For BMRB entry 17686: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.269 0.001 RESID 157 (N): HA 5.120 5.120 5.611 -0.491 RESID 157 (N): C 175.250 175.250 173.951 1.299 RESID 157 (N): CA 52.680 52.680 51.274 1.406 RESID 157 (N): CB 40.270 40.270 41.758 -1.488 RESID 158 (L): N 120.760 120.760 122.900 -2.140 RESID 158 (L): HA 4.630 4.630 4.784 -0.154 RESID 158 (L): CA 54.780 54.780 54.104 0.676 RESID 158 (L): CB 44.390 44.390 46.827 -2.437 RESID 158 (L): H 8.760 8.760 9.046 -0.286 RESID 159 (R): HA 5.330 5.330 4.744 0.586 RESID 159 (R): C 174.330 174.330 174.551 -0.221 RESID 159 (R): CA 54.020 54.020 54.956 -0.936 RESID 159 (R): CB 33.450 33.450 31.942 1.508 RESID 160 (L): N 122.550 122.550 127.208 -4.658 RESID 160 (L): HA 5.050 5.050 4.788 0.262 RESID 160 (L): C 176.470 176.470 174.380 2.090 RESID 160 (L): CA 52.990 52.990 54.167 -1.177 RESID 160 (L): CB 43.380 43.380 44.939 -1.559 RESID 160 (L): H 9.360 9.360 8.396 0.964 RESID 161 (I): N 127.980 127.980 126.470 1.510 RESID 161 (I): HA 3.920 3.920 4.195 -0.275 RESID 161 (I): C 175.320 175.320 175.113 0.207 RESID 161 (I): CA 61.620 61.620 60.636 0.984 RESID 161 (I): CB 40.410 40.410 39.736 0.673 RESID 161 (I): H 9.240 9.240 8.490 0.750 RESID 162 (G): N 115.560 115.560 113.641 1.919 RESID 162 (G): C 174.730 174.730 173.701 1.029 RESID 162 (G): CA 44.590 44.590 44.593 -0.003 RESID 162 (G): H 8.920 8.920 8.801 0.119 RESID 163 (V): N 125.950 125.950 121.292 4.658 RESID 163 (V): HA 3.840 3.840 4.375 -0.535 RESID 163 (V): CA 60.420 60.420 59.574 0.846 RESID 163 (V): CB 30.810 30.810 32.574 -1.764 RESID 163 (V): H 8.840 8.840 8.178 0.662 RESID 164 (P): HA 4.050 4.050 4.356 -0.306 RESID 164 (P): CA 63.600 63.600 62.945 0.655 RESID 164 (P): CB 32.150 32.150 32.038 0.112 RESID 165 (E): N 123.600 123.600 121.383 2.217 RESID 165 (E): HA 4.270 4.270 4.515 -0.245 RESID 165 (E): C 176.190 176.190 176.464 -0.274 RESID 165 (E): CA 56.420 56.420 55.801 0.619 RESID 165 (E): CB 29.980 29.980 31.375 -1.395 RESID 165 (E): H 8.650 8.650 8.591 0.059 RESID 166 (S): N 117.060 117.060 115.531 1.529 RESID 166 (S): HA 4.520 4.520 4.722 -0.202 RESID 166 (S): CA 57.080 57.080 56.602 0.478 RESID 166 (S): CB 64.540 64.540 64.272 0.268 RESID 166 (S): H 8.570 8.570 8.677 -0.107 RESID 167 (D): HA 4.240 4.240 4.511 -0.271 RESID 167 (D): CA 55.900 55.900 56.547 -0.647 RESID 167 (D): CB 40.350 40.350 40.757 -0.407 RESID 168 (V): N 114.670 114.670 114.446 0.224 RESID 168 (V): HA 4.110 4.110 4.257 -0.147 RESID 168 (V): C 175.330 175.330 175.552 -0.222 RESID 168 (V): CA 60.990 60.990 61.245 -0.255 RESID 168 (V): CB 31.920 31.920 32.068 -0.148 RESID 168 (V): H 7.670 7.670 7.392 0.278 RESID 169 (E): N 124.450 124.450 122.076 2.374 RESID 169 (E): HA 3.900 3.900 4.123 -0.223 RESID 169 (E): C 174.200 174.200 175.427 -1.227 RESID 169 (E): CA 57.700 57.700 57.663 0.037 RESID 169 (E): CB 31.530 31.530 30.414 1.116 RESID 169 (E): H 7.900 7.900 7.646 0.254 RESID 170 (N): N 121.180 121.180 122.803 -1.623 RESID 170 (N): HA 4.810 4.810 4.776 0.034 RESID 170 (N): CA 51.390 51.390 51.941 -0.551 RESID 170 (N): CB 39.120 39.120 39.270 -0.150 RESID 170 (N): H 7.230 7.230 7.942 -0.712 RESID 171 (G): CA 47.640 47.640 47.299 0.341 RESID 172 (T): N 117.710 117.710 118.694 -0.984 RESID 172 (T): HA 3.940 3.940 3.909 0.031 RESID 172 (T): C 175.870 175.870 176.833 -0.963 RESID 172 (T): CA 65.440 65.440 66.546 -1.106 RESID 172 (T): CB 68.690 68.690 68.571 0.119 RESID 172 (T): H 7.810 7.810 8.009 -0.199 RESID 173 (K): N 122.140 122.140 122.172 -0.032 RESID 173 (K): HA 4.090 4.090 4.183 -0.093 RESID 173 (K): C 179.550 179.550 179.214 0.336 RESID 173 (K): CA 58.490 58.490 59.553 -1.063 RESID 173 (K): CB 32.340 32.340 32.334 0.006 RESID 173 (K): H 8.060 8.060 7.965 0.095 RESID 174 (L): N 121.140 121.140 119.596 1.544 RESID 174 (L): HA 3.880 3.880 3.952 -0.072 RESID 174 (L): C 178.410 178.410 179.216 -0.806 RESID 174 (L): CA 58.160 58.160 57.932 0.228 RESID 174 (L): CB 42.330 42.330 41.600 0.730 RESID 174 (L): H 8.220 8.220 7.955 0.265 RESID 175 (E): N 119.870 119.870 118.820 1.050 RESID 175 (E): HA 3.640 3.640 3.858 -0.218 RESID 175 (E): C 178.860 178.860 179.169 -0.309 RESID 175 (E): CA 60.410 60.410 59.880 0.530 RESID 175 (E): CB 28.870 28.870 29.200 -0.329 RESID 175 (E): H 8.440 8.440 7.964 0.476 RESID 176 (N): N 118.290 118.290 118.539 -0.249 RESID 176 (N): HA 4.330 4.330 4.419 -0.089 RESID 176 (N): C 177.110 177.110 177.792 -0.682 RESID 176 (N): CA 55.810 55.810 56.144 -0.334 RESID 176 (N): CB 37.860 37.860 38.418 -0.558 RESID 176 (N): H 8.100 8.100 8.039 0.061 RESID 177 (T): N 119.380 119.380 118.184 1.196 RESID 177 (T): HA 3.880 3.880 4.094 -0.214 RESID 177 (T): C 175.580 175.580 176.461 -0.881 RESID 177 (T): CA 66.790 66.790 66.866 -0.076 RESID 177 (T): CB 67.950 67.950 68.604 -0.654 RESID 177 (T): H 8.260 8.260 8.067 0.193 RESID 178 (L): N 121.970 121.970 121.621 0.349 RESID 178 (L): HA 3.900 3.900 3.971 -0.071 RESID 178 (L): CA 57.640 57.640 58.398 -0.758 RESID 178 (L): CB 40.560 40.560 41.790 -1.230 RESID 178 (L): H 7.850 7.850 7.671 0.179 RESID 179 (Q): N 118.290 118.290 118.624 -0.334 RESID 179 (Q): HA 3.950 3.950 3.951 -0.001 RESID 179 (Q): C 178.520 178.520 178.237 0.283 RESID 179 (Q): CA 58.960 58.960 59.044 -0.083 RESID 179 (Q): CB 27.090 27.090 28.102 -1.012 RESID 179 (Q): H 7.930 7.930 7.879 0.051 RESID 180 (D): N 121.570 121.570 120.107 1.463 RESID 180 (D): HA 4.300 4.300 4.389 -0.089 RESID 180 (D): C 179.320 179.320 178.811 0.509 RESID 180 (D): CA 57.470 57.470 57.343 0.127 RESID 180 (D): CB 39.560 39.560 40.480 -0.920 RESID 180 (D): H 8.450 8.450 7.941 0.509 RESID 181 (I): N 121.280 121.280 120.536 0.744 RESID 181 (I): HA 3.340 3.340 3.615 -0.275 RESID 181 (I): C 179.000 179.000 178.134 0.866 RESID 181 (I): CA 65.760 65.760 65.350 0.410 RESID 181 (I): CB 38.060 38.060 37.854 0.206 RESID 181 (I): H 8.150 8.150 7.689 0.461 RESID 182 (I): N 122.660 122.660 119.776 2.884 RESID 182 (I): HA 3.630 3.630 3.685 -0.055 RESID 182 (I): C 177.360 177.360 178.371 -1.011 RESID 182 (I): CA 66.280 66.280 65.679 0.601 RESID 182 (I): CB 37.650 37.650 37.584 0.066 RESID 182 (I): H 8.330 8.330 7.586 0.744 RESID 183 (Q): N 118.280 118.280 118.220 0.060 RESID 183 (Q): HA 3.700 3.700 4.004 -0.304 RESID 183 (Q): C 177.200 177.200 178.310 -1.110 RESID 183 (Q): CA 58.800 58.800 58.748 0.052 RESID 183 (Q): CB 28.150 28.150 28.565 -0.415 RESID 183 (Q): H 8.500 8.500 7.810 0.690 RESID 184 (E): N 116.240 116.240 118.226 -1.986 RESID 184 (E): HA 3.870 3.870 4.032 -0.162 RESID 184 (E): C 176.710 176.710 177.704 -0.994 RESID 184 (E): CA 58.080 58.080 58.759 -0.679 RESID 184 (E): CB 29.910 29.910 29.821 0.089 RESID 184 (E): H 8.040 8.040 7.945 0.095 RESID 185 (N): N 111.370 111.370 112.868 -1.498 RESID 185 (N): HA 4.450 4.450 4.640 -0.190 RESID 185 (N): C 173.760 173.760 174.729 -0.969 RESID 185 (N): CA 54.800 54.800 53.924 0.876 RESID 185 (N): CB 41.800 41.800 40.240 1.560 RESID 185 (N): H 7.110 7.110 7.589 -0.479 RESID 186 (F): N 117.200 117.200 118.762 -1.562 RESID 186 (F): HA 5.490 5.490 5.045 0.445 RESID 186 (F): CA 52.530 52.530 53.831 -1.301 RESID 186 (F): CB 38.990 38.990 38.193 0.797 RESID 186 (F): H 8.490 8.490 8.066 0.424 RESID 187 (P): HA 4.140 4.140 4.222 -0.082 RESID 187 (P): CA 65.140 65.140 65.917 -0.777 RESID 187 (P): CB 31.470 31.470 31.919 -0.449 RESID 188 (N): HA 4.430 4.430 4.442 -0.012 RESID 188 (N): CA 55.450 55.450 55.961 -0.511 RESID 188 (N): CB 37.420 37.420 37.352 0.068 RESID 189 (L): N 121.260 121.260 121.217 0.043 RESID 189 (L): HA 4.060 4.060 4.295 -0.235 RESID 189 (L): C 178.180 178.180 179.099 -0.919 RESID 189 (L): CA 56.850 56.850 57.656 -0.806 RESID 189 (L): CB 41.830 41.830 41.836 -0.006 RESID 189 (L): H 7.710 7.710 7.555 0.155 RESID 190 (A): N 120.060 120.060 120.717 -0.657 RESID 190 (A): HA 4.060 4.060 4.089 -0.029 RESID 190 (A): C 178.270 178.270 178.841 -0.571 RESID 190 (A): CA 53.730 53.730 54.569 -0.839 RESID 190 (A): CB 18.650 18.650 18.680 -0.030 RESID 190 (A): H 7.790 7.790 7.766 0.024 RESID 191 (R): N 115.850 115.850 117.800 -1.950 RESID 191 (R): HA 4.110 4.110 4.068 0.042 RESID 191 (R): C 177.200 177.200 179.161 -1.961 RESID 191 (R): CA 57.280 57.280 58.410 -1.129 RESID 191 (R): CB 30.360 30.360 30.326 0.034 RESID 191 (R): H 7.490 7.490 7.824 -0.334 RESID 192 (Q): N 117.100 117.100 118.398 -1.298 RESID 192 (Q): HA 4.110 4.110 4.120 -0.010 RESID 192 (Q): C 175.680 175.680 176.830 -1.150 RESID 192 (Q): CA 56.530 56.530 57.577 -1.047 RESID 192 (Q): CB 29.280 29.280 29.142 0.138 RESID 192 (Q): H 7.740 7.740 7.711 0.029 RESID 193 (A): N 120.830 120.830 118.609 2.221 RESID 193 (A): HA 4.160 4.160 4.020 0.140 RESID 193 (A): CA 52.540 52.540 52.888 -0.348 RESID 193 (A): CB 19.200 19.200 17.070 2.131 RESID 193 (A): H 7.920 7.920 7.920 0.000 RESID 194 (N): HA 4.560 4.560 4.800 -0.240 RESID 194 (N): CA 53.010 53.010 53.151 -0.141 RESID 194 (N): CB 38.280 38.280 39.014 -0.734 RESID 195 (V): N 119.820 119.820 121.217 -1.397 RESID 195 (V): HA 3.890 3.890 4.244 -0.354 RESID 195 (V): C 174.930 174.930 175.183 -0.253 RESID 195 (V): CA 62.620 62.620 62.168 0.452 RESID 195 (V): CB 31.960 31.960 32.105 -0.145 RESID 195 (V): H 8.180 8.180 7.686 0.494 RESID 196 (Q): N 124.940 124.940 128.190 -3.250 RESID 196 (Q): HA 4.470 4.470 4.676 -0.206 RESID 196 (Q): C 175.260 175.260 174.638 0.622 RESID 196 (Q): CA 55.150 55.150 54.475 0.675 RESID 196 (Q): CB 30.410 30.410 29.993 0.417 RESID 196 (Q): H 8.130 8.130 8.739 -0.609 RESID 197 (I): N 125.340 125.340 124.798 0.542 RESID 197 (I): HA 3.940 3.940 4.144 -0.204 RESID 197 (I): C 175.050 175.050 175.571 -0.521 RESID 197 (I): CA 61.150 61.150 61.130 0.020 RESID 197 (I): CB 39.650 39.650 39.027 0.623 RESID 197 (I): H 8.900 8.900 8.787 0.113 RESID 198 (Q): N 126.980 126.980 127.226 -0.246 RESID 198 (Q): HA 4.180 4.180 4.292 -0.112 RESID 198 (Q): C 175.360 175.360 175.839 -0.479 RESID 198 (Q): CA 56.700 56.700 56.909 -0.209 RESID 198 (Q): CB 30.360 30.360 30.889 -0.529 RESID 198 (Q): H 9.020 9.020 8.436 0.584 RESID 199 (E): N 116.650 116.650 117.264 -0.614 RESID 199 (E): HA 4.420 4.420 4.566 -0.146 RESID 199 (E): C 172.930 172.930 174.004 -1.074 RESID 199 (E): CA 55.470 55.470 55.931 -0.461 RESID 199 (E): CB 33.650 33.650 33.915 -0.265 RESID 199 (E): H 7.570 7.570 7.677 -0.107 RESID 200 (I): N 122.690 122.690 123.143 -0.453 RESID 200 (I): HA 5.050 5.050 4.829 0.221 RESID 200 (I): C 172.540 172.540 174.492 -1.952 RESID 200 (I): CA 59.770 59.770 60.424 -0.654 RESID 200 (I): CB 40.760 40.760 40.541 0.219 RESID 200 (I): H 8.460 8.460 8.595 -0.135 RESID 201 (Q): N 120.700 120.700 123.948 -3.248 RESID 201 (Q): HA 4.550 4.550 4.691 -0.141 RESID 201 (Q): C 174.830 174.830 173.563 1.267 RESID 201 (Q): CA 54.680 54.680 54.281 0.400 RESID 201 (Q): CB 32.480 32.480 33.645 -1.165 RESID 201 (Q): H 8.240 8.240 8.309 -0.069 RESID 202 (R): N 121.290 121.290 122.111 -0.821 RESID 202 (R): HA 4.890 4.890 4.624 0.266 RESID 202 (R): C 175.650 175.650 175.630 0.020 RESID 202 (R): CA 55.380 55.380 55.853 -0.473 RESID 202 (R): CB 30.700 30.700 31.588 -0.888 RESID 202 (R): H 8.790 8.790 8.667 0.123 RESID 203 (T): N 115.260 115.260 119.506 -4.246 RESID 203 (T): HA 4.560 4.560 4.894 -0.334 RESID 203 (T): CA 56.920 56.920 58.790 -1.870 RESID 203 (T): CB 71.090 71.090 71.093 -0.003 RESID 203 (T): H 8.110 8.110 8.489 -0.379 RESID 204 (P): HA 4.820 4.820 4.759 0.061 RESID 204 (P): CA 62.930 62.930 62.704 0.226 RESID 204 (P): CB 34.070 34.070 33.026 1.044 RESID 205 (Q): HA 3.870 3.870 4.010 -0.140 RESID 205 (Q): CA 58.040 58.040 59.423 -1.383 RESID 205 (Q): CB 28.940 28.940 28.985 -0.045 RESID 206 (R): N 117.790 117.790 116.237 1.553 RESID 206 (R): HA 4.310 4.310 4.245 0.065 RESID 206 (R): CA 55.110 55.110 55.731 -0.621 