ----- RESID 158 (E): -1.589 -0.071 0.424 1.387 -0.546 -0.112 RESID 159 (V): -1.993 0.767 0.438 0.135 0.142 0.127 RESID 160 (V): -3.127 0.479 -0.361 -1.504 -0.891 0.244 RESID 161 (Q): 2.679 0.596 0.545 -0.264 3.159 0.202 RESID 162 (W): 0.716 -0.125 -0.078 2.917 0.276 0.230 RESID 163 (K): -0.012 0.212 1.225 -0.170 -1.203 -0.047 RESID 164 (L): -1.426 -0.245 0.350 2.135 -0.248 -0.802 RESID 165 (K): -1.038 -0.244 -0.060 0.624 -0.672 -0.123 RESID 166 (P): ----- -0.080 -1.492 0.637 0.692 ----- RESID 167 (G): -1.931 ----- -0.581 0.310 ----- -1.171 RESID 168 (V): -7.435 0.159 1.816 -1.482 2.678 -0.483 RESID 169 (V): 4.469 0.363 1.642 2.316 -1.604 0.641 RESID 170 (S): 1.898 0.031 -0.419 1.750 -0.383 0.297 RESID 171 (T): -0.134 -0.009 -0.207 -0.152 1.239 -0.066 RESID 172 (M): 1.433 -0.313 0.372 1.332 0.135 -0.751 RESID 173 (S): -2.963 -0.084 1.683 -0.398 -1.630 -0.161 RESID 174 (A): 1.739 0.240 -0.725 0.705 0.777 -0.226 RESID 175 (Q): -6.000 0.124 -0.776 0.328 0.538 -0.798 RESID 176 (A): -3.273 -0.212 -0.452 0.650 1.467 -0.199 RESID 177 (R): 0.480 1.104 1.430 -0.738 1.009 -0.225 RESID 178 (Y): -1.666 -0.018 -1.961 3.259 -4.130 -0.017 RESID 179 (T): 1.532 -0.542 -0.978 2.573 2.451 -0.087 RESID 180 (D): -1.854 -0.338 -1.375 -1.280 -0.723 0.017 RESID 181 (P): ----- 0.106 1.064 -0.516 0.541 ----- RESID 182 (N): 5.077 0.046 1.359 1.395 0.962 0.332 RESID 183 (T): -0.204 0.350 1.144 -0.794 2.584 -0.012 RESID 184 (R): 0.062 -0.028 ----- ----- ----- -0.439 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 149 Average Difference: 0.608 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 167 Average Difference: 0.028 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 157 Average Difference: -0.000 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 157 Average Difference: -0.425 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 145 Average Difference: -0.285 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 149 Average Difference: 0.061 +/- 0.480 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 120.179 0.271 RESID 16 (R): HA 4.257 4.257 4.516 -0.259 RESID 16 (R): C 176.490 176.490 174.701 1.789 RESID 16 (R): CA 56.460 56.460 55.585 0.875 RESID 16 (R): CB 30.980 30.980 31.435 -0.455 RESID 16 (R): H 8.246 8.246 8.240 0.006 RESID 17 (E): N 121.190 121.190 122.090 -0.900 RESID 17 (E): HA 4.178 4.178 4.399 -0.221 RESID 17 (E): C 176.230 176.230 175.859 0.371 RESID 17 (E): CA 57.270 57.270 55.596 1.674 RESID 17 (E): CB 30.180 30.180 29.487 0.693 RESID 17 (E): H 8.598 8.598 8.513 0.085 RESID 18 (N): N 119.050 119.050 122.797 -3.747 RESID 18 (N): HA 4.613 4.613 4.640 -0.027 RESID 18 (N): C 174.970 174.970 174.856 0.114 RESID 18 (N): CA 53.410 53.410 52.402 1.008 RESID 18 (N): CB 39.000 39.000 39.275 -0.275 RESID 18 (N): H 8.347 8.347 8.249 0.098 RESID 19 (L): N 122.080 122.080 123.553 -1.473 RESID 19 (L): HA 4.180 4.180 4.158 0.022 RESID 19 (L): C 176.930 176.930 176.476 0.454 RESID 19 (L): CA 55.570 55.570 54.688 0.882 RESID 19 (L): CB 42.620 42.620 41.651 0.969 RESID 19 (L): H 8.022 8.022 8.186 -0.164 RESID 20 (Y): N 119.750 119.750 123.276 -3.526 RESID 20 (Y): HA 4.490 4.490 4.121 0.369 RESID 20 (Y): C 175.560 175.560 175.553 0.007 RESID 20 (Y): CA 57.950 57.950 59.127 -1.177 RESID 20 (Y): CB 38.850 38.850 38.575 0.275 RESID 20 (Y): H 8.005 8.005 8.251 -0.246 RESID 21 (F): N 121.300 121.300 118.238 3.062 RESID 21 (F): HA 4.537 4.537 4.256 0.281 RESID 21 (F): C 175.350 175.350 175.075 0.275 RESID 21 (F): CA 58.210 58.210 58.297 -0.088 RESID 21 (F): CB 39.940 39.940 38.243 1.696 RESID 21 (F): H 8.118 8.118 8.243 -0.125 RESID 22 (Q): N 122.100 122.100 123.588 -1.488 RESID 22 (Q): HA 4.257 4.257 4.316 -0.059 RESID 22 (Q): C 175.760 175.760 175.700 0.060 RESID 22 (Q): CA 56.020 56.020 56.095 -0.075 RESID 22 (Q): CB 29.750 29.750 28.399 1.351 RESID 22 (Q): H 8.202 8.202 8.617 -0.415 RESID 23 (G): N 108.260 108.260 113.619 -5.359 RESID 23 (G): C 173.340 173.340 172.323 1.017 RESID 23 (G): CA 45.340 45.340 45.705 -0.365 RESID 23 (G): H 7.529 7.529 8.005 -0.476 RESID 26 (L): HA 4.882 4.882 5.196 -0.314 RESID 26 (L): C 175.590 175.590 175.198 0.392 RESID 26 (L): CA 55.430 55.430 53.689 1.741 RESID 26 (L): CB 46.040 46.040 45.481 0.559 RESID 27 (R): N 127.470 127.470 123.562 3.908 RESID 27 (R): HA 5.102 5.102 5.391 -0.289 RESID 27 (R): C 173.540 173.540 174.117 -0.577 RESID 27 (R): CA 55.200 55.200 54.636 0.564 RESID 27 (R): CB 34.210 34.210 34.121 0.089 RESID 27 (R): H 9.050 9.050 9.245 -0.195 RESID 28 (V): N 126.200 126.200 127.553 -1.353 RESID 28 (V): HA 5.181 5.181 4.931 0.250 RESID 28 (V): C 175.070 175.070 174.418 0.652 RESID 28 (V): CA 60.420 60.420 60.880 -0.460 RESID 28 (V): CB 34.950 34.950 34.062 0.888 RESID 28 (V): H 9.256 9.256 8.981 0.275 RESID 29 (R): N 125.660 125.660 127.565 -1.905 RESID 29 (R): HA 5.261 5.261 4.977 0.284 RESID 29 (R): C 174.450 174.450 174.430 0.020 RESID 29 (R): CA 54.090 54.090 54.390 -0.300 RESID 29 (R): CB 34.140 34.140 31.770 2.370 RESID 29 (R): H 8.896 8.896 9.099 -0.203 RESID 30 (A): N 126.340 126.340 129.735 -3.395 RESID 30 (A): HA 5.469 5.469 5.306 0.163 RESID 30 (A): C 175.320 175.320 175.578 -0.258 RESID 30 (A): CA 50.510 50.510 50.355 0.155 RESID 30 (A): CB 22.710 22.710 22.070 0.640 RESID 30 (A): H 8.904 8.904 9.323 -0.419 RESID 31 (S): N 119.770 119.770 119.934 -0.164 RESID 31 (S): HA 5.623 5.623 5.899 -0.276 RESID 31 (S): C 173.740 173.740 173.401 0.339 RESID 31 (S): CA 56.240 56.240 56.896 -0.656 RESID 31 (S): CB 64.840 64.840 65.144 -0.304 RESID 31 (S): H 8.985 8.985 9.163 -0.178 RESID 32 (I): N 121.310 121.310 121.809 -0.499 RESID 32 (I): HA 5.247 5.247 4.749 0.498 RESID 32 (I): C 174.970 174.970 174.064 0.906 RESID 32 (I): CA 59.510 59.510 59.519 -0.009 RESID 32 (I): CB 41.850 41.850 42.206 -0.356 RESID 32 (I): H 8.936 8.936 9.375 -0.439 RESID 33 (T): N 122.930 122.930 120.940 1.990 RESID 33 (T): HA 4.881 4.881 5.411 -0.530 RESID 33 (T): C 172.590 172.590 172.936 -0.346 RESID 33 (T): CA 61.930 61.930 61.702 0.228 RESID 33 (T): CB 71.130 71.130 71.075 0.055 RESID 33 (T): H 9.679 9.679 9.137 0.542 RESID 34 (I): N 128.720 128.720 128.668 0.052 RESID 34 (I): HA 4.615 4.615 4.921 -0.306 RESID 34 (I): C 175.170 175.170 174.002 1.168 RESID 34 (I): CA 60.680 60.680 58.944 1.736 RESID 34 (I): CB 40.430 40.430 40.451 -0.021 RESID 34 (I): H 8.644 8.644 8.994 -0.350 RESID 35 (S): N 125.340 125.340 125.639 -0.299 RESID 35 (S): HA 4.897 4.897 4.885 0.012 RESID 35 (S): C 173.700 173.700 173.452 0.248 RESID 35 (S): CA 56.370 56.370 56.324 0.046 RESID 35 (S): CB 64.510 64.510 62.228 2.282 RESID 35 (S): H 9.413 9.413 8.986 0.427 RESID 36 (P): C 175.420 175.420 176.551 -1.131 RESID 36 (P): CA 64.680 64.680 64.488 0.192 RESID 36 (P): CB 31.770 31.770 31.732 0.038 RESID 37 (D): N 114.040 114.040 117.144 -3.104 RESID 37 (D): HA 4.642 4.642 4.468 0.174 RESID 37 (D): C 173.770 173.770 176.286 -2.516 RESID 37 (D): CA 53.490 53.490 54.624 -1.134 RESID 37 (D): CB 40.490 40.490 40.736 -0.246 RESID 37 (D): H 7.679 7.679 8.244 -0.565 RESID 38 (D): N 116.030 116.030 117.076 -1.046 RESID 38 (D): HA 3.969 3.969 4.130 -0.161 RESID 38 (D): C 172.640 172.640 174.008 -1.368 RESID 38 (D): CA 55.550 55.550 55.221 0.329 RESID 38 (D): CB 36.360 36.360 39.858 -3.498 RESID 38 (D): H 8.368 8.368 7.973 0.395 RESID 39 (L): N 113.820 113.820 114.972 -1.152 RESID 39 (L): HA 5.232 5.232 5.478 -0.246 RESID 39 (L): C 177.910 177.910 174.797 3.113 RESID 39 (L): CA 52.750 52.750 53.312 -0.562 RESID 39 (L): CB 45.250 45.250 44.737 0.513 RESID 39 (L): H 7.086 7.086 7.228 -0.142 RESID 40 (V): N 122.460 122.460 124.678 -2.218 RESID 40 (V): HA 5.035 5.035 4.986 0.049 RESID 40 (V): C 175.160 175.160 175.162 -0.002 RESID 40 (V): CA 62.090 62.090 61.279 0.811 RESID 40 (V): CB 34.410 34.410 34.829 -0.419 RESID 40 (V): H 10.020 10.020 9.134 0.886 RESID 41 (S): N 121.400 121.400 118.786 2.614 RESID 41 (S): HA 5.077 5.077 4.847 0.230 RESID 41 (S): C 171.710 171.710 172.855 -1.145 RESID 41 (S): CA 56.500 56.500 56.737 -0.237 RESID 41 (S): CB 66.850 66.850 66.193 0.657 RESID 41 (S): H 8.858 8.858 9.141 -0.283 RESID 42 (G): N 108.790 108.790 107.173 1.617 RESID 42 (G): C 170.990 170.990 170.893 0.097 RESID 42 (G): CA 47.100 47.100 45.371 1.729 RESID 42 (G): H 7.738 7.738 8.225 -0.487 RESID 43 (E): N 117.740 117.740 118.426 -0.686 RESID 43 (E): HA 5.418 5.418 5.256 0.162 RESID 43 (E): C 175.080 175.080 174.622 0.458 RESID 43 (E): CA 54.470 54.470 54.802 -0.332 RESID 43 (E): CB 34.550 34.550 33.640 0.910 RESID 43 (E): H 8.506 8.506 8.686 -0.180 RESID 44 (I): N 122.500 122.500 123.625 -1.125 RESID 44 (I): HA 5.020 5.020 4.704 0.316 RESID 44 (I): C 174.100 174.100 174.214 -0.114 RESID 44 (I): CA 59.930 59.930 60.304 -0.374 RESID 44 (I): CB 43.270 43.270 40.622 2.648 RESID 44 (I): H 9.355 9.355 9.171 0.184 RESID 45 (I): N 126.970 126.970 128.760 -1.790 RESID 45 (I): HA 4.211 4.211 4.511 -0.300 RESID 45 (I): C 173.920 173.920 173.841 0.079 RESID 45 (I): CA 60.690 60.690 59.478 1.212 RESID 45 (I): CB 41.580 41.580 39.537 2.043 RESID 45 (I): H 9.053 9.053 9.214 -0.161 RESID 46 (A): N 128.540 128.540 130.851 -2.311 RESID 46 (A): HA 4.950 4.950 4.748 0.202 RESID 46 (A): C 173.270 173.270 175.076 -1.806 RESID 46 (A): CA 50.840 50.840 50.102 0.738 RESID 46 (A): CB 21.020 21.020 20.509 0.511 RESID 46 (A): H 8.611 8.611 9.158 -0.547 RESID 47 (A): N 124.920 124.920 126.835 -1.915 RESID 47 (A): HA 5.210 5.210 4.914 0.296 RESID 47 (A): C 173.720 173.720 175.190 -1.470 RESID 47 (A): CA 51.160 51.160 49.964 1.196 RESID 47 (A): CB 24.340 24.340 22.036 2.304 RESID 47 (A): H 9.068 9.068 9.001 0.067 RESID 48 (A): N 120.770 120.770 125.279 -4.509 RESID 48 (A): HA 5.609 5.609 5.273 0.336 RESID 48 (A): C 173.850 173.850 176.194 -2.344 RESID 48 (A): CA 51.160 51.160 49.739 1.421 RESID 48 (A): CB 23.920 23.920 22.898 1.022 RESID 48 (A): H 9.460 9.460 9.275 0.185 RESID 53 (S): C 174.960 174.960 175.310 -0.350 RESID 53 (S): CA 61.450 61.450 60.316 1.134 RESID 53 (S): CB 63.490 63.490 63.266 0.224 RESID 54 (K): N 120.010 120.010 117.713 2.297 RESID 54 (K): HA 4.434 4.434 4.489 -0.055 RESID 54 (K): C 176.020 176.020 176.037 -0.017 RESID 54 (K): CA 55.670 55.670 55.696 -0.026 RESID 54 (K): CB 32.790 32.790 33.128 -0.338 RESID 54 (K): H 8.065 8.065 8.047 0.018 RESID 55 (D): N 121.500 121.500 121.708 -0.208 RESID 55 (D): HA 4.570 4.570 4.711 -0.141 RESID 55 (D): C 176.210 176.210 176.229 -0.019 RESID 55 (D): CA 54.590 54.590 53.996 0.594 RESID 55 (D): CB 42.120 42.120 41.185 0.935 RESID 55 (D): H 7.342 7.342 7.456 -0.114 RESID 56 (T): N 115.620 115.620 117.849 -2.229 RESID 56 (T): HA 4.351 4.351 4.399 -0.048 RESID 56 (T): C 175.850 175.850 174.173 1.677 RESID 56 (T): CA 61.770 61.770 61.579 0.191 RESID 56 (T): CB 69.370 69.370 69.739 -0.369 RESID 56 (T): H 8.279 8.279 7.861 0.418 RESID 57 (G): N 109.740 109.740 109.376 0.364 RESID 57 (G): C 171.580 171.580 172.095 -0.515 RESID 57 (G): CA 45.570 45.570 44.556 1.014 RESID 57 (G): H 8.392 8.392 7.414 0.978 RESID 58 (P): HA 4.242 4.242 4.313 -0.071 RESID 58 (P): C 175.250 175.250 176.298 -1.048 RESID 58 (P): CA 63.580 63.580 63.058 0.522 RESID 58 (P): CB 32.650 32.650 32.229 0.421 RESID 59 (A): N 125.720 125.720 125.654 0.066 RESID 59 (A): HA 4.551 4.551 4.508 0.043 RESID 59 (A): C 177.290 177.290 176.761 0.529 RESID 59 (A): CA 50.910 50.910 51.417 -0.507 RESID 59 (A): CB 21.770 21.770 19.780 1.990 RESID 59 (A): H 8.519 8.519 8.177 0.342 RESID 60 (L): N 121.740 121.740 124.155 -2.415 RESID 60 (L): HA 4.784 4.784 4.429 0.355 RESID 60 (L): C 175.420 175.420 176.975 -1.555 RESID 60 (L): CA 53.280 53.280 54.137 -0.857 RESID 60 (L): CB 42.590 42.590 42.823 -0.233 RESID 60 (L): H 8.363 8.363 8.469 -0.106 RESID 61 (D): N 117.480 117.480 125.206 -7.726 RESID 61 (D): HA 4.559 4.559 4.685 -0.126 RESID 61 (D): C 177.190 177.190 175.747 1.443 RESID 61 (D): CA 53.890 53.890 53.676 0.214 RESID 61 (D): CB 41.170 41.170 40.653 0.517 RESID 61 (D): H 7.758 7.758 8.760 -1.002 RESID 62 (G): N 109.820 109.820 111.130 -1.310 RESID 62 (G): C 173.360 173.360 172.914 0.446 RESID 62 (G): CA 45.130 45.130 44.835 0.295 RESID 62 (G): H 8.656 8.656 7.532 1.124 RESID 63 (D): N 121.160 121.160 122.227 -1.067 RESID 63 (D): HA 4.502 4.502 4.577 -0.075 RESID 63 (D): C 176.020 176.020 175.706 0.314 RESID 63 (D): CA 55.100 55.100 53.630 1.470 RESID 63 (D): CB 41.720 41.720 40.646 1.074 RESID 63 (D): H 8.099 8.099 7.974 0.125 RESID 64 (V): N 114.530 114.530 121.777 -7.247 RESID 64 (V): HA 4.441 4.441 4.581 -0.140 RESID 64 (V): C 175.410 175.410 174.637 0.773 RESID 64 (V): CA 57.510 57.510 57.887 -0.377 RESID 64 (V): CB 33.800 33.800 31.960 1.840 RESID 64 (V): H 7.721 7.721 7.434 0.287 RESID 65 (P): HA 4.475 4.475 4.391 0.084 RESID 66 (F): N 113.770 113.770 114.343 -0.573 RESID 66 (F): HA 5.285 5.285 5.001 0.284 RESID 66 (F): H 5.717 5.717 7.527 -1.810 RESID 67 (S): N 116.550 116.550 117.662 -1.112 RESID 67 (S): HA 4.037 4.037 3.941 0.096 RESID 67 (S): C 175.300 175.300 176.239 -0.939 RESID 67 (S): CA 63.030 63.030 61.277 1.753 RESID 67 (S): H 7.521 7.521 7.851 -0.330 RESID 68 (Q): N 120.360 120.360 119.887 0.473 RESID 68 (Q): HA 4.421 4.421 4.267 0.154 RESID 68 (Q): C 177.110 177.110 176.839 0.271 RESID 68 (Q): CA 58.130 58.130 58.084 0.046 RESID 68 (Q): CB 27.340 27.340 28.131 -0.791 RESID 68 (Q): H 9.197 9.197 8.360 0.837 RESID 69 (K): N 118.620 118.620 117.083 1.537 RESID 69 (K): HA 4.598 4.598 4.542 0.056 RESID 69 (K): C 175.180 175.180 174.890 0.290 RESID 69 (K): CA 57.480 57.480 55.950 1.530 RESID 69 (K): CB 34.170 34.170 34.457 -0.287 RESID 69 (K): H 8.465 8.465 8.181 0.284 RESID 70 (V): N 117.230 117.230 119.329 -2.099 RESID 70 (V): HA 4.979 4.979 4.787 0.192 RESID 70 (V): C 173.500 173.500 173.910 -0.410 RESID 70 (V): CA 60.820 60.820 59.778 1.042 RESID 70 (V): CB 35.320 35.320 33.605 1.716 RESID 70 (V): H 7.585 7.585 7.613 -0.028 RESID 71 (A): N 129.280 129.280 132.979 -3.699 RESID 71 (A): HA 4.936 4.936 4.807 0.129 RESID 71 (A): C 177.020 177.020 175.984 1.036 RESID 71 (A): CA 51.320 51.320 50.563 0.757 RESID 71 (A): CB 21.190 21.190 20.347 0.843 RESID 71 (A): H 9.009 9.009 9.265 -0.256 RESID 72 (V): N 127.330 127.330 126.234 1.096 RESID 72 (V): HA 5.163 5.163 5.072 0.091 RESID 72 (V): C 175.860 175.860 176.097 -0.237 RESID 72 (V): CA 61.880 61.880 61.976 -0.096 RESID 72 (V): CB 33.630 33.630 33.184 0.446 RESID 72 (V): H 9.082 9.082 8.556 0.526 RESID 73 (S): N 122.040 122.040 121.522 0.518 RESID 73 (S): HA 4.951 4.951 4.825 0.126 RESID 73 (S): C 173.460 173.460 172.456 1.004 RESID 73 (S): CA 57.220 57.220 57.121 0.099 RESID 73 (S): CB 66.700 66.700 66.552 0.148 RESID 73 (S): H 9.520 9.520 9.135 0.385 RESID 74 (N): N 119.030 119.030 118.817 0.213 RESID 74 (N): HA 5.005 5.005 5.001 0.004 RESID 74 (N): C 174.040 174.040 174.168 -0.128 RESID 74 (N): CA 54.590 54.590 53.203 1.387 RESID 74 (N): CB 39.580 39.580 40.065 -0.485 RESID 74 (N): H 8.713 8.713 8.501 0.212 RESID 75 (Y): N 124.580 124.580 121.160 3.420 RESID 75 (Y): HA 4.582 4.582 4.717 -0.135 RESID 75 (Y): C 173.570 173.570 173.403 0.167 RESID 75 (Y): CA 57.480 57.480 58.179 -0.699 RESID 75 (Y): CB 42.490 42.490 41.806 0.685 RESID 75 (Y): H 8.409 8.409 9.199 -0.790 RESID 76 (D): N 128.860 128.860 129.361 -0.501 RESID 76 (D): HA 5.093 5.093 5.152 -0.059 RESID 76 (D): C 174.750 174.750 174.355 0.395 RESID 76 (D): CA 53.420 53.420 53.264 0.156 RESID 76 (D): CB 41.880 41.880 42.391 -0.511 RESID 76 (D): H 8.057 8.057 8.314 -0.257 RESID 77 (S): N 117.800 117.800 121.566 -3.766 RESID 77 (S): HA 4.373 4.373 4.561 -0.188 RESID 77 (S): C 174.680 174.680 173.616 1.064 RESID 77 (S): CA 58.980 58.980 57.379 1.601 RESID 77 (S): CB 65.220 65.220 65.671 -0.451 RESID 77 (S): H 7.594 7.594 8.168 -0.574 RESID 78 (D): N 123.410 123.410 120.517 2.893 RESID 78 (D): HA 4.347 4.347 4.425 -0.078 RESID 78 (D): C 174.720 174.720 176.368 -1.648 RESID 78 (D): CA 55.970 55.970 55.398 0.572 RESID 78 (D): CB 40.190 40.190 40.685 -0.495 RESID 78 (D): H 9.089 9.089 8.867 0.222 RESID 79 (G): N 105.240 105.240 103.671 1.569 RESID 79 (G): C 173.930 173.930 173.389 0.541 RESID 79 (G): CA 45.420 45.420 45.218 0.202 RESID 79 (G): H 8.631 8.631 8.115 0.516 RESID 80 (Y): N 118.850 118.850 119.060 -0.210 RESID 80 (Y): HA 4.408 4.408 5.000 -0.592 RESID 80 (Y): C 175.200 175.200 174.768 0.432 RESID 80 (Y): CA 58.260 58.260 57.886 0.374 RESID 80 (Y): CB 40.730 40.730 41.196 -0.466 RESID 80 (Y): H 8.228 8.228 7.837 0.391 RESID 81 (V): N 114.830 114.830 115.021 -0.191 RESID 81 (V): HA 5.346 5.346 5.498 -0.152 RESID 81 (V): C 175.580 175.580 174.959 0.621 RESID 81 (V): CA 59.310 59.310 59.294 0.016 RESID 81 (V): CB 35.590 35.590 34.621 0.969 RESID 81 (V): H 9.058 9.058 9.012 0.046 RESID 82 (G): N 110.680 110.680 112.578 -1.898 RESID 82 (G): C 174.230 174.230 172.257 1.973 RESID 82 (G): CA 46.930 46.930 45.591 1.339 RESID 82 (G): H 8.439 8.439 9.226 -0.787 RESID 83 (S): N 122.560 122.560 114.693 7.867 RESID 83 (S): HA 5.473 5.473 5.417 0.056 RESID 83 (S): C 169.920 169.920 173.144 -3.224 RESID 83 (S): CA 58.130 58.130 56.438 1.692 RESID 83 (S): CB 67.720 67.720 66.427 1.293 RESID 83 (S): H 9.289 9.289 8.926 0.363 RESID 84 (Q): N 121.660 121.660 120.221 1.439 RESID 84 (Q): HA 5.439 5.439 5.527 -0.088 RESID 84 (Q): C 173.290 173.290 174.184 -0.894 RESID 84 (Q): CA 53.350 53.350 53.411 -0.061 RESID 84 (Q): CB 32.750 32.750 33.229 -0.479 RESID 84 (Q): H 9.227 9.227 9.393 -0.166 RESID 85 (A): N 125.650 125.650 125.943 -0.293 RESID 85 (A): HA 5.647 5.647 5.174 0.473 RESID 85 (A): C 175.950 175.950 175.087 0.863 RESID 85 (A): CA 50.070 50.070 50.639 -0.569 RESID 85 (A): CB 23.150 23.150 21.494 1.656 RESID 85 (A): H 9.565 9.565 9.190 0.375 RESID 86 (V): N 120.460 120.460 126.235 -5.775 RESID 86 (V): HA 4.892 4.892 4.850 0.042 RESID 86 (V): C 175.330 175.330 174.648 0.682 RESID 86 (V): CA 61.020 61.020 61.679 -0.659 RESID 86 (V): CB 34.580 34.580 33.080 1.500 RESID 86 (V): H 8.831 8.831 9.147 -0.316 RESID 87 (F): N 122.820 122.820 125.976 -3.156 RESID 87 (F): HA 6.118 6.118 5.852 0.266 RESID 87 (F): C 174.680 174.680 174.184 0.496 RESID 87 (F): CA 54.270 54.270 54.699 -0.429 RESID 87 (F): CB 42.700 42.700 43.139 -0.439 RESID 87 (F): H 8.367 8.367 9.202 -0.835 RESID 88 (S): N 114.380 114.380 116.141 -1.761 RESID 88 (S): HA 4.943 4.943 4.682 0.261 RESID 88 (S): C 172.100 172.100 173.308 -1.208 RESID 88 (S): CA 57.410 57.410 57.475 -0.065 RESID 88 (S): CB 66.090 66.090 66.672 -0.582 RESID 88 (S): H 8.317 8.317 8.871 -0.554 RESID 89 (D): N 120.080 120.080 119.281 0.799 RESID 89 (D): HA 4.026 4.026 4.340 -0.314 RESID 89 (D): C 175.650 175.650 175.382 0.268 RESID 89 (D): CA 56.040 56.040 55.591 0.449 RESID 89 (D): CB 38.980 38.980 40.674 -1.694 RESID 89 (D): H 8.373 8.373 8.569 -0.196 RESID 90 (L): N 120.920 120.920 116.260 4.660 RESID 90 (L): HA 4.327 4.327 4.869 -0.542 RESID 90 (L): C 177.990 177.990 177.133 0.857 RESID 90 (L): CA 55.910 55.910 53.953 1.957 RESID 90 (L): CB 42.610 42.610 44.661 -2.051 RESID 90 (L): H 9.440 9.440 8.068 1.372 RESID 91 (T): N 110.970 110.970 110.836 0.134 RESID 91 (T): HA 4.652 4.652 5.157 -0.505 RESID 91 (T): C 176.640 176.640 175.182 1.458 RESID 91 (T): CA 60.620 60.620 59.726 0.894 RESID 91 (T): CB 70.760 70.760 71.685 -0.925 RESID 91 (T): H 8.745 8.745 8.587 0.158 RESID 92 (F): N 119.220 119.220 122.117 -2.897 RESID 92 (F): HA 4.320 4.320 4.063 0.257 RESID 92 (F): C 178.830 178.830 176.951 1.879 RESID 92 (F): CA 58.200 58.200 61.492 -3.292 RESID 92 (F): CB 36.020 36.020 39.224 -3.204 RESID 92 (F): H 9.378 9.378 8.392 0.986 RESID 93 (A): N 118.700 118.700 120.364 -1.664 RESID 93 (A): HA 4.234 4.234 3.871 0.363 RESID 93 (A): C 179.900 179.900 178.757 1.143 RESID 93 (A): CA 54.270 54.270 54.584 -0.314 RESID 93 (A): CB 19.170 19.170 18.023 1.147 RESID 93 (A): H 8.036 8.036 8.595 -0.559 RESID 94 (E): N 118.280 118.280 117.513 0.767 RESID 94 (E): HA 3.966 3.966 3.952 0.014 RESID 94 (E): C 177.370 177.370 178.037 -0.667 RESID 94 (E): CA 58.000 58.000 56.934 1.066 RESID 94 (E): CB 30.250 30.250 29.234 1.016 RESID 94 (E): H 7.455 7.455 7.600 -0.145 RESID 95 (L): N 117.740 117.740 120.965 -3.225 RESID 95 (L): HA 3.840 3.840 3.854 -0.014 RESID 95 (L): C 177.290 177.290 175.931 1.359 RESID 95 (L): CA 59.900 59.900 59.805 0.095 RESID 95 (L): H 7.121 7.121 7.175 -0.054 RESID 96 (P): C 179.870 179.870 178.557 1.313 RESID 96 (P): CA 65.800 65.800 65.853 -0.053 RESID 96 (P): CB 31.600 31.600 31.263 0.337 RESID 97 (Q): N 114.090 114.090 116.715 -2.625 RESID 97 (Q): HA 4.187 4.187 4.032 0.155 RESID 97 (Q): C 177.900 177.900 179.157 -1.257 RESID 97 (Q): CA 57.670 57.670 58.706 -1.036 RESID 97 (Q): CB 29.000 29.000 28.374 0.626 RESID 97 (Q): H 7.787 7.787 7.887 -0.100 RESID 98 (L): N 119.820 119.820 115.566 4.254 RESID 98 (L): HA 3.915 3.915 4.773 -0.858 RESID 98 (L): C 178.030 178.030 177.547 0.483 RESID 98 (L): CA 57.670 57.670 56.673 0.997 RESID 98 (L): CB 42.440 42.440 41.164 1.276 RESID 98 (L): H 8.086 8.086 8.479 -0.393 RESID 99 (A): N 118.210 118.210 120.919 -2.709 RESID 99 (A): HA 3.807 3.807 4.091 -0.284 RESID 99 (A): C 177.090 177.090 179.050 -1.960 RESID 99 (A): CA 54.730 54.730 54.268 0.462 RESID 99 (A): CB 18.400 18.400 18.127 0.273 RESID 99 (A): H 7.349 7.349 7.699 -0.350 RESID 100 (N): N 112.410 112.410 117.764 -5.354 RESID 100 (N): HA 4.374 4.374 4.386 -0.012 RESID 100 (N): C 176.240 176.240 177.127 -0.887 RESID 100 (N): CA 54.270 54.270 56.429 -2.159 RESID 100 (N): CB 38.620 38.620 38.407 0.213 RESID 100 (N): H 7.443 7.443 7.581 -0.138 RESID 101 (M): N 115.650 115.650 117.806 -2.156 RESID 101 (M): HA 3.738 3.738 4.081 -0.343 RESID 101 (M): C 176.070 176.070 179.031 -2.961 RESID 101 (M): CA 59.510 59.510 58.542 0.968 RESID 101 (M): CB 35.170 35.170 32.330 2.840 RESID 101 (M): H 7.733 7.733 7.881 -0.148 RESID 102 (N): N 114.600 114.600 117.377 -2.777 RESID 102 (N): HA 4.832 4.832 4.411 0.421 RESID 102 (N): C 174.870 174.870 177.701 -2.831 RESID 102 (N): CA 53.610 53.610 56.210 -2.600 RESID 102 (N): CB 42.930 42.930 38.433 4.497 RESID 102 (N): H 7.189 7.189 7.922 -0.733 RESID 103 (S): C 175.690 175.690 176.269 -0.579 RESID 103 (S): CA 61.540 61.540 61.281 0.259 RESID 103 (S): CB 63.350 63.350 63.210 0.140 RESID 104 (D): N 121.490 121.490 121.816 -0.326 RESID 104 (D): HA 4.750 4.750 4.512 0.238 RESID 104 (D): C 176.290 176.290 176.850 -0.560 RESID 104 (D): CA 56.560 56.560 55.831 0.729 RESID 104 (D): CB 41.330 41.330 40.963 0.367 RESID 104 (D): H 8.761 8.761 7.862 0.899 RESID 105 (A): N 121.330 121.330 118.887 2.443 RESID 105 (A): HA 4.352 4.352 4.579 -0.227 RESID 105 (A): C 175.950 175.950 177.399 -1.449 RESID 105 (A): CA 51.970 51.970 52.476 -0.506 RESID 105 (A): CB 18.890 18.890 20.108 -1.218 RESID 105 (A): H 7.847 7.847 7.578 0.269 RESID 106 (A): N 120.580 120.580 120.280 0.300 RESID 106 (A): HA 4.117 4.117 4.642 -0.525 RESID 106 (A): C 178.440 178.440 177.658 0.782 RESID 106 (A): CA 54.460 54.460 52.255 2.205 RESID 106 (A): CB 19.200 19.200 21.005 -1.805 RESID 106 (A): H 7.183 7.183 7.473 -0.290 RESID 107 (G): N 106.130 106.130 106.854 -0.724 RESID 107 (G): C 174.310 174.310 173.255 1.055 RESID 107 (G): CA 45.750 45.750 45.129 0.621 RESID 107 (G): H 8.554 8.554 8.287 0.267 RESID 108 (V): N 121.330 121.330 115.069 6.261 RESID 108 (V): HA 4.525 4.525 4.859 -0.334 RESID 108 (V): C 174.360 174.360 173.920 0.440 RESID 108 (V): CA 61.740 61.740 58.845 2.895 RESID 108 (V): CB 32.950 32.950 33.378 -0.428 RESID 108 (V): H 7.806 7.806 7.371 0.435 RESID 109 (N): N 124.120 124.120 121.970 2.150 RESID 109 (N): HA 4.991 4.991 5.082 -0.091 RESID 109 (N): C 172.880 172.880 173.324 -0.444 RESID 109 (N): CA 52.830 52.830 52.048 0.782 RESID 109 (N): CB 42.690 42.690 40.997 1.693 RESID 109 (N): H 8.617 8.617 8.726 -0.109 RESID 110 (L): N 124.250 124.250 126.067 -1.817 RESID 110 (L): HA 4.768 4.768 4.885 -0.117 RESID 110 (L): C 173.470 173.470 175.900 -2.430 RESID 110 (L): CA 54.990 54.990 54.007 0.983 RESID 110 (L): CB 45.600 45.600 45.183 0.417 RESID 110 (L): H 7.885 7.885 8.600 -0.715 RESID 111 (S): N 116.380 116.380 118.538 -2.158 RESID 111 (S): HA 4.711 4.711 4.783 -0.072 RESID 111 (S): C 172.350 172.350 172.668 -0.318 RESID 111 (S): CA 56.890 56.890 56.972 -0.082 RESID 111 (S): CB 66.410 66.410 64.124 2.286 RESID 111 (S): H 8.681 8.681 9.142 -0.461 RESID 112 (L): N 125.080 125.080 121.990 3.090 RESID 112 (L): HA 5.078 5.078 5.397 -0.319 RESID 112 (L): C 174.950 174.950 175.592 -0.642 RESID 112 (L): CA 53.480 53.480 53.666 -0.186 RESID 112 (L): CB 46.060 46.060 45.527 0.533 RESID 112 (L): H 8.482 8.482 8.485 -0.003 RESID 113 (R): N 119.310 119.310 119.263 0.047 RESID 113 (R): HA 4.835 4.835 4.779 0.056 RESID 113 (R): C 173.170 173.170 174.410 -1.240 RESID 113 (R): CA 54.530 54.530 54.857 -0.327 RESID 113 (R): CB 34.090 34.090 35.385 -1.295 RESID 113 (R): H 8.471 8.471 9.271 -0.800 RESID 114 (R): N 122.950 122.950 121.321 1.629 RESID 114 (R): HA 5.274 5.274 4.437 0.837 RESID 114 (R): C 175.810 175.810 175.982 -0.172 RESID 114 (R): CA 54.660 54.660 55.449 -0.789 RESID 114 (R): CB 32.870 32.870 30.905 1.965 RESID 114 (R): H 8.976 8.976 8.717 0.259 RESID 115 (N): N 126.960 126.960 124.772 2.188 RESID 115 (N): HA 4.912 4.912 4.857 0.055 RESID 115 (N): C 175.230 175.230 175.096 0.134 RESID 115 (N): CA 51.910 51.910 51.403 0.507 RESID 115 (N): CB 39.970 39.970 39.027 0.943 RESID 115 (N): H 9.446 9.446 8.780 0.666 RESID 116 (G): N 116.850 116.850 114.263 2.587 RESID 116 (G): H 9.171 9.171 8.309 0.862 RESID 117 (N): N 125.360 125.360 121.832 3.528 RESID 117 (N): HA 4.425 4.425 5.074 -0.649 RESID 117 (N): C 172.050 172.050 175.281 -3.231 RESID 117 (N): CA 53.090 53.090 54.322 -1.232 RESID 117 (N): CB 38.690 38.690 39.016 -0.326 RESID 117 (N): H 8.802 8.802 8.505 0.297 RESID 118 (I): N 118.420 118.420 114.299 4.121 RESID 118 (I): HA 4.613 4.613 4.668 -0.055 RESID 118 (I): C 174.560 174.560 173.693 0.867 RESID 118 (I): CA 60.160 60.160 59.691 0.469 RESID 118 (I): CB 40.180 40.180 40.755 -0.575 RESID 118 (I): H 7.661 7.661 7.729 -0.068 RESID 119 (V): N 127.270 127.270 124.619 2.651 RESID 119 (V): HA 4.778 4.778 4.479 0.299 RESID 119 (V): C 174.400 174.400 175.133 -0.733 RESID 119 (V): CA 62.130 62.130 61.210 0.920 RESID 119 (V): CB 34.290 34.290 33.682 0.608 RESID 119 (V): H 8.921 8.921 8.935 -0.014 RESID 120 (I): N 125.190 125.190 122.218 2.972 RESID 120 (I): HA 4.642 4.642 4.826 -0.184 RESID 120 (I): C 174.760 174.760 173.768 0.992 RESID 120 (I): CA 61.080 61.080 59.433 1.647 RESID 120 (I): CB 42.340 42.340 40.389 1.952 RESID 120 (I): H 8.966 8.966 8.983 -0.017 RESID 121 (L): N 130.790 130.790 127.331 3.459 RESID 121 (L): HA 5.255 5.255 5.153 0.102 RESID 121 (L): C 175.620 175.620 174.515 1.105 RESID 121 (L): CA 53.870 53.870 53.511 0.359 RESID 121 (L): CB 45.380 45.380 45.529 -0.149 RESID 121 (L): H 9.469 9.469 8.943 0.526 RESID 122 (E): N 127.240 127.240 123.554 3.686 RESID 122 (E): HA 5.065 5.065 5.399 -0.334 RESID 122 (E): C 175.150 175.150 174.799 0.351 RESID 122 (E): CA 55.380 55.380 53.990 1.390 RESID 122 (E): CB 33.820 33.820 33.877 -0.057 RESID 122 (E): H 8.737 8.737 9.352 -0.615 RESID 123 (G): N 110.660 110.660 108.373 2.287 RESID 123 (G): C 172.210 172.210 171.932 0.278 RESID 123 (G): CA 45.360 45.360 45.381 -0.021 RESID 123 (G): H 8.926 8.926 8.897 0.029 RESID 124 (R): N 122.760 122.760 119.594 3.166 RESID 124 (R): HA 4.971 4.971 5.145 -0.174 RESID 124 (R): C 173.450 173.450 173.992 -0.542 RESID 124 (R): CA 55.640 55.640 54.816 0.824 RESID 124 (R): CB 34.020 34.020 35.264 -1.244 RESID 124 (R): H 8.960 8.960 9.080 -0.120 RESID 125 (A): N 125.310 125.310 126.588 -1.278 RESID 125 (A): HA 4.802 4.802 4.586 0.216 RESID 125 (A): C 174.180 174.180 174.963 -0.783 RESID 125 (A): CA 51.060 51.060 50.627 0.433 RESID 125 (A): CB 22.120 22.120 20.454 1.666 RESID 125 (A): H 8.798 8.798 9.168 -0.370 RESID 126 (D): N 122.090 122.090 125.608 -3.518 RESID 126 (D): HA 4.685 4.685 4.938 -0.253 RESID 126 (D): C 175.550 175.550 175.762 -0.212 RESID 126 (D): CA 53.550 53.550 53.040 0.510 RESID 126 (D): CB 40.850 40.850 41.351 -0.501 RESID 126 (D): H 8.538 8.538 8.339 0.199 RESID 127 (L): N 126.040 126.040 120.575 5.465 RESID 127 (L): HA 4.715 4.715 5.105 -0.390 RESID 127 (L): C 179.010 179.010 176.960 2.050 RESID 127 (L): CA 54.920 54.920 53.831 1.089 RESID 127 (L): CB 40.180 40.180 41.859 -1.679 RESID 127 (L): H 7.633 7.633 7.591 0.042 RESID 128 (T): N 117.300 117.300 117.792 -0.492 RESID 128 (T): HA 3.431 3.431 4.222 -0.791 RESID 128 (T): C 176.060 176.060 176.369 -0.309 RESID 128 (T): CA 66.910 66.910 66.550 0.360 RESID 128 (T): CB 69.320 69.320 68.445 0.874 RESID 128 (T): H 8.946 8.946 7.924 1.022 RESID 129 (S): N 114.130 114.130 116.321 -2.191 RESID 129 (S): HA 4.438 4.438 4.334 0.104 RESID 129 (S): C 173.830 173.830 174.754 -0.924 RESID 129 (S): CA 58.980 58.980 59.647 -0.667 RESID 129 (S): CB 63.840 63.840 62.597 1.243 RESID 129 (S): H 8.562 8.562 8.021 0.541 RESID 130 (V): N 122.310 122.310 119.018 3.292 RESID 130 (V): HA 4.022 4.022 3.581 0.441 RESID 130 (V): C 175.000 175.000 176.688 -1.688 RESID 130 (V): CA 62.590 62.590 65.796 -3.206 RESID 130 (V): CB 31.930 31.930 30.547 1.383 RESID 130 (V): H 7.425 7.425 8.223 -0.798 RESID 133 (P): C 177.250 177.250 177.068 0.182 RESID 133 (P): CA 64.420 64.420 64.898 -0.478 RESID 133 (P): CB 32.260 32.260 32.018 0.242 RESID 134 (D): N 117.360 117.360 116.418 0.942 RESID 134 (D): HA 4.846 4.846 4.715 0.131 RESID 134 (D): C 175.760 175.760 175.831 -0.071 RESID 134 (D): CA 53.940 53.940 52.806 1.134 RESID 134 (D): CB 41.870 41.870 41.201 0.669 RESID 134 (D): H 8.348 8.348 8.130 0.218 RESID 135 (A): N 123.540 123.540 123.096 0.444 RESID 135 (A): HA 4.283 4.283 4.466 -0.183 RESID 135 (A): C 176.200 176.200 176.170 0.030 RESID 135 (A): CA 54.270 54.270 52.661 1.609 RESID 135 (A): CB 19.890 19.890 19.749 0.141 RESID 135 (A): H 7.338 7.338 7.327 0.011 RESID 136 (D): N 124.730 124.730 122.649 2.081 RESID 136 (D): HA 4.669 4.669 5.038 -0.369 RESID 136 (D): C 173.480 173.480 174.733 -1.253 RESID 136 (D): CA 53.220 53.220 53.286 -0.066 RESID 136 (D): CB 42.540 42.540 44.293 -1.753 RESID 136 (D): H 8.066 8.066 8.686 -0.620 RESID 137 (V): N 125.150 125.150 126.043 -0.893 RESID 137 (V): HA 5.207 5.207 4.850 0.357 RESID 137 (V): C 174.550 174.550 174.444 0.106 RESID 137 (V): CA 61.020 61.020 61.138 -0.118 RESID 137 (V): CB 33.350 33.350 34.491 -1.141 RESID 137 (V): H 8.764 8.764 8.810 -0.046 RESID 138 (E): N 126.880 126.880 126.906 -0.026 RESID 138 (E): HA 5.424 5.424 5.195 0.229 RESID 138 (E): C 173.470 173.470 174.559 -1.089 RESID 138 (E): CA 55.250 55.250 54.775 0.475 RESID 138 (E): CB 36.250 36.250 33.070 3.180 RESID 138 (E): H 8.521 8.521 9.293 -0.772 RESID 139 (L): N 126.920 126.920 128.282 -1.362 RESID 139 (L): HA 5.597 5.597 5.377 0.220 RESID 139 (L): C 174.620 174.620 175.141 -0.521 RESID 139 (L): CA 53.480 53.480 53.346 0.134 RESID 139 (L): CB 46.330 46.330 45.182 1.148 RESID 139 (L): H 8.917 8.917 9.153 -0.236 RESID 140 (T): N 124.170 124.170 124.096 0.074 RESID 140 (T): HA 5.452 5.452 5.138 0.314 RESID 140 (T): C 173.350 173.350 173.238 0.112 RESID 140 (T): CA 62.520 62.520 61.910 0.610 RESID 140 (T): CB 71.080 71.080 70.433 0.647 RESID 140 (T): H 9.026 9.026 9.432 -0.406 RESID 141 (V): N 126.100 126.100 126.999 -0.899 RESID 141 (V): HA 4.803 4.803 5.446 -0.643 RESID 141 (V): C 172.450 172.450 173.877 -1.427 RESID 141 (V): CA 61.150 61.150 60.290 0.860 RESID 141 (V): CB 35.100 35.100 34.968 0.133 RESID 141 (V): H 9.670 9.670 9.388 0.282 RESID 142 (A): N 129.650 129.650 129.878 -0.228 RESID 142 (A): HA 5.301 5.301 4.927 0.374 RESID 142 (A): C 175.870 175.870 175.380 0.490 RESID 142 (A): CA 50.470 50.470 49.758 0.712 RESID 142 (A): CB 21.710 21.710 22.095 -0.385 RESID 142 (A): H 8.770 8.770 9.139 -0.369 RESID 143 (F): N 120.760 120.760 117.834 2.926 RESID 143 (F): HA 4.665 4.665 5.579 -0.914 RESID 143 (F): C 174.760 174.760 173.769 0.991 RESID 143 (F): CA 56.490 56.490 54.257 2.233 RESID 143 (F): CB 41.260 41.260 41.468 -0.208 RESID 143 (F): H 9.313 9.313 8.635 0.678 RESID 144 (P): HA 4.607 4.607 4.465 0.142 RESID 144 (P): C 174.230 174.230 175.506 -1.276 RESID 144 (P): CA 63.440 63.440 63.443 -0.003 RESID 144 (P): CB 30.500 30.500 29.508 0.992 RESID 145 (A): N 119.630 119.630 122.404 -2.774 RESID 145 (A): HA 4.407 4.407 4.721 -0.314 RESID 145 (A): C 174.040 174.040 175.293 -1.253 RESID 145 (A): CA 50.400 50.400 51.095 -0.695 RESID 145 (A): CB 23.810 23.810 21.044 2.766 RESID 145 (A): H 7.234 7.234 8.453 -1.219 RESID 146 (A): N 117.290 117.290 121.060 -3.770 RESID 146 (A): HA 3.677 3.677 4.904 -1.227 RESID 146 (A): C 177.360 177.360 174.885 2.475 RESID 146 (A): CA 53.220 53.220 52.404 0.816 RESID 146 (A): CB 18.670 18.670 21.598 -2.928 RESID 146 (A): H 8.190 8.190 8.080 0.110 RESID 147 (V): N 120.660 120.660 121.937 -1.277 RESID 147 (V): HA 3.971 3.971 4.224 -0.253 RESID 147 (V): C 177.840 177.840 175.782 2.058 RESID 147 (V): CA 62.520 62.520 61.745 0.775 RESID 147 (V): CB 32.600 32.600 33.437 -0.837 RESID 147 (V): H 8.153 8.153 9.003 -0.850 RESID 148 (T): N 121.820 121.820 123.369 -1.549 RESID 148 (T): HA 4.250 4.250 4.405 -0.155 RESID 148 (T): C 175.570 175.570 174.698 0.872 RESID 148 (T): CA 63.110 63.110 63.349 -0.239 RESID 148 (T): CB 68.780 68.780 69.531 -0.751 RESID 148 (T): H 9.060 9.060 8.698 0.362 RESID 149 (S): N 114.900 114.900 115.898 -0.998 RESID 149 (S): HA 4.604 4.604 4.818 -0.214 RESID 149 (S): C 172.740 172.740 172.090 0.650 RESID 149 (S): CA 57.670 57.670 58.234 -0.565 RESID 149 (S): CB 65.060 65.060 66.077 -1.017 RESID 149 (S): H 7.277 7.277 7.717 -0.440 RESID 150 (T): N 117.480 117.480 116.723 0.757 RESID 150 (T): HA 5.180 5.180 4.714 0.466 RESID 150 (T): C 171.280 171.280 173.118 -1.838 RESID 150 (T): CA 60.880 60.880 60.123 0.757 RESID 150 (T): CB 68.780 68.780 70.444 -1.664 RESID 150 (T): H 8.391 8.391 8.315 0.076 RESID 151 (N): N 122.630 122.630 123.599 -0.969 RESID 151 (N): HA 5.208 5.208 5.093 0.115 RESID 151 (N): C 176.840 176.840 174.125 2.715 RESID 151 (N): CA 52.370 52.370 52.140 0.230 RESID 151 (N): CB 38.760 38.760 39.725 -0.965 RESID 151 (N): H 8.258 8.258 9.031 -0.773 RESID 152 (G): N 112.460 112.460 111.533 0.927 RESID 152 (G): C 171.530 171.530 172.297 -0.767 RESID 152 (G): CA 42.610 42.610 45.478 -2.868 RESID 152 (G): H 8.936 8.936 8.197 0.739 RESID 153 (D): N 118.450 118.450 123.972 -5.522 RESID 153 (D): HA 4.641 4.641 4.889 -0.248 RESID 153 (D): C 175.820 175.820 175.169 0.651 RESID 153 (D): CA 53.480 53.480 52.656 0.824 RESID 153 (D): CB 41.800 41.800 42.025 -0.225 RESID 153 (D): H 8.152 8.152 7.990 0.162 RESID 154 (R): N 125.660 125.660 124.146 1.514 RESID 154 (R): HA 4.671 4.671 4.242 0.429 RESID 154 (R): C 176.270 176.270 175.467 0.803 RESID 154 (R): CA 55.970 55.970 56.271 -0.301 RESID 154 (R): CB 29.290 29.290 29.822 -0.531 RESID 154 (R): H 8.461 8.461 8.531 -0.070 RESID 155 (I): N 126.290 126.290 125.832 0.458 RESID 155 (I): HA 4.029 4.029 3.978 0.051 RESID 155 (I): C 176.730 176.730 176.797 -0.067 RESID 155 (I): CA 63.310 63.310 63.340 -0.029 RESID 155 (I): CB 37.940 37.940 38.719 -0.779 RESID 155 (I): H 8.199 8.199 8.459 -0.260 RESID 156 (E): N 119.650 119.650 117.500 2.150 RESID 156 (E): HA 4.663 4.663 4.648 0.015 RESID 156 (E): C 174.910 174.910 174.910 0.000 RESID 156 (E): CA 54.460 54.460 53.117 1.343 RESID 156 (E): CB 31.790 31.790 31.063 0.727 RESID 156 (E): H 8.380 8.380 8.034 0.346 RESID 157 (P): HA 4.120 4.120 4.255 -0.135 RESID 157 (P): C 177.710 177.710 176.528 1.182 RESID 157 (P): CA 66.910 66.910 65.196 1.714 RESID 157 (P): CB 31.380 31.380 32.089 -0.709 RESID 158 (E): N 112.170 112.170 113.639 -1.469 RESID 158 (E): HA 4.541 4.541 4.620 -0.079 RESID 158 (E): C 174.890 174.890 174.431 0.459 RESID 158 (E): CA 57.080 57.080 55.757 1.323 RESID 158 (E): CB 30.370 30.370 29.794 0.576 RESID 158 (E): H 8.514 8.514 8.814 -0.300 RESID 159 (V): N 118.090 118.090 119.559 -1.469 RESID 159 (V): HA 5.244 5.244 4.619 0.625 RESID 159 (V): C 174.260 174.260 173.969 0.291 RESID 159 (V): CA 61.870 61.870 60.745 1.125 RESID 159 (V): CB 35.240 35.240 34.272 0.968 RESID 159 (V): H 7.489 7.489 7.293 0.196 RESID 160 (V): N 124.000 124.000 127.077 -3.077 RESID 160 (V): HA 4.897 4.897 4.458 0.439 RESID 160 (V): C 172.900 172.900 173.393 -0.493 RESID 160 (V): CA 59.050 59.050 60.625 -1.575 RESID 160 (V): CB 35.040 35.040 35.763 -0.723 RESID 160 (V): H 9.061 9.061 8.921 0.140 RESID 161 (Q): N 124.850 124.850 121.390 3.460 RESID 161 (Q): HA 5.669 5.669 5.352 0.317 RESID 161 (Q): C 174.090 174.090 173.613 0.477 RESID 161 (Q): CA 53.870 53.870 53.844 0.026 RESID 161 (Q): CB 36.590 36.590 33.533 3.057 RESID 161 (Q): H 8.729 8.729 8.679 0.050 RESID 162 (W): N 125.290 125.290 123.885 1.405 RESID 162 (W): HA 4.932 4.932 5.050 -0.118 RESID 162 (W): C 174.970 174.970 175.459 -0.489 RESID 162 (W): CA 58.980 58.980 55.917 3.063 RESID 162 (W): CB 33.210 33.210 32.540 0.670 RESID 162 (W): H 9.737 9.737 9.521 0.216 RESID 163 (K): N 124.450 124.450 124.309 0.141 RESID 163 (K): HA 4.949 4.949 4.803 0.146 RESID 163 (K): C 176.600 176.600 175.528 1.072 RESID 163 (K): CA 55.380 55.380 55.838 -0.458 RESID 163 (K): CB 32.200 32.200 32.795 -0.595 RESID 163 (K): H 8.607 8.607 8.862 -0.255 RESID 164 (L): N 126.720 126.720 128.235 -1.515 RESID 164 (L): HA 4.412 4.412 4.634 -0.222 RESID 164 (L): C 176.240 176.240 175.562 0.678 RESID 164 (L): CA 55.710 55.710 54.120 1.590 RESID 164 (L): CB 42.070 42.070 43.248 -1.178 RESID 164 (L): H 8.421 8.421 9.149 -0.728 RESID 165 (K): N 124.100 124.100 124.384 -0.284 RESID 165 (K): HA 4.567 4.567 4.919 -0.352 RESID 165 (K): C 174.700 174.700 174.544 0.156 RESID 165 (K): CA 54.140 54.140 52.093 2.047 RESID 165 (K): CB 33.070 33.070 33.692 -0.622 RESID 165 (K): H 8.478 8.478 8.558 -0.080 RESID 166 (P): HA 4.308 4.308 4.402 -0.094 RESID 166 (P): C 176.680 176.680 178.028 -1.348 RESID 166 (P): CA 63.570 63.570 63.166 0.404 RESID 166 (P): CB 32.940 32.940 32.107 0.833 RESID 167 (G): N 108.330 108.330 109.885 -1.555 RESID 167 (G): C 173.420 173.420 173.638 -0.218 RESID 167 (G): CA 46.210 46.210 45.665 0.545 RESID 167 (G): H 7.569 7.569 8.803 -1.234 RESID 168 (V): N 109.980 109.980 116.185 -6.205 RESID 168 (V): HA 4.788 4.788 4.519 0.269 RESID 168 (V): C 176.480 176.480 174.616 1.864 RESID 168 (V): CA 59.050 59.050 59.806 -0.756 RESID 168 (V): CB 37.200 37.200 34.108 3.092 RESID 168 (V): H 6.866 6.866 7.032 -0.166 RESID 169 (V): N 125.260 125.260 123.649 1.611 RESID 169 (V): HA 4.753 4.753 4.289 0.464 RESID 169 (V): C 176.760 176.760 175.141 1.619 RESID 169 (V): CA 62.650 62.650 61.333 1.317 RESID 169 (V): CB 32.150 32.150 32.465 -0.315 RESID 169 (V): H 8.860 8.860 8.287 0.573 RESID 170 (S): N 124.570 124.570 124.307 0.263 RESID 170 (S): HA 4.986 4.986 4.918 0.068 RESID 170 (S): C 172.580 172.580 173.419 -0.839 RESID 170 (S): CA 59.120 59.120 56.564 2.556 RESID 170 (S): CB 66.220 66.220 64.568 1.652 RESID 170 (S): H 8.861 8.861 8.634 0.227 RESID 171 (T): N 114.410 114.410 118.630 -4.220 RESID 171 (T): HA 4.854 4.854 4.720 0.134 RESID 171 (T): C 174.240 174.240 173.585 0.655 RESID 171 (T): CA 60.820 60.820 60.938 -0.118 RESID 171 (T): CB 71.260 71.260 70.157 1.103 RESID 171 (T): H 8.426 8.426 8.682 -0.256 RESID 172 (M): N 123.120 123.120 127.541 -4.421 RESID 172 (M): HA 4.641 4.641 4.726 -0.085 RESID 172 (M): C 174.230 174.230 173.498 0.732 RESID 172 (M): CA 55.380 55.380 54.561 0.819 RESID 172 (M): CB 35.690 35.690 35.160 0.530 RESID 172 (M): H 8.340 8.340 9.030 -0.690 RESID 173 (S): N 116.190 116.190 121.371 -5.181 RESID 173 (S): HA 5.369 5.369 5.340 0.029 RESID 173 (S): C 174.750 174.750 172.556 2.194 RESID 173 (S): CA 56.890 56.890 57.017 -0.127 RESID 173 (S): CB 65.960 65.960 66.239 -0.279 RESID 173 (S): H 8.587 8.587 8.700 -0.113 RESID 174 (A): N 127.330 127.330 127.587 -0.257 RESID 174 (A): HA 5.387 5.387 5.161 0.226 RESID 174 (A): C 174.260 174.260 174.917 -0.657 RESID 174 (A): CA 52.700 52.700 52.084 0.616 RESID 174 (A): CB 23.370 23.370 22.573 0.797 RESID 174 (A): H 9.026 9.026 9.112 -0.086 RESID 175 (Q): N 117.210 117.210 122.583 -5.373 RESID 175 (Q): HA 5.610 5.610 5.582 0.028 RESID 175 (Q): C 173.590 173.590 174.194 -0.604 RESID 175 (Q): CA 54.400 54.400 54.080 0.320 RESID 175 (Q): CB 33.200 33.200 32.795 0.405 RESID 175 (Q): H 8.379 8.379 9.103 -0.724 RESID 176 (A): N 122.060 122.060 124.740 -2.680 RESID 176 (A): HA 4.656 4.656 4.642 0.014 RESID 176 (A): C 174.200 174.200 174.728 -0.528 RESID 176 (A): CA 51.710 51.710 51.010 0.700 RESID 176 (A): CB 24.360 24.360 22.774 1.586 RESID 176 (A): H 8.749 8.749 9.058 -0.309 RESID 177 (R): N 119.960 119.960 120.133 -0.173 RESID 177 (R): HA 5.534 5.534 4.537 0.997 RESID 177 (R): C 176.370 176.370 174.922 1.448 RESID 177 (R): CA 54.660 54.660 55.749 -1.089 RESID 177 (R): CB 32.610 32.610 31.269 1.341 RESID 177 (R): H 7.795 7.795 8.127 -0.332 RESID 178 (Y): N 121.900 121.900 121.929 -0.029 RESID 178 (Y): HA 4.692 4.692 4.770 -0.078 RESID 178 (Y): C 173.740 173.740 175.209 -1.469 RESID 178 (Y): CA 58.260 58.260 56.365 1.895 RESID 178 (Y): CB 37.850 37.850 42.706 -4.856 RESID 178 (Y): H 8.574 8.574 9.088 -0.514 RESID 179 (T): N 116.560 116.560 119.666 -3.106 RESID 179 (T): HA 3.723 3.723 4.326 -0.603 RESID 179 (T): C 173.170 173.170 174.353 -1.183 RESID 179 (T): CA 63.770 63.770 62.872 0.898 RESID 179 (T): CB 70.610 70.610 69.091 1.519 RESID 179 (T): H 8.254 8.254 8.821 -0.567 RESID 180 (D): N 125.790 125.790 128.678 -2.888 RESID 180 (D): HA 4.296 4.296 4.518 -0.222 RESID 180 (D): C 175.690 175.690 175.939 -0.249 RESID 180 (D): CA 51.910 51.910 53.734 -1.824 RESID 180 (D): CB 41.980 41.980 41.050 0.930 RESID 180 (D): H 8.175 8.175 8.543 -0.368 RESID 181 (P): HA 4.337 4.337 4.338 -0.001 RESID 181 (P): C 177.880 177.880 176.874 1.006 RESID 181 (P): CA 64.490 64.490 64.100 0.390 RESID 181 (P): CB 32.220 32.220 32.065 0.156 RESID 182 (N): N 117.380 117.380 114.359 3.021 RESID 182 (N): HA 4.651 4.651 4.634 0.017 RESID 182 (N): C 175.950 175.950 174.612 1.338 RESID 182 (N): CA 54.590 54.590 53.571 1.019 RESID 182 (N): CB 39.030 39.030 37.985 1.045 RESID 182 (N): H 8.539 8.539 8.166 0.373 RESID 183 (T): N 112.320 112.320 108.249 4.071 RESID 183 (T): HA 4.313 4.313 3.889 0.424 RESID 183 (T): C 174.800 174.800 173.223 1.577 RESID 183 (T): CA 62.520 62.520 62.619 -0.099 RESID 183 (T): CB 70.020 70.020 67.867 2.153 RESID 183 (T): H 7.733 7.733 7.785 -0.052 RESID 184 (R): N 123.680 123.680 124.009 -0.329 RESID 184 (R): HA 4.378 4.378 4.591 -0.213 RESID 184 (R): H 7.902 7.902 8.459 -0.557 N HA C CA CB H RESID 17 (E): -0.900 -0.221 0.371 1.674 0.693 0.085 RESID 18 (N): -3.747 -0.027 0.114 1.008 -0.275 0.098 RESID 19 (L): -1.473 0.022 0.454 0.882 0.969 -0.164 RESID 20 (Y): -3.526 0.369 0.007 -1.177 0.275 -0.246 RESID 21 (F): 3.062 0.281 0.275 -0.088 1.696 -0.125 RESID 22 (Q): -1.488 -0.059 0.060 -0.075 1.351 -0.415 RESID 23 (G): -5.359 ----- 1.017 -0.365 ----- -0.476 RESID 26 (L): ----- -0.314 0.392 1.741 0.559 ----- RESID 27 (R): 3.908 -0.289 -0.577 0.564 0.089 -0.195 RESID 28 (V): -1.353 0.250 0.652 -0.460 0.888 0.275 RESID 29 (R): -1.905 0.284 0.020 -0.300 2.370 -0.203 RESID 30 (A): -3.395 0.163 -0.258 0.155 0.640 -0.419 RESID 31 (S): -0.164 -0.276 0.339 -0.656 -0.304 -0.178 RESID 32 (I): -0.499 0.498 0.906 -0.009 -0.356 -0.439 RESID 33 (T): 1.990 -0.530 -0.346 0.228 0.055 0.542 RESID 34 (I): 0.052 -0.306 1.168 1.736 -0.021 -0.350 RESID 35 (S): -0.299 0.012 0.248 0.046 2.282 0.427 RESID 36 (P): ----- ----- -1.131 0.192 0.038 ----- RESID 37 (D): -3.104 0.174 -2.516 -1.134 -0.246 -0.565 RESID 38 (D): -1.046 -0.161 -1.368 0.329 -3.498 0.395 RESID 39 (L): -1.152 -0.246 3.113 -0.562 0.513 -0.142 RESID 40 (V): -2.218 0.049 -0.002 0.811 -0.419 0.886 RESID 41 (S): 2.614 0.230 -1.145 -0.237 0.657 -0.283 RESID 42 (G): 1.617 ----- 0.097 1.729 ----- -0.487 RESID 43 (E): -0.686 0.162 0.458 -0.332 0.910 -0.180 RESID 44 (I): -1.125 0.316 -0.114 -0.374 2.648 0.184 RESID 45 (I): -1.790 -0.300 0.079 1.212 2.043 -0.161 RESID 46 (A): -2.311 0.202 -1.806 0.738 0.511 -0.547 RESID 47 (A): -1.915 0.296 -1.470 1.196 2.304 0.067 RESID 48 (A): -4.509 0.336 -2.344 1.421 1.022 0.185 RESID 53 (S): ----- ----- -0.350 1.134 0.224 ----- RESID 54 (K): 2.297 -0.055 -0.017 -0.026 -0.338 0.018 RESID 55 (D): -0.208 -0.141 -0.019 0.594 0.935 -0.114 RESID 56 (T): -2.229 -0.048 1.677 0.191 -0.369 0.418 RESID 57 (G): 0.364 ----- -0.515 1.014 ----- 0.978 RESID 58 (P): ----- -0.071 -1.048 0.522 0.421 ----- RESID 59 (A): 0.066 0.043 0.529 -0.507 1.990 0.342 RESID 60 (L): -2.415 0.355 -1.555 -0.857 -0.233 -0.106 RESID 61 (D): -7.726 -0.126 1.443 0.214 0.517 -1.002 RESID 62 (G): -1.310 ----- 0.446 0.295 ----- 1.124 RESID 63 (D): -1.067 -0.075 0.314 1.470 1.074 0.125 RESID 64 (V): -7.247 -0.140 0.773 -0.377 1.840 0.287 RESID 65 (P): ----- 0.084 ----- ----- ----- ----- RESID 66 (F): -0.573 0.284 ----- ----- ----- -1.810 RESID 67 (S): -1.112 0.096 -0.939 1.753 ----- -0.330 RESID 68 (Q): 0.473 0.154 0.271 0.046 -0.791 0.837 RESID 69 (K): 1.537 0.056 0.290 1.530 -0.287 0.284 RESID 70 (V): -2.099 0.192 -0.410 1.042 1.716 -0.028 RESID 71 (A): -3.699 0.129 1.036 0.757 0.843 -0.256 RESID 72 (V): 1.096 0.091 -0.237 -0.096 0.446 0.526 RESID 73 (S): 0.518 0.126 1.004 0.099 0.148 0.385 RESID 74 (N): 0.213 0.004 -0.128 1.387 -0.485 0.212 RESID 75 (Y): 3.420 -0.135 0.167 -0.699 0.685 -0.790 RESID 76 (D): -0.501 -0.059 0.395 0.156 -0.511 -0.257 RESID 77 (S): -3.766 -0.188 1.064 1.601 -0.451 -0.574 RESID 78 (D): 2.893 -0.078 -1.648 0.572 -0.495 0.222 RESID 79 (G): 1.569 ----- 0.541 0.202 ----- 0.516 RESID 80 (Y): -0.210 -0.592 0.432 0.374 -0.466 0.391 RESID 81 (V): -0.191 -0.152 0.621 0.016 0.969 0.046 RESID 82 (G): -1.898 ----- 1.973 1.339 ----- -0.787 RESID 83 (S): 7.867 0.056 -3.224 1.692 1.293 0.363 RESID 84 (Q): 1.439 -0.088 -0.894 -0.061 -0.479 -0.166 RESID 85 (A): -0.293 0.473 0.863 -0.569 1.656 0.375 RESID 86 (V): -5.775 0.042 0.682 -0.659 1.500 -0.316 RESID 87 (F): -3.156 0.266 0.496 -0.429 -0.439 -0.835 RESID 88 (S): -1.761 0.261 -1.208 -0.065 -0.582 -0.554 RESID 89 (D): 0.799 -0.314 0.268 0.449 -1.694 -0.196 RESID 90 (L): 4.660 -0.542 0.857 1.957 -2.051 1.372 RESID 91 (T): 0.134 -0.505 1.458 0.894 -0.925 0.158 RESID 92 (F): -2.897 0.257 1.879 -3.292 -3.204 0.986 RESID 93 (A): -1.664 0.363 1.143 -0.314 1.147 -0.559 RESID 94 (E): 0.767 0.014 -0.667 1.066 1.016 -0.145 RESID 95 (L): -3.225 -0.014 1.359 0.095 ----- -0.054 RESID 96 (P): ----- ----- 1.313 -0.053 0.337 ----- RESID 97 (Q): -2.625 0.155 -1.257 -1.036 0.626 -0.100 RESID 98 (L): 4.254 -0.858 0.483 0.997 1.276 -0.393 RESID 99 (A): -2.709 -0.284 -1.960 0.462 0.273 -0.350 RESID 100 (N): -5.354 -0.012 -0.887 -2.159 0.213 -0.138 RESID 101 (M): -2.156 -0.343 -2.961 0.968 2.840 -0.148 RESID 102 (N): -2.777 0.421 -2.831 -2.600 4.497 -0.733 RESID 103 (S): ----- ----- -0.579 0.259 0.140 ----- RESID 104 (D): -0.326 0.238 -0.560 0.729 0.367 0.899 RESID 105 (A): 2.443 -0.227 -1.449 -0.506 -1.218 0.269 RESID 106 (A): 0.300 -0.525 0.782 2.205 -1.805 -0.290 RESID 107 (G): -0.724 ----- 1.055 0.621 ----- 0.267 RESID 108 (V): 6.261 -0.334 0.440 2.895 -0.428 0.435 RESID 109 (N): 2.150 -0.091 -0.444 0.782 1.693 -0.109 RESID 110 (L): -1.817 -0.117 -2.430 0.983 0.417 -0.715 RESID 111 (S): -2.158 -0.072 -0.318 -0.082 2.286 -0.461 RESID 112 (L): 3.090 -0.319 -0.642 -0.186 0.533 -0.003 RESID 113 (R): 0.047 0.056 -1.240 -0.327 -1.295 -0.800 RESID 114 (R): 1.629 0.837 -0.172 -0.789 1.965 0.259 RESID 115 (N): 2.188 0.055 0.134 0.507 0.943 0.666 RESID 116 (G): 2.587 ----- ----- ----- ----- 0.862 RESID 117 (N): 3.528 -0.649 -3.231 -1.232 -0.326 0.297 RESID 118 (I): 4.121 -0.055 0.867 0.469 -0.575 -0.068 RESID 119 (V): 2.651 0.299 -0.733 0.920 0.608 -0.014 RESID 120 (I): 2.972 -0.184 0.992 1.647 1.952 -0.017 RESID 121 (L): 3.459 0.102 1.105 0.359 -0.149 0.526 RESID 122 (E): 3.686 -0.334 0.351 1.390 -0.057 -0.615 RESID 123 (G): 2.287 ----- 0.278 -0.021 ----- 0.029 RESID 124 (R): 3.166 -0.174 -0.542 0.824 -1.244 -0.120 RESID 125 (A): -1.278 0.216 -0.783 0.433 1.666 -0.370 RESID 126 (D): -3.518 -0.253 -0.212 0.510 -0.501 0.199 RESID 127 (L): 5.465 -0.390 2.050 1.089 -1.679 0.042 RESID 128 (T): -0.492 -0.791 -0.309 0.360 0.874 1.022 RESID 129 (S): -2.191 0.104 -0.924 -0.667 1.243 0.541 RESID 130 (V): 3.292 0.441 -1.688 -3.206 1.383 -0.798 RESID 133 (P): ----- ----- 0.182 -0.478 0.242 ----- RESID 134 (D): 0.942 0.131 -0.071 1.134 0.669 0.218 RESID 135 (A): 0.444 -0.183 0.030 1.609 0.141 0.011 RESID 136 (D): 2.081 -0.369 -1.253 -0.066 -1.753 -0.620 RESID 137 (V): -0.893 0.357 0.106 -0.118 -1.141 -0.046 RESID 138 (E): -0.026 0.229 -1.089 0.475 3.180 -0.772 RESID 139 (L): -1.362 0.220 -0.521 0.134 1.148 -0.236 RESID 140 (T): 0.074 0.314 0.112 0.610 0.647 -0.406 RESID 141 (V): -0.899 -0.643 -1.427 0.860 0.133 0.282 RESID 142 (A): -0.228 0.374 0.490 0.712 -0.385 -0.369 RESID 143 (F): 2.926 -0.914 0.991 2.233 -0.208 0.678 RESID 144 (P): ----- 0.142 -1.276 -0.003 0.992 ----- RESID 145 (A): -2.774 -0.314 -1.253 -0.695 2.766 -1.219 RESID 146 (A): -3.770 -1.227 2.475 0.816 -2.928 0.110 RESID 147 (V): -1.277 -0.253 2.058 0.775 -0.837 -0.850 RESID 148 (T): -1.549 -0.155 0.872 -0.239 -0.751 0.362 RESID 149 (S): -0.998 -0.214 0.650 -0.565 -1.017 -0.440 RESID 150 (T): 0.757 0.466 -1.838 0.757 -1.664 0.076 RESID 151 (N): -0.969 0.115 2.715 0.230 -0.965 -0.773 RESID 152 (G): 0.927 ----- -0.767 -2.868 ----- 0.739 RESID 153 (D): -5.522 -0.248 0.651 0.824 -0.225 0.162 RESID 154 (R): 1.514 0.429 0.803 -0.301 -0.531 -0.070 RESID 155 (I): 0.458 0.051 -0.067 -0.029 -0.779 -0.260 RESID 156 (E): 2.150 0.015 0.000 1.343 0.727 0.346 RESID 157 (P): ----- -0.135 1.182 1.714 -0.709 ----- RESID 158 (E): -1.469 -0.079 0.459 1.323 0.576 -0.300 RESID 159 (V): -1.469 0.625 0.291 1.125 0.968 0.196 RESID 160 (V): -3.077 0.439 -0.493 -1.575 -0.723 0.140 RESID 161 (Q): 3.460 0.317 0.477 0.026 3.057 0.050 RESID 162 (W): 1.405 -0.118 -0.489 3.063 0.670 0.216 RESID 163 (K): 0.141 0.146 1.072 -0.458 -0.595 -0.255 RESID 164 (L): -1.515 -0.222 0.678 1.590 -1.178 -0.728 RESID 165 (K): -0.284 -0.352 0.156 2.047 -0.622 -0.080 RESID 166 (P): ----- -0.094 -1.348 0.404 0.833 ----- RESID 167 (G): -1.555 ----- -0.218 0.545 ----- -1.234 RESID 168 (V): -6.205 0.269 1.864 -0.756 3.092 -0.166 RESID 169 (V): 1.611 0.464 1.619 1.317 -0.315 0.573 RESID 170 (S): 0.263 0.068 -0.839 2.556 1.652 0.227 RESID 171 (T): -4.220 0.134 0.655 -0.118 1.103 -0.256 RESID 172 (M): -4.421 -0.085 0.732 0.819 0.530 -0.690 RESID 173 (S): -5.181 0.029 2.194 -0.127 -0.279 -0.113 RESID 174 (A): -0.257 0.226 -0.657 0.616 0.797 -0.086 RESID 175 (Q): -5.373 0.028 -0.604 0.320 0.405 -0.724 RESID 176 (A): -2.680 0.014 -0.528 0.700 1.586 -0.309 RESID 177 (R): -0.173 0.997 1.448 -1.089 1.341 -0.332 RESID 178 (Y): -0.029 -0.078 -1.469 1.895 -4.856 -0.514 RESID 179 (T): -3.106 -0.603 -1.183 0.898 1.519 -0.567 RESID 180 (D): -2.888 -0.222 -0.249 -1.824 0.930 -0.368 RESID 181 (P): ----- -0.001 1.006 0.390 0.156 ----- RESID 182 (N): 3.021 0.017 1.338 1.019 1.045 0.373 RESID 183 (T): 4.071 0.424 1.577 -0.099 2.153 -0.052 RESID 184 (R): -0.329 -0.213 ----- ----- ----- -0.557 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 149 Average Difference: 0.417 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 167 Average Difference: 0.011 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 157 Average Difference: -0.016 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 157 Average Difference: -0.352 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 145 Average Difference: -0.338 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 149 Average Difference: 0.066 +/- 0.499 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 122.109 -1.659 RESID 16 (R): HA 4.257 4.257 4.672 -0.415 RESID 16 (R): C 176.490 176.490 176.668 -0.178 RESID 16 (R): CA 56.460 56.460 55.796 0.664 RESID 16 (R): CB 30.980 30.980 31.442 -0.462 RESID 16 (R): H 8.246 8.246 8.637 -0.391 RESID 17 (E): N 121.190 121.190 123.317 -2.127 RESID 17 (E): HA 4.178 4.178 3.754 0.424 RESID 17 (E): C 176.230 176.230 176.143 0.087 RESID 17 (E): CA 57.270 57.270 58.050 -0.780 RESID 17 (E): CB 30.180 30.180 29.527 0.653 RESID 17 (E): H 8.598 8.598 9.032 -0.434 RESID 18 (N): N 119.050 119.050 115.824 3.226 RESID 18 (N): HA 4.613 4.613 4.485 0.128 RESID 18 (N): C 174.970 174.970 174.682 0.288 RESID 18 (N): CA 53.410 53.410 54.174 -0.764 RESID 18 (N): CB 39.000 39.000 37.734 1.266 RESID 18 (N): H 8.347 8.347 8.644 -0.297 RESID 19 (L): N 122.080 122.080 117.568 4.512 RESID 19 (L): HA 4.180 4.180 3.976 0.204 RESID 19 (L): C 176.930 176.930 176.346 0.584 RESID 19 (L): CA 55.570 55.570 55.950 -0.380 RESID 19 (L): CB 42.620 42.620 40.605 2.014 RESID 19 (L): H 8.022 8.022 8.680 -0.658 RESID 20 (Y): N 119.750 119.750 120.513 -0.763 RESID 20 (Y): HA 4.490 4.490 4.351 0.139 RESID 20 (Y): C 175.560 175.560 177.155 -1.595 RESID 20 (Y): CA 57.950 57.950 59.812 -1.862 RESID 20 (Y): CB 38.850 38.850 38.550 0.300 RESID 20 (Y): H 8.005 8.005 8.170 -0.165 RESID 21 (F): N 121.300 121.300 114.184 7.116 RESID 21 (F): HA 4.537 4.537 4.925 -0.388 RESID 21 (F): C 175.350 175.350 175.446 -0.096 RESID 21 (F): CA 58.210 58.210 56.790 1.420 RESID 21 (F): CB 39.940 39.940 40.020 -0.080 RESID 21 (F): H 8.118 8.118 7.501 0.617 RESID 22 (Q): N 122.100 122.100 120.189 1.911 RESID 22 (Q): HA 4.257 4.257 3.802 0.455 RESID 22 (Q): C 175.760 175.760 175.361 0.399 RESID 22 (Q): CA 56.020 56.020 57.677 -1.657 RESID 22 (Q): CB 29.750 29.750 27.319 2.431 RESID 22 (Q): H 8.202 8.202 8.143 0.059 RESID 23 (G): N 108.260 108.260 105.092 3.168 RESID 23 (G): C 173.340 173.340 173.153 0.187 RESID 23 (G): CA 45.340 45.340 45.283 0.057 RESID 23 (G): H 7.529 7.529 8.254 -0.725 RESID 26 (L): HA 4.882 4.882 4.375 0.507 RESID 26 (L): C 175.590 175.590 174.834 0.756 RESID 26 (L): CA 55.430 55.430 55.162 0.268 RESID 26 (L): CB 46.040 46.040 40.565 5.475 RESID 27 (R): N 127.470 127.470 121.054 6.416 RESID 27 (R): HA 5.102 5.102 5.232 -0.130 RESID 27 (R): C 173.540 173.540 174.006 -0.466 RESID 27 (R): CA 55.200 55.200 54.252 0.948 RESID 27 (R): CB 34.210 34.210 33.174 1.036 RESID 27 (R): H 9.050 9.050 8.872 0.178 RESID 28 (V): N 126.200 126.200 124.821 1.379 RESID 28 (V): HA 5.181 5.181 5.048 0.133 RESID 28 (V): C 175.070 175.070 173.588 1.482 RESID 28 (V): CA 60.420 60.420 60.223 0.197 RESID 28 (V): CB 34.950 34.950 35.733 -0.782 RESID 28 (V): H 9.256 9.256 8.879 0.377 RESID 29 (R): N 125.660 125.660 128.783 -3.123 RESID 29 (R): HA 5.261 5.261 5.336 -0.075 RESID 29 (R): C 174.450 174.450 174.358 0.092 RESID 29 (R): CA 54.090 54.090 53.750 0.340 RESID 29 (R): CB 34.140 34.140 33.446 0.695 RESID 29 (R): H 8.896 8.896 9.252 -0.356 RESID 30 (A): N 126.340 126.340 128.796 -2.456 RESID 30 (A): HA 5.469 5.469 5.184 0.285 RESID 30 (A): C 175.320 175.320 175.571 -0.251 RESID 30 (A): CA 50.510 50.510 50.453 0.056 RESID 30 (A): CB 22.710 22.710 21.323 1.387 RESID 30 (A): H 8.904 8.904 9.330 -0.426 RESID 31 (S): N 119.770 119.770 121.237 -1.467 RESID 31 (S): HA 5.623 5.623 5.780 -0.157 RESID 31 (S): C 173.740 173.740 173.013 0.727 RESID 31 (S): CA 56.240 56.240 56.442 -0.202 RESID 31 (S): CB 64.840 64.840 64.791 0.049 RESID 31 (S): H 8.985 8.985 9.072 -0.087 RESID 32 (I): N 121.310 121.310 123.943 -2.633 RESID 32 (I): HA 5.247 5.247 4.793 0.454 RESID 32 (I): C 174.970 174.970 173.712 1.258 RESID 32 (I): CA 59.510 59.510 59.878 -0.368 RESID 32 (I): CB 41.850 41.850 42.131 -0.281 RESID 32 (I): H 8.936 8.936 9.329 -0.393 RESID 33 (T): N 122.930 122.930 121.643 1.287 RESID 33 (T): HA 4.881 4.881 5.343 -0.462 RESID 33 (T): C 172.590 172.590 173.012 -0.422 RESID 33 (T): CA 61.930 61.930 61.650 0.280 RESID 33 (T): CB 71.130 71.130 70.673 0.457 RESID 33 (T): H 9.679 9.679 9.097 0.582 RESID 34 (I): N 128.720 128.720 128.889 -0.169 RESID 34 (I): HA 4.615 4.615 4.993 -0.378 RESID 34 (I): C 175.170 175.170 173.802 1.368 RESID 34 (I): CA 60.680 60.680 59.082 1.598 RESID 34 (I): CB 40.430 40.430 40.487 -0.057 RESID 34 (I): H 8.644 8.644 9.048 -0.404 RESID 35 (S): N 125.340 125.340 125.679 -0.339 RESID 35 (S): HA 4.897 4.897 5.017 -0.120 RESID 35 (S): C 173.700 173.700 173.147 0.553 RESID 35 (S): CA 56.370 56.370 55.625 0.745 RESID 35 (S): CB 64.510 64.510 62.446 2.064 RESID 35 (S): H 9.413 9.413 9.127 0.286 RESID 36 (P): C 175.420 175.420 176.329 -0.909 RESID 36 (P): CA 64.680 64.680 64.448 0.232 RESID 36 (P): CB 31.770 31.770 31.900 -0.130 RESID 37 (D): N 114.040 114.040 116.767 -2.727 RESID 37 (D): HA 4.642 4.642 4.599 0.043 RESID 37 (D): C 173.770 173.770 176.430 -2.660 RESID 37 (D): CA 53.490 53.490 53.886 -0.396 RESID 37 (D): CB 40.490 40.490 40.890 -0.400 RESID 37 (D): H 7.679 7.679 8.259 -0.580 RESID 38 (D): N 116.030 116.030 116.714 -0.684 RESID 38 (D): HA 3.969 3.969 4.313 -0.344 RESID 38 (D): C 172.640 172.640 174.030 -1.390 RESID 38 (D): CA 55.550 55.550 55.103 0.447 RESID 38 (D): CB 36.360 36.360 39.825 -3.465 RESID 38 (D): H 8.368 8.368 7.983 0.385 RESID 39 (L): N 113.820 113.820 119.807 -5.987 RESID 39 (L): HA 5.232 5.232 5.385 -0.153 RESID 39 (L): C 177.910 177.910 174.676 3.234 RESID 39 (L): CA 52.750 52.750 53.817 -1.067 RESID 39 (L): CB 45.250 45.250 44.237 1.013 RESID 39 (L): H 7.086 7.086 7.357 -0.271 RESID 40 (V): N 122.460 122.460 128.919 -6.459 RESID 40 (V): HA 5.035 5.035 4.769 0.266 RESID 40 (V): C 175.160 175.160 175.005 0.155 RESID 40 (V): CA 62.090 62.090 61.495 0.595 RESID 40 (V): CB 34.410 34.410 34.077 0.333 RESID 40 (V): H 10.020 10.020 9.297 0.723 RESID 41 (S): N 121.400 121.400 119.789 1.611 RESID 41 (S): HA 5.077 5.077 4.827 0.250 RESID 41 (S): C 171.710 171.710 172.894 -1.184 RESID 41 (S): CA 56.500 56.500 56.591 -0.091 RESID 41 (S): CB 66.850 66.850 66.253 0.597 RESID 41 (S): H 8.858 8.858 8.993 -0.135 RESID 42 (G): N 108.790 108.790 106.532 2.258 RESID 42 (G): C 170.990 170.990 170.976 0.014 RESID 42 (G): CA 47.100 47.100 45.464 1.636 RESID 42 (G): H 7.738 7.738 8.111 -0.373 RESID 43 (E): N 117.740 117.740 118.411 -0.671 RESID 43 (E): HA 5.418 5.418 5.250 0.168 RESID 43 (E): C 175.080 175.080 174.825 0.255 RESID 43 (E): CA 54.470 54.470 54.505 -0.035 RESID 43 (E): CB 34.550 34.550 33.685 0.865 RESID 43 (E): H 8.506 8.506 8.925 -0.419 RESID 44 (I): N 122.500 122.500 123.665 -1.165 RESID 44 (I): HA 5.020 5.020 4.860 0.160 RESID 44 (I): C 174.100 174.100 174.381 -0.281 RESID 44 (I): CA 59.930 59.930 60.228 -0.298 RESID 44 (I): CB 43.270 43.270 40.525 2.745 RESID 44 (I): H 9.355 9.355 9.234 0.121 RESID 45 (I): N 126.970 126.970 128.856 -1.886 RESID 45 (I): HA 4.211 4.211 4.499 -0.288 RESID 45 (I): C 173.920 173.920 173.721 0.199 RESID 45 (I): CA 60.690 60.690 59.436 1.254 RESID 45 (I): CB 41.580 41.580 40.189 1.391 RESID 45 (I): H 9.053 9.053 9.300 -0.247 RESID 46 (A): N 128.540 128.540 130.780 -2.240 RESID 46 (A): HA 4.950 4.950 4.814 0.136 RESID 46 (A): C 173.270 173.270 174.973 -1.703 RESID 46 (A): CA 50.840 50.840 50.193 0.647 RESID 46 (A): CB 21.020 21.020 20.887 0.133 RESID 46 (A): H 8.611 8.611 9.176 -0.565 RESID 47 (A): N 124.920 124.920 126.195 -1.275 RESID 47 (A): HA 5.210 5.210 4.854 0.356 RESID 47 (A): C 173.720 173.720 175.217 -1.497 RESID 47 (A): CA 51.160 51.160 50.568 0.592 RESID 47 (A): CB 24.340 24.340 22.109 2.231 RESID 47 (A): H 9.068 9.068 9.020 0.048 RESID 48 (A): N 120.770 120.770 124.625 -3.855 RESID 48 (A): HA 5.609 5.609 5.106 0.503 RESID 48 (A): C 173.850 173.850 174.750 -0.900 RESID 48 (A): CA 51.160 51.160 49.824 1.336 RESID 48 (A): CB 23.920 23.920 21.788 2.131 RESID 48 (A): H 9.460 9.460 8.603 0.857 RESID 53 (S): C 174.960 174.960 174.961 -0.001 RESID 53 (S): CA 61.450 61.450 61.246 0.204 RESID 53 (S): CB 63.490 63.490 62.962 0.528 RESID 54 (K): N 120.010 120.010 118.178 1.832 RESID 54 (K): HA 4.434 4.434 4.401 0.033 RESID 54 (K): C 176.020 176.020 175.989 0.031 RESID 54 (K): CA 55.670 55.670 56.176 -0.506 RESID 54 (K): CB 32.790 32.790 32.675 0.115 RESID 54 (K): H 8.065 8.065 7.884 0.181 RESID 55 (D): N 121.500 121.500 121.217 0.283 RESID 55 (D): HA 4.570 4.570 4.794 -0.224 RESID 55 (D): C 176.210 176.210 175.236 0.974 RESID 55 (D): CA 54.590 54.590 54.003 0.587 RESID 55 (D): CB 42.120 42.120 40.802 1.318 RESID 55 (D): H 7.342 7.342 7.855 -0.513 RESID 56 (T): N 115.620 115.620 119.651 -4.031 RESID 56 (T): HA 4.351 4.351 4.488 -0.137 RESID 56 (T): C 175.850 175.850 173.301 2.549 RESID 56 (T): CA 61.770 61.770 60.892 0.878 RESID 56 (T): CB 69.370 69.370 69.323 0.047 RESID 56 (T): H 8.279 8.279 7.786 0.493 RESID 57 (G): N 109.740 109.740 110.634 -0.894 RESID 57 (G): C 171.580 171.580 172.082 -0.502 RESID 57 (G): CA 45.570 45.570 44.882 0.688 RESID 57 (G): H 8.392 8.392 7.747 0.645 RESID 58 (P): HA 4.242 4.242 4.585 -0.343 RESID 58 (P): C 175.250 175.250 175.210 0.040 RESID 58 (P): CA 63.580 63.580 62.593 0.987 RESID 58 (P): CB 32.650 32.650 33.817 -1.167 RESID 59 (A): N 125.720 125.720 122.229 3.491 RESID 59 (A): HA 4.551 4.551 4.689 -0.138 RESID 59 (A): C 177.290 177.290 177.142 0.148 RESID 59 (A): CA 50.910 50.910 50.737 0.173 RESID 59 (A): CB 21.770 21.770 21.229 0.541 RESID 59 (A): H 8.519 8.519 8.106 0.413 RESID 60 (L): N 121.740 121.740 122.323 -0.583 RESID 60 (L): HA 4.784 4.784 4.374 0.410 RESID 60 (L): C 175.420 175.420 176.799 -1.379 RESID 60 (L): CA 53.280 53.280 54.407 -1.127 RESID 60 (L): CB 42.590 42.590 42.687 -0.097 RESID 60 (L): H 8.363 8.363 8.400 -0.037 RESID 61 (D): N 117.480 117.480 121.523 -4.043 RESID 61 (D): HA 4.559 4.559 4.718 -0.159 RESID 61 (D): C 177.190 177.190 175.633 1.557 RESID 61 (D): CA 53.890 53.890 53.403 0.487 RESID 61 (D): CB 41.170 41.170 40.923 0.247 RESID 61 (D): H 7.758 7.758 8.545 -0.787 RESID 62 (G): N 109.820 109.820 109.548 0.272 RESID 62 (G): C 173.360 173.360 173.951 -0.591 RESID 62 (G): CA 45.130 45.130 44.895 0.235 RESID 62 (G): H 8.656 8.656 8.227 0.429 RESID 63 (D): N 121.160 121.160 120.517 0.643 RESID 63 (D): HA 4.502 4.502 4.254 0.248 RESID 63 (D): C 176.020 176.020 175.383 0.637 RESID 63 (D): CA 55.100 55.100 54.343 0.757 RESID 63 (D): CB 41.720 41.720 40.172 1.548 RESID 63 (D): H 8.099 8.099 8.116 -0.017 RESID 64 (V): N 114.530 114.530 119.365 -4.835 RESID 64 (V): HA 4.441 4.441 4.571 -0.130 RESID 64 (V): C 175.410 175.410 174.343 1.067 RESID 64 (V): CA 57.510 57.510 58.153 -0.643 RESID 64 (V): CB 33.800 33.800 32.860 0.940 RESID 64 (V): H 7.721 