RESID 206 (R): CB 31.260 31.260 30.810 0.450 RESID 206 (R): H 7.640 7.640 8.214 -0.574 RESID 207 (Y): HA 4.290 4.290 4.614 -0.324 RESID 207 (Y): CA 57.400 57.400 56.617 0.783 RESID 207 (Y): CB 38.950 38.950 38.842 0.108 RESID 210 (R): CA 58.800 58.800 57.825 0.975 RESID 210 (R): CB 29.770 29.770 30.448 -0.678 RESID 211 (R): CA 55.850 55.850 55.446 0.404 RESID 211 (R): CB 30.960 30.960 31.195 -0.235 RESID 212 (A): HA 4.180 4.180 4.172 0.008 RESID 212 (A): CA 53.280 53.280 53.148 0.133 RESID 212 (A): CB 19.420 19.420 18.422 0.998 RESID 213 (T): N 110.780 110.780 112.341 -1.561 RESID 213 (T): HA 4.590 4.590 4.455 0.135 RESID 213 (T): CA 58.410 58.410 59.926 -1.516 RESID 213 (T): CB 69.580 69.580 68.842 0.738 RESID 213 (T): H 7.390 7.390 7.409 -0.019 RESID 214 (P): HA 4.430 4.430 4.416 0.014 RESID 214 (P): CA 62.370 62.370 62.826 -0.456 RESID 214 (P): CB 32.860 32.860 32.355 0.505 RESID 215 (R): N 123.370 123.370 121.185 2.185 RESID 215 (R): HA 4.070 4.070 4.176 -0.106 RESID 215 (R): C 178.150 178.150 176.836 1.314 RESID 215 (R): CA 56.830 56.830 56.972 -0.142 RESID 215 (R): CB 31.130 31.130 31.019 0.111 RESID 215 (R): H 9.080 9.080 8.236 0.844 RESID 216 (H): N 122.770 122.770 118.415 4.355 RESID 216 (H): HA 4.680 4.680 4.792 -0.112 RESID 216 (H): CA 55.150 55.150 55.345 -0.195 RESID 216 (H): CB 32.350 32.350 32.453 -0.103 RESID 216 (H): H 8.970 8.970 8.058 0.912 RESID 217 (I): N 119.380 119.380 120.581 -1.201 RESID 217 (I): HA 4.560 4.560 4.536 0.024 RESID 217 (I): CA 59.680 59.680 60.860 -1.180 RESID 217 (I): CB 41.330 41.330 39.706 1.624 RESID 217 (I): H 8.240 8.240 8.283 -0.043 RESID 218 (I): N 124.610 124.610 127.083 -2.473 RESID 218 (I): HA 4.890 4.890 4.825 0.065 RESID 218 (I): C 175.090 175.090 174.971 0.119 RESID 218 (I): CA 58.820 58.820 58.284 0.536 RESID 218 (I): CB 39.100 39.100 38.403 0.697 RESID 218 (I): H 8.990 8.990 8.519 0.471 RESID 219 (V): N 125.660 125.660 127.568 -1.908 RESID 219 (V): HA 4.370 4.370 4.421 -0.051 RESID 219 (V): C 173.230 173.230 174.574 -1.344 RESID 219 (V): CA 60.060 60.060 61.225 -1.165 RESID 219 (V): CB 34.560 34.560 33.541 1.019 RESID 219 (V): H 8.790 8.790 8.675 0.115 RESID 220 (R): N 126.240 126.240 126.362 -0.122 RESID 220 (R): HA 4.670 4.670 4.925 -0.255 RESID 220 (R): C 175.790 175.790 175.163 0.627 RESID 220 (R): CA 54.390 54.390 54.578 -0.188 RESID 220 (R): CB 32.380 32.380 31.641 0.739 RESID 220 (R): H 8.640 8.640 8.588 0.052 RESID 221 (F): N 126.560 126.560 124.501 2.059 RESID 221 (F): HA 4.790 4.790 4.725 0.065 RESID 221 (F): C 175.590 175.590 176.191 -0.601 RESID 221 (F): CA 58.290 58.290 58.226 0.064 RESID 221 (F): CB 40.760 40.760 40.466 0.294 RESID 221 (F): H 9.250 9.250 8.432 0.818 RESID 222 (T): N 114.780 114.780 116.345 -1.565 RESID 222 (T): HA 3.900 3.900 4.190 -0.290 RESID 222 (T): C 174.910 174.910 175.123 -0.213 RESID 222 (T): CA 65.610 65.610 65.415 0.195 RESID 222 (T): CB 68.390 68.390 69.309 -0.919 RESID 222 (T): H 8.290 8.290 8.433 -0.143 RESID 223 (K): N 118.710 118.710 121.983 -3.273 RESID 223 (K): HA 4.740 4.740 4.645 0.095 RESID 223 (K): CA 54.130 54.130 54.425 -0.295 RESID 223 (K): CB 33.910 33.910 32.720 1.190 RESID 223 (K): H 7.900 7.900 8.044 -0.144 RESID 224 (V): HA 3.800 3.800 3.591 0.209 RESID 224 (V): CA 65.400 65.400 66.656 -1.256 RESID 224 (V): CB 31.490 31.490 31.275 0.215 RESID 225 (E): N 120.080 120.080 119.612 0.468 RESID 225 (E): HA 4.060 4.060 3.917 0.143 RESID 225 (E): C 178.150 178.150 178.961 -0.811 RESID 225 (E): CA 58.950 58.950 59.253 -0.303 RESID 225 (E): CB 28.640 28.640 29.129 -0.489 RESID 225 (E): H 9.190 9.190 8.482 0.708 RESID 226 (M): N 118.130 118.130 119.170 -1.040 RESID 226 (M): HA 3.900 3.900 4.052 -0.152 RESID 226 (M): C 176.870 176.870 177.529 -0.659 RESID 226 (M): CA 57.190 57.190 57.601 -0.411 RESID 226 (M): CB 31.280 31.280 32.086 -0.806 RESID 226 (M): H 7.470 7.470 7.352 0.118 RESID 227 (K): N 119.370 119.370 119.181 0.189 RESID 227 (K): HA 3.390 3.390 3.286 0.104 RESID 227 (K): C 177.370 177.370 178.317 -0.947 RESID 227 (K): CA 59.480 59.480 59.589 -0.109 RESID 227 (K): CB 31.260 31.260 32.025 -0.765 RESID 227 (K): H 6.980 6.980 7.483 -0.503 RESID 228 (E): N 116.640 116.640 118.893 -2.253 RESID 228 (E): HA 3.810 3.810 3.878 -0.068 RESID 228 (E): C 179.260 179.260 178.424 0.836 RESID 228 (E): CA 58.960 58.960 59.433 -0.473 RESID 228 (E): CB 28.920 28.920 29.441 -0.521 RESID 228 (E): H 7.660 7.660 7.710 -0.050 RESID 229 (K): N 118.920 118.920 119.423 -0.503 RESID 229 (K): HA 3.740 3.740 3.872 -0.132 RESID 229 (K): C 179.450 179.450 178.605 0.845 RESID 229 (K): CA 59.730 59.730 59.195 0.535 RESID 229 (K): CB 32.560 32.560 32.194 0.366 RESID 229 (K): H 7.930 7.930 7.566 0.364 RESID 230 (M): N 119.030 119.030 119.642 -0.612 RESID 230 (M): HA 3.480 3.480 3.621 -0.141 RESID 230 (M): C 176.880 176.880 177.713 -0.833 RESID 230 (M): CA 58.520 58.520 59.094 -0.574 RESID 230 (M): CB 31.590 31.590 32.297 -0.708 RESID 230 (M): H 7.740 7.740 7.453 0.287 RESID 231 (L): N 118.880 118.880 119.284 -0.404 RESID 231 (L): HA 3.760 3.760 3.774 -0.014 RESID 231 (L): C 179.130 179.130 178.794 0.336 RESID 231 (L): CA 57.710 57.710 57.972 -0.262 RESID 231 (L): CB 41.520 41.520 41.441 0.079 RESID 231 (L): H 7.840 7.840 7.652 0.188 RESID 232 (R): N 119.170 119.170 118.404 0.766 RESID 232 (R): HA 3.770 3.770 3.849 -0.079 RESID 232 (R): C 178.200 178.200 178.402 -0.202 RESID 232 (R): CA 59.360 59.360 59.580 -0.220 RESID 232 (R): CB 29.720 29.720 29.844 -0.124 RESID 232 (R): H 8.080 8.080 7.836 0.244 RESID 233 (A): N 121.390 121.390 121.448 -0.058 RESID 233 (A): HA 3.890 3.890 3.972 -0.082 RESID 233 (A): C 180.430 180.430 179.177 1.253 RESID 233 (A): CA 54.560 54.560 54.801 -0.241 RESID 233 (A): CB 16.910 16.910 17.817 -0.907 RESID 233 (A): H 7.580 7.580 7.668 -0.088 RESID 234 (A): N 120.730 120.730 121.414 -0.684 RESID 234 (A): HA 3.950 3.950 4.266 -0.316 RESID 234 (A): C 179.950 179.950 179.510 0.440 RESID 234 (A): CA 55.420 55.420 55.156 0.265 RESID 234 (A): CB 18.890 18.890 18.488 0.402 RESID 234 (A): H 8.000 8.000 7.612 0.388 RESID 235 (R): N 120.080 120.080 118.108 1.972 RESID 235 (R): HA 3.970 3.970 3.955 0.015 RESID 235 (R): C 178.900 178.900 178.865 0.035 RESID 235 (R): CA 59.090 59.090 59.416 -0.326 RESID 235 (R): CB 29.500 29.500 30.160 -0.660 RESID 235 (R): H 8.140 8.140 7.915 0.225 RESID 236 (E): N 118.410 118.410 118.876 -0.466 RESID 236 (E): HA 3.910 3.910 4.124 -0.214 RESID 236 (E): C 178.010 178.010 178.639 -0.629 RESID 236 (E): CA 58.490 58.490 58.690 -0.200 RESID 236 (E): CB 29.440 29.440 29.788 -0.348 RESID 236 (E): H 8.040 8.040 7.811 0.229 RESID 237 (K): N 118.720 118.720 117.906 0.814 RESID 237 (K): HA 4.200 4.200 4.094 0.106 RESID 237 (K): C 178.260 178.260 177.847 0.413 RESID 237 (K): CA 57.780 57.780 57.565 0.215 RESID 237 (K): CB 33.480 33.480 32.872 0.608 RESID 237 (K): H 7.820 7.820 8.103 -0.283 RESID 238 (G): N 107.260 107.260 107.037 0.223 RESID 238 (G): C 172.950 172.950 173.930 -0.980 RESID 238 (G): CA 46.010 46.010 45.598 0.412 RESID 238 (G): H 8.000 8.000 8.209 -0.209 RESID 239 (R): N 121.760 121.760 120.765 0.995 RESID 239 (R): HA 4.320 4.320 4.535 -0.215 RESID 239 (R): C 173.520 173.520 174.033 -0.513 RESID 239 (R): CA 55.630 55.630 55.498 0.132 RESID 239 (R): CB 31.420 31.420 31.849 -0.429 RESID 239 (R): H 7.410 7.410 7.765 -0.355 RESID 240 (V): N 126.490 126.490 127.363 -0.873 RESID 240 (V): HA 4.130 4.130 4.585 -0.455 RESID 240 (V): C 175.120 175.120 174.836 0.284 RESID 240 (V): CA 60.780 60.780 60.437 0.343 RESID 240 (V): CB 33.570 33.570 33.605 -0.035 RESID 240 (V): H 8.800 8.800 8.690 0.110 RESID 241 (T): N 115.050 115.050 118.668 -3.618 RESID 241 (T): HA 5.040 5.040 5.052 -0.012 RESID 241 (T): C 173.640 173.640 173.127 0.513 RESID 241 (T): CA 59.290 59.290 59.714 -0.424 RESID 241 (T): CB 72.630 72.630 71.935 0.695 RESID 241 (T): H 8.880 8.880 8.513 0.367 RESID 242 (L): N 118.610 118.610 123.891 -5.281 RESID 242 (L): HA 4.500 4.500 4.669 -0.169 RESID 242 (L): CA 53.800 53.800 53.705 0.095 RESID 242 (L): CB 43.920 43.920 43.921 -0.001 RESID 242 (L): H 8.760 8.760 8.714 0.046 RESID 243 (K): HA 3.740 3.740 3.881 -0.141 RESID 243 (K): CA 55.990 55.990 57.225 -1.235 RESID 243 (K): CB 29.030 29.030 31.109 -2.079 RESID 243 (K): H 11.730 11.730 9.331 2.399 RESID 244 (G): N 128.890 128.890 102.871 26.019 RESID 244 (G): C 173.220 173.220 174.477 -1.257 RESID 244 (G): CA 45.100 45.100 45.087 0.013 RESID 244 (G): H 9.020 9.020 8.253 0.767 RESID 245 (K): N 123.000 123.000 122.057 0.943 RESID 245 (K): HA 4.700 4.700 4.768 -0.068 RESID 245 (K): CA 52.710 52.710 52.928 -0.218 RESID 245 (K): CB 32.510 32.510 33.283 -0.773 RESID 245 (K): H 7.670 7.670 7.669 0.001 RESID 246 (P): HA 4.540 4.540 4.467 0.073 RESID 246 (P): CA 63.570 63.570 62.798 0.772 RESID 246 (P): CB 32.180 32.180 31.890 0.290 RESID 247 (I): N 119.200 119.200 118.306 0.894 RESID 247 (I): HA 4.580 4.580 4.606 -0.026 RESID 247 (I): C 173.710 173.710 174.043 -0.333 RESID 247 (I): CA 59.500 59.500 59.186 0.314 RESID 247 (I): CB 41.630 41.630 41.689 -0.059 RESID 247 (I): H 8.420 8.420 8.235 0.185 RESID 248 (R): N 117.120 117.120 118.981 -1.861 RESID 248 (R): HA 4.690 4.690 4.836 -0.146 RESID 248 (R): C 173.680 173.680 174.427 -0.747 RESID 248 (R): CA 54.840 54.840 54.732 0.108 RESID 248 (R): CB 34.000 34.000 33.750 0.250 RESID 248 (R): H 8.410 8.410 8.240 0.170 RESID 249 (L): N 125.160 125.160 124.675 0.485 RESID 249 (L): HA 5.240 5.240 5.335 -0.095 RESID 249 (L): C 175.560 175.560 176.707 -1.147 RESID 249 (L): CA 53.990 53.990 54.072 -0.082 RESID 249 (L): CB 44.060 44.060 44.390 -0.330 RESID 249 (L): H 8.660 8.660 8.614 0.046 RESID 250 (T): N 116.470 116.470 117.507 -1.037 RESID 250 (T): HA 4.580 4.580 4.720 -0.140 RESID 250 (T): C 171.980 171.980 172.163 -0.183 RESID 250 (T): CA 59.370 59.370 61.203 -1.833 RESID 250 (T): CB 70.790 70.790 71.161 -0.371 RESID 250 (T): H 8.860 8.860 8.526 0.334 RESID 251 (V): N 117.290 117.290 113.855 3.435 RESID 251 (V): HA 4.550 4.550 4.539 0.011 RESID 251 (V): C 174.770 174.770 174.156 0.614 RESID 251 (V): CA 60.910 60.910 60.308 0.602 RESID 251 (V): CB 33.870 33.870 35.182 -1.312 RESID 251 (V): H 8.070 8.070 8.113 -0.043 RESID 252 (D): HA 4.300 4.300 4.826 -0.526 RESID 252 (D): CA 55.800 55.800 54.087 1.713 RESID 252 (D): CB 42.700 42.700 41.387 1.313 RESID 254 (S): HA 4.280 4.280 4.583 -0.303 RESID 254 (S): CA 57.590 57.590 57.259 0.331 RESID 254 (S): CB 63.810 63.810 64.832 -1.022 RESID 255 (A): HA 4.000 4.000 4.167 -0.167 RESID 255 (A): CA 55.220 55.220 54.570 0.650 RESID 255 (A): CB 18.000 18.000 18.785 -0.785 RESID 256 (E): N 118.420 118.420 117.960 0.460 RESID 256 (E): HA 3.960 3.960 3.928 0.032 RESID 256 (E): C 179.050 179.050 178.322 0.728 RESID 256 (E): CA 59.690 59.690 59.481 0.209 RESID 256 (E): CB 28.920 28.920 29.440 -0.520 RESID 256 (E): H 8.770 8.770 8.024 0.746 RESID 257 (T): N 119.340 119.340 116.118 3.222 RESID 257 (T): HA 3.900 3.900 3.998 -0.098 RESID 257 (T): C 175.990 175.990 176.507 -0.517 RESID 257 (T): CA 65.720 65.720 66.704 -0.984 RESID 257 (T): CB 67.970 67.970 68.279 -0.309 RESID 257 (T): H 7.980 7.980 7.633 0.347 RESID 258 (L): N 122.650 122.650 120.369 2.281 RESID 258 (L): HA 3.790 3.790 3.887 -0.097 RESID 258 (L): CA 58.310 58.310 58.268 0.042 RESID 258 (L): CB 41.480 41.480 41.319 0.161 RESID 258 (L): H 8.270 8.270 7.498 0.772 RESID 259 (Q): N 119.290 119.290 118.771 0.519 RESID 259 (Q): HA 3.920 3.920 3.927 -0.007 RESID 259 (Q): C 177.610 177.610 178.073 -0.463 RESID 259 (Q): CA 58.590 58.590 58.707 -0.117 RESID 259 (Q): CB 27.590 27.590 28.162 -0.572 RESID 259 (Q): H 8.080 8.080 7.885 0.195 RESID 260 (A): N 122.190 122.190 122.217 -0.027 RESID 260 (A): HA 3.960 3.960 3.972 -0.012 RESID 260 (A): C 180.380 180.380 179.912 0.468 RESID 260 (A): CA 54.920 54.920 55.174 -0.254 RESID 260 (A): CB 18.150 18.150 18.254 -0.104 RESID 260 (A): H 7.850 7.850 7.892 -0.042 RESID 261 (R): N 116.960 116.960 118.262 -1.302 RESID 261 (R): HA 3.840 3.840 4.105 -0.265 RESID 261 (R): C 179.040 179.040 179.258 -0.218 RESID 261 (R): CA 60.420 60.420 59.484 0.935 RESID 261 (R): CB 29.720 29.720 30.150 -0.430 RESID 261 (R): H 8.160 8.160 7.891 0.269 RESID 262 (R): N 120.630 120.630 118.226 2.404 RESID 262 (R): HA 3.950 3.950 4.101 -0.151 RESID 262 (R): C 179.880 179.880 179.556 0.324 RESID 262 (R): CA 59.210 59.210 58.577 0.633 RESID 262 (R): CB 29.950 29.950 29.447 0.503 RESID 262 (R): H 7.950 7.950 7.939 0.011 RESID 263 (E): N 119.350 119.350 121.092 -1.742 RESID 263 (E): HA 3.920 3.920 4.004 -0.084 RESID 263 (E): C 178.200 178.200 178.919 -0.719 RESID 263 (E): CA 58.360 58.360 59.344 -0.984 RESID 263 (E): CB 29.510 29.510 29.320 0.190 RESID 263 (E): H 8.030 8.030 7.987 0.043 RESID 264 (W): N 115.540 115.540 119.908 -4.368 RESID 264 (W): HA 4.890 4.890 4.625 0.265 RESID 264 (W): C 177.050 177.050 178.007 -0.957 RESID 264 (W): CA 57.260 57.260 58.263 -1.003 RESID 264 (W): CB 31.870 31.870 29.178 2.692 RESID 264 (W): H 7.450 7.450 8.295 -0.845 RESID 265 (G): N 107.210 107.210 108.284 -1.074 RESID 265 (G): C 172.760 172.760 173.340 -0.580 RESID 265 (G): CA 49.140 49.140 48.144 0.996 RESID 265 (G): H 7.900 7.900 7.961 -0.061 RESID 266 (P): HA 4.260 4.260 4.215 0.045 RESID 266 (P): CA 65.730 65.730 65.925 -0.195 RESID 266 (P): CB 32.060 32.060 31.362 0.698 RESID 267 (I): N 117.340 117.340 117.353 -0.013 RESID 267 (I): HA 3.380 3.380 3.646 -0.266 RESID 267 (I): C 176.360 176.360 177.902 -1.542 RESID 267 (I): CA 65.110 65.110 65.093 0.017 RESID 267 (I): CB 38.850 38.850 37.977 0.873 RESID 267 (I): H 7.610 7.610 7.766 -0.156 RESID 268 (F): N 120.580 120.580 120.201 0.379 RESID 268 (F): HA 3.420 3.420 3.948 -0.528 RESID 268 (F): C 176.540 176.540 177.166 -0.626 RESID 268 (F): CA 62.420 62.420 62.493 -0.073 RESID 268 (F): CB 39.860 39.860 39.283 0.577 RESID 268 (F): H 8.980 8.980 8.386 0.594 RESID 269 (N): N 115.760 115.760 118.209 -2.449 RESID 269 (N): HA 4.300 4.300 4.449 -0.149 RESID 269 (N): C 177.910 177.910 177.950 -0.040 RESID 269 (N): CA 56.450 56.450 56.458 -0.008 RESID 269 (N): CB 37.830 37.830 38.194 -0.364 RESID 269 (N): H 8.610 8.610 8.072 0.538 RESID 270 (I): N 121.250 121.250 120.785 0.465 RESID 270 (I): HA 3.700 3.700 3.601 0.099 RESID 270 (I): C 177.420 177.420 177.654 -0.234 RESID 270 (I): CA 64.800 64.800 65.419 -0.619 RESID 270 (I): CB 38.770 38.770 37.723 1.047 RESID 270 (I): H 7.270 7.270 7.819 -0.549 RESID 271 (L): N 116.960 116.960 119.530 -2.570 RESID 271 (L): HA 3.600 3.600 3.450 0.150 RESID 271 (L): C 178.810 178.810 178.740 0.070 RESID 271 (L): CA 57.030 57.030 58.014 -0.984 RESID 271 (L): CB 41.110 41.110 40.981 0.129 RESID 271 (L): H 7.720 7.720 7.743 -0.023 RESID 272 (K): N 120.260 120.260 119.507 0.753 RESID 272 (K): HA 3.730 3.730 3.803 -0.073 RESID 272 (K): C 180.550 180.550 179.318 1.232 RESID 272 (K): CA 58.460 58.460 59.440 -0.980 RESID 272 (K): CB 32.090 32.090 31.789 0.301 RESID 272 (K): H 8.610 8.610 7.574 1.036 RESID 273 (E): N 120.800 120.800 119.972 0.828 RESID 273 (E): HA 3.980 3.980 4.123 -0.143 RESID 273 (E): C 177.290 177.290 178.595 -1.305 RESID 273 (E): CA 58.640 58.640 58.831 -0.191 RESID 273 (E): CB 29.340 29.340 29.506 -0.166 RESID 273 (E): H 7.810 7.810 7.725 0.085 RESID 274 (K): N 114.830 114.830 115.896 -1.066 RESID 274 (K): HA 4.330 4.330 4.412 -0.083 RESID 274 (K): C 174.790 174.790 175.775 -0.985 RESID 274 (K): CA 53.880 53.880 55.666 -1.786 RESID 274 (K): CB 30.630 30.630 31.869 -1.238 RESID 274 (K): H 7.330 7.330 7.536 -0.206 RESID 275 (N): N 111.200 111.200 114.999 -3.799 RESID 275 (N): HA 4.670 4.670 4.401 0.269 RESID 275 (N): C 175.200 175.200 175.050 0.150 RESID 275 (N): CA 54.950 54.950 54.541 0.409 RESID 275 (N): CB 36.180 36.180 36.687 -0.507 RESID 275 (N): H 7.540 7.540 8.013 -0.473 RESID 276 (F): N 114.500 114.500 115.557 -1.057 RESID 276 (F): HA 4.380 4.380 4.543 -0.163 RESID 276 (F): C 173.570 173.570 175.627 -2.057 RESID 276 (F): CA 59.210 59.210 58.219 0.991 RESID 276 (F): CB 39.000 39.000 40.168 -1.168 RESID 276 (F): H 8.180 8.180 8.159 0.021 RESID 277 (Q): N 112.830 112.830 114.645 -1.815 RESID 277 (Q): HA 3.840 3.840 4.001 -0.161 RESID 277 (Q): C 171.830 171.830 173.312 -1.482 RESID 277 (Q): CA 55.610 55.610 54.906 0.704 RESID 277 (Q): CB 26.720 26.720 26.856 -0.136 RESID 277 (Q): H 8.530 8.530 8.374 0.156 RESID 278 (P): HA 5.360 5.360 4.802 0.558 RESID 278 (P): CA 61.730 61.730 62.369 -0.639 RESID 278 (P): CB 33.230 33.230 31.950 1.280 RESID 279 (R): N 118.070 118.070 124.761 -6.691 RESID 279 (R): HA 4.640 4.640 5.025 -0.385 RESID 279 (R): C 174.520 174.520 174.629 -0.109 RESID 279 (R): CA 55.320 55.320 54.748 0.572 RESID 279 (R): CB 34.640 34.640 33.881 0.759 RESID 279 (R): H 8.750 8.750 8.904 -0.154 RESID 280 (I): N 123.850 123.850 124.240 -0.390 RESID 280 (I): HA 4.950 4.950 5.015 -0.065 RESID 280 (I): C 175.550 175.550 176.132 -0.582 RESID 280 (I): CA 58.940 58.940 59.032 -0.092 RESID 280 (I): CB 38.190 38.190 39.398 -1.208 RESID 280 (I): H 8.650 8.650 8.605 0.045 RESID 281 (S): N 122.920 122.920 121.266 1.654 RESID 281 (S): HA 4.720 4.720 4.871 -0.151 RESID 281 (S): C 172.570 172.570 172.672 -0.102 RESID 281 (S): CA 56.560 56.560 56.981 -0.421 RESID 281 (S): CB 65.420 65.420 66.442 -1.022 RESID 281 (S): H 9.020 9.020 8.426 0.594 RESID 282 (Y): N 122.550 122.550 125.165 -2.615 RESID 282 (Y): HA 4.400 4.400 4.314 0.086 RESID 282 (Y): CA 56.580 56.580 57.380 -0.800 RESID 282 (Y): CB 38.910 38.910 38.856 0.054 RESID 282 (Y): H 8.570 8.570 8.785 -0.215 RESID 283 (P): HA 3.340 3.340 3.095 0.245 RESID 283 (P): CA 64.280 64.280 63.789 0.491 RESID 283 (P): CB 32.320 32.320 31.751 0.569 RESID 284 (A): N 124.960 124.960 117.455 7.505 RESID 284 (A): HA 4.180 4.180 4.394 -0.214 RESID 284 (A): C 175.250 175.250 175.540 -0.290 RESID 284 (A): CA 51.420 51.420 51.563 -0.143 RESID 284 (A): CB 19.180 19.180 19.286 -0.106 RESID 284 (A): H 8.100 8.100 7.703 0.397 RESID 285 (K): N 121.790 121.790 119.758 2.032 RESID 285 (K): HA 4.690 4.690 4.293 0.397 RESID 285 (K): C 175.310 175.310 174.861 0.449 RESID 285 (K): CA 55.780 55.780 55.921 -0.141 RESID 285 (K): CB 34.010 34.010 34.208 -0.198 RESID 285 (K): H 8.730 8.730 7.865 0.865 RESID 286 (L): N 126.910 126.910 125.998 0.912 RESID 286 (L): HA 4.580 4.580 4.510 0.070 RESID 286 (L): C 174.700 174.700 174.410 0.290 RESID 286 (L): CA 53.480 53.480 53.476 0.004 RESID 286 (L): CB 42.570 42.570 44.228 -1.658 RESID 286 (L): H 8.050 8.050 7.992 0.058 RESID 287 (S): N 120.460 120.460 120.540 -0.080 RESID 287 (S): HA 5.560 5.560 5.123 0.437 RESID 287 (S): C 173.680 173.680 172.937 0.743 RESID 287 (S): CA 55.410 55.410 56.089 -0.679 RESID 287 (S): CB 67.210 67.210 65.391 1.819 RESID 287 (S): H 9.060 9.060 8.419 0.641 RESID 288 (F): N 111.780 111.780 117.006 -5.226 RESID 288 (F): HA 4.530 4.530 5.327 -0.797 RESID 288 (F): C 171.680 171.680 172.856 -1.176 RESID 288 (F): CA 56.800 56.800 56.455 0.346 RESID 288 (F): CB 38.220 38.220 41.355 -3.135 RESID 288 (F): H 7.750 7.750 7.848 -0.098 RESID 289 (I): N 119.320 119.320 121.033 -1.713 RESID 289 (I): HA 4.360 4.360 4.759 -0.399 RESID 289 (I): C 175.550 175.550 174.840 0.710 RESID 289 (I): CA 60.320 60.320 60.557 -0.237 RESID 289 (I): CB 38.140 38.140 39.779 -1.639 RESID 289 (I): H 8.550 8.550 8.225 0.325 RESID 290 (S): N 121.440 121.440 121.157 0.283 RESID 290 (S): HA 4.760 4.760 4.827 -0.067 RESID 290 (S): C 174.610 174.610 174.953 -0.343 RESID 290 (S): CA 57.140 57.140 56.841 0.299 RESID 290 (S): CB 64.890 64.890 66.495 -1.605 RESID 290 (S): H 8.730 8.730 8.699 0.031 RESID 291 (E): N 126.070 126.070 123.152 2.918 RESID 291 (E): HA 3.790 3.790 3.950 -0.160 RESID 291 (E): C 176.830 176.830 176.643 0.187 RESID 291 (E): CA 57.190 57.190 57.167 0.023 RESID 291 (E): CB 26.810 26.810 27.860 -1.050 RESID 291 (E): H 9.370 9.370 9.215 0.155 RESID 292 (G): N 128.350 128.350 103.528 24.822 RESID 292 (G): CA 45.340 45.340 44.950 0.390 RESID 292 (G): H 8.380 8.380 8.150 0.230 RESID 293 (E): N 119.970 119.970 120.740 -0.770 RESID 293 (E): HA 4.580 4.580 4.654 -0.074 RESID 293 (E): C 173.900 173.900 175.115 -1.215 RESID 293 (E): CA 53.980 53.980 54.702 -0.722 RESID 293 (E): CB 33.360 33.360 32.547 0.813 RESID 293 (E): H 7.670 7.670 8.147 -0.477 RESID 294 (I): N 122.950 122.950 121.975 0.975 RESID 294 (I): HA 3.830 3.830 4.384 -0.554 RESID 294 (I): C 174.750 174.750 176.151 -1.401 RESID 294 (I): CA 61.490 61.490 60.889 0.601 RESID 294 (I): CB 37.700 37.700 38.628 -0.928 RESID 294 (I): H 8.330 8.330 8.426 -0.096 RESID 295 (K): N 127.810 127.810 126.454 1.356 RESID 295 (K): HA 4.090 4.090 4.468 -0.378 RESID 295 (K): C 173.440 173.440 173.998 -0.558 RESID 295 (K): CA 52.560 52.560 53.287 -0.727 RESID 295 (K): CB 34.220 34.220 34.770 -0.550 RESID 295 (K): H 8.050 8.050 7.991 0.059 RESID 296 (Y): N 116.060 116.060 119.988 -3.928 RESID 296 (Y): HA 4.570 4.570 4.726 -0.156 RESID 296 (Y): C 175.320 175.320 175.208 0.112 RESID 296 (Y): CA 56.590 56.590 56.847 -0.257 RESID 296 (Y): CB 41.950 41.950 41.305 0.645 RESID 296 (Y): H 7.500 7.500 7.981 -0.481 RESID 297 (F): N 117.800 117.800 119.851 -2.051 RESID 297 (F): HA 4.600 4.600 4.855 -0.255 RESID 297 (F): C 175.140 175.140 175.025 0.115 RESID 297 (F): CA 57.200 57.200 56.925 0.275 RESID 297 (F): CB 41.890 41.890 41.821 0.069 RESID 297 (F): H 9.210 9.210 8.592 0.618 RESID 298 (I): N 120.690 120.690 121.023 -0.333 RESID 298 (I): HA 4.230 4.230 4.168 0.062 RESID 298 (I): C 174.580 174.580 175.743 -1.163 RESID 298 (I): CA 62.530 62.530 63.135 -0.605 RESID 298 (I): CB 38.650 38.650 39.129 -0.479 RESID 298 (I): H 8.070 8.070 8.321 -0.251 RESID 299 (D): N 114.350 114.350 118.653 -4.303 RESID 299 (D): HA 4.580 4.580 5.061 -0.481 RESID 299 (D): C 175.880 175.880 177.035 -1.155 RESID 299 (D): CA 52.640 52.640 52.491 0.149 RESID 299 (D): CB 42.550 42.550 43.545 -0.995 RESID 299 (D): H 7.600 7.600 7.972 -0.372 RESID 300 (K): N 118.010 118.010 123.046 -5.036 RESID 300 (K): HA 3.800 3.800 3.951 -0.151 RESID 300 (K): C 178.380 178.380 178.487 -0.107 RESID 300 (K): CA 60.200 60.200 60.313 -0.113 RESID 300 (K): CB 32.770 32.770 32.225 0.545 RESID 300 (K): H 8.440 8.440 8.711 -0.271 RESID 301 (Q): N 121.140 121.140 117.219 3.921 RESID 301 (Q): HA 3.750 3.750 3.975 -0.225 RESID 301 (Q): C 177.530 177.530 178.382 -0.852 RESID 301 (Q): CA 59.010 59.010 59.043 -0.033 RESID 301 (Q): CB 27.190 27.190 28.330 -1.140 RESID 301 (Q): H 8.310 8.310 7.951 0.359 RESID 302 (M): N 118.760 118.760 118.119 0.641 RESID 302 (M): HA 4.360 4.360 4.256 0.104 RESID 302 (M): C 179.810 179.810 178.788 1.022 RESID 302 (M): CA 59.070 59.070 59.082 -0.012 RESID 302 (M): CB 33.320 33.320 32.751 0.569 RESID 302 (M): H 8.570 8.570 7.794 0.776 RESID 303 (L): N 120.450 120.450 120.137 0.313 RESID 303 (L): HA 4.020 4.020 3.393 0.627 RESID 303 (L): CA 57.170 57.170 57.970 -0.800 RESID 303 (L): CB 41.060 41.060 41.427 -0.367 RESID 303 (L): H 7.450 7.450 7.569 -0.119 RESID 304 (R): N 121.480 121.480 119.656 1.824 RESID 304 (R): HA 3.770 3.770 3.896 -0.126 RESID 304 (R): C 178.660 178.660 178.217 0.443 RESID 304 (R): CA 60.550 60.550 60.032 0.518 RESID 304 (R): CB 30.120 30.120 29.922 0.198 RESID 304 (R): H 8.800 8.800 7.873 0.927 RESID 305 (D): N 118.130 118.130 118.901 -0.771 RESID 305 (D): HA 4.280 4.280 4.424 -0.144 RESID 305 (D): C 178.250 178.250 177.972 0.278 RESID 305 (D): CA 57.360 57.360 57.200 0.160 RESID 305 (D): CB 40.250 40.250 40.500 -0.250 RESID 305 (D): H 8.250 8.250 7.846 0.404 RESID 306 (F): N 121.250 121.250 119.379 1.871 RESID 306 (F): HA 4.330 4.330 4.426 -0.096 RESID 306 (F): CA 60.980 60.980 60.687 0.293 RESID 306 (F): CB 41.100 41.100 40.188 0.911 RESID 306 (F): H 7.680 7.680 7.852 -0.172 RESID 307 (V): N 110.960 110.960 116.979 -6.019 RESID 307 (V): HA 3.750 3.750 3.587 0.163 RESID 307 (V): C 176.940 176.940 177.906 -0.966 RESID 307 (V): CA 63.940 63.940 65.954 -2.014 RESID 307 (V): CB 31.170 31.170 30.528 0.642 RESID 307 (V): H 8.370 8.370 8.322 0.048 RESID 308 (T): N 114.140 114.140 114.678 -0.538 RESID 308 (T): HA 3.670 3.670 4.029 -0.359 RESID 308 (T): C 175.240 175.240 175.949 -0.709 RESID 308 (T): CA 66.450 66.450 65.508 0.942 RESID 308 (T): CB 69.140 69.140 68.528 0.613 RESID 308 (T): H 7.520 7.520 8.044 -0.524 RESID 309 (T): N 106.190 106.190 111.955 -5.765 RESID 309 (T): HA 4.380 4.380 4.408 -0.028 RESID 309 (T): CA 60.830 60.830 61.721 -0.890 RESID 309 (T): CB 68.580 68.580 69.879 -1.299 RESID 309 (T): H 6.740 6.740 7.612 -0.872 RESID 310 (R): N 123.090 123.090 122.354 0.736 RESID 310 (R): HA 4.730 4.730 4.770 -0.040 RESID 310 (R): C 173.670 173.670 174.112 -0.442 RESID 310 (R): CA 53.070 53.070 53.976 -0.906 RESID 310 (R): CB 31.480 31.480 31.486 -0.006 RESID 310 (R): H 7.290 7.290 7.971 -0.681 RESID 311 (P): HA 4.010 4.010 4.191 -0.181 RESID 311 (P): CA 65.900 65.900 65.757 0.143 RESID 311 (P): CB 32.260 32.260 31.789 0.471 RESID 312 (A): HA 3.950 3.950 4.177 -0.227 RESID 312 (A): CA 55.080 55.080 54.840 0.240 RESID 312 (A): CB 17.890 17.890 18.209 -0.319 RESID 313 (L): N 119.020 119.020 119.903 -0.883 RESID 313 (L): HA 3.960 3.960 4.060 -0.100 RESID 313 (L): C 178.170 178.170 178.379 -0.209 RESID 313 (L): CA 56.670 56.670 57.672 -1.002 RESID 313 (L): CB 42.860 42.860 41.831 1.029 RESID 313 (L): H 7.290 7.290 7.895 -0.605 RESID 314 (K): N 120.940 120.940 120.183 0.757 RESID 314 (K): HA 3.350 3.350 3.882 -0.532 RESID 314 (K): C 177.990 177.990 178.862 -0.872 RESID 314 (K): CA 60.450 60.450 59.639 0.811 RESID 314 (K): CB 31.270 31.270 32.152 -0.882 RESID 314 (K): H 8.420 8.420 7.585 0.835 RESID 315 (E): N 115.500 115.500 118.784 -3.284 RESID 315 (E): HA 3.880 3.880 3.974 -0.094 RESID 315 (E): C 178.490 178.490 179.266 -0.776 RESID 315 (E): CA 58.770 58.770 59.044 -0.274 RESID 315 (E): CB 29.200 29.200 29.503 -0.303 RESID 315 (E): H 7.770 7.770 7.808 -0.038 RESID 316 (L): N 116.930 116.930 119.813 -2.883 RESID 316 (L): HA 4.060 4.060 4.034 0.026 RESID 316 (L): C 179.160 179.160 178.517 0.643 RESID 316 (L): CA 56.930 56.930 57.694 -0.763 RESID 316 (L): CB 43.100 43.100 42.260 0.840 RESID 316 (L): H 7.140 7.140 7.522 -0.382 RESID 317 (L): N 113.750 113.750 116.105 -2.355 RESID 317 (L): HA 4.330 4.330 4.188 0.142 RESID 317 (L): C 176.930 176.930 178.206 -1.276 RESID 317 (L): CA 54.360 54.360 55.718 -1.358 RESID 317 (L): CB 43.060 43.060 41.447 1.613 RESID 317 (L): H 7.600 7.600 7.847 -0.247 RESID 318 (K): N 119.880 119.880 121.013 -1.133 RESID 318 (K): HA 3.790 3.790 3.830 -0.040 RESID 318 (K): C 177.570 177.570 178.567 -0.997 RESID 318 (K): CA 60.640 60.640 59.907 0.733 RESID 318 (K): CB 31.770 31.770 32.006 -0.236 RESID 318 (K): H 7.750 7.750 8.108 -0.358 RESID 319 (E): N 118.990 118.990 117.270 1.720 RESID 319 (E): HA 4.110 4.110 4.129 -0.019 RESID 319 (E): C 179.240 179.240 178.260 0.980 RESID 319 (E): CA 58.860 58.860 58.561 0.299 RESID 319 (E): CB 28.880 28.880 28.820 0.060 RESID 319 (E): H 8.110 8.110 8.461 -0.351 RESID 320 (A): N 122.960 122.960 121.771 1.189 RESID 320 (A): HA 4.080 4.080 4.156 -0.076 RESID 320 (A): C 178.910 178.910 179.402 -0.492 RESID 320 (A): CA 53.900 53.900 54.635 -0.735 RESID 320 (A): CB 18.470 18.470 18.857 -0.387 RESID 320 (A): H 8.080 8.080 7.420 0.660 RESID 321 (L): N 115.230 115.230 115.551 -0.321 RESID 321 (L): HA 4.220 4.220 4.044 0.176 RESID 321 (L): C 175.960 175.960 176.569 -0.609 RESID 321 (L): CA 54.110 54.110 55.671 -1.561 RESID 321 (L): CB 42.890 42.890 42.497 0.393 RESID 321 (L): H 7.950 7.950 7.935 0.015 RESID 322 (N): N 118.980 118.980 114.203 4.777 RESID 322 (N): HA 4.450 4.450 4.358 0.092 RESID 322 (N): CA 53.940 53.940 54.280 -0.340 RESID 322 (N): CB 37.720 37.720 36.684 1.036 RESID 322 (N): H 7.790 7.790 7.786 0.004 RESID 323 (M): CA 56.300 56.300 55.163 1.137 RESID 323 (M): CB 32.660 32.660 31.581 1.079 RESID 324 (E): N 120.680 120.680 118.344 2.336 RESID 324 (E): HA 4.110 4.110 4.566 -0.456 RESID 324 (E): CA 56.550 56.550 56.198 0.352 RESID 324 (E): CB 29.550 29.550 29.835 -0.285 RESID 324 (E): H 8.420 8.420 7.696 0.724 RESID 325 (R): CA 55.770 55.770 56.632 -0.862 RESID 325 (R): CB 30.930 30.930 31.207 -0.278 RESID 326 (N): N 124.770 124.770 117.936 6.834 RESID 326 (N): CA 54.590 54.590 52.605 1.985 RESID 326 (N): H 7.990 7.990 8.295 -0.305 RESID 327 (N): HA 4.580 4.580 4.434 0.146 RESID 327 (N): CA 53.390 53.390 54.800 -1.411 RESID 327 (N): CB 38.720 38.720 38.992 -0.272 RESID 328 (R): N 125.770 125.770 118.890 6.880 RESID 328 (R): HA 4.010 4.010 4.369 -0.359 RESID 328 (R): CA 57.290 57.290 55.590 1.700 RESID 328 (R): CB 31.260 31.260 31.128 0.132 RESID 328 (R): H 7.780 7.780 7.697 0.083 N HA C CA CB H RESID 157 (N): ----- -0.491 1.299 1.406 -1.488 ----- RESID 158 (L): -2.140 -0.154 ----- 0.676 -2.437 -0.286 RESID 159 (R): ----- 0.586 -0.221 -0.936 1.508 ----- RESID 160 (L): -4.658 0.262 2.090 -1.177 -1.559 0.964 RESID 161 (I): 1.510 -0.275 0.207 0.984 0.673 0.750 RESID 162 (G): 1.919 ----- 1.029 -0.003 ----- 0.119 RESID 163 (V): 4.658 -0.535 ----- 0.846 -1.764 0.662 RESID 164 (P): ----- -0.306 ----- 0.655 0.112 ----- RESID 165 (E): 2.217 -0.245 -0.274 0.619 -1.395 0.059 RESID 166 (S): 1.529 -0.202 ----- 0.478 0.268 -0.107 RESID 167 (D): ----- -0.271 ----- -0.647 -0.407 ----- RESID 168 (V): 0.224 -0.147 -0.222 -0.255 -0.148 0.278 RESID 169 (E): 2.374 -0.223 -1.227 0.037 1.116 0.254 RESID 170 (N): -1.623 0.034 ----- -0.551 -0.150 -0.712 RESID 171 (G): ----- ----- ----- 0.341 ----- ----- RESID 172 (T): -0.984 0.031 -0.963 -1.106 0.119 -0.199 RESID 173 (K): -0.032 -0.093 0.336 -1.063 0.006 0.095 RESID 174 (L): 1.544 -0.072 -0.806 0.228 0.730 0.265 RESID 175 (E): 1.050 -0.218 -0.309 0.530 -0.329 0.476 RESID 176 (N): -0.249 -0.089 -0.682 -0.334 -0.558 0.061 RESID 177 (T): 1.196 -0.214 -0.881 -0.076 -0.654 0.193 RESID 178 (L): 0.349 -0.071 ----- -0.758 -1.230 0.179 RESID 179 (Q): -0.334 -0.001 0.283 -0.083 -1.012 0.051 RESID 180 (D): 1.463 -0.089 0.509 0.127 -0.920 0.509 RESID 181 (I): 0.744 -0.275 0.866 0.410 0.206 0.461 RESID 182 (I): 2.884 -0.055 -1.011 0.601 0.066 0.744 RESID 183 (Q): 0.060 -0.304 -1.110 0.052 -0.415 0.690 RESID 184 (E): -1.986 -0.162 -0.994 -0.679 0.089 0.095 RESID 185 (N): -1.498 -0.190 -0.969 0.876 1.560 -0.479 RESID 186 (F): -1.562 0.445 ----- -1.301 0.797 0.424 RESID 187 (P): ----- -0.082 ----- -0.777 -0.449 ----- RESID 188 (N): ----- -0.012 ----- -0.511 0.068 ----- RESID 189 (L): 0.043 -0.235 -0.919 -0.806 -0.006 0.155 RESID 190 (A): -0.657 -0.029 -0.571 -0.839 -0.030 0.024 RESID 191 (R): -1.950 0.042 -1.961 -1.129 0.034 -0.334 RESID 192 (Q): -1.298 -0.010 -1.150 -1.047 0.138 0.029 RESID 193 (A): 2.221 0.140 ----- -0.348 2.131 0.000 RESID 194 (N): ----- -0.240 ----- -0.141 -0.734 ----- RESID 195 (V): -1.397 -0.354 -0.253 0.452 -0.145 0.494 RESID 196 (Q): -3.250 -0.206 0.622 0.675 0.417 -0.609 RESID 197 (I): 0.542 -0.204 -0.521 0.020 0.623 0.113 RESID 198 (Q): -0.246 -0.112 -0.479 -0.209 -0.529 0.584 RESID 199 (E): -0.614 -0.146 -1.074 -0.461 -0.265 -0.107 RESID 200 (I): -0.453 0.221 -1.952 -0.654 0.219 -0.135 RESID 201 (Q): -3.248 -0.141 1.267 0.400 -1.165 -0.069 RESID 202 (R): -0.821 0.266 0.020 -0.473 -0.888 0.123 RESID 203 (T): -4.246 -0.334 ----- -1.870 -0.003 -0.379 RESID 204 (P): ----- 0.061 ----- 0.226 1.044 ----- RESID 205 (Q): ----- -0.140 ----- -1.383 -0.045 ----- RESID 206 (R): 1.553 0.065 ----- -0.621 0.450 -0.574 RESID 207 (Y): ----- -0.324 ----- 0.783 0.108 ----- RESID 210 (R): ----- ----- ----- 0.975 -0.678 ----- RESID 211 (R): ----- ----- ----- 0.404 -0.235 ----- RESID 212 (A): ----- 0.008 ----- 0.133 0.998 ----- RESID 213 (T): -1.561 0.135 ----- -1.516 0.738 -0.019 RESID 214 (P): ----- 0.014 ----- -0.456 0.505 ----- RESID 215 (R): 2.185 -0.106 1.314 -0.142 0.111 0.844 RESID 216 (H): 4.355 -0.112 ----- -0.195 -0.103 0.912 RESID 217 (I): -1.201 0.024 ----- -1.180 1.624 -0.043 RESID 218 (I): -2.473 0.065 0.119 0.536 0.697 0.471 RESID 219 (V): -1.908 -0.051 -1.344 -1.165 1.019 0.115 RESID 220 (R): -0.122 -0.255 0.627 -0.188 0.739 0.052 RESID 221 (F): 2.059 0.065 -0.601 0.064 0.294 0.818 RESID 222 (T): -1.565 -0.290 -0.213 0.195 -0.919 -0.143 RESID 223 (K): -3.273 0.095 ----- -0.295 1.190 -0.144 RESID 224 (V): ----- 0.209 ----- -1.256 0.215 ----- RESID 225 (E): 0.468 0.143 -0.811 -0.303 -0.489 0.708 RESID 226 (M): -1.040 -0.152 -0.659 -0.411 -0.806 0.118 RESID 227 (K): 0.189 0.104 -0.947 -0.109 -0.765 -0.503 RESID 228 (E): -2.253 -0.068 0.836 -0.473 -0.521 -0.050 RESID 229 (K): -0.503 -0.132 0.845 0.535 0.366 0.364 RESID 230 (M): -0.612 -0.141 -0.833 -0.574 -0.708 0.287 RESID 231 (L): -0.404 -0.014 0.336 -0.262 0.079 0.188 RESID 232 (R): 0.766 -0.079 -0.202 -0.220 -0.124 0.244 RESID 233 (A): -0.058 -0.082 1.253 -0.241 -0.907 -0.088 RESID 234 (A): -0.684 -0.316 0.440 0.265 0.402 0.388 RESID 235 (R): 1.972 0.015 0.035 -0.326 -0.660 0.225 RESID 236 (E): -0.466 -0.214 -0.629 -0.200 -0.348 0.229 RESID 237 (K): 0.814 0.106 0.413 0.215 0.608 -0.283 RESID 238 (G): 0.223 ----- -0.980 0.412 ----- -0.209 RESID 239 (R): 0.995 -0.215 -0.513 0.132 -0.429 -0.355 RESID 240 (V): -0.873 -0.455 0.284 0.343 -0.035 0.110 RESID 241 (T): -3.618 -0.012 0.513 -0.424 0.695 0.367 RESID 242 (L): -5.281 -0.169 ----- 0.095 -0.001 0.046 RESID 243 (K): ----- -0.141 ----- -1.235 -2.079 2.399 RESID 244 (G): 26.019 ----- -1.257 0.013 ----- 0.767 RESID 245 (K): 0.943 -0.068 ----- -0.218 -0.773 0.001 RESID 246 (P): ----- 0.073 ----- 0.772 0.290 ----- RESID 247 (I): 0.894 -0.026 -0.333 0.314 -0.059 0.185 RESID 248 (R): -1.861 -0.146 -0.747 0.108 0.250 0.170 RESID 249 (L): 0.485 -0.095 -1.147 -0.082 -0.330 0.046 RESID 250 (T): -1.037 -0.140 -0.183 -1.833 -0.371 0.334 RESID 251 (V): 3.435 0.011 0.614 0.602 -1.312 -0.043 RESID 252 (D): ----- -0.526 ----- 1.713 1.313 ----- RESID 254 (S): ----- -0.303 ----- 0.331 -1.022 ----- RESID 255 (A): ----- -0.167 ----- 0.650 -0.785 ----- RESID 256 (E): 0.460 0.032 0.728 0.209 -0.520 0.746 RESID 257 (T): 3.222 -0.098 -0.517 -0.984 -0.309 0.347 RESID 258 (L): 2.281 -0.097 ----- 0.042 0.161 0.772 RESID 259 (Q): 0.519 -0.007 -0.463 -0.117 -0.572 0.195 RESID 260 (A): -0.027 -0.012 0.468 -0.254 -0.104 -0.042 RESID 261 (R): -1.302 -0.265 -0.218 0.935 -0.430 0.269 RESID 262 (R): 2.404 -0.151 0.324 0.633 0.503 0.011 RESID 263 (E): -1.742 -0.084 -0.719 -0.984 0.190 0.043 RESID 264 (W): -4.368 0.265 -0.957 -1.003 2.692 -0.845 RESID 265 (G): -1.074 ----- -0.580 0.996 ----- -0.061 RESID 266 (P): ----- 0.045 ----- -0.195 0.698 ----- RESID 267 (I): -0.013 -0.266 -1.542 0.017 0.873 -0.156 RESID 268 (F): 0.379 -0.528 -0.626 -0.073 0.577 0.594 RESID 269 (N): -2.449 -0.149 -0.040 -0.008 -0.364 0.538 RESID 270 (I): 0.465 0.099 -0.234 -0.619 1.047 -0.549 RESID 271 (L): -2.570 0.150 0.070 -0.984 0.129 -0.023 RESID 272 (K): 0.753 -0.073 1.232 -0.980 0.301 1.036 RESID 273 (E): 0.828 -0.143 -1.305 -0.191 -0.166 0.085 RESID 274 (K): -1.066 -0.083 -0.985 -1.786 -1.238 -0.206 RESID 275 (N): -3.799 0.269 0.150 0.409 -0.507 -0.473 RESID 276 (F): -1.057 -0.163 -2.057 0.991 -1.168 0.021 RESID 277 (Q): -1.815 -0.161 -1.482 0.704 -0.136 0.156 RESID 278 (P): ----- 0.558 ----- -0.639 1.280 ----- RESID 279 (R): -6.691 -0.385 -0.109 0.572 0.759 -0.154 RESID 280 (I): -0.390 -0.065 -0.582 -0.092 -1.208 0.045 RESID 281 (S): 1.654 -0.151 -0.102 -0.421 -1.022 0.594 RESID 