7.721 8.068 -0.347 RESID 65 (P): HA 4.475 4.475 4.296 0.179 RESID 66 (F): N 113.770 113.770 113.170 0.600 RESID 66 (F): HA 5.285 5.285 5.012 0.273 RESID 66 (F): H 5.717 5.717 7.089 -1.372 RESID 67 (S): N 116.550 116.550 117.956 -1.406 RESID 67 (S): HA 4.037 4.037 4.068 -0.031 RESID 67 (S): C 175.300 175.300 176.458 -1.158 RESID 67 (S): CA 63.030 63.030 62.479 0.551 RESID 67 (S): H 7.521 7.521 7.745 -0.224 RESID 68 (Q): N 120.360 120.360 118.767 1.593 RESID 68 (Q): HA 4.421 4.421 4.163 0.258 RESID 68 (Q): C 177.110 177.110 176.755 0.355 RESID 68 (Q): CA 58.130 58.130 58.100 0.030 RESID 68 (Q): CB 27.340 27.340 28.067 -0.727 RESID 68 (Q): H 9.197 9.197 8.513 0.684 RESID 69 (K): N 118.620 118.620 117.000 1.620 RESID 69 (K): HA 4.598 4.598 4.515 0.083 RESID 69 (K): C 175.180 175.180 175.613 -0.433 RESID 69 (K): CA 57.480 57.480 55.838 1.642 RESID 69 (K): CB 34.170 34.170 33.856 0.314 RESID 69 (K): H 8.465 8.465 8.313 0.152 RESID 70 (V): N 117.230 117.230 120.358 -3.128 RESID 70 (V): HA 4.979 4.979 4.522 0.457 RESID 70 (V): C 173.500 173.500 174.945 -1.445 RESID 70 (V): CA 60.820 60.820 61.253 -0.433 RESID 70 (V): CB 35.320 35.320 32.930 2.390 RESID 70 (V): H 7.585 7.585 7.648 -0.063 RESID 71 (A): N 129.280 129.280 132.081 -2.801 RESID 71 (A): HA 4.936 4.936 4.847 0.089 RESID 71 (A): C 177.020 177.020 176.102 0.918 RESID 71 (A): CA 51.320 51.320 50.732 0.588 RESID 71 (A): CB 21.190 21.190 20.032 1.158 RESID 71 (A): H 9.009 9.009 9.247 -0.238 RESID 72 (V): N 127.330 127.330 125.623 1.707 RESID 72 (V): HA 5.163 5.163 4.962 0.201 RESID 72 (V): C 175.860 175.860 175.930 -0.070 RESID 72 (V): CA 61.880 61.880 61.796 0.084 RESID 72 (V): CB 33.630 33.630 33.335 0.295 RESID 72 (V): H 9.082 9.082 8.692 0.390 RESID 73 (S): N 122.040 122.040 119.800 2.240 RESID 73 (S): HA 4.951 4.951 4.821 0.130 RESID 73 (S): C 173.460 173.460 172.425 1.035 RESID 73 (S): CA 57.220 57.220 56.384 0.836 RESID 73 (S): CB 66.700 66.700 65.413 1.287 RESID 73 (S): H 9.520 9.520 9.294 0.226 RESID 74 (N): N 119.030 119.030 119.272 -0.242 RESID 74 (N): HA 5.005 5.005 4.992 0.013 RESID 74 (N): C 174.040 174.040 173.776 0.264 RESID 74 (N): CA 54.590 54.590 52.913 1.677 RESID 74 (N): CB 39.580 39.580 39.859 -0.279 RESID 74 (N): H 8.713 8.713 8.382 0.331 RESID 75 (Y): N 124.580 124.580 122.581 1.999 RESID 75 (Y): HA 4.582 4.582 4.814 -0.232 RESID 75 (Y): C 173.570 173.570 174.012 -0.442 RESID 75 (Y): CA 57.480 57.480 58.104 -0.624 RESID 75 (Y): CB 42.490 42.490 40.927 1.563 RESID 75 (Y): H 8.409 8.409 9.150 -0.741 RESID 76 (D): N 128.860 128.860 129.750 -0.890 RESID 76 (D): HA 5.093 5.093 5.213 -0.119 RESID 76 (D): C 174.750 174.750 174.322 0.428 RESID 76 (D): CA 53.420 53.420 53.206 0.214 RESID 76 (D): CB 41.880 41.880 42.166 -0.286 RESID 76 (D): H 8.057 8.057 8.305 -0.248 RESID 77 (S): N 117.800 117.800 121.176 -3.376 RESID 77 (S): HA 4.373 4.373 4.590 -0.217 RESID 77 (S): C 174.680 174.680 173.350 1.330 RESID 77 (S): CA 58.980 58.980 57.736 1.244 RESID 77 (S): CB 65.220 65.220 64.023 1.197 RESID 77 (S): H 7.594 7.594 8.340 -0.746 RESID 78 (D): N 123.410 123.410 122.209 1.201 RESID 78 (D): HA 4.347 4.347 4.424 -0.077 RESID 78 (D): C 174.720 174.720 176.128 -1.408 RESID 78 (D): CA 55.970 55.970 55.252 0.718 RESID 78 (D): CB 40.190 40.190 40.371 -0.181 RESID 78 (D): H 9.089 9.089 8.889 0.200 RESID 79 (G): N 105.240 105.240 103.470 1.770 RESID 79 (G): C 173.930 173.930 173.619 0.311 RESID 79 (G): CA 45.420 45.420 45.364 0.056 RESID 79 (G): H 8.631 8.631 8.168 0.463 RESID 80 (Y): N 118.850 118.850 120.186 -1.336 RESID 80 (Y): HA 4.408 4.408 4.977 -0.569 RESID 80 (Y): C 175.200 175.200 174.783 0.417 RESID 80 (Y): CA 58.260 58.260 57.667 0.593 RESID 80 (Y): CB 40.730 40.730 40.794 -0.064 RESID 80 (Y): H 8.228 8.228 7.950 0.278 RESID 81 (V): N 114.830 114.830 116.186 -1.356 RESID 81 (V): HA 5.346 5.346 5.541 -0.195 RESID 81 (V): C 175.580 175.580 175.046 0.534 RESID 81 (V): CA 59.310 59.310 59.196 0.114 RESID 81 (V): CB 35.590 35.590 34.258 1.332 RESID 81 (V): H 9.058 9.058 8.991 0.067 RESID 82 (G): N 110.680 110.680 113.836 -3.156 RESID 82 (G): C 174.230 174.230 172.381 1.849 RESID 82 (G): CA 46.930 46.930 45.668 1.262 RESID 82 (G): H 8.439 8.439 9.221 -0.782 RESID 83 (S): N 122.560 122.560 115.009 7.551 RESID 83 (S): HA 5.473 5.473 5.410 0.063 RESID 83 (S): C 169.920 169.920 173.093 -3.173 RESID 83 (S): CA 58.130 58.130 56.665 1.465 RESID 83 (S): CB 67.720 67.720 66.483 1.237 RESID 83 (S): H 9.289 9.289 8.813 0.476 RESID 84 (Q): N 121.660 121.660 120.004 1.656 RESID 84 (Q): HA 5.439 5.439 5.515 -0.076 RESID 84 (Q): C 173.290 173.290 173.902 -0.612 RESID 84 (Q): CA 53.350 53.350 53.583 -0.233 RESID 84 (Q): CB 32.750 32.750 33.426 -0.676 RESID 84 (Q): H 9.227 9.227 9.315 -0.088 RESID 85 (A): N 125.650 125.650 126.192 -0.542 RESID 85 (A): HA 5.647 5.647 5.170 0.477 RESID 85 (A): C 175.950 175.950 175.229 0.721 RESID 85 (A): CA 50.070 50.070 50.597 -0.527 RESID 85 (A): CB 23.150 23.150 21.893 1.257 RESID 85 (A): H 9.565 9.565 9.339 0.226 RESID 86 (V): N 120.460 120.460 126.051 -5.591 RESID 86 (V): HA 4.892 4.892 4.864 0.028 RESID 86 (V): C 175.330 175.330 174.968 0.362 RESID 86 (V): CA 61.020 61.020 61.004 0.016 RESID 86 (V): CB 34.580 34.580 32.137 2.443 RESID 86 (V): H 8.831 8.831 9.221 -0.390 RESID 87 (F): N 122.820 122.820 126.251 -3.431 RESID 87 (F): HA 6.118 6.118 5.640 0.478 RESID 87 (F): C 174.680 174.680 174.280 0.400 RESID 87 (F): CA 54.270 54.270 54.687 -0.417 RESID 87 (F): CB 42.700 42.700 42.548 0.152 RESID 87 (F): H 8.367 8.367 9.067 -0.700 RESID 88 (S): N 114.380 114.380 115.974 -1.594 RESID 88 (S): HA 4.943 4.943 4.612 0.331 RESID 88 (S): C 172.100 172.100 173.465 -1.365 RESID 88 (S): CA 57.410 57.410 57.316 0.094 RESID 88 (S): CB 66.090 66.090 66.508 -0.418 RESID 88 (S): H 8.317 8.317 8.591 -0.274 RESID 89 (D): N 120.080 120.080 119.337 0.743 RESID 89 (D): HA 4.026 4.026 4.305 -0.279 RESID 89 (D): C 175.650 175.650 174.703 0.947 RESID 89 (D): CA 56.040 56.040 55.634 0.406 RESID 89 (D): CB 38.980 38.980 40.428 -1.448 RESID 89 (D): H 8.373 8.373 8.502 -0.129 RESID 90 (L): N 120.920 120.920 116.382 4.538 RESID 90 (L): HA 4.327 4.327 5.015 -0.688 RESID 90 (L): C 177.990 177.990 176.676 1.314 RESID 90 (L): CA 55.910 55.910 53.408 2.502 RESID 90 (L): CB 42.610 42.610 44.675 -2.065 RESID 90 (L): H 9.440 9.440 8.194 1.246 RESID 91 (T): N 110.970 110.970 113.404 -2.434 RESID 91 (T): HA 4.652 4.652 5.118 -0.466 RESID 91 (T): C 176.640 176.640 176.148 0.492 RESID 91 (T): CA 60.620 60.620 58.353 2.267 RESID 91 (T): CB 70.760 70.760 70.918 -0.158 RESID 91 (T): H 8.745 8.745 8.785 -0.040 RESID 92 (F): N 119.220 119.220 123.729 -4.509 RESID 92 (F): HA 4.320 4.320 4.142 0.178 RESID 92 (F): C 178.830 178.830 175.382 3.448 RESID 92 (F): CA 58.200 58.200 60.928 -2.728 RESID 92 (F): CB 36.020 36.020 39.291 -3.271 RESID 92 (F): H 9.378 9.378 8.908 0.470 RESID 93 (A): N 118.700 118.700 119.456 -0.756 RESID 93 (A): HA 4.234 4.234 4.034 0.200 RESID 93 (A): C 179.900 179.900 178.299 1.601 RESID 93 (A): CA 54.270 54.270 53.858 0.412 RESID 93 (A): CB 19.170 19.170 18.939 0.231 RESID 93 (A): H 8.036 8.036 7.917 0.119 RESID 94 (E): N 118.280 118.280 118.430 -0.150 RESID 94 (E): HA 3.966 3.966 4.122 -0.156 RESID 94 (E): C 177.370 177.370 178.155 -0.785 RESID 94 (E): CA 58.000 58.000 57.413 0.587 RESID 94 (E): CB 30.250 30.250 29.189 1.060 RESID 94 (E): H 7.455 7.455 7.596 -0.141 RESID 95 (L): N 117.740 117.740 122.349 -4.609 RESID 95 (L): HA 3.840 3.840 3.991 -0.151 RESID 95 (L): C 177.290 177.290 175.572 1.718 RESID 95 (L): CA 59.900 59.900 59.426 0.474 RESID 95 (L): H 7.121 7.121 7.282 -0.161 RESID 96 (P): C 179.870 179.870 179.068 0.802 RESID 96 (P): CA 65.800 65.800 65.381 0.419 RESID 96 (P): CB 31.600 31.600 31.100 0.500 RESID 97 (Q): N 114.090 114.090 118.074 -3.984 RESID 97 (Q): HA 4.187 4.187 4.104 0.083 RESID 97 (Q): C 177.900 177.900 178.576 -0.676 RESID 97 (Q): CA 57.670 57.670 58.854 -1.184 RESID 97 (Q): CB 29.000 29.000 28.771 0.229 RESID 97 (Q): H 7.787 7.787 8.035 -0.248 RESID 98 (L): N 119.820 119.820 115.304 4.516 RESID 98 (L): HA 3.915 3.915 4.469 -0.554 RESID 98 (L): C 178.030 178.030 177.672 0.358 RESID 98 (L): CA 57.670 57.670 57.261 0.409 RESID 98 (L): CB 42.440 42.440 41.216 1.224 RESID 98 (L): H 8.086 8.086 8.307 -0.221 RESID 99 (A): N 118.210 118.210 122.486 -4.276 RESID 99 (A): HA 3.807 3.807 4.035 -0.228 RESID 99 (A): C 177.090 177.090 179.598 -2.508 RESID 99 (A): CA 54.730 54.730 54.674 0.056 RESID 99 (A): CB 18.400 18.400 18.017 0.383 RESID 99 (A): H 7.349 7.349 7.646 -0.297 RESID 100 (N): N 112.410 112.410 117.793 -5.383 RESID 100 (N): HA 4.374 4.374 4.438 -0.064 RESID 100 (N): C 176.240 176.240 177.954 -1.714 RESID 100 (N): CA 54.270 54.270 55.724 -1.454 RESID 100 (N): CB 38.620 38.620 37.887 0.733 RESID 100 (N): H 7.443 7.443 7.876 -0.433 RESID 101 (M): N 115.650 115.650 119.427 -3.777 RESID 101 (M): HA 3.738 3.738 4.044 -0.306 RESID 101 (M): C 176.070 176.070 178.534 -2.464 RESID 101 (M): CA 59.510 59.510 59.358 0.152 RESID 101 (M): CB 35.170 35.170 32.299 2.871 RESID 101 (M): H 7.733 7.733 7.589 0.144 RESID 102 (N): N 114.600 114.600 117.650 -3.050 RESID 102 (N): HA 4.832 4.832 4.457 0.375 RESID 102 (N): C 174.870 174.870 177.478 -2.608 RESID 102 (N): CA 53.610 53.610 56.102 -2.492 RESID 102 (N): CB 42.930 42.930 38.137 4.793 RESID 102 (N): H 7.189 7.189 7.962 -0.773 RESID 103 (S): C 175.690 175.690 176.261 -0.571 RESID 103 (S): CA 61.540 61.540 61.571 -0.031 RESID 103 (S): CB 63.350 63.350 62.817 0.533 RESID 104 (D): N 121.490 121.490 122.078 -0.588 RESID 104 (D): HA 4.750 4.750 4.447 0.303 RESID 104 (D): C 176.290 176.290 177.157 -0.867 RESID 104 (D): CA 56.560 56.560 56.592 -0.032 RESID 104 (D): CB 41.330 41.330 40.973 0.357 RESID 104 (D): H 8.761 8.761 7.900 0.861 RESID 105 (A): N 121.330 121.330 118.454 2.876 RESID 105 (A): HA 4.352 4.352 4.549 -0.197 RESID 105 (A): C 175.950 175.950 177.310 -1.360 RESID 105 (A): CA 51.970 51.970 52.621 -0.651 RESID 105 (A): CB 18.890 18.890 19.988 -1.098 RESID 105 (A): H 7.847 7.847 7.655 0.192 RESID 106 (A): N 120.580 120.580 120.840 -0.260 RESID 106 (A): HA 4.117 4.117 4.416 -0.299 RESID 106 (A): C 178.440 178.440 177.994 0.446 RESID 106 (A): CA 54.460 54.460 52.215 2.245 RESID 106 (A): CB 19.200 19.200 21.149 -1.949 RESID 106 (A): H 7.183 7.183 7.493 -0.310 RESID 107 (G): N 106.130 106.130 107.089 -0.959 RESID 107 (G): C 174.310 174.310 173.327 0.983 RESID 107 (G): CA 45.750 45.750 45.203 0.547 RESID 107 (G): H 8.554 8.554 8.472 0.082 RESID 108 (V): N 121.330 121.330 113.877 7.453 RESID 108 (V): HA 4.525 4.525 4.956 -0.431 RESID 108 (V): C 174.360 174.360 173.965 0.395 RESID 108 (V): CA 61.740 61.740 58.945 2.795 RESID 108 (V): CB 32.950 32.950 34.279 -1.329 RESID 108 (V): H 7.806 7.806 7.215 0.591 RESID 109 (N): N 124.120 124.120 119.525 4.595 RESID 109 (N): HA 4.991 4.991 4.972 0.019 RESID 109 (N): C 172.880 172.880 173.730 -0.850 RESID 109 (N): CA 52.830 52.830 52.337 0.493 RESID 109 (N): CB 42.690 42.690 41.580 1.110 RESID 109 (N): H 8.617 8.617 8.672 -0.055 RESID 110 (L): N 124.250 124.250 126.454 -2.204 RESID 110 (L): HA 4.768 4.768 4.576 0.192 RESID 110 (L): C 173.470 173.470 175.479 -2.009 RESID 110 (L): CA 54.990 54.990 54.145 0.845 RESID 110 (L): CB 45.600 45.600 43.929 1.671 RESID 110 (L): H 7.885 7.885 8.617 -0.732 RESID 111 (S): N 116.380 116.380 118.813 -2.433 RESID 111 (S): HA 4.711 4.711 4.835 -0.124 RESID 111 (S): C 172.350 172.350 172.103 0.247 RESID 111 (S): CA 56.890 56.890 57.025 -0.135 RESID 111 (S): CB 66.410 66.410 65.235 1.175 RESID 111 (S): H 8.681 8.681 8.795 -0.114 RESID 112 (L): N 125.080 125.080 118.081 6.999 RESID 112 (L): HA 5.078 5.078 5.303 -0.225 RESID 112 (L): C 174.950 174.950 175.085 -0.135 RESID 112 (L): CA 53.480 53.480 54.297 -0.817 RESID 112 (L): CB 46.060 46.060 45.660 0.400 RESID 112 (L): H 8.482 8.482 8.143 0.339 RESID 113 (R): N 119.310 119.310 119.341 -0.031 RESID 113 (R): HA 4.835 4.835 4.925 -0.090 RESID 113 (R): C 173.170 173.170 174.382 -1.212 RESID 113 (R): CA 54.530 54.530 53.655 0.875 RESID 113 (R): CB 34.090 34.090 35.016 -0.926 RESID 113 (R): H 8.471 8.471 9.240 -0.769 RESID 114 (R): N 122.950 122.950 121.204 1.746 RESID 114 (R): HA 5.274 5.274 4.737 0.537 RESID 114 (R): C 175.810 175.810 176.182 -0.372 RESID 114 (R): CA 54.660 54.660 56.005 -1.345 RESID 114 (R): CB 32.870 32.870 31.095 1.775 RESID 114 (R): H 8.976 8.976 8.712 0.264 RESID 115 (N): N 126.960 126.960 123.693 3.267 RESID 115 (N): HA 4.912 4.912 4.864 0.048 RESID 115 (N): C 175.230 175.230 174.989 0.241 RESID 115 (N): CA 51.910 51.910 51.780 0.130 RESID 115 (N): CB 39.970 39.970 39.420 0.550 RESID 115 (N): H 9.446 9.446 9.059 0.387 RESID 116 (G): N 116.850 116.850 115.202 1.648 RESID 116 (G): H 9.171 9.171 8.518 0.653 RESID 117 (N): N 125.360 125.360 123.045 2.315 RESID 117 (N): HA 4.425 4.425 4.770 -0.345 RESID 117 (N): C 172.050 172.050 174.503 -2.453 RESID 117 (N): CA 53.090 53.090 52.640 0.450 RESID 117 (N): CB 38.690 38.690 39.849 -1.159 RESID 117 (N): H 8.802 8.802 8.455 0.347 RESID 118 (I): N 118.420 118.420 114.800 3.620 RESID 118 (I): HA 4.613 4.613 4.766 -0.153 RESID 118 (I): C 174.560 174.560 173.506 1.054 RESID 118 (I): CA 60.160 60.160 59.626 0.534 RESID 118 (I): CB 40.180 40.180 41.536 -1.356 RESID 118 (I): H 7.661 7.661 7.862 -0.201 RESID 119 (V): N 127.270 127.270 123.031 4.239 RESID 119 (V): HA 4.778 4.778 4.905 -0.127 RESID 119 (V): C 174.400 174.400 175.431 -1.031 RESID 119 (V): CA 62.130 62.130 60.588 1.542 RESID 119 (V): CB 34.290 34.290 34.137 0.153 RESID 119 (V): H 8.921 8.921 9.172 -0.251 RESID 120 (I): N 125.190 125.190 122.119 3.071 RESID 120 (I): HA 4.642 4.642 4.837 -0.195 RESID 120 (I): C 174.760 174.760 173.706 1.054 RESID 120 (I): CA 61.080 61.080 59.616 1.464 RESID 120 (I): CB 42.340 42.340 40.022 2.318 RESID 120 (I): H 8.966 8.966 9.249 -0.283 RESID 121 (L): N 130.790 130.790 127.790 3.000 RESID 121 (L): HA 5.255 5.255 5.049 0.206 RESID 121 (L): C 175.620 175.620 174.481 1.139 RESID 121 (L): CA 53.870 53.870 53.478 0.392 RESID 121 (L): CB 45.380 45.380 45.356 0.024 RESID 121 (L): H 9.469 9.469 9.247 0.222 RESID 122 (E): N 127.240 127.240 124.097 3.143 RESID 122 (E): HA 5.065 5.065 5.133 -0.068 RESID 122 (E): C 175.150 175.150 174.915 0.235 RESID 122 (E): CA 55.380 55.380 54.290 1.090 RESID 122 (E): CB 33.820 33.820 32.828 0.993 RESID 122 (E): H 8.737 8.737 9.280 -0.543 RESID 123 (G): N 110.660 110.660 110.921 -0.261 RESID 123 (G): C 172.210 172.210 172.301 -0.091 RESID 123 (G): CA 45.360 45.360 43.847 1.513 RESID 123 (G): H 8.926 8.926 9.273 -0.347 RESID 124 (R): N 122.760 122.760 121.093 1.667 RESID 124 (R): HA 4.971 4.971 5.055 -0.084 RESID 124 (R): C 173.450 173.450 174.095 -0.645 RESID 124 (R): CA 55.640 55.640 54.460 1.180 RESID 124 (R): CB 34.020 34.020 34.855 -0.835 RESID 124 (R): H 8.960 8.960 8.996 -0.036 RESID 125 (A): N 125.310 125.310 125.297 0.013 RESID 125 (A): HA 4.802 4.802 4.608 0.194 RESID 125 (A): C 174.180 174.180 174.701 -0.521 RESID 125 (A): CA 51.060 51.060 50.835 0.225 RESID 125 (A): CB 22.120 22.120 21.470 0.650 RESID 125 (A): H 8.798 8.798 9.057 -0.259 RESID 126 (D): N 122.090 122.090 126.711 -4.621 RESID 126 (D): HA 4.685 4.685 4.994 -0.309 RESID 126 (D): C 175.550 175.550 175.100 0.450 RESID 126 (D): CA 53.550 53.550 53.130 0.420 RESID 126 (D): CB 40.850 40.850 41.659 -0.809 RESID 126 (D): H 8.538 8.538 8.076 0.462 RESID 127 (L): N 126.040 126.040 121.148 4.892 RESID 127 (L): HA 4.715 4.715 5.077 -0.362 RESID 127 (L): C 179.010 179.010 177.724 1.286 RESID 127 (L): CA 54.920 54.920 53.493 1.427 RESID 127 (L): CB 40.180 40.180 41.588 -1.408 RESID 127 (L): H 7.633 7.633 7.991 -0.358 RESID 128 (T): N 117.300 117.300 114.927 2.373 RESID 128 (T): HA 3.431 3.431 4.255 -0.824 RESID 128 (T): C 176.060 176.060 176.238 -0.178 RESID 128 (T): CA 66.910 66.910 65.378 1.532 RESID 128 (T): CB 69.320 69.320 68.531 0.789 RESID 128 (T): H 8.946 8.946 8.011 0.935 RESID 129 (S): N 114.130 114.130 118.940 -4.810 RESID 129 (S): HA 4.438 4.438 4.348 0.090 RESID 129 (S): C 173.830 173.830 174.807 -0.977 RESID 129 (S): CA 58.980 58.980 59.101 -0.121 RESID 129 (S): CB 63.840 63.840 63.424 0.416 RESID 129 (S): H 8.562 8.562 7.998 0.564 RESID 130 (V): N 122.310 122.310 121.585 0.725 RESID 130 (V): HA 4.022 4.022 3.813 0.209 RESID 130 (V): C 175.000 175.000 176.358 -1.358 RESID 130 (V): CA 62.590 62.590 63.259 -0.669 RESID 130 (V): CB 31.930 31.930 30.941 0.989 RESID 130 (V): H 7.425 7.425 7.650 -0.225 RESID 133 (P): C 177.250 177.250 177.217 0.033 RESID 133 (P): CA 64.420 64.420 65.102 -0.682 RESID 133 (P): CB 32.260 32.260 32.084 0.176 RESID 134 (D): N 117.360 117.360 117.374 -0.014 RESID 134 (D): HA 4.846 4.846 4.785 0.061 RESID 134 (D): C 175.760 175.760 175.841 -0.081 RESID 134 (D): CA 53.940 53.940 52.664 1.276 RESID 134 (D): CB 41.870 41.870 41.718 0.152 RESID 134 (D): H 8.348 8.348 8.693 -0.345 RESID 135 (A): N 123.540 123.540 122.359 1.181 RESID 135 (A): HA 4.283 4.283 4.550 -0.267 RESID 135 (A): C 176.200 176.200 176.537 -0.337 RESID 135 (A): CA 54.270 54.270 52.323 1.947 RESID 135 (A): CB 19.890 19.890 20.228 -0.338 RESID 135 (A): H 7.338 7.338 7.459 -0.121 RESID 136 (D): N 124.730 124.730 120.999 3.731 RESID 136 (D): HA 4.669 4.669 5.418 -0.749 RESID 136 (D): C 173.480 173.480 175.024 -1.544 RESID 136 (D): CA 53.220 53.220 53.528 -0.308 RESID 136 (D): CB 42.540 42.540 45.430 -2.890 RESID 136 (D): H 8.066 8.066 7.956 0.110 RESID 137 (V): N 125.150 125.150 123.015 2.135 RESID 137 (V): HA 5.207 5.207 4.861 0.346 RESID 137 (V): C 174.550 174.550 174.693 -0.143 RESID 137 (V): CA 61.020 61.020 60.980 0.040 RESID 137 (V): CB 33.350 33.350 33.219 0.131 RESID 137 (V): H 8.764 8.764 9.180 -0.416 RESID 138 (E): N 126.880 126.880 128.302 -1.422 RESID 138 (E): HA 5.424 5.424 5.577 -0.153 RESID 138 (E): C 173.470 173.470 174.791 -1.321 RESID 138 (E): CA 55.250 55.250 54.635 0.615 RESID 138 (E): CB 36.250 36.250 32.649 3.601 RESID 138 (E): H 8.521 8.521 9.263 -0.742 RESID 139 (L): N 126.920 126.920 129.155 -2.235 RESID 139 (L): HA 5.597 5.597 5.588 0.009 RESID 139 (L): C 174.620 174.620 175.200 -0.580 RESID 139 (L): CA 53.480 53.480 53.356 0.124 RESID 139 (L): CB 46.330 46.330 45.578 0.752 RESID 139 (L): H 8.917 8.917 9.351 -0.434 RESID 140 (T): N 124.170 124.170 124.929 -0.759 RESID 140 (T): HA 5.452 5.452 5.121 0.331 RESID 140 (T): C 173.350 173.350 173.139 0.211 RESID 140 (T): CA 62.520 62.520 61.617 0.903 RESID 140 (T): CB 71.080 71.080 70.005 1.075 RESID 140 (T): H 9.026 9.026 9.409 -0.383 RESID 141 (V): N 126.100 126.100 128.865 -2.765 RESID 141 (V): HA 4.803 4.803 5.234 -0.431 RESID 141 (V): C 172.450 172.450 174.022 -1.572 RESID 141 (V): CA 61.150 61.150 60.984 0.166 RESID 141 (V): CB 35.100 35.100 33.578 1.522 RESID 141 (V): H 9.670 9.670 9.344 0.326 RESID 142 (A): N 129.650 129.650 130.266 -0.616 RESID 142 (A): HA 5.301 5.301 5.013 0.288 RESID 142 (A): C 175.870 175.870 175.634 0.236 RESID 142 (A): CA 50.470 50.470 49.894 0.577 RESID 142 (A): CB 21.710 21.710 21.341 0.369 RESID 142 (A): H 8.770 8.770 9.175 -0.405 RESID 143 (F): N 120.760 120.760 118.329 2.431 RESID 143 (F): HA 4.665 4.665 5.684 -1.019 RESID 143 (F): C 174.760 174.760 173.805 0.955 RESID 143 (F): CA 56.490 56.490 54.243 2.247 RESID 143 (F): CB 41.260 41.260 41.574 -0.314 RESID 143 (F): H 9.313 9.313 8.845 0.468 RESID 144 (P): HA 4.607 4.607 4.446 0.161 RESID 144 (P): C 174.230 174.230 175.787 -1.557 RESID 144 (P): CA 63.440 63.440 63.376 0.064 RESID 144 (P): CB 30.500 30.500 29.476 1.024 RESID 145 (A): N 119.630 119.630 121.784 -2.154 RESID 145 (A): HA 4.407 4.407 4.847 -0.440 RESID 145 (A): C 174.040 174.040 175.580 -1.540 RESID 145 (A): CA 50.400 50.400 51.115 -0.715 RESID 145 (A): CB 23.810 23.810 20.998 2.812 RESID 145 (A): H 7.234 7.234 8.428 -1.194 RESID 146 (A): N 117.290 117.290 120.669 -3.379 RESID 146 (A): HA 3.677 3.677 4.897 -1.220 RESID 146 (A): C 177.360 177.360 174.895 2.465 RESID 146 (A): CA 53.220 53.220 52.333 0.887 RESID 146 (A): CB 18.670 18.670 21.322 -2.652 RESID 146 (A): H 8.190 8.190 8.172 0.018 RESID 147 (V): N 120.660 120.660 122.470 -1.810 RESID 147 (V): HA 3.971 3.971 4.331 -0.360 RESID 147 (V): C 177.840 177.840 175.910 1.930 RESID 147 (V): CA 62.520 62.520 60.962 1.558 RESID 147 (V): CB 32.600 32.600 34.565 -1.965 RESID 147 (V): H 8.153 8.153 8.801 -0.648 RESID 148 (T): N 121.820 121.820 121.460 0.360 RESID 148 (T): HA 4.250 4.250 4.566 -0.316 RESID 148 (T): C 175.570 175.570 175.291 0.279 RESID 148 (T): CA 63.110 63.110 62.556 0.554 RESID 148 (T): CB 68.780 68.780 70.028 -1.248 RESID 148 (T): H 9.060 9.060 8.753 0.307 RESID 149 (S): N 114.900 114.900 116.244 -1.344 RESID 149 (S): HA 4.604 4.604 4.796 -0.192 RESID 149 (S): C 172.740 172.740 172.048 0.692 RESID 149 (S): CA 57.670 57.670 58.561 -0.891 RESID 149 (S): CB 65.060 65.060 66.089 -1.029 RESID 149 (S): H 7.277 7.277 8.113 -0.836 RESID 150 (T): N 117.480 117.480 116.490 0.990 RESID 150 (T): HA 5.180 5.180 4.704 0.476 RESID 150 (T): C 171.280 171.280 173.105 -1.825 RESID 150 (T): CA 60.880 60.880 60.557 0.323 RESID 150 (T): CB 68.780 68.780 70.501 -1.721 RESID 150 (T): H 8.391 8.391 8.289 0.102 RESID 151 (N): N 122.630 122.630 124.627 -1.997 RESID 151 (N): HA 5.208 5.208 5.107 0.101 RESID 151 (N): C 176.840 176.840 174.260 2.580 RESID 151 (N): CA 52.370 52.370 51.630 0.740 RESID 151 (N): CB 38.760 38.760 39.031 -0.271 RESID 151 (N): H 8.258 8.258 8.949 -0.691 RESID 152 (G): N 112.460 112.460 111.161 1.299 RESID 152 (G): C 171.530 171.530 172.256 -0.726 RESID 152 (G): CA 42.610 42.610 45.595 -2.985 RESID 152 (G): H 8.936 8.936 7.888 1.048 RESID 153 (D): N 118.450 118.450 123.134 -4.684 RESID 153 (D): HA 4.641 4.641 4.868 -0.227 RESID 153 (D): C 175.820 175.820 174.929 0.891 RESID 153 (D): CA 53.480 53.480 52.233 1.246 RESID 153 (D): CB 41.800 41.800 41.480 0.320 RESID 153 (D): H 8.152 8.152 7.829 0.324 RESID 154 (R): N 125.660 125.660 124.757 0.903 RESID 154 (R): HA 4.671 4.671 4.242 0.429 RESID 154 (R): C 176.270 176.270 175.751 0.519 RESID 154 (R): CA 55.970 55.970 56.138 -0.168 RESID 154 (R): CB 29.290 29.290 29.372 -0.082 RESID 154 (R): H 8.461 8.461 8.497 -0.036 RESID 155 (I): N 126.290 126.290 124.366 1.924 RESID 155 (I): HA 4.029 4.029 3.952 0.077 RESID 155 (I): C 176.730 176.730 176.794 -0.064 RESID 155 (I): CA 63.310 63.310 62.945 0.365 RESID 155 (I): CB 37.940 37.940 38.666 -0.726 RESID 155 (I): H 8.199 8.199 8.427 -0.228 RESID 156 (E): N 119.650 119.650 117.865 1.785 RESID 156 (E): HA 4.663 4.663 4.690 -0.027 RESID 156 (E): C 174.910 174.910 175.076 -0.166 RESID 156 (E): CA 54.460 54.460 52.953 1.507 RESID 156 (E): CB 31.790 31.790 29.615 2.175 RESID 156 (E): H 8.380 8.380 7.881 0.499 RESID 157 (P): HA 4.120 4.120 4.388 -0.268 RESID 157 (P): C 177.710 177.710 176.301 1.409 RESID 157 (P): CA 66.910 66.910 64.534 2.376 RESID 157 (P): CB 31.380 31.380 31.864 -0.484 RESID 158 (E): N 112.170 112.170 113.823 -1.653 RESID 158 (E): HA 4.541 4.541 4.327 0.214 RESID 158 (E): C 174.890 174.890 174.089 0.801 RESID 158 (E): CA 57.080 57.080 55.504 1.576 RESID 158 (E): CB 30.370 30.370 30.338 0.032 RESID 158 (E): H 8.514 8.514 8.546 -0.032 RESID 159 (V): N 118.090 118.090 120.208 -2.118 RESID 159 (V): HA 5.244 5.244 4.595 0.649 RESID 159 (V): C 174.260 174.260 173.745 0.515 RESID 159 (V): CA 61.870 61.870 61.631 0.239 RESID 159 (V): CB 35.240 35.240 35.316 -0.076 RESID 159 (V): H 7.489 7.489 7.262 0.227 RESID 160 (V): N 124.000 124.000 126.465 -2.465 RESID 160 (V): HA 4.897 4.897 4.548 0.349 RESID 160 (V): C 172.900 172.900 173.444 -0.544 RESID 160 (V): CA 59.050 59.050 59.900 -0.850 RESID 160 (V): CB 35.040 35.040 35.298 -0.258 RESID 160 (V): H 9.061 9.061 8.929 0.132 RESID 161 (Q): N 124.850 124.850 122.912 1.938 RESID 161 (Q): HA 5.669 5.669 5.399 0.270 RESID 161 (Q): C 174.090 174.090 173.746 0.344 RESID 161 (Q): CA 53.870 53.870 53.792 0.078 RESID 161 (Q): CB 36.590 36.590 33.323 3.267 RESID 161 (Q): H 8.729 8.729 8.619 0.110 RESID 162 (W): N 125.290 125.290 125.390 -0.100 RESID 162 (W): HA 4.932 4.932 5.024 -0.092 RESID 162 (W): C 174.970 174.970 175.021 -0.051 RESID 162 (W): CA 58.980 58.980 55.799 3.181 RESID 162 (W): CB 33.210 33.210 32.526 0.683 RESID 162 (W): H 9.737 9.737 9.520 0.217 RESID 163 (K): N 124.450 124.450 125.188 -0.738 RESID 163 (K): HA 4.949 4.949 5.331 -0.382 RESID 163 (K): C 176.600 176.600 175.109 1.491 RESID 163 (K): CA 55.380 55.380 54.609 0.771 RESID 163 (K): CB 32.200 32.200 32.824 -0.624 RESID 163 (K): H 8.607 8.607 8.506 0.101 RESID 164 (L): N 126.720 126.720 125.818 0.902 RESID 164 (L): HA 4.412 4.412 4.697 -0.285 RESID 164 (L): C 176.240 176.240 175.922 0.318 RESID 164 (L): CA 55.710 55.710 53.181 2.529 RESID 164 (L): CB 42.070 42.070 43.676 -1.607 RESID 164 (L): H 8.421 8.421 9.130 -0.709 RESID 165 (K): N 124.100 124.100 122.181 1.919 RESID 165 (K): HA 4.567 4.567 5.023 -0.456 RESID 165 (K): C 174.700 174.700 174.498 0.202 RESID 165 (K): CA 54.140 54.140 53.096 1.044 RESID 165 (K): CB 33.070 33.070 34.458 -1.388 RESID 165 (K): H 8.478 8.478 8.703 -0.225 RESID 166 (P): HA 4.308 4.308 4.539 -0.231 RESID 166 (P): C 176.680 176.680 178.210 -1.530 RESID 166 (P): CA 63.570 63.570 62.760 0.810 RESID 166 (P): CB 32.940 32.940 32.417 0.523 RESID 167 (G): N 108.330 108.330 109.009 -0.679 RESID 167 (G): C 173.420 173.420 173.960 -0.540 RESID 167 (G): CA 46.210 46.210 45.784 0.426 RESID 167 (G): H 7.569 7.569 8.518 -0.949 RESID 168 (V): N 109.980 109.980 119.519 -9.539 RESID 168 (V): HA 4.788 4.788 4.420 0.368 RESID 168 (V): C 176.480 176.480 174.742 1.738 RESID 168 (V): CA 59.050 59.050 60.255 -1.206 RESID 168 (V): CB 37.200 37.200 33.861 3.338 RESID 168 (V): H 6.866 6.866 7.577 -0.711 RESID 169 (V): N 125.260 125.260 124.500 0.760 RESID 169 (V): HA 4.753 4.753 4.679 0.074 RESID 169 (V): C 176.760 176.760 175.557 1.203 RESID 169 (V): CA 62.650 62.650 60.618 2.031 RESID 169 (V): CB 32.150 32.150 33.429 -1.279 RESID 169 (V): H 8.860 8.860 8.346 0.514 RESID 170 (S): N 124.570 124.570 122.697 1.873 RESID 170 (S): HA 4.986 4.986 4.954 0.032 RESID 170 (S): C 172.580 172.580 172.479 0.101 RESID 170 (S): CA 59.120 59.120 57.481 1.639 RESID 170 (S): CB 66.220 66.220 66.581 -0.361 RESID 170 (S): H 8.861 8.861 8.592 0.269 RESID 171 (T): N 114.410 114.410 114.972 -0.562 RESID 171 (T): HA 4.854 4.854 4.940 -0.086 RESID 171 (T): C 174.240 174.240 174.167 0.073 RESID 171 (T): CA 60.820 60.820 60.571 0.249 RESID 171 (T): CB 71.260 71.260 70.026 1.234 RESID 171 (T): H 8.426 8.426 8.327 0.099 RESID 172 (M): N 123.120 123.120 125.319 -2.199 RESID 172 (M): HA 4.641 4.641 4.831 -0.190 RESID 172 (M): C 174.230 174.230 173.894 0.336 RESID 172 (M): CA 55.380 55.380 54.056 1.324 RESID 172 (M): CB 35.690 35.690 34.461 1.229 RESID 172 (M): H 8.340 8.340 9.008 -0.668 RESID 173 (S): N 116.190 116.190 119.883 -3.693 RESID 173 (S): HA 5.369 5.369 5.309 0.060 RESID 173 (S): C 174.750 174.750 172.897 1.853 RESID 173 (S): CA 56.890 56.890 57.164 -0.275 RESID 173 (S): CB 65.960 65.960 67.583 -1.623 RESID 173 (S): H 8.587 8.587 8.600 -0.013 RESID 174 (A): N 127.330 127.330 124.891 2.439 RESID 174 (A): HA 5.387 5.387 5.184 0.203 RESID 174 (A): C 174.260 174.260 174.962 -0.702 RESID 174 (A): CA 52.700 52.700 51.832 0.868 RESID 174 (A): CB 23.370 23.370 22.848 0.522 RESID 174 (A): H 9.026 9.026 9.139 -0.113 RESID 175 (Q): N 117.210 117.210 121.895 -4.685 RESID 175 (Q): HA 5.610 5.610 5.650 -0.040 RESID 175 (Q): C 173.590 173.590 174.417 -0.827 RESID 175 (Q): CA 54.400 54.400 54.329 0.071 RESID 175 (Q): CB 33.200 33.200 33.053 0.147 RESID 175 (Q): H 8.379 8.379 9.214 -0.835 RESID 176 (A): N 122.060 122.060 124.986 -2.926 RESID 176 (A): HA 4.656 4.656 4.793 -0.137 RESID 176 (A): C 174.200 174.200 174.753 -0.553 RESID 176 (A): CA 51.710 51.710 51.297 0.413 RESID 176 (A): CB 24.360 24.360 22.841 1.519 RESID 176 (A): H 8.749 8.749 9.192 -0.443 RESID 177 (R): N 119.960 119.960 119.830 0.130 RESID 177 (R): HA 5.534 5.534 4.379 1.155 RESID 177 (R): C 176.370 176.370 174.638 1.732 RESID 177 (R): CA 54.660 54.660 55.650 -0.990 RESID 177 (R): CB 32.610 32.610 31.177 1.433 RESID 177 (R): H 7.795 7.795 7.807 -0.012 RESID 178 (Y): N 121.900 121.900 123.822 -1.922 RESID 178 (Y): HA 4.692 4.692 4.714 -0.022 RESID 178 (Y): C 173.740 173.740 175.176 -1.436 RESID 178 (Y): CA 58.260 58.260 56.585 1.675 RESID 178 (Y): CB 37.850 37.850 41.913 -4.062 RESID 178 (Y): H 8.574 8.574 8.746 -0.172 RESID 179 (T): N 116.560 116.560 121.985 -5.425 RESID 179 (T): HA 3.723 3.723 4.265 -0.542 RESID 179 (T): C 173.170 173.170 174.326 -1.156 RESID 179 (T): CA 63.770 63.770 63.319 0.452 RESID 179 (T): CB 70.610 70.610 68.972 1.638 RESID 179 (T): H 8.254 8.254 8.713 -0.459 RESID 180 (D): N 125.790 125.790 127.245 -1.455 RESID 180 (D): HA 4.296 4.296 4.707 -0.411 RESID 180 (D): C 175.690 175.690 176.056 -0.366 RESID 180 (D): CA 51.910 51.910 51.792 0.118 RESID 180 (D): CB 41.980 41.980 42.802 -0.822 RESID 180 (D): H 8.175 8.175 8.630 -0.455 RESID 181 (P): HA 4.337 4.337 4.313 0.024 RESID 181 (P): C 177.880 177.880 177.524 0.356 RESID 181 (P): CA 64.490 64.490 64.469 0.021 RESID 181 (P): CB 32.220 32.220 32.269 -0.049 RESID 182 (N): N 117.380 117.380 113.719 3.661 RESID 182 (N): HA 4.651 4.651 4.690 -0.039 RESID 182 (N): C 175.950 175.950 175.270 0.680 RESID 182 (N): CA 54.590 54.590 53.802 0.788 RESID 182 (N): CB 39.030 39.030 39.158 -0.128 RESID 182 (N): H 8.539 8.539 8.554 -0.015 RESID 183 (T): N 112.320 112.320 108.601 3.719 RESID 183 (T): HA 4.313 4.313 3.885 0.428 RESID 183 (T): C 174.800 174.800 173.600 1.200 RESID 183 (T): CA 62.520 62.520 63.577 -1.056 RESID 183 (T): CB 70.020 70.020 66.585 3.435 RESID 183 (T): H 7.733 7.733 7.968 -0.235 RESID 184 (R): N 123.680 123.680 120.970 2.710 RESID 184 (R): HA 4.378 4.378 4.538 -0.160 RESID 184 (R): H 7.902 7.902 7.798 0.104 N HA C CA CB H RESID 17 (E): -2.127 0.424 0.087 -0.780 0.653 -0.434 RESID 18 (N): 3.226 0.128 0.288 -0.764 1.266 -0.297 RESID 19 (L): 4.512 0.204 0.584 -0.380 2.014 -0.658 RESID 20 (Y): -0.763 0.139 -1.595 -1.862 0.300 -0.165 RESID 21 (F): 7.116 -0.388 -0.096 1.420 -0.080 0.617 RESID 22 (Q): 1.911 0.455 0.399 -1.657 2.431 0.059 RESID 23 (G): 3.168 ----- 0.187 0.057 ----- -0.725 RESID 26 (L): ----- 0.507 0.756 0.268 5.475 ----- RESID 27 (R): 6.416 -0.130 -0.466 0.948 1.036 0.178 RESID 28 (V): 1.379 0.133 1.482 0.197 -0.782 0.377 RESID 29 (R): -3.123 -0.075 0.092 0.340 0.695 -0.356 RESID 30 (A): -2.456 0.285 -0.251 0.056 1.387 -0.426 RESID 31 (S): -1.467 -0.157 0.727 -0.202 0.049 -0.087 RESID 32 (I): -2.633 0.454 1.258 -0.368 -0.281 -0.393 RESID 33 (T): 1.287 -0.462 -0.422 0.280 0.457 0.582 RESID 34 (I): -0.169 -0.378 1.368 1.598 -0.057 -0.404 RESID 35 (S): -0.339 -0.120 0.553 0.745 2.064 0.286 RESID 36 (P): ----- ----- -0.909 0.232 -0.130 ----- RESID 37 (D): -2.727 0.043 -2.660 -0.396 -0.400 -0.580 RESID 38 (D): -0.684 -0.344 -1.390 0.447 -3.465 0.385 RESID 39 (L): -5.987 -0.153 3.234 -1.067 1.013 -0.271 RESID 40 (V): -6.459 0.266 0.155 0.595 0.333 0.723 RESID 41 (S): 1.611 0.250 -1.184 -0.091 0.597 -0.135 RESID 42 (G): 2.258 ----- 0.014 1.636 ----- -0.373 RESID 43 (E): -0.671 0.168 0.255 -0.035 0.865 -0.419 RESID 44 (I): -1.165 0.160 -0.281 -0.298 2.745 0.121 RESID 45 (I): -1.886 -0.288 0.199 1.254 1.391 -0.247 RESID 46 (A): -2.240 0.136 -1.703 0.647 0.133 -0.565 RESID 47 (A): -1.275 0.356 -1.497 0.592 2.231 0.048 RESID 48 (A): -3.855 0.503 -0.900 1.336 2.131 0.857 RESID 53 (S): ----- ----- -0.001 0.204 0.528 ----- RESID 54 (K): 1.832 0.033 0.031 -0.506 0.115 0.181 RESID 55 (D): 0.283 -0.224 0.974 0.587 1.318 -0.513 RESID 56 (T): -4.031 -0.137 2.549 0.878 0.047 0.493 RESID 57 (G): -0.894 ----- -0.502 0.688 ----- 0.645 RESID 58 (P): ----- -0.343 0.040 0.987 -1.167 ----- RESID 59 (A): 3.491 -0.138 0.148 0.173 0.541 0.413 RESID 60 (L): -0.583 0.410 -1.379 -1.127 -0.097 -0.037 RESID 61 (D): -4.043 -0.159 1.557 0.487 0.247 -0.787 RESID 62 (G): 0.272 ----- -0.591 0.235 ----- 0.429 RESID 63 (D): 0.643 0.248 0.637 0.757 1.548 -0.017 RESID 64 (V): -4.835 -0.130 1.067 -0.643 0.940 -0.347 RESID 65 (P): ----- 0.179 ----- ----- ----- ----- RESID 66 (F): 0.600 0.273 ----- ----- ----- -1.372 RESID 67 (S): -1.406 -0.031 -1.158 0.551 ----- -0.224 RESID 68 (Q): 1.593 0.258 0.355 0.030 -0.727 0.684 RESID 69 (K): 1.620 0.083 -0.433 1.642 0.314 0.152 RESID 70 (V): -3.128 0.457 -1.445 -0.433 2.390 -0.063 RESID 71 (A): -2.801 0.089 0.918 0.588 1.158 -0.238 RESID 72 (V): 1.707 0.201 -0.070 0.084 0.295 0.390 RESID 73 (S): 2.240 0.130 1.035 0.836 1.287 0.226 RESID 74 (N): -0.242 0.013 0.264 1.677 -0.279 0.331 RESID 75 (Y): 1.999 -0.232 -0.442 -0.624 1.563 -0.741 RESID 76 (D): -0.890 -0.119 0.428 0.214 -0.286 -0.248 RESID 77 (S): -3.376 -0.217 1.330 1.244 1.197 -0.746 RESID 78 (D): 1.201 -0.077 -1.408 0.718 -0.181 0.200 RESID 79 (G): 1.770 ----- 0.311 0.056 ----- 0.463 RESID 80 (Y): -1.336 -0.569 0.417 0.593 -0.064 0.278 RESID 81 (V): -1.356 -0.195 0.534 0.114 1.332 0.067 RESID 82 (G): -3.156 ----- 1.849 1.262 ----- -0.782 RESID 83 (S): 7.551 0.063 -3.173 1.465 1.237 0.476 RESID 84 (Q): 1.656 -0.076 -0.612 -0.233 -0.676 -0.088 RESID 85 (A): -0.542 0.477 0.721 -0.527 1.257 0.226 RESID 86 (V): -5.591 0.028 0.362 0.016 2.443 -0.390 RESID 87 (F): -3.431 0.478 0.400 -0.417 0.152 -0.700 RESID 88 (S): -1.594 0.331 -1.365 0.094 -0.418 -0.274 RESID 89 (D): 0.743 -0.279 0.947 0.406 -1.448 -0.129 RESID 90 (L): 4.538 -0.688 1.314 2.502 -2.065 1.246 RESID 91 (T): -2.434 -0.466 0.492 2.267 -0.158 -0.040 RESID 92 (F): -4.509 0.178 3.448 -2.728 -3.271 0.470 RESID 93 (A): -0.756 0.200 1.601 0.412 0.231 0.119 RESID 94 (E): -0.150 -0.156 -0.785 0.587 1.060 -0.141 RESID 95 (L): -4.609 -0.151 1.718 0.474 ----- -0.161 RESID 96 (P): ----- ----- 0.802 0.419 0.500 ----- RESID 97 (Q): -3.984 0.083 -0.676 -1.184 0.229 -0.248 RESID 98 (L): 4.516 -0.554 0.358 0.409 1.224 -0.221 RESID 99 (A): -4.276 -0.228 -2.508 0.056 0.383 -0.297 RESID 100 (N): -5.383 -0.064 -1.714 -1.454 0.733 -0.433 RESID 101 (M): -3.777 -0.306 -2.464 0.152 2.871 0.144 RESID 102 (N): -3.050 0.375 -2.608 -2.492 4.793 -0.773 RESID 103 (S): ----- ----- -0.571 -0.031 0.533 ----- RESID 104 (D): -0.588 0.303 -0.867 -0.032 0.357 0.861 RESID 105 (A): 2.876 -0.197 -1.360 -0.651 -1.098 0.192 RESID 106 (A): -0.260 -0.299 0.446 2.245 -1.949 -0.310 RESID 107 (G): -0.959 ----- 0.983 0.547 ----- 0.082 RESID 108 (V): 7.453 -0.431 0.395 2.795 -1.329 0.591 RESID 109 (N): 4.595 0.019 -0.850 0.493 1.110 -0.055 RESID 110 (L): -2.204 0.192 -2.009 0.845 1.671 -0.732 RESID 111 (S): -2.433 -0.124 0.247 -0.135 1.175 -0.114 RESID 112 (L): 6.999 -0.225 -0.135 -0.817 0.400 0.339 RESID 113 (R): -0.031 -0.090 -1.212 0.875 -0.926 -0.769 RESID 114 (R): 1.746 0.537 -0.372 -1.345 1.775 0.264 RESID 115 (N): 3.267 0.048 0.241 0.130 0.550 0.387 RESID 116 (G): 1.648 ----- ----- ----- ----- 0.653 RESID 117 (N): 2.315 -0.345 -2.453 0.450 -1.159 0.347 RESID 118 (I): 3.620 -0.153 1.054 0.534 -1.356 -0.201 RESID 119 (V): 4.239 -0.127 -1.031 1.542 0.153 -0.251 RESID 120 (I): 3.071 -0.195 1.054 1.464 2.318 -0.283 RESID 121 (L): 3.000 0.206 1.139 0.392 0.024 0.222 RESID 122 (E): 3.143 -0.068 0.235 1.090 0.993 -0.543 RESID 123 (G): -0.261 ----- -0.091 1.513 ----- -0.347 RESID 124 (R): 1.667 -0.084 -0.645 1.180 -0.835 -0.036 RESID 125 (A): 0.013 0.194 -0.521 0.225 0.650 -0.259 RESID 126 (D): -4.621 -0.309 0.450 0.420 -0.809 0.462 RESID 127 (L): 4.892 -0.362 1.286 1.427 -1.408 -0.358 RESID 128 (T): 2.373 -0.824 -0.178 1.532 0.789 0.935 RESID 129 (S): -4.810 0.090 -0.977 -0.121 0.416 0.564 RESID 130 (V): 0.725 0.209 -1.358 -0.669 0.989 -0.225 RESID 133 (P): ----- ----- 0.033 -0.682 0.176 ----- RESID 134 (D): -0.014 0.061 -0.081 1.276 0.152 -0.345 RESID 135 (A): 1.181 -0.267 -0.337 1.947 -0.338 -0.121 RESID 136 (D): 3.731 -0.749 -1.544 -0.308 -2.890 0.110 RESID 137 (V): 2.135 0.346 -0.143 0.040 0.131 -0.416 RESID 138 (E): -1.422 -0.153 -1.321 0.615 3.601 -0.742 RESID 139 (L): -2.235 0.009 -0.580 0.124 0.752 -0.434 RESID 140 (T): -0.759 0.331 0.211 0.903 1.075 -0.383 RESID 141 (V): -2.765 -0.431 -1.572 0.166 1.522 0.326 RESID 142 (A): -0.616 0.288 0.236 0.577 0.369 -0.405 RESID 143 (F): 2.431 -1.019 0.955 2.247 -0.314 0.468 RESID 144 (P): ----- 0.161 -1.557 0.064 1.024 ----- RESID 145 (A): -2.154 -0.440 -1.540 -0.715 2.812 -1.194 RESID 146 (A): -3.379 -1.220 2.465 0.887 -2.652 0.018 RESID 147 (V): -1.810 -0.360 1.930 1.558 -1.965 -0.648 RESID 148 (T): 0.360 -0.316 0.279 0.554 -1.248 0.307 RESID 149 (S): -1.344 -0.192 0.692 -0.891 -1.029 -0.836 RESID 150 (T): 0.990 0.476 -1.825 0.323 -1.721 0.102 RESID 151 (N): -1.997 0.101 2.580 0.740 -0.271 -0.691 RESID 152 (G): 1.299 ----- -0.726 -2.985 ----- 1.048 RESID 153 (D): -4.684 -0.227 0.891 1.246 0.320 0.324 RESID 154 (R): 0.903 0.429 0.519 -0.168 -0.082 -0.036 RESID 155 (I): 1.924 0.077 -0.064 0.365 -0.726 -0.228 RESID 156 (E): 1.785 -0.027 -0.166 1.507 2.175 0.499 RESID 157 (P): ----- -0.268 1.409 2.376 -0.484 ----- RESID 158 (E): -1.653 0.214 0.801 1.576 0.032 -0.032 RESID 159 (V): -2.118 0.649 0.515 0.239 -0.076 0.227 RESID 160 (V): -2.465 0.349 -0.544 -0.850 -0.258 0.132 RESID 161 (Q): 1.938 0.270 0.344 0.078 3.267 0.110 RESID 162 (W): -0.100 -0.092 -0.051 3.181 0.683 0.217 RESID 163 (K): -0.738 -0.382 1.491 0.771 -0.624 0.101 RESID 164 (L): 0.902 -0.285 0.318 2.529 -1.607 -0.709 RESID 165 (K): 1.919 -0.456 0.202 1.044 -1.388 -0.225 RESID 166 (P): ----- -0.231 -1.530 0.810 0.523 ----- RESID 167 (G): -0.679 ----- -0.540 0.426 ----- -0.949 RESID 168 (V): -9.539 0.368 1.738 -1.206 3.338 -0.711 RESID 169 (V): 0.760 0.074 1.203 2.031 -1.279 0.514 RESID 170 (S): 1.873 0.032 0.101 1.639 -0.361 0.269 RESID 171 (T): -0.562 -0.086 0.073 0.249 1.234 0.099 RESID 172 (M): -2.199 -0.190 0.336 1.324 1.229 -0.668 RESID 173 (S): -3.693 0.060 1.853 -0.275 -1.623 -0.013 RESID 174 (A): 2.439 0.203 -0.702 0.868 0.522 -0.113 RESID 175 (Q): -4.685 -0.040 -0.827 0.071 0.147 -0.835 RESID 176 (A): -2.926 -0.137 -0.553 0.413 1.519 -0.443 RESID 177 (R): 0.130 1.155 1.732 -0.990 1.433 -0.012 RESID 178 (Y): -1.922 -0.022 -1.436 1.675 -4.062 -0.172 RESID 179 (T): -5.425 -0.542 -1.156 0.452 1.638 -0.459 RESID 180 (D): -1.455 -0.411 -0.366 0.118 -0.822 -0.455 RESID 181 (P): ----- 0.024 0.356 0.021 -0.049 ----- RESID 182 (N): 3.661 -0.039 0.680 0.788 -0.128 -0.015 RESID 183 (T): 3.719 0.428 1.200 -1.056 3.435 -0.235 RESID 184 (R): 2.710 -0.160 ----- ----- ----- 0.104 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 149 Average Difference: 0.213 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 167 Average Difference: 0.025 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 157 Average Difference: -0.002 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 157 Average Difference: -0.385 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 145 Average Difference: -0.378 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 149 Average Difference: 0.075 +/- 0.463 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 122.113 -1.663 RESID 16 (R): HA 4.257 4.257 4.522 -0.265 RESID 16 (R): C 176.490 176.490 174.681 1.809 RESID 16 (R): CA 56.460 56.460 55.865 0.595 RESID 16 (R): CB 30.980 30.980 32.502 -1.522 RESID 16 (R): H 8.246 8.246 8.139 0.107 RESID 17 (E): N 121.190 121.190 123.115 -1.925 RESID 17 (E): HA 4.178 4.178 4.413 -0.235 RESID 17 (E): C 176.230 176.230 175.514 0.716 RESID 17 (E): CA 57.270 57.270 55.924 1.346 RESID 17 (E): CB 30.180 30.180 30.608 -0.428 RESID 17 (E): H 8.598 8.598 8.483 0.115 RESID 18 (N): N 119.050 119.050 119.005 0.045 RESID 18 (N): HA 4.613 4.613 4.817 -0.204 RESID 18 (N): C 174.970 174.970 174.628 0.342 RESID 18 (N): CA 53.410 53.410 52.728 0.682 RESID 18 (N): CB 39.000 39.000 39.317 -0.317 RESID 18 (N): H 8.347 8.347 8.463 -0.116 RESID 19 (L): N 122.080 122.080 125.633 -3.553 RESID 19 (L): HA 4.180 4.180 4.394 -0.214 RESID 19 (L): C 176.930 176.930 175.871 1.059 RESID 19 (L): CA 55.570 55.570 54.129 1.442 RESID 19 (L): CB 42.620 42.620 42.319 0.301 RESID 19 (L): H 8.022 8.022 8.312 -0.290 RESID 20 (Y): N 119.750 119.750 124.280 -4.530 RESID 20 (Y): HA 4.490 4.490 4.466 0.024 RESID 20 (Y): C 175.560 175.560 175.092 0.468 RESID 20 (Y): CA 57.950 57.950 57.981 -0.031 RESID 20 (Y): CB 38.850 38.850 39.652 -0.802 RESID 20 (Y): H 8.005 8.005 8.198 -0.193 RESID 21 (F): N 121.300 121.300 125.668 -4.368 RESID 21 (F): HA 4.537 4.537 4.744 -0.207 RESID 21 (F): C 175.350 175.350 175.173 0.177 RESID 21 (F): CA 58.210 58.210 57.096 1.114 RESID 21 (F): CB 39.940 39.940 40.889 -0.949 RESID 21 (F): H 8.118 8.118 8.217 -0.099 RESID 22 (Q): N 122.100 122.100 121.457 0.643 RESID 22 (Q): HA 4.257 4.257 4.565 -0.308 RESID 22 (Q): C 175.760 175.760 177.575 -1.815 RESID 22 (Q): CA 56.020 56.020 57.119 -1.099 RESID 22 (Q): CB 29.750 29.750 30.244 -0.493 RESID 22 (Q): H 8.202 8.202 8.597 -0.395 RESID 23 (G): N 108.260 108.260 106.945 1.315 RESID 23 (G): C 173.340 173.340 173.855 -0.515 RESID 23 (G): CA 45.340 45.340 45.514 -0.174 RESID 23 (G): H 7.529 7.529 8.670 -1.141 RESID 26 (L): HA 4.882 4.882 4.493 0.389 RESID 26 (L): C 175.590 175.590 176.591 -1.001 RESID 26 (L): CA 55.430 55.430 55.026 0.404 RESID 26 (L): CB 46.040 46.040 42.233 3.807 RESID 27 (R): N 127.470 127.470 122.330 5.140 RESID 27 (R): HA 5.102 5.102 4.739 0.363 RESID 27 (R): C 173.540 173.540 174.859 -1.319 RESID 27 (R): CA 55.200 55.200 52.503 2.697 RESID 27 (R): CB 34.210 34.210 31.795 2.415 RESID 27 (R): H 9.050 9.050 8.823 0.227 RESID 28 (V): N 126.200 126.200 125.600 0.600 RESID 28 (V): HA 5.181 5.181 4.440 0.741 RESID 28 (V): C 175.070 175.070 174.626 0.444 RESID 28 (V): CA 60.420 60.420 61.937 -1.517 RESID 28 (V): CB 34.950 34.950 32.291 2.659 RESID 28 (V): H 9.256 9.256 8.796 0.460 RESID 29 (R): N 125.660 125.660 127.986 -2.326 RESID 29 (R): HA 5.261 5.261 5.235 0.026 RESID 29 (R): C 174.450 174.450 174.246 0.204 RESID 29 (R): CA 54.090 54.090 54.230 -0.140 RESID 29 (R): CB 34.140 34.140 32.758 1.382 RESID 29 (R): H 8.896 8.896 9.341 -0.445 RESID 30 (A): N 126.340 126.340 129.387 -3.047 RESID 30 (A): HA 5.469 5.469 5.105 0.364 RESID 30 (A): C 175.320 175.320 175.407 -0.087 RESID 30 (A): CA 50.510 50.510 50.475 0.035 RESID 30 (A): CB 22.710 22.710 21.456 1.254 RESID 30 (A): H 8.904 8.904 9.312 -0.408 RESID 31 (S): N 119.770 119.770 121.233 -1.463 RESID 31 (S): HA 5.623 5.623 5.640 -0.017 RESID 31 (S): C 173.740 173.740 173.048 0.692 RESID 31 (S): CA 56.240 56.240 56.150 0.090 RESID 31 (S): CB 64.840 64.840 64.682 0.158 RESID 31 (S): H 8.985 8.985 8.953 0.032 RESID 32 (I): N 121.310 121.310 123.862 -2.552 RESID 32 (I): HA 5.247 5.247 4.831 0.416 RESID 32 (I): C 174.970 174.970 173.987 0.983 RESID 32 (I): CA 59.510 59.510 59.487 0.022 RESID 32 (I): CB 41.850 41.850 42.247 -0.397 RESID 32 (I): H 8.936 8.936 9.354 -0.418 RESID 33 (T): N 122.930 122.930 121.114 1.816 RESID 33 (T): HA 4.881 4.881 5.322 -0.441 RESID 33 (T): C 172.590 172.590 173.017 -0.427 RESID 33 (T): CA 61.930 61.930 61.839 0.091 RESID 33 (T): CB 71.130 71.130 71.065 0.065 RESID 33 (T): H 9.679 9.679 9.108 0.571 RESID 34 (I): N 128.720 128.720 128.629 0.091 RESID 34 (I): HA 4.615 4.615 5.000 -0.385 RESID 34 (I): C 175.170 175.170 174.077 1.093 RESID 34 (I): CA 60.680 60.680 58.915 1.765 RESID 34 (I): CB 40.430 40.430 40.224 0.206 RESID 34 (I): H 8.644 8.644 9.319 -0.675 RESID 35 (S): N 125.340 125.340 125.723 -0.383 RESID 35 (S): HA 4.897 4.897 4.851 0.046 RESID 35 (S): C 173.700 173.700 173.422 0.278 RESID 35 (S): CA 56.370 56.370 56.435 -0.065 RESID 35 (S): CB 64.510 64.510 63.003 1.507 RESID 35 (S): H 9.413 9.413 9.045 0.368 RESID 36 (P): C 175.420 175.420 177.105 -1.685 RESID 36 (P): CA 64.680 64.680 64.736 -0.056 RESID 36 (P): CB 31.770 31.770 31.763 0.007 RESID 37 (D): N 114.040 114.040 117.339 -3.299 RESID 37 (D): HA 4.642 4.642 4.510 0.132 RESID 37 (D): C 173.770 173.770 176.448 -2.678 RESID 37 (D): CA 53.490 53.490 54.187 -0.697 RESID 37 (D): CB 40.490 40.490 40.815 -0.325 RESID 37 (D): H 7.679 7.679 8.404 -0.725 RESID 38 (D): N 116.030 116.030 116.503 -0.473 RESID 38 (D): HA 3.969 3.969 4.259 -0.290 RESID 38 (D): C 172.640 172.640 174.126 -1.486 RESID 38 (D): CA 55.550 55.550 55.135 0.415 RESID 38 (D): CB 36.360 36.360 39.601 -3.241 RESID 38 (D): H 8.368 8.368 8.154 0.214 RESID 39 (L): N 113.820 113.820 117.555 -3.735 RESID 39 (L): HA 5.232 5.232 5.450 -0.218 RESID 39 (L): C 177.910 177.910 174.967 2.943 RESID 39 (L): CA 52.750 52.750 53.684 -0.934 RESID 39 (L): CB 45.250 45.250 43.993 1.257 RESID 39 (L): H 7.086 7.086 7.297 -0.211 RESID 40 (V): N 122.460 122.460 127.023 -4.563 RESID 40 (V): HA 5.035 5.035 4.875 0.160 RESID 40 (V): C 175.160 175.160 175.322 -0.162 RESID 40 (V): CA 62.090 62.090 61.375 0.715 RESID 40 (V): CB 34.410 34.410 33.484 0.925 RESID 40 (V): H 10.020 10.020 9.228 0.792 RESID 41 (S): N 121.400 121.400 118.741 2.659 RESID 41 (S): HA 5.077 5.077 4.779 0.298 RESID 41 (S): C 171.710 171.710 172.818 -1.108 RESID 41 (S): CA 56.500 56.500 56.485 0.015 RESID 41 (S): CB 66.850 66.850 66.234 0.616 RESID 41 (S): H 8.858 8.858 9.089 -0.231 RESID 42 (G): N 108.790 108.790 106.070 2.720 RESID 42 (G): C 170.990 170.990 170.957 0.033 RESID 42 (G): CA 47.100 47.100 45.513 1.587 RESID 42 (G): H 7.738 7.738 8.012 -0.274 RESID 43 (E): N 117.740 117.740 117.835 -0.095 RESID 43 (E): HA 5.418 5.418 5.380 0.038 RESID 43 (E): C 175.080 175.080 174.753 0.327 RESID 43 (E): CA 54.470 54.470 54.868 -0.398 RESID 43 (E): CB 34.550 34.550 33.778 0.772 RESID 43 (E): H 8.506 8.506 8.888 -0.382 RESID 44 (I): N 122.500 122.500 123.307 -0.807 RESID 44 (I): HA 5.020 5.020 4.837 0.183 RESID 44 (I): C 174.100 174.100 174.497 -0.397 RESID 44 (I): CA 59.930 59.930 60.328 -0.398 RESID 44 (I): CB 43.270 43.270 40.294 2.976 RESID 44 (I): H 9.355 9.355 9.214 0.141 RESID 45 (I): N 126.970 126.970 129.063 -2.093 RESID 45 (I): HA 4.211 4.211 4.669 -0.458 RESID 45 (I): C 173.920 173.920 173.693 0.227 RESID 45 (I): CA 60.690 60.690 59.462 1.228 RESID 45 (I): CB 41.580 41.580 40.207 1.373 RESID 45 (I): H 9.053 9.053 9.291 -0.238 RESID 46 (A): N 128.540 128.540 130.770 -2.230 RESID 46 (A): HA 4.950 4.950 5.146 -0.196 RESID 46 (A): C 173.270 173.270 175.036 -1.766 RESID 46 (A): CA 50.840 50.840 49.808 1.032 RESID 46 (A): CB 21.020 21.020 21.105 -0.085 RESID 46 (A): H 8.611 8.611 9.235 -0.624 RESID 47 (A): N 124.920 124.920 126.486 -1.566 RESID 47 (A): HA 5.210 5.210 4.681 0.529 RESID 47 (A): C 173.720 173.720 174.946 -1.226 RESID 47 (A): CA 51.160 51.160 50.370 0.790 RESID 47 (A): CB 24.340 24.340 21.291 3.049 RESID 47 (A): H 9.068 9.068 8.924 0.144 RESID 48 (A): N 120.770 120.770 125.912 -5.142 RESID 48 (A): HA 5.609 5.609 4.913 0.696 RESID 48 (A): C 173.850 173.850 176.104 -2.254 RESID 48 (A): CA 51.160 51.160 49.876 1.284 RESID 48 (A): CB 23.920 23.920 21.979 1.941 RESID 48 (A): H 9.460 9.460 8.816 0.644 RESID 53 (S): C 174.960 174.960 174.961 -0.001 RESID 53 (S): CA 61.450 61.450 60.028 1.422 RESID 53 (S): CB 63.490 63.490 63.282 0.207 RESID 54 (K): N 120.010 120.010 116.746 3.264 RESID 54 (K): HA 4.434 4.434 4.222 0.212 RESID 54 (K): C 176.020 176.020 177.128 -1.108 RESID 54 (K): CA 55.670 55.670 56.764 -1.093 RESID 54 (K): CB 32.790 32.790 32.353 0.437 RESID 54 (K): H 8.065 8.065 7.781 0.284 RESID 55 (D): N 121.500 121.500 121.631 -0.131 RESID 55 (D): HA 4.570 4.570 4.752 -0.182 RESID 55 (D): C 176.210 176.210 175.360 0.850 RESID 55 (D): CA 54.590 54.590 55.200 -0.610 RESID 55 (D): CB 42.120 42.120 41.383 0.737 RESID 55 (D): H 7.342 7.342 7.719 -0.377 RESID 56 (T): N 115.620 115.620 116.889 -1.269 RESID 56 (T): HA 4.351 4.351 4.389 -0.038 RESID 56 (T): C 175.850 175.850 173.181 2.669 RESID 56 (T): CA 61.770 61.770 61.565 0.205 RESID 56 (T): CB 69.370 69.370 69.645 -0.275 RESID 56 (T): H 8.279 8.279 8.346 -0.067 RESID 57 (G): N 109.740 109.740 109.474 0.266 RESID 57 (G): C 171.580 171.580 172.008 -0.428 RESID 57 (G): CA 45.570 45.570 44.659 0.911 RESID 57 (G): H 8.392 8.392 7.705 0.687 RESID 58 (P): HA 4.242 4.242 4.500 -0.258 RESID 58 (P): C 175.250 175.250 175.545 -0.295 RESID 58 (P): CA 63.580 63.580 62.922 0.659 RESID 58 (P): CB 32.650 32.650 32.960 -0.310 RESID 59 (A): N 125.720 125.720 122.111 3.609 RESID 59 (A): HA 4.551 4.551 4.537 0.014 RESID 59 (A): C 177.290 177.290 176.727 0.563 RESID 59 (A): CA 50.910 50.910 50.405 0.505 RESID 59 (A): CB 21.770 21.770 21.168 0.602 RESID 59 (A): H 8.519 8.519 8.015 0.504 RESID 60 (L): N 121.740 121.740 120.510 1.230 RESID 60 (L): HA 4.784 4.784 4.387 0.397 RESID 60 (L): C 175.420 175.420 177.183 -1.763 RESID 60 (L): CA 53.280 53.280 55.007 -1.727 RESID 60 (L): CB 42.590 42.590 41.946 0.644 RESID 60 (L): H 8.363 8.363 8.439 -0.076 RESID 61 (D): N 117.480 117.480 123.071 -5.591 RESID 61 (D): HA 4.559 4.559 4.689 -0.130 RESID 61 (D): C 177.190 177.190 175.447 1.743 RESID 61 (D): CA 53.890 53.890 53.735 0.155 RESID 61 (D): CB 41.170 41.170 41.274 -0.104 RESID 61 (D): H 7.758 7.758 8.532 -0.774 RESID 62 (G): N 109.820 109.820 111.951 -2.131 RESID 62 (G): C 173.360 173.360 173.010 0.350 RESID 62 (G): CA 45.130 45.130 45.034 0.096 RESID 62 (G): H 8.656 8.656 7.708 0.948 RESID 63 (D): N 121.160 121.160 124.887 -3.727 RESID 63 (D): HA 4.502 4.502 4.528 -0.026 RESID 63 (D): C 176.020 176.020 176.175 -0.155 RESID 63 (D): CA 55.100 55.100 54.917 0.183 RESID 63 (D): CB 41.720 41.720 40.268 1.452 RESID 63 (D): H 8.099 8.099 8.287 -0.188 RESID 64 (V): N 114.530 114.530 120.634 -6.104 RESID 64 (V): HA 4.441 4.441 4.461 -0.020 RESID 64 (V): C 175.410 175.410 175.518 -0.108 RESID 64 (V): CA 57.510 57.510 58.767 -1.257 RESID 64 (V): CB 33.800 33.800 31.514 2.286 RESID 64 (V): H 7.721 7.721 7.464 0.257 RESID 65 (P): HA 4.475 4.475 4.183 0.292 RESID 66 (F): N 113.770 113.770 113.734 0.036 RESID 66 (F): HA 5.285 5.285 4.968 0.317 RESID 66 (F): H 5.717 5.717 7.247 -1.530 RESID 67 (S): N 116.550 116.550 117.733 -1.183 RESID 67 (S): HA 4.037 4.037 4.101 -0.064 RESID 67 (S): C 175.300 175.300 176.313 -1.013 RESID 67 (S): CA 63.030 63.030 62.397 0.633 RESID 67 (S): H 7.521 7.521 7.817 -0.296 RESID 68 (Q): N 120.360 120.360 118.591 1.769 RESID 68 (Q): HA 4.421 4.421 4.229 0.192 RESID 68 (Q): C 177.110 177.110 176.862 0.248 RESID 68 (Q): CA 58.130 58.130 58.115 0.015 RESID 68 (Q): CB 27.340 27.340 28.018 -0.678 RESID 68 (Q): H 9.197 9.197 8.479 0.718 RESID 69 (K): N 118.620 118.620 117.191 1.429 RESID 69 (K): HA 4.598 4.598 4.481 0.117 RESID 69 (K): C 175.180 175.180 175.185 -0.005 RESID 69 (K): CA 57.480 57.480 55.996 1.484 RESID 69 (K): CB 34.170 34.170 33.818 0.352 RESID 69 (K): H 8.465 8.465 8.171 0.294 RESID 70 (V): N 117.230 117.230 120.157 -2.927 RESID 70 (V): HA 4.979 4.979 4.698 0.281 RESID 70 (V): C 173.500 173.500 174.146 -0.646 RESID 70 (V): CA 60.820 60.820 60.080 0.740 RESID 70 (V): CB 35.320 35.320 34.300 1.020 RESID 70 (V): H 7.585 7.585 7.586 -0.001 RESID 71 (A): N 129.280 129.280 133.059 -3.779 RESID 71 (A): HA 4.936 4.936 4.793 0.143 RESID 71 (A): C 177.020 177.020 176.209 0.811 RESID 71 (A): CA 51.320 51.320 50.800 0.520 RESID 71 (A): CB 21.190 21.190 19.492 1.698 RESID 71 (A): H 9.009 9.009 9.252 -0.243 RESID 72 (V): N 127.330 127.330 125.539 1.791 RESID 72 (V): HA 5.163 5.163 4.946 0.217 RESID 72 (V): C 175.860 175.860 175.989 -0.129 RESID 72 (V): CA 61.880 61.880 61.748 0.132 RESID 72 (V): CB 33.630 33.630 33.484 0.146 RESID 72 (V): H 9.082 9.082 8.596 0.486 RESID 73 (S): N 122.040 122.040 120.222 1.818 RESID 73 (S): HA 4.951 4.951 4.764 0.187 RESID 73 (S): C 173.460 173.460 172.402 1.058 RESID 73 (S): CA 57.220 57.220 57.133 0.087 RESID 73 (S): CB 66.700 66.700 65.281 1.419 RESID 73 (S): H 9.520 9.520 9.165 0.355 RESID 74 (N): N 119.030 119.030 118.927 0.103 RESID 74 (N): HA 5.005 5.005 4.837 0.168 RESID 74 (N): C 174.040 174.040 174.022 0.018 RESID 74 (N): CA 54.590 54.590 53.280 1.310 RESID 74 (N): CB 39.580 39.580 39.669 -0.089 RESID 74 (N): H 8.713 8.713 8.433 0.280 RESID 75 (Y): N 124.580 124.580 122.122 2.458 RESID 75 (Y): HA 4.582 4.582 4.567 0.015 RESID 75 (Y): C 173.570 173.570 173.651 -0.081 RESID 75 (Y): CA 57.480 57.480 57.558 -0.078 RESID 75 (Y): CB 42.490 42.490 40.584 1.906 RESID 75 (Y): H 8.409 8.409 9.100 -0.691 RESID 76 (D): N 128.860 128.860 130.806 -1.946 RESID 76 (D): HA 5.093 5.093 5.075 0.018 RESID 76 (D): C 174.750 174.750 174.301 0.449 RESID 76 (D): CA 53.420 53.420 53.529 -0.109 RESID 76 (D): CB 41.880 41.880 42.611 -0.731 RESID 76 (D): H 8.057 8.057 8.321 -0.264 RESID 77 (S): N 117.800 117.800 121.370 -3.570 RESID 77 (S): HA 4.373 4.373 4.596 -0.223 RESID 77 (S): C 174.680 174.680 173.239 1.441 RESID 77 (S): CA 58.980 58.980 58.172 0.808 RESID 77 (S): CB 65.220 65.220 64.674 0.547 RESID 77 (S): H 7.594 7.594 8.261 -0.667 RESID 78 (D): N 123.410 123.410 122.135 1.275 RESID 78 (D): HA 4.347 4.347 4.400 -0.053 RESID 78 (D): C 174.720 174.720 175.840 -1.120 RESID 78 (D): CA 55.970 55.970 55.193 0.777 RESID 78 (D): CB 40.190 40.190 40.806 -0.616 RESID 78 (D): H 9.089 9.089 8.801 0.288 RESID 79 (G): N 105.240 105.240 102.630 2.610 RESID 79 (G): C 173.930 173.930 173.544 0.386 RESID 79 (G): CA 45.420 45.420 44.975 0.445 RESID 79 (G): H 8.631 8.631 7.895 0.736 RESID 80 (Y): N 118.850 118.850 119.267 -0.417 RESID 80 (Y): HA 4.408 4.408 4.728 -0.320 RESID 80 (Y): C 175.200 175.200 174.520 0.680 RESID 80 (Y): CA 58.260 58.260 57.852 0.408 RESID 80 (Y): CB 40.730 40.730 40.956 -0.226 RESID 80 (Y): H 8.228 8.228 7.764 0.464 RESID 81 (V): N 114.830 114.830 115.074 -0.244 RESID 81 (V): HA 5.346 5.346 5.516 -0.170 RESID 81 (V): C 175.580 175.580 174.959 0.621 RESID 81 (V): CA 59.310 59.310 59.258 0.052 RESID 81 (V): CB 35.590 35.590 34.700 0.890 RESID 81 (V): H 9.058 9.058 8.713 0.345 RESID 82 (G): N 110.680 110.680 112.940 -2.260 RESID 82 (G): C 174.230 174.230 172.244 1.986 RESID 82 (G): CA 46.930 46.930 45.909 1.021 RESID 82 (G): H 8.439 8.439 9.219 -0.780 RESID 83 (S): N 122.560 122.560 114.981 7.579 RESID 83 (S): HA 5.473 5.473 5.425 0.048 RESID 83 (S): C 169.920 169.920 172.895 -2.975 RESID 83 (S): CA 58.130 58.130 56.476 1.654 RESID 83 (S): CB 67.720 67.720 66.785 0.935 RESID 83 (S): H 9.289 9.289 8.741 0.548 RESID 84 (Q): N 121.660 121.660 118.965 2.695 RESID 84 (Q): HA 5.439 5.439 5.682 -0.243 RESID 84 (Q): C 173.290 173.290 174.122 -0.832 RESID 84 (Q): CA 53.350 53.350 53.617 -0.267 RESID 84 (Q): CB 32.750 32.750 33.527 -0.777 RESID 84 (Q): H 9.227 9.227 9.189 0.038 RESID 85 (A): N 125.650 125.650 125.386 0.264 RESID 85 (A): HA 5.647 5.647 5.137 0.510 RESID 85 (A): C 175.950 175.950 174.973 0.977 RESID 85 (A): CA 50.070 50.070 50.972 -0.902 RESID 85 (A): CB 23.150 23.150 21.939 1.210 RESID 85 (A): H 9.565 9.565 9.220 0.345 RESID 86 (V): N 120.460 120.460 126.474 -6.014 RESID 86 (V): HA 4.892 4.892 4.737 0.155 RESID 86 (V): C 175.330 175.330 174.608 0.722 RESID 86 (V): CA 61.020 61.020 61.828 -0.808 RESID 86 (V): CB 34.580 34.580 32.858 1.722 RESID 86 (V): H 8.831 8.831 9.131 -0.300 RESID 87 (F): N 122.820 122.820 125.858 -3.038 RESID 87 (F): HA 6.118 6.118 5.879 0.239 RESID 87 (F): C 174.680 174.680 174.159 0.521 RESID 87 (F): CA 54.270 54.270 54.634 -0.364 RESID 87 (F): CB 42.700 42.700 43.112 -0.412 RESID 87 (F): H 8.367 8.367 9.089 -0.722 RESID 88 (S): N 114.380 114.380 114.785 -0.405 RESID 88 (S): HA 4.943 4.943 4.656 0.287 RESID 88 (S): C 172.100 172.100 173.090 -0.990 RESID 88 (S): CA 57.410 57.410 57.403 0.007 RESID 88 (S): CB 66.090 66.090 66.299 -0.209 RESID 88 (S): H 8.317 8.317 8.854 -0.537 RESID 89 (D): N 120.080 120.080 120.196 -0.116 RESID 89 (D): HA 4.026 4.026 4.364 -0.338 RESID 89 (D): C 175.650 175.650 174.284 1.366 RESID 89 (D): CA 56.040 56.040 55.438 0.602 RESID 89 (D): CB 38.980 38.980 40.226 -1.246 RESID 89 (D): H 8.373 8.373 8.490 -0.117 RESID 90 (L): N 120.920 120.920 117.798 3.122 RESID 90 (L): HA 4.327 4.327 4.903 -0.576 RESID 90 (L): C 177.990 177.990 176.246 1.744 RESID 90 (L): CA 55.910 55.910 53.218 2.692 RESID 90 (L): CB 42.610 42.610 46.404 -3.794 RESID 90 (L): H 9.440 9.440 8.249 1.191 RESID 91 (T): N 110.970 110.970 114.839 -3.869 RESID 91 (T): HA 4.652 4.652 5.058 -0.406 RESID 91 (T): C 176.640 176.640 176.207 0.433 RESID 91 (T): CA 60.620 60.620 59.327 1.293 RESID 91 (T): CB 70.760 70.760 71.016 -0.256 RESID 91 (T): H 8.745 8.745 8.765 -0.020 RESID 92 (F): N 119.220 119.220 125.177 -5.957 RESID 92 (F): HA 4.320 4.320 4.062 0.258 RESID 92 (F): C 178.830 178.830 176.403 2.427 RESID 92 (F): CA 58.200 58.200 62.000 -3.800 RESID 92 (F): CB 36.020 36.020 39.106 -3.086 RESID 92 (F): H 9.378 9.378 8.613 0.765 RESID 93 (A): N 118.700 118.700 119.342 -0.642 RESID 93 (A): HA 4.234 4.234 3.837 0.397 RESID 93 (A): C 179.900 179.900 178.573 1.327 RESID 93 (A): CA 54.270 54.270 54.297 -0.027 RESID 93 (A): CB 19.170 19.170 18.320 0.850 RESID 93 (A): H 8.036 8.036 8.601 -0.565 RESID 94 (E): N 118.280 118.280 117.336 0.944 RESID 94 (E): HA 3.966 3.966 4.069 -0.103 RESID 94 (E): C 177.370 177.370 177.999 -0.629 RESID 94 (E): CA 58.000 58.000 57.381 0.619 RESID 94 (E): CB 30.250 30.250 29.175 1.075 RESID 94 (E): H 7.455 7.455 7.652 -0.197 RESID 95 (L): N 117.740 117.740 122.208 -4.468 RESID 95 (L): HA 3.840 3.840 3.978 -0.138 RESID 95 (L): C 177.290 177.290 175.281 2.009 RESID 95 (L): CA 59.900 59.900 59.467 0.433 RESID 95 (L): H 7.121 7.121 7.262 -0.141 RESID 96 (P): C 179.870 179.870 178.826 1.044 RESID 96 (P): CA 65.800 65.800 65.590 0.210 RESID 96 (P): CB 31.600 31.600 30.866 0.734 RESID 97 (Q): N 114.090 114.090 117.996 -3.906 RESID 97 (Q): HA 4.187 4.187 4.123 0.064 RESID 97 (Q): C 177.900 177.900 178.996 -1.096 RESID 97 (Q): CA 57.670 57.670 58.693 -1.022 RESID 97 (Q): CB 29.000 29.000 28.765 0.235 RESID 97 (Q): H 7.787 7.787 7.805 -0.018 RESID 98 (L): N 119.820 119.820 116.019 3.801 RESID 98 (L): HA 3.915 3.915 4.444 -0.529 RESID 98 (L): C 178.030 178.030 177.495 0.535 RESID 98 (L): CA 57.670 57.670 56.980 0.690 RESID 98 (L): CB 42.440 42.440 41.050 1.390 RESID 98 (L): H 8.086 8.086 8.194 -0.108 RESID 99 (A): N 118.210 118.210 121.787 -3.577 RESID 99 (A): HA 3.807 3.807 4.022 -0.215 RESID 99 (A): C 177.090 177.090 179.275 -2.185 RESID 99 (A): CA 54.730 54.730 54.785 -0.055 RESID 99 (A): CB 18.400 18.400 18.041 0.359 RESID 99 (A): H 7.349 7.349 7.834 -0.485 RESID 100 (N): N 112.410 112.410 117.249 -4.839 RESID 100 (N): HA 4.374 4.374 4.388 -0.014 RESID 100 (N): C 176.240 176.240 177.938 -1.698 RESID 100 (N): CA 54.270 54.270 56.350 -2.080 RESID 100 (N): CB 38.620 38.620 38.064 0.556 RESID 100 (N): H 7.443 7.443 7.807 -0.364 RESID 101 (M): N 115.650 115.650 121.291 -5.641 RESID 101 (M): HA 3.738 3.738 4.093 -0.354 RESID 101 (M): C 176.070 176.070 178.285 -2.215 RESID 101 (M): CA 59.510 59.510 58.982 0.528 RESID 101 (M): CB 35.170 35.170 32.376 2.794 RESID 101 (M): H 7.733 7.733 7.626 0.107 RESID 102 (N): N 114.600 114.600 117.132 -2.532 RESID 102 (N): HA 4.832 4.832 4.423 0.409 RESID 102 (N): C 174.870 174.870 177.401 -2.531 RESID 102 (N): CA 53.610 53.610 56.159 -2.549 RESID 102 (N): CB 42.930 42.930 38.511 4.419 RESID 102 (N): H 7.189 7.189 8.003 -0.814 RESID 103 (S): C 175.690 175.690 176.106 -0.416 RESID 103 (S): CA 61.540 61.540 61.358 0.182 RESID 103 (S): CB 63.350 63.350 62.890 0.460 RESID 104 (D): N 121.490 121.490 122.816 -1.326 RESID 104 (D): HA 4.750 4.750 4.394 0.356 RESID 104 (D): C 176.290 176.290 176.997 -0.707 RESID 104 (D): CA 56.560 56.560 56.628 -0.068 RESID 104 (D): CB 41.330 41.330 40.741 0.589 RESID 104 (D): H 8.761 8.761 7.978 0.783 RESID 105 (A): N 121.330 121.330 119.056 2.274 RESID 105 (A): HA 4.352 4.352 4.458 -0.106 RESID 105 (A): C 175.950 175.950 177.210 -1.260 RESID 105 (A): CA 51.970 51.970 52.751 -0.780 RESID 105 (A): CB 18.890 18.890 19.824 -0.934 RESID 105 (A): H 7.847 7.847 7.903 -0.056 RESID 106 (A): N 120.580 120.580 120.776 -0.196 RESID 106 (A): HA 4.117 4.117 4.459 -0.342 RESID 106 (A): C 178.440 178.440 178.066 0.374 RESID 106 (A): CA 54.460 54.460 52.276 2.184 RESID 106 (A): CB 19.200 19.200 19.843 -0.643 RESID 106 (A): H 7.183 7.183 7.368 -0.185 RESID 107 (G): N 106.130 106.130 108.134 -2.004 RESID 107 (G): C 174.310 174.310 174.194 0.116 RESID 107 (G): CA 45.750 45.750 45.613 0.137 RESID 107 (G): H 8.554 8.554 8.370 0.184 RESID 108 (V): N 121.330 121.330 115.238 6.092 RESID 108 (V): HA 4.525 4.525 4.171 0.354 RESID 108 (V): C 174.360 174.360 174.394 -0.034 RESID 108 (V): CA 61.740 61.740 60.676 1.063 RESID 108 (V): CB 32.950 32.950 32.678 0.272 RESID 108 (V): H 7.806 7.806 7.384 0.422 RESID 109 (N): N 124.120 124.120 118.665 5.455 RESID 109 (N): HA 4.991 4.991 4.917 0.074 RESID 109 (N): C 172.880 172.880 173.363 -0.483 RESID 109 (N): CA 52.830 52.830 52.410 0.420 RESID 109 (N): CB 42.690 42.690 41.532 1.158 RESID 109 (N): H 8.617 8.617 8.624 -0.007 RESID 110 (L): N 124.250 124.250 125.985 -1.735 RESID 110 (L): HA 4.768 4.768 4.462 0.306 RESID 110 (L): C 173.470 173.470 175.666 -2.196 RESID 110 (L): CA 54.990 54.990 54.779 0.212 RESID 110 (L): CB 45.600 45.600 44.435 1.165 RESID 110 (L): H 7.885 7.885 8.461 -0.576 RESID 111 (S): N 116.380 116.380 121.785 -5.405 RESID 111 (S): HA 4.711 4.711 4.788 -0.077 RESID 111 (S): C 172.350 172.350 173.163 -0.813 RESID 111 (S): CA 56.890 56.890 57.199 -0.309 RESID 111 (S): CB 66.410 66.410 63.167 3.243 RESID 111 (S): H 8.681 8.681 8.715 -0.034 RESID 112 (L): N 125.080 125.080 122.587 2.493 RESID 112 (L): HA 5.078 5.078 5.444 -0.366 RESID 112 (L): C 174.950 174.950 175.898 -0.948 RESID 112 (L): CA 53.480 53.480 53.607 -0.127 RESID 112 (L): CB 46.060 46.060 45.630 0.430 RESID 112 (L): H 8.482 8.482 8.322 0.160 RESID 113 (R): N 119.310 119.310 119.548 -0.238 RESID 113 (R): HA 4.835 4.835 4.908 -0.073 RESID 113 (R): C 173.170 173.170 174.121 -0.951 RESID 113 (R): CA 54.530 54.530 54.859 -0.329 RESID 113 (R): CB 34.090 34.090 35.245 -1.155 RESID 113 (R): H 8.471 8.471 9.185 -0.714 RESID 114 (R): N 122.950 122.950 120.101 2.849 RESID 114 (R): HA 5.274 5.274 4.624 0.650 RESID 114 (R): C 175.810 175.810 175.630 0.180 RESID 114 (R): CA 54.660 54.660 55.628 -0.968 RESID 114 (R): CB 32.870 32.870 31.539 1.331 RESID 114 (R): H 8.976 8.976 8.587 0.389 RESID 115 (N): N 126.960 126.960 123.779 3.181 RESID 115 (N): HA 4.912 4.912 4.855 0.057 RESID 115 (N): C 175.230 175.230 175.202 0.028 RESID 115 (N): CA 51.910 51.910 51.297 0.613 RESID 115 (N): CB 39.970 39.970 38.767 1.203 RESID 