282 (Y): -2.615 0.086 ----- -0.800 0.054 -0.215 RESID 283 (P): ----- 0.245 ----- 0.491 0.569 ----- RESID 284 (A): 7.505 -0.214 -0.290 -0.143 -0.106 0.397 RESID 285 (K): 2.032 0.397 0.449 -0.141 -0.198 0.865 RESID 286 (L): 0.912 0.070 0.290 0.004 -1.658 0.058 RESID 287 (S): -0.080 0.437 0.743 -0.679 1.819 0.641 RESID 288 (F): -5.226 -0.797 -1.176 0.346 -3.135 -0.098 RESID 289 (I): -1.713 -0.399 0.710 -0.237 -1.639 0.325 RESID 290 (S): 0.283 -0.067 -0.343 0.299 -1.605 0.031 RESID 291 (E): 2.918 -0.160 0.187 0.023 -1.050 0.155 RESID 292 (G): 24.822 ----- ----- 0.390 ----- 0.230 RESID 293 (E): -0.770 -0.074 -1.215 -0.722 0.813 -0.477 RESID 294 (I): 0.975 -0.554 -1.401 0.601 -0.928 -0.096 RESID 295 (K): 1.356 -0.378 -0.558 -0.727 -0.550 0.059 RESID 296 (Y): -3.928 -0.156 0.112 -0.257 0.645 -0.481 RESID 297 (F): -2.051 -0.255 0.115 0.275 0.069 0.618 RESID 298 (I): -0.333 0.062 -1.163 -0.605 -0.479 -0.251 RESID 299 (D): -4.303 -0.481 -1.155 0.149 -0.995 -0.372 RESID 300 (K): -5.036 -0.151 -0.107 -0.113 0.545 -0.271 RESID 301 (Q): 3.921 -0.225 -0.852 -0.033 -1.140 0.359 RESID 302 (M): 0.641 0.104 1.022 -0.012 0.569 0.776 RESID 303 (L): 0.313 0.627 ----- -0.800 -0.367 -0.119 RESID 304 (R): 1.824 -0.126 0.443 0.518 0.198 0.927 RESID 305 (D): -0.771 -0.144 0.278 0.160 -0.250 0.404 RESID 306 (F): 1.871 -0.096 ----- 0.293 0.911 -0.172 RESID 307 (V): -6.019 0.163 -0.966 -2.014 0.642 0.048 RESID 308 (T): -0.538 -0.359 -0.709 0.942 0.613 -0.524 RESID 309 (T): -5.765 -0.028 ----- -0.890 -1.299 -0.872 RESID 310 (R): 0.736 -0.040 -0.442 -0.906 -0.006 -0.681 RESID 311 (P): ----- -0.181 ----- 0.143 0.471 ----- RESID 312 (A): ----- -0.227 ----- 0.240 -0.319 ----- RESID 313 (L): -0.883 -0.100 -0.209 -1.002 1.029 -0.605 RESID 314 (K): 0.757 -0.532 -0.872 0.811 -0.882 0.835 RESID 315 (E): -3.284 -0.094 -0.776 -0.274 -0.303 -0.038 RESID 316 (L): -2.883 0.026 0.643 -0.763 0.840 -0.382 RESID 317 (L): -2.355 0.142 -1.276 -1.358 1.613 -0.247 RESID 318 (K): -1.133 -0.040 -0.997 0.733 -0.236 -0.358 RESID 319 (E): 1.720 -0.019 0.980 0.299 0.060 -0.351 RESID 320 (A): 1.189 -0.076 -0.492 -0.735 -0.387 0.660 RESID 321 (L): -0.321 0.176 -0.609 -1.561 0.393 0.015 RESID 322 (N): 4.777 0.092 ----- -0.340 1.036 0.004 RESID 323 (M): ----- ----- ----- 1.137 1.079 ----- RESID 324 (E): 2.336 -0.456 ----- 0.352 -0.285 0.724 RESID 325 (R): ----- ----- ----- -0.862 -0.278 ----- RESID 326 (N): 6.834 ----- ----- 1.985 ----- -0.305 RESID 327 (N): ----- 0.146 ----- -1.411 -0.272 ----- RESID 328 (R): 6.880 -0.359 ----- 1.700 0.132 0.083 DATA CS_STAT_INFO N RMS: 3.895 ppm Count: 140 Average Difference: -0.136 +/- 3.906 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 172 Average Difference: 0.066 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 117 Average Difference: 0.282 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.735 ppm Count: 170 Average Difference: 0.133 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 162 Average Difference: 0.070 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 141 Average Difference: -0.125 +/- 0.452 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.484 -0.214 RESID 157 (N): HA 5.120 5.120 5.806 -0.686 RESID 157 (N): C 175.250 175.250 174.505 0.745 RESID 157 (N): CA 52.680 52.680 51.270 1.410 RESID 157 (N): CB 40.270 40.270 41.752 -1.482 RESID 158 (L): N 120.760 120.760 122.972 -2.212 RESID 158 (L): HA 4.630 4.630 4.799 -0.169 RESID 158 (L): CA 54.780 54.780 54.188 0.592 RESID 158 (L): CB 44.390 44.390 46.884 -2.494 RESID 158 (L): H 8.760 8.760 9.086 -0.326 RESID 159 (R): HA 5.330 5.330 4.747 0.583 RESID 159 (R): C 174.330 174.330 174.546 -0.216 RESID 159 (R): CA 54.020 54.020 54.921 -0.901 RESID 159 (R): CB 33.450 33.450 31.929 1.521 RESID 160 (L): N 122.550 122.550 127.200 -4.650 RESID 160 (L): HA 5.050 5.050 4.781 0.269 RESID 160 (L): C 176.470 176.470 174.366 2.104 RESID 160 (L): CA 52.990 52.990 54.160 -1.171 RESID 160 (L): CB 43.380 43.380 45.004 -1.624 RESID 160 (L): H 9.360 9.360 8.367 0.993 RESID 161 (I): N 127.980 127.980 126.454 1.526 RESID 161 (I): HA 3.920 3.920 4.170 -0.250 RESID 161 (I): C 175.320 175.320 175.076 0.244 RESID 161 (I): CA 61.620 61.620 60.641 0.980 RESID 161 (I): CB 40.410 40.410 39.658 0.752 RESID 161 (I): H 9.240 9.240 8.479 0.761 RESID 162 (G): N 115.560 115.560 114.060 1.500 RESID 162 (G): C 174.730 174.730 173.633 1.097 RESID 162 (G): CA 44.590 44.590 44.590 -0.000 RESID 162 (G): H 8.920 8.920 8.771 0.149 RESID 163 (V): N 125.950 125.950 121.465 4.485 RESID 163 (V): HA 3.840 3.840 4.391 -0.551 RESID 163 (V): CA 60.420 60.420 59.549 0.871 RESID 163 (V): CB 30.810 30.810 31.958 -1.148 RESID 163 (V): H 8.840 8.840 8.259 0.581 RESID 164 (P): HA 4.050 4.050 4.433 -0.383 RESID 164 (P): CA 63.600 63.600 62.886 0.714 RESID 164 (P): CB 32.150 32.150 31.983 0.167 RESID 165 (E): N 123.600 123.600 121.633 1.967 RESID 165 (E): HA 4.270 4.270 4.580 -0.310 RESID 165 (E): C 176.190 176.190 176.633 -0.443 RESID 165 (E): CA 56.420 56.420 55.842 0.578 RESID 165 (E): CB 29.980 29.980 31.442 -1.462 RESID 165 (E): H 8.650 8.650 8.578 0.072 RESID 166 (S): N 117.060 117.060 114.814 2.246 RESID 166 (S): HA 4.520 4.520 4.730 -0.210 RESID 166 (S): CA 57.080 57.080 56.932 0.148 RESID 166 (S): CB 64.540 64.540 64.513 0.027 RESID 166 (S): H 8.570 8.570 8.483 0.087 RESID 167 (D): HA 4.240 4.240 4.493 -0.253 RESID 167 (D): CA 55.900 55.900 56.137 -0.237 RESID 167 (D): CB 40.350 40.350 40.408 -0.058 RESID 168 (V): N 114.670 114.670 115.408 -0.738 RESID 168 (V): HA 4.110 4.110 4.325 -0.215 RESID 168 (V): C 175.330 175.330 176.048 -0.718 RESID 168 (V): CA 60.990 60.990 60.940 0.050 RESID 168 (V): CB 31.920 31.920 31.295 0.625 RESID 168 (V): H 7.670 7.670 7.415 0.255 RESID 169 (E): N 124.450 124.450 122.024 2.426 RESID 169 (E): HA 3.900 3.900 4.115 -0.215 RESID 169 (E): C 174.200 174.200 175.692 -1.492 RESID 169 (E): CA 57.700 57.700 57.698 0.002 RESID 169 (E): CB 31.530 31.530 30.453 1.077 RESID 169 (E): H 7.900 7.900 7.681 0.219 RESID 170 (N): N 121.180 121.180 122.439 -1.259 RESID 170 (N): HA 4.810 4.810 4.849 -0.039 RESID 170 (N): CA 51.390 51.390 52.115 -0.725 RESID 170 (N): CB 39.120 39.120 40.277 -1.157 RESID 170 (N): H 7.230 7.230 7.946 -0.716 RESID 171 (G): CA 47.640 47.640 47.524 0.116 RESID 172 (T): N 117.710 117.710 118.631 -0.921 RESID 172 (T): HA 3.940 3.940 3.884 0.056 RESID 172 (T): C 175.870 175.870 176.654 -0.784 RESID 172 (T): CA 65.440 65.440 67.135 -1.695 RESID 172 (T): CB 68.690 68.690 68.430 0.261 RESID 172 (T): H 7.810 7.810 7.821 -0.011 RESID 173 (K): N 122.140 122.140 122.253 -0.113 RESID 173 (K): HA 4.090 4.090 4.182 -0.092 RESID 173 (K): C 179.550 179.550 179.385 0.165 RESID 173 (K): CA 58.490 58.490 59.436 -0.946 RESID 173 (K): CB 32.340 32.340 32.365 -0.025 RESID 173 (K): H 8.060 8.060 7.921 0.139 RESID 174 (L): N 121.140 121.140 119.981 1.159 RESID 174 (L): HA 3.880 3.880 3.957 -0.077 RESID 174 (L): C 178.410 178.410 179.051 -0.641 RESID 174 (L): CA 58.160 58.160 57.922 0.238 RESID 174 (L): CB 42.330 42.330 41.615 0.715 RESID 174 (L): H 8.220 8.220 7.938 0.282 RESID 175 (E): N 119.870 119.870 118.720 1.150 RESID 175 (E): HA 3.640 3.640 3.858 -0.218 RESID 175 (E): C 178.860 178.860 179.171 -0.311 RESID 175 (E): CA 60.410 60.410 59.890 0.520 RESID 175 (E): CB 28.870 28.870 29.168 -0.298 RESID 175 (E): H 8.440 8.440 7.926 0.514 RESID 176 (N): N 118.290 118.290 117.901 0.389 RESID 176 (N): HA 4.330 4.330 4.414 -0.084 RESID 176 (N): C 177.110 177.110 177.712 -0.602 RESID 176 (N): CA 55.810 55.810 56.313 -0.503 RESID 176 (N): CB 37.860 37.860 38.417 -0.557 RESID 176 (N): H 8.100 8.100 8.055 0.045 RESID 177 (T): N 119.380 119.380 117.642 1.738 RESID 177 (T): HA 3.880 3.880 3.910 -0.030 RESID 177 (T): C 175.580 175.580 176.382 -0.802 RESID 177 (T): CA 66.790 66.790 66.546 0.244 RESID 177 (T): CB 67.950 67.950 68.587 -0.637 RESID 177 (T): H 8.260 8.260 8.027 0.233 RESID 178 (L): N 121.970 121.970 122.204 -0.234 RESID 178 (L): HA 3.900 3.900 3.989 -0.089 RESID 178 (L): CA 57.640 57.640 58.324 -0.684 RESID 178 (L): CB 40.560 40.560 41.775 -1.214 RESID 178 (L): H 7.850 7.850 7.784 0.066 RESID 179 (Q): N 118.290 118.290 118.614 -0.324 RESID 179 (Q): HA 3.950 3.950 3.898 0.052 RESID 179 (Q): C 178.520 178.520 178.227 0.293 RESID 179 (Q): CA 58.960 58.960 59.415 -0.455 RESID 179 (Q): CB 27.090 27.090 28.436 -1.346 RESID 179 (Q): H 7.930 7.930 7.837 0.093 RESID 180 (D): N 121.570 121.570 120.251 1.319 RESID 180 (D): HA 4.300 4.300 4.399 -0.099 RESID 180 (D): C 179.320 179.320 178.906 0.414 RESID 180 (D): CA 57.470 57.470 57.682 -0.212 RESID 180 (D): CB 39.560 39.560 40.444 -0.884 RESID 180 (D): H 8.450 8.450 7.963 0.487 RESID 181 (I): N 121.280 121.280 120.600 0.680 RESID 181 (I): HA 3.340 3.340 3.593 -0.253 RESID 181 (I): C 179.000 179.000 178.055 0.945 RESID 181 (I): CA 65.760 65.760 65.429 0.331 RESID 181 (I): CB 38.060 38.060 37.898 0.162 RESID 181 (I): H 8.150 8.150 7.656 0.494 RESID 182 (I): N 122.660 122.660 119.772 2.888 RESID 182 (I): HA 3.630 3.630 3.680 -0.050 RESID 182 (I): C 177.360 177.360 178.374 -1.014 RESID 182 (I): CA 66.280 66.280 65.689 0.591 RESID 182 (I): CB 37.650 37.650 37.589 0.061 RESID 182 (I): H 8.330 8.330 7.587 0.743 RESID 183 (Q): N 118.280 118.280 118.067 0.213 RESID 183 (Q): HA 3.700 3.700 4.018 -0.318 RESID 183 (Q): C 177.200 177.200 178.207 -1.007 RESID 183 (Q): CA 58.800 58.800 58.689 0.111 RESID 183 (Q): CB 28.150 28.150 28.578 -0.428 RESID 183 (Q): H 8.500 8.500 7.791 0.709 RESID 184 (E): N 116.240 116.240 118.315 -2.075 RESID 184 (E): HA 3.870 3.870 4.057 -0.187 RESID 184 (E): C 176.710 176.710 177.644 -0.934 RESID 184 (E): CA 58.080 58.080 58.750 -0.670 RESID 184 (E): CB 29.910 29.910 29.843 0.067 RESID 184 (E): H 8.040 8.040 7.990 0.050 RESID 185 (N): N 111.370 111.370 113.755 -2.385 RESID 185 (N): HA 4.450 4.450 4.677 -0.227 RESID 185 (N): C 173.760 173.760 175.388 -1.628 RESID 185 (N): CA 54.800 54.800 53.647 1.153 RESID 185 (N): CB 41.800 41.800 40.199 1.601 RESID 185 (N): H 7.110 7.110 7.621 -0.511 RESID 186 (F): N 117.200 117.200 118.959 -1.759 RESID 186 (F): HA 5.490 5.490 5.031 0.459 RESID 186 (F): CA 52.530 52.530 53.982 -1.452 RESID 186 (F): CB 38.990 38.990 38.127 0.863 RESID 186 (F): H 8.490 8.490 7.972 0.518 RESID 187 (P): HA 4.140 4.140 4.242 -0.102 RESID 187 (P): CA 65.140 65.140 65.869 -0.729 RESID 187 (P): CB 31.470 31.470 32.066 -0.597 RESID 188 (N): HA 4.430 4.430 4.441 -0.011 RESID 188 (N): CA 55.450 55.450 56.431 -0.981 RESID 188 (N): CB 37.420 37.420 37.907 -0.487 RESID 189 (L): N 121.260 121.260 120.617 0.643 RESID 189 (L): HA 4.060 4.060 4.265 -0.205 RESID 189 (L): C 178.180 178.180 178.880 -0.700 RESID 189 (L): CA 56.850 56.850 57.715 -0.865 RESID 189 (L): CB 41.830 41.830 41.956 -0.126 RESID 189 (L): H 7.710 7.710 7.618 0.092 RESID 190 (A): N 120.060 120.060 121.260 -1.200 RESID 190 (A): HA 4.060 4.060 4.029 0.031 RESID 190 (A): C 178.270 178.270 179.080 -0.810 RESID 190 (A): CA 53.730 53.730 54.904 -1.174 RESID 190 (A): CB 18.650 18.650 18.303 0.347 RESID 190 (A): H 7.790 7.790 7.804 -0.014 RESID 191 (R): N 115.850 115.850 117.810 -1.960 RESID 191 (R): HA 4.110 4.110 4.068 0.042 RESID 191 (R): C 177.200 177.200 179.175 -1.975 RESID 191 (R): CA 57.280 57.280 58.422 -1.142 RESID 191 (R): CB 30.360 30.360 30.313 0.047 RESID 191 (R): H 7.490 7.490 7.804 -0.314 RESID 192 (Q): N 117.100 117.100 118.452 -1.352 RESID 192 (Q): HA 4.110 4.110 4.115 -0.005 RESID 192 (Q): C 175.680 175.680 176.843 -1.163 RESID 192 (Q): CA 56.530 56.530 57.541 -1.011 RESID 192 (Q): CB 29.280 29.280 29.116 0.164 RESID 192 (Q): H 7.740 7.740 7.716 0.024 RESID 193 (A): N 120.830 120.830 120.970 -0.140 RESID 193 (A): HA 4.160 4.160 4.016 0.144 RESID 193 (A): CA 