115 (N): H 9.446 9.446 8.998 0.448 RESID 116 (G): N 116.850 116.850 114.975 1.875 RESID 116 (G): H 9.171 9.171 8.456 0.715 RESID 117 (N): N 125.360 125.360 122.134 3.226 RESID 117 (N): HA 4.425 4.425 5.284 -0.859 RESID 117 (N): C 172.050 172.050 174.322 -2.272 RESID 117 (N): CA 53.090 53.090 51.910 1.180 RESID 117 (N): CB 38.690 38.690 40.612 -1.922 RESID 117 (N): H 8.802 8.802 8.023 0.779 RESID 118 (I): N 118.420 118.420 116.158 2.262 RESID 118 (I): HA 4.613 4.613 4.854 -0.241 RESID 118 (I): C 174.560 174.560 173.350 1.210 RESID 118 (I): CA 60.160 60.160 59.919 0.241 RESID 118 (I): CB 40.180 40.180 41.555 -1.375 RESID 118 (I): H 7.661 7.661 7.990 -0.329 RESID 119 (V): N 127.270 127.270 123.488 3.782 RESID 119 (V): HA 4.778 4.778 4.607 0.171 RESID 119 (V): C 174.400 174.400 175.274 -0.874 RESID 119 (V): CA 62.130 62.130 61.002 1.127 RESID 119 (V): CB 34.290 34.290 33.569 0.721 RESID 119 (V): H 8.921 8.921 9.105 -0.184 RESID 120 (I): N 125.190 125.190 122.327 2.863 RESID 120 (I): HA 4.642 4.642 5.035 -0.393 RESID 120 (I): C 174.760 174.760 173.673 1.087 RESID 120 (I): CA 61.080 61.080 59.270 1.810 RESID 120 (I): CB 42.340 42.340 40.361 1.979 RESID 120 (I): H 8.966 8.966 9.161 -0.195 RESID 121 (L): N 130.790 130.790 127.808 2.982 RESID 121 (L): HA 5.255 5.255 5.075 0.180 RESID 121 (L): C 175.620 175.620 174.251 1.369 RESID 121 (L): CA 53.870 53.870 53.710 0.160 RESID 121 (L): CB 45.380 45.380 45.025 0.355 RESID 121 (L): H 9.469 9.469 9.353 0.116 RESID 122 (E): N 127.240 127.240 123.796 3.444 RESID 122 (E): HA 5.065 5.065 5.515 -0.450 RESID 122 (E): C 175.150 175.150 174.995 0.155 RESID 122 (E): CA 55.380 55.380 54.245 1.135 RESID 122 (E): CB 33.820 33.820 33.413 0.407 RESID 122 (E): H 8.737 8.737 9.009 -0.272 RESID 123 (G): N 110.660 110.660 110.573 0.087 RESID 123 (G): C 172.210 172.210 172.246 -0.036 RESID 123 (G): CA 45.360 45.360 44.540 0.820 RESID 123 (G): H 8.926 8.926 9.103 -0.177 RESID 124 (R): N 122.760 122.760 117.465 5.295 RESID 124 (R): HA 4.971 4.971 5.093 -0.122 RESID 124 (R): C 173.450 173.450 173.705 -0.255 RESID 124 (R): CA 55.640 55.640 54.755 0.885 RESID 124 (R): CB 34.020 34.020 35.872 -1.852 RESID 124 (R): H 8.960 8.960 8.864 0.096 RESID 125 (A): N 125.310 125.310 122.593 2.717 RESID 125 (A): HA 4.802 4.802 4.688 0.114 RESID 125 (A): C 174.180 174.180 174.700 -0.520 RESID 125 (A): CA 51.060 51.060 51.271 -0.211 RESID 125 (A): CB 22.120 22.120 21.736 0.384 RESID 125 (A): H 8.798 8.798 8.984 -0.186 RESID 126 (D): N 122.090 122.090 126.773 -4.683 RESID 126 (D): HA 4.685 4.685 4.868 -0.183 RESID 126 (D): C 175.550 175.550 175.070 0.480 RESID 126 (D): CA 53.550 53.550 53.011 0.539 RESID 126 (D): CB 40.850 40.850 41.397 -0.547 RESID 126 (D): H 8.538 8.538 8.611 -0.073 RESID 127 (L): N 126.040 126.040 123.333 2.707 RESID 127 (L): HA 4.715 4.715 4.938 -0.223 RESID 127 (L): C 179.010 179.010 177.164 1.846 RESID 127 (L): CA 54.920 54.920 53.018 1.902 RESID 127 (L): CB 40.180 40.180 40.491 -0.311 RESID 127 (L): H 7.633 7.633 7.997 -0.364 RESID 128 (T): N 117.300 117.300 114.738 2.562 RESID 128 (T): HA 3.431 3.431 4.266 -0.835 RESID 128 (T): C 176.060 176.060 176.558 -0.498 RESID 128 (T): CA 66.910 66.910 65.103 1.807 RESID 128 (T): CB 69.320 69.320 68.856 0.464 RESID 128 (T): H 8.946 8.946 8.053 0.893 RESID 129 (S): N 114.130 114.130 118.984 -4.854 RESID 129 (S): HA 4.438 4.438 4.356 0.082 RESID 129 (S): C 173.830 173.830 174.139 -0.309 RESID 129 (S): CA 58.980 58.980 59.524 -0.544 RESID 129 (S): CB 63.840 63.840 63.201 0.639 RESID 129 (S): H 8.562 8.562 8.294 0.268 RESID 130 (V): N 122.310 122.310 118.810 3.500 RESID 130 (V): HA 4.022 4.022 3.861 0.161 RESID 130 (V): C 175.000 175.000 175.528 -0.528 RESID 130 (V): CA 62.590 62.590 62.864 -0.274 RESID 130 (V): CB 31.930 31.930 31.618 0.312 RESID 130 (V): H 7.425 7.425 7.853 -0.428 RESID 133 (P): C 177.250 177.250 176.103 1.147 RESID 133 (P): CA 64.420 64.420 63.941 0.479 RESID 133 (P): CB 32.260 32.260 32.410 -0.150 RESID 134 (D): N 117.360 117.360 116.622 0.738 RESID 134 (D): HA 4.846 4.846 4.702 0.144 RESID 134 (D): C 175.760 175.760 175.243 0.517 RESID 134 (D): CA 53.940 53.940 53.874 0.066 RESID 134 (D): CB 41.870 41.870 41.025 0.845 RESID 134 (D): H 8.348 8.348 8.209 0.139 RESID 135 (A): N 123.540 123.540 123.015 0.525 RESID 135 (A): HA 4.283 4.283 4.659 -0.376 RESID 135 (A): C 176.200 176.200 175.728 0.472 RESID 135 (A): CA 54.270 54.270 51.144 3.127 RESID 135 (A): CB 19.890 19.890 20.947 -1.057 RESID 135 (A): H 7.338 7.338 7.189 0.149 RESID 136 (D): N 124.730 124.730 122.369 2.361 RESID 136 (D): HA 4.669 4.669 5.301 -0.632 RESID 136 (D): C 173.480 173.480 175.010 -1.530 RESID 136 (D): CA 53.220 53.220 53.425 -0.205 RESID 136 (D): CB 42.540 42.540 45.077 -2.537 RESID 136 (D): H 8.066 8.066 7.881 0.185 RESID 137 (V): N 125.150 125.150 123.154 1.996 RESID 137 (V): HA 5.207 5.207 4.641 0.566 RESID 137 (V): C 174.550 174.550 174.693 -0.143 RESID 137 (V): CA 61.020 61.020 61.201 -0.181 RESID 137 (V): CB 33.350 33.350 32.782 0.568 RESID 137 (V): H 8.764 8.764 8.892 -0.128 RESID 138 (E): N 126.880 126.880 128.687 -1.807 RESID 138 (E): HA 5.424 5.424 5.227 0.197 RESID 138 (E): C 173.470 173.470 174.633 -1.163 RESID 138 (E): CA 55.250 55.250 54.932 0.318 RESID 138 (E): CB 36.250 36.250 32.038 4.212 RESID 138 (E): H 8.521 8.521 9.390 -0.869 RESID 139 (L): N 126.920 126.920 129.044 -2.124 RESID 139 (L): HA 5.597 5.597 5.384 0.213 RESID 139 (L): C 174.620 174.620 175.083 -0.463 RESID 139 (L): CA 53.480 53.480 53.527 -0.047 RESID 139 (L): CB 46.330 46.330 44.360 1.970 RESID 139 (L): H 8.917 8.917 9.258 -0.341 RESID 140 (T): N 124.170 124.170 124.785 -0.615 RESID 140 (T): HA 5.452 5.452 5.110 0.342 RESID 140 (T): C 173.350 173.350 173.144 0.206 RESID 140 (T): CA 62.520 62.520 61.887 0.633 RESID 140 (T): CB 71.080 71.080 70.644 0.437 RESID 140 (T): H 9.026 9.026 9.468 -0.442 RESID 141 (V): N 126.100 126.100 127.702 -1.602 RESID 141 (V): HA 4.803 4.803 5.348 -0.545 RESID 141 (V): C 172.450 172.450 173.837 -1.387 RESID 141 (V): CA 61.150 61.150 60.745 0.405 RESID 141 (V): CB 35.100 35.100 34.623 0.477 RESID 141 (V): H 9.670 9.670 9.402 0.268 RESID 142 (A): N 129.650 129.650 129.788 -0.138 RESID 142 (A): HA 5.301 5.301 5.032 0.269 RESID 142 (A): C 175.870 175.870 175.559 0.311 RESID 142 (A): CA 50.470 50.470 49.702 0.768 RESID 142 (A): CB 21.710 21.710 21.418 0.292 RESID 142 (A): H 8.770 8.770 9.134 -0.364 RESID 143 (F): N 120.760 120.760 118.618 2.142 RESID 143 (F): HA 4.665 4.665 5.634 -0.969 RESID 143 (F): C 174.760 174.760 173.758 1.002 RESID 143 (F): CA 56.490 56.490 54.142 2.348 RESID 143 (F): CB 41.260 41.260 41.452 -0.192 RESID 143 (F): H 9.313 9.313 8.702 0.611 RESID 144 (P): HA 4.607 4.607 4.509 0.098 RESID 144 (P): C 174.230 174.230 175.778 -1.548 RESID 144 (P): CA 63.440 63.440 63.236 0.204 RESID 144 (P): CB 30.500 30.500 29.524 0.976 RESID 145 (A): N 119.630 119.630 122.367 -2.737 RESID 145 (A): HA 4.407 4.407 4.451 -0.044 RESID 145 (A): C 174.040 174.040 175.671 -1.631 RESID 145 (A): CA 50.400 50.400 51.599 -1.198 RESID 145 (A): CB 23.810 23.810 20.553 3.257 RESID 145 (A): H 7.234 7.234 8.343 -1.109 RESID 146 (A): N 117.290 117.290 120.332 -3.042 RESID 146 (A): HA 3.677 3.677 4.653 -0.976 RESID 146 (A): C 177.360 177.360 175.023 2.337 RESID 146 (A): CA 53.220 53.220 52.353 0.867 RESID 146 (A): CB 18.670 18.670 20.373 -1.703 RESID 146 (A): H 8.190 8.190 7.619 0.571 RESID 147 (V): N 120.660 120.660 122.101 -1.441 RESID 147 (V): HA 3.971 3.971 4.009 -0.038 RESID 147 (V): C 177.840 177.840 175.245 2.595 RESID 147 (V): CA 62.520 62.520 62.449 0.071 RESID 147 (V): CB 32.600 32.600 33.586 -0.986 RESID 147 (V): H 8.153 8.153 8.943 -0.790 RESID 148 (T): N 121.820 121.820 122.135 -0.315 RESID 148 (T): HA 4.250 4.250 4.580 -0.330 RESID 148 (T): C 175.570 175.570 175.007 0.563 RESID 148 (T): CA 63.110 63.110 62.799 0.311 RESID 148 (T): CB 68.780 68.780 69.553 -0.773 RESID 148 (T): H 9.060 9.060 8.953 0.107 RESID 149 (S): N 114.900 114.900 115.299 -0.399 RESID 149 (S): HA 4.604 4.604 4.863 -0.259 RESID 149 (S): C 172.740 172.740 172.058 0.682 RESID 149 (S): CA 57.670 57.670 58.435 -0.765 RESID 149 (S): CB 65.060 65.060 66.162 -1.103 RESID 149 (S): H 7.277 7.277 8.086 -0.809 RESID 150 (T): N 117.480 117.480 116.498 0.982 RESID 150 (T): HA 5.180 5.180 4.691 0.489 RESID 150 (T): C 171.280 171.280 173.026 -1.746 RESID 150 (T): CA 60.880 60.880 60.381 0.499 RESID 150 (T): CB 68.780 68.780 70.358 -1.578 RESID 150 (T): H 8.391 8.391 8.284 0.107 RESID 151 (N): N 122.630 122.630 123.341 -0.711 RESID 151 (N): HA 5.208 5.208 5.115 0.093 RESID 151 (N): C 176.840 176.840 174.183 2.657 RESID 151 (N): CA 52.370 52.370 52.493 -0.123 RESID 151 (N): CB 38.760 38.760 40.182 -1.423 RESID 151 (N): H 8.258 8.258 9.041 -0.783 RESID 152 (G): N 112.460 112.460 112.055 0.405 RESID 152 (G): C 171.530 171.530 172.232 -0.702 RESID 152 (G): CA 42.610 42.610 45.647 -3.037 RESID 152 (G): H 8.936 8.936 8.152 0.784 RESID 153 (D): N 118.450 118.450 123.018 -4.568 RESID 153 (D): HA 4.641 4.641 4.865 -0.224 RESID 153 (D): C 175.820 175.820 175.255 0.565 RESID 153 (D): CA 53.480 53.480 51.733 1.748 RESID 153 (D): CB 41.800 41.800 42.255 -0.455 RESID 153 (D): H 8.152 8.152 8.024 0.128 RESID 154 (R): N 125.660 125.660 124.402 1.258 RESID 154 (R): HA 4.671 4.671 4.163 0.508 RESID 154 (R): C 176.270 176.270 175.530 0.740 RESID 154 (R): CA 55.970 55.970 56.371 -0.401 RESID 154 (R): CB 29.290 29.290 30.269 -0.979 RESID 154 (R): H 8.461 8.461 8.407 0.054 RESID 155 (I): N 126.290 126.290 123.388 2.902 RESID 155 (I): HA 4.029 4.029 4.088 -0.059 RESID 155 (I): C 176.730 176.730 176.555 0.175 RESID 155 (I): CA 63.310 63.310 62.441 0.869 RESID 155 (I): CB 37.940 37.940 38.906 -0.966 RESID 155 (I): H 8.199 8.199 8.829 -0.630 RESID 156 (E): N 119.650 119.650 117.744 1.906 RESID 156 (E): HA 4.663 4.663 4.650 0.013 RESID 156 (E): C 174.910 174.910 174.757 0.153 RESID 156 (E): CA 54.460 54.460 53.238 1.222 RESID 156 (E): CB 31.790 31.790 30.931 0.859 RESID 156 (E): H 8.380 8.380 8.002 0.378 RESID 157 (P): HA 4.120 4.120 4.365 -0.245 RESID 157 (P): C 177.710 177.710 176.372 1.338 RESID 157 (P): CA 66.910 66.910 64.690 2.220 RESID 157 (P): CB 31.380 31.380 31.683 -0.303 RESID 158 (E): N 112.170 112.170 114.351 -2.181 RESID 158 (E): HA 4.541 4.541 4.421 0.120 RESID 158 (E): C 174.890 174.890 174.269 0.621 RESID 158 (E): CA 57.080 57.080 55.701 1.379 RESID 158 (E): CB 30.370 30.370 30.624 -0.254 RESID 158 (E): H 8.514 8.514 8.657 -0.143 RESID 159 (V): N 118.090 118.090 119.480 -1.390 RESID 159 (V): HA 5.244 5.244 4.621 0.623 RESID 159 (V): C 174.260 174.260 173.726 0.534 RESID 159 (V): CA 61.870 61.870 60.840 1.030 RESID 159 (V): CB 35.240 35.240 34.964 0.276 RESID 159 (V): H 7.489 7.489 7.431 0.058 RESID 160 (V): N 124.000 124.000 125.959 -1.959 RESID 160 (V): HA 4.897 4.897 4.470 0.427 RESID 160 (V): C 172.900 172.900 173.293 -0.393 RESID 160 (V): CA 59.050 59.050 59.863 -0.813 RESID 160 (V): CB 35.040 35.040 35.675 -0.635 RESID 160 (V): H 9.061 9.061 8.891 0.170 RESID 161 (Q): N 124.850 124.850 122.254 2.596 RESID 161 (Q): HA 5.669 5.669 5.381 0.288 RESID 161 (Q): C 174.090 174.090 173.603 0.487 RESID 161 (Q): CA 53.870 53.870 53.683 0.187 RESID 161 (Q): CB 36.590 36.590 33.353 3.237 RESID 161 (Q): H 8.729 8.729 8.625 0.104 RESID 162 (W): N 125.290 125.290 124.715 0.575 RESID 162 (W): HA 4.932 4.932 5.047 -0.115 RESID 162 (W): C 174.970 174.970 175.168 -0.198 RESID 162 (W): CA 58.980 58.980 56.008 2.972 RESID 162 (W): CB 33.210 33.210 33.004 0.206 RESID 162 (W): H 9.737 9.737 9.469 0.268 RESID 163 (K): N 124.450 124.450 124.497 -0.047 RESID 163 (K): HA 4.949 4.949 5.084 -0.135 RESID 163 (K): C 176.600 176.600 175.599 1.001 RESID 163 (K): CA 55.380 55.380 55.417 -0.037 RESID 163 (K): CB 32.200 32.200 32.957 -0.757 RESID 163 (K): H 8.607 8.607 8.597 0.010 RESID 164 (L): N 126.720 126.720 126.562 0.158 RESID 164 (L): HA 4.412 4.412 4.599 -0.187 RESID 164 (L): C 176.240 176.240 175.781 0.459 RESID 164 (L): CA 55.710 55.710 53.585 2.125 RESID 164 (L): CB 42.070 42.070 41.900 0.170 RESID 164 (L): H 8.421 8.421 9.106 -0.685 RESID 165 (K): N 124.100 124.100 123.721 0.379 RESID 165 (K): HA 4.567 4.567 4.975 -0.408 RESID 165 (K): C 174.700 174.700 174.150 0.550 RESID 165 (K): CA 54.140 54.140 53.140 1.000 RESID 165 (K): CB 33.070 33.070 35.078 -2.008 RESID 165 (K): H 8.478 8.478 8.269 0.209 RESID 166 (P): HA 4.308 4.308 4.610 -0.302 RESID 166 (P): C 176.680 176.680 178.241 -1.561 RESID 166 (P): CA 63.570 63.570 62.508 1.062 RESID 166 (P): CB 32.940 32.940 32.598 0.342 RESID 167 (G): N 108.330 108.330 109.656 -1.326 RESID 167 (G): C 173.420 173.420 173.772 -0.352 RESID 167 (G): CA 46.210 46.210 45.608 0.603 RESID 167 (G): H 7.569 7.569 8.720 -1.151 RESID 168 (V): N 109.980 109.980 118.105 -8.125 RESID 168 (V): HA 4.788 4.788 4.414 0.374 RESID 168 (V): C 176.480 176.480 175.228 1.252 RESID 168 (V): CA 59.050 59.050 60.362 -1.312 RESID 168 (V): CB 37.200 37.200 33.844 3.356 RESID 168 (V): H 6.866 6.866 7.442 -0.576 RESID 169 (V): N 125.260 125.260 124.580 0.680 RESID 169 (V): HA 4.753 4.753 4.237 0.516 RESID 169 (V): C 176.760 176.760 175.520 1.240 RESID 169 (V): CA 62.650 62.650 62.089 0.561 RESID 169 (V): CB 32.150 32.150 32.221 -0.071 RESID 169 (V): H 8.860 8.860 8.407 0.453 RESID 170 (S): N 124.570 124.570 126.890 -2.320 RESID 170 (S): HA 4.986 4.986 4.820 0.166 RESID 170 (S): C 172.580 172.580 173.626 -1.046 RESID 170 (S): CA 59.120 59.120 57.204 1.916 RESID 170 (S): CB 66.220 66.220 65.193 1.027 RESID 170 (S): H 8.861 8.861 8.641 0.220 RESID 171 (T): N 114.410 114.410 114.088 0.322 RESID 171 (T): HA 4.854 4.854 4.844 0.010 RESID 171 (T): C 174.240 174.240 173.677 0.563 RESID 171 (T): CA 60.820 60.820 60.258 0.562 RESID 171 (T): CB 71.260 71.260 71.090 0.171 RESID 171 (T): H 8.426 8.426 8.492 -0.066 RESID 172 (M): N 123.120 123.120 120.088 3.032 RESID 172 (M): HA 4.641 4.641 4.402 0.239 RESID 172 (M): C 174.230 174.230 173.761 0.469 RESID 172 (M): CA 55.380 55.380 54.114 1.266 RESID 172 (M): CB 35.690 35.690 34.996 0.694 RESID 172 (M): H 8.340 8.340 8.992 -0.652 RESID 173 (S): N 116.190 116.190 118.872 -2.682 RESID 173 (S): HA 5.369 5.369 5.560 -0.191 RESID 173 (S): C 174.750 174.750 173.114 1.636 RESID 173 (S): CA 56.890 56.890 56.618 0.272 RESID 173 (S): CB 65.960 65.960 66.365 -0.405 RESID 173 (S): H 8.587 8.587 8.615 -0.028 RESID 174 (A): N 127.330 127.330 125.346 1.984 RESID 174 (A): HA 5.387 5.387 5.187 0.200 RESID 174 (A): C 174.260 174.260 174.970 -0.710 RESID 174 (A): CA 52.700 52.700 52.170 0.529 RESID 174 (A): CB 23.370 23.370 22.926 0.444 RESID 174 (A): H 9.026 9.026 9.283 -0.257 RESID 175 (Q): N 117.210 117.210 121.266 -4.056 RESID 175 (Q): HA 5.610 5.610 5.664 -0.054 RESID 175 (Q): C 173.590 173.590 174.217 -0.627 RESID 175 (Q): CA 54.400 54.400 54.488 -0.088 RESID 175 (Q): CB 33.200 33.200 33.455 -0.255 RESID 175 (Q): H 8.379 8.379 9.092 -0.713 RESID 176 (A): N 122.060 122.060 124.771 -2.711 RESID 176 (A): HA 4.656 4.656 4.765 -0.109 RESID 176 (A): C 174.200 174.200 174.840 -0.640 RESID 176 (A): CA 51.710 51.710 51.231 0.479 RESID 176 (A): CB 24.360 24.360 22.856 1.504 RESID 176 (A): H 8.749 8.749 9.253 -0.504 RESID 177 (R): N 119.960 119.960 121.036 -1.076 RESID 177 (R): HA 5.534 5.534 4.409 1.125 RESID 177 (R): C 176.370 176.370 175.134 1.236 RESID 177 (R): CA 54.660 54.660 55.800 -1.140 RESID 177 (R): CB 32.610 32.610 30.954 1.656 RESID 177 (R): H 7.795 7.795 8.051 -0.256 RESID 178 (Y): N 121.900 121.900 124.242 -2.342 RESID 178 (Y): HA 4.692 4.692 4.646 0.046 RESID 178 (Y): C 173.740 173.740 175.786 -2.046 RESID 178 (Y): CA 58.260 58.260 56.400 1.860 RESID 178 (Y): CB 37.850 37.850 42.519 -4.669 RESID 178 (Y): H 8.574 8.574 8.772 -0.198 RESID 179 (T): N 116.560 116.560 115.279 1.281 RESID 179 (T): HA 3.723 3.723 4.212 -0.489 RESID 179 (T): C 173.170 173.170 174.237 -1.067 RESID 179 (T): CA 63.770 63.770 61.687 2.083 RESID 179 (T): CB 70.610 70.610 68.111 2.499 RESID 179 (T): H 8.254 8.254 8.450 -0.196 RESID 180 (D): N 125.790 125.790 128.137 -2.347 RESID 180 (D): HA 4.296 4.296 4.474 -0.178 RESID 180 (D): C 175.690 175.690 176.054 -0.364 RESID 180 (D): CA 51.910 51.910 54.476 -2.566 RESID 180 (D): CB 41.980 41.980 41.038 0.943 RESID 180 (D): H 8.175 8.175 7.935 0.240 RESID 181 (P): HA 4.337 4.337 4.333 0.004 RESID 181 (P): C 177.880 177.880 176.872 1.008 RESID 181 (P): CA 64.490 64.490 64.210 0.280 RESID 181 (P): CB 32.220 32.220 31.929 0.291 RESID 182 (N): N 117.380 117.380 114.746 2.634 RESID 182 (N): HA 4.651 4.651 4.602 0.049 RESID 182 (N): C 175.950 175.950 174.758 1.192 RESID 182 (N): CA 54.590 54.590 53.765 0.825 RESID 182 (N): CB 39.030 39.030 37.971 1.059 RESID 182 (N): H 8.539 8.539 8.231 0.308 RESID 183 (T): N 112.320 112.320 109.163 3.157 RESID 183 (T): HA 4.313 4.313 4.008 0.305 RESID 183 (T): C 174.800 174.800 173.821 0.979 RESID 183 (T): CA 62.520 62.520 62.694 -0.174 RESID 183 (T): CB 70.020 70.020 68.101 1.919 RESID 183 (T): H 7.733 7.733 7.939 -0.206 RESID 184 (R): N 123.680 123.680 124.898 -1.218 RESID 184 (R): HA 4.378 4.378 4.653 -0.275 RESID 184 (R): H 7.902 7.902 8.756 -0.854 N HA C CA CB H RESID 17 (E): -1.925 -0.235 0.716 1.346 -0.428 0.115 RESID 18 (N): 0.045 -0.204 0.342 0.682 -0.317 -0.116 RESID 19 (L): -3.553 -0.214 1.059 1.442 0.301 -0.290 RESID 20 (Y): -4.530 0.024 0.468 -0.031 -0.802 -0.193 RESID 21 (F): -4.368 -0.207 0.177 1.114 -0.949 -0.099 RESID 22 (Q): 0.643 -0.308 -1.815 -1.099 -0.493 -0.395 RESID 23 (G): 1.315 ----- -0.515 -0.174 ----- -1.141 RESID 26 (L): ----- 0.389 -1.001 0.404 3.807 ----- RESID 27 (R): 5.140 0.363 -1.319 2.697 2.415 0.227 RESID 28 (V): 0.600 0.741 0.444 -1.517 2.659 0.460 RESID 29 (R): -2.326 0.026 0.204 -0.140 1.382 -0.445 RESID 30 (A): -3.047 0.364 -0.087 0.035 1.254 -0.408 RESID 31 (S): -1.463 -0.017 0.692 0.090 0.158 0.032 RESID 32 (I): -2.552 0.416 0.983 0.022 -0.397 -0.418 RESID 33 (T): 1.816 -0.441 -0.427 0.091 0.065 0.571 RESID 34 (I): 0.091 -0.385 1.093 1.765 0.206 -0.675 RESID 35 (S): -0.383 0.046 0.278 -0.065 1.507 0.368 RESID 36 (P): ----- ----- -1.685 -0.056 0.007 ----- RESID 37 (D): -3.299 0.132 -2.678 -0.697 -0.325 -0.725 RESID 38 (D): -0.473 -0.290 -1.486 0.415 -3.241 0.214 RESID 39 (L): -3.735 -0.218 2.943 -0.934 1.257 -0.211 RESID 40 (V): -4.563 0.160 -0.162 0.715 0.925 0.792 RESID 41 (S): 2.659 0.298 -1.108 0.015 0.616 -0.231 RESID 42 (G): 2.720 ----- 0.033 1.587 ----- -0.274 RESID 43 (E): -0.095 0.038 0.327 -0.398 0.772 -0.382 RESID 44 (I): -0.807 0.183 -0.397 -0.398 2.976 0.141 RESID 45 (I): -2.093 -0.458 0.227 1.228 1.373 -0.238 RESID 46 (A): -2.230 -0.196 -1.766 1.032 -0.085 -0.624 RESID 47 (A): -1.566 0.529 -1.226 0.790 3.049 0.144 RESID 48 (A): -5.142 0.696 -2.254 1.284 1.941 0.644 RESID 53 (S): ----- ----- -0.001 1.422 0.207 ----- RESID 54 (K): 3.264 0.212 -1.108 -1.093 0.437 0.284 RESID 55 (D): -0.131 -0.182 0.850 -0.610 0.737 -0.377 RESID 56 (T): -1.269 -0.038 2.669 0.205 -0.275 -0.067 RESID 57 (G): 0.266 ----- -0.428 0.911 ----- 0.687 RESID 58 (P): ----- -0.258 -0.295 0.659 -0.310 ----- RESID 59 (A): 3.609 0.014 0.563 0.505 0.602 0.504 RESID 60 (L): 1.230 0.397 -1.763 -1.727 0.644 -0.076 RESID 61 (D): -5.591 -0.130 1.743 0.155 -0.104 -0.774 RESID 62 (G): -2.131 ----- 0.350 0.096 ----- 0.948 RESID 63 (D): -3.727 -0.026 -0.155 0.183 1.452 -0.188 RESID 64 (V): -6.104 -0.020 -0.108 -1.257 2.286 0.257 RESID 65 (P): ----- 0.292 ----- ----- ----- ----- RESID 66 (F): 0.036 0.317 ----- ----- ----- -1.530 RESID 67 (S): -1.183 -0.064 -1.013 0.633 ----- -0.296 RESID 68 (Q): 1.769 0.192 0.248 0.015 -0.678 0.718 RESID 69 (K): 1.429 0.117 -0.005 1.484 0.352 0.294 RESID 70 (V): -2.927 0.281 -0.646 0.740 1.020 -0.001 RESID 71 (A): -3.779 0.143 0.811 0.520 1.698 -0.243 RESID 72 (V): 1.791 0.217 -0.129 0.132 0.146 0.486 RESID 73 (S): 1.818 0.187 1.058 0.087 1.419 0.355 RESID 74 (N): 0.103 0.168 0.018 1.310 -0.089 0.280 RESID 75 (Y): 2.458 0.015 -0.081 -0.078 1.906 -0.691 RESID 76 (D): -1.946 0.018 0.449 -0.109 -0.731 -0.264 RESID 77 (S): -3.570 -0.223 1.441 0.808 0.547 -0.667 RESID 78 (D): 1.275 -0.053 -1.120 0.777 -0.616 0.288 RESID 79 (G): 2.610 ----- 0.386 0.445 ----- 0.736 RESID 80 (Y): -0.417 -0.320 0.680 0.408 -0.226 0.464 RESID 81 (V): -0.244 -0.170 0.621 0.052 0.890 0.345 RESID 82 (G): -2.260 ----- 1.986 1.021 ----- -0.780 RESID 83 (S): 7.579 0.048 -2.975 1.654 0.935 0.548 RESID 84 (Q): 2.695 -0.243 -0.832 -0.267 -0.777 0.038 RESID 85 (A): 0.264 0.510 0.977 -0.902 1.210 0.345 RESID 86 (V): -6.014 0.155 0.722 -0.808 1.722 -0.300 RESID 87 (F): -3.038 0.239 0.521 -0.364 -0.412 -0.722 RESID 88 (S): -0.405 0.287 -0.990 0.007 -0.209 -0.537 RESID 89 (D): -0.116 -0.338 1.366 0.602 -1.246 -0.117 RESID 90 (L): 3.122 -0.576 1.744 2.692 -3.794 1.191 RESID 91 (T): -3.869 -0.406 0.433 1.293 -0.256 -0.020 RESID 92 (F): -5.957 0.258 2.427 -3.800 -3.086 0.765 RESID 93 (A): -0.642 0.397 1.327 -0.027 0.850 -0.565 RESID 94 (E): 0.944 -0.103 -0.629 0.619 1.075 -0.197 RESID 95 (L): -4.468 -0.138 2.009 0.433 ----- -0.141 RESID 96 (P): ----- ----- 1.044 0.210 0.734 ----- RESID 97 (Q): -3.906 0.064 -1.096 -1.022 0.235 -0.018 RESID 98 (L): 3.801 -0.529 0.535 0.690 1.390 -0.108 RESID 99 (A): -3.577 -0.215 -2.185 -0.055 0.359 -0.485 RESID 100 (N): -4.839 -0.014 -1.698 -2.080 0.556 -0.364 RESID 101 (M): -5.641 -0.354 -2.215 0.528 2.794 0.107 RESID 102 (N): -2.532 0.409 -2.531 -2.549 4.419 -0.814 RESID 103 (S): ----- ----- -0.416 0.182 0.460 ----- RESID 104 (D): -1.326 0.356 -0.707 -0.068 0.589 0.783 RESID 105 (A): 2.274 -0.106 -1.260 -0.780 -0.934 -0.056 RESID 106 (A): -0.196 -0.342 0.374 2.184 -0.643 -0.185 RESID 107 (G): -2.004 ----- 0.116 0.137 ----- 0.184 RESID 108 (V): 6.092 0.354 -0.034 1.063 0.272 0.422 RESID 109 (N): 5.455 0.074 -0.483 0.420 1.158 -0.007 RESID 110 (L): -1.735 0.306 -2.196 0.212 1.165 -0.576 RESID 111 (S): -5.405 -0.077 -0.813 -0.309 3.243 -0.034 RESID 112 (L): 2.493 -0.366 -0.948 -0.127 0.430 0.160 RESID 113 (R): -0.238 -0.073 -0.951 -0.329 -1.155 -0.714 RESID 114 (R): 2.849 0.650 0.180 -0.968 1.331 0.389 RESID 115 (N): 3.181 0.057 0.028 0.613 1.203 0.448 RESID 116 (G): 1.875 ----- ----- ----- ----- 0.715 RESID 117 (N): 3.226 -0.859 -2.272 1.180 -1.922 0.779 RESID 118 (I): 2.262 -0.241 1.210 0.241 -1.375 -0.329 RESID 119 (V): 3.782 0.171 -0.874 1.127 0.721 -0.184 RESID 120 (I): 2.863 -0.393 1.087 1.810 1.979 -0.195 RESID 121 (L): 2.982 0.180 1.369 0.160 0.355 0.116 RESID 122 (E): 3.444 -0.450 0.155 1.135 0.407 -0.272 RESID 123 (G): 0.087 ----- -0.036 0.820 ----- -0.177 RESID 124 (R): 5.295 -0.122 -0.255 0.885 -1.852 0.096 RESID 125 (A): 2.717 0.114 -0.520 -0.211 0.384 -0.186 RESID 126 (D): -4.683 -0.183 0.480 0.539 -0.547 -0.073 RESID 127 (L): 2.707 -0.223 1.846 1.902 -0.311 -0.364 RESID 128 (T): 2.562 -0.835 -0.498 1.807 0.464 0.893 RESID 129 (S): -4.854 0.082 -0.309 -0.544 0.639 0.268 RESID 130 (V): 3.500 0.161 -0.528 -0.274 0.312 -0.428 RESID 133 (P): ----- ----- 1.147 0.479 -0.150 ----- RESID 134 (D): 0.738 0.144 0.517 0.066 0.845 0.139 RESID 135 (A): 0.525 -0.376 0.472 3.127 -1.057 0.149 RESID 136 (D): 2.361 -0.632 -1.530 -0.205 -2.537 0.185 RESID 137 (V): 1.996 0.566 -0.143 -0.181 0.568 -0.128 RESID 138 (E): -1.807 0.197 -1.163 0.318 4.212 -0.869 RESID 139 (L): -2.124 0.213 -0.463 -0.047 1.970 -0.341 RESID 140 (T): -0.615 0.342 0.206 0.633 0.437 -0.442 RESID 141 (V): -1.602 -0.545 -1.387 0.405 0.477 0.268 RESID 142 (A): -0.138 0.269 0.311 0.768 0.292 -0.364 RESID 143 (F): 2.142 -0.969 1.002 2.348 -0.192 0.611 RESID 144 (P): ----- 0.098 -1.548 0.204 0.976 ----- RESID 145 (A): -2.737 -0.044 -1.631 -1.198 3.257 -1.109 RESID 146 (A): -3.042 -0.976 2.337 0.867 -1.703 0.571 RESID 147 (V): -1.441 -0.038 2.595 0.071 -0.986 -0.790 RESID 148 (T): -0.315 -0.330 0.563 0.311 -0.773 0.107 RESID 149 (S): -0.399 -0.259 0.682 -0.765 -1.103 -0.809 RESID 150 (T): 0.982 0.489 -1.746 0.499 -1.578 0.107 RESID 151 (N): -0.711 0.093 2.657 -0.123 -1.423 -0.783 RESID 152 (G): 0.405 ----- -0.702 -3.037 ----- 0.784 RESID 153 (D): -4.568 -0.224 0.565 1.748 -0.455 0.128 RESID 154 (R): 1.258 0.508 0.740 -0.401 -0.979 0.054 RESID 155 (I): 2.902 -0.059 0.175 0.869 -0.966 -0.630 RESID 156 (E): 1.906 0.013 0.153 1.222 0.859 0.378 RESID 157 (P): ----- -0.245 1.338 2.220 -0.303 ----- RESID 158 (E): -2.181 0.120 0.621 1.379 -0.254 -0.143 RESID 159 (V): -1.390 0.623 0.534 1.030 0.276 0.058 RESID 160 (V): -1.959 0.427 -0.393 -0.813 -0.635 0.170 RESID 161 (Q): 2.596 0.288 0.487 0.187 3.237 0.104 RESID 162 (W): 0.575 -0.115 -0.198 2.972 0.206 0.268 RESID 163 (K): -0.047 -0.135 1.001 -0.037 -0.757 0.010 RESID 164 (L): 0.158 -0.187 0.459 2.125 0.170 -0.685 RESID 165 (K): 0.379 -0.408 0.550 1.000 -2.008 0.209 RESID 166 (P): ----- -0.302 -1.561 1.062 0.342 ----- RESID 167 (G): -1.326 ----- -0.352 0.603 ----- -1.151 RESID 168 (V): -8.125 0.374 1.252 -1.312 3.356 -0.576 RESID 169 (V): 0.680 0.516 1.240 0.561 -0.071 0.453 RESID 170 (S): -2.320 0.166 -1.046 1.916 1.027 0.220 RESID 171 (T): 0.322 0.010 0.563 0.562 0.171 -0.066 RESID 172 (M): 3.032 0.239 0.469 1.266 0.694 -0.652 RESID 173 (S): -2.682 -0.191 1.636 0.272 -0.405 -0.028 RESID 174 (A): 1.984 0.200 -0.710 0.529 0.444 -0.257 RESID 175 (Q): -4.056 -0.054 -0.627 -0.088 -0.255 -0.713 RESID 176 (A): -2.711 -0.109 -0.640 0.479 1.504 -0.504 RESID 177 (R): -1.076 1.125 1.236 -1.140 1.656 -0.256 RESID 178 (Y): -2.342 0.046 -2.046 1.860 -4.669 -0.198 RESID 179 (T): 1.281 -0.489 -1.067 2.083 2.499 -0.196 RESID 180 (D): -2.347 -0.178 -0.364 -2.566 0.943 0.240 RESID 181 (P): ----- 0.004 1.008 0.280 0.291 ----- RESID 182 (N): 2.634 0.049 1.192 0.825 1.059 0.308 RESID 183 (T): 3.157 0.305 0.979 -0.174 1.919 -0.206 RESID 184 (R): -1.218 -0.275 ----- ----- ----- -0.854 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 149 Average Difference: 0.383 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 167 Average Difference: -0.009 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 157 Average Difference: -0.012 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 157 Average Difference: -0.346 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 145 Average Difference: -0.364 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 149 Average Difference: 0.064 +/- 0.483 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 119.989 0.461 RESID 16 (R): HA 4.257 4.257 4.433 -0.176 RESID 16 (R): C 176.490 176.490 176.283 0.207 RESID 16 (R): CA 56.460 56.460 56.590 -0.131 RESID 16 (R): CB 30.980 30.980 31.104 -0.124 RESID 16 (R): H 8.246 8.246 8.384 -0.138 RESID 17 (E): N 121.190 121.190 121.128 0.062 RESID 17 (E): HA 4.178 4.178 4.433 -0.255 RESID 17 (E): C 176.230 176.230 174.862 1.368 RESID 17 (E): CA 57.270 57.270 55.837 1.433 RESID 17 (E): CB 30.180 30.180 30.321 -0.141 RESID 17 (E): H 8.598 8.598 8.370 0.228 RESID 18 (N): N 119.050 119.050 123.924 -4.874 RESID 18 (N): HA 4.613 4.613 4.738 -0.125 RESID 18 (N): C 174.970 174.970 175.108 -0.138 RESID 18 (N): CA 53.410 53.410 53.205 0.205 RESID 18 (N): CB 39.000 39.000 38.827 0.173 RESID 18 (N): H 8.347 8.347 8.749 -0.402 RESID 19 (L): N 122.080 122.080 124.889 -2.809 RESID 19 (L): HA 4.180 4.180 4.773 -0.593 RESID 19 (L): C 176.930 176.930 174.837 2.093 RESID 19 (L): CA 55.570 55.570 54.628 0.942 RESID 19 (L): CB 42.620 42.620 40.420 2.200 RESID 19 (L): H 8.022 8.022 8.248 -0.226 RESID 20 (Y): N 119.750 119.750 121.793 -2.043 RESID 20 (Y): HA 4.490 4.490 4.678 -0.188 RESID 20 (Y): C 175.560 175.560 175.390 0.170 RESID 20 (Y): CA 57.950 57.950 57.245 0.705 RESID 20 (Y): CB 38.850 38.850 38.235 0.615 RESID 20 (Y): H 8.005 8.005 7.894 0.111 RESID 21 (F): N 121.300 121.300 121.646 -0.346 RESID 21 (F): HA 4.537 4.537 4.572 -0.035 RESID 21 (F): C 175.350 175.350 175.251 0.099 RESID 21 (F): CA 58.210 58.210 57.452 0.758 RESID 21 (F): CB 39.940 39.940 41.101 -1.161 RESID 21 (F): H 8.118 8.118 7.823 0.295 RESID 22 (Q): N 122.100 122.100 120.516 1.584 RESID 22 (Q): HA 4.257 4.257 4.094 0.163 RESID 22 (Q): C 175.760 175.760 176.473 -0.713 RESID 22 (Q): CA 56.020 56.020 55.803 0.217 RESID 22 (Q): CB 29.750 29.750 28.268 1.482 RESID 22 (Q): H 8.202 8.202 7.424 0.778 RESID 23 (G): N 108.260 108.260 113.740 -5.480 RESID 23 (G): C 173.340 173.340 173.419 -0.079 RESID 23 (G): CA 45.340 45.340 44.434 0.906 RESID 23 (G): H 7.529 7.529 8.819 -1.290 RESID 26 (L): HA 4.882 4.882 4.592 0.290 RESID 26 (L): C 175.590 175.590 175.895 -0.305 RESID 26 (L): CA 55.430 55.430 54.967 0.463 RESID 26 (L): CB 46.040 46.040 42.069 3.971 RESID 27 (R): N 127.470 127.470 128.516 -1.046 RESID 27 (R): HA 5.102 5.102 5.372 -0.270 RESID 27 (R): C 173.540 173.540 174.367 -0.827 RESID 27 (R): CA 55.200 55.200 54.353 0.847 RESID 27 (R): CB 34.210 34.210 32.392 1.819 RESID 27 (R): H 9.050 9.050 9.207 -0.157 RESID 28 (V): N 126.200 126.200 127.270 -1.070 RESID 28 (V): HA 5.181 5.181 4.949 0.232 RESID 28 (V): C 175.070 175.070 174.239 0.831 RESID 28 (V): CA 60.420 60.420 60.932 -0.512 RESID 28 (V): CB 34.950 34.950 32.438 2.511 RESID 28 (V): H 9.256 9.256 9.015 0.241 RESID 29 (R): N 125.660 125.660 128.971 -3.311 RESID 29 (R): HA 5.261 5.261 5.383 -0.122 RESID 29 (R): C 174.450 174.450 174.175 0.275 RESID 29 (R): CA 54.090 54.090 53.819 0.271 RESID 29 (R): CB 34.140 34.140 33.404 0.736 RESID 29 (R): H 8.896 8.896 9.322 -0.426 RESID 30 (A): N 126.340 126.340 131.641 -5.301 RESID 30 (A): HA 5.469 5.469 5.165 0.304 RESID 30 (A): C 175.320 175.320 175.765 -0.445 RESID 30 (A): CA 50.510 50.510 50.323 0.187 RESID 30 (A): CB 22.710 22.710 20.828 1.882 RESID 30 (A): H 8.904 8.904 9.313 -0.409 RESID 31 (S): N 119.770 119.770 121.324 -1.554 RESID 31 (S): HA 5.623 5.623 5.865 -0.242 RESID 31 (S): C 173.740 173.740 173.470 0.270 RESID 31 (S): CA 56.240 56.240 56.764 -0.523 RESID 31 (S): CB 64.840 64.840 64.655 0.185 RESID 31 (S): H 8.985 8.985 9.140 -0.155 RESID 32 (I): N 121.310 121.310 122.426 -1.116 RESID 32 (I): HA 5.247 5.247 4.630 0.617 RESID 32 (I): C 174.970 174.970 173.954 1.016 RESID 32 (I): CA 59.510 59.510 59.545 -0.035 RESID 32 (I): CB 41.850 41.850 41.653 0.197 RESID 32 (I): H 8.936 8.936 9.326 -0.390 RESID 33 (T): N 122.930 122.930 121.296 1.634 RESID 33 (T): HA 4.881 4.881 5.385 -0.504 RESID 33 (T): C 172.590 172.590 173.077 -0.487 RESID 33 (T): CA 61.930 61.930 61.765 0.165 RESID 33 (T): CB 71.130 71.130 70.804 0.326 RESID 33 (T): H 9.679 9.679 8.978 0.701 RESID 34 (I): N 128.720 128.720 128.207 0.513 RESID 34 (I): HA 4.615 4.615 4.990 -0.375 RESID 34 (I): C 175.170 175.170 173.914 1.256 RESID 34 (I): CA 60.680 60.680 58.861 1.819 RESID 34 (I): CB 40.430 40.430 40.934 -0.504 RESID 34 (I): H 8.644 8.644 9.055 -0.411 RESID 35 (S): N 125.340 125.340 125.086 0.254 RESID 35 (S): HA 4.897 4.897 5.164 -0.267 RESID 35 (S): C 173.700 173.700 173.325 0.375 RESID 35 (S): CA 56.370 56.370 56.201 0.169 RESID 35 (S): CB 64.510 64.510 64.121 0.389 RESID 35 (S): H 9.413 9.413 9.298 0.115 RESID 36 (P): C 175.420 175.420 176.633 -1.213 RESID 36 (P): CA 64.680 64.680 64.662 0.018 RESID 36 (P): CB 31.770 31.770 31.804 -0.034 RESID 37 (D): N 114.040 114.040 116.100 -2.060 RESID 37 (D): HA 4.642 4.642 4.554 0.088 RESID 37 (D): C 173.770 173.770 176.100 -2.330 RESID 37 (D): CA 53.490 53.490 54.909 -1.419 RESID 37 (D): CB 40.490 40.490 40.538 -0.047 RESID 37 (D): H 7.679 7.679 8.120 -0.441 RESID 38 (D): N 116.030 116.030 117.617 -1.587 RESID 38 (D): HA 3.969 3.969 4.274 -0.305 RESID 38 (D): C 172.640 172.640 174.145 -1.505 RESID 38 (D): CA 55.550 55.550 55.219 0.330 RESID 38 (D): CB 36.360 36.360 39.798 -3.438 RESID 38 (D): H 8.368 8.368 8.190 0.178 RESID 39 (L): N 113.820 113.820 119.758 -5.938 RESID 39 (L): HA 5.232 5.232 5.545 -0.313 RESID 39 (L): C 177.910 177.910 174.702 3.208 RESID 39 (L): CA 52.750 52.750 53.583 -0.833 RESID 39 (L): CB 45.250 45.250 44.528 0.722 RESID 39 (L): H 7.086 7.086 7.659 -0.573 RESID 40 (V): N 122.460 122.460 127.843 -5.383 RESID 40 (V): HA 5.035 5.035 4.749 0.286 RESID 40 (V): C 175.160 175.160 175.262 -0.102 RESID 40 (V): CA 62.090 62.090 60.335 1.755 RESID 40 (V): CB 34.410 34.410 34.123 0.287 RESID 40 (V): H 10.020 10.020 9.174 0.847 RESID 41 (S): N 121.400 121.400 118.856 2.544 RESID 41 (S): HA 5.077 5.077 4.673 0.404 RESID 41 (S): C 171.710 171.710 172.683 -0.973 RESID 41 (S): CA 56.500 56.500 56.698 -0.198 RESID 41 (S): CB 66.850 66.850 66.185 0.665 RESID 41 (S): H 8.858 8.858 9.035 -0.177 RESID 42 (G): N 108.790 108.790 105.903 2.887 RESID 42 (G): C 170.990 170.990 171.027 -0.037 RESID 42 (G): CA 47.100 47.100 45.504 1.597 RESID 42 (G): H 7.738 7.738 8.063 -0.325 RESID 43 (E): N 117.740 117.740 117.238 0.502 RESID 43 (E): HA 5.418 5.418 5.371 0.047 RESID 43 (E): C 175.080 175.080 174.645 0.435 RESID 43 (E): CA 54.470 54.470 54.886 -0.416 RESID 43 (E): CB 34.550 34.550 33.786 0.764 RESID 43 (E): H 8.506 8.506 8.890 -0.384 RESID 44 (I): N 122.500 122.500 123.978 -1.478 RESID 44 (I): HA 5.020 5.020 4.900 0.120 RESID 44 (I): C 174.100 174.100 174.611 -0.511 RESID 44 (I): CA 59.930 59.930 60.146 -0.216 RESID 44 (I): CB 43.270 43.270 40.047 3.223 RESID 44 (I): H 9.355 9.355 9.306 0.049 RESID 45 (I): N 126.970 126.970 129.196 -2.226 RESID 45 (I): HA 4.211 4.211 4.327 -0.116 RESID 45 (I): C 173.920 173.920 173.956 -0.036 RESID 45 (I): CA 60.690 60.690 59.546 1.144 RESID 45 (I): CB 41.580 41.580 39.787 1.793 RESID 45 (I): H 9.053 9.053 9.147 -0.094 RESID 46 (A): N 128.540 128.540 130.986 -2.446 RESID 46 (A): HA 4.950 4.950 5.132 -0.182 RESID 46 (A): C 173.270 173.270 175.078 -1.808 RESID 46 (A): CA 50.840 50.840 49.850 0.990 RESID 46 (A): CB 21.020 21.020 20.718 0.301 RESID 46 (A): H 8.611 8.611 9.159 -0.548 RESID 47 (A): N 124.920 124.920 126.585 -1.665 RESID 47 (A): HA 5.210 5.210 4.919 0.291 RESID 47 (A): C 173.720 173.720 174.911 -1.191 RESID 47 (A): CA 51.160 51.160 50.251 0.909 RESID 47 (A): CB 24.340 24.340 22.205 2.135 RESID 47 (A): H 9.068 9.068 8.945 0.123 RESID 48 (A): N 120.770 120.770 125.191 -4.421 RESID 48 (A): HA 5.609 5.609 5.070 0.539 RESID 48 (A): C 173.850 173.850 175.663 -1.813 RESID 48 (A): CA 51.160 51.160 49.797 1.363 RESID 48 (A): CB 23.920 23.920 22.713 1.207 RESID 48 (A): H 9.460 9.460 9.199 0.261 RESID 53 (S): C 174.960 174.960 175.254 -0.294 RESID 53 (S): CA 61.450 61.450 60.571 0.879 RESID 53 (S): CB 63.490 63.490 63.037 0.453 RESID 54 (K): N 120.010 120.010 117.397 2.613 RESID 54 (K): HA 4.434 4.434 4.342 0.092 RESID 54 (K): C 176.020 176.020 175.730 0.290 RESID 54 (K): CA 55.670 55.670 55.629 0.041 RESID 54 (K): CB 32.790 32.790 32.145 0.645 RESID 54 (K): H 8.065 8.065 8.105 -0.040 RESID 55 (D): N 121.500 121.500 123.047 -1.547 RESID 55 (D): HA 4.570 4.570 4.552 0.018 RESID 55 (D): C 176.210 176.210 175.898 0.312 RESID 55 (D): CA 54.590 54.590 55.719 -1.129 RESID 55 (D): CB 42.120 42.120 40.065 2.055 RESID 55 (D): H 7.342 7.342 7.571 -0.229 RESID 56 (T): N 115.620 115.620 118.513 -2.893 RESID 56 (T): HA 4.351 4.351 4.448 -0.097 RESID 56 (T): C 175.850 175.850 173.352 2.498 RESID 56 (T): CA 61.770 61.770 62.333 -0.563 RESID 56 (T): CB 69.370 69.370 70.052 -0.682 RESID 56 (T): H 8.279 8.279 7.996 0.283 RESID 57 (G): N 109.740 109.740 108.671 1.069 RESID 57 (G): C 171.580 171.580 171.849 -0.269 RESID 57 (G): CA 45.570 45.570 44.643 0.927 RESID 57 (G): H 8.392 8.392 7.527 0.865 RESID 58 (P): HA 4.242 4.242 4.334 -0.092 RESID 58 (P): C 175.250 175.250 175.881 -0.631 RESID 58 (P): CA 63.580 63.580 63.161 0.419 RESID 58 (P): CB 32.650 32.650 32.779 -0.129 RESID 59 (A): N 125.720 125.720 124.825 0.895 RESID 59 (A): HA 4.551 4.551 4.648 -0.097 RESID 59 (A): C 177.290 177.290 176.414 0.876 RESID 59 (A): CA 50.910 50.910 50.825 0.085 RESID 59 (A): CB 21.770 21.770 20.657 1.113 RESID 59 (A): H 8.519 8.519 8.304 0.215 RESID 60 (L): N 121.740 121.740 123.188 -1.448 RESID 60 (L): HA 4.784 4.784 4.495 0.289 RESID 60 (L): C 175.420 175.420 176.673 -1.253 RESID 60 (L): CA 53.280 53.280 54.367 -1.087 RESID 60 (L): CB 42.590 42.590 42.731 -0.141 RESID 60 (L): H 8.363 8.363 8.523 -0.160 RESID 61 (D): N 117.480 117.480 125.000 -7.520 RESID 61 (D): HA 4.559 4.559 4.773 -0.214 RESID 61 (D): C 177.190 177.190 175.984 1.206 RESID 61 (D): CA 53.890 53.890 53.795 0.095 RESID 61 (D): CB 41.170 41.170 41.154 0.016 RESID 61 (D): H 7.758 7.758 8.743 -0.985 RESID 62 (G): N 109.820 109.820 109.934 -0.114 RESID 62 (G): C 173.360 173.360 173.697 -0.337 RESID 62 (G): CA 45.130 45.130 44.569 0.561 RESID 62 (G): H 8.656 8.656 8.297 0.359 RESID 63 (D): N 121.160 121.160 125.846 -4.686 RESID 63 (D): HA 4.502 4.502 4.675 -0.173 RESID 63 (D): C 176.020 176.020 175.800 0.220 RESID 63 (D): CA 55.100 55.100 54.456 0.644 RESID 63 (D): CB 41.720 41.720 41.223 0.497 RESID 63 (D): H 8.099 8.099 7.884 0.215 RESID 64 (V): N 114.530 114.530 119.668 -5.138 RESID 64 (V): HA 4.441 4.441 4.597 -0.156 RESID 64 (V): C 175.410 175.410 174.384 1.026 RESID 64 (V): CA 57.510 57.510 57.604 -0.094 RESID 64 (V): CB 33.800 33.800 33.183 0.617 RESID 64 (V): H 7.721 7.721 7.699 0.022 RESID 65 (P): HA 4.475 4.475 4.296 0.179 RESID 66 (F): N 113.770 113.770 114.348 -0.578 RESID 66 (F): HA 5.285 5.285 4.980 0.305 RESID 66 (F): H 5.717 5.717 7.135 -1.418 RESID 67 (S): N 116.550 116.550 118.091 -1.541 RESID 67 (S): HA 4.037 4.037 4.016 0.021 RESID 67 (S): C 175.300 175.300 176.344 -1.044 RESID 67 (S): CA 63.030 63.030 62.728 0.302 RESID 67 (S): H 7.521 7.521 7.842 -0.321 RESID 68 (Q): N 120.360 120.360 117.768 2.592 RESID 68 (Q): HA 4.421 4.421 4.214 0.207 RESID 68 (Q): C 177.110 177.110 176.506 0.604 RESID 68 (Q): CA 58.130 58.130 57.985 0.145 RESID 68 (Q): CB 27.340 27.340 27.902 -0.562 RESID 68 (Q): H 9.197 9.197 8.644 0.553 RESID 69 (K): N 118.620 118.620 117.393 1.227 RESID 69 (K): HA 4.598 4.598 4.579 0.019 RESID 69 (K): C 175.180 175.180 174.728 0.452 RESID 69 (K): CA 57.480 57.480 55.850 1.629 RESID 69 (K): CB 34.170 34.170 34.306 -0.136 RESID 69 (K): H 8.465 8.465 8.180 0.285 RESID 70 (V): N 117.230 117.230 119.207 -1.977 RESID 70 (V): HA 4.979 4.979 4.753 0.226 RESID 70 (V): C 173.500 173.500 173.764 -0.264 RESID 70 (V): CA 60.820 60.820 59.843 0.977 RESID 70 (V): CB 35.320 35.320 33.978 1.342 RESID 70 (V): H 7.585 7.585 7.778 -0.193 RESID 71 (A): N 129.280 129.280 132.624 -3.344 RESID 71 (A): HA 4.936 4.936 4.771 0.165 RESID 71 (A): C 177.020 177.020 176.260 0.760 RESID 71 (A): CA 51.320 51.320 50.831 0.489 RESID 71 (A): CB 21.190 21.190 19.756 1.433 RESID 71 (A): H 9.009 9.009 9.239 -0.230 RESID 72 (V): N 127.330 127.330 127.250 0.080 RESID 72 (V): HA 5.163 5.163 5.047 0.116 RESID 72 (V): C 175.860 175.860 175.847 0.013 RESID 72 (V): CA 61.880 61.880 61.912 -0.032 RESID 72 (V): CB 33.630 33.630 32.529 1.101 RESID 72 (V): H 9.082 9.082 8.594 0.488 RESID 73 (S): N 122.040 122.040 124.048 -2.008 RESID 73 (S): HA 4.951 4.951 4.848 0.103 RESID 73 (S): C 173.460 173.460 172.542 0.918 RESID 73 (S): CA 57.220 57.220 56.367 0.853 RESID 73 (S): CB 66.700 66.700 66.077 0.623 RESID 73 (S): H 9.520 9.520 9.145 0.375 RESID 74 (N): N 119.030 119.030 119.890 -0.860 RESID 74 (N): HA 5.005 5.005 4.882 0.123 RESID 74 (N): C 174.040 174.040 174.395 -0.355 RESID 74 (N): CA 54.590 54.590 53.218 1.372 RESID 74 (N): CB 39.580 39.580 39.525 0.055 RESID 74 (N): H 8.713 8.713 8.603 0.110 RESID 75 (Y): N 124.580 124.580 128.818 -4.238 RESID 75 (Y): HA 4.582 4.582 4.716 -0.134 RESID 75 (Y): C 173.570 173.570 174.108 -0.538 RESID 75 (Y): CA 57.480 57.480 58.168 -0.688 RESID 75 (Y): CB 42.490 42.490 40.107 2.383 RESID 75 (Y): H 8.409 8.409 9.172 -0.763 RESID 76 (D): N 128.860 128.860 129.773 -0.913 RESID 76 (D): HA 5.093 5.093 5.253 -0.160 RESID 76 (D): C 174.750 174.750 174.366 0.384 RESID 76 (D): CA 53.420 53.420 53.155 0.265 RESID 76 (D): CB 41.880 41.880 42.424 -0.544 RESID 76 (D): H 8.057 8.057 8.208 -0.151 RESID 77 (S): N 117.800 117.800 121.735 -3.935 RESID 77 (S): HA 4.373 4.373 4.591 -0.218 RESID 77 (S): C 174.680 174.680 173.252 1.428 RESID 77 (S): CA 58.980 58.980 58.148 0.832 RESID 77 (S): CB 65.220 65.220 64.603 0.617 RESID 77 (S): H 7.594 7.594 8.177 -0.583 RESID 78 (D): N 123.410 123.410 123.050 0.360 RESID 78 (D): HA 4.347 4.347 4.433 -0.086 RESID 78 (D): C 174.720 174.720 175.942 -1.222 RESID 78 (D): CA 55.970 55.970 55.018 0.952 RESID 78 (D): CB 40.190 40.190 40.825 -0.635 RESID 78 (D): H 9.089 9.089 8.805 0.284 RESID 79 (G): N 105.240 105.240 102.027 3.213 RESID 79 (G): C 173.930 173.930 173.672 0.258 RESID 79 (G): CA 45.420 45.420 45.246 0.174 RESID 79 (G): H 8.631 8.631 8.034 0.597 RESID 80 (Y): N 118.850 118.850 119.769 -0.919 RESID 80 (Y): HA 4.408 4.408 4.996 -0.588 RESID 80 (Y): C 175.200 175.200 174.613 0.587 RESID 80 (Y): CA 58.260 58.260 57.817 0.443 RESID 80 (Y): CB 40.730 40.730 40.897 -0.167 RESID 80 (Y): H 8.228 8.228 7.857 0.371 RESID 81 (V): N 114.830 114.830 115.148 -0.318 RESID 81 (V): HA 5.346 5.346 5.563 -0.217 RESID 81 (V): C 175.580 175.580 175.506 0.074 RESID 81 (V): CA 59.310 59.310 59.319 -0.009 RESID 81 (V): CB 35.590 35.590 34.618 0.972 RESID 81 (V): H 9.058 9.058 9.161 -0.103 RESID 82 (G): N 110.680 110.680 112.560 -1.880 RESID 82 (G): C 174.230 174.230 172.585 1.645 RESID 82 (G): CA 46.930 46.930 45.881 1.049 RESID 82 (G): H 8.439 8.439 9.089 -0.650 RESID 83 (S): N 122.560 122.560 115.546 7.014 RESID 83 (S): HA 5.473 5.473 5.457 0.016 RESID 83 (S): C 169.920 169.920 172.770 -2.850 RESID 83 (S): CA 58.130 58.130 56.886 1.244 RESID 83 (S): CB 67.720 67.720 67.180 0.540 RESID 83 (S): H 9.289 9.289 8.869 0.420 RESID 84 (Q): N 121.660 121.660 118.179 3.481 RESID 84 (Q): HA 5.439 5.439 5.464 -0.025 RESID 84 (Q): C 173.290 173.290 173.740 -0.450 RESID 84 (Q): CA 53.350 53.350 54.032 -0.682 RESID 84 (Q): CB 32.750 32.750 33.296 -0.546 RESID 84 (Q): H 9.227 9.227 9.301 -0.074 RESID 85 (A): N 125.650 125.650 126.929 -1.279 RESID 85 (A): HA 5.647 5.647 5.140 0.507 RESID 85 (A): C 175.950 175.950 175.203 0.747 RESID 85 (A): CA 50.070 50.070 50.439 -0.369 RESID 85 (A): CB 23.150 23.150 21.358 1.792 RESID 85 (A): H 9.565 9.565 9.317 0.248 RESID 86 (V): N 120.460 120.460 126.046 -5.586 RESID 86 (V): HA 4.892 4.892 4.914 -0.022 RESID 86 (V): C 175.330 175.330 174.857 0.473 RESID 86 (V): CA 61.020 61.020 60.799 0.221 RESID 86 (V): CB 34.580 34.580 32.670 1.910 RESID 86 (V): H 8.831 8.831 9.244 -0.413 RESID 87 (F): N 122.820 122.820 126.401 -3.581 RESID 87 (F): HA 6.118 6.118 5.653 0.465 RESID 87 (F): C 174.680 174.680 174.254 0.426 RESID 87 (F): CA 54.270 54.270 54.671 -0.401 RESID 87 (F): CB 42.700 42.700 42.509 0.191 RESID 87 (F): H 8.367 8.367 9.080 -0.713 RESID 88 (S): N 114.380 114.380 116.527 -2.147 RESID 88 (S): HA 4.943 4.943 4.589 0.354 RESID 88 (S): C 172.100 172.100 173.268 -1.168 RESID 88 (S): CA 57.410 57.410 57.694 -0.284 RESID 88 (S): CB 66.090 66.090 66.444 -0.354 RESID 88 (S): H 8.317 8.317 8.583 -0.266 RESID 89 (D): N 120.080 120.080 121.771 -1.691 RESID 89 (D): HA 4.026 4.026 4.318 -0.292 RESID 89 (D): C 175.650 175.650 174.802 0.848 RESID 89 (D): CA 56.040 56.040 55.315 0.725 RESID 89 (D): CB 38.980 38.980 40.235 -1.255 RESID 89 (D): H 8.373 8.373 8.528 -0.155 RESID 90 (L): N 120.920 120.920 117.670 3.250 RESID 90 (L): HA 4.327 4.327 5.004 -0.677 RESID 90 (L): C 177.990 177.990 176.463 1.527 RESID 90 (L): CA 55.910 55.910 53.193 2.717 RESID 90 (L): CB 42.610 42.610 45.852 -3.242 RESID 90 (L): H 9.440 9.440 8.344 1.096 RESID 91 (T): N 110.970 110.970 113.866 -2.896 RESID 91 (T): HA 4.652 4.652 5.309 -0.657 RESID 91 (T): C 176.640 176.640 176.199 0.441 RESID 91 (T): CA 60.620 60.620 58.923 1.697 RESID 91 (T): CB 70.760 70.760 71.239 -0.479 RESID 91 (T): H 8.745 8.745 8.928 -0.183 RESID 92 (F): N 119.220 119.220 125.059 -5.839 RESID 92 (F): HA 4.320 4.320 4.196 0.124 RESID 92 (F): C 178.830 178.830 176.357 2.473 RESID 92 (F): CA 58.200 58.200 61.178 -2.978 RESID 92 (F): CB 36.020 36.020 39.330 -3.310 RESID 92 (F): H 9.378 9.378 8.955 0.423 RESID 93 (A): N 118.700 118.700 120.610 -1.910 RESID 93 (A): HA 4.234 4.234 3.995 0.239 RESID 93 (A): C 179.900 179.900 178.686 1.214 RESID 93 (A): CA 54.270 54.270 54.398 -0.128 RESID 93 (A): CB 19.170 19.170 18.246 0.924 RESID 93 (A): H 8.036 8.036 7.783 0.253 RESID 94 (E): N 118.280 118.280 117.331 0.949 RESID 94 (E): HA 3.966 3.966 4.041 -0.075 RESID 94 (E): C 177.370 177.370 178.108 -0.738 RESID 94 (E): CA 58.000 58.000 56.997 1.003 RESID 94 (E): CB 30.250 30.250 29.227 1.023 RESID 94 (E): H 7.455 7.455 7.639 -0.184 RESID 95 (L): N 117.740 117.740 120.949 -3.209 RESID 95 (L): HA 3.840 3.840 3.851 -0.011 RESID 95 (L): C 177.290 177.290 175.805 1.485 RESID 95 (L): CA 59.900 59.900 59.851 0.049 RESID 95 (L): H 7.121 7.121 7.071 0.050 RESID 96 (P): C 179.870 179.870 178.680 1.190 RESID 96 (P): CA 65.800 65.800 65.755 0.045 RESID 96 (P): CB 31.600 31.600 31.305 0.295 RESID 97 (Q): N 114.090 114.090 116.669 -2.579 RESID 97 (Q): HA 4.187 4.187 4.045 0.142 RESID 97 (Q): C 177.900 177.900 178.687 -0.787 RESID 97 (Q): CA 57.670 57.670 58.921 -1.251 RESID 97 (Q): CB 29.000 29.000 28.660 0.340 RESID 97 (Q): H 7.787 7.787 8.237 -0.450 RESID 98 (L): N 119.820 119.820 115.101 4.719 RESID 98 (L): HA 3.915 3.915 4.405 -0.490 RESID 98 (L): C 178.030 178.030 177.627 0.403 RESID 98 (L): CA 57.670 57.670 57.052 0.618 RESID 98 (L): CB 42.440 42.440 41.019 1.421 RESID 98 (L): H 8.086 8.086 8.249 -0.163 RESID 99 (A): N 118.210 118.210 122.542 -4.332 RESID 99 (A): HA 3.807 3.807 4.016 -0.209 RESID 99 (A): C 177.090 177.090 179.457 -2.367 RESID 99 (A): CA 54.730 54.730 54.673 0.057 RESID 99 (A): CB 18.400 18.400 18.018 0.382 RESID 99 (A): H 7.349 7.349 7.748 -0.399 RESID 100 (N): N 112.410 112.410 118.047 -5.637 RESID 100 (N): HA 4.374 4.374 4.399 -0.025 RESID 100 (N): C 176.240 176.240 177.821 -1.581 RESID 100 (N): CA 54.270 54.270 56.028 -1.758 RESID 100 (N): CB 38.620 38.620 37.980 0.640 RESID 100 (N): H 7.443 7.443 7.610 -0.167 RESID 101 (M): N 115.650 115.650 121.132 -5.482 RESID 101 (M): HA 3.738 3.738 4.009 -0.271 RESID 101 (M): C 176.070 176.070 178.088 -2.018 RESID 101 (M): CA 59.510 59.510 59.439 0.071 RESID 101 (M): CB 35.170 35.170 32.438 2.732 RESID 101 (M): H 7.733 7.733 7.753 -0.020 RESID 102 (N): N 114.600 114.600 117.542 -2.942 RESID 102 (N): HA 4.832 4.832 4.386 0.447 RESID 102 (N): C 174.870 174.870 177.851 -2.981 RESID 102 (N): CA 53.610 53.610 56.342 -2.732 RESID 102 (N): CB 42.930 42.930 38.663 4.267 RESID 102 (N): H 7.189 7.189 8.201 -1.012 RESID 103 (S): C 175.690 175.690 176.230 -0.540 RESID 103 (S): CA 61.540 61.540 61.359 0.181 RESID 103 (S): CB 63.350 63.350 62.489 0.861 RESID 104 (D): N 121.490 121.490 122.923 -1.433 RESID 104 (D): HA 4.750 4.750 4.504 0.246 RESID 104 (D): C 176.290 176.290 177.101 -0.811 RESID 104 (D): CA 56.560 56.560 56.388 0.172 RESID 104 (D): CB 41.330 41.330 40.890 0.440 RESID 104 (D): H 8.761 8.761 7.871 0.890 RESID 105 (A): N 121.330 121.330 119.521 1.809 RESID 105 (A): HA 4.352 4.352 4.466 -0.114 RESID 105 (A): C 175.950 175.950 177.197 -1.247 RESID 105 (A): CA 51.970 51.970 52.605 -0.635 RESID 105 (A): CB 18.890 18.890 19.680 -0.790 RESID 105 (A): H 7.847 7.847 7.724 0.123 RESID 106 (A): N 120.580 120.580 121.433 -0.853 RESID 106 (A): HA 4.117 4.117 4.469 -0.352 RESID 106 (A): C 178.440 178.440 178.272 0.168 RESID 106 (A): CA 54.460 54.460 52.296 2.164 RESID 106 (A): CB 19.200 19.200 20.245 -1.045 RESID 106 (A): H 7.183 7.183 7.615 -0.432 RESID 107 (G): N 106.130 106.130 107.823 -1.693 RESID 107 (G): C 174.310 174.310 173.835 0.475 RESID 107 (G): CA 45.750 45.750 45.531 0.220 RESID 107 (G): H 8.554 8.554 8.659 -0.105 RESID 108 (V): N 121.330 121.330 114.755 6.575 RESID 108 (V): HA 4.525 4.525 4.355 0.170 RESID 108 (V): C 174.360 174.360 173.766 0.594 RESID 108 (V): CA 61.740 61.740 59.516 2.224 RESID 108 (V): CB 32.950 32.950 33.716 -0.766 RESID 108 (V): H 7.806 7.806 7.170 0.636 RESID 109 (N): N 124.120 124.120 119.563 4.557 RESID 109 (N): HA 4.991 4.991 4.921 0.070 RESID 109 (N): C 172.880 172.880 173.805 -0.925 RESID 109 (N): CA 52.830 52.830 51.933 0.897 RESID 109 (N): CB 42.690 42.690 40.343 2.347 RESID 109 (N): H 8.617 8.617 8.321 0.296 RESID 110 (L): N 124.250 124.250 126.649 -2.399 RESID 110 (L): HA 4.768 4.768 4.720 0.048 RESID 110 (L): C 173.470 173.470 176.348 -2.878 RESID 110 (L): CA 54.990 54.990 54.307 0.683 RESID 110 (L): CB 45.600 45.600 44.425 1.175 RESID 110 (L): H 7.885 7.885 8.521 -0.636 RESID 111 (S): N 116.380 116.380 118.813 -2.433 RESID 111 (S): HA 4.711 4.711 4.881 -0.170 RESID 111 (S): C 172.350 172.350 171.950 0.400 RESID 111 (S): CA 56.890 56.890 57.598 -0.708 RESID 111 (S): CB 66.410 66.410 65.975 0.436 RESID 111 (S): H 8.681 8.681 9.016 -0.335 RESID 112 (L): N 125.080 125.080 120.412 4.668 RESID 112 (L): HA 5.078 5.078 5.365 -0.287 RESID 112 (L): C 174.950 174.950 175.255 -0.305 RESID 112 (L): CA 53.480 53.480 53.858 -0.378 RESID 112 (L): CB 46.060 46.060 46.008 0.052 RESID 112 (L): H 8.482 8.482 8.330 0.152 RESID 113 (R): N 119.310 119.310 119.443 -0.133 RESID 113 (R): HA 4.835 4.835 4.838 -0.003 RESID 113 (R): C 173.170 173.170 173.878 -0.708 RESID 113 (R): CA 54.530 54.530 54.807 -0.277 RESID 113 (R): CB 34.090 34.090 35.160 -1.070 RESID 113 (R): H 8.471 8.471 9.183 -0.712 RESID 114 (R): N 122.950 122.950 120.773 2.177 RESID 114 (R): HA 5.274 5.274 4.540 0.734 RESID 114 (R): C 175.810 175.810 175.394 0.416 RESID 114 (R): CA 54.660 54.660 55.786 -1.126 RESID 114 (R): CB 32.870 32.870 31.616 1.254 RESID 114 (R): H 8.976 8.976 8.785 0.191 RESID 115 (N): N 126.960 126.960 124.714 2.246 RESID 115 (N): HA 4.912 4.912 4.880 0.032 RESID 115 (N): C 175.230 175.230 175.126 0.104 RESID 115 (N): CA 51.910 51.910 51.495 0.415 RESID 115 (N): CB 39.970 39.970 39.122 0.848 RESID 115 (N): H 9.446 9.446 9.022 0.424 RESID 116 (G): N 116.850 116.850 115.943 0.907 RESID 116 (G): H 9.171 9.171 8.556 0.615 RESID 117 (N): N 125.360 125.360 122.373 2.987 RESID 117 (N): HA 4.425 4.425 4.814 -0.389 RESID 117 (N): C 172.050 172.050 174.230 -2.180 RESID 117 (N): CA 53.090 53.090 52.420 0.670 RESID 117 (N): CB 38.690 38.690 40.139 -1.449 RESID 117 (N): H 8.802 8.802 8.407 0.395 RESID 118 (I): N 118.420 118.420 115.456 2.964 RESID 118 (I): HA 4.613 4.613 4.867 -0.254 RESID 118 (I): C 174.560 174.560 173.422 1.138 RESID 118 (I): CA 60.160 60.160 59.711 0.449 RESID 118 (I): CB 40.180 40.180 41.785 -1.605 RESID 118 (I): H 7.661 7.661 7.974 -0.313 RESID 119 (V): N 127.270 127.270 123.378 3.892 RESID 119 (V): HA 4.778 4.778 4.449 0.329 RESID 119 (V): C 174.400 174.400 175.312 -0.912 RESID 119 (V): CA 62.130 62.130 61.393 0.737 RESID 119 (V): CB 34.290 34.290 33.163 1.127 RESID 119 (V): H 8.921 8.921 8.981 -0.060 RESID 120 (I): N 125.190 125.190 122.406 2.784 RESID 120 (I): HA 4.642 4.642 5.048 -0.406 RESID 120 (I): C 174.760 174.760 173.624 1.136 RESID 120 (I): CA 61.080 61.080 59.295 1.784 RESID 120 (I): CB 42.340 42.340 40.524 1.816 RESID 120 (I): H 8.966 8.966 9.221 -0.255 RESID 121 (L): N 130.790 130.790 127.070 3.720 RESID 121 (L): HA 5.255 5.255 5.101 0.154 RESID 121 (L): C 175.620 175.620 174.398 1.222 RESID 121 (L): CA 53.870 53.870 53.475 0.395 RESID 121 (L): CB 45.380 45.380 45.581 -0.201 RESID 121 (L): H 9.469 9.469 9.080 0.389 RESID 122 (E): N 127.240 127.240 125.892 1.348 RESID 122 (E): HA 5.065 5.065 5.236 -0.171 RESID 122 (E): C 175.150 175.150 174.685 0.465 RESID 122 (E): CA 55.380 55.380 53.973 1.407 RESID 122 (E): CB 33.820 33.820 34.317 -0.497 RESID 122 (E): H 8.737 8.737 9.248 -0.511 RESID 123 (G): N 110.660 110.660 110.082 0.578 RESID 123 (G): C 172.210 172.210 171.812 0.398 RESID 123 (G): CA 45.360 45.360 45.482 -0.122 RESID 123 (G): H 8.926 8.926 8.763 0.163 RESID 124 (R): N 122.760 122.760 119.628 3.132 RESID 124 (R): HA 4.971 4.971 5.140 -0.169 RESID 124 (R): C 173.450 173.450 173.817 -0.367 RESID 124 (R): CA 55.640 55.640 54.969 0.671 RESID 124 (R): CB 34.020 34.020 34.796 -0.776 RESID 124 (R): H 8.960 8.960 8.443 0.517 RESID 125 (A): N 125.310 125.310 125.302 0.008 RESID 125 (A): HA 4.802 4.802 4.645 0.157 RESID 125 (A): C 174.180 174.180 174.490 -0.310 RESID 125 (A): CA 51.060 51.060 51.410 -0.350 RESID 125 (A): CB 22.120 22.120 21.859 0.261 RESID 125 (A): H 8.798 8.798 9.130 -0.332 RESID 126 (D): N 122.090 122.090 126.404 -4.314 RESID 126 (D): HA 4.685 4.685 4.841 -0.156 RESID 126 (D): C 175.550 175.550 175.442 0.108 RESID 126 (D): CA 53.550 53.550 53.237 0.313 RESID 126 (D): CB 40.850 40.850 41.995 -1.145 RESID 126 (D): H 8.538 8.538 8.788 -0.250 RESID 127 (L): N 126.040 126.040 127.025 -0.985 RESID 127 (L): HA 4.715 4.715 4.751 -0.036 RESID 127 (L): C 179.010 179.010 177.952 1.058 RESID 127 (L): CA 54.920 54.920 53.887 1.033 RESID 127 (L): CB 40.180 40.180 40.442 -0.262 RESID 127 (L): H 7.633 7.633 8.309 -0.676 RESID 128 (T): N 117.300 117.300 114.920 2.380 RESID 128 (T): HA 3.431 3.431 4.195 -0.764 RESID 128 (T): C 176.060 176.060 176.502 -0.442 RESID 128 (T): CA 66.910 66.910 65.552 1.358 RESID 128 (T): CB 69.320 69.320 68.308 1.012 RESID 128 (T): H 8.946 8.946 8.894 0.052 RESID 129 (S): N 114.130 114.130 117.580 -3.450 RESID 129 (S): HA 4.438 4.438 4.431 0.007 RESID 129 (S): C 173.830 173.830 175.513 -1.683 RESID 129 (S): CA 58.980 58.980 60.051 -1.071 RESID 129 (S): CB 63.840 63.840 63.191 0.649 RESID 129 (S): H 8.562 8.562 8.298 0.264 RESID 130 (V): N 122.310 122.310 121.392 0.918 RESID 130 (V): HA 4.022 4.022 3.583 0.439 RESID 130 (V): C 175.000 175.000 176.727 -1.727 RESID 130 (V): CA 62.590 62.590 65.359 -2.769 RESID 130 (V): CB 31.930 31.930 31.355 0.575 RESID 130 (V): H 7.425 7.425 7.981 -0.556 RESID 133 (P): C 177.250 177.250 176.721 0.529 RESID 133 (P): CA 64.420 64.420 64.689 -0.270 RESID 133 (P): CB 32.260 32.260 32.152 0.108 RESID 134 (D): N 117.360 117.360 114.453 2.907 RESID 134 (D): HA 4.846 4.846 4.579 0.267 RESID 134 (D): C 175.760 175.760 175.480 0.280 RESID 134 (D): CA 53.940 53.940 52.833 1.107 RESID 134 (D): CB 41.870 41.870 40.804 1.066 RESID 134 (D): H 8.348 8.348 8.049 0.299 RESID 135 (A): N 123.540 123.540 123.286 0.254 RESID 135 (A): HA 4.283 4.283 4.311 -0.028 RESID 135 (A): C 176.200 176.200 176.272 -0.072 RESID 135 (A): CA 54.270 54.270 52.216 2.054 RESID 135 (A): CB 19.890 19.890 19.593 0.297 RESID 135 (A): H 7.338 7.338 7.436 -0.098 RESID 136 (D): N 124.730 124.730 123.659 1.071 RESID 136 (D): HA 4.669 4.669 4.841 -0.172 RESID 136 (D): C 173.480 173.480 174.843 -1.363 RESID 136 (D): CA 53.220 53.220 53.768 -0.548 RESID 136 (D): CB 42.540 42.540 44.286 -1.746 RESID 136 (D): H 8.066 8.066 8.692 -0.626 RESID 137 (V): N 125.150 125.150 125.179 -0.029 RESID 137 (V): HA 5.207 5.207 4.988 0.219 RESID 137 (V): C 174.550 174.550 174.445 0.105 RESID 137 (V): CA 61.020 61.020 60.876 0.144 RESID 137 (V): CB 33.350 33.350 34.109 -0.759 RESID 137 (V): H 8.764 8.764 8.661 0.103 RESID 138 (E): N 126.880 126.880 126.527 0.353 RESID 138 (E): HA 5.424 5.424 5.332 0.092 RESID 138 (E): C 173.470 173.470 174.489 -1.019 RESID 138 (E): CA 55.250 55.250 54.531 0.719 RESID 138 (E): CB 36.250 36.250 34.168 2.082 RESID 138 (E): H 8.521 8.521 9.216 -0.695 RESID 139 (L): N 126.920 126.920 126.208 0.712 RESID 139 (L): HA 5.597 5.597 5.531 0.066 RESID 139 (L): C 174.620 174.620 174.779 -0.159 RESID 139 (L): CA 53.480 53.480 53.732 -0.252 RESID 139 (L): CB 46.330 46.330 45.836 0.494 RESID 139 (L): H 8.917 8.917 9.282 -0.365 RESID 140 (T): N 124.170 124.170 123.617 0.553 RESID 140 (T): HA 5.452 5.452 5.097 0.355 RESID 140 (T): C 173.350 173.350 172.929 0.421 RESID 140 (T): CA 62.520 62.520 61.474 1.046 RESID 140 (T): CB 71.080 71.080 70.986 0.094 RESID 140 (T): H 9.026 9.026 9.283 -0.257 RESID 141 (V): N 126.100 126.100 125.937 0.163 RESID 141 (V): HA 4.803 4.803 5.353 -0.550 RESID 141 (V): C 172.450 172.450 173.754 -1.304 RESID 141 (V): CA 61.150 61.150 60.080 1.071 RESID 141 (V): CB 35.100 35.100 34.715 0.385 RESID 141 (V): H 9.670 9.670 9.282 0.388 RESID 142 (A): N 129.650 129.650 130.238 -0.588 RESID 142 (A): HA 5.301 5.301 4.834 0.467 RESID 142 (A): C 175.870 175.870 175.462 0.408 RESID 142 (A): CA 50.470 50.470 49.953 0.517 RESID 142 (A): CB 21.710 21.710 21.298 0.412 RESID 142 (A): H 8.770 8.770 9.086 -0.316 RESID 143 (F): N 120.760 120.760 119.320 1.440 RESID 143 (F): HA 4.665 4.665 5.678 -1.013 RESID 143 (F): C 174.760 174.760 173.773 0.987 RESID 143 (F): CA 56.490 56.490 53.532 2.958 RESID 143 (F): CB 41.260 41.260 40.916 0.344 RESID 143 (F): H 9.313 9.313 8.957 0.356 RESID 144 (P): HA 4.607 4.607 4.442 0.165 RESID 144 (P): C 174.230 174.230 175.616 -1.386 RESID 144 (P): CA 63.440 63.440 63.549 -0.109 RESID 144 (P): CB 30.500 30.500 29.533 0.967 RESID 145 (A): N 119.630 119.630 122.243 -2.613 RESID 145 (A): HA 4.407 4.407 4.288 0.119 RESID 145 (A): C 174.040 174.040 175.731 -1.691 RESID 145 (A): CA 50.400 50.400 51.629 -1.229 RESID 145 (A): CB 23.810 23.810 20.198 3.612 RESID 145 (A): H 7.234 7.234 8.316 -1.082 RESID 146 (A): N 117.290 117.290 119.971 -2.681 RESID 146 (A): HA 3.677 3.677 4.530 -0.854 RESID 146 (A): C 177.360 177.360 174.949 2.411 RESID 146 (A): CA 53.220 53.220 52.289 0.931 RESID 146 (A): CB 18.670 18.670 20.049 -1.379 RESID 146 (A): H 8.190 8.190 7.520 0.670 RESID 147 (V): N 120.660 120.660 123.331 -2.671 RESID 147 (V): HA 3.971 3.971 4.147 -0.176 RESID 147 (V): C 177.840 177.840 175.830 2.010 RESID 147 (V): CA 62.520 62.520 62.140 0.380 RESID 147 (V): CB 32.600 32.600 33.987 -1.387 RESID 147 (V): H 8.153 8.153 8.965 -0.812 RESID 148 (T): N 121.820 121.820 123.524 -1.704 RESID 148 (T): HA 4.250 4.250 4.528 -0.278 RESID 148 (T): C 175.570 175.570 174.583 0.987 RESID 148 (T): CA 63.110 63.110 62.075 1.035 RESID 148 (T): CB 68.780 68.780 69.641 -0.861 RESID 148 (T): H 9.060 9.060 9.088 -0.028 RESID 149 (S): N 114.900 114.900 116.777 -1.877 RESID 149 (S): HA 4.604 4.604 4.836 -0.232 RESID 149 (S): C 172.740 172.740 172.047 0.693 RESID 149 (S): CA 57.670 57.670 58.589 -0.919 RESID 149 (S): CB 65.060 65.060 66.285 -1.225 RESID 149 (S): H 7.277 7.277 7.937 -0.660 RESID 150 (T): N 117.480 117.480 116.987 0.493 RESID 150 (T): HA 5.180 5.180 4.718 0.462 RESID 150 (T): C 171.280 171.280 173.026 -1.746 RESID 150 (T): CA 60.880 60.880 60.471 0.409 RESID 150 (T): CB 68.780 68.780 70.430 -1.650 RESID 150 (T): H 8.391 8.391 8.372 0.019 RESID 151 (N): N 122.630 122.630 124.864 -2.234 RESID 151 (N): HA 5.208 5.208 5.087 0.121 RESID 151 (N): C 176.840 176.840 174.163 2.677 RESID 151 (N): CA 52.370 52.370 51.981 0.389 RESID 151 (N): CB 38.760 38.760 39.523 -0.763 RESID 151 (N): H 8.258 8.258 8.986 -0.728 RESID 152 (G): N 112.460 112.460 111.803 0.657 RESID 152 (G): C 171.530 171.530 172.095 -0.565 RESID 152 (G): CA 42.610 42.610 45.581 -2.971 RESID 152 (G): H 8.936 8.936 8.069 0.867 RESID 153 (D): N 118.450 118.450 123.049 -4.599 RESID 153 (D): HA 4.641 4.641 4.872 -0.231 RESID 153 (D): C 175.820 175.820 174.906 0.914 RESID 153 (D): CA 53.480 53.480 52.650 0.830 RESID 153 (D): CB 41.800 41.800 42.113 -0.313 RESID 153 (D): H 8.152 8.152 7.943 0.209 RESID 154 (R): N 125.660 125.660 124.958 0.702 RESID 154 (R): HA 4.671 4.671 4.293 0.378 RESID 154 (R): C 176.270 176.270 175.699 0.571 RESID 154 (R): CA 55.970 55.970 55.953 0.017 RESID 154 (R): CB 29.290 29.290 29.774 -0.484 RESID 154 (R): H 8.461 8.461 8.527 -0.066 RESID 155 (I): N 126.290 126.290 124.730 1.560 RESID 155 (I): HA 4.029 4.029 3.987 0.042 RESID 155 (I): C 176.730 176.730 176.741 -0.011 RESID 155 (I): CA 63.310 63.310 62.937 0.373 RESID 155 (I): CB 37.940 37.940 38.653 -0.713 RESID 155 (I): H 8.199 8.199 8.412 -0.213 RESID 156 (E): N 119.650 119.650 117.574 2.076 RESID 156 (E): HA 4.663 4.663 4.663 0.000 RESID 156 (E): C 174.910 174.910 174.961 -0.051 RESID 156 (E): CA 54.460 54.460 53.069 1.391 RESID 156 (E): CB 31.790 31.790 30.933 0.857 RESID 156 (E): H 8.380 8.380 7.994 0.386 RESID 157 (P): HA 4.120 4.120 4.278 -0.158 RESID 157 (P): C 177.710 177.710 176.640 1.070 RESID 157 (P): CA 66.910 66.910 65.235 1.675 RESID 157 (P): CB 31.380 31.380 31.963 -0.583 RESID 158 (E): N 112.170 112.170 113.454 -1.284 RESID 158 (E): HA 4.541 4.541 4.796 -0.255 RESID 158 (E): C 174.890 174.890 174.686 0.204 RESID 158 (E): CA 57.080 57.080 55.877 1.203 RESID 158 (E): CB 30.370 30.370 29.878 0.492 RESID 158 (E): H 8.514 8.514 8.920 -0.406 RESID 159 (V): N 118.090 118.090 119.822 -1.732 RESID 159 (V): HA 5.244 5.244 4.600 0.644 RESID 159 (V): C 174.260 174.260 173.772 0.488 RESID 159 (V): CA 61.870 61.870 61.088 0.782 RESID 159 (V): CB 35.240 35.240 34.640 0.600 RESID 159 (V): H 7.489 7.489 7.453 0.036 RESID 160 (V): N 124.000 124.000 126.603 -2.603 RESID 160 (V): HA 4.897 4.897 4.478 0.419 RESID 160 (V): C 172.900 172.900 173.188 -0.288 RESID 160 (V): CA 59.050 59.050 60.409 -1.359 RESID 160 (V): CB 35.040 35.040 35.900 -0.860 RESID 160 (V): H 9.061 9.061 8.676 0.385 RESID 161 (Q): N 124.850 124.850 121.798 3.052 RESID 161 (Q): HA 5.669 5.669 5.199 0.470 RESID 161 (Q): C 174.090 174.090 173.625 0.465 RESID 161 (Q): CA 53.870 53.870 54.080 -0.210 RESID 161 (Q): CB 36.590 36.590 33.423 3.167 RESID 161 (Q): H 8.729 8.729 8.577 0.152 RESID 162 (W): N 125.290 125.290 124.896 0.394 RESID 162 (W): HA 4.932 4.932 5.056 -0.124 RESID 162 (W): C 174.970 174.970 175.116 -0.146 RESID 162 (W): CA 58.980 58.980 56.035 2.945 RESID 162 (W): CB 33.210 33.210 32.800 0.410 RESID 162 (W): H 9.737 9.737 9.522 0.215 RESID 163 (K): N 124.450 124.450 124.340 0.110 RESID 163 (K): HA 4.949 4.949 4.712 0.237 RESID 163 (K): C 176.600 176.600 175.516 1.084 RESID 163 (K): CA 55.380 55.380 55.556 -0.176 RESID 163 (K): CB 32.200 32.200 33.314 -1.114 RESID 163 (K): H 8.607 8.607 8.629 -0.022 RESID 164 (L): N 126.720 126.720 127.585 -0.865 RESID 164 (L): HA 4.412 4.412 4.676 -0.264 RESID 164 (L): C 176.240 176.240 175.844 0.396 RESID 164 (L): CA 55.710 55.710 53.255 2.455 RESID 164 (L): CB 42.070 42.070 41.877 0.193 RESID 164 (L): H 8.421 8.421 9.056 -0.635 RESID 165 (K): N 124.100 124.100 124.691 -0.591 RESID 165 (K): HA 4.567 4.567 4.820 -0.253 RESID 165 (K): C 174.700 174.700 174.485 0.215 RESID 165 (K): CA 54.140 54.140 53.341 0.799 RESID 165 (K): CB 33.070 33.070 34.056 -0.986 RESID 165 (K): H 8.478 8.478 8.490 -0.012 RESID 166 (P): HA 4.308 4.308 4.357 -0.049 RESID 166 (P): C 176.680 176.680 178.219 -1.539 RESID 166 (P): CA 63.570 63.570 62.814 0.756 RESID 166 (P): CB 32.940 32.940 32.101 0.839 RESID 167 (G): N 108.330 108.330 110.081 -1.751 RESID 167 (G): C 173.420 173.420 