52.540 52.540 52.710 -0.170 RESID 193 (A): CB 19.200 19.200 17.090 2.110 RESID 193 (A): H 7.920 7.920 7.947 -0.027 RESID 194 (N): HA 4.560 4.560 4.744 -0.184 RESID 194 (N): CA 53.010 53.010 52.621 0.389 RESID 194 (N): CB 38.280 38.280 38.822 -0.542 RESID 195 (V): N 119.820 119.820 121.029 -1.209 RESID 195 (V): HA 3.890 3.890 4.248 -0.358 RESID 195 (V): C 174.930 174.930 175.292 -0.362 RESID 195 (V): CA 62.620 62.620 62.120 0.499 RESID 195 (V): CB 31.960 31.960 31.591 0.369 RESID 195 (V): H 8.180 8.180 7.683 0.497 RESID 196 (Q): N 124.940 124.940 128.078 -3.138 RESID 196 (Q): HA 4.470 4.470 4.682 -0.212 RESID 196 (Q): C 175.260 175.260 174.728 0.532 RESID 196 (Q): CA 55.150 55.150 54.637 0.513 RESID 196 (Q): CB 30.410 30.410 30.088 0.322 RESID 196 (Q): H 8.130 8.130 8.653 -0.523 RESID 197 (I): N 125.340 125.340 127.343 -2.003 RESID 197 (I): HA 3.940 3.940 4.172 -0.232 RESID 197 (I): C 175.050 175.050 175.412 -0.362 RESID 197 (I): CA 61.150 61.150 61.202 -0.051 RESID 197 (I): CB 39.650 39.650 39.224 0.426 RESID 197 (I): H 8.900 8.900 8.859 0.041 RESID 198 (Q): N 126.980 126.980 127.204 -0.224 RESID 198 (Q): HA 4.180 4.180 4.295 -0.115 RESID 198 (Q): C 175.360 175.360 175.828 -0.468 RESID 198 (Q): CA 56.700 56.700 56.885 -0.185 RESID 198 (Q): CB 30.360 30.360 30.932 -0.572 RESID 198 (Q): H 9.020 9.020 8.437 0.583 RESID 199 (E): N 116.650 116.650 117.152 -0.502 RESID 199 (E): HA 4.420 4.420 4.561 -0.141 RESID 199 (E): C 172.930 172.930 174.000 -1.070 RESID 199 (E): CA 55.470 55.470 55.925 -0.454 RESID 199 (E): CB 33.650 33.650 33.949 -0.299 RESID 199 (E): H 7.570 7.570 7.687 -0.117 RESID 200 (I): N 122.690 122.690 122.919 -0.229 RESID 200 (I): HA 5.050 5.050 4.820 0.230 RESID 200 (I): C 172.540 172.540 174.611 -2.071 RESID 200 (I): CA 59.770 59.770 60.350 -0.580 RESID 200 (I): CB 40.760 40.760 40.754 0.006 RESID 200 (I): H 8.460 8.460 8.530 -0.070 RESID 201 (Q): N 120.700 120.700 124.112 -3.412 RESID 201 (Q): HA 4.550 4.550 4.731 -0.181 RESID 201 (Q): C 174.830 174.830 173.652 1.178 RESID 201 (Q): CA 54.680 54.680 53.820 0.860 RESID 201 (Q): CB 32.480 32.480 33.547 -1.067 RESID 201 (Q): H 8.240 8.240 8.377 -0.137 RESID 202 (R): N 121.290 121.290 121.552 -0.262 RESID 202 (R): HA 4.890 4.890 4.691 0.199 RESID 202 (R): C 175.650 175.650 175.896 -0.246 RESID 202 (R): CA 55.380 55.380 55.507 -0.127 RESID 202 (R): CB 30.700 30.700 31.824 -1.124 RESID 202 (R): H 8.790 8.790 8.656 0.134 RESID 203 (T): N 115.260 115.260 119.366 -4.106 RESID 203 (T): HA 4.560 4.560 4.928 -0.368 RESID 203 (T): CA 56.920 56.920 58.810 -1.891 RESID 203 (T): CB 71.090 71.090 71.276 -0.186 RESID 203 (T): H 8.110 8.110 8.496 -0.386 RESID 204 (P): HA 4.820 4.820 4.711 0.109 RESID 204 (P): CA 62.930 62.930 62.588 0.342 RESID 204 (P): CB 34.070 34.070 32.795 1.275 RESID 205 (Q): HA 3.870 3.870 3.933 -0.063 RESID 205 (Q): CA 58.040 58.040 59.643 -1.603 RESID 205 (Q): CB 28.940 28.940 28.700 0.240 RESID 206 (R): N 117.790 117.790 116.623 1.167 RESID 206 (R): HA 4.310 4.310 4.215 0.095 RESID 206 (R): CA 55.110 55.110 56.414 -1.304 RESID 206 (R): CB 31.260 31.260 30.368 0.892 RESID 206 (R): H 7.640 7.640 8.241 -0.601 RESID 207 (Y): HA 4.290 4.290 4.342 -0.052 RESID 207 (Y): CA 57.400 57.400 59.213 -1.813 RESID 207 (Y): CB 38.950 38.950 38.350 0.600 RESID 210 (R): CA 58.800 58.800 57.278 1.522 RESID 210 (R): CB 29.770 29.770 30.459 -0.689 RESID 211 (R): CA 55.850 55.850 55.675 0.175 RESID 211 (R): CB 30.960 30.960 32.417 -1.457 RESID 212 (A): HA 4.180 4.180 4.371 -0.191 RESID 212 (A): CA 53.280 53.280 52.728 0.552 RESID 212 (A): CB 19.420 19.420 19.020 0.400 RESID 213 (T): N 110.780 110.780 112.803 -2.023 RESID 213 (T): HA 4.590 4.590 4.512 0.078 RESID 213 (T): CA 58.410 58.410 59.942 -1.532 RESID 213 (T): CB 69.580 69.580 69.520 0.060 RESID 213 (T): H 7.390 7.390 7.611 -0.221 RESID 214 (P): HA 4.430 4.430 4.482 -0.053 RESID 214 (P): CA 62.370 62.370 62.605 -0.235 RESID 214 (P): CB 32.860 32.860 32.879 -0.019 RESID 215 (R): N 123.370 123.370 120.969 2.401 RESID 215 (R): HA 4.070 4.070 4.432 -0.362 RESID 215 (R): C 178.150 178.150 176.208 1.942 RESID 215 (R): CA 56.830 56.830 55.468 1.362 RESID 215 (R): CB 31.130 31.130 31.848 -0.718 RESID 215 (R): H 9.080 9.080 8.489 0.591 RESID 216 (H): N 122.770 122.770 117.786 4.984 RESID 216 (H): HA 4.680 4.680 4.708 -0.028 RESID 216 (H): CA 55.150 55.150 55.200 -0.050 RESID 216 (H): CB 32.350 32.350 32.369 -0.019 RESID 216 (H): H 8.970 8.970 7.876 1.094 RESID 217 (I): N 119.380 119.380 120.574 -1.194 RESID 217 (I): HA 4.560 4.560 4.534 0.026 RESID 217 (I): CA 59.680 59.680 60.869 -1.189 RESID 217 (I): CB 41.330 41.330 39.704 1.626 RESID 217 (I): H 8.240 8.240 8.241 -0.001 RESID 218 (I): N 124.610 124.610 127.010 -2.400 RESID 218 (I): HA 4.890 4.890 4.840 0.050 RESID 218 (I): C 175.090 175.090 174.924 0.166 RESID 218 (I): CA 58.820 58.820 58.643 0.177 RESID 218 (I): CB 39.100 39.100 38.511 0.589 RESID 218 (I): H 8.990 8.990 8.510 0.480 RESID 219 (V): N 125.660 125.660 126.670 -1.010 RESID 219 (V): HA 4.370 4.370 4.496 -0.126 RESID 219 (V): C 173.230 173.230 174.337 -1.107 RESID 219 (V): CA 60.060 60.060 60.481 -0.421 RESID 219 (V): CB 34.560 34.560 33.283 1.277 RESID 219 (V): H 8.790 8.790 8.598 0.192 RESID 220 (R): N 126.240 126.240 127.461 -1.221 RESID 220 (R): HA 4.670 4.670 4.888 -0.218 RESID 220 (R): C 175.790 175.790 174.678 1.112 RESID 220 (R): CA 54.390 54.390 54.357 0.033 RESID 220 (R): CB 32.380 32.380 32.420 -0.040 RESID 220 (R): H 8.640 8.640 8.558 0.082 RESID 221 (F): N 126.560 126.560 125.776 0.784 RESID 221 (F): HA 4.790 4.790 4.710 0.080 RESID 221 (F): C 175.590 175.590 175.990 -0.400 RESID 221 (F): CA 58.290 58.290 58.241 0.049 RESID 221 (F): CB 40.760 40.760 40.648 0.112 RESID 221 (F): H 9.250 9.250 8.497 0.753 RESID 222 (T): N 114.780 114.780 115.807 -1.027 RESID 222 (T): HA 3.900 3.900 4.192 -0.292 RESID 222 (T): C 174.910 174.910 175.258 -0.348 RESID 222 (T): CA 65.610 65.610 65.260 0.350 RESID 222 (T): CB 68.390 68.390 69.403 -1.013 RESID 222 (T): H 8.290 8.290 8.431 -0.141 RESID 223 (K): N 118.710 118.710 122.133 -3.423 RESID 223 (K): HA 4.740 4.740 4.649 0.091 RESID 223 (K): CA 54.130 54.130 54.992 -0.862 RESID 223 (K): CB 33.910 33.910 33.054 0.855 RESID 223 (K): H 7.900 7.900 8.026 -0.126 RESID 224 (V): HA 3.800 3.800 3.616 0.184 RESID 224 (V): CA 65.400 65.400 66.527 -1.127 RESID 224 (V): CB 31.490 31.490 31.987 -0.497 RESID 225 (E): N 120.080 120.080 120.102 -0.022 RESID 225 (E): HA 4.060 4.060 3.914 0.146 RESID 225 (E): C 178.150 178.150 177.898 0.252 RESID 225 (E): CA 58.950 58.950 59.214 -0.264 RESID 225 (E): CB 28.640 28.640 29.385 -0.745 RESID 225 (E): H 9.190 9.190 8.372 0.818 RESID 226 (M): N 118.130 118.130 119.137 -1.007 RESID 226 (M): HA 3.900 3.900 4.038 -0.138 RESID 226 (M): C 176.870 176.870 177.680 -0.810 RESID 226 (M): CA 57.190 57.190 57.719 -0.529 RESID 226 (M): CB 31.280 31.280 32.125 -0.845 RESID 226 (M): H 7.470 7.470 7.356 0.114 RESID 227 (K): N 119.370 119.370 119.156 0.214 RESID 227 (K): HA 3.390 3.390 3.346 0.044 RESID 227 (K): C 177.370 177.370 178.360 -0.990 RESID 227 (K): CA 59.480 59.480 59.610 -0.130 RESID 227 (K): CB 31.260 31.260 32.059 -0.799 RESID 227 (K): H 6.980 6.980 7.488 -0.508 RESID 228 (E): N 116.640 116.640 118.960 -2.320 RESID 228 (E): HA 3.810 3.810 3.919 -0.109 RESID 228 (E): C 179.260 179.260 178.448 0.812 RESID 228 (E): CA 58.960 58.960 59.481 -0.521 RESID 228 (E): CB 28.920 28.920 29.477 -0.557 RESID 228 (E): H 7.660 7.660 7.738 -0.078 RESID 229 (K): N 118.920 118.920 119.425 -0.505 RESID 229 (K): HA 3.740 3.740 3.888 -0.148 RESID 229 (K): C 179.450 179.450 178.628 0.822 RESID 229 (K): CA 59.730 59.730 59.208 0.522 RESID 229 (K): CB 32.560 32.560 32.211 0.350 RESID 229 (K): H 7.930 7.930 7.586 0.344 RESID 230 (M): N 119.030 119.030 119.495 -0.465 RESID 230 (M): HA 3.480 3.480 3.699 -0.219 RESID 230 (M): C 176.880 176.880 177.969 -1.089 RESID 230 (M): CA 58.520 58.520 58.757 -0.237 RESID 230 (M): CB 31.590 31.590 32.323 -0.733 RESID 230 (M): H 7.740 7.740 7.479 0.261 RESID 231 (L): N 118.880 118.880 119.390 -0.510 RESID 231 (L): HA 3.760 3.760 3.777 -0.017 RESID 231 (L): C 179.130 179.130 178.799 0.331 RESID 231 (L): CA 57.710 57.710 57.965 -0.255 RESID 231 (L): CB 41.520 41.520 41.457 0.063 RESID 231 (L): H 7.840 7.840 7.702 0.138 RESID 232 (R): N 119.170 119.170 118.251 0.919 RESID 232 (R): HA 3.770 3.770 3.816 -0.046 RESID 232 (R): C 178.200 178.200 178.478 -0.278 RESID 232 (R): CA 59.360 59.360 59.604 -0.244 RESID 232 (R): CB 29.720 29.720 29.850 -0.130 RESID 232 (R): H 8.080 8.080 7.781 0.299 RESID 233 (A): N 121.390 121.390 121.186 0.204 RESID 233 (A): HA 3.890 3.890 3.980 -0.090 RESID 233 (A): C 180.430 180.430 179.372 1.058 RESID 233 (A): CA 54.560 54.560 54.766 -0.206 RESID 233 (A): CB 16.910 16.910 17.602 -0.692 RESID 233 (A): H 7.580 7.580 7.760 -0.180 RESID 234 (A): N 120.730 120.730 121.739 -1.009 RESID 234 (A): HA 3.950 3.950 4.260 -0.310 RESID 234 (A): C 179.950 179.950 179.104 0.846 RESID 234 (A): CA 55.420 55.420 55.203 0.217 RESID 234 (A): CB 18.890 18.890 18.290 0.600 RESID 234 (A): H 8.000 8.000 7.621 0.379 RESID 235 (R): N 120.080 120.080 118.791 1.289 RESID 235 (R): HA 3.970 3.970 3.993 -0.023 RESID 235 (R): C 178.900 178.900 178.785 0.115 RESID 235 (R): CA 59.090 59.090 59.325 -0.235 RESID 235 (R): CB 29.500 29.500 30.269 -0.769 RESID 235 (R): H 8.140 8.140 7.850 0.290 RESID 236 (E): N 118.410 118.410 117.831 0.579 RESID 236 (E): HA 3.910 3.910 4.142 -0.232 RESID 236 (E): C 178.010 178.010 178.735 -0.725 RESID 236 (E): CA 58.490 58.490 58.364 0.126 RESID 236 (E): CB 29.440 29.440 29.563 -0.123 RESID 236 (E): H 8.040 8.040 7.786 0.254 RESID 237 (K): N 118.720 118.720 118.432 0.288 RESID 237 (K): HA 4.200 4.200 4.098 0.102 RESID 237 (K): C 178.260 178.260 177.815 0.445 RESID 237 (K): CA 57.780 57.780 57.613 0.167 RESID 237 (K): CB 33.480 33.480 32.993 0.487 RESID 237 (K): H 7.820 7.820 8.107 -0.287 RESID 238 (G): N 107.260 107.260 107.223 0.037 RESID 238 (G): C 172.950 172.950 173.734 -0.784 RESID 238 (G): CA 46.010 46.010 45.529 0.481 RESID 238 (G): H 8.000 8.000 8.177 -0.177 RESID 239 (R): N 121.760 121.760 120.813 0.947 RESID 239 (R): HA 4.320 4.320 4.513 -0.193 RESID 239 (R): C 173.520 173.520 173.685 -0.165 RESID 239 (R): CA 55.630 55.630 55.406 0.224 RESID 239 (R): CB 31.420 31.420 31.989 -0.569 RESID 239 (R): H 7.410 7.410 7.780 -0.370 RESID 240 (V): N 126.490 126.490 126.760 -0.270 RESID 240 (V): HA 4.130 4.130 4.567 -0.437 RESID 240 (V): C 175.120 175.120 174.741 0.379 RESID 240 (V): CA 60.780 60.780 60.599 0.181 RESID 240 (V): CB 33.570 33.570 33.657 -0.087 RESID 240 (V): H 8.800 8.800 8.589 0.211 RESID 241 (T): N 115.050 115.050 117.875 -2.825 RESID 241 (T): HA 5.040 5.040 5.086 -0.046 RESID 241 (T): C 173.640 173.640 173.233 0.407 RESID 241 (T): CA 59.290 59.290 59.551 -0.261 RESID 241 (T): CB 72.630 72.630 71.812 0.818 RESID 241 (T): H 8.880 8.880 8.479 0.401 RESID 242 (L): N 118.610 118.610 124.560 -5.950 RESID 242 (L): HA 4.500 4.500 4.706 -0.206 RESID 242 (L): CA 53.800 53.800 53.696 0.104 RESID 242 (L): CB 43.920 43.920 43.892 0.028 RESID 242 (L): H 8.760 8.760 8.777 -0.017 RESID 243 (K): HA 3.740 3.740 3.885 -0.145 RESID 243 (K): CA 55.990 55.990 57.307 -1.317 RESID 243 (K): CB 29.030 29.030 30.234 -1.204 RESID 243 (K): H 11.730 11.730 9.321 2.409 RESID 244 (G): N 128.890 128.890 102.796 26.094 RESID 244 (G): C 173.220 173.220 174.515 -1.295 RESID 244 (G): CA 45.100 45.100 45.182 -0.082 RESID 244 (G): H 9.020 9.020 8.282 0.738 RESID 245 (K): N 123.000 123.000 121.943 1.057 RESID 245 (K): HA 4.700 4.700 4.851 -0.151 RESID 245 (K): CA 52.710 52.710 53.017 -0.307 RESID 245 (K): CB 32.510 32.510 33.146 -0.636 RESID 245 (K): H 7.670 7.670 7.722 -0.052 RESID 246 (P): HA 4.540 4.540 4.532 0.008 RESID 246 (P): CA 63.570 63.570 62.812 0.758 RESID 246 (P): CB 32.180 32.180 31.771 0.409 RESID 247 (I): N 119.200 119.200 118.243 0.957 RESID 247 (I): HA 4.580 4.580 4.606 -0.026 RESID 247 (I): C 173.710 173.710 174.028 -0.318 RESID 247 (I): CA 59.500 59.500 59.207 0.293 RESID 247 (I): CB 41.630 41.630 41.701 -0.071 RESID 247 (I): H 8.420 8.420 8.209 0.211 RESID 248 (R): N 117.120 117.120 118.925 -1.805 RESID 248 (R): HA 4.690 4.690 4.836 -0.146 RESID 248 (R): C 173.680 173.680 174.434 -0.754 RESID 248 (R): CA 54.840 54.840 54.711 0.129 RESID 248 (R): CB 34.000 34.000 33.727 0.273 RESID 248 (R): H 8.410 8.410 8.234 0.176 RESID 249 (L): N 125.160 125.160 124.780 0.380 RESID 249 (L): HA 5.240 5.240 5.316 -0.076 RESID 249 (L): C 175.560 175.560 176.768 -1.208 RESID 249 (L): CA 53.990 53.990 54.133 -0.143 RESID 249 (L): CB 44.060 44.060 44.305 -0.245 RESID 249 (L): H 8.660 8.660 8.654 0.006 RESID 250 (T): N 116.470 116.470 116.792 -0.322 RESID 250 (T): HA 4.580 4.580 4.716 -0.136 RESID 250 (T): C 171.980 171.980 172.167 -0.187 RESID 250 (T): CA 59.370 59.370 60.891 -1.521 RESID 250 (T): CB 70.790 70.790 71.046 -0.256 RESID 250 (T): H 8.860 8.860 8.637 0.223 RESID 251 (V): N 117.290 117.290 116.050 1.240 RESID 251 (V): HA 4.550 4.550 4.559 -0.009 RESID 251 (V): C 174.770 174.770 174.212 0.558 RESID 251 (V): CA 60.910 60.910 60.321 0.589 RESID 251 (V): CB 33.870 33.870 35.123 -1.253 RESID 251 (V): H 8.070 8.070 8.072 -0.002 RESID 252 (D): HA 4.300 4.300 4.859 -0.559 RESID 252 (D): CA 55.800 55.800 54.204 1.596 RESID 252 (D): CB 42.700 42.700 40.885 1.815 RESID 254 (S): HA 4.280 4.280 4.606 -0.326 RESID 254 (S): CA 57.590 57.590 58.741 -1.151 RESID 254 (S): CB 63.810 63.810 63.936 -0.126 RESID 255 (A): HA 4.000 4.000 4.057 -0.057 RESID 255 (A): CA 55.220 55.220 55.098 0.122 RESID 255 (A): CB 18.000 18.000 18.718 -0.718 RESID 256 (E): N 118.420 118.420 118.166 0.254 RESID 256 (E): HA 3.960 3.960 4.007 -0.047 RESID 256 (E): C 179.050 179.050 179.074 -0.024 RESID 256 (E): CA 59.690 59.690 60.245 -0.555 RESID 256 (E): CB 28.920 28.920 28.899 0.021 RESID 256 (E): H 8.770 8.770 8.857 -0.087 RESID 257 (T): N 119.340 119.340 117.214 2.126 RESID 257 (T): HA 3.900 3.900 3.929 -0.029 RESID 257 (T): C 175.990 175.990 176.576 -0.586 RESID 257 (T): CA 65.720 65.720 66.214 -0.494 RESID 257 (T): CB 67.970 67.970 68.492 -0.522 RESID 257 (T): H 7.980 7.980 7.492 0.488 RESID 258 (L): N 122.650 122.650 121.256 1.394 RESID 258 (L): HA 3.790 3.790 3.838 -0.048 RESID 258 (L): CA 58.310 58.310 58.146 0.164 RESID 258 (L): CB 41.480 41.480 41.239 0.241 RESID 258 (L): H 8.270 8.270 7.466 0.804 RESID 259 (Q): N 119.290 119.290 118.587 0.703 RESID 259 (Q): HA 3.920 3.920 3.831 0.089 RESID 259 (Q): C 177.610 177.610 178.048 -0.438 RESID 259 (Q): CA 58.590 58.590 59.074 -0.484 RESID 259 (Q): CB 27.590 27.590 28.700 -1.110 RESID 259 (Q): H 8.080 8.080 7.832 0.248 RESID 260 (A): N 122.190 122.190 122.036 0.154 RESID 260 (A): HA 3.960 3.960 3.985 -0.025 RESID 260 (A): C 180.380 180.380 179.847 0.533 RESID 260 (A): CA 54.920 54.920 55.207 -0.287 RESID 260 (A): CB 18.150 18.150 18.176 -0.026 RESID 260 (A): H 7.850 7.850 7.898 -0.048 RESID 261 (R): N 116.960 116.960 118.348 -1.388 RESID 261 (R): HA 3.840 3.840 4.046 -0.206 RESID 261 (R): C 179.040 179.040 179.222 -0.182 RESID 261 (R): CA 60.420 60.420 59.535 0.885 RESID 261 (R): CB 29.720 29.720 30.125 -0.405 RESID 261 (R): H 8.160 8.160 7.935 0.225 RESID 262 (R): N 120.630 120.630 118.749 1.881 RESID 262 (R): HA 3.950 3.950 4.056 -0.106 RESID 262 (R): C 179.880 179.880 179.647 0.233 RESID 262 (R): CA 59.210 59.210 59.260 -0.050 RESID 262 (R): CB 29.950 29.950 29.901 0.049 RESID 262 (R): H 7.950 7.950 7.919 0.031 RESID 263 (E): N 119.350 119.350 119.879 -0.529 RESID 263 (E): HA 3.920 3.920 4.017 -0.097 RESID 263 (E): C 178.200 178.200 178.403 -0.203 RESID 263 (E): CA 58.360 58.360 58.862 -0.502 RESID 263 (E): CB 29.510 29.510 29.029 0.481 RESID 263 (E): H 8.030 8.030 7.903 0.127 RESID 264 (W): N 115.540 115.540 118.902 -3.362 RESID 264 (W): HA 4.890 4.890 4.698 0.192 RESID 264 (W): C 177.050 177.050 177.792 -0.742 RESID 264 (W): CA 57.260 57.260 57.700 -0.440 RESID 264 (W): CB 31.870 31.870 29.583 2.287 RESID 264 (W): H 7.450 7.450 8.039 -0.589 RESID 265 (G): N 107.210 107.210 108.265 -1.055 RESID 265 (G): C 172.760 172.760 173.356 -0.596 RESID 265 (G): CA 49.140 49.140 48.184 0.956 RESID 265 (G): H 7.900 7.900 7.966 -0.066 RESID 266 (P): HA 4.260 4.260 4.217 0.043 RESID 266 (P): CA 65.730 65.730 65.896 -0.166 RESID 266 (P): CB 32.060 32.060 31.362 0.698 RESID 267 (I): N 117.340 117.340 117.318 0.022 RESID 267 (I): HA 3.380 3.380 3.662 -0.282 RESID 267 (I): C 176.360 176.360 177.942 -1.582 RESID 267 (I): CA 65.110 65.110 65.033 0.077 RESID 267 (I): CB 38.850 38.850 37.991 0.859 RESID 267 (I): H 7.610 7.610 7.759 -0.149 RESID 268 (F): N 120.580 120.580 119.645 0.935 RESID 268 (F): HA 3.420 3.420 3.955 -0.535 RESID 268 (F): C 176.540 176.540 177.240 -0.700 RESID 268 (F): CA 62.420 62.420 62.202 0.218 RESID 268 (F): CB 39.860 39.860 39.277 0.583 RESID 268 (F): H 8.980 8.980 8.353 0.627 RESID 269 (N): N 115.760 115.760 118.625 -2.865 RESID 269 (N): HA 4.300 4.300 4.448 -0.148 RESID 269 (N): C 177.910 177.910 177.813 0.097 RESID 269 (N): CA 56.450 56.450 56.877 -0.427 RESID 269 (N): CB 37.830 37.830 38.903 -1.073 RESID 269 (N): H 8.610 8.610 8.050 0.560 RESID 270 (I): N 121.250 121.250 120.528 0.722 RESID 270 (I): HA 3.700 3.700 3.670 0.030 RESID 270 (I): C 177.420 177.420 178.195 -0.775 RESID 270 (I): CA 64.800 64.800 65.282 -0.482 RESID 270 (I): CB 38.770 38.770 37.859 0.911 RESID 270 (I): H 7.270 7.270 7.829 -0.559 RESID 271 (L): N 116.960 116.960 119.337 -2.377 RESID 271 (L): HA 3.600 3.600 3.489 0.111 RESID 271 (L): C 178.810 178.810 178.605 0.205 RESID 271 (L): CA 57.030 57.030 57.869 -0.839 RESID 271 (L): CB 41.110 41.110 40.907 0.203 RESID 271 (L): H 7.720 7.720 7.702 0.018 RESID 272 (K): N 120.260 120.260 119.832 0.428 RESID 272 (K): HA 3.730 3.730 3.765 -0.035 RESID 272 (K): C 180.550 180.550 179.168 1.382 RESID 272 (K): CA 58.460 58.460 59.746 -1.286 RESID 272 (K): CB 32.090 32.090 32.006 0.084 RESID 272 (K): H 8.610 8.610 7.709 0.901 RESID 273 (E): N 120.800 120.800 119.755 1.045 RESID 273 (E): HA 3.980 3.980 4.079 -0.099 RESID 273 (E): C 177.290 177.290 178.595 -1.305 RESID 273 (E): CA 58.640 58.640 58.909 -0.269 RESID 273 (E): CB 29.340 29.340 29.651 -0.311 RESID 273 (E): H 7.810 7.810 7.773 0.037 RESID 274 (K): N 114.830 114.830 116.220 -1.390 RESID 274 (K): HA 4.330 4.330 4.432 -0.102 RESID 274 (K): C 174.790 174.790 175.646 -0.856 RESID 274 (K): CA 53.880 53.880 55.416 -1.536 RESID 274 (K): CB 30.630 30.630 31.807 -1.177 RESID 274 (K): H 7.330 7.330 7.575 -0.245 RESID 275 (N): N 111.200 111.200 114.596 -3.396 RESID 275 (N): HA 4.670 4.670 4.398 0.272 RESID 275 (N): C 175.200 175.200 175.246 -0.046 RESID 275 (N): CA 54.950 54.950 54.371 0.579 RESID 275 (N): CB 36.180 36.180 36.639 -0.459 RESID 275 (N): H 7.540 7.540 8.064 -0.524 RESID 276 (F): N 114.500 114.500 115.961 -1.461 RESID 276 (F): HA 4.380 4.380 4.524 -0.144 RESID 276 (F): C 173.570 173.570 176.144 -2.574 RESID 276 (F): CA 59.210 59.210 58.982 0.228 RESID 276 (F): CB 39.000 39.000 39.969 -0.969 RESID 276 (F): H 8.180 8.180 8.240 -0.060 RESID 277 (Q): N 112.830 112.830 115.087 -2.257 RESID 277 (Q): HA 3.840 3.840 4.015 -0.175 RESID 277 (Q): C 171.830 171.830 173.362 -1.532 RESID 277 (Q): CA 55.610 55.610 54.905 0.705 RESID 277 (Q): CB 26.720 26.720 27.155 -0.435 RESID 277 (Q): H 8.530 8.530 8.428 0.102 RESID 278 (P): HA 5.360 5.360 4.765 0.595 RESID 278 (P): CA 61.730 61.730 62.832 -1.102 RESID 278 (P): CB 33.230 33.230 32.278 0.952 RESID 279 (R): N 118.070 118.070 122.838 -4.768 RESID 279 (R): HA 4.640 4.640 5.041 -0.401 RESID 279 (R): C 174.520 174.520 174.943 -0.423 RESID 279 (R): CA 55.320 55.320 55.113 0.207 RESID 279 (R): CB 34.640 34.640 35.031 -0.391 RESID 279 (R): H 8.750 8.750 8.741 0.009 RESID 280 (I): N 123.850 123.850 121.809 2.041 RESID 280 (I): HA 4.950 4.950 5.086 -0.136 RESID 280 (I): C 175.550 175.550 175.911 -0.361 RESID 280 (I): CA 58.940 58.940 58.985 -0.045 RESID 280 (I): CB 38.190 38.190 39.223 -1.033 RESID 280 (I): H 8.650 8.650 8.488 0.162 RESID 281 (S): N 122.920 122.920 120.369 2.551 RESID 281 (S): HA 4.720 4.720 4.837 -0.117 RESID 281 (S): C 172.570 172.570 173.080 -0.510 RESID 281 (S): CA 56.560 56.560 56.404 0.156 RESID 281 (S): CB 65.420 65.420 65.934 -0.514 RESID 281 (S): H 9.020 9.020 8.310 0.710 RESID 282 (Y): N 122.550 122.550 126.614 -4.064 RESID 282 (Y): HA 4.400 4.400 4.349 0.051 RESID 282 (Y): CA 56.580 56.580 57.318 -0.737 RESID 282 (Y): CB 38.910 38.910 38.635 0.276 RESID 282 (Y): H 8.570 8.570 8.847 -0.277 RESID 283 (P): HA 3.340 3.340 3.092 0.248 RESID 283 (P): CA 64.280 64.280 63.935 0.344 RESID 283 (P): CB 32.320 32.320 31.770 0.550 RESID 284 (A): N 124.960 124.960 116.152 8.808 RESID 284 (A): HA 4.180 4.180 4.416 -0.236 RESID 284 (A): C 175.250 175.250 175.584 -0.334 RESID 284 (A): CA 51.420 51.420 51.471 -0.051 RESID 284 (A): CB 19.180 19.180 19.053 0.127 RESID 284 (A): H 8.100 8.100 7.780 0.320 RESID 285 (K): N 121.790 121.790 119.518 2.272 RESID 285 (K): HA 4.690 4.690 4.261 0.429 RESID 285 (K): C 175.310 175.310 174.793 0.517 RESID 285 (K): CA 55.780 55.780 55.878 -0.098 RESID 285 (K): CB 34.010 34.010 34.226 -0.216 RESID 285 (K): H 8.730 8.730 7.810 0.920 RESID 286 (L): N 126.910 126.910 125.577 1.333 RESID 286 (L): HA 4.580 4.580 4.484 0.096 RESID 286 (L): C 174.700 174.700 174.420 0.280 RESID 286 (L): CA 53.480 53.480 53.418 0.062 RESID 286 (L): CB 42.570 42.570 44.498 -1.927 RESID 286 (L): H 8.050 8.050 7.991 0.059 RESID 287 (S): N 120.460 120.460 120.331 0.129 RESID 287 (S): HA 5.560 5.560 5.034 0.526 RESID 287 (S): C 173.680 173.680 172.859 0.821 RESID 287 (S): CA 55.410 55.410 56.292 -0.882 RESID 287 (S): CB 67.210 67.210 65.381 1.829 RESID 287 (S): H 9.060 9.060 8.415 0.645 RESID 288 (F): N 111.780 111.780 117.000 -5.220 RESID 288 (F): HA 4.530 4.530 5.139 -0.609 RESID 288 (F): C 171.680 171.680 172.929 -1.249 RESID 288 (F): CA 56.800 56.800 56.359 0.441 RESID 288 (F): CB 38.220 38.220 40.999 -2.779 RESID 288 (F): H 7.750 7.750 7.805 -0.055 RESID 289 (I): N 119.320 119.320 120.603 -1.283 RESID 289 (I): HA 4.360 4.360 4.659 -0.299 RESID 289 (I): C 175.550 175.550 175.226 0.324 RESID 289 (I): CA 60.320 60.320 60.870 -0.550 RESID 289 (I): CB 38.140 38.140 39.295 -1.155 RESID 289 (I): H 8.550 8.550 8.251 0.299 RESID 290 (S): N 121.440 121.440 121.360 0.080 RESID 290 (S): HA 4.760 4.760 4.813 -0.053 RESID 290 (S): C 174.610 174.610 173.992 0.618 RESID 290 (S): CA 57.140 57.140 56.869 0.271 RESID 290 (S): CB 64.890 64.890 66.128 -1.238 RESID 290 (S): H 8.730 8.730 8.595 0.135 RESID 291 (E): N 126.070 126.070 124.048 2.022 RESID 291 (E): HA 3.790 3.790 3.951 -0.161 RESID 291 (E): C 176.830 176.830 176.248 0.582 RESID 291 (E): CA 57.190 57.190 56.954 0.236 RESID 291 (E): CB 26.810 26.810 29.242 -2.432 RESID 291 (E): H 9.370 9.370 9.152 0.218 RESID 292 (G): N 128.350 128.350 103.293 25.057 RESID 292 (G): CA 45.340 45.340 44.904 0.437 RESID 292 (G): H 8.380 8.380 8.035 0.345 RESID 293 (E): N 119.970 119.970 120.823 -0.853 RESID 293 (E): HA 4.580 4.580 4.750 -0.170 RESID 293 (E): C 173.900 173.900 175.256 -1.356 RESID 293 (E): CA 53.980 53.980 54.343 -0.363 RESID 293 (E): CB 33.360 33.360 32.249 1.111 RESID 293 (E): H 7.670 7.670 8.219 -0.549 RESID 294 (I): N 122.950 122.950 122.127 0.823 RESID 294 (I): HA 3.830 3.830 4.395 -0.565 RESID 294 (I): C 174.750 174.750 176.209 -1.459 RESID 294 (I): CA 61.490 61.490 61.144 0.346 RESID 