174.100 -0.680 RESID 167 (G): CA 46.210 46.210 45.757 0.453 RESID 167 (G): H 7.569 7.569 8.729 -1.160 RESID 168 (V): N 109.980 109.980 117.942 -7.962 RESID 168 (V): HA 4.788 4.788 4.680 0.108 RESID 168 (V): C 176.480 176.480 174.773 1.707 RESID 168 (V): CA 59.050 59.050 60.015 -0.965 RESID 168 (V): CB 37.200 37.200 34.767 2.433 RESID 168 (V): H 6.866 6.866 7.517 -0.651 RESID 169 (V): N 125.260 125.260 120.555 4.705 RESID 169 (V): HA 4.753 4.753 4.939 -0.186 RESID 169 (V): C 176.760 176.760 175.143 1.617 RESID 169 (V): CA 62.650 62.650 59.983 2.667 RESID 169 (V): CB 32.150 32.150 34.532 -2.382 RESID 169 (V): H 8.860 8.860 8.266 0.594 RESID 170 (S): N 124.570 124.570 123.401 1.169 RESID 170 (S): HA 4.986 4.986 4.960 0.026 RESID 170 (S): C 172.580 172.580 172.984 -0.404 RESID 170 (S): CA 59.120 59.120 56.963 2.157 RESID 170 (S): CB 66.220 66.220 67.038 -0.818 RESID 170 (S): H 8.861 8.861 9.369 -0.508 RESID 171 (T): N 114.410 114.410 115.028 -0.618 RESID 171 (T): HA 4.854 4.854 4.619 0.235 RESID 171 (T): C 174.240 174.240 174.236 0.004 RESID 171 (T): CA 60.820 60.820 61.551 -0.731 RESID 171 (T): CB 71.260 71.260 69.922 1.338 RESID 171 (T): H 8.426 8.426 8.539 -0.113 RESID 172 (M): N 123.120 123.120 124.185 -1.065 RESID 172 (M): HA 4.641 4.641 5.034 -0.393 RESID 172 (M): C 174.230 174.230 174.546 -0.316 RESID 172 (M): CA 55.380 55.380 54.842 0.538 RESID 172 (M): CB 35.690 35.690 36.520 -0.830 RESID 172 (M): H 8.340 8.340 8.988 -0.648 RESID 173 (S): N 116.190 116.190 117.845 -1.655 RESID 173 (S): HA 5.369 5.369 5.531 -0.162 RESID 173 (S): C 174.750 174.750 172.804 1.946 RESID 173 (S): CA 56.890 56.890 57.109 -0.219 RESID 173 (S): CB 65.960 65.960 66.252 -0.293 RESID 173 (S): H 8.587 8.587 8.744 -0.157 RESID 174 (A): N 127.330 127.330 128.248 -0.918 RESID 174 (A): HA 5.387 5.387 5.164 0.223 RESID 174 (A): C 174.260 174.260 174.891 -0.631 RESID 174 (A): CA 52.700 52.700 52.219 0.481 RESID 174 (A): CB 23.370 23.370 22.284 1.086 RESID 174 (A): H 9.026 9.026 9.160 -0.134 RESID 175 (Q): N 117.210 117.210 123.692 -6.482 RESID 175 (Q): HA 5.610 5.610 5.710 -0.100 RESID 175 (Q): C 173.590 173.590 174.432 -0.842 RESID 175 (Q): CA 54.400 54.400 53.983 0.417 RESID 175 (Q): CB 33.200 33.200 32.965 0.235 RESID 175 (Q): H 8.379 8.379 9.257 -0.878 RESID 176 (A): N 122.060 122.060 125.747 -3.687 RESID 176 (A): HA 4.656 4.656 5.058 -0.402 RESID 176 (A): C 174.200 174.200 175.067 -0.867 RESID 176 (A): CA 51.710 51.710 50.681 1.029 RESID 176 (A): CB 24.360 24.360 23.139 1.221 RESID 176 (A): H 8.749 8.749 9.289 -0.540 RESID 177 (R): N 119.960 119.960 120.315 -0.355 RESID 177 (R): HA 5.534 5.534 4.392 1.142 RESID 177 (R): C 176.370 176.370 175.112 1.258 RESID 177 (R): CA 54.660 54.660 55.900 -1.240 RESID 177 (R): CB 32.610 32.610 31.085 1.525 RESID 177 (R): H 7.795 7.795 8.146 -0.351 RESID 178 (Y): N 121.900 121.900 125.853 -3.953 RESID 178 (Y): HA 4.692 4.692 4.562 0.130 RESID 178 (Y): C 173.740 173.740 174.898 -1.158 RESID 178 (Y): CA 58.260 58.260 56.910 1.350 RESID 178 (Y): CB 37.850 37.850 42.004 -4.154 RESID 178 (Y): H 8.574 8.574 8.775 -0.201 RESID 179 (T): N 116.560 116.560 117.245 -0.685 RESID 179 (T): HA 3.723 3.723 4.242 -0.519 RESID 179 (T): C 173.170 173.170 174.463 -1.293 RESID 179 (T): CA 63.770 63.770 62.671 1.099 RESID 179 (T): CB 70.610 70.610 68.334 2.276 RESID 179 (T): H 8.254 8.254 8.261 -0.007 RESID 180 (D): N 125.790 125.790 127.267 -1.477 RESID 180 (D): HA 4.296 4.296 4.567 -0.271 RESID 180 (D): C 175.690 175.690 176.804 -1.114 RESID 180 (D): CA 51.910 51.910 53.027 -1.117 RESID 180 (D): CB 41.980 41.980 42.701 -0.721 RESID 180 (D): H 8.175 8.175 8.915 -0.740 RESID 181 (P): HA 4.337 4.337 4.319 0.018 RESID 181 (P): C 177.880 177.880 177.143 0.737 RESID 181 (P): CA 64.490 64.490 64.576 -0.086 RESID 181 (P): CB 32.220 32.220 31.990 0.230 RESID 182 (N): N 117.380 117.380 112.918 4.462 RESID 182 (N): HA 4.651 4.651 4.590 0.061 RESID 182 (N): C 175.950 175.950 174.885 1.065 RESID 182 (N): CA 54.590 54.590 52.996 1.594 RESID 182 (N): CB 39.030 39.030 38.703 0.327 RESID 182 (N): H 8.539 8.539 8.159 0.380 RESID 183 (T): N 112.320 112.320 110.414 1.906 RESID 183 (T): HA 4.313 4.313 3.932 0.381 RESID 183 (T): C 174.800 174.800 173.949 0.851 RESID 183 (T): CA 62.520 62.520 63.322 -0.802 RESID 183 (T): CB 70.020 70.020 67.032 2.988 RESID 183 (T): H 7.733 7.733 8.192 -0.459 RESID 184 (R): N 123.680 123.680 122.638 1.042 RESID 184 (R): HA 4.378 4.378 4.485 -0.107 RESID 184 (R): H 7.902 7.902 8.437 -0.535 N HA C CA CB H RESID 17 (E): 0.062 -0.255 1.368 1.433 -0.141 0.228 RESID 18 (N): -4.874 -0.125 -0.138 0.205 0.173 -0.402 RESID 19 (L): -2.809 -0.593 2.093 0.942 2.200 -0.226 RESID 20 (Y): -2.043 -0.188 0.170 0.705 0.615 0.111 RESID 21 (F): -0.346 -0.035 0.099 0.758 -1.161 0.295 RESID 22 (Q): 1.584 0.163 -0.713 0.217 1.482 0.778 RESID 23 (G): -5.480 ----- -0.079 0.906 ----- -1.290 RESID 26 (L): ----- 0.290 -0.305 0.463 3.971 ----- RESID 27 (R): -1.046 -0.270 -0.827 0.847 1.819 -0.157 RESID 28 (V): -1.070 0.232 0.831 -0.512 2.511 0.241 RESID 29 (R): -3.311 -0.122 0.275 0.271 0.736 -0.426 RESID 30 (A): -5.301 0.304 -0.445 0.187 1.882 -0.409 RESID 31 (S): -1.554 -0.242 0.270 -0.523 0.185 -0.155 RESID 32 (I): -1.116 0.617 1.016 -0.035 0.197 -0.390 RESID 33 (T): 1.634 -0.504 -0.487 0.165 0.326 0.701 RESID 34 (I): 0.513 -0.375 1.256 1.819 -0.504 -0.411 RESID 35 (S): 0.254 -0.267 0.375 0.169 0.389 0.115 RESID 36 (P): ----- ----- -1.213 0.018 -0.034 ----- RESID 37 (D): -2.060 0.088 -2.330 -1.419 -0.047 -0.441 RESID 38 (D): -1.587 -0.305 -1.505 0.330 -3.438 0.178 RESID 39 (L): -5.938 -0.313 3.208 -0.833 0.722 -0.573 RESID 40 (V): -5.383 0.286 -0.102 1.755 0.287 0.847 RESID 41 (S): 2.544 0.404 -0.973 -0.198 0.665 -0.177 RESID 42 (G): 2.887 ----- -0.037 1.597 ----- -0.325 RESID 43 (E): 0.502 0.047 0.435 -0.416 0.764 -0.384 RESID 44 (I): -1.478 0.120 -0.511 -0.216 3.223 0.049 RESID 45 (I): -2.226 -0.116 -0.036 1.144 1.793 -0.094 RESID 46 (A): -2.446 -0.182 -1.808 0.990 0.301 -0.548 RESID 47 (A): -1.665 0.291 -1.191 0.909 2.135 0.123 RESID 48 (A): -4.421 0.539 -1.813 1.363 1.207 0.261 RESID 53 (S): ----- ----- -0.294 0.879 0.453 ----- RESID 54 (K): 2.613 0.092 0.290 0.041 0.645 -0.040 RESID 55 (D): -1.547 0.018 0.312 -1.129 2.055 -0.229 RESID 56 (T): -2.893 -0.097 2.498 -0.563 -0.682 0.283 RESID 57 (G): 1.069 ----- -0.269 0.927 ----- 0.865 RESID 58 (P): ----- -0.092 -0.631 0.419 -0.129 ----- RESID 59 (A): 0.895 -0.097 0.876 0.085 1.113 0.215 RESID 60 (L): -1.448 0.289 -1.253 -1.087 -0.141 -0.160 RESID 61 (D): -7.520 -0.214 1.206 0.095 0.016 -0.985 RESID 62 (G): -0.114 ----- -0.337 0.561 ----- 0.359 RESID 63 (D): -4.686 -0.173 0.220 0.644 0.497 0.215 RESID 64 (V): -5.138 -0.156 1.026 -0.094 0.617 0.022 RESID 65 (P): ----- 0.179 ----- ----- ----- ----- RESID 66 (F): -0.578 0.305 ----- ----- ----- -1.418 RESID 67 (S): -1.541 0.021 -1.044 0.302 ----- -0.321 RESID 68 (Q): 2.592 0.207 0.604 0.145 -0.562 0.553 RESID 69 (K): 1.227 0.019 0.452 1.629 -0.136 0.285 RESID 70 (V): -1.977 0.226 -0.264 0.977 1.342 -0.193 RESID 71 (A): -3.344 0.165 0.760 0.489 1.433 -0.230 RESID 72 (V): 0.080 0.116 0.013 -0.032 1.101 0.488 RESID 73 (S): -2.008 0.103 0.918 0.853 0.623 0.375 RESID 74 (N): -0.860 0.123 -0.355 1.372 0.055 0.110 RESID 75 (Y): -4.238 -0.134 -0.538 -0.688 2.383 -0.763 RESID 76 (D): -0.913 -0.160 0.384 0.265 -0.544 -0.151 RESID 77 (S): -3.935 -0.218 1.428 0.832 0.617 -0.583 RESID 78 (D): 0.360 -0.086 -1.222 0.952 -0.635 0.284 RESID 79 (G): 3.213 ----- 0.258 0.174 ----- 0.597 RESID 80 (Y): -0.919 -0.588 0.587 0.443 -0.167 0.371 RESID 81 (V): -0.318 -0.217 0.074 -0.009 0.972 -0.103 RESID 82 (G): -1.880 ----- 1.645 1.049 ----- -0.650 RESID 83 (S): 7.014 0.016 -2.850 1.244 0.540 0.420 RESID 84 (Q): 3.481 -0.025 -0.450 -0.682 -0.546 -0.074 RESID 85 (A): -1.279 0.507 0.747 -0.369 1.792 0.248 RESID 86 (V): -5.586 -0.022 0.473 0.221 1.910 -0.413 RESID 87 (F): -3.581 0.465 0.426 -0.401 0.191 -0.713 RESID 88 (S): -2.147 0.354 -1.168 -0.284 -0.354 -0.266 RESID 89 (D): -1.691 -0.292 0.848 0.725 -1.255 -0.155 RESID 90 (L): 3.250 -0.677 1.527 2.717 -3.242 1.096 RESID 91 (T): -2.896 -0.657 0.441 1.697 -0.479 -0.183 RESID 92 (F): -5.839 0.124 2.473 -2.978 -3.310 0.423 RESID 93 (A): -1.910 0.239 1.214 -0.128 0.924 0.253 RESID 94 (E): 0.949 -0.075 -0.738 1.003 1.023 -0.184 RESID 95 (L): -3.209 -0.011 1.485 0.049 ----- 0.050 RESID 96 (P): ----- ----- 1.190 0.045 0.295 ----- RESID 97 (Q): -2.579 0.142 -0.787 -1.251 0.340 -0.450 RESID 98 (L): 4.719 -0.490 0.403 0.618 1.421 -0.163 RESID 99 (A): -4.332 -0.209 -2.367 0.057 0.382 -0.399 RESID 100 (N): -5.637 -0.025 -1.581 -1.758 0.640 -0.167 RESID 101 (M): -5.482 -0.271 -2.018 0.071 2.732 -0.020 RESID 102 (N): -2.942 0.447 -2.981 -2.732 4.267 -1.012 RESID 103 (S): ----- ----- -0.540 0.181 0.861 ----- RESID 104 (D): -1.433 0.246 -0.811 0.172 0.440 0.890 RESID 105 (A): 1.809 -0.114 -1.247 -0.635 -0.790 0.123 RESID 106 (A): -0.853 -0.352 0.168 2.164 -1.045 -0.432 RESID 107 (G): -1.693 ----- 0.475 0.220 ----- -0.105 RESID 108 (V): 6.575 0.170 0.594 2.224 -0.766 0.636 RESID 109 (N): 4.557 0.070 -0.925 0.897 2.347 0.296 RESID 110 (L): -2.399 0.048 -2.878 0.683 1.175 -0.636 RESID 111 (S): -2.433 -0.170 0.400 -0.708 0.436 -0.335 RESID 112 (L): 4.668 -0.287 -0.305 -0.378 0.052 0.152 RESID 113 (R): -0.133 -0.003 -0.708 -0.277 -1.070 -0.712 RESID 114 (R): 2.177 0.734 0.416 -1.126 1.254 0.191 RESID 115 (N): 2.246 0.032 0.104 0.415 0.848 0.424 RESID 116 (G): 0.907 ----- ----- ----- ----- 0.615 RESID 117 (N): 2.987 -0.389 -2.180 0.670 -1.449 0.395 RESID 118 (I): 2.964 -0.254 1.138 0.449 -1.605 -0.313 RESID 119 (V): 3.892 0.329 -0.912 0.737 1.127 -0.060 RESID 120 (I): 2.784 -0.406 1.136 1.784 1.816 -0.255 RESID 121 (L): 3.720 0.154 1.222 0.395 -0.201 0.389 RESID 122 (E): 1.348 -0.171 0.465 1.407 -0.497 -0.511 RESID 123 (G): 0.578 ----- 0.398 -0.122 ----- 0.163 RESID 124 (R): 3.132 -0.169 -0.367 0.671 -0.776 0.517 RESID 125 (A): 0.008 0.157 -0.310 -0.350 0.261 -0.332 RESID 126 (D): -4.314 -0.156 0.108 0.313 -1.145 -0.250 RESID 127 (L): -0.985 -0.036 1.058 1.033 -0.262 -0.676 RESID 128 (T): 2.380 -0.764 -0.442 1.358 1.012 0.052 RESID 129 (S): -3.450 0.007 -1.683 -1.071 0.649 0.264 RESID 130 (V): 0.918 0.439 -1.727 -2.769 0.575 -0.556 RESID 133 (P): ----- ----- 0.529 -0.270 0.108 ----- RESID 134 (D): 2.907 0.267 0.280 1.107 1.066 0.299 RESID 135 (A): 0.254 -0.028 -0.072 2.054 0.297 -0.098 RESID 136 (D): 1.071 -0.172 -1.363 -0.548 -1.746 -0.626 RESID 137 (V): -0.029 0.219 0.105 0.144 -0.759 0.103 RESID 138 (E): 0.353 0.092 -1.019 0.719 2.082 -0.695 RESID 139 (L): 0.712 0.066 -0.159 -0.252 0.494 -0.365 RESID 140 (T): 0.553 0.355 0.421 1.046 0.094 -0.257 RESID 141 (V): 0.163 -0.550 -1.304 1.071 0.385 0.388 RESID 142 (A): -0.588 0.467 0.408 0.517 0.412 -0.316 RESID 143 (F): 1.440 -1.013 0.987 2.958 0.344 0.356 RESID 144 (P): ----- 0.165 -1.386 -0.109 0.967 ----- RESID 145 (A): -2.613 0.119 -1.691 -1.229 3.612 -1.082 RESID 146 (A): -2.681 -0.854 2.411 0.931 -1.379 0.670 RESID 147 (V): -2.671 -0.176 2.010 0.380 -1.387 -0.812 RESID 148 (T): -1.704 -0.278 0.987 1.035 -0.861 -0.028 RESID 149 (S): -1.877 -0.232 0.693 -0.919 -1.225 -0.660 RESID 150 (T): 0.493 0.462 -1.746 0.409 -1.650 0.019 RESID 151 (N): -2.234 0.121 2.677 0.389 -0.763 -0.728 RESID 152 (G): 0.657 ----- -0.565 -2.971 ----- 0.867 RESID 153 (D): -4.599 -0.231 0.914 0.830 -0.313 0.209 RESID 154 (R): 0.702 0.378 0.571 0.017 -0.484 -0.066 RESID 155 (I): 1.560 0.042 -0.011 0.373 -0.713 -0.213 RESID 156 (E): 2.076 0.000 -0.051 1.391 0.857 0.386 RESID 157 (P): ----- -0.158 1.070 1.675 -0.583 ----- RESID 158 (E): -1.284 -0.255 0.204 1.203 0.492 -0.406 RESID 159 (V): -1.732 0.644 0.488 0.782 0.600 0.036 RESID 160 (V): -2.603 0.419 -0.288 -1.359 -0.860 0.385 RESID 161 (Q): 3.052 0.470 0.465 -0.210 3.167 0.152 RESID 162 (W): 0.394 -0.124 -0.146 2.945 0.410 0.215 RESID 163 (K): 0.110 0.237 1.084 -0.176 -1.114 -0.022 RESID 164 (L): -0.865 -0.264 0.396 2.455 0.193 -0.635 RESID 165 (K): -0.591 -0.253 0.215 0.799 -0.986 -0.012 RESID 166 (P): ----- -0.049 -1.539 0.756 0.839 ----- RESID 167 (G): -1.751 ----- -0.680 0.453 ----- -1.160 RESID 168 (V): -7.962 0.108 1.707 -0.965 2.433 -0.651 RESID 169 (V): 4.705 -0.186 1.617 2.667 -2.382 0.594 RESID 170 (S): 1.169 0.026 -0.404 2.157 -0.818 -0.508 RESID 171 (T): -0.618 0.235 0.004 -0.731 1.338 -0.113 RESID 172 (M): -1.065 -0.393 -0.316 0.538 -0.830 -0.648 RESID 173 (S): -1.655 -0.162 1.946 -0.219 -0.293 -0.157 RESID 174 (A): -0.918 0.223 -0.631 0.481 1.086 -0.134 RESID 175 (Q): -6.482 -0.100 -0.842 0.417 0.235 -0.878 RESID 176 (A): -3.687 -0.402 -0.867 1.029 1.221 -0.540 RESID 177 (R): -0.355 1.142 1.258 -1.240 1.525 -0.351 RESID 178 (Y): -3.953 0.130 -1.158 1.350 -4.154 -0.201 RESID 179 (T): -0.685 -0.519 -1.293 1.099 2.276 -0.007 RESID 180 (D): -1.477 -0.271 -1.114 -1.117 -0.721 -0.740 RESID 181 (P): ----- 0.018 0.737 -0.086 0.230 ----- RESID 182 (N): 4.462 0.061 1.065 1.594 0.327 0.380 RESID 183 (T): 1.906 0.381 0.851 -0.802 2.988 -0.459 RESID 184 (R): 1.042 -0.107 ----- ----- ----- -0.535 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 149 Average Difference: 0.712 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 167 Average Difference: 0.005 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 157 Average Difference: -0.005 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 157 Average Difference: -0.339 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 145 Average Difference: -0.342 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 149 Average Difference: 0.096 +/- 0.469 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 123.126 -2.676 RESID 16 (R): HA 4.257 4.257 4.604 -0.347 RESID 16 (R): C 176.490 176.490 175.588 0.902 RESID 16 (R): CA 56.460 56.460 55.289 1.171 RESID 16 (R): CB 30.980 30.980 31.018 -0.038 RESID 16 (R): H 8.246 8.246 8.276 -0.030 RESID 17 (E): N 121.190 121.190 124.993 -3.803 RESID 17 (E): HA 4.178 4.178 4.232 -0.054 RESID 17 (E): C 176.230 176.230 176.265 -0.035 RESID 17 (E): CA 57.270 57.270 56.254 1.016 RESID 17 (E): CB 30.180 30.180 30.150 0.030 RESID 17 (E): H 8.598 8.598 8.604 -0.006 RESID 18 (N): N 119.050 119.050 123.771 -4.721 RESID 18 (N): HA 4.613 4.613 4.636 -0.023 RESID 18 (N): C 174.970 174.970 175.304 -0.334 RESID 18 (N): CA 53.410 53.410 53.119 0.291 RESID 18 (N): CB 39.000 39.000 39.136 -0.136 RESID 18 (N): H 8.347 8.347 8.616 -0.269 RESID 19 (L): N 122.080 122.080 128.067 -5.987 RESID 19 (L): HA 4.180 4.180 4.117 0.063 RESID 19 (L): C 176.930 176.930 175.518 1.412 RESID 19 (L): CA 55.570 55.570 54.617 0.953 RESID 19 (L): CB 42.620 42.620 40.319 2.301 RESID 19 (L): H 8.022 8.022 8.619 -0.597 RESID 20 (Y): N 119.750 119.750 123.742 -3.992 RESID 20 (Y): HA 4.490 4.490 4.506 -0.016 RESID 20 (Y): C 175.560 175.560 174.267 1.293 RESID 20 (Y): CA 57.950 57.950 57.938 0.012 RESID 20 (Y): CB 38.850 38.850 38.556 0.294 RESID 20 (Y): H 8.005 8.005 7.817 0.188 RESID 21 (F): N 121.300 121.300 126.239 -4.939 RESID 21 (F): HA 4.537 4.537 4.517 0.020 RESID 21 (F): C 175.350 175.350 174.360 0.990 RESID 21 (F): CA 58.210 58.210 56.160 2.050 RESID 21 (F): CB 39.940 39.940 41.550 -1.610 RESID 21 (F): H 8.118 8.118 8.068 0.050 RESID 22 (Q): N 122.100 122.100 121.594 0.506 RESID 22 (Q): HA 4.257 4.257 4.278 -0.021 RESID 22 (Q): C 175.760 175.760 176.618 -0.858 RESID 22 (Q): CA 56.020 56.020 55.350 0.670 RESID 22 (Q): CB 29.750 29.750 29.528 0.222 RESID 22 (Q): H 8.202 8.202 8.648 -0.446 RESID 23 (G): N 108.260 108.260 116.033 -7.773 RESID 23 (G): C 173.340 173.340 173.655 -0.315 RESID 23 (G): CA 45.340 45.340 45.167 0.173 RESID 23 (G): H 7.529 7.529 8.932 -1.403 RESID 26 (L): HA 4.882 4.882 5.718 -0.836 RESID 26 (L): C 175.590 175.590 174.929 0.661 RESID 26 (L): CA 55.430 55.430 53.199 2.231 RESID 26 (L): CB 46.040 46.040 45.336 0.704 RESID 27 (R): N 127.470 127.470 118.348 9.122 RESID 27 (R): HA 5.102 5.102 4.882 0.220 RESID 27 (R): C 173.540 173.540 173.453 0.087 RESID 27 (R): CA 55.200 55.200 54.720 0.480 RESID 27 (R): CB 34.210 34.210 33.865 0.345 RESID 27 (R): H 9.050 9.050 9.125 -0.075 RESID 28 (V): N 126.200 126.200 116.681 9.519 RESID 28 (V): HA 5.181 5.181 5.110 0.071 RESID 28 (V): C 175.070 175.070 174.388 0.682 RESID 28 (V): CA 60.420 60.420 60.045 0.375 RESID 28 (V): CB 34.950 34.950 33.130 1.820 RESID 28 (V): H 9.256 9.256 8.797 0.459 RESID 29 (R): N 125.660 125.660 127.584 -1.924 RESID 29 (R): HA 5.261 5.261 5.141 0.120 RESID 29 (R): C 174.450 174.450 174.618 -0.168 RESID 29 (R): CA 54.090 54.090 54.392 -0.301 RESID 29 (R): CB 34.140 34.140 32.900 1.240 RESID 29 (R): H 8.896 8.896 9.228 -0.332 RESID 30 (A): N 126.340 126.340 130.003 -3.663 RESID 30 (A): HA 5.469 5.469 5.355 0.114 RESID 30 (A): C 175.320 175.320 175.745 -0.425 RESID 30 (A): CA 50.510 50.510 50.271 0.239 RESID 30 (A): CB 22.710 22.710 21.370 1.340 RESID 30 (A): H 8.904 8.904 9.350 -0.446 RESID 31 (S): N 119.770 119.770 121.312 -1.542 RESID 31 (S): HA 5.623 5.623 5.476 0.147 RESID 31 (S): C 173.740 173.740 173.326 0.414 RESID 31 (S): CA 56.240 56.240 56.982 -0.742 RESID 31 (S): CB 64.840 64.840 64.306 0.534 RESID 31 (S): H 8.985 8.985 9.116 -0.131 RESID 32 (I): N 121.310 121.310 122.918 -1.608 RESID 32 (I): HA 5.247 5.247 4.860 0.387 RESID 32 (I): C 174.970 174.970 174.099 0.871 RESID 32 (I): CA 59.510 59.510 59.450 0.060 RESID 32 (I): CB 41.850 41.850 42.016 -0.166 RESID 32 (I): H 8.936 8.936 9.253 -0.317 RESID 33 (T): N 122.930 122.930 121.149 1.781 RESID 33 (T): HA 4.881 4.881 5.283 -0.402 RESID 33 (T): C 172.590 172.590 172.641 -0.051 RESID 33 (T): CA 61.930 61.930 61.812 0.118 RESID 33 (T): CB 71.130 71.130 71.883 -0.753 RESID 33 (T): H 9.679 9.679 9.085 0.594 RESID 34 (I): N 128.720 128.720 126.984 1.736 RESID 34 (I): HA 4.615 4.615 5.005 -0.390 RESID 34 (I): C 175.170 175.170 173.461 1.709 RESID 34 (I): CA 60.680 60.680 58.591 2.089 RESID 34 (I): CB 40.430 40.430 40.638 -0.208 RESID 34 (I): H 8.644 8.644 9.192 -0.548 RESID 35 (S): N 125.340 125.340 124.792 0.548 RESID 35 (S): HA 4.897 4.897 5.028 -0.131 RESID 35 (S): C 173.700 173.700 173.077 0.623 RESID 35 (S): CA 56.370 56.370 55.697 0.673 RESID 35 (S): CB 64.510 64.510 63.737 0.773 RESID 35 (S): H 9.413 9.413 9.064 0.349 RESID 36 (P): C 175.420 175.420 176.732 -1.312 RESID 36 (P): CA 64.680 64.680 64.106 0.574 RESID 36 (P): CB 31.770 31.770 31.922 -0.152 RESID 37 (D): N 114.040 114.040 117.712 -3.672 RESID 37 (D): HA 4.642 4.642 4.549 0.093 RESID 37 (D): C 173.770 173.770 176.174 -2.404 RESID 37 (D): CA 53.490 53.490 53.764 -0.274 RESID 37 (D): CB 40.490 40.490 40.775 -0.285 RESID 37 (D): H 7.679 7.679 7.962 -0.283 RESID 38 (D): N 116.030 116.030 115.898 0.132 RESID 38 (D): HA 3.969 3.969 4.265 -0.296 RESID 38 (D): C 172.640 172.640 174.193 -1.553 RESID 38 (D): CA 55.550 55.550 55.300 0.250 RESID 38 (D): CB 36.360 36.360 39.766 -3.406 RESID 38 (D): H 8.368 8.368 7.886 0.482 RESID 39 (L): N 113.820 113.820 119.682 -5.862 RESID 39 (L): HA 5.232 5.232 5.510 -0.278 RESID 39 (L): C 177.910 177.910 174.711 3.199 RESID 39 (L): CA 52.750 52.750 53.790 -1.040 RESID 39 (L): CB 45.250 45.250 44.493 0.757 RESID 39 (L): H 7.086 7.086 7.451 -0.365 RESID 40 (V): N 122.460 122.460 127.566 -5.106 RESID 40 (V): HA 5.035 5.035 4.995 0.040 RESID 40 (V): C 175.160 175.160 175.024 0.136 RESID 40 (V): CA 62.090 62.090 60.260 1.830 RESID 40 (V): CB 34.410 34.410 33.955 0.455 RESID 40 (V): H 10.020 10.020 9.292 0.728 RESID 41 (S): N 121.400 121.400 120.050 1.350 RESID 41 (S): HA 5.077 5.077 4.855 0.222 RESID 41 (S): C 171.710 171.710 172.635 -0.925 RESID 41 (S): CA 56.500 56.500 56.819 -0.319 RESID 41 (S): CB 66.850 66.850 66.132 0.717 RESID 41 (S): H 8.858 8.858 9.108 -0.250 RESID 42 (G): N 108.790 108.790 106.809 1.981 RESID 42 (G): C 170.990 170.990 170.948 0.042 RESID 42 (G): CA 47.100 47.100 45.283 1.817 RESID 42 (G): H 7.738 7.738 8.017 -0.279 RESID 43 (E): N 117.740 117.740 118.056 -0.316 RESID 43 (E): HA 5.418 5.418 5.173 0.245 RESID 43 (E): C 175.080 175.080 174.775 0.305 RESID 43 (E): CA 54.470 54.470 54.599 -0.129 RESID 43 (E): CB 34.550 34.550 33.652 0.898 RESID 43 (E): H 8.506 8.506 8.829 -0.323 RESID 44 (I): N 122.500 122.500 123.561 -1.061 RESID 44 (I): HA 5.020 5.020 4.941 0.079 RESID 44 (I): C 174.100 174.100 174.440 -0.340 RESID 44 (I): CA 59.930 59.930 60.200 -0.270 RESID 44 (I): CB 43.270 43.270 40.462 2.808 RESID 44 (I): H 9.355 9.355 9.178 0.177 RESID 45 (I): N 126.970 126.970 128.745 -1.775 RESID 45 (I): HA 4.211 4.211 4.379 -0.168 RESID 45 (I): C 173.920 173.920 173.766 0.154 RESID 45 (I): CA 60.690 60.690 59.593 1.097 RESID 45 (I): CB 41.580 41.580 39.995 1.585 RESID 45 (I): H 9.053 9.053 9.281 -0.228 RESID 46 (A): N 128.540 128.540 130.892 -2.352 RESID 46 (A): HA 4.950 4.950 5.104 -0.154 RESID 46 (A): C 173.270 173.270 175.218 -1.948 RESID 46 (A): CA 50.840 50.840 49.966 0.874 RESID 46 (A): CB 21.020 21.020 20.625 0.395 RESID 46 (A): H 8.611 8.611 9.039 -0.428 RESID 47 (A): N 124.920 124.920 126.263 -1.343 RESID 47 (A): HA 5.210 5.210 4.775 0.435 RESID 47 (A): C 173.720 173.720 174.934 -1.214 RESID 47 (A): CA 51.160 51.160 50.455 0.705 RESID 47 (A): CB 24.340 24.340 22.256 2.084 RESID 47 (A): H 9.068 9.068 8.880 0.188 RESID 48 (A): N 120.770 120.770 126.605 -5.835 RESID 48 (A): HA 5.609 5.609 5.175 0.434 RESID 48 (A): C 173.850 173.850 176.321 -2.471 RESID 48 (A): CA 51.160 51.160 50.456 0.704 RESID 48 (A): CB 23.920 23.920 22.041 1.879 RESID 48 (A): H 9.460 9.460 9.051 0.409 RESID 53 (S): C 174.960 174.960 175.194 -0.234 RESID 53 (S): CA 61.450 61.450 60.462 0.988 RESID 53 (S): CB 63.490 63.490 63.340 0.150 RESID 54 (K): N 120.010 120.010 118.110 1.900 RESID 54 (K): HA 4.434 4.434 4.531 -0.097 RESID 54 (K): C 176.020 176.020 176.183 -0.163 RESID 54 (K): CA 55.670 55.670 55.635 0.035 RESID 54 (K): CB 32.790 32.790 33.032 -0.242 RESID 54 (K): H 8.065 8.065 7.640 0.425 RESID 55 (D): N 121.500 121.500 122.411 -0.911 RESID 55 (D): HA 4.570 4.570 4.763 -0.193 RESID 55 (D): C 176.210 176.210 175.742 0.468 RESID 55 (D): CA 54.590 54.590 54.692 -0.102 RESID 55 (D): CB 42.120 42.120 41.693 0.427 RESID 55 (D): H 7.342 7.342 7.638 -0.296 RESID 56 (T): N 115.620 115.620 119.050 -3.430 RESID 56 (T): HA 4.351 4.351 4.510 -0.159 RESID 56 (T): C 175.850 175.850 173.958 1.892 RESID 56 (T): CA 61.770 61.770 61.261 0.509 RESID 56 (T): CB 69.370 69.370 70.136 -0.766 RESID 56 (T): H 8.279 8.279 8.196 0.083 RESID 57 (G): N 109.740 109.740 110.526 -0.786 RESID 57 (G): C 171.580 171.580 172.128 -0.548 RESID 57 (G): CA 45.570 45.570 44.864 0.706 RESID 57 (G): H 8.392 8.392 7.409 0.983 RESID 58 (P): HA 4.242 4.242 4.522 -0.280 RESID 58 (P): C 175.250 175.250 175.778 -0.528 RESID 58 (P): CA 63.580 63.580 62.501 1.079 RESID 58 (P): CB 32.650 32.650 32.633 0.017 RESID 59 (A): N 125.720 125.720 121.445 4.275 RESID 59 (A): HA 4.551 4.551 4.668 -0.117 RESID 59 (A): C 177.290 177.290 176.348 0.942 RESID 59 (A): CA 50.910 50.910 50.649 0.261 RESID 59 (A): CB 21.770 21.770 20.967 0.803 RESID 59 (A): H 8.519 8.519 8.208 0.311 RESID 60 (L): N 121.740 121.740 121.660 0.080 RESID 60 (L): HA 4.784 4.784 4.502 0.282 RESID 60 (L): C 175.420 175.420 176.446 -1.026 RESID 60 (L): CA 53.280 53.280 53.939 -0.659 RESID 60 (L): CB 42.590 42.590 43.570 -0.980 RESID 60 (L): H 8.363 8.363 8.203 0.160 RESID 61 (D): N 117.480 117.480 122.236 -4.756 RESID 61 (D): HA 4.559 4.559 4.718 -0.159 RESID 61 (D): C 177.190 177.190 176.737 0.453 RESID 61 (D): CA 53.890 53.890 53.579 0.311 RESID 61 (D): CB 41.170 41.170 40.830 0.340 RESID 61 (D): H 7.758 7.758 8.825 -1.067 RESID 62 (G): N 109.820 109.820 111.877 -2.057 RESID 62 (G): C 173.360 173.360 173.415 -0.055 RESID 62 (G): CA 45.130 45.130 44.726 0.404 RESID 62 (G): H 8.656 8.656 7.945 0.711 RESID 63 (D): N 121.160 121.160 124.889 -3.729 RESID 63 (D): HA 4.502 4.502 4.705 -0.203 RESID 63 (D): C 176.020 176.020 175.202 0.818 RESID 63 (D): CA 55.100 55.100 53.435 1.665 RESID 63 (D): CB 41.720 41.720 41.430 0.290 RESID 63 (D): H 8.099 8.099 7.765 0.334 RESID 64 (V): N 114.530 114.530 121.376 -6.846 RESID 64 (V): HA 4.441 4.441 4.511 -0.070 RESID 64 (V): C 175.410 175.410 173.351 2.059 RESID 64 (V): CA 57.510 57.510 57.961 -0.451 RESID 64 (V): CB 33.800 33.800 33.456 0.344 RESID 64 (V): H 7.721 7.721 7.655 0.066 RESID 65 (P): HA 4.475 4.475 4.411 0.064 RESID 66 (F): N 113.770 113.770 114.938 -1.168 RESID 66 (F): HA 5.285 5.285 5.002 0.283 RESID 66 (F): H 5.717 5.717 7.241 -1.524 RESID 67 (S): N 116.550 116.550 117.936 -1.386 RESID 67 (S): HA 4.037 4.037 4.000 0.037 RESID 67 (S): C 175.300 175.300 176.370 -1.070 RESID 67 (S): CA 63.030 63.030 62.513 0.517 RESID 67 (S): H 7.521 7.521 8.177 -0.656 RESID 68 (Q): N 120.360 120.360 118.644 1.716 RESID 68 (Q): HA 4.421 4.421 4.194 0.227 RESID 68 (Q): C 177.110 177.110 176.720 0.390 RESID 68 (Q): CA 58.130 58.130 58.027 0.103 RESID 68 (Q): CB 27.340 27.340 27.995 -0.655 RESID 68 (Q): H 9.197 9.197 8.551 0.646 RESID 69 (K): N 118.620 118.620 116.940 1.680 RESID 69 (K): HA 4.598 4.598 4.505 0.093 RESID 69 (K): C 175.180 175.180 175.092 0.088 RESID 69 (K): CA 57.480 57.480 55.935 1.545 RESID 69 (K): CB 34.170 34.170 34.077 0.093 RESID 69 (K): H 8.465 8.465 8.247 0.218 RESID 70 (V): N 117.230 117.230 119.667 -2.437 RESID 70 (V): HA 4.979 4.979 4.624 0.355 RESID 70 (V): C 173.500 173.500 174.002 -0.502 RESID 70 (V): CA 60.820 60.820 60.278 0.542 RESID 70 (V): CB 35.320 35.320 34.323 0.997 RESID 70 (V): H 7.585 7.585 7.649 -0.064 RESID 71 (A): N 129.280 129.280 133.684 -4.404 RESID 71 (A): HA 4.936 4.936 4.758 0.178 RESID 71 (A): C 177.020 177.020 175.548 1.472 RESID 71 (A): CA 51.320 51.320 50.742 0.577 RESID 71 (A): CB 21.190 21.190 19.741 1.449 RESID 71 (A): H 9.009 9.009 9.175 -0.166 RESID 72 (V): N 127.330 127.330 125.416 1.914 RESID 72 (V): HA 5.163 5.163 5.141 0.022 RESID 72 (V): C 175.860 175.860 175.039 0.821 RESID 72 (V): CA 61.880 61.880 60.831 1.049 RESID 72 (V): CB 33.630 33.630 33.883 -0.253 RESID 72 (V): H 9.082 9.082 8.401 0.681 RESID 73 (S): N 122.040 122.040 123.790 -1.750 RESID 73 (S): HA 4.951 4.951 4.837 0.114 RESID 73 (S): C 173.460 173.460 172.302 1.158 RESID 73 (S): CA 57.220 57.220 56.953 0.267 RESID 73 (S): CB 66.700 66.700 66.157 0.543 RESID 73 (S): H 9.520 9.520 9.147 0.373 RESID 74 (N): N 119.030 119.030 119.289 -0.259 RESID 74 (N): HA 5.005 5.005 5.053 -0.048 RESID 74 (N): C 174.040 174.040 174.465 -0.425 RESID 74 (N): CA 54.590 54.590 53.157 1.433 RESID 74 (N): CB 39.580 39.580 39.188 0.392 RESID 74 (N): H 8.713 8.713 8.494 0.219 RESID 75 (Y): N 124.580 124.580 121.480 3.100 RESID 75 (Y): HA 4.582 4.582 4.613 -0.031 RESID 75 (Y): C 173.570 173.570 173.714 -0.144 RESID 75 (Y): CA 57.480 57.480 57.471 0.009 RESID 75 (Y): CB 42.490 42.490 41.122 1.368 RESID 75 (Y): H 8.409 8.409 9.081 -0.672 RESID 76 (D): N 128.860 128.860 130.646 -1.786 RESID 76 (D): HA 5.093 5.093 5.360 -0.267 RESID 76 (D): C 174.750 174.750 174.239 0.511 RESID 76 (D): CA 53.420 53.420 53.340 0.079 RESID 76 (D): CB 41.880 41.880 42.451 -0.571 RESID 76 (D): H 8.057 8.057 8.279 -0.222 RESID 77 (S): N 117.800 117.800 120.848 -3.048 RESID 77 (S): HA 4.373 4.373 4.604 -0.231 RESID 77 (S): C 174.680 174.680 173.422 1.258 RESID 77 (S): CA 58.980 58.980 58.069 0.911 RESID 77 (S): CB 65.220 65.220 64.809 0.411 RESID 77 (S): H 7.594 7.594 8.543 -0.949 RESID 78 (D): N 123.410 123.410 125.988 -2.578 RESID 78 (D): HA 4.347 4.347 4.440 -0.093 RESID 78 (D): C 174.720 174.720 175.982 -1.262 RESID 78 (D): CA 55.970 55.970 55.519 0.451 RESID 78 (D): CB 40.190 40.190 40.188 0.002 RESID 78 (D): H 9.089 9.089 9.034 0.055 RESID 79 (G): N 105.240 105.240 101.978 3.262 RESID 79 (G): C 173.930 173.930 174.405 -0.475 RESID 79 (G): CA 45.420 45.420 44.897 0.523 RESID 79 (G): H 8.631 8.631 8.602 0.029 RESID 80 (Y): N 118.850 118.850 121.247 -2.397 RESID 80 (Y): HA 4.408 4.408 4.734 -0.326 RESID 80 (Y): C 175.200 175.200 174.845 0.355 RESID 80 (Y): CA 58.260 58.260 57.974 0.286 RESID 80 (Y): CB 40.730 40.730 39.864 0.866 RESID 80 (Y): H 8.228 8.228 8.190 0.038 RESID 81 (V): N 114.830 114.830 117.126 -2.296 RESID 81 (V): HA 5.346 5.346 5.656 -0.310 RESID 81 (V): C 175.580 175.580 175.345 0.235 RESID 81 (V): CA 59.310 59.310 59.111 0.199 RESID 81 (V): CB 35.590 35.590 34.498 1.092 RESID 81 (V): H 9.058 9.058 8.949 0.109 RESID 82 (G): N 110.680 110.680 113.729 -3.049 RESID 82 (G): C 174.230 174.230 172.226 2.004 RESID 82 (G): CA 46.930 46.930 45.882 1.048 RESID 82 (G): H 8.439 8.439 9.243 -0.804 RESID 83 (S): N 122.560 122.560 115.131 7.429 RESID 83 (S): HA 5.473 5.473 5.327 0.146 RESID 83 (S): C 169.920 169.920 173.036 -3.116 RESID 83 (S): CA 58.130 58.130 56.864 1.266 RESID 83 (S): CB 67.720 67.720 66.083 1.637 RESID 83 (S): H 9.289 9.289 8.841 0.448 RESID 84 (Q): N 121.660 121.660 121.083 0.577 RESID 84 (Q): HA 5.439 5.439 5.551 -0.112 RESID 84 (Q): C 173.290 173.290 174.198 -0.908 RESID 84 (Q): CA 53.350 53.350 53.289 0.061 RESID 84 (Q): CB 32.750 32.750 33.146 -0.396 RESID 84 (Q): H 9.227 9.227 9.315 -0.088 RESID 85 (A): N 125.650 125.650 125.910 -0.260 RESID 85 (A): HA 5.647 5.647 5.111 0.536 RESID 85 (A): C 175.950 175.950 175.113 0.837 RESID 85 (A): CA 50.070 50.070 50.699 -0.629 RESID 85 (A): CB 23.150 23.150 21.782 1.368 RESID 85 (A): H 9.565 9.565 9.264 0.301 RESID 86 (V): N 120.460 120.460 125.872 -5.412 RESID 86 (V): HA 4.892 4.892 4.806 0.086 RESID 86 (V): C 175.330 175.330 174.867 0.463 RESID 86 (V): CA 61.020 61.020 60.915 0.105 RESID 86 (V): CB 34.580 34.580 32.478 2.102 RESID 86 (V): H 8.831 8.831 9.094 -0.263 RESID 87 (F): N 122.820 122.820 125.905 -3.085 RESID 87 (F): HA 6.118 6.118 5.776 0.342 RESID 87 (F): C 174.680 174.680 174.137 0.543 RESID 87 (F): CA 54.270 54.270 54.895 -0.625 RESID 87 (F): CB 42.700 42.700 42.760 -0.060 RESID 87 (F): H 8.367 8.367 8.953 -0.586 RESID 88 (S): N 114.380 114.380 115.013 -0.633 RESID 88 (S): HA 4.943 4.943 4.733 0.210 RESID 88 (S): C 172.100 172.100 173.424 -1.324 RESID 88 (S): CA 57.410 57.410 57.636 -0.226 RESID 88 (S): CB 66.090 66.090 66.378 -0.288 RESID 88 (S): H 8.317 8.317 9.096 -0.779 RESID 89 (D): N 120.080 120.080 117.754 2.326 RESID 89 (D): HA 4.026 4.026 4.313 -0.287 RESID 89 (D): C 175.650 175.650 175.432 0.218 RESID 89 (D): CA 56.040 56.040 55.847 0.193 RESID 89 (D): CB 38.980 38.980 39.821 -0.841 RESID 89 (D): H 8.373 8.373 8.630 -0.257 RESID 90 (L): N 120.920 120.920 117.666 3.254 RESID 90 (L): HA 4.327 4.327 4.846 -0.519 RESID 90 (L): C 177.990 177.990 177.348 0.642 RESID 90 (L): CA 55.910 55.910 54.201 1.709 RESID 90 (L): CB 42.610 42.610 44.236 -1.626 RESID 90 (L): H 9.440 9.440 8.155 1.285 RESID 91 (T): N 110.970 110.970 110.727 0.243 RESID 91 (T): HA 4.652 4.652 5.465 -0.813 RESID 91 (T): C 176.640 176.640 175.710 0.930 RESID 91 (T): CA 60.620 60.620 58.981 1.639 RESID 91 (T): CB 70.760 70.760 71.779 -1.019 RESID 91 (T): H 8.745 8.745 8.866 -0.121 RESID 92 (F): N 119.220 119.220 121.794 -2.574 RESID 92 (F): HA 4.320 4.320 4.110 0.210 RESID 92 (F): C 178.830 178.830 176.567 2.263 RESID 92 (F): CA 58.200 58.200 61.560 -3.360 RESID 92 (F): CB 36.020 36.020 39.297 -3.277 RESID 92 (F): H 9.378 9.378 8.884 0.494 RESID 93 (A): N 118.700 118.700 119.634 -0.934 RESID 93 (A): HA 4.234 4.234 4.062 0.172 RESID 93 (A): C 179.900 179.900 178.329 1.571 RESID 93 (A): CA 54.270 54.270 54.440 -0.170 RESID 93 (A): CB 19.170 19.170 18.414 0.756 RESID 93 (A): H 8.036 8.036 8.724 -0.688 RESID 94 (E): N 118.280 118.280 118.424 -0.144 RESID 94 (E): HA 3.966 3.966 3.944 0.022 RESID 94 (E): C 177.370 177.370 178.240 -0.870 RESID 94 (E): CA 58.000 58.000 57.428 0.572 RESID 94 (E): CB 30.250 30.250 29.189 1.060 RESID 94 (E): H 7.455 7.455 7.615 -0.160 RESID 95 (L): N 117.740 117.740 121.895 -4.155 RESID 95 (L): HA 3.840 3.840 4.007 -0.167 RESID 95 (L): C 177.290 177.290 175.241 2.049 RESID 95 (L): CA 59.900 59.900 59.907 -0.007 RESID 95 (L): H 7.121 7.121 7.273 -0.152 RESID 96 (P): C 179.870 179.870 178.804 1.066 RESID 96 (P): CA 65.800 65.800 65.505 0.295 RESID 96 (P): CB 31.600 31.600 31.451 0.149 RESID 97 (Q): N 114.090 114.090 116.578 -2.488 RESID 97 (Q): HA 4.187 4.187 4.062 0.125 RESID 97 (Q): C 177.900 177.900 178.701 -0.801 RESID 97 (Q): CA 57.670 57.670 58.802 -1.132 RESID 97 (Q): CB 29.000 29.000 28.681 0.319 RESID 97 (Q): H 7.787 7.787 8.003 -0.216 RESID 98 (L): N 119.820 119.820 115.731 4.089 RESID 98 (L): HA 3.915 3.915 4.354 -0.439 RESID 98 (L): C 178.030 178.030 177.715 0.315 RESID 98 (L): CA 57.670 57.670 57.398 0.272 RESID 98 (L): CB 42.440 42.440 41.011 1.429 RESID 98 (L): H 8.086 8.086 8.072 0.014 RESID 99 (A): N 118.210 118.210 121.249 -3.039 RESID 99 (A): HA 3.807 3.807 4.004 -0.197 RESID 99 (A): C 177.090 177.090 179.219 -2.129 RESID 99 (A): CA 54.730 54.730 54.700 0.030 RESID 99 (A): CB 18.400 18.400 18.030 0.370 RESID 99 (A): H 7.349 7.349 7.807 -0.458 RESID 100 (N): N 112.410 112.410 117.449 -5.039 RESID 100 (N): HA 4.374 4.374 4.402 -0.028 RESID 100 (N): C 176.240 176.240 177.812 -1.572 RESID 100 (N): CA 54.270 54.270 56.507 -2.237 RESID 100 (N): CB 38.620 38.620 38.320 0.300 RESID 100 (N): H 7.443 7.443 7.586 -0.143 RESID 101 (M): N 115.650 115.650 119.511 -3.861 RESID 101 (M): HA 3.738 3.738 4.036 -0.298 RESID 101 (M): C 176.070 176.070 178.881 -2.811 RESID 101 (M): CA 59.510 59.510 59.672 -0.162 RESID 101 (M): CB 35.170 35.170 32.487 2.683 RESID 101 (M): H 7.733 7.733 7.852 -0.119 RESID 102 (N): N 114.600 114.600 117.877 -3.277 RESID 102 (N): HA 4.832 4.832 4.388 0.444 RESID 102 (N): C 174.870 174.870 177.919 -3.049 RESID 102 (N): CA 53.610 53.610 56.550 -2.940 RESID 102 (N): CB 42.930 42.930 38.581 4.349 RESID 102 (N): H 7.189 7.189 8.195 -1.006 RESID 103 (S): C 175.690 175.690 176.498 -0.808 RESID 103 (S): CA 61.540 61.540 61.501 0.039 RESID 103 (S): CB 63.350 63.350 62.487 0.863 RESID 104 (D): N 121.490 121.490 123.296 -1.806 RESID 104 (D): HA 4.750 4.750 4.457 0.293 RESID 104 (D): C 176.290 176.290 177.219 -0.929 RESID 104 (D): CA 56.560 56.560 56.668 -0.108 RESID 104 (D): CB 41.330 41.330 40.881 0.449 RESID 104 (D): H 8.761 8.761 7.932 0.829 RESID 105 (A): N 121.330 121.330 119.307 2.023 RESID 105 (A): HA 4.352 4.352 4.435 -0.083 RESID 105 (A): C 175.950 175.950 177.211 -1.261 RESID 105 (A): CA 51.970 51.970 52.594 -0.624 RESID 105 (A): CB 18.890 18.890 19.754 -0.864 RESID 105 (A): H 7.847 7.847 7.733 0.114 RESID 106 (A): N 120.580 120.580 121.428 -0.848 RESID 106 (A): HA 4.117 4.117 4.626 -0.509 RESID 106 (A): C 178.440 178.440 178.233 0.207 RESID 106 (A): CA 54.460 54.460 52.062 2.398 RESID 106 (A): CB 19.200 19.200 20.520 -1.320 RESID 106 (A): H 7.183 7.183 7.382 -0.199 RESID 107 (G): N 106.130 106.130 106.746 -0.616 RESID 107 (G): C 174.310 174.310 173.736 0.574 RESID 107 (G): CA 45.750 45.750 45.316 0.434 RESID 107 (G): H 8.554 8.554 8.548 0.006 RESID 108 (V): N 121.330 121.330 114.919 6.411 RESID 108 (V): HA 4.525 4.525 4.850 -0.325 RESID 108 (V): C 174.360 174.360 174.058 0.302 RESID 108 (V): CA 61.740 61.740 59.765 1.975 RESID 108 (V): CB 32.950 32.950 34.124 -1.174 RESID 108 (V): H 7.806 7.806 7.276 0.530 RESID 109 (N): N 124.120 124.120 118.190 5.930 RESID 109 (N): HA 4.991 4.991 4.963 0.028 RESID 109 (N): C 172.880 172.880 173.379 -0.499 RESID 109 (N): CA 52.830 52.830 52.253 0.577 RESID 109 (N): CB 42.690 42.690 41.977 0.713 RESID 109 (N): H 8.617 8.617 8.601 0.016 RESID 110 (L): N 124.250 124.250 124.617 -0.367 RESID 110 (L): HA 4.768 4.768 4.768 -0.000 RESID 110 (L): C 173.470 173.470 175.766 -2.296 RESID 110 (L): CA 54.990 54.990 54.691 0.298 RESID 110 (L): CB 45.600 45.600 45.440 0.160 RESID 110 (L): H 7.885 7.885 8.533 -0.648 RESID 111 (S): N 116.380 116.380 118.369 -1.989 RESID 111 (S): HA 4.711 4.711 4.915 -0.204 RESID 111 (S): C 172.350 172.350 172.026 0.324 RESID 111 (S): CA 56.890 56.890 57.656 -0.766 RESID 111 (S): CB 66.410 66.410 65.448 0.962 RESID 111 (S): H 8.681 8.681 9.040 -0.359 RESID 112 (L): N 125.080 125.080 120.051 5.029 RESID 112 (L): HA 5.078 5.078 5.540 -0.462 RESID 112 (L): C 174.950 174.950 175.497 -0.547 RESID 112 (L): CA 53.480 53.480 53.766 -0.286 RESID 112 (L): CB 46.060 46.060 45.225 0.835 RESID 112 (L): H 8.482 8.482 8.293 0.189 RESID 113 (R): N 119.310 119.310 119.733 -0.423 RESID 113 (R): HA 4.835 4.835 4.898 -0.063 RESID 113 (R): C 173.170 173.170 174.346 -1.176 RESID 113 (R): CA 54.530 54.530 53.640 0.890 RESID 113 (R): CB 34.090 34.090 35.032 -0.942 RESID 113 (R): H 8.471 8.471 9.218 -0.747 RESID 114 (R): N 122.950 122.950 121.264 1.686 RESID 114 (R): HA 5.274 5.274 4.615 0.659 RESID 114 (R): C 175.810 175.810 176.115 -0.305 RESID 114 (R): CA 54.660 54.660 56.161 -1.501 RESID 114 (R): CB 32.870 32.870 30.990 1.880 RESID 114 (R): H 8.976 8.976 8.623 0.353 RESID 115 (N): N 126.960 126.960 123.489 3.471 RESID 115 (N): HA 4.912 4.912 4.838 0.074 RESID 115 (N): C 175.230 175.230 175.003 0.227 RESID 115 (N): CA 51.910 51.910 51.457 0.453 RESID 115 (N): CB 39.970 39.970 39.077 0.894 RESID 115 (N): H 9.446 9.446 8.952 0.494 RESID 116 (G): N 116.850 116.850 114.469 2.381 RESID 116 (G): H 9.171 9.171 8.551 0.620 RESID 117 (N): N 125.360 125.360 122.340 3.020 RESID 117 (N): HA 4.425 4.425 4.776 -0.351 RESID 117 (N): C 172.050 172.050 174.596 -2.546 RESID 117 (N): CA 53.090 53.090 52.333 0.757 RESID 117 (N): CB 38.690 38.690 39.924 -1.234 RESID 117 (N): H 8.802 8.802 8.282 0.520 RESID 118 (I): N 118.420 118.420 115.770 2.650 RESID 118 (I): HA 4.613 4.613 4.374 0.239 RESID 118 (I): C 174.560 174.560 173.480 1.080 RESID 118 (I): CA 60.160 60.160 60.137 0.023 RESID 118 (I): CB 40.180 40.180 40.359 -0.179 RESID 118 (I): H 7.661 7.661 7.805 -0.144 RESID 119 (V): N 127.270 127.270 123.157 4.113 RESID 119 (V): HA 4.778 4.778 4.732 0.046 RESID 119 (V): C 174.400 174.400 174.972 -0.572 RESID 119 (V): CA 62.130 62.130 60.629 1.501 RESID 119 (V): CB 34.290 34.290 34.255 0.035 RESID 119 (V): H 8.921 8.921 8.633 0.288 RESID 120 (I): N 125.190 125.190 122.655 2.535 RESID 120 (I): HA 4.642 4.642 4.668 -0.026 RESID 120 (I): C 174.760 174.760 173.483 1.277 RESID 120 (I): CA 61.080 61.080 59.631 1.449 RESID 120 (I): CB 42.340 42.340 39.886 2.454 RESID 120 (I): H 8.966 8.966 9.190 -0.224 RESID 121 (L): N 130.790 130.790 128.178 2.612 RESID 121 (L): HA 5.255 5.255 5.310 -0.055 RESID 121 (L): C 175.620 175.620 174.502 1.118 RESID 121 (L): CA 53.870 53.870 53.336 0.534 RESID 121 (L): CB 45.380 45.380 45.355 0.025 RESID 121 (L): H 9.469 9.469 9.014 0.455 RESID 122 (E): N 127.240 127.240 126.754 0.486 RESID 122 (E): HA 5.065 5.065 5.204 -0.139 RESID 122 (E): C 175.150 175.150 174.715 0.435 RESID 122 (E): CA 55.380 55.380 54.206 1.174 RESID 122 (E): CB 33.820 33.820 34.239 -0.419 RESID 122 (E): H 8.737 8.737 9.320 -0.583 RESID 123 (G): N 110.660 110.660 111.649 -0.989 RESID 123 (G): C 172.210 172.210 172.060 0.150 RESID 123 (G): CA 45.360 45.360 44.743 0.617 RESID 123 (G): H 8.926 8.926 9.050 -0.124 RESID 124 (R): N 122.760 122.760 119.050 3.710 RESID 124 (R): HA 4.971 4.971 4.596 0.375 RESID 124 (R): C 173.450 173.450 173.776 -0.326 RESID 124 (R): CA 55.640 55.640 54.882 0.758 RESID 124 (R): CB 34.020 34.020 34.980 -0.960 RESID 124 (R): H 8.960 8.960 8.489 0.471 RESID 125 (A): N 125.310 125.310 123.846 1.464 RESID 125 (A): HA 4.802 4.802 4.581 0.221 RESID 125 (A): C 174.180 174.180 175.044 -0.864 RESID 125 (A): CA 51.060 51.060 50.782 0.278 RESID 125 (A): CB 22.120 22.120 20.780 1.340 RESID 125 (A): H 8.798 8.798 8.626 0.172 RESID 126 (D): N 122.090 122.090 125.621 -3.531 RESID 126 (D): HA 4.685 4.685 4.982 -0.297 RESID 126 (D): C 175.550 175.550 175.498 0.052 RESID 126 (D): CA 53.550 53.550 53.461 0.089 RESID 126 (D): CB 40.850 40.850 41.681 -0.831 RESID 126 (D): H 8.538 8.538 8.361 0.177 RESID 127 (L): N 126.040 126.040 119.763 6.277 RESID 127 (L): HA 4.715 4.715 4.896 -0.181 RESID 127 (L): C 179.010 179.010 176.879 2.131 RESID 127 (L): CA 54.920 54.920 54.968 -0.048 RESID 127 (L): CB 40.180 40.180 42.460 -2.280 RESID 127 (L): H 7.633 7.633 7.635 -0.002 RESID 128 (T): N 117.300 117.300 112.380 4.920 RESID 128 (T): HA 3.431 3.431 4.084 -0.653 RESID 128 (T): C 176.060 176.060 176.003 0.057 RESID 128 (T): CA 66.910 66.910 64.492 2.418 RESID 128 (T): CB 69.320 69.320 68.483 0.837 RESID 128 (T): H 8.946 8.946 8.245 0.701 RESID 129 (S): N 114.130 114.130 116.898 -2.768 RESID 129 (S): HA 4.438 4.438 4.449 -0.011 RESID 129 (S): C 173.830 173.830 174.106 -0.276 RESID 129 (S): CA 58.980 58.980 58.432 0.548 RESID 129 (S): CB 63.840 63.840 62.981 0.859 RESID 129 (S): H 8.562 8.562 8.172 0.390 RESID 130 (V): N 122.310 122.310 120.458 1.852 RESID 130 (V): HA 4.022 4.022 3.837 0.185 RESID 130 (V): C 175.000 175.000 176.219 -1.219 RESID 130 (V): CA 62.590 62.590 63.338 -0.748 RESID 130 (V): CB 31.930 31.930 30.634 1.296 RESID 130 (V): H 7.425 7.425 7.507 -0.082 RESID 133 (P): C 177.250 177.250 176.685 0.565 RESID 133 (P): CA 64.420 64.420 64.921 -0.501 RESID 133 (P): CB 32.260 32.260 32.178 0.082 RESID 134 (D): N 117.360 117.360 118.529 -1.169 RESID 134 (D): HA 4.846 4.846 4.673 0.173 RESID 134 (D): C 175.760 175.760 175.866 -0.106 RESID 134 (D): CA 53.940 53.940 52.717 1.223 RESID 134 (D): CB 41.870 41.870 41.955 -0.085 RESID 134 (D): H 8.348 8.348 8.817 -0.469 RESID 135 (A): N 123.540 123.540 122.406 1.134 RESID 135 (A): HA 4.283 4.283 4.083 0.200 RESID 135 (A): C 176.200 176.200 175.779 0.421 RESID 135 (A): CA 54.270 54.270 52.999 1.271 RESID 135 (A): CB 19.890 19.890 19.076 0.814 RESID 135 (A): H 7.338 7.338 7.364 -0.026 RESID 136 (D): N 124.730 124.730 124.968 -0.238 RESID 136 (D): HA 4.669 4.669 5.250 -0.581 RESID 136 (D): C 173.480 173.480 174.918 -1.438 RESID 136 (D): CA 53.220 53.220 52.954 0.266 RESID 136 (D): CB 42.540 42.540 44.366 -1.826 RESID 136 (D): H 8.066 8.066 8.000 0.066 RESID 137 (V): N 125.150 125.150 125.524 -0.374 RESID 137 (V): HA 5.207 5.207 4.878 0.329 RESID 137 (V): C 174.550 174.550 174.849 -0.299 RESID 137 (V): CA 61.020 61.020 60.661 0.359 RESID 137 (V): CB 33.350 33.350 32.496 0.854 RESID 137 (V): H 8.764 8.764 9.009 -0.245 RESID 138 (E): N 126.880 126.880 128.679 -1.799 RESID 138 (E): HA 5.424 5.424 5.301 0.123 RESID 138 (E): C 173.470 173.470 174.561 -1.091 RESID 138 (E): CA 55.250 55.250 54.899 0.351 RESID 138 (E): CB 36.250 36.250 32.409 3.841 RESID 138 (E): H 8.521 8.521 9.210 -0.689 RESID 139 (L): N 126.920 126.920 128.814 -1.894 RESID 139 (L): HA 5.597 5.597 5.394 0.203 RESID 139 (L): C 174.620 174.620 175.085 -0.465 RESID 139 (L): CA 53.480 53.480 53.560 -0.080 RESID 139 (L): CB 46.330 46.330 44.634 1.696 RESID 139 (L): H 8.917 8.917 9.259 -0.342 RESID 140 (T): N 124.170 124.170 124.540 -0.370 RESID 140 (T): HA 5.452 5.452 5.246 0.206 RESID 140 (T): C 173.350 173.350 173.227 0.123 RESID 140 (T): CA 62.520 62.520 61.670 0.850 RESID 140 (T): CB 71.080 71.080 71.059 0.021 RESID 140 (T): H 9.026 9.026 9.435 -0.409 RESID 141 (V): N 126.100 126.100 127.344 -1.244 RESID 141 (V): HA 4.803 4.803 5.337 -0.534 RESID 141 (V): C 172.450 172.450 173.699 -1.249 RESID 141 (V): CA 61.150 61.150 60.354 0.796 RESID 141 (V): CB 35.100 35.100 35.011 0.089 RESID 141 (V): H 9.670 9.670 9.310 0.360 RESID 142 (A): N 129.650 129.650 129.783 -0.133 RESID 142 (A): HA 5.301 5.301 4.971 0.330 RESID 142 (A): C 175.870 175.870 175.634 0.236 RESID 142 (A): CA 50.470 50.470 49.626 0.844 RESID 142 (A): CB 21.710 21.710 21.582 0.128 RESID 142 (A): H 8.770 8.770 9.050 -0.280 RESID 143 (F): N 120.760 120.760 118.694 2.066 RESID 143 (F): HA 4.665 4.665 5.576 -0.911 RESID 143 (F): C 174.760 174.760 174.192 0.568 RESID 143 (F): CA 56.490 56.490 53.931 2.559 RESID 143 (F): CB 41.260 41.260 41.887 -0.627 RESID 143 (F): H 9.313 9.313 8.728 0.585 RESID 144 (P): HA 4.607 4.607 4.516 0.091 RESID 144 (P): C 174.230 174.230 175.745 -1.515 RESID 144 (P): CA 63.440 63.440 63.212 0.228 RESID 144 (P): CB 30.500 30.500 29.777 0.723 RESID 145 (A): N 119.630 119.630 123.012 -3.382 RESID 145 (A): HA 4.407 4.407 4.632 -0.225 RESID 145 (A): C 174.040 174.040 175.789 -1.749 RESID 145 (A): CA 50.400 50.400 51.562 -1.162 RESID 145 (A): CB 23.810 23.810 20.904 2.906 RESID 145 (A): H 7.234 7.234 8.382 -1.148 RESID 146 (A): N 117.290 117.290 120.909 -3.619 RESID 146 (A): HA 3.677 3.677 4.879 -1.202 RESID 146 (A): C 177.360 177.360 175.100 2.260 RESID 146 (A): CA 53.220 53.220 52.545 0.675 RESID 146 (A): CB 18.670 18.670 21.138 -2.468 RESID 146 (A): H 8.190 8.190 8.109 0.081 RESID 147 (V): N 120.660 120.660 123.840 -3.180 RESID 147 (V): HA 3.971 3.971 4.179 -0.208 RESID 147 (V): C 177.840 177.840 176.186 1.654 RESID 147 (V): CA 62.520 62.520 62.193 0.327 RESID 147 (V): CB 32.600 32.600 33.737 -1.137 RESID 147 (V): H 8.153 8.153 8.997 -0.844 RESID 148 (T): N 121.820 121.820 121.292 0.528 RESID 148 (T): HA 4.250 4.250 4.483 -0.233 RESID 148 (T): C 175.570 175.570 175.293 0.277 RESID 148 (T): CA 63.110 63.110 63.132 -0.022 RESID 148 (T): CB 68.780 68.780 69.866 -1.086 RESID 148 (T): H 9.060 9.060 8.663 0.397 RESID 149 (S): N 114.900 114.900 115.591 -0.691 RESID 149 (S): HA 4.604 4.604 4.757 -0.153 RESID 149 (S): C 172.740 172.740 172.070 0.670 RESID 149 (S): CA 57.670 57.670 58.520 -0.850 RESID 149 (S): CB 65.060 65.060 66.173 -1.113 RESID 149 (S): H 7.277 7.277 7.917 -0.640 RESID 150 (T): N 117.480 117.480 116.843 0.637 RESID 150 (T): HA 5.180 5.180 4.744 0.436 RESID 150 (T): C 171.280 171.280 173.365 -2.085 RESID 150 (T): CA 60.880 60.880 60.959 -0.079 RESID 150 (T): CB 68.780 68.780 70.835 -2.055 RESID 150 (T): H 8.391 8.391 8.317 0.074 RESID 151 (N): N 122.630 122.630 123.483 -0.853 RESID 151 (N): HA 5.208 5.208 5.072 0.136 RESID 151 (N): C 176.840 176.840 174.206 2.634 RESID 151 (N): CA 52.370 52.370 52.343 0.027 RESID 151 (N): CB 38.760 38.760 39.809 -1.049 RESID 151 (N): H 8.258 8.258 9.108 -0.850 RESID 152 (G): N 112.460 112.460 111.967 0.493 RESID 152 (G): C 171.530 171.530 172.141 -0.611 RESID 152 (G): CA 42.610 42.610 45.677 -3.067 RESID 152 (G): H 8.936 8.936 8.188 0.748 RESID 153 (D): N 118.450 118.450 122.799 -4.349 RESID 153 (D): HA 4.641 4.641 4.852 -0.211 RESID 153 (D): C 175.820 175.820 175.341 0.479 RESID 153 (D): CA 53.480 53.480 51.734 1.746 RESID 153 (D): CB 41.800 41.800 42.205 -0.405 RESID 153 (D): H 8.152 8.152 7.944 0.208 RESID 154 (R): N 125.660 125.660 124.601 1.059 RESID 154 (R): HA 4.671 4.671 4.195 0.476 RESID 154 (R): C 176.270 176.270 175.638 0.632 RESID 154 (R): CA 55.970 55.970 56.291 -0.321 RESID 154 (R): CB 29.290 29.290 30.227 -0.937 RESID 154 (R): H 8.461 8.461 8.387 0.074 RESID 155 (I): N 126.290 126.290 123.691 2.599 RESID 155 (I): HA 4.029 4.029 4.060 -0.031 RESID 155 (I): C 176.730 176.730 176.565 0.165 RESID 155 (I): CA 63.310 63.310 62.599 0.712 RESID 155 (I): CB 37.940 37.940 38.770 -0.830 RESID 155 (I): H 8.199 8.199 8.733 -0.534 RESID 156 (E): N 119.650 119.650 117.819 1.831 RESID 156 (E): HA 4.663 4.663 4.649 0.014 RESID 156 (E): C 174.910 174.910 174.778 0.132 RESID 156 (E): CA 54.460 54.460 53.229 1.231 RESID 156 (E): CB 31.790 31.790 31.168 0.622 RESID 156 (E): H 8.380 8.380 7.943 0.437 RESID 157 (P): HA 4.120 4.120 4.374 -0.254 RESID 157 (P): C 177.710 177.710 176.418 1.292 RESID 157 (P): CA 66.910 66.910 64.721 2.189 RESID 157 (P): CB 31.380 31.380 31.703 -0.323 RESID 158 (E): N 112.170 112.170 113.546 -1.376 RESID 158 (E): HA 4.541 4.541 4.497 0.044 RESID 158 (E): C 174.890 174.890 174.305 0.585 RESID 158 (E): CA 57.080 57.080 55.825 1.255 RESID 158 (E): CB 30.370 30.370 30.796 -0.426 RESID 158 (E): H 8.514 8.514 8.615 -0.101 RESID 159 (V): N 118.090 118.090 119.971 -1.881 RESID 159 (V): HA 5.244 5.244 4.522 0.722 RESID 159 (V): C 174.260 174.260 173.818 0.442 RESID 159 (V): CA 61.870 61.870 61.598 0.272 RESID 159 (V): CB 35.240 35.240 35.144 0.096 RESID 159 (V): H 7.489 7.489 7.323 0.166 RESID 160 (V): N 124.000 124.000 126.933 -2.933 RESID 160 (V): HA 4.897 4.897 4.409 0.488 RESID 160 (V): C 172.900 172.900 173.336 -0.436 RESID 160 (V): CA 59.050 59.050 60.407 -1.357 RESID 160 (V): CB 35.040 35.040 35.750 -0.710 RESID 160 (V): H 9.061 9.061 8.869 0.192 RESID 161 (Q): N 124.850 124.850 121.828 3.022 RESID 161 (Q): HA 5.669 5.669 5.300 0.369 RESID 161 (Q): C 174.090 174.090 173.604 0.486 RESID 161 (Q): CA 53.870 53.870 53.886 -0.016 RESID 161 (Q): CB 36.590 36.590 33.383 3.207 RESID 161 (Q): H 8.729 8.729 8.464 0.265 RESID 162 (W): N 125.290 125.290 124.919 0.371 RESID 162 (W): HA 4.932 4.932 5.062 -0.130 RESID 162 (W): C 174.970 174.970 175.001 -0.031 RESID 162 (W): CA 58.980 58.980 56.024 2.956 RESID 162 (W): CB 33.210 33.210 32.832 0.378 RESID 162 (W): H 9.737 9.737 9.481 0.256 RESID 163 (K): N 124.450 124.450 124.439 0.011 RESID 163 (K): HA 4.949 4.949 5.303 -0.354 RESID 163 (K): C 176.600 176.600 175.583 1.017 RESID 163 (K): CA 55.380 55.380 55.250 0.130 RESID 163 (K): CB 32.200 32.200 32.904 -0.704 RESID 163 (K): H 8.607 8.607 8.579 0.028 RESID 164 (L): N 126.720 126.720 126.188 0.532 RESID 164 (L): HA 4.412 4.412 4.686 -0.274 RESID 164 (L): C 176.240 176.240 176.017 0.223 RESID 164 (L): CA 55.710 55.710 53.980 1.730 RESID 164 (L): CB 42.070 42.070 43.896 -1.826 RESID 164 (L): H 8.421 8.421 9.072 -0.651 RESID 165 (K): N 124.100 124.100 122.824 1.276 RESID 165 (K): HA 4.567 4.567 5.054 -0.487 RESID 165 (K): C 174.700 174.700 174.326 0.374 RESID 165 (K): CA 54.140 54.140 53.123 1.017 RESID 165 (K): CB 33.070 33.070 34.569 -1.499 RESID 165 (K): H 8.478 8.478 8.639 -0.161 RESID 166 (P): HA 4.308 4.308 4.593 -0.285 RESID 166 (P): C 176.680 176.680 177.974 -1.294 RESID 166 (P): CA 63.570 63.570 62.349 1.221 RESID 166 (P): CB 32.940 32.940 32.228 0.712 RESID 167 (G): N 108.330 108.330 109.806 -1.476 RESID 167 (G): C 173.420 173.420 173.856 -0.436 RESID 167 (G): CA 46.210 46.210 45.504 0.706 RESID 167 (G): H 7.569 7.569 8.496 -0.927 RESID 168 (V): N 109.980 109.980 118.578 -8.598 RESID 168 (V): HA 4.788 4.788 4.374 0.414 RESID 168 (V): C 176.480 176.480 174.948 1.532 RESID 168 (V): CA 59.050 59.050 60.469 -1.419 RESID 168 (V): CB 37.200 37.200 34.141 3.059 RESID 168 (V): H 6.866 6.866 7.300 -0.433 RESID 169 (V): N 125.260 125.260 122.886 2.374 RESID 169 (V): HA 4.753 4.753 4.123 0.630 RESID 169 (V): C 176.760 176.760 175.416 1.344 RESID 169 (V): CA 62.650 62.650 61.666 0.984 RESID 169 (V): CB 32.150 32.150 32.880 -0.730 RESID 169 (V): H 8.860 8.860 8.206 0.654 RESID 170 (S): N 124.570 124.570 123.352 1.218 RESID 170 (S): HA 4.986 4.986 4.878 0.108 RESID 170 (S): C 172.580 172.580 173.026 -0.446 RESID 170 (S): CA 59.120 59.120 57.561 1.559 RESID 170 (S): CB 66.220 66.220 66.572 -0.352 RESID 170 (S): H 8.861 8.861 8.658 0.203 RESID 171 (T): N 114.410 114.410 114.629 -0.219 RESID 171 (T): HA 4.854 4.854 4.633 0.221 RESID 171 (T): C 174.240 174.240 173.292 0.948 RESID 171 (T): CA 60.820 60.820 61.004 -0.184 RESID 171 (T): CB 71.260 71.260 70.865 0.395 RESID 171 (T): H 8.426 8.426 8.513 -0.087 RESID 172 (M): N 123.120 123.120 119.247 3.873 RESID 172 (M): HA 4.641 4.641 5.204 -0.563 RESID 172 (M): C 174.230 174.230 174.077 0.153 RESID 172 (M): CA 55.380 55.380 53.468 1.912 RESID 172 (M): CB 35.690 35.690 35.406 0.284 RESID 172 (M): H 8.340 8.340 8.810 -0.470 RESID 173 (S): N 116.190 116.190 117.941 -1.751 RESID 173 (S): HA 5.369 5.369 5.364 0.005 RESID 173 (S): C 174.750 174.750 172.761 1.989 RESID 173 (S): CA 56.890 56.890 57.257 -0.367 RESID 173 (S): CB 65.960 65.960 65.644 0.316 RESID 173 (S): H 8.587 8.587 8.635 -0.048 RESID 174 (A): N 127.330 127.330 128.862 -1.532 RESID 174 (A): HA 5.387 5.387 5.169 0.218 RESID 174 (A): C 174.260 174.260 174.961 -0.701 RESID 174 (A): CA 52.700 52.700 51.872 0.828 RESID 174 (A): CB 23.370 23.370 22.453 0.917 RESID 174 (A): H 9.026 9.026 9.286 -0.260 RESID 175 (Q): N 117.210 117.210 123.653 -6.443 RESID 175 (Q): HA 5.610 5.610 5.435 0.175 RESID 175 (Q): C 173.590 173.590 174.265 -0.675 RESID 175 (Q): CA 54.400 54.400 54.089 0.311 RESID 175 (Q): CB 33.200 33.200 32.764 0.436 RESID 175 (Q): H 8.379 8.379 9.158 -0.779 RESID 176 (A): N 122.060 122.060 123.989 -1.929 RESID 176 (A): HA 4.656 4.656 4.617 0.039 RESID 176 (A): C 174.200 174.200 174.487 -0.287 RESID 176 (A): CA 51.710 51.710 51.424 0.286 RESID 176 (A): CB 24.360 24.360 22.581 1.778 RESID 176 (A): H 8.749 8.749 8.854 -0.105 RESID 177 (R): N 119.960 119.960 120.383 -0.423 RESID 177 (R): HA 5.534 5.534 4.312 1.222 RESID 177 (R): C 176.370 176.370 174.737 1.633 RESID 177 (R): CA 54.660 54.660 55.647 -0.987 RESID 177 (R): CB 32.610 32.610 30.851 1.760 RESID 177 (R): H 7.795 7.795 8.008 -0.213 RESID 178 (Y): N 121.900 121.900 125.181 -3.281 RESID 178 (Y): HA 4.692 4.692 4.751 -0.059 RESID 178 (Y): C 173.740 173.740 174.834 -1.094 RESID 178 (Y): CA 58.260 58.260 54.785 3.475 RESID 178 (Y): CB 37.850 37.850 40.130 -2.280 RESID 178 (Y): H 8.574 8.574 8.623 -0.049 RESID 179 (T): N 116.560 116.560 116.015 0.545 RESID 179 (T): HA 3.723 3.723 4.507 -0.784 RESID 179 (T): C 173.170 173.170 175.450 -2.280 RESID 179 (T): CA 63.770 63.770 61.906 1.864 RESID 179 (T): CB 70.610 70.610 68.919 1.691 RESID 179 (T): H 8.254 8.254 8.720 -0.466 RESID 180 (D): N 125.790 125.790 127.707 -1.917 RESID 180 (D): HA 4.296 4.296 4.538 -0.242 RESID 180 (D): C 175.690 175.690 176.641 -0.951 RESID 180 (D): CA 51.910 51.910 54.711 -2.801 RESID 180 (D): CB 41.980 41.980 41.443 0.537 RESID 180 (D): H 8.175 8.175 8.642 -0.467 RESID 181 (P): HA 4.337 4.337 4.346 -0.009 RESID 181 (P): C 177.880 177.880 176.613 1.267 RESID 181 (P): CA 64.490 64.490 64.491 -0.001 RESID 181 (P): CB 32.220 32.220 32.003 0.217 RESID 182 (N): N 117.380 117.380 113.238 4.142 RESID 182 (N): HA 4.651 4.651 4.590 0.061 RESID 182 (N): C 175.950 175.950 174.628 1.322 RESID 182 (N): CA 54.590 54.590 53.158 1.432 RESID 182 (N): CB 39.030 39.030 38.026 1.004 RESID 182 (N): H 8.539 8.539 8.092 0.447 RESID 183 (T): N 112.320 112.320 111.857 0.463 RESID 183 (T): HA 4.313 4.313 4.017 0.296 RESID 183 (T): C 174.800 174.800 173.511 1.289 RESID 183 (T): CA 62.520 62.520 63.465 -0.945 RESID 183 (T): CB 70.020 70.020 68.341 1.679 RESID 183 (T): H 7.733 7.733 7.698 0.035 RESID 184 (R): N 123.680 123.680 124.920 -1.240 RESID 184 (R): HA 4.378 4.378 4.605 -0.227 RESID 184 (R): H 7.902 7.902 8.014 -0.112 N HA C CA CB H RESID 17 (E): -3.803 -0.054 -0.035 1.016 0.030 -0.006 RESID 18 (N): -4.721 -0.023 -0.334 0.291 -0.136 -0.269 RESID 19 (L): -5.987 0.063 1.412 0.953 2.301 -0.597 RESID 20 (Y): -3.992 -0.016 1.293 0.012 0.294 0.188 RESID 21 (F): -4.939 0.020 0.990 2.050 -1.610 0.050 RESID 22 (Q): 0.506 -0.021 -0.858 0.670 0.222 -0.446 RESID 23 (G): -7.773 ----- -0.315 0.173 ----- -1.403 RESID 26 (L): ----- -0.836 0.661 2.231 0.704 ----- RESID 27 (R): 9.122 0.220 0.087 0.480 0.345 -0.075 RESID 28 (V): 9.519 0.071 0.682 0.375 1.820 0.459 RESID 29 (R): -1.924 0.120 -0.168 -0.301 1.240 -0.332 RESID 30 (A): -3.663 0.114 -0.425 0.239 1.340 -0.446 RESID 31 (S): -1.542 0.147 0.414 -0.742 0.534 -0.131 RESID 32 (I): -1.608 0.387 0.871 0.060 -0.166 -0.317 RESID 33 (T): 1.781 -0.402 -0.051 0.118 -0.753 0.594 RESID 34 (I): 1.736 -0.390 1.709 2.089 -0.208 -0.548 RESID 35 (S): 0.548 -0.131 0.623 0.673 0.773 0.349 RESID 36 (P): ----- ----- -1.312 0.574 -0.152 ----- RESID 37 (D): -3.672 0.093 -2.404 -0.274 -0.285 -0.283 RESID 38 (D): 0.132 -0.296 -1.553 0.250 -3.406 0.482 RESID 39 (L): -5.862 -0.278 3.199 -1.040 0.757 -0.365 RESID 40 (V): -5.106 0.040 0.136 1.830 0.455 0.728 RESID 41 (S): 1.350 0.222 -0.925 -0.319 0.717 -0.250 RESID 42 (G): 1.981 ----- 0.042 1.817 ----- -0.279 RESID 43 (E): -0.316 0.245 0.305 -0.129 0.898 -0.323 RESID 44 (I): -1.061 0.079 -0.340 -0.270 2.808 0.177 RESID 45 (I): -1.775 -0.168 0.154 1.097 1.585 -0.228 RESID 46 (A): -2.352 -0.154 -1.948 0.874 0.395 -0.428 RESID 47 (A): -1.343 0.435 -1.214 0.705 2.084 0.188 RESID 48 (A): -5.835 0.434 -2.471 0.704 1.879 0.409 RESID 53 (S): ----- ----- -0.234 0.988 0.150 ----- RESID 54 (K): 1.900 -0.097 -0.163 0.035 -0.242 0.425 RESID 55 (D): -0.911 -0.193 0.468 -0.102 0.427 -0.296 RESID 56 (T): -3.430 -0.159 1.892 0.509 -0.766 0.083 RESID 57 (G): -0.786 ----- -0.548 0.706 ----- 0.983 RESID 58 (P): ----- -0.280 -0.528 1.079 0.017 ----- RESID 59 (A): 4.275 -0.117 0.942 0.261 0.803 0.311 RESID 60 (L): 0.080 0.282 -1.026 -0.659 -0.980 0.160 RESID 61 (D): -4.756 -0.159 0.453 0.311 0.340 -1.067 RESID 62 (G): -2.057 ----- -0.055 0.404 ----- 0.711 RESID 63 (D): -3.729 -0.203 0.818 1.665 0.290 0.334 RESID 64 (V): -6.846 -0.070 2.059 -0.451 0.344 0.066 RESID 65 (P): ----- 0.064 ----- ----- ----- ----- RESID 66 (F): -1.168 0.283 ----- ----- ----- -1.524 RESID 67 (S): -1.386 0.037 -1.070 0.517 ----- -0.656 RESID 68 (Q): 1.716 0.227 0.390 0.103 -0.655 0.646 RESID 69 (K): 1.680 0.093 0.088 1.545 0.093 0.218 RESID 70 (V): -2.437 0.355 -0.502 0.542 0.997 -0.064 RESID 71 (A): -4.404 0.178 1.472 0.577 1.449 -0.166 RESID 72 (V): 1.914 0.022 0.821 1.049 -0.253 0.681 RESID 73 (S): -1.750 0.114 1.158 0.267 0.543 0.373 RESID 74 (N): -0.259 -0.048 -0.425 1.433 0.392 0.219 RESID 75 (Y): 3.100 -0.031 -0.144 0.009 1.368 -0.672 RESID 76 (D): -1.786 -0.267 0.511 0.079 -0.571 -0.222 RESID 77 (S): -3.048 -0.231 1.258 0.911 0.411 -0.949 RESID 78 (D): -2.578 -0.093 -1.262 0.451 0.002 0.055 RESID 79 (G): 3.262 ----- -0.475 0.523 ----- 0.029 RESID 80 (Y): -2.397 -0.326 0.355 0.286 0.866 0.038 RESID 81 (V): -2.296 -0.310 0.235 0.199 1.092 0.109 RESID 82 (G): -3.049 ----- 2.004 1.048 ----- -0.804 RESID 83 (S): 7.429 0.146 -3.116 1.266 1.637 0.448 RESID 84 (Q): 0.577 -0.112 -0.908 0.061 -0.396 -0.088 RESID 85 (A): -0.260 0.536 0.837 -0.629 1.368 0.301 RESID 86 (V): -5.412 0.086 0.463 0.105 2.102 -0.263 RESID 87 (F): -3.085 0.342 0.543 -0.625 -0.060 -0.586 RESID 88 (S): -0.633 0.210 -1.324 -0.226 -0.288 -0.779 RESID 89 (D): 2.326 -0.287 0.218 0.193 -0.841 -0.257 RESID 90 (L): 3.254 -0.519 0.642 1.709 -1.626 1.285 RESID 91 (T): 0.243 -0.813 0.930 1.639 -1.019 -0.121 RESID 92 (F): -2.574 0.210 2.263 -3.360 -3.277 0.494 RESID 93 (A): -0.934 0.172 1.571 -0.170 0.756 -0.688 RESID 94 (E): -0.144 0.022 -0.870 0.572 1.060 -0.160 RESID 95 (L): -4.155 -0.167 2.049 -0.007 ----- -0.152 RESID 96 (P): ----- ----- 1.066 0.295 0.149 ----- RESID 97 (Q): -2.488 0.125 -0.801 -1.132 0.319 -0.216 RESID 98 (L): 4.089 -0.439 0.315 0.272 1.429 0.014 RESID 99 (A): -3.039 -0.197 -2.129 0.030 0.370 -0.458 RESID 100 (N): -5.039 -0.028 -1.572 -2.237 0.300 -0.143 RESID 101 (M): -3.861 -0.298 -2.811 -0.162 2.683 -0.119 RESID 102 (N): -3.277 0.444 -3.049 -2.940 4.349 -1.006 RESID 103 (S): ----- ----- -0.808 0.039 0.863 ----- RESID 104 (D): -1.806 0.293 -0.929 -0.108 0.449 0.829 RESID 105 (A): 2.023 -0.083 -1.261 -0.624 -0.864 0.114 RESID 106 (A): -0.848 -0.509 0.207 2.398 -1.320 -0.199 RESID 107 (G): -0.616 ----- 0.574 0.434 ----- 0.006 RESID 108 (V): 6.411 -0.325 0.302 1.975 -1.174 0.530 RESID 109 (N): 5.930 0.028 -0.499 0.577 0.713 0.016 RESID 110 (L): -0.367 -0.000 -2.296 0.298 0.160 -0.648 RESID 111 (S): -1.989 -0.204 0.324 -0.766 0.962 -0.359 RESID 112 (L): 5.029 -0.462 -0.547 -0.286 0.835 0.189 RESID 113 (R): -0.423 -0.063 -1.176 0.890 -0.942 -0.747 RESID 114 (R): 1.686 0.659 -0.305 -1.501 1.880 0.353 RESID 115 (N): 3.471 0.074 0.227 0.453 0.894 0.494 RESID 116 (G): 2.381 ----- ----- ----- ----- 0.620 RESID 117 (N): 3.020 -0.351 -2.546 0.757 -1.234 0.520 RESID 118 (I): 2.650 0.239 1.080 0.023 -0.179 -0.144 RESID 119 (V): 4.113 0.046 -0.572 1.501 0.035 0.288 RESID 120 (I): 2.535 -0.026 1.277 1.449 2.454 -0.224 RESID 121 (L): 2.612 -0.055 1.118 0.534 0.025 0.455 RESID 122 (E): 0.486 -0.139 0.435 1.174 -0.419 -0.583 RESID 123 (G): -0.989 ----- 0.150 0.617 ----- -0.124 RESID 124 (R): 3.710 0.375 -0.326 0.758 -0.960 0.471 RESID 125 (A): 1.464 0.221 -0.864 0.278 1.340 0.172 RESID 126 (D): -3.531 -0.297 0.052 0.089 -0.831 0.177 RESID 127 (L): 6.277 -0.181 2.131 -0.048 -2.280 -0.002 RESID 128 (T): 4.920 -0.653 0.057 2.418 0.837 0.701 RESID 129 (S): -2.768 -0.011 -0.276 0.548 0.859 0.390 RESID 130 (V): 1.852 0.185 -1.219 -0.748 1.296 -0.082 RESID 133 (P): ----- ----- 0.565 -0.501 0.082 ----- RESID 134 (D): -1.169 0.173 -0.106 1.223 -0.085 -0.469 RESID 135 (A): 1.134 0.200 0.421 1.271 0.814 -0.026 RESID 136 (D): -0.238 -0.581 -1.438 0.266 -1.826 0.066 RESID 137 (V): -0.374 0.329 -0.299 0.359 0.854 -0.245 RESID 138 (E): -1.799 0.123 -1.091 0.351 3.841 -0.689 RESID 139 (L): -1.894 0.203 -0.465 -0.080 1.696 -0.342 RESID 140 (T): -0.370 0.206 0.123 0.850 0.021 -0.409 RESID 141 (V): -1.244 -0.534 -1.249 0.796 0.089 0.360 RESID 142 (A): -0.133 0.330 0.236 0.844 0.128 -0.280 RESID 143 (F): 2.066 -0.911 0.568 2.559 -0.627 0.585 RESID 144 (P): ----- 0.091 -1.515 0.228 0.723 ----- RESID 145 (A): -3.382 -0.225 -1.749 -1.162 2.906 -1.148 RESID 146 (A): -3.619 -1.202 2.260 0.675 -2.468 0.081 RESID 147 (V): -3.180 -0.208 1.654 0.327 -1.137 -0.844 RESID 148 (T): 0.528 -0.233 0.277 -0.022 -1.086 0.397 RESID 149 (S): -0.691 -0.153 0.670 -0.850 -1.113 -0.640 RESID 150 (T): 0.637 0.436 -2.085 -0.079 -2.055 0.074 RESID 151 (N): -0.853 0.136 2.634 0.027 -1.049 -0.850 RESID 152 (G): 0.493 ----- -0.611 -3.067 ----- 0.748 RESID 153 (D): -4.349 -0.211 0.479 1.746 -0.405 0.208 RESID 154 (R): 1.059 0.476 0.632 -0.321 -0.937 0.074 RESID 155 (I): 2.599 -0.031 0.165 0.712 -0.830 -0.534 RESID 156 (E): 1.831 0.014 0.132 1.231 0.622 0.437 RESID 157 (P): ----- -0.254 1.292 2.189 -0.323 ----- RESID 158 (E): -1.376 0.044 0.585 1.255 -0.426 -0.101 RESID 159 (V): -1.881 0.722 0.442 0.272 0.096 0.166 RESID 160 (V): -2.933 0.488 -0.436 -1.357 -0.710 0.192 RESID 161 (Q): 3.022 0.369 0.486 -0.016 3.207 0.265 RESID 162 (W): 0.371 -0.130 -0.031 2.956 0.378 0.256 RESID 163 (K): 0.011 -0.354 1.017 0.130 -0.704 0.028 RESID 164 (L): 0.532 -0.274 0.223 1.730 -1.826 -0.651 RESID 165 (K): 1.276 -0.487 0.374 1.017 -1.499 -0.161 RESID 166 (P): ----- -0.285 -1.294 1.221 0.712 ----- RESID 167 (G): -1.476 ----- -0.436 0.706 ----- -0.927 RESID 168 (V): -8.598 0.414 1.532 -1.419 3.059 -0.433 RESID 169 (V): 2.374 0.630 1.344 0.984 -0.730 0.654 RESID 170 (S): 1.218 0.108 -0.446 1.559 -0.352 0.203 RESID 171 (T): -0.219 0.221 0.948 -0.184 0.395 -0.087 RESID 172 (M): 3.873 -0.563 0.153 1.912 0.284 -0.470 RESID 173 (S): -1.751 0.005 1.989 -0.367 0.316 -0.048 RESID 174 (A): -1.532 0.218 -0.701 0.828 0.917 -0.260 RESID 175 (Q): -6.443 0.175 -0.675 0.311 0.436 -0.779 RESID 176 (A): -1.929 0.039 -0.287 0.286 1.778 -0.105 RESID 177 (R): -0.423 1.222 1.633 -0.987 1.760 -0.213 RESID 178 (Y): -3.281 -0.059 -1.094 3.475 -2.280 -0.049 RESID 179 (T): 0.545 -0.784 -2.280 1.864 1.691 -0.466 RESID 180 (D): -1.917 -0.242 -0.951 -2.801 0.537 -0.467 RESID 181 (P): ----- -0.009 1.267 -0.001 0.217 ----- RESID 182 (N): 4.142 0.061 1.322 1.432 1.004 0.447 RESID 183 (T): 0.463 0.296 1.289 -0.945 1.679 0.035 RESID 184 (R): -1.240 -0.227 ----- ----- ----- -0.112 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 149 Average Difference: 0.499 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 167 Average Difference: 0.022 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 157 Average Difference: -0.024 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 157 Average Difference: -0.401 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 145 Average Difference: -0.281 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 149 Average Difference: 0.067 +/- 0.479 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 119.944 0.506 RESID 16 (R): HA 4.257 4.257 4.344 -0.087 RESID 16 (R): C 176.490 176.490 177.129 -0.639 RESID 16 (R): CA 56.460 56.460 56.144 0.316 RESID 16 (R): CB 30.980 30.980 30.981 -0.001 RESID 16 (R): H 8.246 8.246 8.409 -0.163 RESID 17 (E): N 121.190 121.190 120.712 0.478 RESID 17 (E): HA 4.178 4.178 4.202 -0.024 RESID 17 (E): C 176.230 176.230 176.665 -0.435 RESID 17 (E): CA 57.270 57.270 57.187 0.083 RESID 17 (E): CB 30.180 30.180 30.102 0.078 RESID 17 (E): H 8.598 8.598 8.558 0.040 RESID 18 (N): N 119.050 119.050 118.006 1.044 RESID 18 (N): HA 4.613 4.613 4.761 -0.148 RESID 18 (N): C 174.970 174.970 173.652 1.318 RESID 18 (N): CA 53.410 53.410 52.788 0.622 RESID 18 (N): CB 39.000 39.000 38.254 0.746 RESID 18 (N): H 8.347 8.347 8.154 0.193 RESID 19 (L): N 122.080 122.080 126.547 -4.467 RESID 19 (L): HA 4.180 4.180 4.546 -0.366 RESID 19 (L): C 176.930 176.930 175.699 1.231 RESID 19 (L): CA 55.570 55.570 55.599 -0.029 RESID 19 (L): CB 42.620 42.620 43.154 -0.534 RESID 19 (L): H 8.022 8.022 8.369 -0.347 RESID 20 (Y): N 119.750 119.750 125.334 -5.584 RESID 20 (Y): HA 4.490 4.490 4.113 0.377 RESID 20 (Y): C 175.560 175.560 173.798 1.762 RESID 20 (Y): CA 57.950 57.950 58.408 -0.458 RESID 20 (Y): CB 38.850 38.850 37.939 0.911 RESID 20 (Y): H 8.005 8.005 8.269 -0.264 RESID 21 (F): N 121.300 121.300 123.838 -2.538 RESID 21 (F): HA 4.537 4.537 4.262 0.275 RESID 21 (F): C 175.350 175.350 176.307 -0.957 RESID 21 (F): CA 58.210 58.210 58.438 -0.228 RESID 21 (F): CB 39.940 39.940 38.920 1.020 RESID 21 (F): H 8.118 8.118 8.157 -0.039 RESID 22 (Q): N 122.100 122.100 122.938 -0.838 RESID 22 (Q): HA 4.257 4.257 4.233 0.024 RESID 22 (Q): C 175.760 175.760 176.432 -0.672 RESID 22 (Q): CA 56.020 56.020 55.744 0.276 RESID 22 (Q): CB 29.750 29.750 29.302 0.448 RESID 22 (Q): H 8.202 8.202 8.642 -0.440 RESID 23 (G): N 108.260 108.260 105.673 2.587 RESID 23 (G): C 173.340 173.340 174.369 -1.029 RESID 23 (G): CA 45.340 45.340 44.572 0.768 RESID 23 (G): H 7.529 7.529 7.941 -0.412 RESID 26 (L): HA 4.882 4.882 5.177 -0.295 RESID 26 (L): C 175.590 175.590 175.094 0.496 RESID 26 (L): CA 55.430 55.430 54.344 1.086 RESID 26 (L): CB 46.040 46.040 45.845 0.195 RESID 27 (R): N 127.470 127.470 120.459 7.011 RESID 27 (R): HA 5.102 5.102 5.299 -0.197 RESID 27 (R): C 173.540 173.540 173.681 -0.141 RESID 27 (R): CA 55.200 55.200 53.442 1.758 RESID 27 (R): CB 34.210 34.210 33.973 0.237 RESID 27 (R): H 9.050 9.050 9.235 -0.185 RESID 28 (V): N 126.200 126.200 124.141 2.059 RESID 28 (V): HA 5.181 5.181 4.828 0.353 RESID 28 (V): C 175.070 175.070 174.299 0.771 RESID 28 (V): CA 60.420 60.420 61.592 -1.172 RESID 28 (V): CB 34.950 34.950 33.333 1.617 RESID 28 (V): H 9.256 9.256 8.979 0.277 RESID 29 (R): N 125.660 125.660 128.672 -3.012 RESID 29 (R): HA 5.261 5.261 5.411 -0.150 RESID 29 (R): C 174.450 174.450 174.176 0.274 RESID 29 (R): CA 54.090 54.090 53.881 0.209 RESID 29 (R): CB 34.140 34.140 33.462 0.678 RESID 29 (R): H 8.896 8.896 9.333 -0.437 RESID 30 (A): N 126.340 126.340 130.713 -4.373 RESID 30 (A): HA 5.469 5.469 5.300 0.169 RESID 30 (A): C 175.320 175.320 175.293 0.027 RESID 30 (A): CA 50.510 50.510 50.100 0.410 RESID 30 (A): CB 22.710 22.710 21.761 0.949 RESID 30 (A): H 8.904 8.904 9.307 -0.403 RESID 31 (S): N 119.770 119.770 119.895 -0.125 RESID 31 (S): HA 5.623 5.623 5.824 -0.201 RESID 31 (S): C 173.740 173.740 173.272 0.468 RESID 31 (S): CA 56.240 56.240 56.144 0.097 RESID 31 (S): CB 64.840 64.840 64.945 -0.105 RESID 31 (S): H 8.985 8.985 9.189 -0.204 RESID 32 (I): N 121.310 121.310 124.039 -2.729 RESID 32 (I): HA 5.247 5.247 4.726 0.521 RESID 32 (I): C 174.970 174.970 174.057 0.913 RESID 32 (I): CA 59.510 59.510 59.510 0.000 RESID 32 (I): CB 41.850 41.850 41.871 -0.021 RESID 32 (I): H 8.936 8.936 9.358 -0.422 RESID 33 (T): N 122.930 122.930 122.777 0.153 RESID 33 (T): HA 4.881 4.881 5.315 -0.434 RESID 33 (T): C 172.590 172.590 173.054 -0.464 RESID 33 (T): CA 61.930 61.930 61.877 0.053 RESID 33 (T): CB 71.130 71.130 70.411 0.719 RESID 33 (T): H 9.679 9.679 9.134 0.545 RESID 34 (I): N 128.720 128.720 129.262 -0.542 RESID 34 (I): HA 4.615 4.615 4.926 -0.311 RESID 34 (I): C 175.170 175.170 174.141 1.029 RESID 34 (I): CA 60.680 60.680 58.995 1.685 RESID 34 (I): CB 40.430 40.430 40.222 0.208 RESID 34 (I): H 8.644 8.644 9.117 -0.473 RESID 35 (S): N 125.340 125.340 125.731 -0.391 RESID 35 (S): HA 4.897 4.897 4.870 0.027 RESID 35 (S): C 173.700 173.700 173.852 -0.152 RESID 35 (S): CA 56.370 56.370 57.375 -1.005 RESID 35 (S): CB 64.510 64.510 62.877 1.633 RESID 35 (S): H 9.413 9.413 9.129 0.284 RESID 36 (P): C 175.420 175.420 176.985 -1.565 RESID 36 (P): CA 64.680 64.680 64.535 0.145 RESID 36 (P): CB 31.770 31.770 31.704 0.066 RESID 37 (D): N 114.040 114.040 117.930 -3.890 RESID 37 (D): HA 4.642 4.642 4.554 0.088 RESID 37 (D): C 173.770 173.770 176.203 -2.433 RESID 37 (D): CA 53.490 53.490 54.160 -0.670 RESID 37 (D): CB 40.490 40.490 40.870 -0.380 RESID 37 (D): H 7.679 7.679 8.070 -0.391 RESID 38 (D): N 116.030 116.030 115.729 0.301 RESID 38 (D): HA 3.969 3.969 4.210 -0.241 RESID 38 (D): C 172.640 172.640 174.101 -1.461 RESID 38 (D): CA 55.550 55.550 55.214 0.336 RESID 38 (D): CB 36.360 36.360 39.633 -3.273 RESID 38 (D): H 8.368 8.368 8.103 0.265 RESID 39 (L): N 113.820 113.820 119.507 -5.687 RESID 39 (L): HA 5.232 5.232 5.479 -0.247 RESID 39 (L): C 177.910 177.910 174.755 3.155 RESID 39 (L): CA 52.750 52.750 53.671 -0.921 RESID 39 (L): CB 45.250 45.250 44.163 1.087 RESID 39 (L): H 7.086 7.086 7.346 -0.260 RESID 40 (V): N 122.460 122.460 128.212 -5.752 RESID 40 (V): HA 5.035 5.035 4.780 0.255 RESID 40 (V): C 175.160 175.160 174.866 0.294 RESID 40 (V): CA 62.090 62.090 61.169 0.921 RESID 40 (V): CB 34.410 34.410 33.357 1.053 RESID 40 (V): H 10.020 10.020 9.315 0.705 RESID 41 (S): N 121.400 121.400 120.906 0.494 RESID 41 (S): HA 5.077 5.077 5.071 0.006 RESID 41 (S): C 171.710 171.710 173.155 -1.445 RESID 41 (S): CA 56.500 56.500 56.704 -0.204 RESID 41 (S): CB 66.850 66.850 65.796 1.054 RESID 41 (S): H 8.858 8.858 9.105 -0.247 RESID 42 (G): N 108.790 108.790 108.229 0.561 RESID 42 (G): C 170.990 170.990 171.157 -0.167 RESID 42 (G): CA 47.100 47.100 44.578 2.522 RESID 42 (G): H 7.738 7.738 7.936 -0.198 RESID 43 (E): N 117.740 117.740 117.747 -0.007 RESID 43 (E): HA 5.418 5.418 5.294 0.124 RESID 43 (E): C 175.080 175.080 174.766 0.314 RESID 43 (E): CA 54.470 54.470 54.863 -0.393 RESID 43 (E): CB 34.550 34.550 33.704 0.846 RESID 43 (E): H 8.506 8.506 8.919 -0.413 RESID 44 (I): N 122.500 122.500 123.667 -1.167 RESID 44 (I): HA 5.020 5.020 4.699 0.321 RESID 44 (I): C 174.100 174.100 174.399 -0.299 RESID 44 (I): CA 59.930 59.930 60.268 -0.338 RESID 44 (I): CB 43.270 43.270 40.502 2.768 RESID 44 (I): H 9.355 9.355 9.198 0.157 RESID 45 (I): N 126.970 126.970 128.981 -2.011 RESID 45 (I): HA 4.211 4.211 4.515 -0.304 RESID 45 (I): C 173.920 173.920 173.831 0.089 RESID 45 (I): CA 60.690 60.690 59.516 1.174 RESID 45 (I): CB 41.580 41.580 39.713 1.867 RESID 45 (I): H 9.053 9.053 9.127 -0.074 RESID 46 (A): N 128.540 128.540 130.889 -2.349 RESID 46 (A): HA 4.950 4.950 5.240 -0.290 RESID 46 (A): C 173.270 173.270 175.274 -2.004 RESID 46 (A): CA 50.840 50.840 49.772 1.068 RESID 46 (A): CB 21.020 21.020 20.884 0.137 RESID 46 (A): H 8.611 8.611 9.222 -0.611 RESID 47 (A): N 124.920 124.920 126.795 -1.875 RESID 47 (A): HA 5.210 5.210 4.785 0.425 RESID 47 (A): C 173.720 173.720 175.070 -1.350 RESID 47 (A): CA 51.160 51.160 50.476 0.684 RESID 47 (A): CB 24.340 24.340 21.737 2.603 RESID 47 (A): H 9.068 9.068 9.074 -0.006 RESID 48 (A): N 120.770 120.770 126.911 -6.141 RESID 48 (A): HA 5.609 5.609 4.895 0.714 RESID 48 (A): C 173.850 173.850 176.134 -2.284 RESID 48 (A): CA 51.160 51.160 49.984 1.176 RESID 48 (A): CB 23.920 23.920 22.562 1.358 RESID 48 (A): H 9.460 9.460 8.679 0.781 RESID 53 (S): C 174.960 174.960 175.420 -0.460 RESID 53 (S): CA 61.450 61.450 60.920 0.530 RESID 53 (S): CB 63.490 63.490 63.304 0.186 RESID 54 (K): N 120.010 120.010 115.137 4.873 RESID 54 (K): HA 4.434 4.434 4.492 -0.058 RESID 54 (K): C 176.020 176.020 175.931 0.089 RESID 54 (K): CA 55.670 55.670 56.291 -0.621 RESID 54 (K): CB 32.790 32.790 33.201 -0.411 RESID 54 (K): H 8.065 8.065 8.029 0.036 RESID 55 (D): N 121.500 121.500 122.490 -0.990 RESID 55 (D): HA 4.570 4.570 4.871 -0.301 RESID 55 (D): C 176.210 176.210 175.416 0.794 RESID 55 (D): CA 54.590 54.590 54.016 0.574 RESID 55 (D): CB 42.120 42.120 40.727 1.393 RESID 55 (D): H 7.342 7.342 7.704 -0.362 RESID 56 (T): N 115.620 115.620 117.559 -1.939 RESID 56 (T): HA 4.351 4.351 4.358 -0.007 RESID 56 (T): C 175.850 175.850 174.262 1.588 RESID 56 (T): CA 61.770 61.770 62.222 -0.452 RESID 56 (T): CB 69.370 69.370 69.571 -0.201 RESID 56 (T): H 8.279 8.279 7.887 0.392 RESID 57 (G): N 109.740 109.740 110.587 -0.847 RESID 57 (G): C 171.580 171.580 171.988 -0.408 RESID 57 (G): CA 45.570 45.570 44.950 0.620 RESID 57 (G): H 8.392 8.392 7.833 0.559 RESID 58 (P): HA 4.242 4.242 4.431 -0.189 RESID 58 (P): C 175.250 175.250 175.934 -0.684 RESID 58 (P): CA 63.580 63.580 63.381 0.199 RESID 58 (P): CB 32.650 32.650 32.457 0.193 RESID 59 (A): N 125.720 125.720 126.702 -0.982 RESID 59 (A): HA 4.551 4.551 4.621 -0.070 RESID 59 (A): C 177.290 177.290 177.101 0.189 RESID 59 (A): CA 50.910 50.910 50.787 0.123 RESID 59 (A): CB 21.770 21.770 20.738 1.032 RESID 59 (A): H 8.519 8.519 8.131 0.388 RESID 60 (L): N 121.740 121.740 121.040 0.700 RESID 60 (L): HA 4.784 4.784 4.471 0.313 RESID 60 (L): C 175.420 175.420 176.448 -1.028 RESID 60 (L): CA 53.280 53.280 54.359 -1.079 RESID 60 (L): CB 42.590 42.590 42.815 -0.225 RESID 60 (L): H 8.363 8.363 8.265 0.098 RESID 61 (D): N 117.480 117.480 124.532 -7.052 RESID 61 (D): HA 4.559 4.559 4.760 -0.201 RESID 61 (D): C 177.190 177.190 175.452 1.738 RESID 61 (D): CA 53.890 53.890 54.008 -0.118 RESID 61 (D): CB 41.170 41.170 40.984 0.186 RESID 61 (D): H 7.758 7.758 8.627 -0.869 RESID 62 (G): N 109.820 109.820 109.365 0.455 RESID 62 (G): C 173.360 173.360 172.926 0.434 RESID 62 (G): CA 45.130 45.130 44.757 0.373 RESID 62 (G): H 8.656 8.656 7.989 0.667 RESID 63 (D): N 121.160 121.160 125.214 -4.054 RESID 63 (D): HA 4.502 4.502 4.699 -0.197 RESID 63 (D): C 176.020 176.020 175.178 0.842 RESID 63 (D): CA 55.100 55.100 53.691 1.409 RESID 63 (D): CB 41.720 41.720 41.396 0.324 RESID 63 (D): H 8.099 8.099 8.418 -0.319 RESID 64 (V): N 114.530 114.530 120.872 -6.342 RESID 64 (V): HA 4.441 4.441 4.442 -0.001 RESID 64 (V): C 175.410 175.410 174.220 1.190 RESID 64 (V): CA 57.510 57.510 58.052 -0.542 RESID 64 (V): CB 33.800 33.800 32.974 0.826 RESID 64 (V): H 7.721 7.721 7.631 0.090 RESID 65 (P): HA 4.475 4.475 4.450 0.025 RESID 66 (F): N 113.770 113.770 114.764 -0.994 RESID 66 (F): HA 5.285 5.285 4.996 0.289 RESID 66 (F): H 5.717 5.717 7.361 -1.644 RESID 67 (S): N 116.550 116.550 117.799 -1.249 RESID 67 (S): HA 4.037 4.037 3.990 0.047 RESID 67 (S): C 175.300 175.300 176.217 -0.917 RESID 67 (S): CA 63.030 63.030 61.280 1.750 RESID 67 (S): H 7.521 7.521 7.872 -0.351 RESID 68 (Q): N 120.360 120.360 119.241 1.119 RESID 68 (Q): HA 4.421 4.421 4.283 0.138 RESID 68 (Q): C 177.110 177.110 176.789 0.321 RESID 68 (Q): CA 58.130 58.130 57.803 0.327 RESID 68 (Q): CB 27.340 27.340 28.109 -0.769 RESID 68 (Q): H 9.197 9.197 8.482 0.715 RESID 69 (K): N 118.620 118.620 117.338 1.282 RESID 69 (K): HA 4.598 4.598 4.472 0.126 RESID 69 (K): C 175.180 175.180 175.136 0.044 RESID 69 (K): CA 57.480 57.480 55.988 1.492 RESID 69 (K): CB 34.170 34.170 33.842 0.328 RESID 69 (K): H 8.465 8.465 8.144 0.321 RESID 70 (V): N 117.230 117.230 119.453 -2.223 RESID 70 (V): HA 4.979 4.979 4.687 0.292 RESID 70 (V): C 173.500 173.500 174.057 -0.557 RESID 70 (V): CA 60.820 60.820 59.805 1.015 RESID 70 (V): CB 35.320 35.320 33.526 1.794 RESID 70 (V): H 7.585 7.585 7.671 -0.086 RESID 71 (A): N 129.280 129.280 132.919 -3.639 RESID 71 (A): HA 4.936 4.936 4.792 0.144 RESID 71 (A): C 177.020 177.020 176.223 0.797 RESID 71 (A): CA 51.320 51.320 50.732 0.588 RESID 71 (A): CB 21.190 21.190 19.521 1.669 RESID 71 (A): H 9.009 9.009 9.244 -0.235 RESID 72 (V): N 127.330 127.330 126.561 0.769 RESID 72 (V): HA 5.163 5.163 5.120 0.043 RESID 72 (V): C 175.860 175.860 175.948 -0.088 RESID 72 (V): CA 61.880 61.880 61.886 -0.006 RESID 72 (V): CB 33.630 33.630 33.041 0.590 RESID 72 (V): H 9.082 9.082 8.446 0.636 RESID 73 (S): N 122.040 122.040 122.043 -0.003 RESID 73 (S): HA 4.951 4.951 4.849 0.102 RESID 73 (S): C 173.460 173.460 172.622 0.838 RESID 73 (S): CA 57.220 57.220 56.946 0.274 RESID 73 (S): CB 66.700 66.700 66.689 0.011 RESID 73 (S): H 9.520 9.520 9.258 0.262 RESID 74 (N): N 119.030 119.030 118.494 0.536 RESID 74 (N): HA 5.005 5.005 4.825 0.180 RESID 74 (N): C 174.040 174.040 173.974 0.066 RESID 74 (N): CA 54.590 54.590 53.181 1.409 RESID 74 (N): CB 39.580 39.580 40.098 -0.518 RESID 74 (N): H 8.713 8.713 8.516 0.197 RESID 75 (Y): N 124.580 124.580 121.495 3.085 RESID 75 (Y): HA 4.582 4.582 4.667 -0.085 RESID 75 (Y): C 173.570 173.570 173.582 -0.012 RESID 75 (Y): CA 57.480 57.480 57.837 -0.357 RESID 75 (Y): CB 42.490 42.490 40.916 1.574 RESID 75 (Y): H 8.409 8.409 9.147 -0.738 RESID 76 (D): N 128.860 128.860 126.961 1.899 RESID 76 (D): HA 5.093 5.093 5.360 -0.267 RESID 76 (D): C 174.750 174.750 174.621 0.129 RESID 76 (D): CA 53.420 53.420 52.682 0.738 RESID 76 (D): CB 41.880 41.880 42.303 -0.423 RESID 76 (D): H 8.057 8.057 8.238 -0.181 RESID 77 (S): N 117.800 117.800 118.132 -0.332 RESID 77 (S): HA 4.373 4.373 4.471 -0.098 RESID 77 (S): C 174.680 174.680 173.581 1.099 RESID 77 (S): CA 58.980 58.980 57.653 1.327 RESID 77 (S): CB 65.220 65.220 65.630 -0.410 RESID 77 (S): H 7.594 7.594 8.077 -0.483 RESID 78 (D): N 123.410 123.410 120.220 3.190 RESID 78 (D): HA 4.347 4.347 4.436 -0.089 RESID 78 (D): C 174.720 174.720 176.346 -1.626 RESID 78 (D): CA 55.970 55.970 55.696 0.274 RESID 78 (D): CB 40.190 40.190 40.236 -0.046 RESID 78 (D): H 9.089 9.089 9.029 0.060 RESID 79 (G): N 105.240 105.240 103.568 1.672 RESID 79 (G): C 173.930 173.930 173.540 0.390 RESID 79 (G): CA 45.420 45.420 44.908 0.512 RESID 79 (G): H 8.631 8.631 8.243 0.388 RESID 80 (Y): N 118.850 118.850 119.950 -1.100 RESID 80 (Y): HA 4.408 4.408 4.599 -0.191 RESID 80 (Y): C 175.200 175.200 174.733 0.467 RESID 80 (Y): CA 58.260 58.260 58.441 -0.181 RESID 80 (Y): CB 40.730 40.730 41.315 -0.585 RESID 80 (Y): H 8.228 8.228 7.716 0.512 RESID 81 (V): N 114.830 114.830 114.592 0.238 RESID 81 (V): HA 5.346 5.346 5.520 -0.174 RESID 81 (V): C 175.580 175.580 175.216 0.364 RESID 81 (V): CA 59.310 59.310 59.319 -0.009 RESID 81 (V): CB 35.590 35.590 34.823 0.767 RESID 81 (V): H 9.058 9.058 8.780 0.278 RESID 82 (G): N 110.680 110.680 112.934 -2.254 RESID 82 (G): C 174.230 174.230 172.589 1.641 RESID 82 (G): CA 46.930 46.930 45.623 1.307 RESID 82 (G): H 8.439 8.439 9.282 -0.843 RESID 83 (S): N 122.560 122.560 115.021 7.539 RESID 83 (S): HA 5.473 5.473 5.355 0.118 RESID 83 (S): C 169.920 169.920 172.652 -2.732 RESID 83 (S): CA 58.130 58.130 56.886 1.244 RESID 83 (S): CB 67.720 67.720 67.146 0.574 RESID 83 (S): H 9.289 9.289 8.796 0.493 RESID 84 (Q): N 121.660 121.660 117.057 4.603 RESID 84 (Q): HA 5.439 5.439 5.604 -0.165 RESID 84 (Q): C 173.290 173.290 173.936 -0.646 RESID 84 (Q): CA 53.350 53.350 53.956 -0.606 RESID 84 (Q): CB 32.750 32.750 33.336 -0.586 RESID 84 (Q): H 9.227 9.227 9.245 -0.018 RESID 85 (A): N 125.650 125.650 126.265 -0.615 RESID 85 (A): HA 5.647 5.647 5.112 0.535 RESID 85 (A): C 175.950 175.950 175.358 0.592 RESID 85 (A): CA 50.070 50.070 50.541 -0.471 RESID 85 (A): CB 23.150 23.150 21.336 1.814 RESID 85 (A): H 9.565 9.565 9.207 0.358 RESID 86 (V): N 120.460 120.460 126.491 -6.031 RESID 86 (V): HA 4.892 4.892 4.782 0.110 RESID 86 (V): C 175.330 175.330 174.832 0.498 RESID 86 (V): CA 61.020 61.020 61.041 -0.021 RESID 86 (V): CB 34.580 34.580 32.794 1.786 RESID 86 (V): H 8.831 8.831 9.143 -0.312 RESID 87 (F): N 122.820 122.820 125.995 -3.175 RESID 87 (F): HA 6.118 6.118 5.886 0.232 RESID 87 (F): C 174.680 174.680 174.301 0.379 RESID 87 (F): CA 54.270 54.270 54.662 -0.392 RESID 87 (F): CB 42.700 42.700 42.605 0.095 RESID 87 (F): H 8.367 8.367 8.828 -0.461 RESID 88 (S): N 114.380 114.380 116.165 -1.785 RESID 88 (S): HA 4.943 4.943 4.673 0.270 RESID 88 (S): C 172.100 172.100 173.770 -1.670 RESID 88 (S): CA 57.410 57.410 56.931 0.479 RESID 88 (S): CB 66.090 66.090 66.533 -0.443 RESID 88 (S): H 8.317 8.317 8.711 -0.394 RESID 89 (D): N 120.080 120.080 118.389 1.691 RESID 89 (D): HA 4.026 4.026 4.346 -0.320 RESID 89 (D): C 175.650 175.650 175.710 -0.060 RESID 89 (D): CA 56.040 56.040 55.812 0.229 RESID 89 (D): CB 38.980 38.980 39.981 -1.001 RESID 89 (D): H 8.373 8.373 8.534 -0.161 RESID 90 (L): N 120.920 120.920 117.169 3.751 RESID 90 (L): HA 4.327 4.327 4.697 -0.370 RESID 90 (L): C 177.990 177.990 177.072 0.918 RESID 90 (L): CA 55.910 55.910 53.995 1.915 RESID 90 (L): CB 42.610 42.610 44.106 -1.496 RESID 90 (L): H 9.440 9.440 8.093 1.347 RESID 91 (T): N 110.970 110.970 113.967 -2.997 RESID 91 (T): HA 4.652 4.652 5.327 -0.675 RESID 91 (T): C 176.640 176.640 176.517 0.123 RESID 91 (T): CA 60.620 60.620 58.439 2.181 RESID 91 (T): CB 70.760 70.760 70.973 -0.213 RESID 91 (T): H 8.745 8.745 8.518 0.227 RESID 92 (F): N 119.220 119.220 123.915 -4.695 RESID 92 (F): HA 4.320 4.320 4.033 0.287 RESID 92 (F): C 178.830 178.830 176.444 2.386 RESID 92 (F): CA 58.200 58.200 61.977 -3.777 RESID 92 (F): CB 36.020 36.020 39.163 -3.143 RESID 92 (F): H 9.378 9.378 9.281 0.097 RESID 93 (A): N 118.700 118.700 119.498 -0.798 RESID 93 (A): HA 4.234 4.234 3.914 0.320 RESID 93 (A): C 179.900 179.900 178.577 1.323 RESID 93 (A): CA 54.270 54.270 54.467 -0.197 RESID 93 (A): CB 19.170 19.170 18.363 0.807 RESID 93 (A): H 8.036 8.036 8.497 -0.461 RESID 94 (E): N 118.280 118.280 117.267 1.013 RESID 94 (E): HA 3.966 3.966 3.947 0.019 RESID 94 (E): C 177.370 177.370 178.068 -0.698 RESID 94 (E): CA 58.000 58.000 57.213 0.787 RESID 94 (E): CB 30.250 30.250 29.250 1.000 RESID 94 (E): H 7.455 7.455 7.659 -0.204 RESID 95 (L): N 117.740 117.740 121.603 -3.863 RESID 95 (L): HA 3.840 3.840 4.037 -0.197 RESID 95 (L): C 177.290 177.290 175.414 1.876 RESID 95 (L): CA 59.900 59.900 59.630 0.270 RESID 95 (L): H 7.121 7.121 7.196 -0.075 RESID 96 (P): C 179.870 179.870 179.062 0.808 RESID 96 (P): CA 65.800 65.800 65.398 0.402 RESID 96 (P): CB 31.600 31.600 31.228 0.372 RESID 97 (Q): N 114.090 114.090 117.288 -3.198 RESID 97 (Q): HA 4.187 4.187 4.068 0.119 RESID 97 (Q): C 177.900 177.900 178.784 -0.884 RESID 97 (Q): CA 57.670 57.670 58.840 -1.171 RESID 97 (Q): CB 29.000 29.000 28.625 0.375 RESID 97 (Q): H 7.787 7.787 7.779 0.009 RESID 98 (L): N 119.820 119.820 115.587 4.233 RESID 98 (L): HA 3.915 3.915 4.400 -0.485 RESID 98 (L): C 178.030 178.030 177.635 0.395 RESID 98 (L): CA 57.670 57.670 57.290 0.380 RESID 98 (L): CB 42.440 42.440 40.968 1.472 RESID 98 (L): H 8.086 8.086 8.156 -0.070 RESID 99 (A): N 118.210 118.210 122.927 -4.717 RESID 99 (A): HA 3.807 3.807 3.989 -0.182 RESID 99 (A): C 177.090 177.090 179.557 -2.467 RESID 99 (A): CA 54.730 54.730 54.878 -0.148 RESID 99 (A): CB 18.400 18.400 17.959 0.442 RESID 99 (A): H 7.349 7.349 7.680 -0.331 RESID 100 (N): N 112.410 112.410 118.061 -5.651 RESID 100 (N): HA 4.374 4.374 4.374 0.000 RESID 100 (N): C 176.240 176.240 177.341 -1.101 RESID 100 (N): CA 54.270 54.270 55.939 -1.669 RESID 100 (N): CB 38.620 38.620 37.918 0.702 RESID 100 (N): H 7.443 7.443 7.661 -0.218 RESID 101 (M): N 115.650 115.650 120.196 -4.546 RESID 101 (M): HA 3.738 3.738 4.002 -0.264 RESID 101 (M): C 176.070 176.070 178.447 -2.377 RESID 101 (M): CA 59.510 59.510 59.332 0.178 RESID 101 (M): CB 35.170 35.170 32.626 2.544 RESID 101 (M): H 7.733 7.733 7.489 0.244 RESID 102 (N): N 114.600 114.600 117.443 -2.843 RESID 102 (N): HA 4.832 4.832 4.403 0.429 RESID 102 (N): C 174.870 174.870 177.913 -3.043 RESID 102 (N): CA 53.610 53.610 56.233 -2.623 RESID 102 (N): CB 42.930 42.930 38.389 4.542 RESID 102 (N): H 7.189 7.189 8.348 -1.159 RESID 103 (S): C 175.690 175.690 175.976 -0.286 RESID 103 (S): CA 61.540 61.540 62.167 -0.627 RESID 103 (S): CB 63.350 63.350 62.927 0.423 RESID 104 (D): N 121.490 121.490 121.072 0.418 RESID 104 (D): HA 4.750 4.750 4.569 0.181 RESID 104 (D): C 176.290 176.290 176.707 -0.417 RESID 104 (D): CA 56.560 56.560 55.727 0.833 RESID 104 (D): CB 41.330 41.330 40.849 0.481 RESID 104 (D): H 8.761 8.761 7.855 0.906 RESID 105 (A): N 121.330 121.330 119.731 1.599 RESID 105 (A): HA 4.352 4.352 4.272 0.080 RESID 105 (A): C 175.950 175.950 177.428 -1.478 RESID 105 (A): CA 51.970 51.970 52.957 -0.987 RESID 105 (A): CB 18.890 18.890 20.110 -1.220 RESID 105 (A): H 7.847 7.847 7.655 0.192 RESID 106 (A): N 120.580 120.580 121.203 -0.623 RESID 106 (A): HA 4.117 4.117 4.613 -0.496 RESID 106 (A): C 178.440 178.440 178.173 0.267 RESID 106 (A): CA 54.460 54.460 52.036 2.424 RESID 106 (A): CB 19.200 19.200 20.542 -1.342 RESID 106 (A): H 7.183 7.183 7.433 -0.250 RESID 107 (G): N 106.130 106.130 107.211 -1.081 RESID 107 (G): C 174.310 174.310 173.358 0.952 RESID 107 (G): CA 45.750 45.750 45.319 0.431 RESID 107 (G): H 8.554 8.554 8.551 0.003 RESID 108 (V): N 121.330 121.330 112.251 9.079 RESID 108 (V): HA 4.525 4.525 4.540 -0.015 RESID 108 (V): C 174.360 174.360 173.534 0.826 RESID 108 (V): CA 61.740 61.740 58.688 3.052 RESID 108 (V): CB 32.950 32.950 34.552 -1.602 RESID 108 (V): H 7.806 7.806 7.156 0.650 RESID 109 (N): N 124.120 124.120 118.212 5.908 RESID 109 (N): HA 4.991 4.991 5.066 -0.075 RESID 109 (N): C 172.880 172.880 173.834 -0.954 RESID 109 (N): CA 52.830 52.830 52.211 0.620 RESID 109 (N): CB 42.690 42.690 42.349 0.341 RESID 109 (N): H 8.617 8.617 8.416 0.201 RESID 110 (L): N 124.250 124.250 122.937 1.313 RESID 110 (L): HA 4.768 4.768 4.468 0.300 RESID 110 (L): C 173.470 173.470 175.161 -1.691 RESID 110 (L): CA 54.990 54.990 54.470 0.520 RESID 110 (L): CB 45.600 45.600 44.557 1.043 RESID 110 (L): H 7.885 7.885 8.502 -0.617 RESID 111 (S): N 116.380 116.380 116.900 -0.520 RESID 111 (S): HA 4.711 4.711 4.915 -0.204 RESID 111 (S): C 172.350 172.350 171.835 0.515 RESID 111 (S): CA 56.890 56.890 57.140 -0.250 RESID 111 (S): CB 66.410 66.410 65.323 1.087 RESID 111 (S): H 8.681 8.681 8.640 0.041 RESID 112 (L): N 125.080 125.080 120.311 4.769 RESID 112 (L): HA 5.078 5.078 5.433 -0.355 RESID 112 (L): C 174.950 174.950 174.711 0.239 RESID 112 (L): CA 53.480 53.480 53.853 -0.373 RESID 112 (L): CB 46.060 46.060 45.291 0.770 RESID 112 (L): H 8.482 8.482 8.357 0.125 RESID 113 (R): N 119.310 119.310 119.712 -0.402 RESID 113 (R): HA 4.835 4.835 4.962 -0.127 RESID 113 (R): C 173.170 173.170 174.440 -1.270 RESID 113 (R): CA 54.530 54.530 54.449 0.081 RESID 113 (R): CB 34.090 34.090 35.072 -0.982 RESID 113 (R): H 8.471 8.471 9.125 -0.654 RESID 114 (R): N 122.950 122.950 121.265 1.685 RESID 114 (R): HA 5.274 5.274 4.668 0.606 RESID 114 (R): C 175.810 175.810 175.926 -0.116 RESID 114 (R): CA 54.660 54.660 56.048 -1.389 RESID 114 (R): CB 32.870 32.870 31.097 1.773 RESID 114 (R): H 8.976 8.976 8.710 0.266 RESID 115 (N): N 126.960 126.960 123.759 3.201 RESID 115 (N): HA 4.912 4.912 4.883 0.029 RESID 115 (N): C 175.230 175.230 175.015 0.215 RESID 115 (N): CA 51.910 51.910 51.662 0.248 RESID 115 (N): CB 39.970 39.970 39.311 0.659 RESID 115 (N): H 9.446 9.446 8.950 0.496 RESID 116 (G): N 116.850 116.850 115.454 1.396 RESID 116 (G): H 9.171 9.171 8.670 0.501 RESID 117 (N): N 125.360 125.360 122.040 3.320 RESID 117 (N): HA 4.425 4.425 4.884 -0.459 RESID 117 (N): C 172.050 172.050 173.720 -1.670 RESID 117 (N): CA 53.090 53.090 51.971 1.119 RESID 117 (N): CB 38.690 38.690 39.800 -1.110 RESID 117 (N): H 8.802 8.802 8.196 0.606 RESID 118 (I): N 118.420 118.420 116.034 2.386 RESID 118 (I): HA 4.613 4.613 4.693 -0.080 RESID 118 (I): C 174.560 174.560 173.586 0.974 RESID 118 (I): CA 60.160 60.160 59.660 0.500 RESID 118 (I): CB 40.180 40.180 40.730 -0.550 RESID 118 (I): H 7.661 7.661 7.881 -0.220 RESID 119 (V): N 127.270 127.270 123.834 3.436 RESID 119 (V): HA 4.778 4.778 4.855 -0.077 RESID 119 (V): C 174.400 174.400 175.393 -0.993 RESID 119 (V): CA 62.130 62.130 61.148 0.982 RESID 119 (V): CB 34.290 34.290 33.758 0.532 RESID 119 (V): H 8.921 8.921 9.141 -0.220 RESID 120 (I): N 125.190 125.190 122.148 3.042 RESID 120 (I): HA 4.642 4.642 4.998 -0.356 RESID 120 (I): C 174.760 174.760 173.849 0.911 RESID 120 (I): CA 61.080 61.080 59.288 1.792 RESID 120 (I): CB 42.340 42.340 40.208 2.132 RESID 120 (I): H 8.966 8.966 9.306 -0.340 RESID 121 (L): N 130.790 130.790 126.319 4.471 RESID 121 (L): HA 5.255 5.255 5.143 0.112 RESID 121 (L): C 175.620 175.620 174.463 1.157 RESID 121 (L): CA 53.870 53.870 53.432 0.438 RESID 121 (L): CB 45.380 45.380 45.755 -0.375 RESID 121 (L): H 9.469 9.469 9.241 0.228 RESID 122 (E): N 127.240 127.240 127.534 -0.294 RESID 122 (E): HA 5.065 5.065 4.900 0.165 RESID 122 (E): C 175.150 175.150 174.816 0.334 RESID 122 (E): CA 55.380 55.380 54.900 0.480 RESID 122 (E): CB 33.820 33.820 33.038 0.782 RESID 122 (E): H 8.737 8.737 9.130 -0.393 RESID 123 (G): N 110.660 110.660 112.683 -2.023 RESID 123 (G): C 172.210 172.210 172.045 0.165 RESID 123 (G): CA 45.360 45.360 44.781 0.579 RESID 123 (G): H 8.926 8.926 9.143 -0.217 RESID 124 (R): N 122.760 122.760 121.683 1.077 RESID 124 (R): HA 4.971 4.971 5.049 -0.078 RESID 124 (R): C 173.450 173.450 173.956 -0.506 RESID 124 (R): CA 55.640 55.640 54.849 0.791 RESID 124 (R): CB 34.020 34.020 35.196 -1.176 RESID 124 (R): H 8.960 8.960 8.510 0.450 RESID 125 (A): N 125.310 125.310 126.073 -0.763 RESID 125 (A): HA 4.802 4.802 4.672 0.130 RESID 125 (A): C 174.180 174.180 174.777 -0.597 RESID 125 (A): CA 51.060 51.060 50.755 0.305 RESID 125 (A): CB 22.120 22.120 21.216 0.904 RESID 125 (A): H 8.798 8.798 9.075 -0.277 RESID 126 (D): N 122.090 122.090 125.867 -3.777 RESID 126 (D): HA 4.685 4.685 4.751 -0.066 RESID 126 (D): C 175.550 175.550 176.041 -0.491 RESID 126 (D): CA 53.550 53.550 53.591 -0.041 RESID 126 (D): CB 40.850 40.850 41.353 -0.503 RESID 126 (D): H 8.538 8.538 8.806 -0.268 RESID 127 (L): N 126.040 126.040 126.659 -0.619 RESID 127 (L): HA 4.715 4.715 4.639 0.076 RESID 127 (L): C 179.010 179.010 177.956 1.054 RESID 127 (L): CA 54.920 54.920 54.373 0.547 RESID 127 (L): CB 40.180 40.180 40.949 -0.769 RESID 127 (L): H 7.633 7.633 7.769 -0.136 RESID 128 (T): N 117.300 117.300 113.555 3.745 RESID 128 (T): HA 3.431 3.431 4.143 -0.712 RESID 128 (T): C 176.060 176.060 176.629 -0.569 RESID 128 (T): CA 66.910 66.910 64.767 2.143 RESID 128 (T): CB 69.320 69.320 68.252 1.068 RESID 128 (T): H 8.946 8.946 8.386 0.560 RESID 129 (S): N 114.130 114.130 118.649 -4.519 RESID 129 (S): HA 4.438 4.438 4.375 0.063 RESID 129 (S): C 173.830 173.830 174.578 -0.748 RESID 129 (S): CA 58.980 58.980 59.265 -0.285 RESID 129 (S): CB 63.840 63.840 63.443 0.397 RESID 129 (S): H 8.562 8.562 8.106 0.456 RESID 130 (V): N 122.310 122.310 120.333 1.977 RESID 130 (V): HA 4.022 4.022 3.811 0.211 RESID 130 (V): C 175.000 175.000 176.259 -1.259 RESID 130 (V): CA 62.590 62.590 63.063 -0.473 RESID 130 (V): CB 31.930 31.930 30.096 1.833 RESID 130 (V): H 7.425 7.425 7.644 -0.219 RESID 133 (P): C 177.250 177.250 176.311 0.939 RESID 133 (P): CA 64.420 64.420 63.890 0.530 RESID 133 (P): CB 32.260 32.260 32.064 0.196 RESID 134 (D): N 117.360 117.360 117.721 -0.361 RESID 134 (D): HA 4.846 4.846 4.684 0.162 RESID 134 (D): C 175.760 175.760 175.166 0.594 RESID 134 (D): CA 53.940 53.940 54.138 -0.198 RESID 134 (D): CB 41.870 41.870 41.127 0.743 RESID 134 (D): H 8.348 8.348 8.476 -0.128 RESID 135 (A): N 123.540 123.540 123.161 0.379 RESID 135 (A): HA 4.283 4.283 4.767 -0.484 RESID 135 (A): C 176.200 176.200 175.740 0.460 RESID 135 (A): CA 54.270 54.270 51.243 3.027 RESID 135 (A): CB 19.890 19.890 20.067 -0.177 RESID 135 (A): H 7.338 7.338 7.175 0.163 RESID 136 (D): N 124.730 124.730 125.301 -0.571 RESID 136 (D): HA 4.669 4.669 5.108 -0.439 RESID 136 (D): C 173.480 173.480 174.970 -1.490 RESID 136 (D): CA 53.220 53.220 53.767 -0.547 RESID 136 (D): CB 42.540 42.540 44.614 -2.074 RESID 136 (D): H 8.066 8.066 8.081 -0.015 RESID 137 (V): N 125.150 125.150 124.239 0.911 RESID 137 (V): HA 5.207 5.207 4.915 0.292 RESID 137 (V): C 174.550 174.550 173.969 0.581 RESID 137 (V): CA 61.020 61.020 60.925 0.095 RESID 137 (V): CB 33.350 33.350 33.722 -0.372 RESID 137 (V): H 8.764 8.764 8.902 -0.138 RESID 138 (E): N 126.880 126.880 128.790 -1.910 RESID 138 (E): HA 5.424 5.424 5.345 0.079 RESID 138 (E): C 173.470 173.470 173.928 -0.458 RESID 138 (E): CA 55.250 55.250 54.315 0.935 RESID 138 (E): CB 36.250 36.250 33.848 2.402 RESID 138 (E): H 8.521 8.521 9.308 -0.787 RESID 139 (L): N 126.920 126.920 129.341 -2.421 RESID 139 (L): HA 5.597 5.597 5.592 0.005 RESID 139 (L): C 174.620 174.620 174.884 -0.264 RESID 139 (L): CA 53.480 53.480 53.485 -0.005 RESID 139 (L): CB 46.330 46.330 45.263 1.067 RESID 139 (L): H 8.917 8.917 9.342 -0.425 RESID 140 (T): N 124.170 124.170 124.347 -0.177 RESID 140 (T): HA 5.452 5.452 5.230 0.222 RESID 140 (T): C 173.350 173.350 172.966 0.384 RESID 140 (T): CA 62.520 62.520 61.626 0.894 RESID 140 (T): CB 71.080 71.080 71.271 -0.191 RESID 140 (T): H 9.026 9.026 9.392 -0.366 RESID 141 (V): N 126.100 126.100 126.175 -0.075 RESID 141 (V): HA 4.803 4.803 5.463 -0.660 RESID 141 (V): C 172.450 172.450 174.011 -1.561 RESID 141 (V): CA 61.150 61.150 60.070 1.080 RESID 141 (V): CB 35.100 35.100 34.414 0.686 RESID 141 (V): H 9.670 9.670 9.418 0.252 RESID 142 (A): N 129.650 129.650 130.294 -0.644 RESID 142 (A): HA 5.301 5.301 4.927 0.374 RESID 142 (A): C 175.870 175.870 175.469 0.401 RESID 142 (A): CA 50.470 50.470 49.965 0.505 RESID 142 (A): CB 21.710 21.710 21.619 0.091 RESID 142 (A): H 8.770 8.770 9.117 -0.347 RESID 143 (F): N 120.760 120.760 118.491 2.269 RESID 143 (F): HA 4.665 4.665 5.618 -0.953 RESID 143 (F): C 174.760 174.760 173.711 1.049 RESID 143 (F): CA 56.490 56.490 54.265 2.225 RESID 143 (F): CB 41.260 41.260 41.525 -0.265 RESID 143 (F): H 9.313 9.313 8.873 0.440 RESID 144 (P): HA 4.607 4.607 4.446 0.161 RESID 144 (P): C 174.230 174.230 175.761 -1.531 RESID 144 (P): CA 63.440 63.440 63.356 0.083 RESID 144 (P): CB 30.500 30.500 29.474 1.026 RESID 145 (A): N 119.630 119.630 121.731 -2.101 RESID 145 (A): HA 4.407 4.407 4.860 -0.453 RESID 145 (A): C 174.040 174.040 175.583 -1.543 RESID 145 (A): CA 50.400 50.400 51.125 -0.725 RESID 145 (A): CB 23.810 23.810 20.926 2.884 RESID 145 (A): H 7.234 7.234 8.439 -1.205 RESID 146 (A): N 117.290 117.290 120.596 -3.306 RESID 146 (A): HA 3.677 3.677 4.851 -1.174 RESID 146 (A): C 177.360 177.360 174.851 2.509 RESID 146 (A): CA 53.220 53.220 52.323 0.897 RESID 146 (A): CB 18.670 18.670 21.299 -2.629 RESID 146 (A): H 8.190 8.190 8.106 0.084 RESID 147 (V): N 120.660 120.660 124.220 -3.560 RESID 147 (V): HA 3.971 3.971 4.330 -0.359 RESID 147 (V): C 177.840 177.840 176.129 1.711 RESID 147 (V): CA 62.520 62.520 61.765 0.755 RESID 147 (V): CB 32.600 32.600 33.818 -1.218 RESID 147 (V): H 8.153 8.153 9.028 -0.875 RESID 148 (T): N 121.820 121.820 121.126 0.694 RESID 148 (T): HA 4.250 4.250 4.463 -0.213 RESID 148 (T): C 175.570 175.570 175.221 0.349 RESID 148 (T): CA 63.110 63.110 62.911 0.199 RESID 148 (T): CB 68.780 68.780 70.078 -1.298 RESID 148 (T): H 9.060 9.060 8.853 0.207 RESID 149 (S): N 114.900 114.900 117.164 -2.264 RESID 149 (S): HA 4.604 4.604 4.845 -0.241 RESID 149 (S): C 172.740 172.740 172.072 0.668 RESID 149 (S): CA 57.670 57.670 58.755 -1.085 RESID 149 (S): CB 65.060 65.060 65.987 -0.927 RESID 149 (S): H 7.277 7.277 7.886 -0.609 RESID 150 (T): N 117.480 117.480 116.696 0.784 RESID 150 (T): HA 5.180 5.180 4.675 0.505 RESID 150 (T): C 171.280 171.280 173.208 -1.928 RESID 150 (T): CA 60.880 60.880 60.606 0.274 RESID 150 (T): CB 68.780 68.780 71.012 -2.232 RESID 150 (T): H 8.391 8.391 8.349 0.042 RESID 151 (N): N 122.630 122.630 123.116 -0.486 RESID 151 (N): HA 5.208 5.208 5.063 0.145 RESID 151 (N): C 176.840 176.840 173.901 2.939 RESID 151 (N): CA 52.370 52.370 52.728 -0.358 RESID 151 (N): CB 38.760 38.760 40.311 -1.551 RESID 151 (N): H 8.258 8.258 9.131 -0.873 RESID 152 (G): N 112.460 112.460 111.269 1.191 RESID 152 (G): C 171.530 171.530 172.352 -0.822 RESID 152 (G): CA 42.610 42.610 45.307 -2.697 RESID 152 (G): H 8.936 8.936 8.281 0.655 RESID 153 (D): N 118.450 118.450 123.347 -4.897 RESID 153 (D): HA 4.641 4.641 4.893 -0.252 RESID 153 (D): C 175.820 175.820 175.165 0.655 RESID 153 (D): CA 53.480 53.480 53.090 0.390 RESID 153 (D): CB 41.800 41.800 41.868 -0.069 RESID 153 (D): H 8.152 8.152 8.131 0.021 RESID 154 (R): N 125.660 125.660 123.411 2.249 RESID 154 (R): HA 4.671 4.671 4.250 0.420 RESID 154 (R): C 176.270 176.270 175.220 1.050 RESID 154 (R): CA 55.970 55.970 55.408 0.562 RESID 154 (R): CB 29.290 29.290 30.428 -1.138 RESID 154 (R): H 8.461 8.461 8.431 0.030 RESID 155 (I): N 126.290 126.290 122.089 4.201 RESID 155 (I): HA 4.029 4.029 4.060 -0.031 RESID 155 (I): C 176.730 176.730 176.567 0.163 RESID 155 (I): CA 63.310 63.310 62.317 0.993 RESID 155 (I): CB 37.940 37.940 38.749 -0.810 RESID 155 (I): H 8.199 8.199 8.744 -0.545 RESID 156 (E): N 119.650 119.650 118.012 1.638 RESID 156 (E): HA 4.663 4.663 4.641 0.022 RESID 156 (E): C 174.910 174.910 174.811 0.099 RESID 156 (E): CA 54.460 54.460 53.238 1.222 RESID 156 (E): CB 31.790 31.790 30.996 0.794 RESID 156 (E): H 8.380 8.380 7.982 0.398 RESID 157 (P): HA 4.120 4.120 4.372 -0.252 RESID 157 (P): C 177.710 177.710 176.272 1.438 RESID 157 (P): CA 66.910 66.910 64.603 2.307 RESID 157 (P): CB 31.380 31.380 31.709 -0.329 RESID 158 (E): N 112.170 112.170 114.429 -2.259 RESID 158 (E): HA 4.541 4.541 4.392 0.149 RESID 158 (E): C 174.890 174.890 174.097 0.793 RESID 158 (E): CA 57.080 57.080 55.590 1.490 RESID 158 (E): CB 30.370 30.370 30.641 -0.271 RESID 158 (E): H 8.514 8.514 8.561 -0.047 RESID 159 (V): N 118.090 118.090 119.300 -1.210 RESID 159 (V): HA 5.244 5.244 4.718 0.526 RESID 159 (V): C 174.260 174.260 173.982 0.278 RESID 159 (V): CA 61.870 61.870 60.690 1.180 RESID 159 (V): CB 35.240 35.240 34.756 0.484 RESID 159 (V): H 7.489 7.489 7.140 0.349 RESID 160 (V): N 124.000 124.000 127.129 -3.129 RESID 160 (V): HA 4.897 4.897 4.236 0.661 RESID 160 (V): C 172.900 172.900 173.291 -0.391 RESID 160 (V): CA 59.050 59.050 60.655 -1.605 RESID 160 (V): CB 35.040 35.040 35.556 -0.515 RESID 160 (V): H 9.061 9.061 8.959 0.102 RESID 161 (Q): N 124.850 124.850 121.908 2.942 RESID 161 (Q): HA 5.669 5.669 5.291 0.378 RESID 161 (Q): C 174.090 174.090 173.593 0.497 RESID 161 (Q): CA 53.870 53.870 54.005 -0.135 RESID 161 (Q): CB 36.590 36.590 33.320 3.270 RESID 161 (Q): H 8.729 8.729 8.452 0.277 RESID 162 (W): N 125.290 125.290 124.404 0.886 RESID 162 (W): HA 4.932 4.932 5.081 -0.149 RESID 162 (W): C 174.970 174.970 175.258 -0.288 RESID 162 (W): CA 58.980 58.980 55.867 3.113 RESID 162 (W): CB 33.210 33.210 33.329 -0.119 RESID 162 (W): H 9.737 9.737 9.558 0.179 RESID 163 (K): N 124.450 124.450 123.619 0.831 RESID 163 (K): HA 4.949 4.949 4.972 -0.023 RESID 163 (K): C 176.600 176.600 175.353 1.247 RESID 163 (K): CA 55.380 55.380 55.532 -0.152 RESID 163 (K): CB 32.200 32.200 33.105 -0.905 RESID 163 (K): H 8.607 8.607 8.660 -0.053 RESID 164 (L): N 126.720 126.720 127.196 -0.476 RESID 164 (L): HA 4.412 4.412 4.716 -0.304 RESID 164 (L): C 176.240 176.240 175.709 0.531 RESID 164 (L): CA 55.710 55.710 54.136 1.574 RESID 164 (L): CB 42.070 42.070 43.173 -1.103 RESID 164 (L): H 8.421 8.421 9.115 -0.694 RESID 165 (K): N 124.100 124.100 123.802 0.298 RESID 165 (K): HA 4.567 4.567 4.948 -0.381 RESID 165 (K): C 174.700 174.700 174.502 0.198 RESID 165 (K): CA 54.140 54.140 53.139 1.001 RESID 165 (K): CB 33.070 33.070 34.315 -1.245 RESID 165 (K): H 8.478 8.478 8.566 -0.088 RESID 166 (P): HA 4.308 4.308 4.406 -0.098 RESID 166 (P): C 176.680 176.680 178.057 -1.377 RESID 166 (P): CA 63.570 63.570 62.774 0.796 RESID 166 (P): CB 32.940 32.940 32.235 0.705 RESID 167 (G): N 108.330 108.330 109.916 -1.586 RESID 167 (G): C 173.420 173.420 174.167 -0.747 RESID 167 (G): CA 46.210 46.210 45.850 0.360 RESID 167 (G): H 7.569 7.569 8.724 -1.155 RESID 168 (V): N 109.980 109.980 118.186 -8.206 RESID 168 (V): HA 4.788 4.788 4.607 0.181 RESID 168 (V): C 176.480 176.480 174.764 1.716 RESID 168 (V): CA 59.050 59.050 60.140 -1.090 RESID 168 (V): CB 37.200 37.200 34.840 2.360 RESID 168 (V): H 6.866 6.866 7.403 -0.537 RESID 169 (V): N 125.260 125.260 121.817 3.443 RESID 169 (V): HA 4.753 4.753 4.953 -0.200 RESID 169 (V): C 176.760 176.760 174.984 1.776 RESID 169 (V): CA 62.650 62.650 59.983 2.667 RESID 169 (V): CB 32.150 32.150 32.884 -0.734 RESID 169 (V): H 8.860 8.860 8.245 0.615 RESID 170 (S): N 124.570 124.570 124.395 0.175 RESID 170 (S): HA 4.986 4.986 4.907 0.079 RESID 170 (S): C 172.580 172.580 173.394 -0.814 RESID 170 (S): CA 59.120 59.120 56.589 2.531 RESID 170 (S): CB 66.220 66.220 64.814 1.405 RESID 170 (S): H 8.861 8.861 8.700 0.161 RESID 171 (T): N 114.410 114.410 118.384 -3.974 RESID 171 (T): HA 4.854 4.854 4.587 0.267 RESID 171 (T): C 174.240 174.240 173.746 0.494 RESID 171 (T): CA 60.820 60.820 60.503 0.317 RESID 171 (T): CB 71.260 71.260 70.179 1.081 RESID 171 (T): H 8.426 8.426 8.571 -0.145 RESID 172 (M): N 123.120 123.120 128.898 -5.778 RESID 172 (M): HA 4.641 4.641 4.456 0.185 RESID 172 (M): C 174.230 174.230 173.537 0.693 RESID 172 (M): CA 55.380 55.380 54.382 0.998 RESID 172 (M): CB 35.690 35.690 34.376 1.314 RESID 172 (M): H 8.340 8.340 9.092 -0.752 RESID 173 (S): N 116.190 116.190 121.657 -5.467 RESID 173 (S): HA 5.369 5.369 5.499 -0.130 RESID 173 (S): C 174.750 174.750 172.623 2.127 RESID 173 (S): CA 56.890 56.890 56.775 0.115 RESID 173 (S): CB 65.960 65.960 66.732 -0.772 RESID 173 (S): H 8.587 8.587 8.641 -0.054 RESID 174 (A): N 127.330 127.330 124.184 3.146 RESID 174 (A): HA 5.387 5.387 5.180 0.207 RESID 174 (A): C 174.260 174.260 175.067 -0.807 RESID 174 (A): CA 52.700 52.700 52.045 0.655 RESID 174 (A): CB 23.370 23.370 23.094 0.276 RESID 174 (A): H 9.026 9.026 9.094 -0.068 RESID 175 (Q): N 117.210 117.210 120.246 -3.036 RESID 175 (Q): HA 5.610 5.610 5.614 -0.004 RESID 175 (Q): C 173.590 173.590 174.364 -0.774 RESID 175 (Q): CA 54.400 54.400 54.625 -0.225 RESID 175 (Q): CB 33.200 33.200 33.390 -0.190 RESID 175 (Q): H 8.379 8.379 9.000 -0.621 RESID 176 (A): N 122.060 122.060 125.217 -3.157 RESID 176 (A): HA 4.656 4.656 4.918 -0.262 RESID 176 (A): C 174.200 174.200 174.541 -0.341 RESID 176 (A): CA 51.710 51.710 50.955 0.755 RESID 176 (A): CB 24.360 24.360 23.047 1.313 RESID 176 (A): H 8.749 8.749 9.351 -0.602 RESID 177 (R): N 119.960 119.960 119.535 0.425 RESID 177 (R): HA 5.534 5.534 4.438 1.096 RESID 177 (R): C 176.370 176.370 174.526 1.844 RESID 177 (R): CA 54.660 54.660 55.348 -0.688 RESID 177 (R): CB 32.610 32.610 31.229 1.381 RESID 177 (R): H 7.795 7.795 8.155 -0.360 RESID 178 (Y): N 121.900 121.900 122.506 -0.606 RESID 178 (Y): HA 4.692 4.692 4.688 0.004 RESID 178 (Y): C 173.740 173.740 175.065 -1.325 RESID 178 (Y): CA 58.260 58.260 56.850 1.410 RESID 178 (Y): CB 37.850 37.850 41.732 -3.882 RESID 178 (Y): H 8.574 8.574 8.634 -0.060 RESID 179 (T): N 116.560 116.560 116.120 0.440 RESID 179 (T): HA 3.723 3.723 4.258 -0.535 RESID 179 (T): C 173.170 173.170 174.468 -1.298 RESID 179 (T): CA 63.770 63.770 62.142 1.628 RESID 179 (T): CB 70.610 70.610 68.461 2.149 RESID 179 (T): H 8.254 8.254 8.468 -0.214 RESID 180 (D): N 125.790 125.790 127.118 -1.328 RESID 180 (D): HA 4.296 4.296 4.520 -0.224 RESID 180 (D): C 175.690 175.690 176.904 -1.214 RESID 180 (D): CA 51.910 51.910 53.398 -1.488 RESID 180 (D): CB 41.980 41.980 42.504 -0.524 RESID 180 (D): H 8.175 8.175 8.686 -0.511 RESID 181 (P): HA 4.337 4.337 4.375 -0.038 RESID 181 (P): C 177.880 177.880 177.280 0.600 RESID 181 (P): CA 64.490 64.490 64.315 0.175 RESID 181 (P): CB 32.220 32.220 32.265 -0.045 RESID 182 (N): N 117.380 117.380 115.087 2.293 RESID 182 (N): HA 4.651 4.651 4.595 0.056 RESID 182 (N): C 175.950 175.950 175.065 0.885 RESID 182 (N): CA 54.590 54.590 53.474 1.116 RESID 182 (N): CB 39.030 39.030 38.609 0.421 RESID 182 (N): H 8.539 8.539 8.161 0.378 RESID 183 (T): N 112.320 112.320 110.543 1.777 RESID 183 (T): HA 4.313 4.313 3.942 0.371 RESID 183 (T): C 174.800 174.800 173.550 1.250 RESID 183 (T): CA 62.520 62.520 63.308 -0.788 RESID 183 (T): CB 70.020 70.020 67.123 2.897 RESID 183 (T): H 7.733 7.733 8.374 -0.641 RESID 184 (R): N 123.680 123.680 121.367 2.313 RESID 184 (R): HA 4.378 4.378 4.421 -0.043 RESID 184 (R): H 7.902 7.902 8.332 -0.430 N HA C CA CB H RESID 17 (E): 0.478 -0.024 -0.435 0.083 0.078 0.040 RESID 18 (N): 1.044 -0.148 1.318 0.622 0.746 0.193 RESID 19 (L): -4.467 -0.366 1.231 -0.029 -0.534 -0.347 RESID 20 (Y): -5.584 0.377 1.762 -0.458 0.911 -0.264 RESID 21 (F): -2.538 0.275 -0.957 -0.228 1.020 -0.039 RESID 22 (Q): -0.838 0.024 -0.672 0.276 0.448 -0.440 RESID 23 (G): 2.587 ----- -1.029 0.768 ----- -0.412 RESID 26 (L): ----- -0.295 0.496 1.086 0.195 ----- RESID 27 (R): 7.011 -0.197 -0.141 1.758 0.237 -0.185 RESID 28 (V): 2.059 0.353 0.771 -1.172 1.617 0.277 RESID 29 (R): -3.012 -0.150 0.274 0.209 0.678 -0.437 RESID 30 (A): -4.373 0.169 0.027 0.410 0.949 -0.403 RESID 31 (S): -0.125 -0.201 0.468 0.097 -0.105 -0.204 RESID 32 (I): -2.729 0.521 0.913 0.000 -0.021 -0.422 RESID 33 (T): 0.153 -0.434 -0.464 0.053 0.719 0.545 RESID 34 (I): -0.542 -0.311 1.029 1.685 0.208 -0.473 RESID 35 (S): -0.391 0.027 -0.152 -1.005 1.633 0.284 RESID 36 (P): ----- ----- -1.565 0.145 0.066 ----- RESID 37 (D): -3.890 0.088 -2.433 -0.670 -0.380 -0.391 RESID 38 (D): 0.301 -0.241 -1.461 0.336 -3.273 0.265 RESID 39 (L): -5.687 -0.247 3.155 -0.921 1.087 -0.260 RESID 40 (V): -5.752 0.255 0.294 0.921 1.053 0.705 RESID 41 (S): 0.494 0.006 -1.445 -0.204 1.054 -0.247 RESID 42 (G): 0.561 ----- -0.167 2.522 ----- -0.198 RESID 43 (E): -0.007 0.124 0.314 -0.393 0.846 -0.413 RESID 44 (I): -1.167 0.321 -0.299 -0.338 2.768 0.157 RESID 45 (I): -2.011 -0.304 0.089 1.174 1.867 -0.074 RESID 46 (A): -2.349 -0.290 -2.004 1.068 0.137 -0.611 RESID 47 (A): -1.875 0.425 -1.350 0.684 2.603 -0.006 RESID 48 (A): -6.141 0.714 -2.284 1.176 1.358 0.781 RESID 53 (S): ----- ----- -0.460 0.530 0.186 ----- RESID 54 (K): 4.873 -0.058 0.089 -0.621 -0.411 0.036 RESID 55 (D): -0.990 -0.301 0.794 0.574 1.393 -0.362 RESID 56 (T): -1.939 -0.007 1.588 -0.452 -0.201 0.392 RESID 57 (G): -0.847 ----- -0.408 0.620 ----- 0.559 RESID 58 (P): ----- -0.189 -0.684 0.199 0.193 ----- RESID 59 (A): -0.982 -0.070 0.189 0.123 1.032 0.388 RESID 60 (L): 0.700 0.313 -1.028 -1.079 -0.225 0.098 RESID 61 (D): -7.052 -0.201 1.738 -0.118 0.186 -0.869 RESID 62 (G): 0.455 ----- 0.434 0.373 ----- 0.667 RESID 63 (D): -4.054 -0.197 0.842 1.409 0.324 -0.319 RESID 64 (V): -6.342 -0.001 1.190 -0.542 0.826 0.090 RESID 65 (P): ----- 0.025 ----- ----- ----- ----- RESID 66 (F): -0.994 0.289 ----- ----- ----- -1.644 RESID 67 (S): -1.249 0.047 -0.917 1.750 ----- -0.351 RESID 68 (Q): 1.119 0.138 0.321 0.327 -0.769 0.715 RESID 69 (K): 1.282 0.126 0.044 1.492 0.328 0.321 RESID 70 (V): -2.223 0.292 -0.557 1.015 1.794 -0.086 RESID 71 (A): -3.639 0.144 0.797 0.588 1.669 -0.235 RESID 72 (V): 0.769 0.043 -0.088 -0.006 0.590 0.636 RESID 73 (S): -0.003 0.102 0.838 0.274 0.011 0.262 RESID 74 (N): 0.536 0.180 0.066 1.409 -0.518 0.197 RESID 75 (Y): 3.085 -0.085 -0.012 -0.357 1.574 -0.738 RESID 76 (D): 1.899 -0.267 0.129 0.738 -0.423 -0.181 RESID 77 (S): -0.332 -0.098 1.099 1.327 -0.410 -0.483 RESID 78 (D): 3.190 -0.089 -1.626 0.274 -0.046 0.060 RESID 79 (G): 1.672 ----- 0.390 0.512 ----- 0.388 RESID 80 (Y): -1.100 -0.191 0.467 -0.181 -0.585 0.512 RESID 81 (V): 0.238 -0.174 0.364 -0.009 0.767 0.278 RESID 82 (G): -2.254 ----- 1.641 1.307 ----- -0.843 RESID 83 (S): 7.539 0.118 -2.732 1.244 0.574 0.493 RESID 84 (Q): 4.603 -0.165 -0.646 -0.606 -0.586 -0.018 RESID 85 (A): -0.615 0.535 0.592 -0.471 1.814 0.358 RESID 86 (V): -6.031 0.110 0.498 -0.021 1.786 -0.312 RESID 87 (F): -3.175 0.232 0.379 -0.392 0.095 -0.461 RESID 88 (S): -1.785 0.270 -1.670 0.479 -0.443 -0.394 RESID 89 (D): 1.691 -0.320 -0.060 0.229 -1.001 -0.161 RESID 90 (L): 3.751 -0.370 0.918 1.915 -1.496 1.347 RESID 91 (T): -2.997 -0.675 0.123 2.181 -0.213 0.227 RESID 92 (F): -4.695 0.287 2.386 -3.777 -3.143 0.097 RESID 93 (A): -0.798 0.320 1.323 -0.197 0.807 -0.461 RESID 94 (E): 1.013 0.019 -0.698 0.787 1.000 -0.204 RESID 95 (L): -3.863 -0.197 1.876 0.270 ----- -0.075 RESID 96 (P): ----- ----- 0.808 0.402 0.372 ----- RESID 97 (Q): -3.198 0.119 -0.884 -1.171 0.375 0.009 RESID 98 (L): 4.233 -0.485 0.395 0.380 1.472 -0.070 RESID 99 (A): -4.717 -0.182 -2.467 -0.148 0.442 -0.331 RESID 100 (N): -5.651 0.000 -1.101 -1.669 0.702 -0.218 RESID 101 (M): -4.546 -0.264 -2.377 0.178 2.544 0.244 RESID 102 (N): -2.843 0.429 -3.043 -2.623 4.542 -1.159 RESID 103 (S): ----- ----- -0.286 -0.627 0.423 ----- RESID 104 (D): 0.418 0.181 -0.417 0.833 0.481 0.906 RESID 105 (A): 1.599 0.080 -1.478 -0.987 -1.220 0.192 RESID 106 (A): -0.623 -0.496 0.267 2.424 -1.342 -0.250 RESID 107 (G): -1.081 ----- 0.952 0.431 ----- 0.003 RESID 108 (V): 9.079 -0.015 0.826 3.052 -1.602 0.650 RESID 109 (N): 5.908 -0.075 -0.954 0.620 0.341 0.201 RESID 110 (L): 1.313 0.300 -1.691 0.520 1.043 -0.617 RESID 111 (S): -0.520 -0.204 0.515 -0.250 1.087 0.041 RESID 112 (L): 4.769 -0.355 0.239 -0.373 0.770 0.125 RESID 113 (R): -0.402 -0.127 -1.270 0.081 -0.982 -0.654 RESID 114 (R): 1.685 0.606 -0.116 -1.389 1.773 0.266 RESID 115 (N): 3.201 0.029 0.215 0.248 0.659 0.496 RESID 116 (G): 1.396 ----- ----- ----- ----- 0.501 RESID 117 (N): 3.320 -0.459 -1.670 1.119 -1.110 0.606 RESID 118 (I): 2.386 -0.080 0.974 0.500 -0.550 -0.220 RESID 119 (V): 3.436 -0.077 -0.993 0.982 0.532 -0.220 RESID 120 (I): 3.042 -0.356 0.911 1.792 2.132 -0.340 RESID 121 (L): 4.471 0.112 1.157 0.438 -0.375 0.228 RESID 122 (E): -0.294 0.165 0.334 0.480 0.782 -0.393 RESID 123 (G): -2.023 ----- 0.165 0.579 ----- -0.217 RESID 124 (R): 1.077 -0.078 -0.506 0.791 -1.176 0.450 RESID 125 (A): -0.763 0.130 -0.597 0.305 0.904 -0.277 RESID 126 (D): -3.777 -0.066 -0.491 -0.041 -0.503 -0.268 RESID 127 (L): -0.619 0.076 1.054 0.547 -0.769 -0.136 RESID 128 (T): 3.745 -0.712 -0.569 2.143 1.068 0.560 RESID 129 (S): -4.519 0.063 -0.748 -0.285 0.397 0.456 RESID 130 (V): 1.977 0.211 -1.259 -0.473 1.833 -0.219 RESID 133 (P): ----- ----- 0.939 0.530 0.196 ----- RESID 134 (D): -0.361 0.162 0.594 -0.198 0.743 -0.128 RESID 135 (A): 0.379 -0.484 0.460 3.027 -0.177 0.163 RESID 136 (D): -0.571 -0.439 -1.490 -0.547 -2.074 -0.015 RESID 137 (V): 0.911 0.292 0.581 0.095 -0.372 -0.138 RESID 138 (E): -1.910 0.079 -0.458 0.935 2.402 -0.787 RESID 139 (L): -2.421 0.005 -0.264 -0.005 1.067 -0.425 RESID 140 (T): -0.177 0.222 0.384 0.894 -0.191 -0.366 RESID 141 (V): -0.075 -0.660 -1.561 1.080 0.686 0.252 RESID 142 (A): -0.644 0.374 0.401 0.505 0.091 -0.347 RESID 143 (F): 2.269 -0.953 1.049 2.225 -0.265 0.440 RESID 144 (P): ----- 0.161 -1.531 0.083 1.026 ----- RESID 145 (A): -2.101 -0.453 -1.543 -0.725 2.884 -1.205 RESID 146 (A): -3.306 -1.174 2.509 0.897 -2.629 0.084 RESID 147 (V): -3.560 -0.359 1.711 0.755 -1.218 -0.875 RESID 148 (T): 0.694 -0.213 0.349 0.199 -1.298 0.207 RESID 149 (S): -2.264 -0.241 0.668 -1.085 -0.927 -0.609 RESID 150 (T): 0.784 0.505 -1.928 0.274 -2.232 0.042 RESID 151 (N): -0.486 0.145 2.939 -0.358 -1.551 -0.873 RESID 152 (G): 1.191 ----- -0.822 -2.697 ----- 0.655 RESID 153 (D): -4.897 -0.252 0.655 0.390 -0.069 0.021 RESID 154 (R): 2.249 0.420 1.050 0.562 -1.138 0.030 RESID 155 (I): 4.201 -0.031 0.163 0.993 -0.810 -0.545 RESID 156 (E): 1.638 0.022 0.099 1.222 0.794 0.398 RESID 157 (P): ----- -0.252 1.438 2.307 -0.329 ----- RESID 158 (E): -2.259 0.149 0.793 1.490 -0.271 -0.047 RESID 159 (V): -1.210 0.526 0.278 1.180 0.484 0.349 RESID 160 (V): -3.129 0.661 -0.391 -1.605 -0.515 0.102 RESID 161 (Q): 2.942 0.378 0.497 -0.135 3.270 0.277 RESID 162 (W): 0.886 -0.149 -0.288 3.113 -0.119 0.179 RESID 163 (K): 0.831 -0.023 1.247 -0.152 -0.905 -0.053 RESID 164 (L): -0.476 -0.304 0.531 1.574 -1.103 -0.694 RESID 165 (K): 0.298 -0.381 0.198 1.001 -1.245 -0.088 RESID 166 (P): ----- -0.098 -1.377 0.796 0.705 ----- RESID 167 (G): -1.586 ----- -0.747 0.360 ----- -1.155 RESID 168 (V): -8.206 0.181 1.716 -1.090 2.360 -0.537 RESID 169 (V): 3.443 -0.200 1.776 2.667 -0.734 0.615 RESID 170 (S): 0.175 0.079 -0.814 2.531 1.405 0.161 RESID 171 (T): -3.974 0.267 0.494 0.317 1.081 -0.145 RESID 172 (M): -5.778 0.185 0.693 0.998 1.314 -0.752 RESID 173 (S): -5.467 -0.130 2.127 0.115 -0.772 -0.054 RESID 174 (A): 3.146 0.207 -0.807 0.655 0.276 -0.068 RESID 175 (Q): -3.036 -0.004 -0.774 -0.225 -0.190 -0.621 RESID 176 (A): -3.157 -0.262 -0.341 0.755 1.313 -0.602 RESID 177 (R): 0.425 1.096 1.844 -0.688 1.381 -0.360 RESID 178 (Y): -0.606 0.004 -1.325 1.410 -3.882 -0.060 RESID 179 (T): 0.440 -0.535 -1.298 1.628 2.149 -0.214 RESID 180 (D): -1.328 -0.224 -1.214 -1.488 -0.524 -0.511 RESID 181 (P): ----- -0.038 0.600 0.175 -0.045 ----- RESID 182 (N): 2.293 0.056 0.885 1.116 0.421 0.378 RESID 183 (T): 1.777 0.371 1.250 -0.788 2.897 -0.641 RESID 184 (R): 2.313 -0.043 ----- ----- ----- -0.430 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 149 Average Difference: 0.443 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 167 Average Difference: 0.014 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 157 Average Difference: -0.013 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 157 Average Difference: -0.376 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 145 Average Difference: -0.296 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 149 Average Difference: 0.077 +/- 0.460 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 119.590 0.860 RESID 16 (R): HA 4.257 4.257 3.937 0.320 RESID 16 (R): C 176.490 176.490 175.614 0.876 RESID 16 (R): CA 56.460 56.460 57.669 -1.209 RESID 16 (R): CB 30.980 30.980 29.768 1.212 RESID 16 (R): H 8.246 8.246 8.689 -0.443 RESID 17 (E): N 121.190 121.190 122.043 -0.853 RESID 17 (E): HA 4.178 4.178 4.248 -0.070 RESID 17 (E): C 176.230 176.230 176.059 0.171 RESID 17 (E): CA 57.270 57.270 56.579 0.691 RESID 17 (E): CB 30.180 30.180 29.023 1.157 RESID 17 (E): H 8.598 8.598 8.175 0.423 RESID 18 (N): N 119.050 119.050 121.441 -2.391 RESID 18 (N): HA 4.613 4.613 4.464 0.149 RESID 18 (N): C 174.970 174.970 173.992 0.978 RESID 18 (N): CA 53.410 53.410 53.516 -0.106 RESID 18 (N): CB 39.000 39.000 38.688 0.312 RESID 18 (N): H 8.347 8.347 8.723 -0.376 RESID 19 (L): N 122.080 122.080 124.810 -2.730 RESID 19 (L): HA 4.180 4.180 4.507 -0.327 RESID 19 (L): C 176.930 176.930 175.565 1.365 RESID 19 (L): CA 55.570 55.570 54.790 0.780 RESID 19 (L): CB 42.620 42.620 41.929 0.691 RESID 19 (L): H 8.022 8.022 8.556 -0.534 RESID 20 (Y): N 119.750 119.750 128.310 -8.560 RESID 20 (Y): HA 4.490 4.490 4.651 -0.161 RESID 20 (Y): C 175.560 175.560 174.743 0.817 RESID 20 (Y): CA 57.950 57.950 57.417 0.533 RESID 20 (Y): CB 38.850 38.850 39.279 -0.429 RESID 20 (Y): H 8.005 8.005 8.238 -0.233 RESID 21 (F): N 121.300 121.300 130.516 -9.216 RESID 21 (F): HA 4.537 4.537 4.748 -0.211 RESID 21 (F): C 175.350 175.350 173.540 1.810 RESID 21 (F): CA 58.210 58.210 56.715 1.495 RESID 21 (F): CB 39.940 39.940 40.157 -0.218 RESID 21 (F): H 8.118 8.118 8.575 -0.457 RESID 22 (Q): N 122.100 122.100 126.388 -4.288 RESID 22 (Q): HA 4.257 4.257 4.268 -0.011 RESID 22 (Q): C 175.760 175.760 176.247 -0.487 RESID 22 (Q): CA 56.020 56.020 55.467 0.553 RESID 22 (Q): CB 29.750 29.750 30.864 -1.114 RESID 22 (Q): H 8.202 8.202 8.180 0.022 RESID 23 (G): N 108.260 108.260 110.920 -2.660 RESID 23 (G): C 173.340 173.340 173.000 0.340 RESID 23 (G): CA 45.340 45.340 45.423 -0.083 RESID 23 (G): H 7.529 7.529 8.644 -1.115 RESID 26 (L): HA 4.882 4.882 5.191 -0.309 RESID 26 (L): C 175.590 175.590 174.466 1.124 RESID 26 (L): CA 55.430 55.430 53.974 1.456 RESID 26 (L): CB 46.040 46.040 46.059 -0.019 RESID 27 (R): N 127.470 127.470 123.750 3.720 RESID 27 (R): HA 5.102 5.102 4.796 0.306 RESID 27 (R): C 173.540 173.540 173.557 -0.017 RESID 27 (R): CA 55.200 55.200 54.577 0.623 RESID 27 (R): CB 34.210 34.210 33.846 0.364 RESID 27 (R): H 9.050 9.050 9.473 -0.423 RESID 28 (V): N 126.200 126.200 123.316 2.884 RESID 28 (V): HA 5.181 5.181 4.951 0.230 RESID 28 (V): C 175.070 175.070 173.954 1.116 RESID 28 (V): CA 60.420 60.420 61.095 -0.675 RESID 28 (V): CB 34.950 34.950 34.455 0.495 RESID 28 (V): H 9.256 9.256 8.781 0.475 RESID 29 (R): N 125.660 125.660 128.969 -3.309 RESID 29 (R): HA 5.261 5.261 5.245 0.016 RESID 29 (R): C 174.450 174.450 173.860 0.590 RESID 29 (R): CA 54.090 54.090 54.100 -0.010 RESID 29 (R): CB 34.140 34.140 33.960 0.180 RESID 29 (R): H 8.896 8.896 9.260 -0.364 RESID 30 (A): N 126.340 126.340 130.838 -4.498 RESID 30 (A): HA 5.469 5.469 5.268 0.201 RESID 30 (A): C 175.320 175.320 175.222 0.098 RESID 30 (A): CA 50.510 50.510 50.192 0.318 RESID 30 (A): CB 22.710 22.710 21.616 1.094 RESID 30 (A): H 8.904 8.904 9.334 -0.430 RESID 31 (S): N 119.770 119.770 120.329 -0.559 RESID 31 (S): HA 5.623 5.623 5.583 0.040 RESID 31 (S): C 173.740 173.740 173.248 0.492 RESID 31 (S): CA 56.240 56.240 56.317 -0.077 RESID 31 (S): CB 64.840 64.840 64.562 0.277 RESID 31 (S): H 8.985 8.985 9.119 -0.134 RESID 32 (I): N 121.310 121.310 124.214 -2.904 RESID 32 (I): HA 5.247 5.247 4.900 0.347 RESID 32 (I): C 174.970 174.970 173.813 1.157 RESID 32 (I): CA 59.510 59.510 59.729 -0.219 RESID 32 (I): CB 41.850 41.850 42.385 -0.535 RESID 32 (I): H 8.936 8.936 9.259 -0.323 RESID 33 (T): N 122.930 122.930 121.160 1.770 RESID 33 (T): HA 4.881 4.881 5.341 -0.460 RESID 33 (T): C 172.590 172.590 172.664 -0.074 RESID 33 (T): CA 61.930 61.930 61.537 0.393 RESID 33 (T): CB 71.130 71.130 71.481 -0.351 RESID 33 (T): H 9.679 9.679 9.138 0.541 RESID 34 (I): N 128.720 128.720 127.280 1.440 RESID 34 (I): HA 4.615 4.615 5.115 -0.500 RESID 34 (I): C 175.170 175.170 173.660 1.510 RESID 34 (I): CA 60.680 60.680 58.883 1.797 RESID 34 (I): CB 40.430 40.430 41.210 -0.780 RESID 34 (I): H 8.644 8.644 9.172 -0.528 RESID 35 (S): N 125.340 125.340 125.361 -0.021 RESID 35 (S): HA 4.897 4.897 4.990 -0.093 RESID 35 (S): C 173.700 173.700 173.171 0.529 RESID 35 (S): CA 56.370 56.370 56.410 -0.040 RESID 35 (S): CB 64.510 64.510 63.002 1.508 RESID 35 (S): H 9.413 9.413 9.089 0.324 RESID 36 (P): C 175.420 175.420 177.096 -1.676 RESID 36 (P): CA 64.680 64.680 64.882 -0.202 RESID 36 (P): CB 31.770 31.770 31.791 -0.021 RESID 37 (D): N 114.040 114.040 117.276 -3.236 RESID 37 (D): HA 4.642 4.642 4.558 0.084 RESID 37 (D): C 173.770 173.770 176.199 -2.429 RESID 37 (D): CA 53.490 53.490 54.059 -0.570 RESID 37 (D): CB 40.490 40.490 40.903 -0.413 RESID 37 (D): H 7.679 7.679 8.378 -0.699 RESID 38 (D): N 116.030 116.030 116.405 -0.375 RESID 38 (D): HA 3.969 3.969 4.262 -0.293 RESID 38 (D): C 172.640 172.640 174.107 -1.467 RESID 38 (D): CA 55.550 55.550 55.215 0.335 RESID 38 (D): CB 36.360 36.360 39.854 -3.494 RESID 38 (D): H 8.368 8.368 7.928 0.440 RESID 39 (L): N 113.820 113.820 119.775 -5.955 RESID 39 (L): HA 5.232 5.232 5.476 -0.244 RESID 39 (L): C 177.910 177.910 174.715 3.195 RESID 39 (L): CA 52.750 52.750 53.744 -0.994 RESID 39 (L): CB 45.250 45.250 44.227 1.023 RESID 39 (L): H 7.086 7.086 7.349 -0.263 RESID 40 (V): N 122.460 122.460 127.535 -5.075 RESID 40 (V): HA 5.035 5.035 5.077 -0.042 RESID 40 (V): C 175.160 175.160 175.225 -0.065 RESID 40 (V): CA 62.090 62.090 60.259 1.831 RESID 40 (V): CB 34.410 34.410 34.042 0.368 RESID 40 (V): H 10.020 10.020 9.092 0.928 RESID 41 (S): N 121.400 121.400 119.191 2.209 RESID 41 (S): HA 5.077 5.077 4.831 0.246 RESID 41 (S): C 171.710 171.710 172.677 -0.967 RESID 41 (S): CA 56.500 56.500 57.095 -0.595 RESID 41 (S): CB 66.850 66.850 65.864 0.986 RESID 41 (S): H 8.858 8.858 9.319 -0.461 RESID 42 (G): N 108.790 108.790 106.471 2.319 RESID 42 (G): C 170.990 170.990 170.920 0.070 RESID 42 (G): CA 47.100 47.100 45.391 1.709 RESID 42 (G): H 7.738 7.738 8.037 -0.299 RESID 43 (E): N 117.740 117.740 118.090 -0.350 RESID 43 (E): HA 5.418 5.418 5.441 -0.023 RESID 43 (E): C 175.080 175.080 174.762 0.318 RESID 43 (E): CA 54.470 54.470 54.590 -0.120 RESID 43 (E): CB 34.550 34.550 33.781 0.769 RESID 43 (E): H 8.506 8.506 8.894 -0.388 RESID 44 (I): N 122.500 122.500 123.714 -1.214 RESID 44 (I): HA 5.020 5.020 4.441 0.579 RESID 44 (I): C 174.100 174.100 174.417 -0.317 RESID 44 (I): CA 59.930 59.930 60.408 -0.478 RESID 44 (I): CB 43.270 43.270 40.194 3.076 RESID 44 (I): H 9.355 9.355 9.164 0.192 RESID 45 (I): N 126.970 126.970 129.017 -2.047 RESID 45 (I): HA 4.211 4.211 4.441 -0.230 RESID 45 (I): C 173.920 173.920 173.888 0.032 RESID 45 (I): CA 60.690 60.690 59.594 1.096 RESID 45 (I): CB 41.580 41.580 39.351 2.229 RESID 45 (I): H 9.053 9.053 9.080 -0.027 RESID 46 (A): N 128.540 128.540 130.876 -2.336 RESID 46 (A): HA 4.950 4.950 4.877 0.073 RESID 46 (A): C 173.270 173.270 175.041 -1.771 RESID 46 (A): CA 50.840 50.840 50.065 0.775 RESID 46 (A): CB 21.020 21.020 20.821 0.199 RESID 46 (A): H 8.611 8.611 9.052 -0.441 RESID 47 (A): N 124.920 124.920 126.161 -1.241 RESID 47 (A): HA 5.210 5.210 4.828 0.382 RESID 47 (A): C 173.720 173.720 174.950 -1.230 RESID 47 (A): CA 51.160 51.160 50.328 0.832 RESID 47 (A): CB 24.340 24.340 22.211 2.129 RESID 47 (A): H 9.068 9.068 9.069 -0.001 RESID 48 (A): N 120.770 120.770 125.949 -5.179 RESID 48 (A): HA 5.609 5.609 5.080 0.529 RESID 48 (A): C 173.850 173.850 175.774 -1.924 RESID 48 (A): CA 51.160 51.160 50.050 1.110 RESID 48 (A): CB 23.920 23.920 23.031 0.889 RESID 48 (A): H 9.460 9.460 9.112 0.348 RESID 53 (S): C 174.960 174.960 175.067 -0.107 RESID 53 (S): CA 61.450 61.450 60.788 0.663 RESID 53 (S): CB 63.490 63.490 62.871 0.619 RESID 54 (K): N 120.010 120.010 118.745 1.265 RESID 54 (K): HA 4.434 4.434 4.393 0.041 RESID 54 (K): C 176.020 176.020 176.170 -0.150 RESID 54 (K): CA 55.670 55.670 55.968 -0.298 RESID 54 (K): CB 32.790 32.790 32.806 -0.016 RESID 54 (K): H 8.065 8.065 7.835 0.230 RESID 55 (D): N 121.500 121.500 120.759 0.741 RESID 55 (D): HA 4.570 4.570 4.674 -0.104 RESID 55 (D): C 176.210 176.210 175.825 0.385 RESID 55 (D): CA 54.590 54.590 54.719 -0.129 RESID 55 (D): CB 42.120 42.120 41.670 0.450 RESID 55 (D): H 7.342 7.342 7.729 -0.387 RESID 56 (T): N 115.620 115.620 119.722 -4.102 RESID 56 (T): HA 4.351 4.351 4.459 -0.108 RESID 56 (T): C 175.850 175.850 173.532 2.318 RESID 56 (T): CA 61.770 61.770 60.729 1.041 RESID 56 (T): CB 69.370 69.370 69.786 -0.416 RESID 56 (T): H 8.279 8.279 8.289 -0.010 RESID 57 (G): N 109.740 109.740 109.513 0.227 RESID 57 (G): C 171.580 171.580 171.984 -0.404 RESID 57 (G): CA 45.570 45.570 44.778 0.792 RESID 57 (G): H 8.392 8.392 7.621 0.771 RESID 58 (P): HA 4.242 4.242 4.381 -0.139 RESID 58 (P): C 175.250 175.250 176.596 -1.346 RESID 58 (P): CA 63.580 63.580 63.038 0.542 RESID 58 (P): CB 32.650 32.650 32.132 0.518 RESID 59 (A): N 125.720 125.720 127.148 -1.428 RESID 59 (A): HA 4.551 4.551 4.703 -0.152 RESID 59 (A): C 177.290 177.290 177.287 0.003 RESID 59 (A): CA 50.910 50.910 50.575 0.334 RESID 59 (A): CB 21.770 21.770 20.579 1.191 RESID 59 (A): H 8.519 8.519 8.462 0.057 RESID 60 (L): N 121.740 121.740 122.205 -0.465 RESID 60 (L): HA 4.784 4.784 4.512 0.272 RESID 60 (L): C 175.420 175.420 177.217 -1.797 RESID 60 (L): CA 53.280 53.280 53.663 -0.384 RESID 60 (L): CB 42.590 42.590 43.610 -1.020 RESID 60 (L): H 8.363 8.363 7.909 0.454 RESID 61 (D): N 117.480 117.480 121.604 -4.124 RESID 61 (D): HA 4.559 4.559 4.700 -0.141 RESID 61 (D): C 177.190 177.190 176.687 0.503 RESID 61 (D): CA 53.890 53.890 53.463 0.427 RESID 61 (D): CB 41.170 41.170 40.746 0.424 RESID 61 (D): H 7.758 7.758 8.767 -1.009 RESID 62 (G): N 109.820 109.820 111.878 -2.058 RESID 62 (G): C 173.360 173.360 173.365 -0.005 RESID 62 (G): CA 45.130 45.130 44.778 0.352 RESID 62 (G): H 8.656 8.656 7.949 0.707 RESID 63 (D): N 121.160 121.160 124.670 -3.510 RESID 63 (D): HA 4.502 4.502 4.721 -0.219 RESID 63 (D): C 176.020 176.020 174.505 1.515 RESID 63 (D): CA 55.100 55.100 53.781 1.319 RESID 63 (D): CB 41.720 41.720 42.276 -0.556 RESID 63 (D): H 8.099 8.099 7.720 0.379 RESID 64 (V): N 114.530 114.530 119.853 -5.323 RESID 64 (V): HA 4.441 4.441 4.533 -0.092 RESID 64 (V): C 175.410 175.410 174.315 1.095 RESID 64 (V): CA 57.510 57.510 58.467 -0.957 RESID 64 (V): CB 33.800 33.800 32.920 0.880 RESID 64 (V): H 7.721 7.721 7.671 0.050 RESID 65 (P): HA 4.475 4.475 4.248 0.227 RESID 66 (F): N 113.770 113.770 114.492 -0.722 RESID 66 (F): HA 5.285 5.285 4.890 0.395 RESID 66 (F): H 5.717 5.717 7.717 -2.000 RESID 67 (S): N 116.550 116.550 117.959 -1.409 RESID 67 (S): HA 4.037 4.037 4.090 -0.053 RESID 67 (S): C 175.300 175.300 176.525 -1.225 RESID 67 (S): CA 63.030 63.030 61.743 1.287 RESID 67 (S): H 7.521 7.521 7.813 -0.292 RESID 68 (Q): N 120.360 120.360 118.496 1.864 RESID 68 (Q): HA 4.421 4.421 4.298 0.123 RESID 68 (Q): C 177.110 177.110 176.532 0.578 RESID 68 (Q): CA 58.130 58.130 57.871 0.259 RESID 68 (Q): CB 27.340 27.340 27.588 -0.248 RESID 68 (Q): H 9.197 9.197 8.549 0.648 RESID 69 (K): N 118.620 118.620 118.524 0.096 RESID 69 (K): HA 4.598 4.598 4.519 0.079 RESID 69 (K): C 175.180 175.180 175.033 0.147 RESID 69 (K): CA 57.480 57.480 56.315 1.165 RESID 69 (K): CB 34.170 34.170 33.868 0.302 RESID 69 (K): H 8.465 8.465 8.325 0.140 RESID 70 (V): N 117.230 117.230 118.567 -1.337 RESID 70 (V): HA 4.979 4.979 4.784 0.195 RESID 70 (V): C 173.500 173.500 173.847 -0.347 RESID 70 (V): CA 60.820 60.820 60.018 0.802 RESID 70 (V): CB 35.320 35.320 34.010 1.310 RESID 70 (V): H 7.585 7.585 7.707 -0.122 RESID 71 (A): N 129.280 129.280 133.060 -3.780 RESID 71 (A): HA 4.936 4.936 4.803 0.133 RESID 71 (A): C 177.020 177.020 175.982 1.038 RESID 71 (A): CA 51.320 51.320 50.636 0.684 RESID 71 (A): CB 21.190 21.190 19.995 1.194 RESID 71 (A): H 9.009 9.009 9.282 -0.273 RESID 72 (V): N 127.330 127.330 126.093 1.237 RESID 72 (V): HA 5.163 5.163 4.996 0.167 RESID 72 (V): C 175.860 175.860 175.943 -0.083 RESID 72 (V): CA 61.880 61.880 62.116 -0.236 RESID 72 (V): CB 33.630 33.630 32.929 0.701 RESID 72 (V): H 9.082 9.082 8.555 0.527 RESID 73 (S): N 122.040 122.040 122.307 -0.267 RESID 73 (S): HA 4.951 4.951 4.873 0.078 RESID 73 (S): C 173.460 173.460 172.325 1.135 RESID 73 (S): CA 57.220 57.220 56.531 0.689 RESID 73 (S): CB 66.700 66.700 65.241 1.459 RESID 73 (S): H 9.520 9.520 9.252 0.268 RESID 74 (N): N 119.030 119.030 120.311 -1.281 RESID 74 (N): HA 5.005 5.005 4.891 0.114 RESID 74 (N): C 174.040 174.040 174.197 -0.157 RESID 74 (N): CA 54.590 54.590 53.502 1.087 RESID 74 (N): CB 39.580 39.580 39.619 -0.039 RESID 74 (N): H 8.713 8.713 8.556 0.157 RESID 75 (Y): N 124.580 124.580 128.026 -3.446 RESID 75 (Y): HA 4.582 4.582 4.695 -0.113 RESID 75 (Y): C 173.570 173.570 173.505 0.065 RESID 75 (Y): CA 57.480 57.480 56.885 0.595 RESID 75 (Y): CB 42.490 42.490 40.802 1.688 RESID 75 (Y): H 8.409 8.409 9.243 -0.834 RESID 76 (D): N 128.860 128.860 126.593 2.267 RESID 76 (D): HA 5.093 5.093 5.238 -0.145 RESID 76 (D): C 174.750 174.750 174.654 0.096 RESID 76 (D): CA 53.420 53.420 52.887 0.533 RESID 76 (D): CB 41.880 41.880 42.225 -0.345 RESID 76 (D): H 8.057 8.057 8.233 -0.176 RESID 77 (S): N 117.800 117.800 118.227 -0.427 RESID 77 (S): HA 4.373 4.373 4.383 -0.010 RESID 77 (S): C 174.680 174.680 173.127 1.553 RESID 77 (S): CA 58.980 58.980 58.041 0.938 RESID 77 (S): CB 65.220 65.220 64.290 0.930 RESID 77 (S): H 7.594 7.594 7.934 -0.340 RESID 78 (D): N 123.410 123.410 123.014 0.396 RESID 78 (D): HA 4.347 4.347 4.518 -0.171 RESID 78 (D): C 174.720 174.720 176.169 -1.449 RESID 78 (D): CA 55.970 55.970 55.373 0.597 RESID 78 (D): CB 40.190 40.190 40.649 -0.459 RESID 78 (D): H 9.089 9.089 8.969 0.120 RESID 79 (G): N 105.240 105.240 103.707 1.533 RESID 79 (G): C 173.930 173.930 174.078 -0.148 RESID 79 (G): CA 45.420 45.420 45.236 0.183 RESID 79 (G): H 8.631 8.631 8.249 0.382 RESID 80 (Y): N 118.850 118.850 119.468 -0.618 RESID 80 (Y): HA 4.408 4.408 4.890 -0.482 RESID 80 (Y): C 175.200 175.200 174.673 0.527 RESID 80 (Y): CA 58.260 58.260 57.979 0.281 RESID 80 (Y): CB 40.730 40.730 40.971 -0.241 RESID 80 (Y): H 8.228 8.228 7.914 0.314 RESID 81 (V): N 114.830 114.830 115.355 -0.525 RESID 81 (V): HA 5.346 5.346 5.495 -0.149 RESID 81 (V): C 175.580 175.580 175.201 0.379 RESID 81 (V): CA 59.310 59.310 59.291 0.019 RESID 81 (V): CB 35.590 35.590 34.209 1.381 RESID 81 (V): H 9.058 9.058 9.037 0.021 RESID 82 (G): N 110.680 110.680 114.301 -3.621 RESID 82 (G): C 174.230 174.230 172.401 1.829 RESID 82 (G): CA 46.930 46.930 46.056 0.874 RESID 82 (G): H 8.439 8.439 9.278 -0.839 RESID 83 (S): N 122.560 122.560 115.337 7.223 RESID 83 (S): HA 5.473 5.473 5.480 -0.007 RESID 83 (S): C 169.920 169.920 172.545 -2.625 RESID 83 (S): CA 58.130 58.130 57.562 0.568 RESID 83 (S): CB 67.720 67.720 67.435 0.285 RESID 83 (S): H 9.289 9.289 8.684 0.605 RESID 84 (Q): N 121.660 121.660 119.341 2.319 RESID 84 (Q): HA 5.439 5.439 5.614 -0.175 RESID 84 (Q): C 173.290 173.290 174.149 -0.859 RESID 84 (Q): CA 53.350 53.350 53.241 0.109 RESID 84 (Q): CB 32.750 32.750 33.322 -0.572 RESID 84 (Q): H 9.227 9.227 9.293 -0.066 RESID 85 (A): N 125.650 125.650 126.099 -0.449 RESID 85 (A): HA 5.647 5.647 5.127 0.520 RESID 85 (A): C 175.950 175.950 175.618 0.332 RESID 85 (A): CA 50.070 50.070 50.428 -0.358 RESID 85 (A): CB 23.150 23.150 21.092 2.058 RESID 85 (A): H 9.565 9.565 9.164 0.401 RESID 86 (V): N 120.460 120.460 126.767 -6.307 RESID 86 (V): HA 4.892 4.892 4.746 0.146 RESID 86 (V): C 175.330 175.330 174.863 0.467 RESID 86 (V): CA 61.020 61.020 61.277 -0.257 RESID 86 (V): CB 34.580 34.580 32.446 2.134 RESID 86 (V): H 8.831 8.831 9.210 -0.379 RESID 87 (F): N 122.820 122.820 125.789 -2.969 RESID 87 (F): HA 6.118 6.118 5.839 0.279 RESID 87 (F): C 174.680 174.680 174.200 0.480 RESID 87 (F): CA 54.270 54.270 54.620 -0.350 RESID 87 (F): CB 42.700 42.700 42.762 -0.062 RESID 87 (F): H 8.367 8.367 9.008 -0.641 RESID 88 (S): N 114.380 114.380 114.548 -0.168 RESID 88 (S): HA 4.943 4.943 4.885 0.058 RESID 88 (S): C 172.100 172.100 173.299 -1.199 RESID 88 (S): CA 57.410 57.410 57.559 -0.149 RESID 88 (S): CB 66.090 66.090 66.680 -0.590 RESID 88 (S): H 8.317 8.317 8.978 -0.661 RESID 89 (D): N 120.080 120.080 118.067 2.013 RESID 89 (D): HA 4.026 4.026 4.275 -0.249 RESID 89 (D): C 175.650 175.650 175.516 0.134 RESID 89 (D): CA 56.040 56.040 55.878 0.162 RESID 89 (D): CB 38.980 38.980 39.798 -0.818 RESID 89 (D): H 8.373 8.373 8.534 -0.161 RESID 90 (L): N 120.920 120.920 117.965 2.955 RESID 90 (L): HA 4.327 4.327 5.172 -0.845 RESID 90 (L): C 177.990 177.990 177.266 0.724 RESID 90 (L): CA 55.910 55.910 54.253 1.657 RESID 90 (L): CB 42.610 42.610 43.856 -1.246 RESID 90 (L): H 9.440 9.440 8.517 0.923 RESID 91 (T): N 110.970 110.970 114.897 -3.927 RESID 91 (T): HA 4.652 4.652 5.310 -0.658 RESID 91 (T): C 176.640 176.640 176.441 0.199 RESID 91 (T): CA 60.620 60.620 59.239 1.381 RESID 91 (T): CB 70.760 70.760 71.188 -0.428 RESID 91 (T): H 8.745 8.745 8.491 0.254 RESID 92 (F): N 119.220 119.220 125.954 -6.734 RESID 92 (F): HA 4.320 4.320 4.099 0.221 RESID 92 (F): C 178.830 178.830 175.938 2.892 RESID 92 (F): CA 58.200 58.200 61.504 -3.304 RESID 92 (F): CB 36.020 36.020 39.282 -3.262 RESID 92 (F): H 9.378 9.378 9.651 -0.273 RESID 93 (A): N 118.700 118.700 119.814 -1.114 RESID 93 (A): HA 4.234 4.234 4.040 0.194 RESID 93 (A): C 179.900 179.900 178.757 1.143 RESID 93 (A): CA 54.270 54.270 54.249 0.021 RESID 93 (A): CB 19.170 19.170 18.522 0.648 RESID 93 (A): H 8.036 8.036 8.236 -0.200 RESID 94 (E): N 118.280 118.280 117.918 0.362 RESID 94 (E): HA 3.966 3.966 4.007 -0.041 RESID 94 (E): C 177.370 177.370 178.223 -0.853 RESID 94 (E): CA 58.000 58.000 57.426 0.574 RESID 94 (E): CB 30.250 30.250 29.268 0.982 RESID 94 (E): H 7.455 7.455 7.622 -0.167 RESID 95 (L): N 117.740 117.740 122.413 -4.673 RESID 95 (L): HA 3.840 3.840 3.959 -0.119 RESID 95 (L): C 177.290 177.290 175.249 2.041 RESID 95 (L): CA 59.900 59.900 59.388 0.513 RESID 95 (L): H 7.121 7.121 7.241 -0.120 RESID 96 (P): C 179.870 179.870 178.803 1.067 RESID 96 (P): CA 65.800 65.800 65.540 0.260 RESID 96 (P): CB 31.600 31.600 30.976 0.624 RESID 97 (Q): N 114.090 114.090 117.803 -3.713 RESID 97 (Q): HA 4.187 4.187 4.123 0.064 RESID 97 (Q): C 177.900 177.900 178.450 -0.550 RESID 97 (Q): CA 57.670 57.670 58.536 -0.866 RESID 97 (Q): CB 29.000 29.000 28.705 0.295 RESID 97 (Q): H 7.787 7.787 7.893 -0.106 RESID 98 (L): N 119.820 119.820 119.977 -0.157 RESID 98 (L): HA 3.915 3.915 4.299 -0.384 RESID 98 (L): C 178.030 178.030 177.365 0.665 RESID 98 (L): CA 57.670 57.670 57.452 0.218 RESID 98 (L): CB 42.440 42.440 41.638 0.802 RESID 98 (L): H 8.086 8.086 8.028 0.058 RESID 99 (A): N 118.210 118.210 120.497 -2.287 RESID 99 (A): HA 3.807 3.807 3.974 -0.167 RESID 99 (A): C 177.090 177.090 179.653 -2.563 RESID 99 (A): CA 54.730 54.730 54.787 -0.057 RESID 99 (A): CB 18.400 18.400 17.957 0.443 RESID 99 (A): H 7.349 7.349 7.304 0.045 RESID 100 (N): N 112.410 112.410 117.522 -5.112 RESID 100 (N): HA 4.374 4.374 4.368 0.006 RESID 100 (N): C 176.240 176.240 177.395 -1.155 RESID 100 (N): CA 54.270 54.270 55.959 -1.689 RESID 100 (N): CB 38.620 38.620 37.724 0.896 RESID 100 (N): H 7.443 7.443 7.737 -0.294 RESID 101 (M): N 115.650 115.650 118.515 -2.865 RESID 101 (M): HA 3.738 3.738 4.015 -0.277 RESID 101 (M): C 176.070 176.070 178.663 -2.593 RESID 101 (M): CA 59.510 59.510 59.165 0.345 RESID 101 (M): CB 35.170 35.170 32.312 2.858 RESID 101 (M): H 7.733 7.733 7.620 0.113 RESID 102 (N): N 114.600 114.600 117.199 -2.599 RESID 102 (N): HA 4.832 4.832 4.394 0.438 RESID 102 (N): C 174.870 174.870 177.406 -2.536 RESID 102 (N): CA 53.610 53.610 56.121 -2.511 RESID 102 (N): CB 42.930 42.930 38.451 4.479 RESID 102 (N): H 7.189 7.189 7.836 -0.647 RESID 103 (S): C 175.690 175.690 176.057 -0.367 RESID 103 (S): CA 61.540 61.540 61.788 -0.248 RESID 103 (S): CB 63.350 63.350 62.666 0.684 RESID 104 (D): N 121.490 121.490 121.939 -0.449 RESID 104 (D): HA 4.750 4.750 4.441 0.309 RESID 104 (D): C 176.290 176.290 177.049 -0.759 RESID 104 (D): CA 56.560 56.560 56.477 0.083 RESID 104 (D): CB 41.330 41.330 40.943 0.387 RESID 104 (D): H 8.761 8.761 7.856 0.905 RESID 105 (A): N 121.330 121.330 119.257 2.073 RESID 105 (A): HA 4.352 4.352 4.461 -0.109 RESID 105 (A): C 175.950 175.950 177.235 -1.285 RESID 105 (A): CA 51.970 51.970 52.587 -0.617 RESID 105 (A): CB 18.890 18.890 20.011 -1.121 RESID 105 (A): H 7.847 7.847 7.758 0.089 RESID 106 (A): N 120.580 120.580 121.273 -0.693 RESID 106 (A): HA 4.117 4.117 4.596 -0.479 RESID 106 (A): C 178.440 178.440 177.948 0.492 RESID 106 (A): CA 54.460 54.460 52.048 2.412 RESID 106 (A): CB 19.200 19.200 20.381 -1.181 RESID 106 (A): H 7.183 7.183 7.438 -0.255 RESID 107 (G): N 106.130 106.130 106.773 -0.643 RESID 107 (G): C 174.310 174.310 173.144 1.166 RESID 107 (G): CA 45.750 45.750 45.280 0.470 RESID 107 (G): H 8.554 8.554 8.163 0.391 RESID 108 (V): N 121.330 121.330 119.510 1.820 RESID 108 (V): HA 4.525 4.525 4.726 -0.201 RESID 108 (V): C 174.360 174.360 174.353 0.007 RESID 108 (V): CA 61.740 61.740 60.016 1.724 RESID 108 (V): CB 32.950 32.950 34.323 -1.373 RESID 108 (V): H 7.806 7.806 7.452 0.354 RESID 109 (N): N 124.120 124.120 126.878 -2.758 RESID 109 (N): HA 4.991 4.991 4.857 0.134 RESID 109 (N): C 172.880 172.880 173.596 -0.716 RESID 109 (N): CA 52.830 52.830 51.650 1.181 RESID 109 (N): CB 42.690 42.690 40.544 2.146 RESID 109 (N): H 8.617 8.617 8.931 -0.314 RESID 110 (L): N 124.250 124.250 127.544 -3.294 RESID 110 (L): HA 4.768 4.768 4.868 -0.100 RESID 110 (L): C 173.470 173.470 176.609 -3.139 RESID 110 (L): CA 54.990 54.990 54.375 0.615 RESID 110 (L): CB 45.600 45.600 42.842 2.758 RESID 110 (L): H 7.885 7.885 8.607 -0.722 RESID 111 (S): N 116.380 116.380 121.640 -5.260 RESID 111 (S): HA 4.711 4.711 4.743 -0.032 RESID 111 (S): C 172.350 172.350 173.218 -0.868 RESID 111 (S): CA 56.890 56.890 57.431 -0.541 RESID 111 (S): CB 66.410 66.410 62.865 3.545 RESID 111 (S): H 8.681 8.681 9.009 -0.328 RESID 112 (L): N 125.080 125.080 122.428 2.652 RESID 112 (L): HA 5.078 5.078 5.575 -0.497 RESID 112 (L): C 174.950 174.950 175.934 -0.984 RESID 112 (L): CA 53.480 53.480 53.437 0.043 RESID 112 (L): CB 46.060 46.060 45.856 0.204 RESID 112 (L): H 8.482 8.482 8.295 0.187 RESID 113 (R): N 119.310 119.310 120.461 -1.151 RESID 113 (R): HA 4.835 4.835 4.879 -0.044 RESID 113 (R): C 173.170 173.170 174.206 -1.036 RESID 113 (R): CA 54.530 54.530 54.613 -0.083 RESID 113 (R): CB 34.090 34.090 35.255 -1.165 RESID 113 (R): H 8.471 8.471 9.265 -0.794 RESID 114 (R): N 122.950 122.950 122.596 0.354 RESID 114 (R): HA 5.274 5.274 4.550 0.724 RESID 114 (R): C 175.810 175.810 175.485 0.325 RESID 114 (R): CA 54.660 54.660 54.970 -0.310 RESID 114 (R): CB 32.870 32.870 29.831 3.039 RESID 114 (R): H 8.976 8.976 8.835 0.141 RESID 115 (N): N 126.960 126.960 126.507 0.453 RESID 115 (N): HA 4.912 4.912 4.809 0.103 RESID 115 (N): C 175.230 175.230 175.478 -0.248 RESID 115 (N): CA 51.910 51.910 51.891 0.019 RESID 115 (N): CB 39.970 39.970 39.332 0.638 RESID 115 (N): H 9.446 9.446 8.856 0.590 RESID 116 (G): N 116.850 116.850 117.108 -0.258 RESID 116 (G): H 9.171 9.171 8.406 0.765 RESID 117 (N): N 125.360 125.360 121.279 4.081 RESID 117 (N): HA 4.425 4.425 4.894 -0.469 RESID 117 (N): C 172.050 172.050 173.610 -1.560 RESID 117 (N): CA 53.090 53.090 52.429 0.661 RESID 117 (N): CB 38.690 38.690 40.569 -1.879 RESID 117 (N): H 8.802 8.802 8.075 0.727 RESID 118 (I): N 118.420 118.420 115.693 2.727 RESID 118 (I): HA 4.613 4.613 4.653 -0.040 RESID 118 (I): C 174.560 174.560 173.397 1.163 RESID 118 (I): CA 60.160 60.160 59.764 0.396 RESID 118 (I): CB 40.180 40.180 41.158 -0.978 RESID 118 (I): H 7.661 7.661 7.956 -0.295 RESID 119 (V): N 127.270 127.270 123.507 3.763 RESID 119 (V): HA 4.778 4.778 4.813 -0.035 RESID 119 (V): C 174.400 174.400 175.301 -0.901 RESID 119 (V): CA 62.130 62.130 61.132 0.998 RESID 119 (V): CB 34.290 34.290 33.780 0.510 RESID 119 (V): H 8.921 8.921 9.064 -0.143 RESID 120 (I): N 125.190 125.190 122.371 2.819 RESID 120 (I): HA 4.642 4.642 4.843 -0.201 RESID 120 (I): C 174.760 174.760 173.746 1.014 RESID 120 (I): CA 61.080 61.080 59.505 1.575 RESID 120 (I): CB 42.340 42.340 40.211 2.129 RESID 120 (I): H 8.966 8.966 9.218 -0.252 RESID 121 (L): N 130.790 130.790 127.144 3.646 RESID 121 (L): HA 5.255 5.255 5.079 0.176 RESID 121 (L): C 175.620 175.620 174.424 1.196 RESID 121 (L): CA 53.870 53.870 53.591 0.279 RESID 121 (L): CB 45.380 45.380 45.425 -0.045 RESID 121 (L): H 9.469 9.469 9.021 0.448 RESID 122 (E): N 127.240 127.240 126.685 0.555 RESID 122 (E): HA 5.065 5.065 5.059 0.006 RESID 122 (E): C 175.150 175.150 174.511 0.639 RESID 122 (E): CA 55.380 55.380 54.492 0.888 RESID 122 (E): CB 33.820 33.820 34.195 -0.375 RESID 122 (E): H 8.737 8.737 9.033 -0.296 RESID 123 (G): N 110.660 110.660 111.652 -0.992 RESID 123 (G): C 172.210 172.210 171.843 0.367 RESID 123 (G): CA 45.360 45.360 44.951 0.409 RESID 123 (G): H 8.926 8.926 9.151 -0.225 RESID 124 (R): N 122.760 122.760 123.403 -0.643 RESID 124 (R): HA 4.971 4.971 4.899 0.072 RESID 124 (R): C 173.450 173.450 174.256 -0.806 RESID 124 (R): CA 55.640 55.640 54.387 1.253 RESID 124 (R): CB 34.020 34.020 34.030 -0.010 RESID 124 (R): H 8.960 8.960 8.742 0.218 RESID 125 (A): N 125.310 125.310 126.047 -0.737 RESID 125 (A): HA 4.802 4.802 4.936 -0.134 RESID 125 (A): C 174.180 174.180 176.147 -1.967 RESID 125 (A): CA 51.060 51.060 49.990 1.070 RESID 125 (A): CB 22.120 22.120 21.526 0.594 RESID 125 (A): H 8.798 8.798 8.388 0.410 RESID 126 (D): N 122.090 122.090 126.819 -4.729 RESID 126 (D): HA 4.685 4.685 4.863 -0.178 RESID 126 (D): C 175.550 175.550 175.470 0.080 RESID 126 (D): CA 53.550 53.550 54.759 -1.209 RESID 126 (D): CB 40.850 40.850 40.568 0.282 RESID 126 (D): H 8.538 8.538 8.549 -0.011 RESID 127 (L): N 126.040 126.040 119.129 6.911 RESID 127 (L): HA 4.715 4.715 4.922 -0.207 RESID 127 (L): C 179.010 179.010 177.161 1.849 RESID 127 (L): CA 54.920 54.920 54.777 0.143 RESID 127 (L): CB 40.180 40.180 42.332 -2.152 RESID 127 (L): H 7.633 7.633 7.432 0.201 RESID 128 (T): N 117.300 117.300 115.259 2.041 RESID 128 (T): HA 3.431 3.431 4.157 -0.726 RESID 128 (T): C 176.060 176.060 176.257 -0.197 RESID 128 (T): CA 66.910 66.910 65.392 1.518 RESID 128 (T): CB 69.320 69.320 68.312 1.008 RESID 128 (T): H 8.946 8.946 8.234 0.712 RESID 129 (S): N 114.130 114.130 116.169 -2.039 RESID 129 (S): HA 4.438 4.438 4.501 -0.063 RESID 129 (S): C 173.830 173.830 173.914 -0.084 RESID 129 (S): CA 58.980 58.980 57.536 1.444 RESID 129 (S): CB 63.840 63.840 62.658 1.182 RESID 129 (S): H 8.562 8.562 8.050 0.512 RESID 130 (V): N 122.310 122.310 121.600 0.710 RESID 130 (V): HA 4.022 4.022 3.848 0.174 RESID 130 (V): C 175.000 175.000 176.334 -1.334 RESID 130 (V): CA 62.590 62.590 63.378 -0.788 RESID 130 (V): CB 31.930 31.930 33.203 -1.272 RESID 130 (V): H 7.425 7.425 7.147 0.278 RESID 133 (P): C 177.250 177.250 176.268 0.982 RESID 133 (P): CA 64.420 64.420 63.753 0.667 RESID 133 (P): CB 32.260 32.260 32.161 0.099 RESID 134 (D): N 117.360 117.360 115.635 1.725 RESID 134 (D): HA 4.846 4.846 4.690 0.156 RESID 134 (D): C 175.760 175.760 175.364 0.396 RESID 134 (D): CA 53.940 53.940 54.994 -1.054 RESID 134 (D): CB 41.870 41.870 41.294 0.576 RESID 134 (D): H 8.348 8.348 8.307 0.041 RESID 135 (A): N 123.540 123.540 121.993 1.547 RESID 135 (A): HA 4.283 4.283 4.998 -0.715 RESID 135 (A): C 176.200 176.200 176.269 -0.069 RESID 135 (A): CA 54.270 54.270 50.682 3.588 RESID 135 (A): CB 19.890 19.890 20.183 -0.293 RESID 135 (A): H 7.338 7.338 7.138 0.200 RESID 136 (D): N 124.730 124.730 124.849 -0.119 RESID 136 (D): HA 4.669 4.669 4.931 -0.262 RESID 136 (D): C 173.480 173.480 175.491 -2.011 RESID 136 (D): CA 53.220 53.220 53.843 -0.623 RESID 136 (D): CB 42.540 42.540 43.084 -0.544 RESID 136 (D): H 8.066 8.066 8.383 -0.317 RESID 137 (V): N 125.150 125.150 123.645 1.505 RESID 137 (V): HA 5.207 5.207 4.755 0.452 RESID 137 (V): C 174.550 174.550 174.997 -0.447 RESID 137 (V): CA 61.020 61.020 61.212 -0.192 RESID 137 (V): CB 33.350 33.350 32.520 0.830 RESID 137 (V): H 8.764 8.764 9.083 -0.319 RESID 138 (E): N 126.880 126.880 128.793 -1.913 RESID 138 (E): HA 5.424 5.424 5.388 0.036 RESID 138 (E): C 173.470 173.470 174.782 -1.312 RESID 138 (E): CA 55.250 55.250 54.860 0.390 RESID 138 (E): CB 36.250 36.250 31.999 4.251 RESID 138 (E): H 8.521 8.521 9.347 -0.826 RESID 139 (L): N 126.920 126.920 128.867 -1.947 RESID 139 (L): HA 5.597 5.597 5.308 0.289 RESID 139 (L): C 174.620 174.620 175.095 -0.475 RESID 139 (L): CA 53.480 53.480 53.552 -0.072 RESID 139 (L): CB 46.330 46.330 44.723 1.607 RESID 139 (L): H 8.917 8.917 9.185 -0.268 RESID 140 (T): N 124.170 124.170 124.419 -0.249 RESID 140 (T): HA 5.452 5.452 5.286 0.166 RESID 140 (T): C 173.350 173.350 173.128 0.222 RESID 140 (T): CA 62.520 62.520 61.501 1.020 RESID 140 (T): CB 71.080 71.080 71.054 0.026 RESID 140 (T): H 9.026 9.026 9.476 -0.450 RESID 141 (V): N 126.100 126.100 127.231 -1.131 RESID 141 (V): HA 4.803 4.803 5.432 -0.629 RESID 141 (V): C 172.450 172.450 174.008 -1.558 RESID 141 (V): CA 61.150 61.150 60.030 1.120 RESID 141 (V): CB 35.100 35.100 34.352 0.748 RESID 141 (V): H 9.670 9.670 9.354 0.316 RESID 142 (A): N 129.650 129.650 130.159 -0.509 RESID 142 (A): HA 5.301 5.301 4.877 0.424 RESID 142 (A): C 175.870 175.870 175.464 0.406 RESID 142 (A): CA 50.470 50.470 49.989 0.482 RESID 142 (A): CB 21.710 21.710 21.542 0.168 RESID 142 (A): H 8.770 8.770 9.206 -0.436 RESID 143 (F): N 120.760 120.760 118.904 1.856 RESID 143 (F): HA 4.665 4.665 5.648 -0.983 RESID 143 (F): C 174.760 174.760 173.934 0.826 RESID 143 (F): CA 56.490 56.490 54.325 2.165 RESID 143 (F): CB 41.260 41.260 41.639 -0.379 RESID 143 (F): H 9.313 9.313 8.822 0.491 RESID 144 (P): HA 4.607 4.607 4.507 0.100 RESID 144 (P): C 174.230 174.230 175.851 -1.621 RESID 144 (P): CA 63.440 63.440 63.214 0.226 RESID 144 (P): CB 30.500 30.500 29.720 0.780 RESID 145 (A): N 119.630 119.630 122.187 -2.557 RESID 145 (A): HA 4.407 4.407 4.588 -0.181 RESID 145 (A): C 174.040 174.040 175.697 -1.657 RESID 145 (A): CA 50.400 50.400 51.120 -0.720 RESID 145 (A): CB 23.810 23.810 20.767 3.043 RESID 145 (A): H 7.234 7.234 8.222 -0.988 RESID 146 (A): N 117.290 117.290 120.533 -3.243 RESID 146 (A): HA 3.677 3.677 4.794 -1.117 RESID 146 (A): C 177.360 177.360 174.999 2.361 RESID 146 (A): CA 53.220 53.220 52.273 0.948 RESID 146 (A): CB 18.670 18.670 21.024 -2.354 RESID 146 (A): H 8.190 8.190 8.012 0.178 RESID 147 (V): N 120.660 120.660 122.514 -1.854 RESID 147 (V): HA 3.971 3.971 4.249 -0.278 RESID 147 (V): C 177.840 177.840 175.407 2.433 RESID 147 (V): CA 62.520 62.520 61.864 0.656 RESID 147 (V): CB 32.600 32.600 33.978 -1.378 RESID 147 (V): H 8.153 8.153 8.904 -0.751 RESID 148 (T): N 121.820 121.820 122.640 -0.820 RESID 148 (T): HA 4.250 4.250 4.460 -0.210 RESID 148 (T): C 175.570 175.570 174.758 0.812 RESID 148 (T): CA 63.110 63.110 62.776 0.334 RESID 148 (T): CB 68.780 68.780 69.941 -1.161 RESID 148 (T): H 9.060 9.060 8.569 0.491 RESID 149 (S): N 114.900 114.900 117.194 -2.294 RESID 149 (S): HA 4.604 4.604 4.804 -0.200 RESID 149 (S): C 172.740 172.740 172.040 0.700 RESID 149 (S): CA 57.670 57.670 58.052 -0.382 RESID 149 (S): CB 65.060 65.060 65.659 -0.599 RESID 149 (S): H 7.277 7.277 8.016 -0.739 RESID 150 (T): N 117.480 117.480 117.253 0.227 RESID 150 (T): HA 5.180 5.180 4.660 0.520 RESID 150 (T): C 171.280 171.280 173.078 -1.798 RESID 150 (T): CA 60.880 60.880 60.318 0.562 RESID 150 (T): CB 68.780 68.780 70.477 -1.697 RESID 150 (T): H 8.391 8.391 8.561 -0.170 RESID 151 (N): N 122.630 122.630 124.127 -1.497 RESID 151 (N): HA 5.208 5.208 5.116 0.092 RESID 151 (N): C 176.840 176.840 174.182 2.658 RESID 151 (N): CA 52.370 52.370 51.893 0.477 RESID 151 (N): CB 38.760 38.760 39.394 -0.634 RESID 151 (N): H 8.258 8.258 8.780 -0.522 RESID 152 (G): N 112.460 112.460 111.046 1.414 RESID 152 (G): C 171.530 171.530 172.445 -0.915 RESID 152 (G): CA 42.610 42.610 45.393 -2.783 RESID 152 (G): H 8.936 8.936 8.121 0.815 RESID 153 (D): N 118.450 118.450 123.355 -4.905 RESID 153 (D): HA 4.641 4.641 4.925 -0.284 RESID 153 (D): C 175.820 175.820 175.001 0.819 RESID 153 (D): CA 53.480 53.480 53.481 -0.001 RESID 153 (D): CB 41.800 41.800 41.732 0.068 RESID 153 (D): H 8.152 8.152 7.888 0.264 RESID 154 (R): N 125.660 125.660 124.002 1.658 RESID 154 (R): HA 4.671 4.671 4.182 0.489 RESID 154 (R): C 176.270 176.270 175.694 0.576 RESID 154 (R): CA 55.970 55.970 56.488 -0.518 RESID 154 (R): CB 29.290 29.290 29.590 -0.300 RESID 154 (R): H 8.461 8.461 8.475 -0.014 RESID 155 (I): N 126.290 126.290 125.409 0.881 RESID 155 (I): HA 4.029 4.029 3.963 0.066 RESID 155 (I): C 176.730 176.730 176.768 -0.038 RESID 155 (I): CA 63.310 63.310 63.349 -0.039 RESID 155 (I): CB 37.940 37.940 38.628 -0.688 RESID 155 (I): H 8.199 8.199 8.652 -0.454 RESID 156 (E): N 119.650 119.650 117.347 2.303 RESID 156 (E): HA 4.663 4.663 4.693 -0.030 RESID 156 (E): C 174.910 174.910 175.144 -0.234 RESID 156 (E): CA 54.460 54.460 53.091 1.369 RESID 156 (E): CB 31.790 31.790 30.243 1.547 RESID 156 (E): H 8.380 8.380 8.050 0.330 RESID 157 (P): HA 4.120 4.120 4.449 -0.329 RESID 157 (P): C 177.710 177.710 176.385 1.325 RESID 157 (P): CA 66.910 66.910 64.624 2.286 RESID 157 (P): CB 31.380 31.380 31.863 -0.483 RESID 158 (E): N 112.170 112.170 115.203 -3.033 RESID 158 (E): HA 4.541 4.541 4.492 0.049 RESID 158 (E): C 174.890 174.890 174.261 0.629 RESID 158 (E): CA 57.080 57.080 55.623 1.457 RESID 158 (E): CB 30.370 30.370 30.523 -0.153 RESID 158 (E): H 8.514 8.514 8.701 -0.187 RESID 159 (V): N 118.090 118.090 119.635 -1.545 RESID 159 (V): HA 5.244 5.244 4.606 0.638 RESID 159 (V): C 174.260 174.260 173.695 0.565 RESID 159 (V): CA 61.870 61.870 61.098 0.772 RESID 159 (V): CB 35.240 35.240 34.909 0.331 RESID 159 (V): H 7.489 7.489 7.197 0.292 RESID 160 (V): N 124.000 124.000 126.052 -2.052 RESID 160 (V): HA 4.897 4.897 4.459 0.438 RESID 160 (V): C 172.900 172.900 173.301 -0.401 RESID 160 (V): CA 59.050 59.050 60.046 -0.996 RESID 160 (V): CB 35.040 35.040 35.612 -0.572 RESID 160 (V): H 9.061 9.061 8.840 0.221 RESID 161 (Q): N 124.850 124.850 122.586 2.264 RESID 161 (Q): HA 5.669 5.669 5.353 0.316 RESID 161 (Q): C 174.090 174.090 173.653 0.437 RESID 161 (Q): CA 53.870 53.870 53.737 0.133 RESID 161 (Q): CB 36.590 36.590 33.375 3.215 RESID 161 (Q): H 8.729 8.729 8.446 0.283 RESID 162 (W): N 125.290 125.290 124.089 1.201 RESID 162 (W): HA 4.932 4.932 5.093 -0.161 RESID 162 (W): C 174.970 174.970 175.297 -0.327 RESID 162 (W): CA 58.980 58.980 55.955 3.025 RESID 162 (W): CB 33.210 33.210 33.374 -0.164 RESID 162 (W): H 9.737 9.737 9.397 0.340 RESID 163 (K): N 124.450 124.450 122.471 1.979 RESID 163 (K): HA 4.949 4.949 4.899 0.050 RESID 163 (K): C 176.600 176.600 175.968 0.632 RESID 163 (K): CA 55.380 55.380 55.303 0.077 RESID 163 (K): CB 32.200 32.200 32.855 -0.655 RESID 163 (K): H 8.607 8.607 8.633 -0.026 RESID 164 (L): N 126.720 126.720 127.560 -0.840 RESID 164 (L): HA 4.412 4.412 4.416 -0.004 RESID 164 (L): C 176.240 176.240 175.642 0.598 RESID 164 (L): CA 55.710 55.710 54.507 1.203 RESID 164 (L): CB 42.070 42.070 41.504 0.566 RESID 164 (L): H 8.421 8.421 9.274 -0.853 RESID 165 (K): N 124.100 124.100 125.681 -1.581 RESID 165 (K): HA 4.567 4.567 5.303 -0.736 RESID 165 (K): C 174.700 174.700 174.453 0.247 RESID 165 (K): CA 54.140 54.140 52.953 1.187 RESID 165 (K): CB 33.070 33.070 33.861 -0.791 RESID 165 (K): H 8.478 8.478 8.675 -0.197 RESID 166 (P): HA 4.308 4.308 4.501 -0.193 RESID 166 (P): C 176.680 176.680 178.444 -1.764 RESID 166 (P): CA 63.570 63.570 62.846 0.724 RESID 166 (P): CB 32.940 32.940 32.356 0.584 RESID 167 (G): N 108.330 108.330 109.919 -1.589 RESID 167 (G): C 173.420 173.420 173.979 -0.559 RESID 167 (G): CA 46.210 46.210 45.884 0.326 RESID 167 (G): H 7.569 7.569 8.714 -1.145 RESID 168 (V): N 109.980 109.980 118.127 -8.147 RESID 168 (V): HA 4.788 4.788 4.514 0.274 RESID 168 (V): C 176.480 176.480 175.322 1.158 RESID 168 (V): CA 59.050 59.050 60.254 -1.204 RESID 168 (V): CB 37.200 37.200 34.034 3.166 RESID 168 (V): H 6.866 6.866 7.499 -0.633 RESID 169 (V): N 125.260 125.260 121.897 3.363 RESID 169 (V): HA 4.753 4.753 4.262 0.491 RESID 169 (V): C 176.760 176.760 175.771 0.989 RESID 169 (V): CA 62.650 62.650 62.606 0.044 RESID 169 (V): CB 32.150 32.150 32.932 -0.782 RESID 169 (V): H 8.860 8.860 8.345 0.515 RESID 170 (S): N 124.570 124.570 126.476 -1.906 RESID 170 (S): HA 4.986 4.986 4.861 0.125 RESID 170 (S): C 172.580 172.580 173.415 -0.835 RESID 170 (S): CA 59.120 59.120 57.610 1.510 RESID 170 (S): CB 66.220 66.220 65.389 0.831 RESID 170 (S): H 8.861 8.861 8.668 0.193 RESID 171 (T): N 114.410 114.410 115.357 -0.947 RESID 171 (T): HA 4.854 4.854 5.070 -0.216 RESID 171 (T): C 174.240 174.240 173.752 0.488 RESID 171 (T): CA 60.820 60.820 60.239 0.581 RESID 171 (T): CB 71.260 71.260 71.184 0.076 RESID 171 (T): H 8.426 8.426 8.491 -0.065 RESID 172 (M): N 123.120 123.120 119.763 3.357 RESID 172 (M): HA 4.641 4.641 5.135 -0.494 RESID 172 (M): C 174.230 174.230 173.654 0.576 RESID 172 (M): CA 55.380 55.380 54.423 0.957 RESID 172 (M): CB 35.690 35.690 36.310 -0.620 RESID 172 (M): H 8.340 8.340 9.121 -0.781 RESID 173 (S): N 116.190 116.190 115.419 0.771 RESID 173 (S): HA 5.369 5.369 5.328 0.041 RESID 173 (S): C 174.750 174.750 172.667 2.083 RESID 173 (S): CA 56.890 56.890 57.101 -0.211 RESID 173 (S): CB 65.960 65.960 67.093 -1.133 RESID 173 (S): H 8.587 8.587 8.772 -0.185 RESID 174 (A): N 127.330 127.330 123.435 3.895 RESID 174 (A): HA 5.387 5.387 5.164 0.223 RESID 174 (A): C 174.260 174.260 175.013 -0.753 RESID 174 (A): CA 52.700 52.700 52.148 0.552 RESID 174 (A): CB 23.370 23.370 22.883 0.487 RESID 174 (A): H 9.026 9.026 9.131 -0.105 RESID 175 (Q): N 117.210 117.210 122.575 -5.365 RESID 175 (Q): HA 5.610 5.610 5.562 0.048 RESID 175 (Q): C 173.590 173.590 174.346 -0.756 RESID 175 (Q): CA 54.400 54.400 54.364 0.036 RESID 175 (Q): CB 33.200 33.200 33.011 0.189 RESID 175 (Q): H 8.379 8.379 9.112 -0.733 RESID 176 (A): N 122.060 122.060 124.917 -2.857 RESID 176 (A): HA 4.656 4.656 4.679 -0.023 RESID 176 (A): C 174.200 174.200 174.708 -0.508 RESID 176 (A): CA 51.710 51.710 51.282 0.428 RESID 176 (A): CB 24.360 24.360 22.860 1.500 RESID 176 (A): H 8.749 8.749 9.199 -0.450 RESID 177 (R): N 119.960 119.960 119.928 0.032 RESID 177 (R): HA 5.534 5.534 4.335 1.199 RESID 177 (R): C 176.370 176.370 174.959 1.411 RESID 177 (R): CA 54.660 54.660 55.684 -1.024 RESID 177 (R): CB 32.610 32.610 31.175 1.435 RESID 177 (R): H 7.795 7.795 7.881 -0.086 RESID 178 (Y): N 121.900 121.900 124.233 -2.333 RESID 178 (Y): HA 4.692 4.692 4.618 0.074 RESID 178 (Y): C 173.740 173.740 174.849 -1.109 RESID 178 (Y): CA 58.260 58.260 56.596 1.664 RESID 178 (Y): CB 37.850 37.850 42.024 -4.174 RESID 178 (Y): H 8.574 8.574 8.838 -0.264 RESID 179 (T): N 116.560 116.560 117.717 -1.157 RESID 179 (T): HA 3.723 3.723 4.314 -0.591 RESID 179 (T): C 173.170 173.170 174.447 -1.277 RESID 179 (T): CA 63.770 63.770 62.904 0.866 RESID 179 (T): CB 70.610 70.610 68.183 2.427 RESID 179 (T): H 8.254 8.254 8.520 -0.266 RESID 180 (D): N 125.790 125.790 126.982 -1.192 RESID 180 (D): HA 4.296 4.296 4.447 -0.151 RESID 180 (D): C 175.690 175.690 175.628 0.062 RESID 180 (D): CA 51.910 51.910 53.087 -1.177 RESID 180 (D): CB 41.980 41.980 42.374 -0.394 RESID 180 (D): H 8.175 8.175 8.755 -0.580 RESID 181 (P): HA 4.337 4.337 4.276 0.061 RESID 181 (P): C 177.880 177.880 177.243 0.637 RESID 181 (P): CA 64.490 64.490 64.563 -0.073 RESID 181 (P): CB 32.220 32.220 32.172 0.048 RESID 182 (N): N 117.380 117.380 113.592 3.788 RESID 182 (N): HA 4.651 4.651 4.601 0.050 RESID 182 (N): C 175.950 175.950 175.606 0.344 RESID 182 (N): CA 54.590 54.590 52.953 1.637 RESID 182 (N): CB 39.030 39.030 39.005 0.025 RESID 182 (N): H 8.539 8.539 8.183 0.356 RESID 183 (T): N 112.320 112.320 117.217 -4.897 RESID 183 (T): HA 4.313 4.313 3.813 0.500 RESID 183 (T): C 174.800 174.800 173.480 1.320 RESID 183 (T): CA 62.520 62.520 62.902 -0.382 RESID 183 (T): CB 70.020 70.020 68.267 1.753 RESID 183 (T): H 7.733 7.733 8.580 -0.847 RESID 184 (R): N 123.680 123.680 126.074 -2.394 RESID 184 (R): HA 4.378 4.378 4.706 -0.328 RESID 184 (R): H 7.902 7.902 8.451 -0.549 N HA C CA CB H RESID 17 (E): -0.853 -0.070 0.171 0.691 1.157 0.423 RESID 18 (N): -2.391 0.149 0.978 -0.106 0.312 -0.376 RESID 19 (L): -2.730 -0.327 1.365 0.780 0.691 -0.534 RESID 20 (Y): -8.560 -0.161 0.817 0.533 -0.429 -0.233 RESID 21 (F): -9.216 -0.211 1.810 1.495 -0.218 -0.457 RESID 22 (Q): -4.288 -0.011 -0.487 0.553 -1.114 0.022 RESID 23 (G): -2.660 ----- 0.340 -0.083 ----- -1.115 RESID 26 (L): ----- -0.309 1.124 1.456 -0.019 ----- RESID 27 (R): 3.720 0.306 -0.017 0.623 0.364 -0.423 RESID 28 (V): 2.884 0.230 1.116 -0.675 0.495 0.475 RESID 29 (R): -3.309 0.016 0.590 -0.010 0.180 -0.364 RESID 30 (A): -4.498 0.201 0.098 0.318 1.094 -0.430 RESID 31 (S): -0.559 0.040 0.492 -0.077 0.277 -0.134 RESID 32 (I): -2.904 0.347 1.157 -0.219 -0.535 -0.323 RESID 33 (T): 1.770 -0.460 -0.074 0.393 -0.351 0.541 RESID 34 (I): 1.440 -0.500 1.510 1.797 -0.780 -0.528 RESID 35 (S): -0.021 -0.093 0.529 -0.040 1.508 0.324 RESID 36 (P): ----- ----- -1.676 -0.202 -0.021 ----- RESID 37 (D): -3.236 0.084 -2.429 -0.570 -0.413 -0.699 RESID 38 (D): -0.375 -0.293 -1.467 0.335 -3.494 0.440 RESID 39 (L): -5.955 -0.244 3.195 -0.994 1.023 -0.263 RESID 40 (V): -5.075 -0.042 -0.065 1.831 0.368 0.928 RESID 41 (S): 2.209 0.246 -0.967 -0.595 0.986 -0.461 RESID 42 (G): 2.319 ----- 0.070 1.709 ----- -0.299 RESID 43 (E): -0.350 -0.023 0.318 -0.120 0.769 -0.388 RESID 44 (I): -1.214 0.579 -0.317 -0.478 3.076 0.192 RESID 45 (I): -2.047 -0.230 0.032 1.096 2.229 -0.027 RESID 46 (A): -2.336 0.073 -1.771 0.775 0.199 -0.441 RESID 47 (A): -1.241 0.382 -1.230 0.832 2.129 -0.001 RESID 48 (A): -5.179 0.529 -1.924 1.110 0.889 0.348 RESID 53 (S): ----- ----- -0.107 0.663 0.619 ----- RESID 54 (K): 1.265 0.041 -0.150 -0.298 -0.016 0.230 RESID 55 (D): 0.741 -0.104 0.385 -0.129 0.450 -0.387 RESID 56 (T): -4.102 -0.108 2.318 1.041 -0.416 -0.010 RESID 57 (G): 0.227 ----- -0.404 0.792 ----- 0.771 RESID 58 (P): ----- -0.139 -1.346 0.542 0.518 ----- RESID 59 (A): -1.428 -0.152 0.003 0.334 1.191 0.057 RESID 60 (L): -0.465 0.272 -1.797 -0.384 -1.020 0.454 RESID 61 (D): -4.124 -0.141 0.503 0.427 0.424 -1.009 RESID 62 (G): -2.058 ----- -0.005 0.352 ----- 0.707 RESID 63 (D): -3.510 -0.219 1.515 1.319 -0.556 0.379 RESID 64 (V): -5.323 -0.092 1.095 -0.957 0.880 0.050 RESID 65 (P): ----- 0.227 ----- ----- ----- ----- RESID 66 (F): -0.722 0.395 ----- ----- ----- -2.000 RESID 67 (S): -1.409 -0.053 -1.225 1.287 ----- -0.292 RESID 68 (Q): 1.864 0.123 0.578 0.259 -0.248 0.648 RESID 69 (K): 0.096 0.079 0.147 1.165 0.302 0.140 RESID 70 (V): -1.337 0.195 -0.347 0.802 1.310 -0.122 RESID 71 (A): -3.780 0.133 1.038 0.684 1.194 -0.273 RESID 72 (V): 1.237 0.167 -0.083 -0.236 0.701 0.527 RESID 73 (S): -0.267 0.078 1.135 0.689 1.459 0.268 RESID 74 (N): -1.281 0.114 -0.157 1.087 -0.039 0.157 RESID 75 (Y): -3.446 -0.113 0.065 0.595 1.688 -0.834 RESID 76 (D): 2.267 -0.145 0.096 0.533 -0.345 -0.176 RESID 77 (S): -0.427 -0.010 1.553 0.938 0.930 -0.340 RESID 78 (D): 0.396 -0.171 -1.449 0.597 -0.459 0.120 RESID 79 (G): 1.533 ----- -0.148 0.183 ----- 0.382 RESID 80 (Y): -0.618 -0.482 0.527 0.281 -0.241 0.314 RESID 81 (V): -0.525 -0.149 0.379 0.019 1.381 0.021 RESID 82 (G): -3.621 ----- 1.829 0.874 ----- -0.839 RESID 83 (S): 7.223 -0.007 -2.625 0.568 0.285 0.605 RESID 84 (Q): 2.319 -0.175 -0.859 0.109 -0.572 -0.066 RESID 85 (A): -0.449 0.520 0.332 -0.358 2.058 0.401 RESID 86 (V): -6.307 0.146 0.467 -0.257 2.134 -0.379 RESID 87 (F): -2.969 0.279 0.480 -0.350 -0.062 -0.641 RESID 88 (S): -0.168 0.058 -1.199 -0.149 -0.590 -0.661 RESID 89 (D): 2.013 -0.249 0.134 0.162 -0.818 -0.161 RESID 90 (L): 2.955 -0.845 0.724 1.657 -1.246 0.923 RESID 91 (T): -3.927 -0.658 0.199 1.381 -0.428 0.254 RESID 92 (F): -6.734 0.221 2.892 -3.304 -3.262 -0.273 RESID 93 (A): -1.114 0.194 1.143 0.021 0.648 -0.200 RESID 94 (E): 0.362 -0.041 -0.853 0.574 0.982 -0.167 RESID 95 (L): -4.673 -0.119 2.041 0.513 ----- -0.120 RESID 96 (P): ----- ----- 1.067 0.260 0.624 ----- RESID 97 (Q): -3.713 0.064 -0.550 -0.866 0.295 -0.106 RESID 98 (L): -0.157 -0.384 0.665 0.218 0.802 0.058 RESID 99 (A): -2.287 -0.167 -2.563 -0.057 0.443 0.045 RESID 100 (N): -5.112 0.006 -1.155 -1.689 0.896 -0.294 RESID 101 (M): -2.865 -0.277 -2.593 0.345 2.858 0.113 RESID 102 (N): -2.599 0.438 -2.536 -2.511 4.479 -0.647 RESID 103 (S): ----- ----- -0.367 -0.248 0.684 ----- RESID 104 (D): -0.449 0.309 -0.759 0.083 0.387 0.905 RESID 105 (A): 2.073 -0.109 -1.285 -0.617 -1.121 0.089 RESID 106 (A): -0.693 -0.479 0.492 2.412 -1.181 -0.255 RESID 107 (G): -0.643 ----- 1.166 0.470 ----- 0.391 RESID 108 (V): 1.820 -0.201 0.007 1.724 -1.373 0.354 RESID 109 (N): -2.758 0.134 -0.716 1.181 2.146 -0.314 RESID 110 (L): -3.294 -0.100 -3.139 0.615 2.758 -0.722 RESID 111 (S): -5.260 -0.032 -0.868 -0.541 3.545 -0.328 RESID 112 (L): 2.652 -0.497 -0.984 0.043 0.204 0.187 RESID 113 (R): -1.151 -0.044 -1.036 -0.083 -1.165 -0.794 RESID 114 (R): 0.354 0.724 0.325 -0.310 3.039 0.141 RESID 115 (N): 0.453 0.103 -0.248 0.019 0.638 0.590 RESID 116 (G): -0.258 ----- ----- ----- ----- 0.765 RESID 117 (N): 4.081 -0.469 -1.560 0.661 -1.879 0.727 RESID 118 (I): 2.727 -0.040 1.163 0.396 -0.978 -0.295 RESID 119 (V): 3.763 -0.035 -0.901 0.998 0.510 -0.143 RESID 120 (I): 2.819 -0.201 1.014 1.575 2.129 -0.252 RESID 121 (L): 3.646 0.176 1.196 0.279 -0.045 0.448 RESID 122 (E): 0.555 0.006 0.639 0.888 -0.375 -0.296 RESID 123 (G): -0.992 ----- 0.367 0.409 ----- -0.225 RESID 124 (R): -0.643 0.072 -0.806 1.253 -0.010 0.218 RESID 125 (A): -0.737 -0.134 -1.967 1.070 0.594 0.410 RESID 126 (D): -4.729 -0.178 0.080 -1.209 0.282 -0.011 RESID 127 (L): 6.911 -0.207 1.849 0.143 -2.152 0.201 RESID 128 (T): 2.041 -0.726 -0.197 1.518 1.008 0.712 RESID 129 (S): -2.039 -0.063 -0.084 1.444 1.182 0.512 RESID 130 (V): 0.710 0.174 -1.334 -0.788 -1.272 0.278 RESID 133 (P): ----- ----- 0.982 0.667 0.099 ----- RESID 134 (D): 1.725 0.156 0.396 -1.054 0.576 0.041 RESID 135 (A): 1.547 -0.715 -0.069 3.588 -0.293 0.200 RESID 136 (D): -0.119 -0.262 -2.011 -0.623 -0.544 -0.317 RESID 137 (V): 1.505 0.452 -0.447 -0.192 0.830 -0.319 RESID 138 (E): -1.913 0.036 -1.312 0.390 4.251 -0.826 RESID 139 (L): -1.947 0.289 -0.475 -0.072 1.607 -0.268 RESID 140 (T): -0.249 0.166 0.222 1.020 0.026 -0.450 RESID 141 (V): -1.131 -0.629 -1.558 1.120 0.748 0.316 RESID 142 (A): -0.509 0.424 0.406 0.482 0.168 -0.436 RESID 143 (F): 1.856 -0.983 0.826 2.165 -0.379 0.491 RESID 144 (P): ----- 0.100 -1.621 0.226 0.780 ----- RESID 145 (A): -2.557 -0.181 -1.657 -0.720 3.043 -0.988 RESID 146 (A): -3.243 -1.117 2.361 0.948 -2.354 0.178 RESID 147 (V): -1.854 -0.278 2.433 0.656 -1.378 -0.751 RESID 148 (T): -0.820 -0.210 0.812 0.334 -1.161 0.491 RESID 149 (S): -2.294 -0.200 0.700 -0.382 -0.599 -0.739 RESID 150 (T): 0.227 0.520 -1.798 0.562 -1.697 -0.170 RESID 151 (N): -1.497 0.092 2.658 0.477 -0.634 -0.522 RESID 152 (G): 1.414 ----- -0.915 -2.783 ----- 0.815 RESID 153 (D): -4.905 -0.284 0.819 -0.001 0.068 0.264 RESID 154 (R): 1.658 0.489 0.576 -0.518 -0.300 -0.014 RESID 155 (I): 0.881 0.066 -0.038 -0.039 -0.688 -0.454 RESID 156 (E): 2.303 -0.030 -0.234 1.369 1.547 0.330 RESID 157 (P): ----- -0.329 1.325 2.286 -0.483 ----- RESID 158 (E): -3.033 0.049 0.629 1.457 -0.153 -0.187 RESID 159 (V): -1.545 0.638 0.565 0.772 0.331 0.292 RESID 160 (V): -2.052 0.438 -0.401 -0.996 -0.572 0.221 RESID 161 (Q): 2.264 0.316 0.437 0.133 3.215 0.283 RESID 162 (W): 1.201 -0.161 -0.327 3.025 -0.164 0.340 RESID 163 (K): 1.979 0.050 0.632 0.077 -0.655 -0.026 RESID 164 (L): -0.840 -0.004 0.598 1.203 0.566 -0.853 RESID 165 (K): -1.581 -0.736 0.247 1.187 -0.791 -0.197 RESID 166 (P): ----- -0.193 -1.764 0.724 0.584 ----- RESID 167 (G): -1.589 ----- -0.559 0.326 ----- -1.145 RESID 168 (V): -8.147 0.274 1.158 -1.204 3.166 -0.633 RESID 169 (V): 3.363 0.491 0.989 0.044 -0.782 0.515 RESID 170 (S): -1.906 0.125 -0.835 1.510 0.831 0.193 RESID 171 (T): -0.947 -0.216 0.488 0.581 0.076 -0.065 RESID 172 (M): 3.357 -0.494 0.576 0.957 -0.620 -0.781 RESID 173 (S): 0.771 0.041 2.083 -0.211 -1.133 -0.185 RESID 174 (A): 3.895 0.223 -0.753 0.552 0.487 -0.105 RESID 175 (Q): -5.365 0.048 -0.756 0.036 0.189 -0.733 RESID 176 (A): -2.857 -0.023 -0.508 0.428 1.500 -0.450 RESID 177 (R): 0.032 1.199 1.411 -1.024 1.435 -0.086 RESID 178 (Y): -2.333 0.074 -1.109 1.664 -4.174 -0.264 RESID 179 (T): -1.157 -0.591 -1.277 0.866 2.427 -0.266 RESID 180 (D): -1.192 -0.151 0.062 -1.177 -0.394 -0.580 RESID 181 (P): ----- 0.061 0.637 -0.073 0.048 ----- RESID 182 (N): 3.788 0.050 0.344 1.637 0.025 0.356 RESID 183 (T): -4.897 0.500 1.320 -0.382 1.753 -0.847 RESID 184 (R): -2.394 -0.328 ----- ----- ----- -0.549 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 149 Average Difference: 0.879 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 167 Average Difference: 0.015 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 157 Average Difference: -0.023 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 157 Average Difference: -0.357 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 145 Average Difference: -0.337 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 149 Average Difference: 0.082 +/- 0.487 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 119.404 1.046 RESID 16 (R): HA 4.257 4.257 4.448 -0.191 RESID 16 (R): C 176.490 176.490 176.045 0.445 RESID 16 (R): CA 56.460 56.460 56.233 0.226 RESID 16 (R): CB 30.980 30.980 31.537 -0.557 RESID 16 (R): H 8.246 8.246 8.330 -0.084 RESID 17 (E): N 121.190 121.190 121.717 -0.527 RESID 17 (E): HA 4.178 4.178 4.463 -0.285 RESID 17 (E): C 176.230 176.230 175.455 0.775 RESID 17 (E): CA 57.270 57.270 56.077 1.193 RESID 17 (E): CB 30.180 30.180 30.146 0.034 RESID 17 (E): H 8.598 8.598 8.074 0.524 RESID 18 (N): N 119.050 119.050 123.286 -4.236 RESID 18 (N): HA 4.613 4.613 4.940 -0.327 RESID 18 (N): C 174.970 174.970 174.116 0.854 RESID 18 (N): CA 53.410 53.410 53.280 0.130 RESID 18 (N): CB 39.000 39.000 40.288 -1.288 RESID 18 (N): H 8.347 8.347 8.499 -0.152 RESID 19 (L): N 122.080 122.080 121.201 0.879 RESID 19 (L): HA 4.180 4.180 4.849 -0.669 RESID 19 (L): C 176.930 176.930 175.360 1.570 RESID 19 (L): CA 55.570 55.570 54.794 0.776 RESID 19 (L): CB 42.620 42.620 43.402 -0.782 RESID 19 (L): H 8.022 8.022 8.593 -0.571 RESID 20 (Y): N 119.750 119.750 119.582 0.168 RESID 20 (Y): HA 4.490 4.490 4.499 -0.009 RESID 20 (Y): C 175.560 175.560 174.657 0.903 RESID 20 (Y): CA 57.950 57.950 58.024 -0.074 RESID 20 (Y): CB 38.850 38.850 40.584 -1.734 RESID 20 (Y): H 8.005 8.005 8.416 -0.411 RESID 21 (F): N 121.300 121.300 122.153 -0.853 RESID 21 (F): HA 4.537 4.537 4.558 -0.021 RESID 21 (F): C 175.350 175.350 175.553 -0.203 RESID 21 (F): CA 58.210 58.210 58.444 -0.234 RESID 21 (F): CB 39.940 39.940 37.569 2.370 RESID 21 (F): H 8.118 8.118 8.052 0.066 RESID 22 (Q): N 122.100 122.100 121.528 0.572 RESID 22 (Q): HA 4.257 4.257 4.377 -0.120 RESID 22 (Q): C 175.760 175.760 174.968 0.792 RESID 22 (Q): CA 56.020 56.020 55.831 0.189 RESID 22 (Q): CB 29.750 29.750 30.877 -1.127 RESID 22 (Q): H 8.202 8.202 7.805 0.397 RESID 23 (G): N 108.260 108.260 109.184 -0.924 RESID 23 (G): C 173.340 173.340 173.646 -0.306 RESID 23 (G): CA 45.340 45.340 44.795 0.545 RESID 23 (G): H 7.529 7.529 8.767 -1.238 RESID 26 (L): HA 4.882 4.882 5.046 -0.164 RESID 26 (L): C 175.590 175.590 176.032 -0.442 RESID 26 (L): CA 55.430 55.430 54.508 0.922 RESID 26 (L): CB 46.040 46.040 41.816 4.224 RESID 27 (R): N 127.470 127.470 120.991 6.479 RESID 27 (R): HA 5.102 5.102 5.329 -0.227 RESID 27 (R): C 173.540 173.540 175.157 -1.617 RESID 27 (R): CA 55.200 55.200 54.721 0.479 RESID 27 (R): CB 34.210 34.210 33.652 0.558 RESID 27 (R): H 9.050 9.050 9.311 -0.261 RESID 28 (V): N 126.200 126.200 125.622 0.578 RESID 28 (V): HA 5.181 5.181 4.953 0.228 RESID 28 (V): C 175.070 175.070 174.722 0.348 RESID 28 (V): CA 60.420 60.420 61.176 -0.756 RESID 28 (V): CB 34.950 34.950 32.904 2.046 RESID 28 (V): H 9.256 9.256 8.904 0.352 RESID 29 (R): N 125.660 125.660 127.832 -2.172 RESID 29 (R): HA 5.261 5.261 5.413 -0.152 RESID 29 (R): C 174.450 174.450 174.413 0.037 RESID 29 (R): CA 54.090 54.090 53.981 0.109 RESID 29 (R): CB 34.140 34.140 32.892 1.248 RESID 29 (R): H 8.896 8.896 9.307 -0.411 RESID 30 (A): N 126.340 126.340 129.541 -3.201 RESID 30 (A): HA 5.469 5.469 5.414 0.055 RESID 30 (A): C 175.320 175.320 175.652 -0.332 RESID 30 (A): CA 50.510 50.510 50.165 0.345 RESID 30 (A): CB 22.710 22.710 21.742 0.967 RESID 30 (A): H 8.904 8.904 9.286 -0.382 RESID 31 (S): N 119.770 119.770 121.350 -1.580 RESID 31 (S): HA 5.623 5.623 5.717 -0.094 RESID 31 (S): C 173.740 173.740 173.417 0.323 RESID 31 (S): CA 56.240 56.240 57.209 -0.969 RESID 31 (S): CB 64.840 64.840 64.481 0.359 RESID 31 (S): H 8.985 8.985 9.162 -0.177 RESID 32 (I): N 121.310 121.310 122.413 -1.103 RESID 32 (I): HA 5.247 5.247 4.756 0.491 RESID 32 (I): C 174.970 174.970 173.794 1.176 RESID 32 (I): CA 59.510 59.510 59.764 -0.254 RESID 32 (I): CB 41.850 41.850 42.240 -0.390 RESID 32 (I): H 8.936 8.936 9.250 -0.314 RESID 33 (T): N 122.930 122.930 121.868 1.062 RESID 33 (T): HA 4.881 4.881 5.295 -0.414 RESID 33 (T): C 172.590 172.590 172.967 -0.377 RESID 33 (T): CA 61.930 61.930 61.641 0.289 RESID 33 (T): CB 71.130 71.130 70.899 0.231 RESID 33 (T): H 9.679 9.679 9.018 0.661 RESID 34 (I): N 128.720 128.720 128.939 -0.219 RESID 34 (I): HA 4.615 4.615 5.072 -0.457 RESID 34 (I): C 175.170 175.170 174.042 1.128 RESID 34 (I): CA 60.680 60.680 58.975 1.705 RESID 34 (I): CB 40.430 40.430 40.359 0.071 RESID 34 (I): H 8.644 8.644 9.053 -0.409 RESID 35 (S): N 125.340 125.340 125.768 -0.428 RESID 35 (S): HA 4.897 4.897 4.988 -0.091 RESID 35 (S): C 173.700 173.700 173.572 0.128 RESID 35 (S): CA 56.370 56.370 55.770 0.599 RESID 35 (S): CB 64.510 64.510 62.406 2.104 RESID 35 (S): H 9.413 9.413 9.125 0.288 RESID 36 (P): C 175.420 175.420 177.021 -1.601 RESID 36 (P): CA 64.680 64.680 64.675 0.005 RESID 36 (P): CB 31.770 31.770 31.869 -0.099 RESID 37 (D): N 114.040 114.040 118.066 -4.026 RESID 37 (D): HA 4.642 4.642 4.601 0.041 RESID 37 (D): C 173.770 173.770 176.010 -2.240 RESID 37 (D): CA 53.490 53.490 53.703 -0.213 RESID 37 (D): CB 40.490 40.490 40.834 -0.344 RESID 37 (D): H 7.679 7.679 8.028 -0.349 RESID 38 (D): N 116.030 116.030 115.960 0.070 RESID 38 (D): HA 3.969 3.969 4.191 -0.222 RESID 38 (D): C 172.640 172.640 174.170 -1.530 RESID 38 (D): CA 55.550 55.550 55.247 0.303 RESID 38 (D): CB 36.360 36.360 39.516 -3.156 RESID 38 (D): H 8.368 8.368 8.105 0.263 RESID 39 (L): N 113.820 113.820 119.696 -5.876 RESID 39 (L): HA 5.232 5.232 5.548 -0.316 RESID 39 (L): C 177.910 177.910 174.942 2.968 RESID 39 (L): CA 52.750 52.750 53.774 -1.024 RESID 39 (L): CB 45.250 45.250 43.854 1.396 RESID 39 (L): H 7.086 7.086 7.316 -0.230 RESID 40 (V): N 122.460 122.460 128.212 -5.752 RESID 40 (V): HA 5.035 5.035 4.841 0.194 RESID 40 (V): C 175.160 175.160 175.052 0.108 RESID 40 (V): CA 62.090 62.090 61.172 0.918 RESID 40 (V): CB 34.410 34.410 33.847 0.563 RESID 40 (V): H 10.020 10.020 9.181 0.839 RESID 41 (S): N 121.400 121.400 119.391 2.009 RESID 41 (S): HA 5.077 5.077 4.951 0.126 RESID 41 (S): C 171.710 171.710 173.035 -1.325 RESID 41 (S): CA 56.500 56.500 56.263 0.237 RESID 41 (S): CB 66.850 66.850 66.615 0.235 RESID 41 (S): H 8.858 8.858 9.056 -0.198 RESID 42 (G): N 108.790 108.790 106.048 2.742 RESID 42 (G): C 170.990 170.990 170.771 0.219 RESID 42 (G): CA 47.100 47.100 45.441 1.659 RESID 42 (G): H 7.738 7.738 8.179 -0.441 RESID 43 (E): N 117.740 117.740 118.193 -0.453 RESID 43 (E): HA 5.418 5.418 5.389 0.029 RESID 43 (E): C 175.080 175.080 174.749 0.331 RESID 43 (E): CA 54.470 54.470 54.594 -0.124 RESID 43 (E): CB 34.550 34.550 33.760 0.790 RESID 43 (E): H 8.506 8.506 8.839 -0.333 RESID 44 (I): N 122.500 122.500 123.592 -1.092 RESID 44 (I): HA 5.020 5.020 4.686 0.334 RESID 44 (I): C 174.100 174.100 174.428 -0.328 RESID 44 (I): CA 59.930 59.930 60.290 -0.360 RESID 44 (I): CB 43.270 43.270 40.316 2.954 RESID 44 (I): H 9.355 9.355 9.219 0.136 RESID 45 (I): N 126.970 126.970 128.796 -1.826 RESID 45 (I): HA 4.211 4.211 4.598 -0.387 RESID 45 (I): C 173.920 173.920 173.954 -0.034 RESID 45 (I): CA 60.690 60.690 59.452 1.238 RESID 45 (I): CB 41.580 41.580 39.717 1.863 RESID 45 (I): H 9.053 9.053 9.232 -0.179 RESID 46 (A): N 128.540 128.540 130.760 -2.220 RESID 46 (A): HA 4.950 4.950 5.067 -0.117 RESID 46 (A): C 173.270 173.270 175.153 -1.883 RESID 46 (A): CA 50.840 50.840 50.021 0.819 RESID 46 (A): CB 21.020 21.020 20.721 0.299 RESID 46 (A): H 8.611 8.611 9.244 -0.633 RESID 47 (A): N 124.920 124.920 126.411 -1.491 RESID 47 (A): HA 5.210 5.210 4.861 0.349 RESID 47 (A): C 173.720 173.720 175.166 -1.446 RESID 47 (A): CA 51.160 51.160 50.315 0.845 RESID 47 (A): CB 24.340 24.340 22.161 2.179 RESID 47 (A): H 9.068 9.068 9.118 -0.050 RESID 48 (A): N 120.770 120.770 125.923 -5.153 RESID 48 (A): HA 5.609 5.609 4.841 0.768 RESID 48 (A): C 173.850 173.850 175.894 -2.044 RESID 48 (A): CA 51.160 51.160 50.293 0.867 RESID 48 (A): CB 23.920 23.920 22.700 1.220 RESID 48 (A): H 9.460 9.460 9.123 0.337 RESID 53 (S): C 174.960 174.960 175.317 -0.357 RESID 53 (S): CA 61.450 61.450 59.916 1.534 RESID 53 (S): CB 63.490 63.490 63.475 0.015 RESID 54 (K): N 120.010 120.010 119.412 0.598 RESID 54 (K): HA 4.434 4.434 4.339 0.095 RESID 54 (K): C 176.020 176.020 177.119 -1.099 RESID 54 (K): CA 55.670 55.670 56.588 -0.918 RESID 54 (K): CB 32.790 32.790 32.491 0.299 RESID 54 (K): H 8.065 8.065 8.362 -0.297 RESID 55 (D): N 121.500 121.500 122.098 -0.598 RESID 55 (D): HA 4.570 4.570 4.581 -0.011 RESID 55 (D): C 176.210 176.210 176.001 0.209 RESID 55 (D): CA 54.590 54.590 55.286 -0.696 RESID 55 (D): CB 42.120 42.120 39.925 2.195 RESID 55 (D): H 7.342 7.342 8.047 -0.705 RESID 56 (T): N 115.620 115.620 118.107 -2.487 RESID 56 (T): HA 4.351 4.351 4.317 0.034 RESID 56 (T): C 175.850 175.850 173.903 1.947 RESID 56 (T): CA 61.770 61.770 62.277 -0.507 RESID 56 (T): CB 69.370 69.370 69.682 -0.312 RESID 56 (T): H 8.279 8.279 8.235 0.044 RESID 57 (G): N 109.740 109.740 108.990 0.750 RESID 57 (G): C 171.580 171.580 172.024 -0.444 RESID 57 (G): CA 45.570 45.570 44.620 0.950 RESID 57 (G): H 8.392 8.392 7.547 0.845 RESID 58 (P): HA 4.242 4.242 4.342 -0.100 RESID 58 (P): C 175.250 175.250 176.542 -1.292 RESID 58 (P): CA 63.580 63.580 63.282 0.298 RESID 58 (P): CB 32.650 32.650 32.187 0.463 RESID 59 (A): N 125.720 125.720 126.245 -0.525 RESID 59 (A): HA 4.551 4.551 4.606 -0.055 RESID 59 (A): C 177.290 177.290 176.551 0.739 RESID 59 (A): CA 50.910 50.910 50.801 0.109 RESID 59 (A): CB 21.770 21.770 20.739 1.031 RESID 59 (A): H 8.519 8.519 8.299 0.220 RESID 60 (L): N 121.740 121.740 121.186 0.554 RESID 60 (L): HA 4.784 4.784 4.391 0.393 RESID 60 (L): C 175.420 175.420 176.390 -0.970 RESID 60 (L): CA 53.280 53.280 54.305 -1.025 RESID 60 (L): CB 42.590 42.590 43.064 -0.474 RESID 60 (L): H 8.363 8.363 8.216 0.147 RESID 61 (D): N 117.480 117.480 122.863 -5.383 RESID 61 (D): HA 4.559 4.559 4.775 -0.216 RESID 61 (D): C 177.190 177.190 175.023 2.167 RESID 61 (D): CA 53.890 53.890 53.440 0.450 RESID 61 (D): CB 41.170 41.170 41.626 -0.456 RESID 61 (D): H 7.758 7.758 8.651 -0.893 RESID 62 (G): N 109.820 109.820 110.058 -0.238 RESID 62 (G): C 173.360 173.360 172.676 0.684 RESID 62 (G): CA 45.130 45.130 45.247 -0.117 RESID 62 (G): H 8.656 8.656 7.972 0.684 RESID 63 (D): N 121.160 121.160 121.893 -0.733 RESID 63 (D): HA 4.502 4.502 4.731 -0.229 RESID 63 (D): C 176.020 176.020 174.784 1.236 RESID 63 (D): CA 55.100 55.100 53.865 1.235 RESID 63 (D): CB 41.720 41.720 42.839 -1.119 RESID 63 (D): H 8.099 8.099 8.160 -0.061 RESID 64 (V): N 114.530 114.530 121.335 -6.805 RESID 64 (V): HA 4.441 4.441 4.682 -0.241 RESID 64 (V): C 175.410 175.410 174.498 0.912 RESID 64 (V): CA 57.510 57.510 58.168 -0.658 RESID 64 (V): CB 33.800 33.800 33.514 0.286 RESID 64 (V): H 7.721 7.721 7.927 -0.206 RESID 65 (P): HA 4.475 4.475 4.398 0.077 RESID 66 (F): N 113.770 113.770 113.671 0.099 RESID 66 (F): HA 5.285 5.285 4.995 0.290 RESID 66 (F): H 5.717 5.717 7.493 -1.776 RESID 67 (S): N 116.550 116.550 118.004 -1.454 RESID 67 (S): HA 4.037 4.037 3.934 0.103 RESID 67 (S): C 175.300 175.300 176.407 -1.107 RESID 67 (S): CA 63.030 63.030 61.893 1.137 RESID 67 (S): H 7.521 7.521 7.642 -0.121 RESID 68 (Q): N 120.360 120.360 119.445 0.915 RESID 68 (Q): HA 4.421 4.421 4.223 0.198 RESID 68 (Q): C 177.110 177.110 176.684 0.426 RESID 68 (Q): CA 58.130 58.130 57.941 0.189 RESID 68 (Q): CB 27.340 27.340 28.092 -0.752 RESID 68 (Q): H 9.197 9.197 8.611 0.586 RESID 69 (K): N 118.620 118.620 117.008 1.612 RESID 69 (K): HA 4.598 4.598 4.575 0.023 RESID 69 (K): C 175.180 175.180 174.611 0.569 RESID 69 (K): CA 57.480 57.480 56.429 1.051 RESID 69 (K): CB 34.170 34.170 35.051 -0.881 RESID 69 (K): H 8.465 8.465 8.297 0.168 RESID 70 (V): N 117.230 117.230 119.912 -2.682 RESID 70 (V): HA 4.979 4.979 4.779 0.200 RESID 70 (V): C 173.500 173.500 173.857 -0.357 RESID 70 (V): CA 60.820 60.820 60.189 0.631 RESID 70 (V): CB 35.320 35.320 34.805 0.515 RESID 70 (V): H 7.585 7.585 7.562 0.023 RESID 71 (A): N 129.280 129.280 132.910 -3.630 RESID 71 (A): HA 4.936 4.936 4.776 0.160 RESID 71 (A): C 177.020 177.020 175.934 1.086 RESID 71 (A): CA 51.320 51.320 50.599 0.721 RESID 71 (A): CB 21.190 21.190 20.296 0.894 RESID 71 (A): H 9.009 9.009 9.301 -0.292 RESID 72 (V): N 127.330 127.330 125.781 1.549 RESID 72 (V): HA 5.163 5.163 5.096 0.068 RESID 72 (V): C 175.860 175.860 175.967 -0.107 RESID 72 (V): CA 61.880 61.880 61.444 0.436 RESID 72 (V): CB 33.630 33.630 32.252 1.378 RESID 72 (V): H 9.082 9.082 8.611 0.471 RESID 73 (S): N 122.040 122.040 123.416 -1.376 RESID 73 (S): HA 4.951 4.951 4.823 0.128 RESID 73 (S): C 173.460 173.460 172.503 0.957 RESID 73 (S): CA 57.220 57.220 56.679 0.541 RESID 73 (S): CB 66.700 66.700 66.402 0.298 RESID 73 (S): H 9.520 9.520 9.205 0.315 RESID 74 (N): N 119.030 119.030 120.021 -0.991 RESID 74 (N): HA 5.005 5.005 4.886 0.119 RESID 74 (N): C 174.040 174.040 174.623 -0.583 RESID 74 (N): CA 54.590 54.590 53.413 1.177 RESID 74 (N): CB 39.580 39.580 39.468 0.112 RESID 74 (N): H 8.713 8.713 8.553 0.160 RESID 75 (Y): N 124.580 124.580 127.370 -2.790 RESID 75 (Y): HA 4.582 4.582 4.752 -0.170 RESID 75 (Y): C 173.570 173.570 173.109 0.461 RESID 75 (Y): CA 57.480 57.480 56.722 0.758 RESID 75 (Y): CB 42.490 42.490 41.955 0.535 RESID 75 (Y): H 8.409 8.409 9.197 -0.788 RESID 76 (D): N 128.860 128.860 126.194 2.666 RESID 76 (D): HA 5.093 5.093 5.517 -0.424 RESID 76 (D): C 174.750 174.750 174.532 0.218 RESID 76 (D): CA 53.420 53.420 52.469 0.950 RESID 76 (D): CB 41.880 41.880 43.332 -1.452 RESID 76 (D): H 8.057 8.057 8.199 -0.142 RESID 77 (S): N 117.800 117.800 118.788 -0.988 RESID 77 (S): HA 4.373 4.373 4.447 -0.074 RESID 77 (S): C 174.680 174.680 173.353 1.327 RESID 77 (S): CA 58.980 58.980 58.338 0.642 RESID 77 (S): CB 65.220 65.220 64.262 0.958 RESID 77 (S): H 7.594 7.594 8.356 -0.762 RESID 78 (D): N 123.410 123.410 123.917 -0.507 RESID 78 (D): HA 4.347 4.347 4.483 -0.136 RESID 78 (D): C 174.720 174.720 175.539 -0.819 RESID 78 (D): CA 55.970 55.970 55.353 0.617 RESID 78 (D): CB 40.190 40.190 40.042 0.148 RESID 78 (D): H 9.089 9.089 8.876 0.213 RESID 79 (G): N 105.240 105.240 102.235 3.005 RESID 79 (G): C 173.930 173.930 173.690 0.240 RESID 79 (G): CA 45.420 45.420 45.305 0.115 RESID 79 (G): H 8.631 8.631 8.079 0.552 RESID 80 (Y): N 118.850 118.850 120.489 -1.639 RESID 80 (Y): HA 4.408 4.408 5.029 -0.621 RESID 80 (Y): C 175.200 175.200 174.834 0.366 RESID 80 (Y): CA 58.260 58.260 57.883 0.377 RESID 80 (Y): CB 40.730 40.730 40.882 -0.152 RESID 80 (Y): H 8.228 8.228 7.895 0.333 RESID 81 (V): N 114.830 114.830 115.349 -0.519 RESID 81 (V): HA 5.346 5.346 5.570 -0.224 RESID 81 (V): C 175.580 175.580 175.112 0.468 RESID 81 (V): CA 59.310 59.310 59.305 0.005 RESID 81 (V): CB 35.590 35.590 34.935 0.655 RESID 81 (V): H 9.058 9.058 9.122 -0.064 RESID 82 (G): N 110.680 110.680 113.043 -2.363 RESID 82 (G): C 174.230 174.230 172.348 1.882 RESID 82 (G): CA 46.930 46.930 45.819 1.111 RESID 82 (G): H 8.439 8.439 9.311 -0.872 RESID 83 (S): N 122.560 122.560 115.037 7.523 RESID 83 (S): HA 5.473 5.473 5.460 0.013 RESID 83 (S): C 169.920 169.920 172.739 -2.819 RESID 83 (S): CA 58.130 58.130 56.818 1.312 RESID 83 (S): CB 67.720 67.720 67.223 0.497 RESID 83 (S): H 9.289 9.289 8.864 0.425 RESID 84 (Q): N 121.660 121.660 117.913 3.747 RESID 84 (Q): HA 5.439 5.439 5.595 -0.156 RESID 84 (Q): C 173.290 173.290 173.967 -0.677 RESID 84 (Q): CA 53.350 53.350 53.739 -0.389 RESID 84 (Q): CB 32.750 32.750 33.272 -0.522 RESID 84 (Q): H 9.227 9.227 9.328 -0.101 RESID 85 (A): N 125.650 125.650 126.298 -0.648 RESID 85 (A): HA 5.647 5.647 5.222 0.425 RESID 85 (A): C 175.950 175.950 175.518 0.432 RESID 85 (A): CA 50.070 50.070 50.382 -0.312 RESID 85 (A): CB 23.150 23.150 21.160 1.990 RESID 85 (A): H 9.565 9.565 9.243 0.322 RESID 86 (V): N 120.460 120.460 126.459 -5.999 RESID 86 (V): HA 4.892 4.892 4.846 0.046 RESID 86 (V): C 175.330 175.330 174.775 0.555 RESID 86 (V): CA 61.020 61.020 61.081 -0.061 RESID 86 (V): CB 34.580 34.580 32.861 1.719 RESID 86 (V): H 8.831 8.831 9.249 -0.418 RESID 87 (F): N 122.820 122.820 125.590 -2.770 RESID 87 (F): HA 6.118 6.118 5.768 0.350 RESID 87 (F): C 174.680 174.680 173.976 0.704 RESID 87 (F): CA 54.270 54.270 54.782 -0.512 RESID 87 (F): CB 42.700 42.700 42.730 -0.030 RESID 87 (F): H 8.367 8.367 9.032 -0.665 RESID 88 (S): N 114.380 114.380 117.337 -2.957 RESID 88 (S): HA 4.943 4.943 4.751 0.192 RESID 88 (S): C 172.100 172.100 173.219 -1.119 RESID 88 (S): CA 57.410 57.410 57.456 -0.046 RESID 88 (S): CB 66.090 66.090 66.132 -0.042 RESID 88 (S): H 8.317 8.317 8.932 -0.615 RESID 89 (D): N 120.080 120.080 119.459 0.621 RESID 89 (D): HA 4.026 4.026 4.385 -0.359 RESID 89 (D): C 175.650 175.650 175.219 0.431 RESID 89 (D): CA 56.040 56.040 55.451 0.589 RESID 89 (D): CB 38.980 38.980 40.487 -1.508 RESID 89 (D): H 8.373 8.373 8.590 -0.217 RESID 90 (L): N 120.920 120.920 116.152 4.768 RESID 90 (L): HA 4.327 4.327 5.250 -0.923 RESID 90 (L): C 177.990 177.990 177.196 0.794 RESID 90 (L): CA 55.910 55.910 53.941 1.969 RESID 90 (L): CB 42.610 42.610 44.001 -1.391 RESID 90 (L): H 9.440 9.440 8.174 1.266 RESID 91 (T): N 110.970 110.970 113.133 -2.163 RESID 91 (T): HA 4.652 4.652 5.339 -0.687 RESID 91 (T): C 176.640 176.640 176.093 0.547 RESID 91 (T): CA 60.620 60.620 58.873 1.747 RESID 91 (T): CB 70.760 70.760 71.377 -0.617 RESID 91 (T): H 8.745 8.745 8.630 0.115 RESID 92 (F): N 119.220 119.220 124.443 -5.223 RESID 92 (F): HA 4.320 4.320 4.063 0.257 RESID 92 (F): C 178.830 178.830 176.613 2.217 RESID 92 (F): CA 58.200 58.200 61.828 -3.628 RESID 92 (F): CB 36.020 36.020 39.310 -3.290 RESID 92 (F): H 9.378 9.378 9.120 0.258 RESID 93 (A): N 118.700 118.700 120.088 -1.388 RESID 93 (A): HA 4.234 4.234 3.958 0.276 RESID 93 (A): C 179.900 179.900 178.978 0.922 RESID 93 (A): CA 54.270 54.270 54.505 -0.235 RESID 93 (A): CB 19.170 19.170 18.325 0.845 RESID 93 (A): H 8.036 8.036 8.348 -0.312 RESID 94 (E): N 118.280 118.280 117.306 0.974 RESID 94 (E): HA 3.966 3.966 3.885 0.081 RESID 94 (E): C 177.370 177.370 178.028 -0.658 RESID 94 (E): CA 58.000 58.000 57.276 0.724 RESID 94 (E): CB 30.250 30.250 29.118 1.132 RESID 94 (E): H 7.455 7.455 7.664 -0.209 RESID 95 (L): N 117.740 117.740 121.529 -3.789 RESID 95 (L): HA 3.840 3.840 3.967 -0.127 RESID 95 (L): C 177.290 177.290 175.460 1.830 RESID 95 (L): CA 59.900 59.900 59.586 0.314 RESID 95 (L): H 7.121 7.121 7.000 0.121 RESID 96 (P): C 179.870 179.870 179.145 0.725 RESID 96 (P): CA 65.800 65.800 65.232 0.568 RESID 96 (P): CB 31.600 31.600 30.948 0.652 RESID 97 (Q): N 114.090 114.090 119.305 -5.215 RESID 97 (Q): HA 4.187 4.187 4.094 0.093 RESID 97 (Q): C 177.900 177.900 178.595 -0.695 RESID 97 (Q): CA 57.670 57.670 58.771 -1.101 RESID 97 (Q): CB 29.000 29.000 28.651 0.350 RESID 97 (Q): H 7.787 7.787 7.868 -0.081 RESID 98 (L): N 119.820 119.820 116.230 3.590 RESID 98 (L): HA 3.915 3.915 4.602 -0.687 RESID 98 (L): C 178.030 178.030 177.608 0.422 RESID 98 (L): CA 57.670 57.670 57.012 0.658 RESID 98 (L): CB 42.440 42.440 41.169 1.271 RESID 98 (L): H 8.086 8.086 8.162 -0.076 RESID 99 (A): N 118.210 118.210 121.311 -3.101 RESID 99 (A): HA 3.807 3.807 4.036 -0.229 RESID 99 (A): C 177.090 177.090 179.408 -2.318 RESID 99 (A): CA 54.730 54.730 54.597 0.133 RESID 99 (A): CB 18.400 18.400 18.158 0.242 RESID 99 (A): H 7.349 7.349 7.784 -0.435 RESID 100 (N): N 112.410 112.410 117.549 -5.139 RESID 100 (N): HA 4.374 4.374 4.343 0.031 RESID 100 (N): C 176.240 176.240 177.599 -1.359 RESID 100 (N): CA 54.270 54.270 56.468 -2.198 RESID 100 (N): CB 38.620 38.620 38.160 0.460 RESID 100 (N): H 7.443 7.443 7.695 -0.252 RESID 101 (M): N 115.650 115.650 118.872 -3.222 RESID 101 (M): HA 3.738 3.738 4.086 -0.348 RESID 101 (M): C 176.070 176.070 178.784 -2.714 RESID 101 (M): CA 59.510 59.510 59.090 0.420 RESID 101 (M): CB 35.170 35.170 32.400 2.770 RESID 101 (M): H 7.733 7.733 7.684 0.049 RESID 102 (N): N 114.600 114.600 116.957 -2.357 RESID 102 (N): HA 4.832 4.832 4.454 0.378 RESID 102 (N): C 174.870 174.870 177.491 -2.621 RESID 102 (N): CA 53.610 53.610 56.002 -2.392 RESID 102 (N): CB 42.930 42.930 38.487 4.443 RESID 102 (N): H 7.189 7.189 7.932 -0.743 RESID 103 (S): C 175.690 175.690 176.065 -0.375 RESID 103 (S): CA 61.540 61.540 61.546 -0.006 RESID 103 (S): CB 63.350 63.350 62.991 0.359 RESID 104 (D): N 121.490 121.490 122.280 -0.790 RESID 104 (D): HA 4.750 4.750 4.374 0.376 RESID 104 (D): C 176.290 176.290 176.790 -0.500 RESID 104 (D): CA 56.560 56.560 56.481 0.079 RESID 104 (D): CB 41.330 41.330 40.984 0.346 RESID 104 (D): H 8.761 8.761 7.852 0.909 RESID 105 (A): N 121.330 121.330 118.784 2.546 RESID 105 (A): HA 4.352 4.352 4.156 0.196 RESID 105 (A): C 175.950 175.950 176.716 -0.766 RESID 105 (A): CA 51.970 51.970 52.491 -0.521 RESID 105 (A): CB 18.890 18.890 19.750 -0.860 RESID 105 (A): H 7.847 7.847 7.681 0.166 RESID 106 (A): N 120.580 120.580 120.530 0.050 RESID 106 (A): HA 4.117 4.117 4.255 -0.138 RESID 106 (A): C 178.440 178.440 177.925 0.515 RESID 106 (A): CA 54.460 54.460 51.774 2.686 RESID 106 (A): CB 19.200 19.200 20.675 -1.475 RESID 106 (A): H 7.183 7.183 7.067 0.116 RESID 107 (G): N 106.130 106.130 106.614 -0.484 RESID 107 (G): C 174.310 174.310 173.385 0.925 RESID 107 (G): CA 45.750 45.750 45.120 0.630 RESID 107 (G): H 8.554 8.554 8.039 0.515 RESID 108 (V): N 121.330 121.330 115.702 5.628 RESID 108 (V): HA 4.525 4.525 4.196 0.329 RESID 108 (V): C 174.360 174.360 174.954 -0.594 RESID 108 (V): CA 61.740 61.740 60.113 1.627 RESID 108 (V): CB 32.950 32.950 32.624 0.326 RESID 108 (V): H 7.806 7.806 7.513 0.293 RESID 109 (N): N 124.120 124.120 122.907 1.213 RESID 109 (N): HA 4.991 4.991 4.898 0.093 RESID 109 (N): C 172.880 172.880 173.549 -0.669 RESID 109 (N): CA 52.830 52.830 52.209 0.621 RESID 109 (N): CB 42.690 42.690 41.549 1.141 RESID 109 (N): H 8.617 8.617 8.257 0.360 RESID 110 (L): N 124.250 124.250 124.417 -0.167 RESID 110 (L): HA 4.768 4.768 4.424 0.344 RESID 110 (L): C 173.470 173.470 175.923 -2.453 RESID 110 (L): CA 54.990 54.990 54.497 0.493 RESID 110 (L): CB 45.600 45.600 43.882 1.718 RESID 110 (L): H 7.885 7.885 8.485 -0.600 RESID 111 (S): N 116.380 116.380 121.864 -5.484 RESID 111 (S): HA 4.711 4.711 4.891 -0.180 RESID 111 (S): C 172.350 172.350 172.718 -0.368 RESID 111 (S): CA 56.890 56.890 57.420 -0.530 RESID 111 (S): CB 66.410 66.410 63.350 3.060 RESID 111 (S): H 8.681 8.681 8.889 -0.208 RESID 112 (L): N 125.080 125.080 121.995 3.085 RESID 112 (L): HA 5.078 5.078 5.538 -0.460 RESID 112 (L): C 174.950 174.950 175.761 -0.811 RESID 112 (L): CA 53.480 53.480 53.209 0.272 RESID 112 (L): CB 46.060 46.060 46.170 -0.111 RESID 112 (L): H 8.482 8.482 8.530 -0.048 RESID 113 (R): N 119.310 119.310 120.687 -1.377 RESID 113 (R): HA 4.835 4.835 4.851 -0.016 RESID 113 (R): C 173.170 173.170 174.090 -0.920 RESID 113 (R): CA 54.530 54.530 54.772 -0.242 RESID 113 (R): CB 34.090 34.090 35.053 -0.963 RESID 113 (R): H 8.471 8.471 9.264 -0.793 RESID 114 (R): N 122.950 122.950 123.071 -0.121 RESID 114 (R): HA 5.274 5.274 4.655 0.619 RESID 114 (R): C 175.810 175.810 175.122 0.688 RESID 114 (R): CA 54.660 54.660 54.913 -0.253 RESID 114 (R): CB 32.870 32.870 30.341 2.529 RESID 114 (R): H 8.976 8.976 8.761 0.215 RESID 115 (N): N 126.960 126.960 126.096 0.864 RESID 115 (N): HA 4.912 4.912 4.824 0.088 RESID 115 (N): C 175.230 175.230 175.648 -0.418 RESID 115 (N): CA 51.910 51.910 51.370 0.540 RESID 115 (N): CB 39.970 39.970 39.034 0.936 RESID 115 (N): H 9.446 9.446 8.915 0.531 RESID 116 (G): N 116.850 116.850 116.707 0.143 RESID 116 (G): H 9.171 9.171 8.495 0.676 RESID 117 (N): N 125.360 125.360 120.895 4.465 RESID 117 (N): HA 4.425 4.425 5.300 -0.875 RESID 117 (N): C 172.050 172.050 173.915 -1.865 RESID 117 (N): CA 53.090 53.090 52.262 0.828 RESID 117 (N): CB 38.690 38.690 41.244 -2.554 RESID 117 (N): H 8.802 8.802 8.091 0.711 RESID 118 (I): N 118.420 118.420 116.440 1.980 RESID 118 (I): HA 4.613 4.613 4.493 0.120 RESID 118 (I): C 174.560 174.560 173.373 1.187 RESID 118 (I): CA 60.160 60.160 60.094 0.066 RESID 118 (I): CB 40.180 40.180 40.462 -0.281 RESID 118 (I): H 7.661 7.661 8.085 -0.424 RESID 119 (V): N 127.270 127.270 123.874 3.396 RESID 119 (V): HA 4.778 4.778 4.949 -0.171 RESID 119 (V): C 174.400 174.400 175.299 -0.899 RESID 119 (V): CA 62.130 62.130 60.978 1.151 RESID 119 (V): CB 34.290 34.290 34.060 0.230 RESID 119 (V): H 8.921 8.921 8.999 -0.078 RESID 120 (I): N 125.190 125.190 122.065 3.125 RESID 120 (I): HA 4.642 4.642 5.018 -0.376 RESID 120 (I): C 174.760 174.760 173.751 1.009 RESID 120 (I): CA 61.080 61.080 59.337 1.743 RESID 120 (I): CB 42.340 42.340 40.691 1.649 RESID 120 (I): H 8.966 8.966 9.056 -0.090 RESID 121 (L): N 130.790 130.790 127.432 3.358 RESID 121 (L): HA 5.255 5.255 5.123 0.132 RESID 121 (L): C 175.620 175.620 174.650 0.970 RESID 121 (L): CA 53.870 53.870 53.675 0.195 RESID 121 (L): CB 45.380 45.380 45.392 -0.012 RESID 121 (L): H 9.469 9.469 9.174 0.295 RESID 122 (E): N 127.240 127.240 125.580 1.660 RESID 122 (E): HA 5.065 5.065 5.114 -0.049 RESID 122 (E): C 175.150 175.150 175.293 -0.143 RESID 122 (E): CA 55.380 55.380 54.956 0.424 RESID 122 (E): CB 33.820 33.820 33.053 0.767 RESID 122 (E): H 8.737 8.737 9.262 -0.525 RESID 123 (G): N 110.660 110.660 111.020 -0.360 RESID 123 (G): C 172.210 172.210 172.302 -0.092 RESID 123 (G): CA 45.360 45.360 44.144 1.216 RESID 123 (G): H 8.926 8.926 9.258 -0.332 RESID 124 (R): N 122.760 122.760 120.376 2.384 RESID 124 (R): HA 4.971 4.971 5.071 -0.100 RESID 124 (R): C 173.450 173.450 174.270 -0.820 RESID 124 (R): CA 55.640 55.640 55.022 0.618 RESID 124 (R): CB 34.020 34.020 34.739 -0.718 RESID 124 (R): H 8.960 8.960 8.948 0.012 RESID 125 (A): N 125.310 125.310 127.392 -2.082 RESID 125 (A): HA 4.802 4.802 4.597 0.205 RESID 125 (A): C 174.180 174.180 175.606 -1.426 RESID 125 (A): CA 51.060 51.060 50.422 0.638 RESID 125 (A): CB 22.120 22.120 20.693 1.427 RESID 125 (A): H 8.798 8.798 9.156 -0.358 RESID 126 (D): N 122.090 122.090 125.018 -2.928 RESID 126 (D): HA 4.685 4.685 4.805 -0.120 RESID 126 (D): C 175.550 175.550 175.108 0.442 RESID 126 (D): CA 53.550 53.550 53.034 0.516 RESID 126 (D): CB 40.850 40.850 41.219 -0.369 RESID 126 (D): H 8.538 8.538 8.543 -0.005 RESID 127 (L): N 126.040 126.040 118.063 7.977 RESID 127 (L): HA 4.715 4.715 4.935 -0.220 RESID 127 (L): C 179.010 179.010 177.335 1.675 RESID 127 (L): CA 54.920 54.920 54.277 0.643 RESID 127 (L): CB 40.180 40.180 41.316 -1.136 RESID 127 (L): H 7.633 7.633 7.474 0.159 RESID 128 (T): N 117.300 117.300 112.363 4.937 RESID 128 (T): HA 3.431 3.431 4.106 -0.675 RESID 128 (T): C 176.060 176.060 176.557 -0.497 RESID 128 (T): CA 66.910 66.910 64.887 2.023 RESID 128 (T): CB 69.320 69.320 68.421 0.899 RESID 128 (T): H 8.946 8.946 8.236 0.710 RESID 129 (S): N 114.130 114.130 116.572 -2.442 RESID 129 (S): HA 4.438 4.438 4.332 0.106 RESID 129 (S): C 173.830 173.830 174.632 -0.802 RESID 129 (S): CA 58.980 58.980 59.498 -0.518 RESID 129 (S): CB 63.840 63.840 62.763 1.077 RESID 129 (S): H 8.562 8.562 8.253 0.309 RESID 130 (V): N 122.310 122.310 123.832 -1.522 RESID 130 (V): HA 4.022 4.022 4.060 -0.038 RESID 130 (V): C 175.000 175.000 175.087 -0.087 RESID 130 (V): CA 62.590 62.590 62.691 -0.101 RESID 130 (V): CB 31.930 31.930 31.211 0.719 RESID 130 (V): H 7.425 7.425 7.431 -0.006 RESID 133 (P): C 177.250 177.250 176.668 0.582 RESID 133 (P): CA 64.420 64.420 64.169 0.251 RESID 133 (P): CB 32.260 32.260 32.058 0.202 RESID 134 (D): N 117.360 117.360 116.665 0.695 RESID 134 (D): HA 4.846 4.846 4.565 0.281 RESID 134 (D): C 175.760 175.760 175.457 0.303 RESID 134 (D): CA 53.940 53.940 55.180 -1.240 RESID 134 (D): CB 41.870 41.870 41.131 0.739 RESID 134 (D): H 8.348 8.348 8.351 -0.003 RESID 135 (A): N 123.540 123.540 121.893 1.647 RESID 135 (A): HA 4.283 4.283 4.689 -0.406 RESID 135 (A): C 176.200 176.200 175.411 0.789 RESID 135 (A): CA 54.270 54.270 51.209 3.061 RESID 135 (A): CB 19.890 19.890 20.254 -0.364 RESID 135 (A): H 7.338 7.338 7.143 0.195 RESID 136 (D): N 124.730 124.730 123.877 0.853 RESID 136 (D): HA 4.669 4.669 5.057 -0.388 RESID 136 (D): C 173.480 173.480 174.897 -1.417 RESID 136 (D): CA 53.220 53.220 53.237 -0.017 RESID 136 (D): CB 42.540 42.540 44.412 -1.872 RESID 136 (D): H 8.066 8.066 8.222 -0.156 RESID 137 (V): N 125.150 125.150 124.992 0.158 RESID 137 (V): HA 5.207 5.207 5.038 0.169 RESID 137 (V): C 174.550 174.550 174.498 0.052 RESID 137 (V): CA 61.020 61.020 60.782 0.238 RESID 137 (V): CB 33.350 33.350 34.239 -0.889 RESID 137 (V): H 8.764 8.764 8.668 0.096 RESID 138 (E): N 126.880 126.880 126.821 0.059 RESID 138 (E): HA 5.424 5.424 5.409 0.015 RESID 138 (E): C 173.470 173.470 174.592 -1.122 RESID 138 (E): CA 55.250 55.250 54.757 0.493 RESID 138 (E): CB 36.250 36.250 33.151 3.099 RESID 138 (E): H 8.521 8.521 9.322 -0.801 RESID 139 (L): N 126.920 126.920 128.922 -2.002 RESID 139 (L): HA 5.597 5.597 5.554 0.043 RESID 139 (L): C 174.620 174.620 175.126 -0.506 RESID 139 (L): CA 53.480 53.480 53.346 0.134 RESID 139 (L): CB 46.330 46.330 45.444 0.886 RESID 139 (L): H 8.917 8.917 9.201 -0.284 RESID 140 (T): N 124.170 124.170 125.007 -0.837 RESID 140 (T): HA 5.452 5.452 5.079 0.373 RESID 140 (T): C 173.350 173.350 173.568 -0.218 RESID 140 (T): CA 62.520 62.520 62.092 0.428 RESID 140 (T): CB 71.080 71.080 69.740 1.340 RESID 140 (T): H 9.026 9.026 9.506 -0.480 RESID 141 (V): N 126.100 126.100 128.596 -2.496 RESID 141 (V): HA 4.803 4.803 5.274 -0.471 RESID 141 (V): C 172.450 172.450 174.016 -1.566 RESID 141 (V): CA 61.150 61.150 60.566 0.584 RESID 141 (V): CB 35.100 35.100 33.978 1.121 RESID 141 (V): H 9.670 9.670 9.460 0.210 RESID 142 (A): N 129.650 129.650 130.151 -0.501 RESID 142 (A): HA 5.301 5.301 4.932 0.369 RESID 142 (A): C 175.870 175.870 175.718 0.152 RESID 142 (A): CA 50.470 50.470 49.751 0.719 RESID 142 (A): CB 21.710 21.710 21.625 0.084 RESID 142 (A): H 8.770 8.770 9.140 -0.370 RESID 143 (F): N 120.760 120.760 118.084 2.676 RESID 143 (F): HA 4.665 4.665 5.642 -0.977 RESID 143 (F): C 174.760 174.760 173.957 0.803 RESID 143 (F): CA 56.490 56.490 54.297 2.193 RESID 143 (F): CB 41.260 41.260 41.536 -0.276 RESID 143 (F): H 9.313 9.313 8.742 0.570 RESID 144 (P): HA 4.607 4.607 4.474 0.133 RESID 144 (P): C 174.230 174.230 175.825 -1.595 RESID 144 (P): CA 63.440 63.440 63.326 0.114 RESID 144 (P): CB 30.500 30.500 29.561 0.939 RESID 145 (A): N 119.630 119.630 121.982 -2.352 RESID 145 (A): HA 4.407 4.407 4.657 -0.250 RESID 145 (A): C 174.040 174.040 175.506 -1.466 RESID 145 (A): CA 50.400 50.400 50.908 -0.508 RESID 145 (A): CB 23.810 23.810 20.948 2.862 RESID 145 (A): H 7.234 7.234 8.308 -1.074 RESID 146 (A): N 117.290 117.290 120.682 -3.392 RESID 146 (A): HA 3.677 3.677 4.885 -1.208 RESID 146 (A): C 177.360 177.360 174.973 2.387 RESID 146 (A): CA 53.220 53.220 52.459 0.761 RESID 146 (A): CB 18.670 18.670 21.372 -2.701 RESID 146 (A): H 8.190 8.190 8.033 0.157 RESID 147 (V): N 120.660 120.660 122.120 -1.460 RESID 147 (V): HA 3.971 3.971 4.195 -0.224 RESID 147 (V): C 177.840 177.840 176.371 1.469 RESID 147 (V): CA 62.520 62.520 61.375 1.145 RESID 147 (V): CB 32.600 32.600 34.212 -1.612 RESID 147 (V): H 8.153 8.153 8.987 -0.834 RESID 148 (T): N 121.820 121.820 122.688 -0.868 RESID 148 (T): HA 4.250 4.250 4.411 -0.161 RESID 148 (T): C 175.570 175.570 175.412 0.158 RESID 148 (T): CA 63.110 63.110 63.645 -0.535 RESID 148 (T): CB 68.780 68.780 69.764 -0.984 RESID 148 (T): H 9.060 9.060 8.462 0.598 RESID 149 (S): N 114.900 114.900 115.905 -1.005 RESID 149 (S): HA 4.604 4.604 4.791 -0.187 RESID 149 (S): C 172.740 172.740 172.194 0.546 RESID 149 (S): CA 57.670 57.670 58.392 -0.722 RESID 149 (S): CB 65.060 65.060 66.468 -1.408 RESID 149 (S): H 7.277 7.277 8.109 -0.832 RESID 150 (T): N 117.480 117.480 116.646 0.834 RESID 150 (T): HA 5.180 5.180 4.757 0.423 RESID 150 (T): C 171.280 171.280 173.467 -2.187 RESID 150 (T): CA 60.880 60.880 61.036 -0.156 RESID 150 (T): CB 68.780 68.780 71.118 -2.338 RESID 150 (T): H 8.391 8.391 8.327 0.064 RESID 151 (N): N 122.630 122.630 121.859 0.771 RESID 151 (N): HA 5.208 5.208 5.069 0.139 RESID 151 (N): C 176.840 176.840 174.066 2.774 RESID 151 (N): CA 52.370 52.370 53.135 -0.765 RESID 151 (N): CB 38.760 38.760 39.915 -1.155 RESID 151 (N): H 8.258 8.258 9.011 -0.753 RESID 152 (G): N 112.460 112.460 109.960 2.500 RESID 152 (G): C 171.530 171.530 172.441 -0.911 RESID 152 (G): CA 42.610 42.610 45.280 -2.670 RESID 152 (G): H 8.936 8.936 8.018 0.918 RESID 153 (D): N 118.450 118.450 123.694 -5.244 RESID 153 (D): HA 4.641 4.641 4.886 -0.245 RESID 153 (D): C 175.820 175.820 175.232 0.588 RESID 153 (D): CA 53.480 53.480 52.958 0.522 RESID 153 (D): CB 41.800 41.800 42.060 -0.260 RESID 153 (D): H 8.152 8.152 8.036 0.116 RESID 154 (R): N 125.660 125.660 123.412 2.248 RESID 154 (R): HA 4.671 4.671 4.217 0.454 RESID 154 (R): C 176.270 176.270 175.553 0.717 RESID 154 (R): CA 55.970 55.970 56.335 -0.365 RESID 154 (R): CB 29.290 29.290 30.248 -0.958 RESID 154 (R): H 8.461 8.461 8.589 -0.128 RESID 155 (I): N 126.290 126.290 123.936 2.354 RESID 155 (I): HA 4.029 4.029 4.031 -0.002 RESID 155 (I): C 176.730 176.730 176.524 0.206 RESID 155 (I): CA 63.310 63.310 62.444 0.866 RESID 155 (I): CB 37.940 37.940 38.643 -0.703 RESID 155 (I): H 8.199 8.199 8.578 -0.379 RESID 156 (E): N 119.650 119.650 117.447 2.203 RESID 156 (E): HA 4.663 4.663 4.664 -0.001 RESID 156 (E): C 174.910 174.910 174.920 -0.010 RESID 156 (E): CA 54.460 54.460 53.199 1.261 RESID 156 (E): CB 31.790 31.790 31.382 0.408 RESID 156 (E): H 8.380 8.380 7.939 0.441 RESID 157 (P): HA 4.120 4.120 4.354 -0.234 RESID 157 (P): C 177.710 177.710 176.078 1.632 RESID 157 (P): CA 66.910 66.910 64.810 2.100 RESID 157 (P): CB 31.380 31.380 31.941 -0.561 RESID 158 (E): N 112.170 112.170 115.317 -3.147 RESID 158 (E): HA 4.541 4.541 4.528 0.013 RESID 158 (E): C 174.890 174.890 174.382 0.508 RESID 158 (E): CA 57.080 57.080 55.685 1.395 RESID 158 (E): CB 30.370 30.370 30.512 -0.142 RESID 158 (E): H 8.514 8.514 8.713 -0.199 RESID 159 (V): N 118.090 118.090 119.593 -1.503 RESID 159 (V): HA 5.244 5.244 4.540 0.704 RESID 159 (V): C 174.260 174.260 173.665 0.595 RESID 159 (V): CA 61.870 61.870 60.812 1.058 RESID 159 (V): CB 35.240 35.240 34.950 0.290 RESID 159 (V): H 7.489 7.489 7.344 0.145 RESID 160 (V): N 124.000 124.000 126.200 -2.200 RESID 160 (V): HA 4.897 4.897 4.406 0.491 RESID 160 (V): C 172.900 172.900 173.358 -0.458 RESID 160 (V): CA 59.050 59.050 59.812 -0.762 RESID 160 (V): CB 35.040 35.040 35.152 -0.112 RESID 160 (V): H 9.061 9.061 8.976 0.085 RESID 161 (Q): N 124.850 124.850 123.042 1.808 RESID 161 (Q): HA 5.669 5.669 5.465 0.204 RESID 161 (Q): C 174.090 174.090 173.937 0.153 RESID 161 (Q): CA 53.870 53.870 53.705 0.166 RESID 161 (Q): CB 36.590 36.590 33.205 3.385 RESID 161 (Q): H 8.729 8.729 8.680 0.049 RESID 162 (W): N 125.290 125.290 125.459 -0.169 RESID 162 (W): HA 4.932 4.932 5.005 -0.073 RESID 162 (W): C 174.970 174.970 175.484 -0.514 RESID 162 (W): CA 58.980 58.980 56.090 2.890 RESID 162 (W): CB 33.210 33.210 32.088 1.122 RESID 162 (W): H 9.737 9.737 9.525 0.212 RESID 163 (K): N 124.450 124.450 125.843 -1.393 RESID 163 (K): HA 4.949 4.949 5.020 -0.071 RESID 163 (K): C 176.600 176.600 176.105 0.495 RESID 163 (K): CA 55.380 55.380 55.688 -0.308 RESID 163 (K): CB 32.200 32.200 32.531 -0.331 RESID 163 (K): H 8.607 8.607 8.545 0.062 RESID 164 (L): N 126.720 126.720 126.569 0.151 RESID 164 (L): HA 4.412 4.412 4.726 -0.314 RESID 164 (L): C 176.240 176.240 176.221 0.019 RESID 164 (L): CA 55.710 55.710 54.161 1.549 RESID 164 (L): CB 42.070 42.070 43.255 -1.185 RESID 164 (L): H 8.421 8.421 9.135 -0.714 RESID 165 (K): N 124.100 124.100 121.644 2.456 RESID 165 (K): HA 4.567 4.567 4.959 -0.392 RESID 165 (K): C 174.700 174.700 173.972 0.728 RESID 165 (K): CA 54.140 54.140 52.605 1.535 RESID 165 (K): CB 33.070 33.070 33.817 -0.747 RESID 165 (K): H 8.478 8.478 8.044 0.434 RESID 166 (P): HA 4.308 4.308 4.409 -0.101 RESID 166 (P): C 176.680 176.680 177.703 -1.023 RESID 166 (P): CA 63.570 63.570 62.573 0.997 RESID 166 (P): CB 32.940 32.940 32.809 0.131 RESID 167 (G): N 108.330 108.330 110.669 -2.339 RESID 167 (G): C 173.420 173.420 174.063 -0.643 RESID 167 (G): CA 46.210 46.210 45.696 0.514 RESID 167 (G): H 7.569 7.569 8.600 -1.031 RESID 168 (V): N 109.980 109.980 115.552 -5.572 RESID 168 (V): HA 4.788 4.788 4.487 0.301 RESID 168 (V): C 176.480 176.480 175.003 1.477 RESID 168 (V): CA 59.050 59.050 60.072 -1.022 RESID 168 (V): CB 37.200 37.200 34.399 2.801 RESID 168 (V): H 6.866 6.866 6.991 -0.125 RESID 169 (V): N 125.260 125.260 122.750 2.510 RESID 169 (V): HA 4.753 4.753 4.557 0.196 RESID 169 (V): C 176.760 176.760 175.543 1.217 RESID 169 (V): CA 62.650 62.650 61.412 1.238 RESID 169 (V): CB 32.150 32.150 32.906 -0.756 RESID 169 (V): H 8.860 8.860 8.389 0.471 RESID 170 (S): N 124.570 124.570 126.448 -1.878 RESID 170 (S): HA 4.986 4.986 4.755 0.231 RESID 170 (S): C 172.580 172.580 173.950 -1.370 RESID 170 (S): CA 59.120 59.120 57.389 1.731 RESID 170 (S): CB 66.220 66.220 64.200 2.020 RESID 170 (S): H 8.861 8.861 8.462 0.399 RESID 171 (T): N 114.410 114.410 116.621 -2.211 RESID 171 (T): HA 4.854 4.854 4.849 0.005 RESID 171 (T): C 174.240 174.240 173.957 0.283 RESID 171 (T): CA 60.820 60.820 60.464 0.356 RESID 171 (T): CB 71.260 71.260 70.191 1.069 RESID 171 (T): H 8.426 8.426 8.662 -0.236 RESID 172 (M): N 123.120 123.120 127.555 -4.435 RESID 172 (M): HA 4.641 4.641 4.631 0.010 RESID 172 (M): C 174.230 174.230 173.595 0.635 RESID 172 (M): CA 55.380 55.380 54.358 1.022 RESID 172 (M): CB 35.690 35.690 35.301 0.389 RESID 172 (M): H 8.340 8.340 9.107 -0.767 RESID 173 (S): N 116.190 116.190 123.080 -6.890 RESID 173 (S): HA 5.369 5.369 5.612 -0.243 RESID 173 (S): C 174.750 174.750 172.810 1.940 RESID 173 (S): CA 56.890 56.890 56.914 -0.024 RESID 173 (S): CB 65.960 65.960 66.662 -0.702 RESID 173 (S): H 8.587 8.587 8.643 -0.056 RESID 174 (A): N 127.330 127.330 126.176 1.154 RESID 174 (A): HA 5.387 5.387 5.034 0.353 RESID 174 (A): C 174.260 174.260 174.956 -0.696 RESID 174 (A): CA 52.700 52.700 51.906 0.795 RESID 174 (A): CB 23.370 23.370 22.755 0.616 RESID 174 (A): H 9.026 9.026 9.227 -0.201 RESID 175 (Q): N 117.210 117.210 122.388 -5.178 RESID 175 (Q): HA 5.610 5.610 5.567 0.043 RESID 175 (Q): C 173.590 173.590 174.286 -0.696 RESID 175 (Q): CA 54.400 54.400 54.396 0.004 RESID 175 (Q): CB 33.200 33.200 33.124 0.076 RESID 175 (Q): H 8.379 8.379 9.181 -0.802 RESID 176 (A): N 122.060 122.060 124.958 -2.898 RESID 176 (A): HA 4.656 4.656 4.818 -0.162 RESID 176 (A): C 174.200 174.200 174.577 -0.377 RESID 176 (A): CA 51.710 51.710 51.512 0.198 RESID 176 (A): CB 24.360 24.360 22.831 1.530 RESID 176 (A): H 8.749 8.749 9.192 -0.443 RESID 177 (R): N 119.960 119.960 120.864 -0.904 RESID 177 (R): HA 5.534 5.534 4.346 1.188 RESID 177 (R): C 176.370 176.370 174.129 2.241 RESID 177 (R): CA 54.660 54.660 55.938 -1.278 RESID 177 (R): CB 32.610 32.610 31.068 1.542 RESID 177 (R): H 7.795 7.795 8.473 -0.678 RESID 178 (Y): N 121.900 121.900 122.288 -0.388 RESID 178 (Y): HA 4.692 4.692 4.645 0.047 RESID 178 (Y): C 173.740 173.740 175.201 -1.461 RESID 178 (Y): CA 58.260 58.260 56.679 1.581 RESID 178 (Y): CB 37.850 37.850 41.992 -4.142 RESID 178 (Y): H 8.574 8.574 8.701 -0.127 RESID 179 (T): N 116.560 116.560 116.717 -0.157 RESID 179 (T): HA 3.723 3.723 4.227 -0.504 RESID 179 (T): C 173.170 173.170 174.116 -0.946 RESID 179 (T): CA 63.770 63.770 62.547 1.223 RESID 179 (T): CB 70.610 70.610 68.745 1.865 RESID 179 (T): H 8.254 8.254 8.421 -0.167 RESID 180 (D): N 125.790 125.790 128.023 -2.233 RESID 180 (D): HA 4.296 4.296 4.445 -0.149 RESID 180 (D): C 175.690 175.690 175.996 -0.306 RESID 180 (D): CA 51.910 51.910 54.648 -2.738 RESID 180 (D): CB 41.980 41.980 41.116 0.864 RESID 180 (D): H 8.175 8.175 7.993 0.182 RESID 181 (P): HA 4.337 4.337 4.323 0.014 RESID 181 (P): C 177.880 177.880 176.786 1.094 RESID 181 (P): CA 64.490 64.490 64.138 0.352 RESID 181 (P): CB 32.220 32.220 31.982 0.238 RESID 182 (N): N 117.380 117.380 113.660 3.720 RESID 182 (N): HA 4.651 4.651 4.605 0.046 RESID 182 (N): C 175.950 175.950 174.988 0.962 RESID 182 (N): CA 54.590 54.590 53.307 1.283 RESID 182 (N): CB 39.030 39.030 38.240 0.790 RESID 182 (N): H 8.539 8.539 7.998 0.541 RESID 183 (T): N 112.320 112.320 115.601 -3.281 RESID 183 (T): HA 4.313 4.313 3.932 0.381 RESID 183 (T): C 174.800 174.800 173.512 1.288 RESID 183 (T): CA 62.520 62.520 62.930 -0.410 RESID 183 (T): CB 70.020 70.020 68.322 1.698 RESID 183 (T): H 7.733 7.733 7.761 -0.028 RESID 184 (R): N 123.680 123.680 126.786 -3.106 RESID 184 (R): HA 4.378 4.378 4.557 -0.179 RESID 184 (R): H 7.902 7.902 8.402 -0.500 N HA C CA CB H RESID 17 (E): -0.527 -0.285 0.775 1.193 0.034 0.524 RESID 18 (N): -4.236 -0.327 0.854 0.130 -1.288 -0.152 RESID 19 (L): 0.879 -0.669 1.570 0.776 -0.782 -0.571 RESID 20 (Y): 0.168 -0.009 0.903 -0.074 -1.734 -0.411 RESID 21 (F): -0.853 -0.021 -0.203 -0.234 2.370 0.066 RESID 22 (Q): 0.572 -0.120 0.792 0.189 -1.127 0.397 RESID 23 (G): -0.924 ----- -0.306 0.545 ----- -1.238 RESID 26 (L): ----- -0.164 -0.442 0.922 4.224 ----- RESID 27 (R): 6.479 -0.227 -1.617 0.479 0.558 -0.261 RESID 28 (V): 0.578 0.228 0.348 -0.756 2.046 0.352 RESID 29 (R): -2.172 -0.152 0.037 0.109 1.248 -0.411 RESID 30 (A): -3.201 0.055 -0.332 0.345 0.967 -0.382 RESID 31 (S): -1.580 -0.094 0.323 -0.969 0.359 -0.177 RESID 32 (I): -1.103 0.491 1.176 -0.254 -0.390 -0.314 RESID 33 (T): 1.062 -0.414 -0.377 0.289 0.231 0.661 RESID 34 (I): -0.219 -0.457 1.128 1.705 0.071 -0.409 RESID 35 (S): -0.428 -0.091 0.128 0.599 2.104 0.288 RESID 36 (P): ----- ----- -1.601 0.005 -0.099 ----- RESID 37 (D): -4.026 0.041 -2.240 -0.213 -0.344 -0.349 RESID 38 (D): 0.070 -0.222 -1.530 0.303 -3.156 0.263 RESID 39 (L): -5.876 -0.316 2.968 -1.024 1.396 -0.230 RESID 40 (V): -5.752 0.194 0.108 0.918 0.563 0.839 RESID 41 (S): 2.009 0.126 -1.325 0.237 0.235 -0.198 RESID 42 (G): 2.742 ----- 0.219 1.659 ----- -0.441 RESID 43 (E): -0.453 0.029 0.331 -0.124 0.790 -0.333 RESID 44 (I): -1.092 0.334 -0.328 -0.360 2.954 0.136 RESID 45 (I): -1.826 -0.387 -0.034 1.238 1.863 -0.179 RESID 46 (A): -2.220 -0.117 -1.883 0.819 0.299 -0.633 RESID 47 (A): -1.491 0.349 -1.446 0.845 2.179 -0.050 RESID 48 (A): -5.153 0.768 -2.044 0.867 1.220 0.337 RESID 53 (S): ----- ----- -0.357 1.534 0.015 ----- RESID 54 (K): 0.598 0.095 -1.099 -0.918 0.299 -0.297 RESID 55 (D): -0.598 -0.011 0.209 -0.696 2.195 -0.705 RESID 56 (T): -2.487 0.034 1.947 -0.507 -0.312 0.044 RESID 57 (G): 0.750 ----- -0.444 0.950 ----- 0.845 RESID 58 (P): ----- -0.100 -1.292 0.298 0.463 ----- RESID 59 (A): -0.525 -0.055 0.739 0.109 1.031 0.220 RESID 60 (L): 0.554 0.393 -0.970 -1.025 -0.474 0.147 RESID 61 (D): -5.383 -0.216 2.167 0.450 -0.456 -0.893 RESID 62 (G): -0.238 ----- 0.684 -0.117 ----- 0.684 RESID 63 (D): -0.733 -0.229 1.236 1.235 -1.119 -0.061 RESID 64 (V): -6.805 -0.241 0.912 -0.658 0.286 -0.206 RESID 65 (P): ----- 0.077 ----- ----- ----- ----- RESID 66 (F): 0.099 0.290 ----- ----- ----- -1.776 RESID 67 (S): -1.454 0.103 -1.107 1.137 ----- -0.121 RESID 68 (Q): 0.915 0.198 0.426 0.189 -0.752 0.586 RESID 69 (K): 1.612 0.023 0.569 1.051 -0.881 0.168 RESID 70 (V): -2.682 0.200 -0.357 0.631 0.515 0.023 RESID 71 (A): -3.630 0.160 1.086 0.721 0.894 -0.292 RESID 72 (V): 1.549 0.068 -0.107 0.436 1.378 0.471 RESID 73 (S): -1.376 0.128 0.957 0.541 0.298 0.315 RESID 74 (N): -0.991 0.119 -0.583 1.177 0.112 0.160 RESID 75 (Y): -2.790 -0.170 0.461 0.758 0.535 -0.788 RESID 76 (D): 2.666 -0.424 0.218 0.950 -1.452 -0.142 RESID 77 (S): -0.988 -0.074 1.327 0.642 0.958 -0.762 RESID 78 (D): -0.507 -0.136 -0.819 0.617 0.148 0.213 RESID 79 (G): 3.005 ----- 0.240 0.115 ----- 0.552 RESID 80 (Y): -1.639 -0.621 0.366 0.377 -0.152 0.333 RESID 81 (V): -0.519 -0.224 0.468 0.005 0.655 -0.064 RESID 82 (G): -2.363 ----- 1.882 1.111 ----- -0.872 RESID 83 (S): 7.523 0.013 -2.819 1.312 0.497 0.425 RESID 84 (Q): 3.747 -0.156 -0.677 -0.389 -0.522 -0.101 RESID 85 (A): -0.648 0.425 0.432 -0.312 1.990 0.322 RESID 86 (V): -5.999 0.046 0.555 -0.061 1.719 -0.418 RESID 87 (F): -2.770 0.350 0.704 -0.512 -0.030 -0.665 RESID 88 (S): -2.957 0.192 -1.119 -0.046 -0.042 -0.615 RESID 89 (D): 0.621 -0.359 0.431 0.589 -1.508 -0.217 RESID 90 (L): 4.768 -0.923 0.794 1.969 -1.391 1.266 RESID 91 (T): -2.163 -0.687 0.547 1.747 -0.617 0.115 RESID 92 (F): -5.223 0.257 2.217 -3.628 -3.290 0.258 RESID 93 (A): -1.388 0.276 0.922 -0.235 0.845 -0.312 RESID 94 (E): 0.974 0.081 -0.658 0.724 1.132 -0.209 RESID 95 (L): -3.789 -0.127 1.830 0.314 ----- 0.121 RESID 96 (P): ----- ----- 0.725 0.568 0.652 ----- RESID 97 (Q): -5.215 0.093 -0.695 -1.101 0.350 -0.081 RESID 98 (L): 3.590 -0.687 0.422 0.658 1.271 -0.076 RESID 99 (A): -3.101 -0.229 -2.318 0.133 0.242 -0.435 RESID 100 (N): -5.139 0.031 -1.359 -2.198 0.460 -0.252 RESID 101 (M): -3.222 -0.348 -2.714 0.420 2.770 0.049 RESID 102 (N): -2.357 0.378 -2.621 -2.392 4.443 -0.743 RESID 103 (S): ----- ----- -0.375 -0.006 0.359 ----- RESID 104 (D): -0.790 0.376 -0.500 0.079 0.346 0.909 RESID 105 (A): 2.546 0.196 -0.766 -0.521 -0.860 0.166 RESID 106 (A): 0.050 -0.138 0.515 2.686 -1.475 0.116 RESID 107 (G): -0.484 ----- 0.925 0.630 ----- 0.515 RESID 108 (V): 5.628 0.329 -0.594 1.627 0.326 0.293 RESID 109 (N): 1.213 0.093 -0.669 0.621 1.141 0.360 RESID 110 (L): -0.167 0.344 -2.453 0.493 1.718 -0.600 RESID 111 (S): -5.484 -0.180 -0.368 -0.530 3.060 -0.208 RESID 112 (L): 3.085 -0.460 -0.811 0.272 -0.111 -0.048 RESID 113 (R): -1.377 -0.016 -0.920 -0.242 -0.963 -0.793 RESID 114 (R): -0.121 0.619 0.688 -0.253 2.529 0.215 RESID 115 (N): 0.864 0.088 -0.418 0.540 0.936 0.531 RESID 116 (G): 0.143 ----- ----- ----- ----- 0.676 RESID 117 (N): 4.465 -0.875 -1.865 0.828 -2.554 0.711 RESID 118 (I): 1.980 0.120 1.187 0.066 -0.281 -0.424 RESID 119 (V): 3.396 -0.171 -0.899 1.151 0.230 -0.078 RESID 120 (I): 3.125 -0.376 1.009 1.743 1.649 -0.090 RESID 121 (L): 3.358 0.132 0.970 0.195 -0.012 0.295 RESID 122 (E): 1.660 -0.049 -0.143 0.424 0.767 -0.525 RESID 123 (G): -0.360 ----- -0.092 1.216 ----- -0.332 RESID 124 (R): 2.384 -0.100 -0.820 0.618 -0.718 0.012 RESID 125 (A): -2.082 0.205 -1.426 0.638 1.427 -0.358 RESID 126 (D): -2.928 -0.120 0.442 0.516 -0.369 -0.005 RESID 127 (L): 7.977 -0.220 1.675 0.643 -1.136 0.159 RESID 128 (T): 4.937 -0.675 -0.497 2.023 0.899 0.710 RESID 129 (S): -2.442 0.106 -0.802 -0.518 1.077 0.309 RESID 130 (V): -1.522 -0.038 -0.087 -0.101 0.719 -0.006 RESID 133 (P): ----- ----- 0.582 0.251 0.202 ----- RESID 134 (D): 0.695 0.281 0.303 -1.240 0.739 -0.003 RESID 135 (A): 1.647 -0.406 0.789 3.061 -0.364 0.195 RESID 136 (D): 0.853 -0.388 -1.417 -0.017 -1.872 -0.156 RESID 137 (V): 0.158 0.169 0.052 0.238 -0.889 0.096 RESID 138 (E): 0.059 0.015 -1.122 0.493 3.099 -0.801 RESID 139 (L): -2.002 0.043 -0.506 0.134 0.886 -0.284 RESID 140 (T): -0.837 0.373 -0.218 0.428 1.340 -0.480 RESID 141 (V): -2.496 -0.471 -1.566 0.584 1.121 0.210 RESID 142 (A): -0.501 0.369 0.152 0.719 0.084 -0.370 RESID 143 (F): 2.676 -0.977 0.803 2.193 -0.276 0.570 RESID 144 (P): ----- 0.133 -1.595 0.114 0.939 ----- RESID 145 (A): -2.352 -0.250 -1.466 -0.508 2.862 -1.074 RESID 146 (A): -3.392 -1.208 2.387 0.761 -2.701 0.157 RESID 147 (V): -1.460 -0.224 1.469 1.145 -1.612 -0.834 RESID 148 (T): -0.868 -0.161 0.158 -0.535 -0.984 0.598 RESID 149 (S): -1.005 -0.187 0.546 -0.722 -1.408 -0.832 RESID 150 (T): 0.834 0.423 -2.187 -0.156 -2.338 0.064 RESID 151 (N): 0.771 0.139 2.774 -0.765 -1.155 -0.753 RESID 152 (G): 2.500 ----- -0.911 -2.670 ----- 0.918 RESID 153 (D): -5.244 -0.245 0.588 0.522 -0.260 0.116 RESID 154 (R): 2.248 0.454 0.717 -0.365 -0.958 -0.128 RESID 155 (I): 2.354 -0.002 0.206 0.866 -0.703 -0.379 RESID 156 (E): 2.203 -0.001 -0.010 1.261 0.408 0.441 RESID 157 (P): ----- -0.234 1.632 2.100 -0.561 ----- RESID 158 (E): -3.147 0.013 0.508 1.395 -0.142 -0.199 RESID 159 (V): -1.503 0.704 0.595 1.058 0.290 0.145 RESID 160 (V): -2.200 0.491 -0.458 -0.762 -0.112 0.085 RESID 161 (Q): 1.808 0.204 0.153 0.166 3.385 0.049 RESID 162 (W): -0.169 -0.073 -0.514 2.890 1.122 0.212 RESID 163 (K): -1.393 -0.071 0.495 -0.308 -0.331 0.062 RESID 164 (L): 0.151 -0.314 0.019 1.549 -1.185 -0.714 RESID 165 (K): 2.456 -0.392 0.728 1.535 -0.747 0.434 RESID 166 (P): ----- -0.101 -1.023 0.997 0.131 ----- RESID 167 (G): -2.339 ----- -0.643 0.514 ----- -1.031 RESID 168 (V): -5.572 0.301 1.477 -1.022 2.801 -0.125 RESID 169 (V): 2.510 0.196 1.217 1.238 -0.756 0.471 RESID 170 (S): -1.878 0.231 -1.370 1.731 2.020 0.399 RESID 171 (T): -2.211 0.005 0.283 0.356 1.069 -0.236 RESID 172 (M): -4.435 0.010 0.635 1.022 0.389 -0.767 RESID 173 (S): -6.890 -0.243 1.940 -0.024 -0.702 -0.056 RESID 174 (A): 1.154 0.353 -0.696 0.795 0.616 -0.201 RESID 175 (Q): -5.178 0.043 -0.696 0.004 0.076 -0.802 RESID 176 (A): -2.898 -0.162 -0.377 0.198 1.530 -0.443 RESID 177 (R): -0.904 1.188 2.241 -1.278 1.542 -0.678 RESID 178 (Y): -0.388 0.047 -1.461 1.581 -4.142 -0.127 RESID 179 (T): -0.157 -0.504 -0.946 1.223 1.865 -0.167 RESID 180 (D): -2.233 -0.149 -0.306 -2.738 0.864 0.182 RESID 181 (P): ----- 0.014 1.094 0.352 0.238 ----- RESID 182 (N): 3.720 0.046 0.962 1.283 0.790 0.541 RESID 183 (T): -3.281 0.381 1.288 -0.410 1.698 -0.028 RESID 184 (R): -3.106 -0.179 ----- ----- ----- -0.500 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 149 Average Difference: 0.580 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 167 Average Difference: 0.030 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 157 Average Difference: 0.000 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 157 Average Difference: -0.351 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 145 Average Difference: -0.317 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 149 Average Difference: 0.070 +/- 0.481 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 119.758 0.692 RESID 16 (R): HA 4.257 4.257 4.390 -0.133 RESID 16 (R): C 176.490 176.490 176.123 0.367 RESID 16 (R): CA 56.460 56.460 55.861 0.599 RESID 16 (R): CB 30.980 30.980 31.267 -0.287 RESID 16 (R): H 8.246 8.246 8.412 -0.166 RESID 17 (E): N 121.190 121.190 122.452 -1.262 RESID 17 (E): HA 4.178 4.178 4.339 -0.161 RESID 17 (E): C 176.230 176.230 175.102 1.128 RESID 17 (E): CA 57.270 57.270 55.651 1.619 RESID 17 (E): CB 30.180 30.180 28.703 1.477 RESID 17 (E): H 8.598 8.598 8.572 0.026 RESID 18 (N): N 119.050 119.050 122.738 -3.688 RESID 18 (N): HA 4.613 4.613 4.482 0.131 RESID 18 (N): C 174.970 174.970 174.268 0.702 RESID 18 (N): CA 53.410 53.410 53.353 0.057 RESID 18 (N): CB 39.000 39.000 38.608 0.391 RESID 18 (N): H 8.347 8.347 8.253 0.094 RESID 19 (L): N 122.080 122.080 127.014 -4.934 RESID 19 (L): HA 4.180 4.180 4.656 -0.476 RESID 19 (L): C 176.930 176.930 176.158 0.772 RESID 19 (L): CA 55.570 55.570 54.207 1.363 RESID 19 (L): CB 42.620 42.620 41.871 0.749 RESID 19 (L): H 8.022 8.022 8.016 0.006 RESID 20 (Y): N 119.750 119.750 125.384 -5.634 RESID 20 (Y): HA 4.490 4.490 4.529 -0.039 RESID 20 (Y): C 175.560 175.560 176.019 -0.459 RESID 20 (Y): CA 57.950 57.950 59.823 -1.873 RESID 20 (Y): CB 38.850 38.850 39.061 -0.211 RESID 20 (Y): H 8.005 8.005 8.504 -0.499 RESID 21 (F): N 121.300 121.300 118.608 2.692 RESID 21 (F): HA 4.537 4.537 4.681 -0.144 RESID 21 (F): C 175.350 175.350 174.254 1.096 RESID 21 (F): CA 58.210 58.210 57.121 1.089 RESID 21 (F): CB 39.940 39.940 41.167 -1.227 RESID 21 (F): H 8.118 8.118 7.842 0.276 RESID 22 (Q): N 122.100 122.100 125.462 -3.362 RESID 22 (Q): HA 4.257 4.257 4.292 -0.035 RESID 22 (Q): C 175.760 175.760 175.665 0.095 RESID 22 (Q): CA 56.020 56.020 55.442 0.578 RESID 22 (Q): CB 29.750 29.750 29.306 0.444 RESID 22 (Q): H 8.202 8.202 8.088 0.114 RESID 23 (G): N 108.260 108.260 111.912 -3.652 RESID 23 (G): C 173.340 173.340 173.429 -0.089 RESID 23 (G): CA 45.340 45.340 45.452 -0.112 RESID 23 (G): H 7.529 7.529 8.650 -1.121 RESID 26 (L): HA 4.882 4.882 5.463 -0.581 RESID 26 (L): C 175.590 175.590 175.333 0.257 RESID 26 (L): CA 55.430 55.430 53.941 1.490 RESID 26 (L): CB 46.040 46.040 43.816 2.224 RESID 27 (R): N 127.470 127.470 123.267 4.203 RESID 27 (R): HA 5.102 5.102 5.558 -0.456 RESID 27 (R): C 173.540 173.540 174.917 -1.377 RESID 27 (R): CA 55.200 55.200 54.109 1.091 RESID 27 (R): CB 34.210 34.210 34.279 -0.069 RESID 27 (R): H 9.050 9.050 9.196 -0.146 RESID 28 (V): N 126.200 126.200 124.304 1.896 RESID 28 (V): HA 5.181 5.181 4.859 0.322 RESID 28 (V): C 175.070 175.070 174.933 0.137 RESID 28 (V): CA 60.420 60.420 60.713 -0.293 RESID 28 (V): CB 34.950 34.950 32.671 2.279 RESID 28 (V): H 9.256 9.256 9.050 0.206 RESID 29 (R): N 125.660 125.660 127.724 -2.064 RESID 29 (R): HA 5.261 5.261 5.032 0.229 RESID 29 (R): C 174.450 174.450 174.674 -0.224 RESID 29 (R): CA 54.090 54.090 54.410 -0.320 RESID 29 (R): CB 34.140 34.140 31.881 2.259 RESID 29 (R): H 8.896 8.896 9.252 -0.356 RESID 30 (A): N 126.340 126.340 130.239 -3.899 RESID 30 (A): HA 5.469 5.469 5.165 0.304 RESID 30 (A): C 175.320 175.320 175.646 -0.326 RESID 30 (A): CA 50.510 50.510 50.317 0.193 RESID 30 (A): CB 22.710 22.710 21.214 1.496 RESID 30 (A): H 8.904 8.904 9.403 -0.499 RESID 31 (S): N 119.770 119.770 120.935 -1.165 RESID 31 (S): HA 5.623 5.623 5.788 -0.165 RESID 31 (S): C 173.740 173.740 173.404 0.336 RESID 31 (S): CA 56.240 56.240 56.367 -0.127 RESID 31 (S): CB 64.840 64.840 64.232 0.608 RESID 31 (S): H 8.985 8.985 9.057 -0.072 RESID 32 (I): N 121.310 121.310 122.419 -1.109 RESID 32 (I): HA 5.247 5.247 4.695 0.552 RESID 32 (I): C 174.970 174.970 173.991 0.979 RESID 32 (I): CA 59.510 59.510 59.713 -0.203 RESID 32 (I): CB 41.850 41.850 42.329 -0.479 RESID 32 (I): H 8.936 8.936 9.185 -0.249 RESID 33 (T): N 122.930 122.930 121.276 1.654 RESID 33 (T): HA 4.881 4.881 5.277 -0.396 RESID 33 (T): C 172.590 172.590 172.909 -0.319 RESID 33 (T): CA 61.930 61.930 61.890 0.040 RESID 33 (T): CB 71.130 71.130 71.454 -0.324 RESID 33 (T): H 9.679 9.679 9.119 0.560 RESID 34 (I): N 128.720 128.720 128.502 0.218 RESID 34 (I): HA 4.615 4.615 5.000 -0.385 RESID 34 (I): C 175.170 175.170 174.090 1.080 RESID 34 (I): CA 60.680 60.680 59.093 1.587 RESID 34 (I): CB 40.430 40.430 40.402 0.028 RESID 34 (I): H 8.644 8.644 9.231 -0.587 RESID 35 (S): N 125.340 125.340 125.754 -0.414 RESID 35 (S): HA 4.897 4.897 4.688 0.209 RESID 35 (S): C 173.700 173.700 173.747 -0.047 RESID 35 (S): CA 56.370 56.370 57.578 -1.208 RESID 35 (S): CB 64.510 64.510 62.553 1.957 RESID 35 (S): H 9.413 9.413 8.998 0.415 RESID 36 (P): C 175.420 175.420 176.157 -0.737 RESID 36 (P): CA 64.680 64.680 64.114 0.566 RESID 36 (P): CB 31.770 31.770 31.557 0.213 RESID 37 (D): N 114.040 114.040 117.767 -3.727 RESID 37 (D): HA 4.642 4.642 4.507 0.135 RESID 37 (D): C 173.770 173.770 176.482 -2.712 RESID 37 (D): CA 53.490 53.490 54.067 -0.577 RESID 37 (D): CB 40.490 40.490 41.104 -0.614 RESID 37 (D): H 7.679 7.679 8.057 -0.378 RESID 38 (D): N 116.030 116.030 116.731 -0.701 RESID 38 (D): HA 3.969 3.969 4.328 -0.359 RESID 38 (D): C 172.640 172.640 174.174 -1.534 RESID 38 (D): CA 55.550 55.550 55.275 0.275 RESID 38 (D): CB 36.360 36.360 39.623 -3.263 RESID 38 (D): H 8.368 8.368 8.070 0.298 RESID 39 (L): N 113.820 113.820 115.803 -1.983 RESID 39 (L): HA 5.232 5.232 5.578 -0.346 RESID 39 (L): C 177.910 177.910 174.849 3.061 RESID 39 (L): CA 52.750 52.750 53.312 -0.562 RESID 39 (L): CB 45.250 45.250 45.051 0.199 RESID 39 (L): H 7.086 7.086 7.282 -0.196 RESID 40 (V): N 122.460 122.460 124.383 -1.923 RESID 40 (V): HA 5.035 5.035 5.021 0.014 RESID 40 (V): C 175.160 175.160 175.192 -0.032 RESID 40 (V): CA 62.090 62.090 60.956 1.134 RESID 40 (V): CB 34.410 34.410 34.000 0.410 RESID 40 (V): H 10.020 10.020 9.119 0.901 RESID 41 (S): N 121.400 121.400 119.883 1.517 RESID 41 (S): HA 5.077 5.077 5.090 -0.013 RESID 41 (S): C 171.710 171.710 173.171 -1.461 RESID 41 (S): CA 56.500 56.500 56.551 -0.051 RESID 41 (S): CB 66.850 66.850 65.997 0.853 RESID 41 (S): H 8.858 8.858 9.220 -0.362 RESID 42 (G): N 108.790 108.790 107.804 0.986 RESID 42 (G): C 170.990 170.990 171.054 -0.064 RESID 42 (G): CA 47.100 47.100 45.138 1.962 RESID 42 (G): H 7.738 7.738 8.017 -0.279 RESID 43 (E): N 117.740 117.740 117.889 -0.149 RESID 43 (E): HA 5.418 5.418 5.354 0.064 RESID 43 (E): C 175.080 175.080 174.754 0.326 RESID 43 (E): CA 54.470 54.470 54.784 -0.314 RESID 43 (E): CB 34.550 34.550 33.734 0.815 RESID 43 (E): H 8.506 8.506 8.933 -0.427 RESID 44 (I): N 122.500 122.500 123.932 -1.432 RESID 44 (I): HA 5.020 5.020 4.647 0.373 RESID 44 (I): C 174.100 174.100 174.368 -0.268 RESID 44 (I): CA 59.930 59.930 60.528 -0.598 RESID 44 (I): CB 43.270 43.270 40.080 3.190 RESID 44 (I): H 9.355 9.355 9.265 0.090 RESID 45 (I): N 126.970 126.970 128.273 -1.303 RESID 45 (I): HA 4.211 4.211 4.615 -0.404 RESID 45 (I): C 173.920 173.920 173.794 0.126 RESID 45 (I): CA 60.690 60.690 59.833 0.857 RESID 45 (I): CB 41.580 41.580 40.217 1.363 RESID 45 (I): H 9.053 9.053 9.048 0.005 RESID 46 (A): N 128.540 128.540 130.418 -1.878 RESID 46 (A): HA 4.950 4.950 4.761 0.189 RESID 46 (A): C 173.270 173.270 175.158 -1.888 RESID 46 (A): CA 50.840 50.840 49.997 0.843 RESID 46 (A): CB 21.020 21.020 20.720 0.300 RESID 46 (A): H 8.611 8.611 9.071 -0.460 RESID 47 (A): N 124.920 124.920 127.038 -2.118 RESID 47 (A): HA 5.210 5.210 4.745 0.465 RESID 47 (A): C 173.720 173.720 175.244 -1.524 RESID 47 (A): CA 51.160 51.160 50.435 0.725 RESID 47 (A): CB 24.340 24.340 21.081 3.259 RESID 47 (A): H 9.068 9.068 8.657 0.411 RESID 48 (A): N 120.770 120.770 127.036 -6.266 RESID 48 (A): HA 5.609 5.609 4.957 0.652 RESID 48 (A): C 173.850 173.850 176.135 -2.285 RESID 48 (A): CA 51.160 51.160 50.005 1.155 RESID 48 (A): CB 23.920 23.920 22.612 1.308 RESID 48 (A): H 9.460 9.460 8.866 0.594 RESID 53 (S): C 174.960 174.960 175.445 -0.485 RESID 53 (S): CA 61.450 61.450 60.791 0.659 RESID 53 (S): CB 63.490 63.490 63.316 0.174 RESID 54 (K): N 120.010 120.010 119.322 0.688 RESID 54 (K): HA 4.434 4.434 4.375 0.059 RESID 54 (K): C 176.020 176.020 176.338 -0.318 RESID 54 (K): CA 55.670 55.670 56.322 -0.652 RESID 54 (K): CB 32.790 32.790 32.992 -0.202 RESID 54 (K): H 8.065 8.065 7.795 0.270 RESID 55 (D): N 121.500 121.500 121.143 0.357 RESID 55 (D): HA 4.570 4.570 4.610 -0.040 RESID 55 (D): C 176.210 176.210 175.674 0.536 RESID 55 (D): CA 54.590 54.590 54.683 -0.093 RESID 55 (D): CB 42.120 42.120 41.421 0.699 RESID 55 (D): H 7.342 7.342 7.784 -0.442 RESID 56 (T): N 115.620 115.620 120.327 -4.707 RESID 56 (T): HA 4.351 4.351 4.527 -0.176 RESID 56 (T): C 175.850 175.850 173.281 2.569 RESID 56 (T): CA 61.770 61.770 60.377 1.393 RESID 56 (T): CB 69.370 69.370 69.011 0.359 RESID 56 (T): H 8.279 8.279 8.203 0.076 RESID 57 (G): N 109.740 109.740 109.407 0.333 RESID 57 (G): C 171.580 171.580 172.111 -0.531 RESID 57 (G): CA 45.570 45.570 44.616 0.954 RESID 57 (G): H 8.392 8.392 7.449 0.944 RESID 58 (P): HA 4.242 4.242 4.379 -0.137 RESID 58 (P): C 175.250 175.250 175.818 -0.568 RESID 58 (P): CA 63.580 63.580 62.869 0.711 RESID 58 (P): CB 32.650 32.650 32.595 0.055 RESID 59 (A): N 125.720 125.720 122.096 3.624 RESID 59 (A): HA 4.551 4.551 4.699 -0.148 RESID 59 (A): C 177.290 177.290 176.958 0.332 RESID 59 (A): CA 50.910 50.910 50.772 0.138 RESID 59 (A): CB 21.770 21.770 21.374 0.396 RESID 59 (A): H 8.519 8.519 8.106 0.413 RESID 60 (L): N 121.740 121.740 121.425 0.315 RESID 60 (L): HA 4.784 4.784 4.489 0.295 RESID 60 (L): C 175.420 175.420 176.633 -1.213 RESID 60 (L): CA 53.280 53.280 54.299 -1.019 RESID 60 (L): CB 42.590 42.590 42.847 -0.257 RESID 60 (L): H 8.363 8.363 8.413 -0.050 RESID 61 (D): N 117.480 117.480 123.008 -5.528 RESID 61 (D): HA 4.559 4.559 4.725 -0.166 RESID 61 (D): C 177.190 177.190 175.689 1.501 RESID 61 (D): CA 53.890 53.890 53.337 0.553 RESID 61 (D): CB 41.170 41.170 40.592 0.578 RESID 61 (D): H 7.758 7.758 8.646 -0.888 RESID 62 (G): N 109.820 109.820 109.044 0.776 RESID 62 (G): C 173.360 173.360 173.054 0.306 RESID 62 (G): CA 45.130 45.130 45.058 0.072 RESID 62 (G): H 8.656 8.656 8.219 0.437 RESID 63 (D): N 121.160 121.160 122.698 -1.538 RESID 63 (D): HA 4.502 4.502 4.526 -0.024 RESID 63 (D): C 176.020 176.020 175.754 0.266 RESID 63 (D): CA 55.100 55.100 54.098 1.002 RESID 63 (D): CB 41.720 41.720 40.227 1.493 RESID 63 (D): H 8.099 8.099 8.179 -0.080 RESID 64 (V): N 114.530 114.530 121.365 -6.835 RESID 64 (V): HA 4.441 4.441 4.532 -0.091 RESID 64 (V): C 175.410 175.410 175.099 0.311 RESID 64 (V): CA 57.510 57.510 57.933 -0.423 RESID 64 (V): CB 33.800 33.800 33.013 0.787 RESID 64 (V): H 7.721 7.721 7.443 0.278 RESID 65 (P): HA 4.475 4.475 4.263 0.212 RESID 66 (F): N 113.770 113.770 114.241 -0.471 RESID 66 (F): HA 5.285 5.285 4.992 0.293 RESID 66 (F): H 5.717 5.717 7.202 -1.485 RESID 67 (S): N 116.550 116.550 118.932 -2.382 RESID 67 (S): HA 4.037 4.037 4.007 0.030 RESID 67 (S): C 175.300 175.300 176.372 -1.072 RESID 67 (S): CA 63.030 63.030 62.521 0.509 RESID 67 (S): H 7.521 7.521 7.920 -0.399 RESID 68 (Q): N 120.360 120.360 118.830 1.530 RESID 68 (Q): HA 4.421 4.421 4.239 0.182 RESID 68 (Q): C 177.110 177.110 176.431 0.679 RESID 68 (Q): CA 58.130 58.130 57.896 0.234 RESID 68 (Q): CB 27.340 27.340 27.613 -0.272 RESID 68 (Q): H 9.197 9.197 8.622 0.575 RESID 69 (K): N 118.620 118.620 117.825 0.795 RESID 69 (K): HA 4.598 4.598 4.505 0.093 RESID 69 (K): C 175.180 175.180 175.088 0.092 RESID 69 (K): CA 57.480 57.480 55.952 1.528 RESID 69 (K): CB 34.170 34.170 33.797 0.373 RESID 69 (K): H 8.465 8.465 8.203 0.262 RESID 70 (V): N 117.230 117.230 119.796 -2.566 RESID 70 (V): HA 4.979 4.979 4.595 0.384 RESID 70 (V): C 173.500 173.500 174.030 -0.530 RESID 70 (V): CA 60.820 60.820 60.265 0.555 RESID 70 (V): CB 35.320 35.320 34.286 1.034 RESID 70 (V): H 7.585 7.585 7.704 -0.119 RESID 71 (A): N 129.280 129.280 132.954 -3.674 RESID 71 (A): HA 4.936 4.936 4.850 0.086 RESID 71 (A): C 177.020 177.020 176.155 0.865 RESID 71 (A): CA 51.320 51.320 50.609 0.711 RESID 71 (A): CB 21.190 21.190 20.145 1.044 RESID 71 (A): H 9.009 9.009 9.152 -0.143 RESID 72 (V): N 127.330 127.330 125.872 1.458 RESID 72 (V): HA 5.163 5.163 5.125 0.038 RESID 72 (V): C 175.860 175.860 175.986 -0.126 RESID 72 (V): CA 61.880 61.880 61.682 0.198 RESID 72 (V): CB 33.630 33.630 33.121 0.509 RESID 72 (V): H 9.082 9.082 8.760 0.322 RESID 73 (S): N 122.040 122.040 122.479 -0.439 RESID 73 (S): HA 4.951 4.951 4.812 0.139 RESID 73 (S): C 173.460 173.460 172.325 1.135 RESID 73 (S): CA 57.220 57.220 57.318 -0.098 RESID 73 (S): CB 66.700 66.700 66.481 0.219 RESID 73 (S): H 9.520 9.520 9.027 0.493 RESID 74 (N): N 119.030 119.030 119.614 -0.584 RESID 74 (N): HA 5.005 5.005 4.792 0.213 RESID 74 (N): C 174.040 174.040 174.335 -0.295 RESID 74 (N): CA 54.590 54.590 53.537 1.053 RESID 74 (N): CB 39.580 39.580 39.707 -0.127 RESID 74 (N): H 8.713 8.713 8.563 0.150 RESID 75 (Y): N 124.580 124.580 127.669 -3.089 RESID 75 (Y): HA 4.582 4.582 4.708 -0.126 RESID 75 (Y): C 173.570 173.570 173.334 0.236 RESID 75 (Y): CA 57.480 57.480 57.686 -0.206 RESID 75 (Y): CB 42.490 42.490 41.251 1.240 RESID 75 (Y): H 8.409 8.409 9.100 -0.691 RESID 76 (D): N 128.860 128.860 129.406 -0.546 RESID 76 (D): HA 5.093 5.093 5.564 -0.471 RESID 76 (D): C 174.750 174.750 174.418 0.332 RESID 76 (D): CA 53.420 53.420 52.822 0.598 RESID 76 (D): CB 41.880 41.880 43.449 -1.569 RESID 76 (D): H 8.057 8.057 8.299 -0.242 RESID 77 (S): N 117.800 117.800 120.905 -3.105 RESID 77 (S): HA 4.373 4.373 4.638 -0.265 RESID 77 (S): C 174.680 174.680 174.063 0.617 RESID 77 (S): CA 58.980 58.980 57.960 1.020 RESID 77 (S): CB 65.220 65.220 65.521 -0.301 RESID 77 (S): H 7.594 7.594 8.804 -1.210 RESID 78 (D): N 123.410 123.410 127.008 -3.598 RESID 78 (D): HA 4.347 4.347 4.411 -0.064 RESID 78 (D): C 174.720 174.720 176.327 -1.607 RESID 78 (D): CA 55.970 55.970 55.182 0.788 RESID 78 (D): CB 40.190 40.190 40.533 -0.344 RESID 78 (D): H 9.089 9.089 9.341 -0.252 RESID 79 (G): N 105.240 105.240 103.191 2.049 RESID 79 (G): C 173.930 173.930 175.100 -1.170 RESID 79 (G): CA 45.420 45.420 44.954 0.466 RESID 79 (G): H 8.631 8.631 8.384 0.246 RESID 80 (Y): N 118.850 118.850 122.642 -3.792 RESID 80 (Y): HA 4.408 4.408 4.858 -0.450 RESID 80 (Y): C 175.200 175.200 175.260 -0.060 RESID 80 (Y): CA 58.260 58.260 59.688 -1.428 RESID 80 (Y): CB 40.730 40.730 40.066 0.665 RESID 80 (Y): H 8.228 8.228 8.264 -0.036 RESID 81 (V): N 114.830 114.830 117.137 -2.307 RESID 81 (V): HA 5.346 5.346 5.540 -0.194 RESID 81 (V): C 175.580 175.580 175.337 0.243 RESID 81 (V): CA 59.310 59.310 59.572 -0.262 RESID 81 (V): CB 35.590 35.590 34.674 0.916 RESID 81 (V): H 9.058 9.058 9.002 0.056 RESID 82 (G): N 110.680 110.680 113.499 -2.819 RESID 82 (G): C 174.230 174.230 172.443 1.787 RESID 82 (G): CA 46.930 46.930 45.668 1.262 RESID 82 (G): H 8.439 8.439 9.299 -0.860 RESID 83 (S): N 122.560 122.560 114.823 7.737 RESID 83 (S): HA 5.473 5.473 5.399 0.074 RESID 83 (S): C 169.920 169.920 172.758 -2.838 RESID 83 (S): CA 58.130 58.130 56.786 1.343 RESID 83 (S): CB 67.720 67.720 67.168 0.552 RESID 83 (S): H 9.289 9.289 8.648 0.641 RESID 84 (Q): N 121.660 121.660 118.629 3.031 RESID 84 (Q): HA 5.439 5.439 5.468 -0.029 RESID 84 (Q): C 173.290 173.290 174.343 -1.053 RESID 84 (Q): CA 53.350 53.350 53.704 -0.354 RESID 84 (Q): CB 32.750 32.750 32.517 0.233 RESID 84 (Q): H 9.227 9.227 9.222 0.005 RESID 85 (A): N 125.650 125.650 127.808 -2.158 RESID 85 (A): HA 5.647 5.647 4.926 0.721 RESID 85 (A): C 175.950 175.950 175.193 0.757 RESID 85 (A): CA 50.070 50.070 50.660 -0.590 RESID 85 (A): CB 23.150 23.150 20.663 2.487 RESID 85 (A): H 9.565 9.565 9.279 0.286 RESID 86 (V): N 120.460 120.460 126.808 -6.348 RESID 86 (V): HA 4.892 4.892 4.751 0.141 RESID 86 (V): C 175.330 175.330 174.726 0.604 RESID 86 (V): CA 61.020 61.020 61.714 -0.694 RESID 86 (V): CB 34.580 34.580 32.613 1.967 RESID 86 (V): H 8.831 8.831 9.028 -0.197 RESID 87 (F): N 122.820 122.820 125.840 -3.020 RESID 87 (F): HA 6.118 6.118 5.849 0.269 RESID 87 (F): C 174.680 174.680 174.166 0.514 RESID 87 (F): CA 54.270 54.270 54.785 -0.514 RESID 87 (F): CB 42.700 42.700 43.078 -0.378 RESID 87 (F): H 8.367 8.367 8.960 -0.593 RESID 88 (S): N 114.380 114.380 116.300 -1.920 RESID 88 (S): HA 4.943 4.943 4.751 0.192 RESID 88 (S): C 172.100 172.100 172.962 -0.862 RESID 88 (S): CA 57.410 57.410 57.644 -0.234 RESID 88 (S): CB 66.090 66.090 66.189 -0.099 RESID 88 (S): H 8.317 8.317 9.014 -0.697 RESID 89 (D): N 120.080 120.080 119.419 0.661 RESID 89 (D): HA 4.026 4.026 4.350 -0.324 RESID 89 (D): C 175.650 175.650 175.494 0.156 RESID 89 (D): CA 56.040 56.040 55.470 0.570 RESID 89 (D): CB 38.980 38.980 40.379 -1.399 RESID 89 (D): H 8.373 8.373 8.579 -0.206 RESID 90 (L): N 120.920 120.920 116.305 4.615 RESID 90 (L): HA 4.327 4.327 4.812 -0.485 RESID 90 (L): C 177.990 177.990 177.093 0.897 RESID 90 (L): CA 55.910 55.910 54.031 1.879 RESID 90 (L): CB 42.610 42.610 44.022 -1.411 RESID 90 (L): H 9.440 9.440 8.110 1.330 RESID 91 (T): N 110.970 110.970 113.068 -2.098 RESID 91 (T): HA 4.652 4.652 5.088 -0.436 RESID 91 (T): C 176.640 176.640 176.017 0.623 RESID 91 (T): CA 60.620 60.620 58.887 1.733 RESID 91 (T): CB 70.760 70.760 70.946 -0.186 RESID 91 (T): H 8.745 8.745 8.582 0.163 RESID 92 (F): N 119.220 119.220 124.038 -4.818 RESID 92 (F): HA 4.320 4.320 4.207 0.113 RESID 92 (F): C 178.830 178.830 176.428 2.402 RESID 92 (F): CA 58.200 58.200 61.827 -3.627 RESID 92 (F): CB 36.020 36.020 39.276 -3.256 RESID 92 (F): H 9.378 9.378 8.814 0.564 RESID 93 (A): N 118.700 118.700 120.063 -1.363 RESID 93 (A): HA 4.234 4.234 3.938 0.296 RESID 93 (A): C 179.900 179.900 178.995 0.905 RESID 93 (A): CA 54.270 54.270 54.475 -0.205 RESID 93 (A): CB 19.170 19.170 18.263 0.907 RESID 93 (A): H 8.036 8.036 8.435 -0.399 RESID 94 (E): N 118.280 118.280 117.722 0.558 RESID 94 (E): HA 3.966 3.966 4.110 -0.144 RESID 94 (E): C 177.370 177.370 178.280 -0.910 RESID 94 (E): CA 58.000 58.000 57.269 0.731 RESID 94 (E): CB 30.250 30.250 29.222 1.028 RESID 94 (E): H 7.455 7.455 7.726 -0.271 RESID 95 (L): N 117.740 117.740 120.994 -3.254 RESID 95 (L): HA 3.840 3.840 3.954 -0.114 RESID 95 (L): C 177.290 177.290 176.074 1.216 RESID 95 (L): CA 59.900 59.900 60.056 -0.156 RESID 95 (L): H 7.121 7.121 7.272 -0.151 RESID 96 (P): C 179.870 179.870 178.598 1.272 RESID 96 (P): CA 65.800 65.800 65.494 0.306 RESID 96 (P): CB 31.600 31.600 31.100 0.500 RESID 97 (Q): N 114.090 114.090 118.060 -3.970 RESID 97 (Q): HA 4.187 4.187 4.101 0.086 RESID 97 (Q): C 177.900 177.900 178.584 -0.684 RESID 97 (Q): CA 57.670 57.670 58.829 -1.159 RESID 97 (Q): CB 29.000 29.000 28.821 0.179 RESID 97 (Q): H 7.787 7.787 7.874 -0.087 RESID 98 (L): N 119.820 119.820 115.227 4.593 RESID 98 (L): HA 3.915 3.915 4.516 -0.601 RESID 98 (L): C 178.030 178.030 177.755 0.275 RESID 98 (L): CA 57.670 57.670 57.174 0.496 RESID 98 (L): CB 42.440 42.440 41.111 1.329 RESID 98 (L): H 8.086 8.086 8.455 -0.369 RESID 99 (A): N 118.210 118.210 122.827 -4.617 RESID 99 (A): HA 3.807 3.807 4.004 -0.197 RESID 99 (A): C 177.090 177.090 179.464 -2.374 RESID 99 (A): CA 54.730 54.730 54.794 -0.064 RESID 99 (A): CB 18.400 18.400 17.903 0.497 RESID 99 (A): H 7.349 7.349 7.599 -0.250 RESID 100 (N): N 112.410 112.410 117.463 -5.053 RESID 100 (N): HA 4.374 4.374 4.380 -0.006 RESID 100 (N): C 176.240 176.240 178.140 -1.900 RESID 100 (N): CA 54.270 54.270 56.308 -2.038 RESID 100 (N): CB 38.620 38.620 38.101 0.519 RESID 100 (N): H 7.443 7.443 7.848 -0.405 RESID 101 (M): N 115.650 115.650 121.337 -5.687 RESID 101 (M): HA 3.738 3.738 4.108 -0.370 RESID 101 (M): C 176.070 176.070 178.085 -2.015 RESID 101 (M): CA 59.510 59.510 58.992 0.518 RESID 101 (M): CB 35.170 35.170 32.571 2.599 RESID 101 (M): H 7.733 7.733 7.749 -0.016 RESID 102 (N): N 114.600 114.600 117.555 -2.955 RESID 102 (N): HA 4.832 4.832 4.438 0.394 RESID 102 (N): C 174.870 174.870 177.638 -2.768 RESID 102 (N): CA 53.610 53.610 56.048 -2.438 RESID 102 (N): CB 42.930 42.930 38.041 4.889 RESID 102 (N): H 7.189 7.189 8.255 -1.066 RESID 103 (S): C 175.690 175.690 176.386 -0.696 RESID 103 (S): CA 61.540 61.540 61.746 -0.206 RESID 103 (S): CB 63.350 63.350 62.744 0.606 RESID 104 (D): N 121.490 121.490 121.718 -0.228 RESID 104 (D): HA 4.750 4.750 4.467 0.283 RESID 104 (D): C 176.290 176.290 177.159 -0.869 RESID 104 (D): CA 56.560 56.560 56.475 0.085 RESID 104 (D): CB 41.330 41.330 40.932 0.398 RESID 104 (D): H 8.761 8.761 8.045 0.716 RESID 105 (A): N 121.330 121.330 118.703 2.627 RESID 105 (A): HA 4.352 4.352 4.505 -0.153 RESID 105 (A): C 175.950 175.950 177.470 -1.520 RESID 105 (A): CA 51.970 51.970 52.514 -0.544 RESID 105 (A): CB 18.890 18.890 20.112 -1.222 RESID 105 (A): H 7.847 7.847 7.671 0.176 RESID 106 (A): N 120.580 120.580 120.214 0.366 RESID 106 (A): HA 4.117 4.117 4.541 -0.424 RESID 106 (A): C 178.440 178.440 177.939 0.501 RESID 106 (A): CA 54.460 54.460 52.238 2.222 RESID 106 (A): CB 19.200 19.200 20.963 -1.763 RESID 106 (A): H 7.183 7.183 7.427 -0.244 RESID 107 (G): N 106.130 106.130 107.058 -0.928 RESID 107 (G): C 174.310 174.310 173.296 1.014 RESID 107 (G): CA 45.750 45.750 45.581 0.168 RESID 107 (G): H 8.554 8.554 8.376 0.178 RESID 108 (V): N 121.330 121.330 112.804 8.526 RESID 108 (V): HA 4.525 4.525 5.084 -0.559 RESID 108 (V): C 174.360 174.360 173.698 0.662 RESID 108 (V): CA 61.740 61.740 58.930 2.810 RESID 108 (V): CB 32.950 32.950 34.959 -2.009 RESID 108 (V): H 7.806 7.806 7.511 0.295 RESID 109 (N): N 124.120 124.120 119.320 4.800 RESID 109 (N): HA 4.991 4.991 5.025 -0.034 RESID 109 (N): C 172.880 172.880 173.493 -0.613 RESID 109 (N): CA 52.830 52.830 52.030 0.800 RESID 109 (N): CB 42.690 42.690 41.722 0.968 RESID 109 (N): H 8.617 8.617 8.747 -0.130 RESID 110 (L): N 124.250 124.250 124.727 -0.477 RESID 110 (L): HA 4.768 4.768 4.476 0.292 RESID 110 (L): C 173.470 173.470 174.987 -1.517 RESID 110 (L): CA 54.990 54.990 54.108 0.882 RESID 110 (L): CB 45.600 45.600 45.246 0.354 RESID 110 (L): H 7.885 7.885 8.494 -0.609 RESID 111 (S): N 116.380 116.380 117.711 -1.331 RESID 111 (S): HA 4.711 4.711 4.767 -0.056 RESID 111 (S): C 172.350 172.350 171.847 0.503 RESID 111 (S): CA 56.890 56.890 56.950 -0.060 RESID 111 (S): CB 66.410 66.410 64.822 1.588 RESID 111 (S): H 8.681 8.681 8.825 -0.144 RESID 112 (L): N 125.080 125.080 120.636 4.444 RESID 112 (L): HA 5.078 5.078 5.483 -0.405 RESID 112 (L): C 174.950 174.950 175.610 -0.660 RESID 112 (L): CA 53.480 53.480 53.775 -0.295 RESID 112 (L): CB 46.060 46.060 45.290 0.770 RESID 112 (L): H 8.482 8.482 8.211 0.271 RESID 113 (R): N 119.310 119.310 119.972 -0.662 RESID 113 (R): HA 4.835 4.835 4.822 0.013 RESID 113 (R): C 173.170 173.170 174.492 -1.322 RESID 113 (R): CA 54.530 54.530 54.339 0.191 RESID 113 (R): CB 34.090 34.090 34.844 -0.754 RESID 113 (R): H 8.471 8.471 9.287 -0.816 RESID 114 (R): N 122.950 122.950 121.182 1.768 RESID 114 (R): HA 5.274 5.274 4.584 0.690 RESID 114 (R): C 175.810 175.810 176.218 -0.408 RESID 114 (R): CA 54.660 54.660 55.463 -0.803 RESID 114 (R): CB 32.870 32.870 30.818 2.052 RESID 114 (R): H 8.976 8.976 8.611 0.365 RESID 115 (N): N 126.960 126.960 123.418 3.542 RESID 115 (N): HA 4.912 4.912 4.829 0.083 RESID 115 (N): C 175.230 175.230 175.122 0.108 RESID 115 (N): CA 51.910 51.910 51.583 0.327 RESID 115 (N): CB 39.970 39.970 39.218 0.752 RESID 115 (N): H 9.446 9.446 8.843 0.603 RESID 116 (G): N 116.850 116.850 115.535 1.315 RESID 116 (G): H 9.171 9.171 8.687 0.484 RESID 117 (N): N 125.360 125.360 121.989 3.371 RESID 117 (N): HA 4.425 4.425 4.827 -0.402 RESID 117 (N): C 172.050 172.050 174.196 -2.146 RESID 117 (N): CA 53.090 53.090 52.320 0.770 RESID 117 (N): CB 38.690 38.690 40.154 -1.464 RESID 117 (N): H 8.802 8.802 8.096 0.706 RESID 118 (I): N 118.420 118.420 116.246 2.174 RESID 118 (I): HA 4.613 4.613 4.465 0.148 RESID 118 (I): C 174.560 174.560 173.578 0.982 RESID 118 (I): CA 60.160 60.160 60.047 0.113 RESID 118 (I): CB 40.180 40.180 39.965 0.215 RESID 118 (I): H 7.661 7.661 8.054 -0.393 RESID 119 (V): N 127.270 127.270 122.725 4.545 RESID 119 (V): HA 4.778 4.778 4.481 0.297 RESID 119 (V): C 174.400 174.400 175.029 -0.629 RESID 119 (V): CA 62.130 62.130 60.382 1.748 RESID 119 (V): CB 34.290 34.290 33.089 1.201 RESID 119 (V): H 8.921 8.921 8.709 0.212 RESID 120 (I): N 125.190 125.190 122.295 2.895 RESID 120 (I): HA 4.642 4.642 4.717 -0.075 RESID 120 (I): C 174.760 174.760 173.518 1.242 RESID 120 (I): CA 61.080 61.080 59.478 1.602 RESID 120 (I): CB 42.340 42.340 40.297 2.043 RESID 120 (I): H 8.966 8.966 9.053 -0.087 RESID 121 (L): N 130.790 130.790 127.382 3.408 RESID 121 (L): HA 5.255 5.255 5.265 -0.010 RESID 121 (L): C 175.620 175.620 174.439 1.181 RESID 121 (L): CA 53.870 53.870 53.482 0.388 RESID 121 (L): CB 45.380 45.380 45.456 -0.076 RESID 121 (L): H 9.469 9.469 8.953 0.516 RESID 122 (E): N 127.240 127.240 126.090 1.150 RESID 122 (E): HA 5.065 5.065 5.392 -0.327 RESID 122 (E): C 175.150 175.150 174.616 0.534 RESID 122 (E): CA 55.380 55.380 54.632 0.748 RESID 122 (E): CB 33.820 33.820 34.450 -0.630 RESID 122 (E): H 8.737 8.737 9.196 -0.459 RESID 123 (G): N 110.660 110.660 111.045 -0.385 RESID 123 (G): C 172.210 172.210 171.991 0.219 RESID 123 (G): CA 45.360 45.360 45.506 -0.146 RESID 123 (G): H 8.926 8.926 9.015 -0.089 RESID 124 (R): N 122.760 122.760 117.890 4.870 RESID 124 (R): HA 4.971 4.971 5.188 -0.217 RESID 124 (R): C 173.450 173.450 173.786 -0.336 RESID 124 (R): CA 55.640 55.640 54.675 0.965 RESID 124 (R): CB 34.020 34.020 35.778 -1.758 RESID 124 (R): H 8.960 8.960 8.477 0.483 RESID 125 (A): N 125.310 125.310 123.662 1.648 RESID 125 (A): HA 4.802 4.802 4.675 0.127 RESID 125 (A): C 174.180 174.180 174.749 -0.569 RESID 125 (A): CA 51.060 51.060 50.497 0.563 RESID 125 (A): CB 22.120 22.120 22.139 -0.019 RESID 125 (A): H 8.798 8.798 9.100 -0.302 RESID 126 (D): N 122.090 122.090 125.797 -3.707 RESID 126 (D): HA 4.685 4.685 4.845 -0.160 RESID 126 (D): C 175.550 175.550 175.640 -0.090 RESID 126 (D): CA 53.550 53.550 53.398 0.152 RESID 126 (D): CB 40.850 40.850 42.065 -1.215 RESID 126 (D): H 8.538 8.538 8.421 0.117 RESID 127 (L): N 126.040 126.040 125.602 0.438 RESID 127 (L): HA 4.715 4.715 4.755 -0.040 RESID 127 (L): C 179.010 179.010 177.673 1.337 RESID 127 (L): CA 54.920 54.920 53.128 1.792 RESID 127 (L): CB 40.180 40.180 40.638 -0.458 RESID 127 (L): H 7.633 7.633 8.220 -0.587 RESID 128 (T): N 117.300 117.300 114.780 2.520 RESID 128 (T): HA 3.431 3.431 4.265 -0.834 RESID 128 (T): C 176.060 176.060 176.268 -0.208 RESID 128 (T): CA 66.910 66.910 64.961 1.949 RESID 128 (T): CB 69.320 69.320 68.726 0.594 RESID 128 (T): H 8.946 8.946 8.099 0.847 RESID 129 (S): N 114.130 114.130 117.622 -3.492 RESID 129 (S): HA 4.438 4.438 4.634 -0.196 RESID 129 (S): C 173.830 173.830 173.949 -0.119 RESID 129 (S): CA 58.980 58.980 58.744 0.236 RESID 129 (S): CB 63.840 63.840 63.264 0.577 RESID 129 (S): H 8.562 8.562 8.019 0.543 RESID 130 (V): N 122.310 122.310 119.959 2.351 RESID 130 (V): HA 4.022 4.022 4.064 -0.042 RESID 130 (V): C 175.000 175.000 176.613 -1.613 RESID 130 (V): CA 62.590 62.590 62.488 0.102 RESID 130 (V): CB 31.930 31.930 32.566 -0.636 RESID 130 (V): H 7.425 7.425 7.191 0.234 RESID 133 (P): C 177.250 177.250 176.851 0.399 RESID 133 (P): CA 64.420 64.420 64.137 0.283 RESID 133 (P): CB 32.260 32.260 32.111 0.149 RESID 134 (D): N 117.360 117.360 119.848 -2.488 RESID 134 (D): HA 4.846 4.846 4.774 0.072 RESID 134 (D): C 175.760 175.760 174.475 1.285 RESID 134 (D): CA 53.940 53.940 54.686 -0.746 RESID 134 (D): CB 41.870 41.870 40.568 1.302 RESID 134 (D): H 8.348 8.348 8.725 -0.377 RESID 135 (A): N 123.540 123.540 121.879 1.661 RESID 135 (A): HA 4.283 4.283 5.359 -1.076 RESID 135 (A): C 176.200 176.200 176.152 0.048 RESID 135 (A): CA 54.270 54.270 50.524 3.746 RESID 135 (A): CB 19.890 19.890 20.044 -0.154 RESID 135 (A): H 7.338 7.338 7.159 0.179 RESID 136 (D): N 124.730 124.730 124.639 0.091 RESID 136 (D): HA 4.669 4.669 5.225 -0.556 RESID 136 (D): C 173.480 173.480 175.189 -1.709 RESID 136 (D): CA 53.220 53.220 53.581 -0.361 RESID 136 (D): CB 42.540 42.540 44.983 -2.443 RESID 136 (D): H 8.066 8.066 8.399 -0.333 RESID 137 (V): N 125.150 125.150 121.914 3.236 RESID 137 (V): HA 5.207 5.207 4.972 0.235 RESID 137 (V): C 174.550 174.550 174.370 0.180 RESID 137 (V): CA 61.020 61.020 60.768 0.252 RESID 137 (V): CB 33.350 33.350 34.843 -1.494 RESID 137 (V): H 8.764 8.764 8.812 -0.048 RESID 138 (E): N 126.880 126.880 126.362 0.518 RESID 138 (E): HA 5.424 5.424 5.188 0.236 RESID 138 (E): C 173.470 173.470 174.608 -1.138 RESID 138 (E): CA 55.250 55.250 54.764 0.485 RESID 138 (E): CB 36.250 36.250 32.749 3.501 RESID 138 (E): H 8.521 8.521 9.246 -0.725 RESID 139 (L): N 126.920 126.920 128.936 -2.016 RESID 139 (L): HA 5.597 5.597 5.417 0.180 RESID 139 (L): C 174.620 174.620 175.046 -0.426 RESID 139 (L): CA 53.480 53.480 53.483 -0.003 RESID 139 (L): CB 46.330 46.330 45.187 1.143 RESID 139 (L): H 8.917 8.917 9.123 -0.206 RESID 140 (T): N 124.170 124.170 125.035 -0.865 RESID 140 (T): HA 5.452 5.452 5.042 0.410 RESID 140 (T): C 173.350 173.350 173.407 -0.057 RESID 140 (T): CA 62.520 62.520 62.047 0.472 RESID 140 (T): CB 71.080 71.080 69.778 1.303 RESID 140 (T): H 9.026 9.026 9.399 -0.373 RESID 141 (V): N 126.100 126.100 128.354 -2.254 RESID 141 (V): HA 4.803 4.803 5.243 -0.440 RESID 141 (V): C 172.450 172.450 173.728 -1.278 RESID 141 (V): CA 61.150 61.150 60.240 0.910 RESID 141 (V): CB 35.100 35.100 34.271 0.829 RESID 141 (V): H 9.670 9.670 9.250 0.420 RESID 142 (A): N 129.650 129.650 129.643 0.007 RESID 142 (A): HA 5.301 5.301 5.008 0.293 RESID 142 (A): C 175.870 175.870 175.577 0.293 RESID 142 (A): CA 50.470 50.470 49.462 1.008 RESID 142 (A): CB 21.710 21.710 21.763 -0.053 RESID 142 (A): H 8.770 8.770 9.057 -0.287 RESID 143 (F): N 120.760 120.760 118.170 2.590 RESID 143 (F): HA 4.665 4.665 5.519 -0.854 RESID 143 (F): C 174.760 174.760 173.573 1.187 RESID 143 (F): CA 56.490 56.490 53.630 2.860 RESID 143 (F): CB 41.260 41.260 40.685 0.574 RESID 143 (F): H 9.313 9.313 8.772 0.541 RESID 144 (P): HA 4.607 4.607 4.397 0.210 RESID 144 (P): C 174.230 174.230 175.504 -1.274 RESID 144 (P): CA 63.440 63.440 62.829 0.611 RESID 144 (P): CB 30.500 30.500 29.571 0.929 RESID 145 (A): N 119.630 119.630 121.293 -1.663 RESID 145 (A): HA 4.407 4.407 4.454 -0.047 RESID 145 (A): C 174.040 174.040 175.725 -1.685 RESID 145 (A): CA 50.400 50.400 51.955 -1.555 RESID 145 (A): CB 23.810 23.810 21.159 2.651 RESID 145 (A): H 7.234 7.234 8.382 -1.148 RESID 146 (A): N 117.290 117.290 119.717 -2.427 RESID 146 (A): HA 3.677 3.677 4.602 -0.925 RESID 146 (A): C 177.360 177.360 175.071 2.289 RESID 146 (A): CA 53.220 53.220 52.149 1.071 RESID 146 (A): CB 18.670 18.670 20.127 -1.457 RESID 146 (A): H 8.190 8.190 7.814 0.376 RESID 147 (V): N 120.660 120.660 124.757 -4.097 RESID 147 (V): HA 3.971 3.971 4.307 -0.336 RESID 147 (V): C 177.840 177.840 176.418 1.422 RESID 147 (V): CA 62.520 62.520 62.364 0.156 RESID 147 (V): CB 32.600 32.600 33.801 -1.202 RESID 147 (V): H 8.153 8.153 8.869 -0.716 RESID 148 (T): N 121.820 121.820 122.255 -0.435 RESID 148 (T): HA 4.250 4.250 4.556 -0.306 RESID 148 (T): C 175.570 175.570 175.055 0.515 RESID 148 (T): CA 63.110 63.110 62.795 0.315 RESID 148 (T): CB 68.780 68.780 69.960 -1.180 RESID 148 (T): H 9.060 9.060 8.887 0.173 RESID 149 (S): N 114.900 114.900 118.377 -3.477 RESID 149 (S): HA 4.604 4.604 4.778 -0.174 RESID 149 (S): C 172.740 172.740 172.411 0.329 RESID 149 (S): CA 57.670 57.670 58.509 -0.839 RESID 149 (S): CB 65.060 65.060 66.329 -1.268 RESID 149 (S): H 7.277 7.277 7.958 -0.681 RESID 150 (T): N 117.480 117.480 117.231 0.249 RESID 150 (T): HA 5.180 5.180 4.701 0.479 RESID 150 (T): C 171.280 171.280 173.243 -1.963 RESID 150 (T): CA 60.880 60.880 60.982 -0.102 RESID 150 (T): CB 68.780 68.780 71.157 -2.377 RESID 150 (T): H 8.391 8.391 8.341 0.050 RESID 151 (N): N 122.630 122.630 123.752 -1.122 RESID 151 (N): HA 5.208 5.208 5.087 0.121 RESID 151 (N): C 176.840 176.840 174.141 2.699 RESID 151 (N): CA 52.370 52.370 51.953 0.417 RESID 151 (N): CB 38.760 38.760 39.271 -0.511 RESID 151 (N): H 8.258 8.258 9.074 -0.816 RESID 152 (G): N 112.460 112.460 110.928 1.532 RESID 152 (G): C 171.530 171.530 172.107 -0.577 RESID 152 (G): CA 42.610 42.610 45.543 -2.933 RESID 152 (G): H 8.936 8.936 7.875 1.061 RESID 153 (D): N 118.450 118.450 122.562 -4.112 RESID 153 (D): HA 4.641 4.641 4.880 -0.239 RESID 153 (D): C 175.820 175.820 175.065 0.755 RESID 153 (D): CA 53.480 53.480 52.395 1.085 RESID 153 (D): CB 41.800 41.800 41.945 -0.145 RESID 153 (D): H 8.152 8.152 7.984 0.168 RESID 154 (R): N 125.660 125.660 125.014 0.646 RESID 154 (R): HA 4.671 4.671 4.224 0.447 RESID 154 (R): C 176.270 176.270 175.642 0.628 RESID 154 (R): CA 55.970 55.970 56.303 -0.333 RESID 154 (R): CB 29.290 29.290 29.722 -0.432 RESID 154 (R): H 8.461 8.461 8.481 -0.020 RESID 155 (I): N 126.290 126.290 124.406 1.884 RESID 155 (I): HA 4.029 4.029 4.007 0.022 RESID 155 (I): C 176.730 176.730 176.566 0.164 RESID 155 (I): CA 63.310 63.310 62.711 0.599 RESID 155 (I): CB 37.940 37.940 38.616 -0.676 RESID 155 (I): H 8.199 8.199 8.604 -0.405 RESID 156 (E): N 119.650 119.650 117.954 1.696 RESID 156 (E): HA 4.663 4.663 4.719 -0.056 RESID 156 (E): C 174.910 174.910 175.127 -0.217 RESID 156 (E): CA 54.460 54.460 52.940 1.520 RESID 156 (E): CB 31.790 31.790 29.619 2.171 RESID 156 (E): H 8.380 8.380 7.965 0.415 RESID 157 (P): HA 4.120 4.120 4.364 -0.244 RESID 157 (P): C 177.710 177.710 176.552 1.158 RESID 157 (P): CA 66.910 66.910 64.809 2.101 RESID 157 (P): CB 31.380 31.380 31.995 -0.616 RESID 158 (E): N 112.170 112.170 113.178 -1.008 RESID 158 (E): HA 4.541 4.541 4.664 -0.123 RESID 158 (E): C 174.890 174.890 174.275 0.615 RESID 158 (E): CA 57.080 57.080 55.573 1.507 RESID 158 (E): CB 30.370 30.370 30.494 -0.124 RESID 158 (E): H 8.514 8.514 8.639 -0.125 RESID 159 (V): N 118.090 118.090 120.390 -2.300 RESID 159 (V): HA 5.244 5.244 4.565 0.679 RESID 159 (V): C 174.260 174.260 174.089 0.171 RESID 159 (V): CA 61.870 61.870 61.005 0.865 RESID 159 (V): CB 35.240 35.240 33.961 1.279 RESID 159 (V): H 7.489 7.489 7.525 -0.036 RESID 160 (V): N 124.000 124.000 126.631 -2.631 RESID 160 (V): HA 4.897 4.897 4.407 0.490 RESID 160 (V): C 172.900 172.900 173.324 -0.424 RESID 160 (V): CA 59.050 59.050 60.203 -1.153 RESID 160 (V): CB 35.040 35.040 35.276 -0.236 RESID 160 (V): H 9.061 9.061 8.880 0.181 RESID 161 (Q): N 124.850 124.850 123.128 1.722 RESID 161 (Q): HA 5.669 5.669 5.381 0.288 RESID 161 (Q): C 174.090 174.090 173.653 0.437 RESID 161 (Q): CA 53.870 53.870 53.396 0.474 RESID 161 (Q): CB 36.590 36.590 33.427 3.163 RESID 161 (Q): H 8.729 8.729 8.625 0.104 RESID 162 (W): N 125.290 125.290 124.164 1.126 RESID 162 (W): HA 4.932 4.932 5.051 -0.119 RESID 162 (W): C 174.970 174.970 175.333 -0.363 RESID 162 (W): CA 58.980 58.980 55.880 3.100 RESID 162 (W): CB 33.210 33.210 32.818 0.392 RESID 162 (W): H 9.737 9.737 9.459 0.278 RESID 163 (K): N 124.450 124.450 124.440 0.010 RESID 163 (K): HA 4.949 4.949 4.620 0.329 RESID 163 (K): C 176.600 176.600 175.640 0.960 RESID 163 (K): CA 55.380 55.380 55.901 -0.521 RESID 163 (K): CB 32.200 32.200 33.149 -0.949 RESID 163 (K): H 8.607 8.607 8.611 -0.004 RESID 164 (L): N 126.720 126.720 126.830 -0.110 RESID 164 (L): HA 4.412 4.412 4.564 -0.152 RESID 164 (L): C 176.240 176.240 176.329 -0.089 RESID 164 (L): CA 55.710 55.710 53.170 2.540 RESID 164 (L): CB 42.070 42.070 41.761 0.309 RESID 164 (L): H 8.421 8.421 9.081 -0.660 RESID 165 (K): N 124.100 124.100 125.020 -0.920 RESID 165 (K): HA 4.567 4.567 4.977 -0.410 RESID 165 (K): C 174.700 174.700 174.420 0.280 RESID 165 (K): CA 54.140 54.140 53.180 0.960 RESID 165 (K): CB 33.070 33.070 34.603 -1.533 RESID 165 (K): H 8.478 8.478 8.643 -0.165 RESID 166 (P): HA 4.308 4.308 4.302 0.006 RESID 166 (P): C 176.680 176.680 178.430 -1.750 RESID 166 (P): CA 63.570 63.570 63.388 0.182 RESID 166 (P): CB 32.940 32.940 32.064 0.876 RESID 167 (G): N 108.330 108.330 110.328 -1.998 RESID 167 (G): C 173.420 173.420 173.919 -0.499 RESID 167 (G): CA 46.210 46.210 45.714 0.496 RESID 167 (G): H 7.569 7.569 8.717 -1.148 RESID 168 (V): N 109.980 109.980 117.529 -7.549 RESID 168 (V): HA 4.788 4.788 4.427 0.361 RESID 168 (V): C 176.480 176.480 174.599 1.881 RESID 168 (V): CA 59.050 59.050 60.136 -1.086 RESID 168 (V): CB 37.200 37.200 34.151 3.049 RESID 168 (V): H 6.866 6.866 7.417 -0.551 RESID 169 (V): N 125.260 125.260 121.911 3.349 RESID 169 (V): HA 4.753 4.753 4.808 -0.055 RESID 169 (V): C 176.760 176.760 175.126 1.634 RESID 169 (V): CA 62.650 62.650 60.045 2.605 RESID 169 (V): CB 32.150 32.150 33.476 -1.326 RESID 169 (V): H 8.860 8.860 8.233 0.627 RESID 170 (S): N 124.570 124.570 125.072 -0.502 RESID 170 (S): HA 4.986 4.986 4.930 0.056 RESID 170 (S): C 172.580 172.580 173.321 -0.741 RESID 170 (S): CA 59.120 59.120 57.275 1.845 RESID 170 (S): CB 66.220 66.220 66.132 0.088 RESID 170 (S): H 8.861 8.861 9.145 -0.284 RESID 171 (T): N 114.410 114.410 115.670 -1.260 RESID 171 (T): HA 4.854 4.854 4.813 0.041 RESID 171 (T): C 174.240 174.240 173.815 0.425 RESID 171 (T): CA 60.820 60.820 60.927 -0.107 RESID 171 (T): CB 71.260 71.260 69.613 1.647 RESID 171 (T): H 8.426 8.426 8.597 -0.171 RESID 172 (M): N 123.120 123.120 126.932 -3.812 RESID 172 (M): HA 4.641 4.641 4.764 -0.123 RESID 172 (M): C 174.230 174.230 174.834 -0.604 RESID 172 (M): CA 55.380 55.380 54.343 1.037 RESID 172 (M): CB 35.690 35.690 34.661 1.028 RESID 172 (M): H 8.340 8.340 8.960 -0.620 RESID 173 (S): N 116.190 116.190 118.367 -2.177 RESID 173 (S): HA 5.369 5.369 5.385 -0.016 RESID 173 (S): C 174.750 174.750 172.998 1.752 RESID 173 (S): CA 56.890 56.890 57.428 -0.538 RESID 173 (S): CB 65.960 65.960 66.622 -0.662 RESID 173 (S): H 8.587 8.587 8.765 -0.178 RESID 174 (A): N 127.330 127.330 126.363 0.967 RESID 174 (A): HA 5.387 5.387 5.010 0.377 RESID 174 (A): C 174.260 174.260 174.988 -0.728 RESID 174 (A): CA 52.700 52.700 52.005 0.695 RESID 174 (A): CB 23.370 23.370 22.429 0.941 RESID 174 (A): H 9.026 9.026 9.311 -0.285 RESID 175 (Q): N 117.210 117.210 123.339 -6.129 RESID 175 (Q): HA 5.610 5.610 5.431 0.179 RESID 175 (Q): C 173.590 173.590 174.378 -0.788 RESID 175 (Q): CA 54.400 54.400 54.037 0.363 RESID 175 (Q): CB 33.200 33.200 32.774 0.426 RESID 175 (Q): H 8.379 8.379 9.110 -0.731 RESID 176 (A): N 122.060 122.060 125.215 -3.155 RESID 176 (A): HA 4.656 4.656 5.118 -0.462 RESID 176 (A): C 174.200 174.200 174.620 -0.420 RESID 176 (A): CA 51.710 51.710 51.124 0.586 RESID 176 (A): CB 24.360 24.360 23.185 1.175 RESID 176 (A): H 8.749 8.749 9.010 -0.261 RESID 177 (R): N 119.960 119.960 121.108 -1.148 RESID 177 (R): HA 5.534 5.534 4.382 1.152 RESID 177 (R): C 176.370 176.370 174.755 1.615 RESID 177 (R): CA 54.660 54.660 55.807 -1.147 RESID 177 (R): CB 32.610 32.610 30.599 2.011 RESID 177 (R): H 7.795 7.795 8.307 -0.512 RESID 178 (Y): N 121.900 121.900 123.601 -1.701 RESID 178 (Y): HA 4.692 4.692 4.697 -0.005 RESID 178 (Y): C 173.740 173.740 175.815 -2.075 RESID 178 (Y): CA 58.260 58.260 55.455 2.805 RESID 178 (Y): CB 37.850 37.850 42.000 -4.150 RESID 178 (Y): H 8.574 8.574 8.715 -0.141 RESID 179 (T): N 116.560 116.560 114.448 2.112 RESID 179 (T): HA 3.723 3.723 4.389 -0.666 RESID 179 (T): C 173.170 173.170 173.849 -0.679 RESID 179 (T): CA 63.770 63.770 61.181 2.589 RESID 179 (T): CB 70.610 70.610 68.302 2.308 RESID 179 (T): H 8.254 8.254 8.311 -0.057 RESID 180 (D): N 125.790 125.790 125.641 0.149 RESID 180 (D): HA 4.296 4.296 4.581 -0.285 RESID 180 (D): C 175.690 175.690 176.566 -0.876 RESID 180 (D): CA 51.910 51.910 53.298 -1.388 RESID 180 (D): CB 41.980 41.980 42.785 -0.805 RESID 180 (D): H 8.175 8.175 8.494 -0.319 RESID 181 (P): HA 4.337 4.337 4.312 0.025 RESID 181 (P): C 177.880 177.880 177.241 0.639 RESID 181 (P): CA 64.490 64.490 64.414 0.076 RESID 181 (P): CB 32.220 32.220 32.176 0.044 RESID 182 (N): N 117.380 117.380 114.725 2.655 RESID 182 (N): HA 4.651 4.651 4.696 -0.045 RESID 182 (N): C 175.950 175.950 174.886 1.064 RESID 182 (N): CA 54.590 54.590 53.808 0.782 RESID 182 (N): CB 39.030 39.030 38.821 0.209 RESID 182 (N): H 8.539 8.539 8.488 0.051 RESID 183 (T): N 112.320 112.320 107.453 4.867 RESID 183 (T): HA 4.313 4.313 3.934 0.379 RESID 183 (T): C 174.800 174.800 173.948 0.852 RESID 183 (T): CA 62.520 62.520 63.313 -0.793 RESID 183 (T): CB 70.020 70.020 67.010 3.010 RESID 183 (T): H 7.733 7.733 7.677 0.056 RESID 184 (R): N 123.680 123.680 121.664 2.016 RESID 184 (R): HA 4.378 4.378 4.421 -0.043 RESID 184 (R): H 7.902 7.902 7.791 0.111 N HA C CA CB H RESID 17 (E): -1.262 -0.161 1.128 1.619 1.477 0.026 RESID 18 (N): -3.688 0.131 0.702 0.057 0.391 0.094 RESID 19 (L): -4.934 -0.476 0.772 1.363 0.749 0.006 RESID 20 (Y): -5.634 -0.039 -0.459 -1.873 -0.211 -0.499 RESID 21 (F): 2.692 -0.144 1.096 1.089 -1.227 0.276 RESID 22 (Q): -3.362 -0.035 0.095 0.578 0.444 0.114 RESID 23 (G): -3.652 ----- -0.089 -0.112 ----- -1.121 RESID 26 (L): ----- -0.581 0.257 1.490 2.224 ----- RESID 27 (R): 4.203 -0.456 -1.377 1.091 -0.069 -0.146 RESID 28 (V): 1.896 0.322 0.137 -0.293 2.279 0.206 RESID 29 (R): -2.064 0.229 -0.224 -0.320 2.259 -0.356 RESID 30 (A): -3.899 0.304 -0.326 0.193 1.496 -0.499 RESID 31 (S): -1.165 -0.165 0.336 -0.127 0.608 -0.072 RESID 32 (I): -1.109 0.552 0.979 -0.203 -0.479 -0.249 RESID 33 (T): 1.654 -0.396 -0.319 0.040 -0.324 0.560 RESID 34 (I): 0.218 -0.385 1.080 1.587 0.028 -0.587 RESID 35 (S): -0.414 0.209 -0.047 -1.208 1.957 0.415 RESID 36 (P): ----- ----- -0.737 0.566 0.213 ----- RESID 37 (D): -3.727 0.135 -2.712 -0.577 -0.614 -0.378 RESID 38 (D): -0.701 -0.359 -1.534 0.275 -3.263 0.298 RESID 39 (L): -1.983 -0.346 3.061 -0.562 0.199 -0.196 RESID 40 (V): -1.923 0.014 -0.032 1.134 0.410 0.901 RESID 41 (S): 1.517 -0.013 -1.461 -0.051 0.853 -0.362 RESID 42 (G): 0.986 ----- -0.064 1.962 ----- -0.279 RESID 43 (E): -0.149 0.064 0.326 -0.314 0.815 -0.427 RESID 44 (I): -1.432 0.373 -0.268 -0.598 3.190 0.090 RESID 45 (I): -1.303 -0.404 0.126 0.857 1.363 0.005 RESID 46 (A): -1.878 0.189 -1.888 0.843 0.300 -0.460 RESID 47 (A): -2.118 0.465 -1.524 0.725 3.259 0.411 RESID 48 (A): -6.266 0.652 -2.285 1.155 1.308 0.594 RESID 53 (S): ----- ----- -0.485 0.659 0.174 ----- RESID 54 (K): 0.688 0.059 -0.318 -0.652 -0.202 0.270 RESID 55 (D): 0.357 -0.040 0.536 -0.093 0.699 -0.442 RESID 56 (T): -4.707 -0.176 2.569 1.393 0.359 0.076 RESID 57 (G): 0.333 ----- -0.531 0.954 ----- 0.944 RESID 58 (P): ----- -0.137 -0.568 0.711 0.055 ----- RESID 59 (A): 3.624 -0.148 0.332 0.138 0.396 0.413 RESID 60 (L): 0.315 0.295 -1.213 -1.019 -0.257 -0.050 RESID 61 (D): -5.528 -0.166 1.501 0.553 0.578 -0.888 RESID 62 (G): 0.776 ----- 0.306 0.072 ----- 0.437 RESID 63 (D): -1.538 -0.024 0.266 1.002 1.493 -0.080 RESID 64 (V): -6.835 -0.091 0.311 -0.423 0.787 0.278 RESID 65 (P): ----- 0.212 ----- ----- ----- ----- RESID 66 (F): -0.471 0.293 ----- ----- ----- -1.485 RESID 67 (S): -2.382 0.030 -1.072 0.509 ----- -0.399 RESID 68 (Q): 1.530 0.182 0.679 0.234 -0.272 0.575 RESID 69 (K): 0.795 0.093 0.092 1.528 0.373 0.262 RESID 70 (V): -2.566 0.384 -0.530 0.555 1.034 -0.119 RESID 71 (A): -3.674 0.086 0.865 0.711 1.044 -0.143 RESID 72 (V): 1.458 0.038 -0.126 0.198 0.509 0.322 RESID 73 (S): -0.439 0.139 1.135 -0.098 0.219 0.493 RESID 74 (N): -0.584 0.213 -0.295 1.053 -0.127 0.150 RESID 75 (Y): -3.089 -0.126 0.236 -0.206 1.240 -0.691 RESID 76 (D): -0.546 -0.471 0.332 0.598 -1.569 -0.242 RESID 77 (S): -3.105 -0.265 0.617 1.020 -0.301 -1.210 RESID 78 (D): -3.598 -0.064 -1.607 0.788 -0.344 -0.252 RESID 79 (G): 2.049 ----- -1.170 0.466 ----- 0.246 RESID 80 (Y): -3.792 -0.450 -0.060 -1.428 0.665 -0.036 RESID 81 (V): -2.307 -0.194 0.243 -0.262 0.916 0.056 RESID 82 (G): -2.819 ----- 1.787 1.262 ----- -0.860 RESID 83 (S): 7.737 0.074 -2.838 1.343 0.552 0.641 RESID 84 (Q): 3.031 -0.029 -1.053 -0.354 0.233 0.005 RESID 85 (A): -2.158 0.721 0.757 -0.590 2.487 0.286 RESID 86 (V): -6.348 0.141 0.604 -0.694 1.967 -0.197 RESID 87 (F): -3.020 0.269 0.514 -0.514 -0.378 -0.593 RESID 88 (S): -1.920 0.192 -0.862 -0.234 -0.099 -0.697 RESID 89 (D): 0.661 -0.324 0.156 0.570 -1.399 -0.206 RESID 90 (L): 4.615 -0.485 0.897 1.879 -1.411 1.330 RESID 91 (T): -2.098 -0.436 0.623 1.733 -0.186 0.163 RESID 92 (F): -4.818 0.113 2.402 -3.627 -3.256 0.564 RESID 93 (A): -1.363 0.296 0.905 -0.205 0.907 -0.399 RESID 94 (E): 0.558 -0.144 -0.910 0.731 1.028 -0.271 RESID 95 (L): -3.254 -0.114 1.216 -0.156 ----- -0.151 RESID 96 (P): ----- ----- 1.272 0.306 0.500 ----- RESID 97 (Q): -3.970 0.086 -0.684 -1.159 0.179 -0.087 RESID 98 (L): 4.593 -0.601 0.275 0.496 1.329 -0.369 RESID 99 (A): -4.617 -0.197 -2.374 -0.064 0.497 -0.250 RESID 100 (N): -5.053 -0.006 -1.900 -2.038 0.519 -0.405 RESID 101 (M): -5.687 -0.370 -2.015 0.518 2.599 -0.016 RESID 102 (N): -2.955 0.394 -2.768 -2.438 4.889 -1.066 RESID 103 (S): ----- ----- -0.696 -0.206 0.606 ----- RESID 104 (D): -0.228 0.283 -0.869 0.085 0.398 0.716 RESID 105 (A): 2.627 -0.153 -1.520 -0.544 -1.222 0.176 RESID 106 (A): 0.366 -0.424 0.501 2.222 -1.763 -0.244 RESID 107 (G): -0.928 ----- 1.014 0.168 ----- 0.178 RESID 108 (V): 8.526 -0.559 0.662 2.810 -2.009 0.295 RESID 109 (N): 4.800 -0.034 -0.613 0.800 0.968 -0.130 RESID 110 (L): -0.477 0.292 -1.517 0.882 0.354 -0.609 RESID 111 (S): -1.331 -0.056 0.503 -0.060 1.588 -0.144 RESID 112 (L): 4.444 -0.405 -0.660 -0.295 0.770 0.271 RESID 113 (R): -0.662 0.013 -1.322 0.191 -0.754 -0.816 RESID 114 (R): 1.768 0.690 -0.408 -0.803 2.052 0.365 RESID 115 (N): 3.542 0.083 0.108 0.327 0.752 0.603 RESID 116 (G): 1.315 ----- ----- ----- ----- 0.484 RESID 117 (N): 3.371 -0.402 -2.146 0.770 -1.464 0.706 RESID 118 (I): 2.174 0.148 0.982 0.113 0.215 -0.393 RESID 119 (V): 4.545 0.297 -0.629 1.748 1.201 0.212 RESID 120 (I): 2.895 -0.075 1.242 1.602 2.043 -0.087 RESID 121 (L): 3.408 -0.010 1.181 0.388 -0.076 0.516 RESID 122 (E): 1.150 -0.327 0.534 0.748 -0.630 -0.459 RESID 123 (G): -0.385 ----- 0.219 -0.146 ----- -0.089 RESID 124 (R): 4.870 -0.217 -0.336 0.965 -1.758 0.483 RESID 125 (A): 1.648 0.127 -0.569 0.563 -0.019 -0.302 RESID 126 (D): -3.707 -0.160 -0.090 0.152 -1.215 0.117 RESID 127 (L): 0.438 -0.040 1.337 1.792 -0.458 -0.587 RESID 128 (T): 2.520 -0.834 -0.208 1.949 0.594 0.847 RESID 129 (S): -3.492 -0.196 -0.119 0.236 0.577 0.543 RESID 130 (V): 2.351 -0.042 -1.613 0.102 -0.636 0.234 RESID 133 (P): ----- ----- 0.399 0.283 0.149 ----- RESID 134 (D): -2.488 0.072 1.285 -0.746 1.302 -0.377 RESID 135 (A): 1.661 -1.076 0.048 3.746 -0.154 0.179 RESID 136 (D): 0.091 -0.556 -1.709 -0.361 -2.443 -0.333 RESID 137 (V): 3.236 0.235 0.180 0.252 -1.494 -0.048 RESID 138 (E): 0.518 0.236 -1.138 0.485 3.501 -0.725 RESID 139 (L): -2.016 0.180 -0.426 -0.003 1.143 -0.206 RESID 140 (T): -0.865 0.410 -0.057 0.472 1.303 -0.373 RESID 141 (V): -2.254 -0.440 -1.278 0.910 0.829 0.420 RESID 142 (A): 0.007 0.293 0.293 1.008 -0.053 -0.287 RESID 143 (F): 2.590 -0.854 1.187 2.860 0.574 0.541 RESID 144 (P): ----- 0.210 -1.274 0.611 0.929 ----- RESID 145 (A): -1.663 -0.047 -1.685 -1.555 2.651 -1.148 RESID 146 (A): -2.427 -0.925 2.289 1.071 -1.457 0.376 RESID 147 (V): -4.097 -0.336 1.422 0.156 -1.202 -0.716 RESID 148 (T): -0.435 -0.306 0.515 0.315 -1.180 0.173 RESID 149 (S): -3.477 -0.174 0.329 -0.839 -1.268 -0.681 RESID 150 (T): 0.249 0.479 -1.963 -0.102 -2.377 0.050 RESID 151 (N): -1.122 0.121 2.699 0.417 -0.511 -0.816 RESID 152 (G): 1.532 ----- -0.577 -2.933 ----- 1.061 RESID 153 (D): -4.112 -0.239 0.755 1.085 -0.145 0.168 RESID 154 (R): 0.646 0.447 0.628 -0.333 -0.432 -0.020 RESID 155 (I): 1.884 0.022 0.164 0.599 -0.676 -0.405 RESID 156 (E): 1.696 -0.056 -0.217 1.520 2.171 0.415 RESID 157 (P): ----- -0.244 1.158 2.101 -0.616 ----- RESID 158 (E): -1.008 -0.123 0.615 1.507 -0.124 -0.125 RESID 159 (V): -2.300 0.679 0.171 0.865 1.279 -0.036 RESID 160 (V): -2.631 0.490 -0.424 -1.153 -0.236 0.181 RESID 161 (Q): 1.722 0.288 0.437 0.474 3.163 0.104 RESID 162 (W): 1.126 -0.119 -0.363 3.100 0.392 0.278 RESID 163 (K): 0.010 0.329 0.960 -0.521 -0.949 -0.004 RESID 164 (L): -0.110 -0.152 -0.089 2.540 0.309 -0.660 RESID 165 (K): -0.920 -0.410 0.280 0.960 -1.533 -0.165 RESID 166 (P): ----- 0.006 -1.750 0.182 0.876 ----- RESID 167 (G): -1.998 ----- -0.499 0.496 ----- -1.148 RESID 168 (V): -7.549 0.361 1.881 -1.086 3.049 -0.551 RESID 169 (V): 3.349 -0.055 1.634 2.605 -1.326 0.627 RESID 170 (S): -0.502 0.056 -0.741 1.845 0.088 -0.284 RESID 171 (T): -1.260 0.041 0.425 -0.107 1.647 -0.171 RESID 172 (M): -3.812 -0.123 -0.604 1.037 1.028 -0.620 RESID 173 (S): -2.177 -0.016 1.752 -0.538 -0.662 -0.178 RESID 174 (A): 0.967 0.377 -0.728 0.695 0.941 -0.285 RESID 175 (Q): -6.129 0.179 -0.788 0.363 0.426 -0.731 RESID 176 (A): -3.155 -0.462 -0.420 0.586 1.175 -0.261 RESID 177 (R): -1.148 1.152 1.615 -1.147 2.011 -0.512 RESID 178 (Y): -1.701 -0.005 -2.075 2.805 -4.150 -0.141 RESID 179 (T): 2.112 -0.666 -0.679 2.589 2.308 -0.057 RESID 180 (D): 0.149 -0.285 -0.876 -1.388 -0.805 -0.319 RESID 181 (P): ----- 0.025 0.639 0.076 0.044 ----- RESID 182 (N): 2.655 -0.045 1.064 0.782 0.209 0.051 RESID 183 (T): 4.867 0.379 0.852 -0.793 3.010 0.056 RESID 184 (R): 2.016 -0.043 ----- ----- ----- 0.111 DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 149 Average Difference: 0.561 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 167 Average Difference: 0.019 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 157 Average Difference: 0.042 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 157 Average Difference: -0.389 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 145 Average Difference: -0.349 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 149 Average Difference: 0.071 +/- 0.480 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 16 (R): N 120.450 120.450 124.125 -3.675 RESID 16 (R): HA 4.257 4.257 4.572 -0.315 RESID 16 (R): C 176.490 176.490 175.779 0.711 RESID 16 (R): CA 56.460 56.460 55.894 0.566 RESID 16 (R): CB 30.980 30.980 30.506 0.474 RESID 16 (R): H 8.246 8.246 8.428 -0.182 RESID 17 (E): N 121.190 121.190 122.892 -1.702 RESID 17 (E): HA 4.178 4.178 4.454 -0.276 RESID 17 (E): C 176.230 176.230 176.386 -0.156 RESID 17 (E): CA 57.270 57.270 55.969 1.301 RESID 17 (E): CB 30.180 30.180 30.402 -0.222 RESID 17 (E): H 8.598 8.598 8.542 0.056 RESID 18 (N): N 119.050 119.050 116.874 2.176 RESID 18 (N): HA 4.613 4.613 4.551 0.062 RESID 18 (N): C 174.970 174.970 174.344 0.626 RESID 18 (N): CA 53.410 53.410 53.655 -0.245 RESID 18 (N): CB 39.000 39.000 38.057 0.943 RESID 18 (N): H 8.347 8.347 8.728 -0.381 RESID 19 (L): N 122.080 122.080 122.771 -0.691 RESID 19 (L): HA 4.180 4.180 4.637 -0.457 RESID 19 (L): C 176.930 176.930 175.755 1.175 RESID 19 (L): CA 55.570 55.570 55.013 0.557 RESID 19 (L): CB 42.620 42.620 41.739 0.881 RESID 19 (L): H 8.022 8.022 8.109 -0.087 RESID 20 (Y): N 119.750 119.750 127.896 -8.146 RESID 20 (Y): HA 4.490 4.490 4.729 -0.239 RESID 20 (Y): C 175.560 175.560 174.866 0.694 RESID 20 (Y): CA 57.950 57.950 57.117 0.833 RESID 20 (Y): CB 38.850 38.850 38.982 -0.132 RESID 20 (Y): H 8.005 8.005 8.465 -0.460 RESID 21 (F): N 121.300 121.300 128.339 -7.039 RESID 21 (F): HA 4.537 4.537 4.582 -0.045 RESID 21 (F): C 175.350 175.350 175.442 -0.092 RESID 21 (F): CA 58.210 58.210 58.715 -0.506 RESID 21 (F): CB 39.940 39.940 40.106 -0.166 RESID 21 (F): H 8.118 8.118 8.572 -0.454 RESID 22 (Q): N 122.100 122.100 127.191 -5.091 RESID 22 (Q): HA 4.257 4.257 4.226 0.031 RESID 22 (Q): C 175.760 175.760 176.228 -0.468 RESID 22 (Q): CA 56.020 56.020 55.910 0.110 RESID 22 (Q): CB 29.750 29.750 30.502 -0.752 RESID 22 (Q): H 8.202 8.202 8.059 0.143 RESID 23 (G): N 108.260 108.260 108.824 -0.564 RESID 23 (G): C 173.340 173.340 174.131 -0.791 RESID 23 (G): CA 45.340 45.340 45.568 -0.228 RESID 23 (G): H 7.529 7.529 8.052 -0.523 RESID 26 (L): HA 4.882 4.882 5.245 -0.363 RESID 26 (L): C 175.590 175.590 174.066 1.524 RESID 26 (L): CA 55.430 55.430 53.579 1.851 RESID 26 (L): CB 46.040 46.040 45.004 1.036 RESID 27 (R): N 127.470 127.470 125.286 2.184 RESID 27 (R): HA 5.102 5.102 5.344 -0.242 RESID 27 (R): C 173.540 173.540 174.290 -0.750 RESID 27 (R): CA 55.200 55.200 53.773 1.427 RESID 27 (R): CB 34.210 34.210 33.412 0.798 RESID 27 (R): H 9.050 9.050 9.599 -0.549 RESID 28 (V): N 126.200 126.200 117.434 8.766 RESID 28 (V): HA 5.181 5.181 5.304 -0.123 RESID 28 (V): C 175.070 175.070 173.990 1.080 RESID 28 (V): CA 60.420 60.420 60.330 0.090 RESID 28 (V): CB 34.950 34.950 34.229 0.721 RESID 28 (V): H 9.256 9.256 9.020 0.236 RESID 29 (R): N 125.660 125.660 128.221 -2.561 RESID 29 (R): HA 5.261 5.261 5.308 -0.047 RESID 29 (R): C 174.450 174.450 174.303 0.147 RESID 29 (R): CA 54.090 54.090 53.910 0.180 RESID 29 (R): CB 34.140 34.140 33.555 0.585 RESID 29 (R): H 8.896 8.896 9.222 -0.326 RESID 30 (A): N 126.340 126.340 131.118 -4.778 RESID 30 (A): HA 5.469 5.469 5.312 0.157 RESID 30 (A): C 175.320 175.320 175.333 -0.013 RESID 30 (A): CA 50.510 50.510 50.279 0.231 RESID 30 (A): CB 22.710 22.710 21.200 1.510 RESID 30 (A): H 8.904 8.904 9.236 -0.332 RESID 31 (S): N 119.770 119.770 121.160 -1.390 RESID 31 (S): HA 5.623 5.623 5.780 -0.157 RESID 31 (S): C 173.740 173.740 173.212 0.528 RESID 31 (S): CA 56.240 56.240 55.799 0.441 RESID 31 (S): CB 64.840 64.840 64.823 0.017 RESID 31 (S): H 8.985 8.985 9.167 -0.182 RESID 32 (I): N 121.310 121.310 124.116 -2.806 RESID 32 (I): HA 5.247 5.247 4.753 0.494 RESID 32 (I): C 174.970 174.970 173.781 1.189 RESID 32 (I): CA 59.510 59.510 59.584 -0.074 RESID 32 (I): CB 41.850 41.850 41.742 0.108 RESID 32 (I): H 8.936 8.936 9.188 -0.252 RESID 33 (T): N 122.930 122.930 121.857 1.073 RESID 33 (T): HA 4.881 4.881 5.375 -0.494 RESID 33 (T): C 172.590 172.590 172.928 -0.338 RESID 33 (T): CA 61.930 61.930 61.614 0.317 RESID 33 (T): CB 71.130 71.130 70.825 0.305 RESID 33 (T): H 9.679 9.679 9.040 0.639 RESID 34 (I): N 128.720 128.720 128.635 0.085 RESID 34 (I): HA 4.615 4.615 5.139 -0.524 RESID 34 (I): C 175.170 175.170 173.824 1.346 RESID 34 (I): CA 60.680 60.680 58.800 1.880 RESID 34 (I): CB 40.430 40.430 40.630 -0.200 RESID 34 (I): H 8.644 8.644 9.080 -0.436 RESID 35 (S): N 125.340 125.340 125.213 0.127 RESID 35 (S): HA 4.897 4.897 4.971 -0.074 RESID 35 (S): C 173.700 173.700 173.121 0.579 RESID 35 (S): CA 56.370 56.370 56.199 0.171 RESID 35 (S): CB 64.510 64.510 63.351 1.159 RESID 35 (S): H 9.413 9.413 9.081 0.332 RESID 36 (P): C 175.420 175.420 176.877 -1.457 RESID 36 (P): CA 64.680 64.680 64.216 0.465 RESID 36 (P): CB 31.770 31.770 31.878 -0.108 RESID 37 (D): N 114.040 114.040 117.384 -3.344 RESID 37 (D): HA 4.642 4.642 4.507 0.135 RESID 37 (D): C 173.770 173.770 176.199 -2.429 RESID 37 (D): CA 53.490 53.490 53.925 -0.435 RESID 37 (D): CB 40.490 40.490 40.781 -0.291 RESID 37 (D): H 7.679 7.679 8.037 -0.358 RESID 38 (D): N 116.030 116.030 115.725 0.305 RESID 38 (D): HA 3.969 3.969 4.189 -0.220 RESID 38 (D): C 172.640 172.640 174.079 -1.439 RESID 38 (D): CA 55.550 55.550 55.198 0.352 RESID 38 (D): CB 36.360 36.360 39.660 -3.300 RESID 38 (D): H 8.368 8.368 7.981 0.387 RESID 39 (L): N 113.820 113.820 119.259 -5.439 RESID 39 (L): HA 5.232 5.232 5.406 -0.174 RESID 39 (L): C 177.910 177.910 174.778 3.132 RESID 39 (L): CA 52.750 52.750 53.819 -1.069 RESID 39 (L): CB 45.250 45.250 44.066 1.184 RESID 39 (L): H 7.086 7.086 7.343 -0.257 RESID 40 (V): N 122.460 122.460 128.237 -5.777 RESID 40 (V): HA 5.035 5.035 4.858 0.177 RESID 40 (V): C 175.160 175.160 175.138 0.022 RESID 40 (V): CA 62.090 62.090 60.440 1.650 RESID 40 (V): CB 34.410 34.410 33.715 0.695 RESID 40 (V): H 10.020 10.020 9.286 0.734 RESID 41 (S): N 121.400 121.400 119.994 1.406 RESID 41 (S): HA 5.077 5.077 4.788 0.289 RESID 41 (S): C 171.710 171.710 172.767 -1.057 RESID 41 (S): CA 56.500 56.500 56.407 0.093 RESID 41 (S): CB 66.850 66.850 66.510 0.340 RESID 41 (S): H 8.858 8.858 9.139 -0.281 RESID 42 (G): N 108.790 108.790 105.672 3.118 RESID 42 (G): C 170.990 170.990 170.872 0.118 RESID 42 (G): CA 47.100 47.100 45.407 1.694 RESID 42 (G): H 7.738 7.738 8.092 -0.354 RESID 43 (E): N 117.740 117.740 118.267 -0.527 RESID 43 (E): HA 5.418 5.418 5.256 0.162 RESID 43 (E): C 175.080 175.080 174.658 0.422 RESID 43 (E): CA 54.470 54.470 54.715 -0.245 RESID 43 (E): CB 34.550 34.550 33.706 0.844 RESID 43 (E): H 8.506 8.506 8.819 -0.313 RESID 44 (I): N 122.500 122.500 123.663 -1.163 RESID 44 (I): HA 5.020 5.020 5.116 -0.096 RESID 44 (I): C 174.100 174.100 174.443 -0.343 RESID 44 (I): CA 59.930 59.930 60.084 -0.154 RESID 44 (I): CB 43.270 43.270 40.620 2.650 RESID 44 (I): H 9.355 9.355 9.247 0.108 RESID 45 (I): N 126.970 126.970 128.752 -1.782 RESID 45 (I): HA 4.211 4.211 4.580 -0.369 RESID 45 (I): C 173.920 173.920 173.766 0.154 RESID 45 (I): CA 60.690 60.690 59.605 1.085 RESID 45 (I): CB 41.580 41.580 40.361 1.219 RESID 45 (I): H 9.053 9.053 9.279 -0.226 RESID 46 (A): N 128.540 128.540 130.739 -2.199 RESID 46 (A): HA 4.950 4.950 5.228 -0.278 RESID 46 (A): C 173.270 173.270 175.082 -1.812 RESID 46 (A): CA 50.840 50.840 49.856 0.984 RESID 46 (A): CB 21.020 21.020 21.110 -0.090 RESID 46 (A): H 8.611 8.611 9.234 -0.623 RESID 47 (A): N 124.920 124.920 126.483 -1.563 RESID 47 (A): HA 5.210 5.210 4.805 0.405 RESID 47 (A): C 173.720 173.720 175.068 -1.348 RESID 47 (A): CA 51.160 51.160 50.605 0.555 RESID 47 (A): CB 24.340 24.340 21.923 2.417 RESID 47 (A): H 9.068 9.068 9.164 -0.096 RESID 48 (A): N 120.770 120.770 126.970 -6.200 RESID 48 (A): HA 5.609 5.609 4.974 0.635 RESID 48 (A): C 173.850 173.850 176.106 -2.256 RESID 48 (A): CA 51.160 51.160 49.892 1.268 RESID 48 (A): CB 23.920 23.920 22.764 1.156 RESID 48 (A): H 9.460 9.460 8.961 0.499 RESID 53 (S): C 174.960 174.960 175.329 -0.369 RESID 53 (S): CA 61.450 61.450 60.613 0.837 RESID 53 (S): CB 63.490 63.490 63.097 0.393 RESID 54 (K): N 120.010 120.010 118.335 1.675 RESID 54 (K): HA 4.434 4.434 4.397 0.037 RESID 54 (K): C 176.020 176.020 176.130 -0.110 RESID 54 (K): CA 55.670 55.670 56.288 -0.618 RESID 54 (K): CB 32.790 32.790 32.689 0.101 RESID 54 (K): H 8.065 8.065 7.868 0.197 RESID 55 (D): N 121.500 121.500 121.200 0.300 RESID 55 (D): HA 4.570 4.570 4.851 -0.281 RESID 55 (D): C 176.210 176.210 174.912 1.298 RESID 55 (D): CA 54.590 54.590 53.921 0.669 RESID 55 (D): CB 42.120 42.120 41.926 0.194 RESID 55 (D): H 7.342 7.342 7.817 -0.475 RESID 56 (T): N 115.620 115.620 119.099 -3.479 RESID 56 (T): HA 4.351 4.351 4.506 -0.155 RESID 56 (T): C 175.850 175.850 173.324 2.526 RESID 56 (T): CA 61.770 61.770 60.691 1.079 RESID 56 (T): CB 69.370 69.370 69.401 -0.031 RESID 56 (T): H 8.279 8.279 8.255 0.024 RESID 57 (G): N 109.740 109.740 110.065 -0.325 RESID 57 (G): C 171.580 171.580 171.977 -0.397 RESID 57 (G): CA 45.570 45.570 45.004 0.566 RESID 57 (G): H 8.392 8.392 8.140 0.252 RESID 58 (P): HA 4.242 4.242 4.418 -0.176 RESID 58 (P): C 175.250 175.250 176.148 -0.898 RESID 58 (P): CA 63.580 63.580 62.462 1.118 RESID 58 (P): CB 32.650 32.650 32.626 0.024 RESID 59 (A): N 125.720 125.720 123.606 2.114 RESID 59 (A): HA 4.551 4.551 4.595 -0.044 RESID 59 (A): C 177.290 177.290 177.025 0.265 RESID 59 (A): CA 50.910 50.910 51.182 -0.272 RESID 59 (A): CB 21.770 21.770 19.896 1.873 RESID 59 (A): H 8.519 8.519 8.274 0.245 RESID 60 (L): N 121.740 121.740 124.541 -2.801 RESID 60 (L): HA 4.784 4.784 4.288 0.496 RESID 60 (L): C 175.420 175.420 176.937 -1.517 RESID 60 (L): CA 53.280 53.280 54.405 -1.125 RESID 60 (L): CB 42.590 42.590 42.571 0.019 RESID 60 (L): H 8.363 8.363 8.546 -0.183 RESID 61 (D): N 117.480 117.480 125.837 -8.357 RESID 61 (D): HA 4.559 4.559 4.624 -0.065 RESID 61 (D): C 177.190 177.190 175.416 1.774 RESID 61 (D): CA 53.890 53.890 54.058 -0.168 RESID 61 (D): CB 41.170 41.170 40.415 0.755 RESID 61 (D): H 7.758 7.758 8.678 -0.920 RESID 62 (G): N 109.820 109.820 111.239 -1.419 RESID 62 (G): C 173.360 173.360 172.638 0.722 RESID 62 (G): CA 45.130 45.130 45.177 -0.047 RESID 62 (G): H 8.656 8.656 7.625 1.031 RESID 63 (D): N 121.160 121.160 123.642 -2.482 RESID 63 (D): HA 4.502 4.502 4.732 -0.230 RESID 63 (D): C 176.020 176.020 176.167 -0.147 RESID 63 (D): CA 55.100 55.100 53.518 1.582 RESID 63 (D): CB 41.720 41.720 40.937 0.783 RESID 63 (D): H 8.099 8.099 8.176 -0.077 RESID 64 (V): N 114.530 114.530 122.345 -7.815 RESID 64 (V): HA 4.441 4.441 4.553 -0.112 RESID 64 (V): C 175.410 175.410 175.255 0.155 RESID 64 (V): CA 57.510 57.510 57.678 -0.168 RESID 64 (V): CB 33.800 33.800 32.180 1.620 RESID 64 (V): H 7.721 7.721 7.835 -0.114 RESID 65 (P): HA 4.475 4.475 4.250 0.225 RESID 66 (F): N 113.770 113.770 112.996 0.774 RESID 66 (F): HA 5.285 5.285 4.969 0.316 RESID 66 (F): H 5.717 5.717 7.295 -1.578 RESID 67 (S): N 116.550 116.550 118.082 -1.532 RESID 67 (S): HA 4.037 4.037 4.030 0.007 RESID 67 (S): C 175.300 175.300 176.351 -1.051 RESID 67 (S): CA 63.030 63.030 62.682 0.348 RESID 67 (S): H 7.521 7.521 7.854 -0.333 RESID 68 (Q): N 120.360 120.360 118.673 1.687 RESID 68 (Q): HA 4.421 4.421 4.198 0.223 RESID 68 (Q): C 177.110 177.110 176.740 0.370 RESID 68 (Q): CA 58.130 58.130 58.102 0.028 RESID 68 (Q): CB 27.340 27.340 28.064 -0.724 RESID 68 (Q): H 9.197 9.197 8.440 0.757 RESID 69 (K): N 118.620 118.620 116.595 2.025 RESID 69 (K): HA 4.598 4.598 4.582 0.016 RESID 69 (K): C 175.180 175.180 174.807 0.373 RESID 69 (K): CA 57.480 57.480 55.584 1.896 RESID 69 (K): CB 34.170 34.170 34.173 -0.003 RESID 69 (K): H 8.465 8.465 8.273 0.192 RESID 70 (V): N 117.230 117.230 120.431 -3.201 RESID 70 (V): HA 4.979 4.979 4.786 0.193 RESID 70 (V): C 173.500 173.500 174.165 -0.665 RESID 70 (V): CA 60.820 60.820 59.733 1.087 RESID 70 (V): CB 35.320 35.320 33.461 1.859 RESID 70 (V): H 7.585 7.585 7.689 -0.104 RESID 71 (A): N 129.280 129.280 133.478 -4.198 RESID 71 (A): HA 4.936 4.936 4.700 0.236 RESID 71 (A): C 177.020 177.020 175.766 1.254 RESID 71 (A): CA 51.320 51.320 50.955 0.365 RESID 71 (A): CB 21.190 21.190 19.275 1.915 RESID 71 (A): H 9.009 9.009 9.224 -0.215 RESID 72 (V): N 127.330 127.330 125.716 1.614 RESID 72 (V): HA 5.163 5.163 5.116 0.047 RESID 72 (V): C 175.860 175.860 175.026 0.834 RESID 72 (V): CA 61.880 61.880 60.702 1.178 RESID 72 (V): CB 33.630 33.630 33.467 0.163 RESID 72 (V): H 9.082 9.082 8.332 0.750 RESID 73 (S): N 122.040 122.040 123.762 -1.722 RESID 73 (S): HA 4.951 4.951 4.875 0.076 RESID 73 (S): C 173.460 173.460 172.508 0.952 RESID 73 (S): CA 57.220 57.220 56.852 0.367 RESID 73 (S): CB 66.700 66.700 66.456 0.244 RESID 73 (S): H 9.520 9.520 9.239 0.281 RESID 74 (N): N 119.030 119.030 118.591 0.439 RESID 74 (N): HA 5.005 5.005 4.908 0.097 RESID 74 (N): C 174.040 174.040 174.168 -0.128 RESID 74 (N): CA 54.590 54.590 53.221 1.369 RESID 74 (N): CB 39.580 39.580 39.903 -0.323 RESID 74 (N): H 8.713 8.713 8.531 0.182 RESID 75 (Y): N 124.580 124.580 121.209 3.371 RESID 75 (Y): HA 4.582 4.582 4.679 -0.097 RESID 75 (Y): C 173.570 173.570 173.487 0.083 RESID 75 (Y): CA 57.480 57.480 58.255 -0.776 RESID 75 (Y): CB 42.490 42.490 41.357 1.133 RESID 75 (Y): H 8.409 8.409 9.193 -0.784 RESID 76 (D): N 128.860 128.860 129.681 -0.821 RESID 76 (D): HA 5.093 5.093 5.309 -0.216 RESID 76 (D): C 174.750 174.750 174.416 0.334 RESID 76 (D): CA 53.420 53.420 53.130 0.289 RESID 76 (D): CB 41.880 41.880 42.421 -0.541 RESID 76 (D): H 8.057 8.057 8.319 -0.262 RESID 77 (S): N 117.800 117.800 121.470 -3.670 RESID 77 (S): HA 4.373 4.373 4.611 -0.238 RESID 77 (S): C 174.680 174.680 173.711 0.969 RESID 77 (S): CA 58.980 58.980 57.491 1.489 RESID 77 (S): CB 65.220 65.220 65.918 -0.698 RESID 77 (S): H 7.594 7.594 7.950 -0.356 RESID 78 (D): N 123.410 123.410 121.045 2.365 RESID 78 (D): HA 4.347 4.347 4.372 -0.025 RESID 78 (D): C 174.720 174.720 176.448 -1.728 RESID 78 (D): CA 55.970 55.970 55.566 0.404 RESID 78 (D): CB 40.190 40.190 40.250 -0.060 RESID 78 (D): H 9.089 9.089 8.753 0.336 RESID 79 (G): N 105.240 105.240 101.953 3.287 RESID 79 (G): C 173.930 173.930 174.323 -0.393 RESID 79 (G): CA 45.420 45.420 45.218 0.202 RESID 79 (G): H 8.631 8.631 8.159 0.472 RESID 80 (Y): N 118.850 118.850 119.949 -1.099 RESID 80 (Y): HA 4.408 4.408 4.750 -0.343 RESID 80 (Y): C 175.200 175.200 175.061 0.139 RESID 80 (Y): CA 58.260 58.260 57.264 0.996 RESID 80 (Y): CB 40.730 40.730 40.702 0.028 RESID 80 (Y): H 8.228 8.228 8.141 0.087 RESID 81 (V): N 114.830 114.830 114.844 -0.014 RESID 81 (V): HA 5.346 5.346 5.567 -0.221 RESID 81 (V): C 175.580 175.580 175.084 0.496 RESID 81 (V): CA 59.310 59.310 59.392 -0.081 RESID 81 (V): CB 35.590 35.590 34.583 1.007 RESID 81 (V): H 9.058 9.058 8.756 0.302 RESID 82 (G): N 110.680 110.680 113.540 -2.860 RESID 82 (G): C 174.230 174.230 172.278 1.952 RESID 82 (G): CA 46.930 46.930 45.966 0.964 RESID 82 (G): H 8.439 8.439 9.201 -0.762 RESID 83 (S): N 122.560 122.560 114.633 7.927 RESID 83 (S): HA 5.473 5.473 5.424 0.049 RESID 83 (S): C 169.920 169.920 172.842 -2.922 RESID 83 (S): CA 58.130 58.130 56.669 1.460 RESID 83 (S): CB 67.720 67.720 66.948 0.772 RESID 83 (S): H 9.289 9.289 8.959 0.330 RESID 84 (Q): N 121.660 121.660 118.923 2.737 RESID 84 (Q): HA 5.439 5.439 5.538 -0.099 RESID 84 (Q): C 173.290 173.290 174.014 -0.724 RESID 84 (Q): CA 53.350 53.350 53.687 -0.337 RESID 84 (Q): CB 32.750 32.750 33.555 -0.805 RESID 84 (Q): H 9.227 9.227 9.337 -0.110 RESID 85 (A): N 125.650 125.650 125.318 0.332 RESID 85 (A): HA 5.647 5.647 5.131 0.516 RESID 85 (A): C 175.950 175.950 174.940 1.010 RESID 85 (A): CA 50.070 50.070 50.866 -0.796 RESID 85 (A): CB 23.150 23.150 21.767 1.383 RESID 85 (A): H 9.565 9.565 9.303 0.261 RESID 86 (V): N 120.460 120.460 126.400 -5.940 RESID 86 (V): HA 4.892 4.892 4.852 0.040 RESID 86 (V): C 175.330 175.330 174.623 0.707 RESID 86 (V): CA 61.020 61.020 61.692 -0.672 RESID 86 (V): CB 34.580 34.580 33.210 1.370 RESID 86 (V): H 8.831 8.831 9.087 -0.256 RESID 87 (F): N 122.820 122.820 126.010 -3.190 RESID 87 (F): HA 6.118 6.118 5.824 0.294 RESID 87 (F): C 174.680 174.680 174.348 0.332 RESID 87 (F): CA 54.270 54.270 54.642 -0.372 RESID 87 (F): CB 42.700 42.700 42.967 -0.267 RESID 87 (F): H 8.367 8.367 9.112 -0.745 RESID 88 (S): N 114.380 114.380 115.398 -1.018 RESID 88 (S): HA 4.943 4.943 4.690 0.253 RESID 88 (S): C 172.100 172.100 173.182 -1.082 RESID 88 (S): CA 57.410 57.410 57.608 -0.197 RESID 88 (S): CB 66.090 66.090 66.454 -0.364 RESID 88 (S): H 8.317 8.317 8.736 -0.419 RESID 89 (D): N 120.080 120.080 119.384 0.696 RESID 89 (D): HA 4.026 4.026 4.342 -0.316 RESID 89 (D): C 175.650 175.650 174.820 0.830 RESID 89 (D): CA 56.040 56.040 55.721 0.319 RESID 89 (D): CB 38.980 38.980 40.457 -1.477 RESID 89 (D): H 8.373 8.373 8.476 -0.103 RESID 90 (L): N 120.920 120.920 118.100 2.820 RESID 90 (L): HA 4.327 4.327 4.617 -0.290 RESID 90 (L): C 177.990 177.990 177.322 0.668 RESID 90 (L): CA 55.910 55.910 54.190 1.720 RESID 90 (L): CB 42.610 42.610 44.275 -1.665 RESID 90 (L): H 9.440 9.440 8.204 1.236 RESID 91 (T): N 110.970 110.970 116.289 -5.319 RESID 91 (T): HA 4.652 4.652 5.003 -0.351 RESID 91 (T): C 176.640 176.640 176.404 0.236 RESID 91 (T): CA 60.620 60.620 61.428 -0.809 RESID 91 (T): CB 70.760 70.760 70.274 0.486 RESID 91 (T): H 8.745 8.745 9.020 -0.275 RESID 92 (F): N 119.220 119.220 126.203 -6.983 RESID 92 (F): HA 4.320 4.320 4.027 0.293 RESID 92 (F): C 178.830 178.830 176.155 2.675 RESID 92 (F): CA 58.200 58.200 61.612 -3.412 RESID 92 (F): CB 36.020 36.020 39.224 -3.204 RESID 92 (F): H 9.378 9.378 8.833 0.545 RESID 93 (A): N 118.700 118.700 120.231 -1.531 RESID 93 (A): HA 4.234 4.234 3.856 0.378 RESID 93 (A): C 179.900 179.900 178.677 1.223 RESID 93 (A): CA 54.270 54.270 54.486 -0.216 RESID 93 (A): CB 19.170 19.170 18.020 1.150 RESID 93 (A): H 8.036 8.036 8.583 -0.547 RESID 94 (E): N 118.280 118.280 117.096 1.184 RESID 94 (E): HA 3.966 3.966 4.039 -0.073 RESID 94 (E): C 177.370 177.370 177.830 -0.460 RESID 94 (E): CA 58.000 58.000 57.064 0.936 RESID 94 (E): CB 30.250 30.250 29.289 0.961 RESID 94 (E): H 7.455 7.455 7.567 -0.112 RESID 95 (L): N 117.740 117.740 122.446 -4.706 RESID 95 (L): HA 3.840 3.840 3.978 -0.138 RESID 95 (L): C 177.290 177.290 175.303 1.987 RESID 95 (L): CA 59.900 59.900 59.496 0.404 RESID 95 (L): H 7.121 7.121 7.225 -0.104 RESID 96 (P): C 179.870 179.870 178.848 1.022 RESID 96 (P): CA 65.800 65.800 65.475 0.325 RESID 96 (P): CB 31.600 31.600 31.051 0.549 RESID 97 (Q): N 114.090 114.090 117.218 -3.128 RESID 97 (Q): HA 4.187 4.187 4.082 0.105 RESID 97 (Q): C 177.900 177.900 178.799 -0.899 RESID 97 (Q): CA 57.670 57.670 58.832 -1.162 RESID 97 (Q): CB 29.000 29.000 28.551 0.449 RESID 97 (Q): H 7.787 7.787 7.977 -0.190 RESID 98 (L): N 119.820 119.820 115.263 4.557 RESID 98 (L): HA 3.915 3.915 4.423 -0.508 RESID 98 (L): C 178.030 178.030 177.657 0.373 RESID 98 (L): CA 57.670 57.670 57.358 0.312 RESID 98 (L): CB 42.440 42.440 41.072 1.368 RESID 98 (L): H 8.086 8.086 8.208 -0.122 RESID 99 (A): N 118.210 118.210 122.227 -4.017 RESID 99 (A): HA 3.807 3.807 4.045 -0.238 RESID 99 (A): C 177.090 177.090 179.475 -2.385 RESID 99 (A): CA 54.730 54.730 54.751 -0.021 RESID 99 (A): CB 18.400 18.400 18.063 0.337 RESID 99 (A): H 7.349 7.349 7.418 -0.069 RESID 100 (N): N 112.410 112.410 117.860 -5.450 RESID 100 (N): HA 4.374 4.374 4.367 0.007 RESID 100 (N): C 176.240 176.240 177.094 -0.854 RESID 100 (N): CA 54.270 54.270 56.184 -1.914 RESID 100 (N): CB 38.620 38.620 37.903 0.717 RESID 100 (N): H 7.443 7.443 7.669 -0.226 RESID 101 (M): N 115.650 115.650 120.398 -4.748 RESID 101 (M): HA 3.738 3.738 4.181 -0.443 RESID 101 (M): C 176.070 176.070 178.878 -2.808 RESID 101 (M): CA 59.510 59.510 59.109 0.401 RESID 101 (M): CB 35.170 35.170 32.661 2.509 RESID 101 (M): H 7.733 7.733 7.590 0.143 RESID 102 (N): N 114.600 114.600 117.529 -2.929 RESID 102 (N): HA 4.832 4.832 4.423 0.409 RESID 102 (N): C 174.870 174.870 178.153 -3.283 RESID 102 (N): CA 53.610 53.610 56.089 -2.479 RESID 102 (N): CB 42.930 42.930 37.977 4.953 RESID 102 (N): H 7.189 7.189 8.111 -0.922 RESID 103 (S): C 175.690 175.690 176.097 -0.407 RESID 103 (S): CA 61.540 61.540 61.543 -0.003 RESID 103 (S): CB 63.350 63.350 63.102 0.248 RESID 104 (D): N 121.490 121.490 120.944 0.546 RESID 104 (D): HA 4.750 4.750 4.610 0.140 RESID 104 (D): C 176.290 176.290 176.865 -0.575 RESID 104 (D): CA 56.560 56.560 55.535 1.025 RESID 104 (D): CB 41.330 41.330 40.983 0.347 RESID 104 (D): H 8.761 8.761 7.805 0.956 RESID 105 (A): N 121.330 121.330 119.789 1.541 RESID 105 (A): HA 4.352 4.352 4.468 -0.116 RESID 105 (A): C 175.950 175.950 177.281 -1.331 RESID 105 (A): CA 51.970 51.970 52.855 -0.885 RESID 105 (A): CB 18.890 18.890 19.771 -0.881 RESID 105 (A): H 7.847 7.847 7.685 0.162 RESID 106 (A): N 120.580 120.580 121.254 -0.674 RESID 106 (A): HA 4.117 4.117 4.624 -0.507 RESID 106 (A): C 178.440 178.440 178.138 0.302 RESID 106 (A): CA 54.460 54.460 52.098 2.362 RESID 106 (A): CB 19.200 19.200 20.573 -1.373 RESID 106 (A): H 7.183 7.183 7.453 -0.270 RESID 107 (G): N 106.130 106.130 106.544 -0.414 RESID 107 (G): C 174.310 174.310 173.135 1.175 RESID 107 (G): CA 45.750 45.750 45.044 0.706 RESID 107 (G): H 8.554 8.554 8.456 0.098 RESID 108 (V): N 121.330 121.330 114.556 6.774 RESID 108 (V): HA 4.525 4.525 4.999 -0.474 RESID 108 (V): C 174.360 174.360 174.396 -0.036 RESID 108 (V): CA 61.740 61.740 58.849 2.891 RESID 108 (V): CB 32.950 32.950 33.820 -0.870 RESID 108 (V): H 7.806 7.806 7.124 0.682 RESID 109 (N): N 124.120 124.120 123.658 0.462 RESID 109 (N): HA 4.991 4.991 5.093 -0.102 RESID 109 (N): C 172.880 172.880 173.991 -1.111 RESID 109 (N): CA 52.830 52.830 51.623 1.207 RESID 109 (N): CB 42.690 42.690 40.454 2.236 RESID 109 (N): H 8.617 8.617 9.046 -0.429 RESID 110 (L): N 124.250 124.250 124.904 -0.654 RESID 110 (L): HA 4.768 4.768 4.466 0.302 RESID 110 (L): C 173.470 173.470 175.705 -2.235 RESID 110 (L): CA 54.990 54.990 54.147 0.843 RESID 110 (L): CB 45.600 45.600 44.125 1.475 RESID 110 (L): H 7.885 7.885 8.551 -0.666 RESID 111 (S): N 116.380 116.380 119.487 -3.107 RESID 111 (S): HA 4.711 4.711 4.886 -0.175 RESID 111 (S): C 172.350 172.350 172.279 0.071 RESID 111 (S): CA 56.890 56.890 56.591 0.299 RESID 111 (S): CB 66.410 66.410 65.185 1.225 RESID 111 (S): H 8.681 8.681 8.775 -0.094 RESID 112 (L): N 125.080 125.080 121.541 3.539 RESID 112 (L): HA 5.078 5.078 5.500 -0.422 RESID 112 (L): C 174.950 174.950 175.476 -0.526 RESID 112 (L): CA 53.480 53.480 53.859 -0.379 RESID 112 (L): CB 46.060 46.060 45.795 0.265 RESID 112 (L): H 8.482 8.482 8.452 0.030 RESID 113 (R): N 119.310 119.310 119.742 -0.432 RESID 113 (R): HA 4.835 4.835 4.821 0.014 RESID 113 (R): C 173.170 173.170 174.075 -0.905 RESID 113 (R): CA 54.530 54.530 54.677 -0.147 RESID 113 (R): CB 34.090 34.090 35.364 -1.274 RESID 113 (R): H 8.471 8.471 9.328 -0.857 RESID 114 (R): N 122.950 122.950 122.054 0.896 RESID 114 (R): HA 5.274 5.274 4.854 0.420 RESID 114 (R): C 175.810 175.810 175.100 0.710 RESID 114 (R): CA 54.660 54.660 55.290 -0.630 RESID 114 (R): CB 32.870 32.870 32.429 0.441 RESID 114 (R): H 8.976 8.976 8.779 0.197 RESID 115 (N): N 126.960 126.960 124.718 2.242 RESID 115 (N): HA 4.912 4.912 4.895 0.017 RESID 115 (N): C 175.230 175.230 175.245 -0.015 RESID 115 (N): CA 51.910 51.910 52.224 -0.314 RESID 115 (N): CB 39.970 39.970 39.976 -0.006 RESID 115 (N): H 9.446 9.446 9.013 0.433 RESID 116 (G): N 116.850 116.850 116.414 0.436 RESID 116 (G): H 9.171 9.171 8.679 0.492 RESID 117 (N): N 125.360 125.360 122.546 2.814 RESID 117 (N): HA 4.425 4.425 4.795 -0.370 RESID 117 (N): C 172.050 172.050 174.350 -2.300 RESID 117 (N): CA 53.090 53.090 52.618 0.472 RESID 117 (N): CB 38.690 38.690 40.260 -1.570 RESID 117 (N): H 8.802 8.802 8.333 0.469 RESID 118 (I): N 118.420 118.420 115.468 2.952 RESID 118 (I): HA 4.613 4.613 4.492 0.121 RESID 118 (I): C 174.560 174.560 173.479 1.081 RESID 118 (I): CA 60.160 60.160 60.025 0.135 RESID 118 (I): CB 40.180 40.180 40.690 -0.510 RESID 118 (I): H 7.661 7.661 8.028 -0.367 RESID 119 (V): N 127.270 127.270 123.409 3.861 RESID 119 (V): HA 4.778 4.778 4.768 0.010 RESID 119 (V): C 174.400 174.400 175.254 -0.854 RESID 119 (V): CA 62.130 62.130 60.719 1.411 RESID 119 (V): CB 34.290 34.290 34.295 -0.005 RESID 119 (V): H 8.921 8.921 8.783 0.138 RESID 120 (I): N 125.190 125.190 120.904 4.286 RESID 120 (I): HA 4.642 4.642 5.037 -0.395 RESID 120 (I): C 174.760 174.760 173.515 1.245 RESID 120 (I): CA 61.080 61.080 59.341 1.739 RESID 120 (I): CB 42.340 42.340 41.050 1.290 RESID 120 (I): H 8.966 8.966 9.297 -0.331 RESID 121 (L): N 130.790 130.790 126.538 4.252 RESID 121 (L): HA 5.255 5.255 5.236 0.019 RESID 121 (L): C 175.620 175.620 174.380 1.240 RESID 121 (L): CA 53.870 53.870 53.557 0.313 RESID 121 (L): CB 45.380 45.380 45.623 -0.243 RESID 121 (L): H 9.469 9.469 9.315 0.154 RESID 122 (E): N 127.240 127.240 126.748 0.492 RESID 122 (E): HA 5.065 5.065 5.156 -0.091 RESID 122 (E): C 175.150 175.150 174.635 0.515 RESID 122 (E): CA 55.380 55.380 54.535 0.845 RESID 122 (E): CB 33.820 33.820 34.020 -0.201 RESID 122 (E): H 8.737 8.737 9.216 -0.479 RESID 123 (G): N 110.660 110.660 112.116 -1.456 RESID 123 (G): C 172.210 172.210 172.259 -0.049 RESID 123 (G): CA 45.360 45.360 44.849 0.511 RESID 123 (G): H 8.926 8.926 9.223 -0.297 RESID 124 (R): N 122.760 122.760 118.981 3.779 RESID 124 (R): HA 4.971 4.971 4.621 0.350 RESID 124 (R): C 173.450 173.450 173.951 -0.501 RESID 124 (R): CA 55.640 55.640 55.034 0.606 RESID 124 (R): CB 34.020 34.020 34.839 -0.819 RESID 124 (R): H 8.960 8.960 8.942 0.018 RESID 125 (A): N 125.310 125.310 126.841 -1.531 RESID 125 (A): HA 4.802 4.802 4.617 0.185 RESID 125 (A): C 174.180 174.180 175.014 -0.834 RESID 125 (A): CA 51.060 51.060 50.533 0.527 RESID 125 (A): CB 22.120 22.120 21.078 1.042 RESID 125 (A): H 8.798 8.798 9.172 -0.374 RESID 126 (D): N 122.090 122.090 126.876 -4.786 RESID 126 (D): HA 4.685 4.685 4.953 -0.268 RESID 126 (D): C 175.550 175.550 175.695 -0.145 RESID 126 (D): CA 53.550 53.550 53.085 0.465 RESID 126 (D): CB 40.850 40.850 41.426 -0.576 RESID 126 (D): H 8.538 8.538 8.328 0.210 RESID 127 (L): N 126.040 126.040 121.133 4.907 RESID 127 (L): HA 4.715 4.715 4.930 -0.215 RESID 127 (L): C 179.010 179.010 177.243 1.767 RESID 127 (L): CA 54.920 54.920 54.121 0.799 RESID 127 (L): CB 40.180 40.180 41.302 -1.122 RESID 127 (L): H 7.633 7.633 7.688 -0.055 RESID 128 (T): N 117.300 117.300 114.734 2.566 RESID 128 (T): HA 3.431 3.431 4.265 -0.834 RESID 128 (T): C 176.060 176.060 176.400 -0.340 RESID 128 (T): CA 66.910 66.910 65.397 1.513 RESID 128 (T): CB 69.320 69.320 68.836 0.484 RESID 128 (T): H 8.946 8.946 7.932 1.014 RESID 129 (S): N 114.130 114.130 116.563 -2.433 RESID 129 (S): HA 4.438 4.438 4.533 -0.095 RESID 129 (S): C 173.830 173.830 173.742 0.088 RESID 129 (S): CA 58.980 58.980 58.540 0.440 RESID 129 (S): CB 63.840 63.840 63.178 0.662 RESID 129 (S): H 8.562 8.562 7.925 0.637 RESID 130 (V): N 122.310 122.310 122.796 -0.486 RESID 130 (V): HA 4.022 4.022 4.116 -0.094 RESID 130 (V): C 175.000 175.000 176.067 -1.067 RESID 130 (V): CA 62.590 62.590 62.276 0.314 RESID 130 (V): CB 31.930 31.930 32.462 -0.531 RESID 130 (V): H 7.425 7.425 7.096 0.329 RESID 133 (P): C 177.250 177.250 176.782 0.468 RESID 133 (P): CA 64.420 64.420 63.841 0.579 RESID 133 (P): CB 32.260 32.260 32.208 0.052 RESID 134 (D): N 117.360 117.360 117.759 -0.399 RESID 134 (D): HA 4.846 4.846 4.498 0.348 RESID 134 (D): C 175.760 175.760 175.586 0.174 RESID 134 (D): CA 53.940 53.940 54.983 -1.042 RESID 134 (D): CB 41.870 41.870 40.278 1.592 RESID 134 (D): H 8.348 8.348 8.413 -0.065 RESID 135 (A): N 123.540 123.540 120.848 2.692 RESID 135 (A): HA 4.283 4.283 4.715 -0.432 RESID 135 (A): C 176.200 176.200 176.560 -0.360 RESID 135 (A): CA 54.270 54.270 51.667 2.603 RESID 135 (A): CB 19.890 19.890 20.207 -0.317 RESID 135 (A): H 7.338 7.338 7.268 0.070 RESID 136 (D): N 124.730 124.730 123.040 1.690 RESID 136 (D): HA 4.669 4.669 4.797 -0.128 RESID 136 (D): C 173.480 173.480 174.726 -1.246 RESID 136 (D): CA 53.220 53.220 53.469 -0.249 RESID 136 (D): CB 42.540 42.540 43.711 -1.171 RESID 136 (D): H 8.066 8.066 8.741 -0.675 RESID 137 (V): N 125.150 125.150 125.954 -0.804 RESID 137 (V): HA 5.207 5.207 4.729 0.478 RESID 137 (V): C 174.550 174.550 174.544 0.006 RESID 137 (V): CA 61.020 61.020 61.122 -0.102 RESID 137 (V): CB 33.350 33.350 33.434 -0.084 RESID 137 (V): H 8.764 8.764 8.590 0.174 RESID 138 (E): N 126.880 126.880 127.906 -1.026 RESID 138 (E): HA 5.424 5.424 5.091 0.333 RESID 138 (E): C 173.470 173.470 174.388 -0.918 RESID 138 (E): CA 55.250 55.250 54.794 0.456 RESID 138 (E): CB 36.250 36.250 32.999 3.251 RESID 138 (E): H 8.521 8.521 9.254 -0.733 RESID 139 (L): N 126.920 126.920 128.563 -1.643 RESID 139 (L): HA 5.597 5.597 5.475 0.122 RESID 139 (L): C 174.620 174.620 175.169 -0.549 RESID 139 (L): CA 53.480 53.480 53.294 0.186 RESID 139 (L): CB 46.330 46.330 44.410 1.921 RESID 139 (L): H 8.917 8.917 8.930 -0.013 RESID 140 (T): N 124.170 124.170 124.499 -0.329 RESID 140 (T): HA 5.452 5.452 5.256 0.196 RESID 140 (T): C 173.350 173.350 173.259 0.091 RESID 140 (T): CA 62.520 62.520 61.858 0.662 RESID 140 (T): CB 71.080 71.080 71.478 -0.398 RESID 140 (T): H 9.026 9.026 9.468 -0.442 RESID 141 (V): N 126.100 126.100 126.460 -0.360 RESID 141 (V): HA 4.803 4.803 5.266 -0.463 RESID 141 (V): C 172.450 172.450 173.728 -1.278 RESID 141 (V): CA 61.150 61.150 61.027 0.123 RESID 141 (V): CB 35.100 35.100 35.012 0.088 RESID 141 (V): H 9.670 9.670 9.328 0.342 RESID 142 (A): N 129.650 129.650 129.822 -0.172 RESID 142 (A): HA 5.301 5.301 4.995 0.306 RESID 142 (A): C 175.870 175.870 175.459 0.411 RESID 142 (A): CA 50.470 50.470 49.697 0.773 RESID 142 (A): CB 21.710 21.710 21.432 0.278 RESID 142 (A): H 8.770 8.770 9.191 -0.421 RESID 143 (F): N 120.760 120.760 118.515 2.245 RESID 143 (F): HA 4.665 4.665 5.619 -0.954 RESID 143 (F): C 174.760 174.760 173.824 0.936 RESID 143 (F): CA 56.490 56.490 54.208 2.282 RESID 143 (F): CB 41.260 41.260 41.539 -0.279 RESID 143 (F): H 9.313 9.313 8.704 0.609 RESID 144 (P): HA 4.607 4.607 4.476 0.131 RESID 144 (P): C 174.230 174.230 175.564 -1.334 RESID 144 (P): CA 63.440 63.440 63.358 0.082 RESID 144 (P): CB 30.500 30.500 29.468 1.032 RESID 145 (A): N 119.630 119.630 122.464 -2.834 RESID 145 (A): HA 4.407 4.407 4.558 -0.151 RESID 145 (A): C 174.040 174.040 175.788 -1.748 RESID 145 (A): CA 50.400 50.400 51.510 -1.110 RESID 145 (A): CB 23.810 23.810 20.497 3.313 RESID 145 (A): H 7.234 7.234 8.195 -0.961 RESID 146 (A): N 117.290 117.290 120.415 -3.125 RESID 146 (A): HA 3.677 3.677 4.627 -0.950 RESID 146 (A): C 177.360 177.360 175.074 2.286 RESID 146 (A): CA 53.220 53.220 51.902 1.318 RESID 146 (A): CB 18.670 18.670 20.717 -2.047 RESID 146 (A): H 8.190 8.190 7.809 0.381 RESID 147 (V): N 120.660 120.660 123.380 -2.720 RESID 147 (V): HA 3.971 3.971 3.974 -0.003 RESID 147 (V): C 177.840 177.840 175.964 1.876 RESID 147 (V): CA 62.520 62.520 62.738 -0.218 RESID 147 (V): CB 32.600 32.600 32.666 -0.066 RESID 147 (V): H 8.153 8.153 8.891 -0.738 RESID 148 (T): N 121.820 121.820 124.412 -2.592 RESID 148 (T): HA 4.250 4.250 4.247 0.003 RESID 148 (T): C 175.570 175.570 174.682 0.888 RESID 148 (T): CA 63.110 63.110 64.556 -1.446 RESID 148 (T): CB 68.780 68.780 69.425 -0.645 RESID 148 (T): H 9.060 9.060 8.377 0.683 RESID 149 (S): N 114.900 114.900 114.100 0.800 RESID 149 (S): HA 4.604 4.604 4.678 -0.074 RESID 149 (S): C 172.740 172.740 171.980 0.760 RESID 149 (S): CA 57.670 57.670 58.620 -0.950 RESID 149 (S): CB 65.060 65.060 65.745 -0.685 RESID 149 (S): H 7.277 7.277 8.133 -0.856 RESID 150 (T): N 117.480 117.480 117.031 0.449 RESID 150 (T): HA 5.180 5.180 4.689 0.491 RESID 150 (T): C 171.280 171.280 173.269 -1.989 RESID 150 (T): CA 60.880 60.880 60.559 0.321 RESID 150 (T): CB 68.780 68.780 70.900 -2.120 RESID 150 (T): H 8.391 8.391 8.344 0.047 RESID 151 (N): N 122.630 122.630 124.021 -1.391 RESID 151 (N): HA 5.208 5.208 5.077 0.131 RESID 151 (N): C 176.840 176.840 174.096 2.744 RESID 151 (N): CA 52.370 52.370 52.136 0.234 RESID 151 (N): CB 38.760 38.760 39.884 -1.124 RESID 151 (N): H 8.258 8.258 9.099 -0.841 RESID 152 (G): N 112.460 112.460 111.967 0.493 RESID 152 (G): C 171.530 171.530 172.081 -0.551 RESID 152 (G): CA 42.610 42.610 45.617 -3.007 RESID 152 (G): H 8.936 8.936 8.249 0.687 RESID 153 (D): N 118.450 118.450 122.570 -4.120 RESID 153 (D): HA 4.641 4.641 4.841 -0.200 RESID 153 (D): C 175.820 175.820 175.281 0.539 RESID 153 (D): CA 53.480 53.480 51.708 1.772 RESID 153 (D): CB 41.800 41.800 42.070 -0.270 RESID 153 (D): H 8.152 8.152 7.930 0.222 RESID 154 (R): N 125.660 125.660 124.611 1.049 RESID 154 (R): HA 4.671 4.671 4.280 0.391 RESID 154 (R): C 176.270 176.270 175.800 0.470 RESID 154 (R): CA 55.970 55.970 55.919 0.051 RESID 154 (R): CB 29.290 29.290 29.844 -0.554 RESID 154 (R): H 8.461 8.461 8.352 0.109 RESID 155 (I): N 126.290 126.290 124.396 1.894 RESID 155 (I): HA 4.029 4.029 3.963 0.066 RESID 155 (I): C 176.730 176.730 176.725 0.005 RESID 155 (I): CA 63.310 63.310 62.880 0.430 RESID 155 (I): CB 37.940 37.940 38.571 -0.631 RESID 155 (I): H 8.199 8.199 8.420 -0.221 RESID 156 (E): N 119.650 119.650 117.712 1.938 RESID 156 (E): HA 4.663 4.663 4.642 0.021 RESID 156 (E): C 174.910 174.910 174.827 0.083 RESID 156 (E): CA 54.460 54.460 53.205 1.255 RESID 156 (E): CB 31.790 31.790 31.205 0.585 RESID 156 (E): H 8.380 8.380 7.914 0.466 RESID 157 (P): HA 4.120 4.120 4.372 -0.252 RESID 157 (P): C 177.710 177.710 176.416 1.294 RESID 157 (P): CA 66.910 66.910 64.663 2.247 RESID 157 (P): CB 31.380 31.380 31.698 -0.318 RESID 158 (E): N 112.170 112.170 113.784 -1.614 RESID 158 (E): HA 4.541 4.541 4.507 0.034 RESID 158 (E): C 174.890 174.890 174.209 0.681 RESID 158 (E): CA 57.080 57.080 55.832 1.248 RESID 158 (E): CB 30.370 30.370 31.216 -0.846 RESID 158 (E): H 8.514 8.514 8.542 -0.028 RESID 159 (V): N 118.090 118.090 119.543 -1.453 RESID 159 (V): HA 5.244 5.244 4.548 0.696 RESID 159 (V): C 174.260 174.260 173.828 0.432 RESID 159 (V): CA 61.870 61.870 60.807 1.063 RESID 159 (V): CB 35.240 35.240 34.666 0.574 RESID 159 (V): H 7.489 7.489 7.310 0.179 RESID 160 (V): N 124.000 124.000 126.671 -2.671 RESID 160 (V): HA 4.897 4.897 4.413 0.484 RESID 160 (V): C 172.900 172.900 173.562 -0.662 RESID 160 (V): CA 59.050 59.050 60.067 -1.017 RESID 160 (V): CB 35.040 35.040 34.952 0.089 RESID 160 (V): H 9.061 9.061 8.907 0.154 RESID 161 (Q): N 124.850 124.850 122.805 2.045 RESID 161 (Q): HA 5.669 5.669 5.277 0.392 RESID 161 (Q): C 174.090 174.090 173.631 0.459 RESID 161 (Q): CA 53.870 53.870 53.993 -0.123 RESID 161 (Q): CB 36.590 36.590 33.392 3.198 RESID 161 (Q): H 8.729 8.729 8.558 0.171 RESID 162 (W): N 125.290 125.290 125.148 0.142 RESID 162 (W): HA 4.932 4.932 5.035 -0.103 RESID 162 (W): C 174.970 174.970 175.456 -0.486 RESID 162 (W): CA 58.980 58.980 55.554 3.426 RESID 162 (W): CB 33.210 33.210 31.941 1.269 RESID 162 (W): H 9.737 9.737 9.493 0.244 RESID 163 (K): N 124.450 124.450 125.407 -0.957 RESID 163 (K): HA 4.949 4.949 4.782 0.167 RESID 163 (K): C 176.600 176.600 175.389 1.211 RESID 163 (K): CA 55.380 55.380 55.619 -0.239 RESID 163 (K): CB 32.200 32.200 31.911 0.289 RESID 163 (K): H 8.607 8.607 8.654 -0.047 RESID 164 (L): N 126.720 126.720 127.462 -0.742 RESID 164 (L): HA 4.412 4.412 4.672 -0.260 RESID 164 (L): C 176.240 176.240 175.661 0.579 RESID 164 (L): CA 55.710 55.710 54.044 1.666 RESID 164 (L): CB 42.070 42.070 43.633 -1.563 RESID 164 (L): H 8.421 8.421 8.990 -0.569 RESID 165 (K): N 124.100 124.100 124.072 0.028 RESID 165 (K): HA 4.567 4.567 4.784 -0.217 RESID 165 (K): C 174.700 174.700 174.419 0.281 RESID 165 (K): CA 54.140 54.140 53.300 0.840 RESID 165 (K): CB 33.070 33.070 33.680 -0.610 RESID 165 (K): H 8.478 8.478 8.620 -0.142 RESID 166 (P): HA 4.308 4.308 4.286 0.022 RESID 166 (P): C 176.680 176.680 178.322 -1.642 RESID 166 (P): CA 63.570 63.570 63.617 -0.048 RESID 166 (P): CB 32.940 32.940 32.038 0.902 RESID 167 (G): N 108.330 108.330 110.673 -2.343 RESID 167 (G): C 173.420 173.420 173.884 -0.464 RESID 167 (G): CA 46.210 46.210 45.496 0.714 RESID 167 (G): H 7.569 7.569 8.700 -1.131 RESID 168 (V): N 109.980 109.980 118.849 -8.869 RESID 168 (V): HA 4.788 4.788 4.426 0.362 RESID 168 (V): C 176.480 176.480 174.791 1.689 RESID 168 (V): CA 59.050 59.050 60.307 -1.257 RESID 168 (V): CB 37.200 37.200 34.062 3.138 RESID 168 (V): H 6.866 6.866 7.563 -0.697 RESID 169 (V): N 125.260 125.260 122.759 2.501 RESID 169 (V): HA 4.753 4.753 4.529 0.224 RESID 169 (V): C 176.760 176.760 175.471 1.289 RESID 169 (V): CA 62.650 62.650 60.898 1.752 RESID 169 (V): CB 32.150 32.150 34.052 -1.902 RESID 169 (V): H 8.860 8.860 8.227 0.633 RESID 170 (S): N 124.570 124.570 123.119 1.451 RESID 170 (S): HA 4.986 4.986 4.938 0.048 RESID 170 (S): C 172.580 172.580 172.772 -0.192 RESID 170 (S): CA 59.120 59.120 57.180 1.940 RESID 170 (S): CB 66.220 66.220 66.317 -0.097 RESID 170 (S): H 8.861 8.861 8.590 0.271 RESID 171 (T): N 114.410 114.410 115.913 -1.503 RESID 171 (T): HA 4.854 4.854 4.799 0.055 RESID 171 (T): C 174.240 174.240 174.190 0.050 RESID 171 (T): CA 60.820 60.820 60.380 0.440 RESID 171 (T): CB 71.260 71.260 70.054 1.206 RESID 171 (T): H 8.426 8.426 8.410 0.016 RESID 172 (M): N 123.120 123.120 123.642 -0.522 RESID 172 (M): HA 4.641 4.641 4.700 -0.059 RESID 172 (M): C 174.230 174.230 174.199 0.031 RESID 172 (M): CA 55.380 55.380 53.191 2.189 RESID 172 (M): CB 35.690 35.690 33.566 2.124 RESID 172 (M): H 8.340 8.340 8.445 -0.105 RESID 173 (S): N 116.190 116.190 119.229 -3.039 RESID 173 (S): HA 5.369 5.369 5.456 -0.087 RESID 173 (S): C 174.750 174.750 172.965 1.785 RESID 173 (S): CA 56.890 56.890 57.439 -0.549 RESID 173 (S): CB 65.960 65.960 67.002 -1.042 RESID 173 (S): H 8.587 8.587 8.567 0.020 RESID 174 (A): N 127.330 127.330 126.303 1.027 RESID 174 (A): HA 5.387 5.387 5.191 0.196 RESID 174 (A): C 174.260 174.260 174.948 -0.688 RESID 174 (A): CA 52.700 52.700 51.892 0.808 RESID 174 (A): CB 23.370 23.370 22.917 0.453 RESID 174 (A): H 9.026 9.026 9.332 -0.306 RESID 175 (Q): N 117.210 117.210 122.174 -4.964 RESID 175 (Q): HA 5.610 5.610 5.422 0.188 RESID 175 (Q): C 173.590 173.590 174.120 -0.530 RESID 175 (Q): CA 54.400 54.400 54.471 -0.071 RESID 175 (Q): CB 33.200 33.200 33.312 -0.112 RESID 175 (Q): H 8.379 8.379 9.178 -0.798 RESID 176 (A): N 122.060 122.060 125.261 -3.201 RESID 176 (A): HA 4.656 4.656 5.015 -0.359 RESID 176 (A): C 174.200 174.200 174.617 -0.417 RESID 176 (A): CA 51.710 51.710 51.109 0.601 RESID 176 (A): CB 24.360 24.360 22.665 1.695 RESID 176 (A): H 8.749 8.749 9.122 -0.373 RESID 177 (R): N 119.960 119.960 121.508 -1.548 RESID 177 (R): HA 5.534 5.534 4.324 1.210 RESID 177 (R): C 176.370 176.370 174.559 1.811 RESID 177 (R): CA 54.660 54.660 55.532 -0.873 RESID 177 (R): CB 32.610 32.610 30.822 1.788 RESID 177 (R): H 7.795 7.795 8.001 -0.206 RESID 178 (Y): N 121.900 121.900 123.605 -1.705 RESID 178 (Y): HA 4.692 4.692 4.644 0.048 RESID 178 (Y): C 173.740 173.740 174.827 -1.087 RESID 178 (Y): CA 58.260 58.260 56.574 1.686 RESID 178 (Y): CB 37.850 37.850 42.215 -4.365 RESID 178 (Y): H 8.574 8.574 8.803 -0.229 RESID 179 (T): N 116.560 116.560 116.408 0.152 RESID 179 (T): HA 3.723 3.723 4.291 -0.568 RESID 179 (T): C 173.170 173.170 175.403 -2.233 RESID 179 (T): CA 63.770 63.770 62.753 1.017 RESID 179 (T): CB 70.610 70.610 68.539 2.071 RESID 179 (T): H 8.254 8.254 8.626 -0.372 RESID 180 (D): N 125.790 125.790 128.617 -2.827 RESID 180 (D): HA 4.296 4.296 4.543 -0.247 RESID 180 (D): C 175.690 175.690 176.112 -0.422 RESID 180 (D): CA 51.910 51.910 52.585 -0.675 RESID 180 (D): CB 41.980 41.980 42.355 -0.375 RESID 180 (D): H 8.175 8.175 8.938 -0.763 RESID 181 (P): HA 4.337 4.337 4.301 0.036 RESID 181 (P): C 177.880 177.880 177.007 0.873 RESID 181 (P): CA 64.490 64.490 64.375 0.115 RESID 181 (P): CB 32.220 32.220 32.073 0.147 RESID 182 (N): N 117.380 117.380 113.085 4.295 RESID 182 (N): HA 4.651 4.651 4.592 0.059 RESID 182 (N): C 175.950 175.950 174.919 1.031 RESID 182 (N): CA 54.590 54.590 53.456 1.135 RESID 182 (N): CB 39.030 39.030 38.083 0.947 RESID 182 (N): H 8.539 8.539 8.203 0.336 RESID 183 (T): N 112.320 112.320 109.966 2.354 RESID 183 (T): HA 4.313 4.313 3.969 0.344 RESID 183 (T): C 174.800 174.800 173.915 0.885 RESID 183 (T): CA 62.520 62.520 63.316 -0.796 RESID 183 (T): CB 70.020 70.020 66.887 3.133 RESID 183 (T): H 7.733 7.733 7.689 0.044 RESID 184 (R): N 123.680 123.680 122.394 1.286 RESID 184 (R): HA 4.378 4.378 4.314 0.064 RESID 184 (R): H 7.902 7.902 9.312 -1.410 N HA C CA CB H RESID 17 (E): -1.702 -0.276 -0.156 1.301 -0.222 0.056 RESID 18 (N): 2.176 0.062 0.626 -0.245 0.943 -0.381 RESID 19 (L): -0.691 -0.457 1.175 0.557 0.881 -0.087 RESID 20 (Y): -8.146 -0.239 0.694 0.833 -0.132 -0.460 RESID 21 (F): -7.039 -0.045 -0.092 -0.506 -0.166 -0.454 RESID 22 (Q): -5.091 0.031 -0.468 0.110 -0.752 0.143 RESID 23 (G): -0.564 ----- -0.791 -0.228 ----- -0.523 RESID 26 (L): ----- -0.363 1.524 1.851 1.036 ----- RESID 27 (R): 2.184 -0.242 -0.750 1.427 0.798 -0.549 RESID 28 (V): 8.766 -0.123 1.080 0.090 0.721 0.236 RESID 29 (R): -2.561 -0.047 0.147 0.180 0.585 -0.326 RESID 30 (A): -4.778 0.157 -0.013 0.231 1.510 -0.332 RESID 31 (S): -1.390 -0.157 0.528 0.441 0.017 -0.182 RESID 32 (I): -2.806 0.494 1.189 -0.074 0.108 -0.252 RESID 33 (T): 1.073 -0.494 -0.338 0.317 0.305 0.639 RESID 34 (I): 0.085 -0.524 1.346 1.880 -0.200 -0.436 RESID 35 (S): 0.127 -0.074 0.579 0.171 1.159 0.332 RESID 36 (P): ----- ----- -1.457 0.465 -0.108 ----- RESID 37 (D): -3.344 0.135 -2.429 -0.435 -0.291 -0.358 RESID 38 (D): 0.305 -0.220 -1.439 0.352 -3.300 0.387 RESID 39 (L): -5.439 -0.174 3.132 -1.069 1.184 -0.257 RESID 40 (V): -5.777 0.177 0.022 1.650 0.695 0.734 RESID 41 (S): 1.406 0.289 -1.057 0.093 0.340 -0.281 RESID 42 (G): 3.118 ----- 0.118 1.694 ----- -0.354 RESID 43 (E): -0.527 0.162 0.422 -0.245 0.844 -0.313 RESID 44 (I): -1.163 -0.096 -0.343 -0.154 2.650 0.108 RESID 45 (I): -1.782 -0.369 0.154 1.085 1.219 -0.226 RESID 46 (A): -2.199 -0.278 -1.812 0.984 -0.090 -0.623 RESID 47 (A): -1.563 0.405 -1.348 0.555 2.417 -0.096 RESID 48 (A): -6.200 0.635 -2.256 1.268 1.156 0.499 RESID 53 (S): ----- ----- -0.369 0.837 0.393 ----- RESID 54 (K): 1.675 0.037 -0.110 -0.618 0.101 0.197 RESID 55 (D): 0.300 -0.281 1.298 0.669 0.194 -0.475 RESID 56 (T): -3.479 -0.155 2.526 1.079 -0.031 0.024 RESID 57 (G): -0.325 ----- -0.397 0.566 ----- 0.252 RESID 58 (P): ----- -0.176 -0.898 1.118 0.024 ----- RESID 59 (A): 2.114 -0.044 0.265 -0.272 1.873 0.245 RESID 60 (L): -2.801 0.496 -1.517 -1.125 0.019 -0.183 RESID 61 (D): -8.357 -0.065 1.774 -0.168 0.755 -0.920 RESID 62 (G): -1.419 ----- 0.722 -0.047 ----- 1.031 RESID 63 (D): -2.482 -0.230 -0.147 1.582 0.783 -0.077 RESID 64 (V): -7.815 -0.112 0.155 -0.168 1.620 -0.114 RESID 65 (P): ----- 0.225 ----- ----- ----- ----- RESID 66 (F): 0.774 0.316 ----- ----- ----- -1.578 RESID 67 (S): -1.532 0.007 -1.051 0.348 ----- -0.333 RESID 68 (Q): 1.687 0.223 0.370 0.028 -0.724 0.757 RESID 69 (K): 2.025 0.016 0.373 1.896 -0.003 0.192 RESID 70 (V): -3.201 0.193 -0.665 1.087 1.859 -0.104 RESID 71 (A): -4.198 0.236 1.254 0.365 1.915 -0.215 RESID 72 (V): 1.614 0.047 0.834 1.178 0.163 0.750 RESID 73 (S): -1.722 0.076 0.952 0.367 0.244 0.281 RESID 74 (N): 0.439 0.097 -0.128 1.369 -0.323 0.182 RESID 75 (Y): 3.371 -0.097 0.083 -0.776 1.133 -0.784 RESID 76 (D): -0.821 -0.216 0.334 0.289 -0.541 -0.262 RESID 77 (S): -3.670 -0.238 0.969 1.489 -0.698 -0.356 RESID 78 (D): 2.365 -0.025 -1.728 0.404 -0.060 0.336 RESID 79 (G): 3.287 ----- -0.393 0.202 ----- 0.472 RESID 80 (Y): -1.099 -0.343 0.139 0.996 0.028 0.087 RESID 81 (V): -0.014 -0.221 0.496 -0.081 1.007 0.302 RESID 82 (G): -2.860 ----- 1.952 0.964 ----- -0.762 RESID 83 (S): 7.927 0.049 -2.922 1.460 0.772 0.330 RESID 84 (Q): 2.737 -0.099 -0.724 -0.337 -0.805 -0.110 RESID 85 (A): 0.332 0.516 1.010 -0.796 1.383 0.261 RESID 86 (V): -5.940 0.040 0.707 -0.672 1.370 -0.256 RESID 87 (F): -3.190 0.294 0.332 -0.372 -0.267 -0.745 RESID 88 (S): -1.018 0.253 -1.082 -0.197 -0.364 -0.419 RESID 89 (D): 0.696 -0.316 0.830 0.319 -1.477 -0.103 RESID 90 (L): 2.820 -0.290 0.668 1.720 -1.665 1.236 RESID 91 (T): -5.319 -0.351 0.236 -0.809 0.486 -0.275 RESID 92 (F): -6.983 0.293 2.675 -3.412 -3.204 0.545 RESID 93 (A): -1.531 0.378 1.223 -0.216 1.150 -0.547 RESID 94 (E): 1.184 -0.073 -0.460 0.936 0.961 -0.112 RESID 95 (L): -4.706 -0.138 1.987 0.404 ----- -0.104 RESID 96 (P): ----- ----- 1.022 0.325 0.549 ----- RESID 97 (Q): -3.128 0.105 -0.899 -1.162 0.449 -0.190 RESID 98 (L): 4.557 -0.508 0.373 0.312 1.368 -0.122 RESID 99 (A): -4.017 -0.238 -2.385 -0.021 0.337 -0.069 RESID 100 (N): -5.450 0.007 -0.854 -1.914 0.717 -0.226 RESID 101 (M): -4.748 -0.443 -2.808 0.401 2.509 0.143 RESID 102 (N): -2.929 0.409 -3.283 -2.479 4.953 -0.922 RESID 103 (S): ----- ----- -0.407 -0.003 0.248 ----- RESID 104 (D): 0.546 0.140 -0.575 1.025 0.347 0.956 RESID 105 (A): 1.541 -0.116 -1.331 -0.885 -0.881 0.162 RESID 106 (A): -0.674 -0.507 0.302 2.362 -1.373 -0.270 RESID 107 (G): -0.414 ----- 1.175 0.706 ----- 0.098 RESID 108 (V): 6.774 -0.474 -0.036 2.891 -0.870 0.682 RESID 109 (N): 0.462 -0.102 -1.111 1.207 2.236 -0.429 RESID 110 (L): -0.654 0.302 -2.235 0.843 1.475 -0.666 RESID 111 (S): -3.107 -0.175 0.071 0.299 1.225 -0.094 RESID 112 (L): 3.539 -0.422 -0.526 -0.379 0.265 0.030 RESID 113 (R): -0.432 0.014 -0.905 -0.147 -1.274 -0.857 RESID 114 (R): 0.896 0.420 0.710 -0.630 0.441 0.197 RESID 115 (N): 2.242 0.017 -0.015 -0.314 -0.006 0.433 RESID 116 (G): 0.436 ----- ----- ----- ----- 0.492 RESID 117 (N): 2.814 -0.370 -2.300 0.472 -1.570 0.469 RESID 118 (I): 2.952 0.121 1.081 0.135 -0.510 -0.367 RESID 119 (V): 3.861 0.010 -0.854 1.411 -0.005 0.138 RESID 120 (I): 4.286 -0.395 1.245 1.739 1.290 -0.331 RESID 121 (L): 4.252 0.019 1.240 0.313 -0.243 0.154 RESID 122 (E): 0.492 -0.091 0.515 0.845 -0.201 -0.479 RESID 123 (G): -1.456 ----- -0.049 0.511 ----- -0.297 RESID 124 (R): 3.779 0.350 -0.501 0.606 -0.819 0.018 RESID 125 (A): -1.531 0.185 -0.834 0.527 1.042 -0.374 RESID 126 (D): -4.786 -0.268 -0.145 0.465 -0.576 0.210 RESID 127 (L): 4.907 -0.215 1.767 0.799 -1.122 -0.055 RESID 128 (T): 2.566 -0.834 -0.340 1.513 0.484 1.014 RESID 129 (S): -2.433 -0.095 0.088 0.440 0.662 0.637 RESID 130 (V): -0.486 -0.094 -1.067 0.314 -0.531 0.329 RESID 133 (P): ----- ----- 0.468 0.579 0.052 ----- RESID 134 (D): -0.399 0.348 0.174 -1.042 1.592 -0.065 RESID 135 (A): 2.692 -0.432 -0.360 2.603 -0.317 0.070 RESID 136 (D): 1.690 -0.128 -1.246 -0.249 -1.171 -0.675 RESID 137 (V): -0.804 0.478 0.006 -0.102 -0.084 0.174 RESID 138 (E): -1.026 0.333 -0.918 0.456 3.251 -0.733 RESID 139 (L): -1.643 0.122 -0.549 0.186 1.921 -0.013 RESID 140 (T): -0.329 0.196 0.091 0.662 -0.398 -0.442 RESID 141 (V): -0.360 -0.463 -1.278 0.123 0.088 0.342 RESID 142 (A): -0.172 0.306 0.411 0.773 0.278 -0.421 RESID 143 (F): 2.245 -0.954 0.936 2.282 -0.279 0.609 RESID 144 (P): ----- 0.131 -1.334 0.082 1.032 ----- RESID 145 (A): -2.834 -0.151 -1.748 -1.110 3.313 -0.961 RESID 146 (A): -3.125 -0.950 2.286 1.318 -2.047 0.381 RESID 147 (V): -2.720 -0.003 1.876 -0.218 -0.066 -0.738 RESID 148 (T): -2.592 0.003 0.888 -1.446 -0.645 0.683 RESID 149 (S): 0.800 -0.074 0.760 -0.950 -0.685 -0.856 RESID 150 (T): 0.449 0.491 -1.989 0.321 -2.120 0.047 RESID 151 (N): -1.391 0.131 2.744 0.234 -1.124 -0.841 RESID 152 (G): 0.493 ----- -0.551 -3.007 ----- 0.687 RESID 153 (D): -4.120 -0.200 0.539 1.772 -0.270 0.222 RESID 154 (R): 1.049 0.391 0.470 0.051 -0.554 0.109 RESID 155 (I): 1.894 0.066 0.005 0.430 -0.631 -0.221 RESID 156 (E): 1.938 0.021 0.083 1.255 0.585 0.466 RESID 157 (P): ----- -0.252 1.294 2.247 -0.318 ----- RESID 158 (E): -1.614 0.034 0.681 1.248 -0.846 -0.028 RESID 159 (V): -1.453 0.696 0.432 1.063 0.574 0.179 RESID 160 (V): -2.671 0.484 -0.662 -1.017 0.089 0.154 RESID 161 (Q): 2.045 0.392 0.459 -0.123 3.198 0.171 RESID 162 (W): 0.142 -0.103 -0.486 3.426 1.269 0.244 RESID 163 (K): -0.957 0.167 1.211 -0.239 0.289 -0.047 RESID 164 (L): -0.742 -0.260 0.579 1.666 -1.563 -0.569 RESID 165 (K): 0.028 -0.217 0.281 0.840 -0.610 -0.142 RESID 166 (P): ----- 0.022 -1.642 -0.048 0.902 ----- RESID 167 (G): -2.343 ----- -0.464 0.714 ----- -1.131 RESID 168 (V): -8.869 0.362 1.689 -1.257 3.138 -0.697 RESID 169 (V): 2.501 0.224 1.289 1.752 -1.902 0.633 RESID 170 (S): 1.451 0.048 -0.192 1.940 -0.097 0.271 RESID 171 (T): -1.503 0.055 0.050 0.440 1.206 0.016 RESID 172 (M): -0.522 -0.059 0.031 2.189 2.124 -0.105 RESID 173 (S): -3.039 -0.087 1.785 -0.549 -1.042 0.020 RESID 174 (A): 1.027 0.196 -0.688 0.808 0.453 -0.306 RESID 175 (Q): -4.964 0.188 -0.530 -0.071 -0.112 -0.798 RESID 176 (A): -3.201 -0.359 -0.417 0.601 1.695 -0.373 RESID 177 (R): -1.548 1.210 1.811 -0.873 1.788 -0.206 RESID 178 (Y): -1.705 0.048 -1.087 1.686 -4.365 -0.229 RESID 179 (T): 0.152 -0.568 -2.233 1.017 2.071 -0.372 RESID 180 (D): -2.827 -0.247 -0.422 -0.675 -0.375 -0.763 RESID 181 (P): ----- 0.036 0.873 0.115 0.147 ----- RESID 182 (N): 4.295 0.059 1.031 1.135 0.947 0.336 RESID 183 (T): 2.354 0.344 0.885 -0.796 3.133 0.044 RESID 184 (R): 1.286 0.064 ----- ----- ----- -1.410 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 149 Average Difference: 0.689 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 167 Average Difference: 0.009 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 157 Average Difference: -0.024 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 157 Average Difference: -0.392 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 145 Average Difference: -0.317 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 149 Average Difference: 0.079 +/- 0.481 ppm