294 (I): CB 37.700 37.700 38.677 -0.977 RESID 294 (I): H 8.330 8.330 8.515 -0.185 RESID 295 (K): N 127.810 127.810 126.798 1.012 RESID 295 (K): HA 4.090 4.090 4.508 -0.418 RESID 295 (K): C 173.440 173.440 174.051 -0.611 RESID 295 (K): CA 52.560 52.560 54.254 -1.694 RESID 295 (K): CB 34.220 34.220 35.262 -1.042 RESID 295 (K): H 8.050 8.050 8.015 0.035 RESID 296 (Y): N 116.060 116.060 119.708 -3.648 RESID 296 (Y): HA 4.570 4.570 4.752 -0.182 RESID 296 (Y): C 175.320 175.320 175.125 0.195 RESID 296 (Y): CA 56.590 56.590 56.737 -0.147 RESID 296 (Y): CB 41.950 41.950 41.468 0.482 RESID 296 (Y): H 7.500 7.500 7.985 -0.485 RESID 297 (F): N 117.800 117.800 119.616 -1.816 RESID 297 (F): HA 4.600 4.600 4.851 -0.251 RESID 297 (F): C 175.140 175.140 174.989 0.151 RESID 297 (F): CA 57.200 57.200 57.031 0.169 RESID 297 (F): CB 41.890 41.890 41.828 0.062 RESID 297 (F): H 9.210 9.210 8.592 0.618 RESID 298 (I): N 120.690 120.690 120.931 -0.241 RESID 298 (I): HA 4.230 4.230 4.173 0.057 RESID 298 (I): C 174.580 174.580 175.680 -1.100 RESID 298 (I): CA 62.530 62.530 63.127 -0.597 RESID 298 (I): CB 38.650 38.650 39.100 -0.450 RESID 298 (I): H 8.070 8.070 8.377 -0.307 RESID 299 (D): N 114.350 114.350 119.157 -4.807 RESID 299 (D): HA 4.580 4.580 5.019 -0.439 RESID 299 (D): C 175.880 175.880 176.870 -0.990 RESID 299 (D): CA 52.640 52.640 52.898 -0.258 RESID 299 (D): CB 42.550 42.550 43.406 -0.856 RESID 299 (D): H 7.600 7.600 7.815 -0.215 RESID 300 (K): N 118.010 118.010 123.124 -5.114 RESID 300 (K): HA 3.800 3.800 3.860 -0.060 RESID 300 (K): C 178.380 178.380 178.582 -0.202 RESID 300 (K): CA 60.200 60.200 60.261 -0.062 RESID 300 (K): CB 32.770 32.770 32.152 0.618 RESID 300 (K): H 8.440 8.440 8.619 -0.179 RESID 301 (Q): N 121.140 121.140 118.120 3.020 RESID 301 (Q): HA 3.750 3.750 4.063 -0.313 RESID 301 (Q): C 177.530 177.530 178.324 -0.794 RESID 301 (Q): CA 59.010 59.010 58.929 0.081 RESID 301 (Q): CB 27.190 27.190 27.808 -0.618 RESID 301 (Q): H 8.310 8.310 8.820 -0.510 RESID 302 (M): N 118.760 118.760 118.830 -0.070 RESID 302 (M): HA 4.360 4.360 4.237 0.123 RESID 302 (M): C 179.810 179.810 178.654 1.156 RESID 302 (M): CA 59.070 59.070 59.100 -0.030 RESID 302 (M): CB 33.320 33.320 32.649 0.671 RESID 302 (M): H 8.570 8.570 7.781 0.789 RESID 303 (L): N 120.450 120.450 120.164 0.286 RESID 303 (L): HA 4.020 4.020 3.502 0.518 RESID 303 (L): CA 57.170 57.170 57.982 -0.812 RESID 303 (L): CB 41.060 41.060 41.463 -0.403 RESID 303 (L): H 7.450 7.450 7.533 -0.083 RESID 304 (R): N 121.480 121.480 119.777 1.703 RESID 304 (R): HA 3.770 3.770 3.968 -0.198 RESID 304 (R): C 178.660 178.660 178.116 0.544 RESID 304 (R): CA 60.550 60.550 59.166 1.384 RESID 304 (R): CB 30.120 30.120 29.540 0.580 RESID 304 (R): H 8.800 8.800 7.827 0.973 RESID 305 (D): N 118.130 118.130 119.497 -1.367 RESID 305 (D): HA 4.280 4.280 4.382 -0.102 RESID 305 (D): C 178.250 178.250 179.032 -0.782 RESID 305 (D): CA 57.360 57.360 57.404 -0.044 RESID 305 (D): CB 40.250 40.250 40.468 -0.218 RESID 305 (D): H 8.250 8.250 7.927 0.323 RESID 306 (F): N 121.250 121.250 121.443 -0.193 RESID 306 (F): HA 4.330 4.330 4.354 -0.024 RESID 306 (F): CA 60.980 60.980 61.132 -0.152 RESID 306 (F): CB 41.100 41.100 39.705 1.395 RESID 306 (F): H 7.680 7.680 8.043 -0.363 RESID 307 (V): N 110.960 110.960 117.235 -6.275 RESID 307 (V): HA 3.750 3.750 3.534 0.216 RESID 307 (V): C 176.940 176.940 177.890 -0.950 RESID 307 (V): CA 63.940 63.940 65.947 -2.007 RESID 307 (V): CB 31.170 31.170 30.450 0.720 RESID 307 (V): H 8.370 8.370 8.283 0.087 RESID 308 (T): N 114.140 114.140 112.980 1.160 RESID 308 (T): HA 3.670 3.670 4.069 -0.399 RESID 308 (T): C 175.240 175.240 175.938 -0.698 RESID 308 (T): CA 66.450 66.450 64.969 1.481 RESID 308 (T): CB 69.140 69.140 68.672 0.468 RESID 308 (T): H 7.520 7.520 7.929 -0.409 RESID 309 (T): N 106.190 106.190 111.665 -5.475 RESID 309 (T): HA 4.380 4.380 4.427 -0.047 RESID 309 (T): CA 60.830 60.830 61.349 -0.519 RESID 309 (T): CB 68.580 68.580 69.614 -1.034 RESID 309 (T): H 6.740 6.740 7.588 -0.848 RESID 310 (R): N 123.090 123.090 121.774 1.316 RESID 310 (R): HA 4.730 4.730 4.765 -0.035 RESID 310 (R): C 173.670 173.670 174.153 -0.483 RESID 310 (R): CA 53.070 53.070 53.980 -0.910 RESID 310 (R): CB 31.480 31.480 31.553 -0.073 RESID 310 (R): H 7.290 7.290 7.979 -0.689 RESID 311 (P): HA 4.010 4.010 4.186 -0.176 RESID 311 (P): CA 65.900 65.900 65.743 0.158 RESID 311 (P): CB 32.260 32.260 31.813 0.447 RESID 312 (A): HA 3.950 3.950 4.091 -0.141 RESID 312 (A): CA 55.080 55.080 54.967 0.113 RESID 312 (A): CB 17.890 17.890 18.346 -0.456 RESID 313 (L): N 119.020 119.020 119.671 -0.651 RESID 313 (L): HA 3.960 3.960 4.019 -0.059 RESID 313 (L): C 178.170 178.170 178.262 -0.092 RESID 313 (L): CA 56.670 56.670 57.570 -0.900 RESID 313 (L): CB 42.860 42.860 41.874 0.986 RESID 313 (L): H 7.290 7.290 7.988 -0.698 RESID 314 (K): N 120.940 120.940 120.035 0.905 RESID 314 (K): HA 3.350 3.350 3.807 -0.457 RESID 314 (K): C 177.990 177.990 178.515 -0.525 RESID 314 (K): CA 60.450 60.450 60.264 0.186 RESID 314 (K): CB 31.270 31.270 32.216 -0.946 RESID 314 (K): H 8.420 8.420 7.533 0.887 RESID 315 (E): N 115.500 115.500 119.174 -3.674 RESID 315 (E): HA 3.880 3.880 4.012 -0.132 RESID 315 (E): C 178.490 178.490 179.105 -0.615 RESID 315 (E): CA 58.770 58.770 59.175 -0.405 RESID 315 (E): CB 29.200 29.200 29.651 -0.451 RESID 315 (E): H 7.770 7.770 7.706 0.064 RESID 316 (L): N 116.930 116.930 119.801 -2.871 RESID 316 (L): HA 4.060 4.060 4.043 0.017 RESID 316 (L): C 179.160 179.160 178.814 0.346 RESID 316 (L): CA 56.930 56.930 57.716 -0.786 RESID 316 (L): CB 43.100 43.100 42.322 0.778 RESID 316 (L): H 7.140 7.140 7.526 -0.386 RESID 317 (L): N 113.750 113.750 116.343 -2.593 RESID 317 (L): HA 4.330 4.330 4.169 0.161 RESID 317 (L): C 176.930 176.930 178.033 -1.103 RESID 317 (L): CA 54.360 54.360 55.588 -1.228 RESID 317 (L): CB 43.060 43.060 41.471 1.589 RESID 317 (L): H 7.600 7.600 7.860 -0.260 RESID 318 (K): N 119.880 119.880 121.144 -1.264 RESID 318 (K): HA 3.790 3.790 3.805 -0.015 RESID 318 (K): C 177.570 177.570 177.945 -0.375 RESID 318 (K): CA 60.640 60.640 60.263 0.377 RESID 318 (K): CB 31.770 31.770 32.242 -0.472 RESID 318 (K): H 7.750 7.750 8.135 -0.385 RESID 319 (E): N 118.990 118.990 116.605 2.385 RESID 319 (E): HA 4.110 4.110 4.151 -0.041 RESID 319 (E): C 179.240 179.240 177.953 1.287 RESID 319 (E): CA 58.860 58.860 58.347 0.513 RESID 319 (E): CB 28.880 28.880 29.115 -0.235 RESID 319 (E): H 8.110 8.110 8.543 -0.433 RESID 320 (A): N 122.960 122.960 121.352 1.608 RESID 320 (A): HA 4.080 4.080 4.183 -0.103 RESID 320 (A): C 178.910 178.910 179.487 -0.577 RESID 320 (A): CA 53.900 53.900 54.293 -0.393 RESID 320 (A): CB 18.470 18.470 18.736 -0.267 RESID 320 (A): H 8.080 8.080 7.448 0.632 RESID 321 (L): N 115.230 115.230 115.781 -0.551 RESID 321 (L): HA 4.220 4.220 4.111 0.109 RESID 321 (L): C 175.960 175.960 176.866 -0.906 RESID 321 (L): CA 54.110 54.110 55.363 -1.253 RESID 321 (L): CB 42.890 42.890 42.519 0.371 RESID 321 (L): H 7.950 7.950 7.924 0.026 RESID 322 (N): N 118.980 118.980 116.158 2.822 RESID 322 (N): HA 4.450 4.450 4.351 0.099 RESID 322 (N): CA 53.940 53.940 53.759 0.181 RESID 322 (N): CB 37.720 37.720 37.268 0.452 RESID 322 (N): H 7.790 7.790 7.614 0.176 RESID 323 (M): CA 56.300 56.300 56.488 -0.188 RESID 323 (M): CB 32.660 32.660 32.109 0.550 RESID 324 (E): N 120.680 120.680 124.200 -3.520 RESID 324 (E): HA 4.110 4.110 4.667 -0.557 RESID 324 (E): CA 56.550 56.550 55.709 0.841 RESID 324 (E): CB 29.550 29.550 31.596 -2.046 RESID 324 (E): H 8.420 8.420 8.679 -0.259 RESID 325 (R): CA 55.770 55.770 56.066 -0.296 RESID 325 (R): CB 30.930 30.930 30.680 0.250 RESID 326 (N): N 124.770 124.770 117.874 6.896 RESID 326 (N): CA 54.590 54.590 53.629 0.961 RESID 326 (N): H 7.990 7.990 8.113 -0.123 RESID 327 (N): HA 4.580 4.580 4.673 -0.093 RESID 327 (N): CA 53.390 53.390 52.882 0.508 RESID 327 (N): CB 38.720 38.720 38.641 0.079 RESID 328 (R): N 125.770 125.770 124.398 1.372 RESID 328 (R): HA 4.010 4.010 4.385 -0.375 RESID 328 (R): CA 57.290 57.290 54.904 2.386 RESID 328 (R): CB 31.260 31.260 31.760 -0.500 RESID 328 (R): H 7.780 7.780 8.437 -0.657 N HA C CA CB H RESID 157 (N): ----- -0.686 0.745 1.410 -1.482 ----- RESID 158 (L): -2.212 -0.169 ----- 0.592 -2.494 -0.326 RESID 159 (R): ----- 0.583 -0.216 -0.901 1.521 ----- RESID 160 (L): -4.650 0.269 2.104 -1.171 -1.624 0.993 RESID 161 (I): 1.526 -0.250 0.244 0.980 0.752 0.761 RESID 162 (G): 1.500 ----- 1.097 -0.000 ----- 0.149 RESID 163 (V): 4.485 -0.551 ----- 0.871 -1.148 0.581 RESID 164 (P): ----- -0.383 ----- 0.714 0.167 ----- RESID 165 (E): 1.967 -0.310 -0.443 0.578 -1.462 0.072 RESID 166 (S): 2.246 -0.210 ----- 0.148 0.027 0.087 RESID 167 (D): ----- -0.253 ----- -0.237 -0.058 ----- RESID 168 (V): -0.738 -0.215 -0.718 0.050 0.625 0.255 RESID 169 (E): 2.426 -0.215 -1.492 0.002 1.077 0.219 RESID 170 (N): -1.259 -0.039 ----- -0.725 -1.157 -0.716 RESID 171 (G): ----- ----- ----- 0.116 ----- ----- RESID 172 (T): -0.921 0.056 -0.784 -1.695 0.261 -0.011 RESID 173 (K): -0.113 -0.092 0.165 -0.946 -0.025 0.139 RESID 174 (L): 1.159 -0.077 -0.641 0.238 0.715 0.282 RESID 175 (E): 1.150 -0.218 -0.311 0.520 -0.298 0.514 RESID 176 (N): 0.389 -0.084 -0.602 -0.503 -0.557 0.045 RESID 177 (T): 1.738 -0.030 -0.802 0.244 -0.637 0.233 RESID 178 (L): -0.234 -0.089 ----- -0.684 -1.214 0.066 RESID 179 (Q): -0.324 0.052 0.293 -0.455 -1.346 0.093 RESID 180 (D): 1.319 -0.099 0.414 -0.212 -0.884 0.487 RESID 181 (I): 0.680 -0.253 0.945 0.331 0.162 0.494 RESID 182 (I): 2.888 -0.050 -1.014 0.591 0.061 0.743 RESID 183 (Q): 0.213 -0.318 -1.007 0.111 -0.428 0.709 RESID 184 (E): -2.075 -0.187 -0.934 -0.670 0.067 0.050 RESID 185 (N): -2.385 -0.227 -1.628 1.153 1.601 -0.511 RESID 186 (F): -1.759 0.459 ----- -1.452 0.863 0.518 RESID 187 (P): ----- -0.102 ----- -0.729 -0.597 ----- RESID 188 (N): ----- -0.011 ----- -0.981 -0.487 ----- RESID 189 (L): 0.643 -0.205 -0.700 -0.865 -0.126 0.092 RESID 190 (A): -1.200 0.031 -0.810 -1.174 0.347 -0.014 RESID 191 (R): -1.960 0.042 -1.975 -1.142 0.047 -0.314 RESID 192 (Q): -1.352 -0.005 -1.163 -1.011 0.164 0.024 RESID 193 (A): -0.140 0.144 ----- -0.170 2.110 -0.027 RESID 194 (N): ----- -0.184 ----- 0.389 -0.542 ----- RESID 195 (V): -1.209 -0.358 -0.362 0.499 0.369 0.497 RESID 196 (Q): -3.138 -0.212 0.532 0.513 0.322 -0.523 RESID 197 (I): -2.003 -0.232 -0.362 -0.051 0.426 0.041 RESID 198 (Q): -0.224 -0.115 -0.468 -0.185 -0.572 0.583 RESID 199 (E): -0.502 -0.141 -1.070 -0.454 -0.299 -0.117 RESID 200 (I): -0.229 0.230 -2.071 -0.580 0.006 -0.070 RESID 201 (Q): -3.412 -0.181 1.178 0.860 -1.067 -0.137 RESID 202 (R): -0.262 0.199 -0.246 -0.127 -1.124 0.134 RESID 203 (T): -4.106 -0.368 ----- -1.891 -0.186 -0.386 RESID 204 (P): ----- 0.109 ----- 0.342 1.275 ----- RESID 205 (Q): ----- -0.063 ----- -1.603 0.240 ----- RESID 206 (R): 1.167 0.095 ----- -1.304 0.892 -0.601 RESID 207 (Y): ----- -0.052 ----- -1.813 0.600 ----- RESID 210 (R): ----- ----- ----- 1.522 -0.689 ----- RESID 211 (R): ----- ----- ----- 0.175 -1.457 ----- RESID 212 (A): ----- -0.191 ----- 0.552 0.400 ----- RESID 213 (T): -2.023 0.078 ----- -1.532 0.060 -0.221 RESID 214 (P): ----- -0.053 ----- -0.235 -0.019 ----- RESID 215 (R): 2.401 -0.362 1.942 1.362 -0.718 0.591 RESID 216 (H): 4.984 -0.028 ----- -0.050 -0.019 1.094 RESID 217 (I): -1.194 0.026 ----- -1.189 1.626 -0.001 RESID 218 (I): -2.400 0.050 0.166 0.177 0.589 0.480 RESID 219 (V): -1.010 -0.126 -1.107 -0.421 1.277 0.192 RESID 220 (R): -1.221 -0.218 1.112 0.033 -0.040 0.082 RESID 221 (F): 0.784 0.080 -0.400 0.049 0.112 0.753 RESID 222 (T): -1.027 -0.292 -0.348 0.350 -1.013 -0.141 RESID 223 (K): -3.423 0.091 ----- -0.862 0.855 -0.126 RESID 224 (V): ----- 0.184 ----- -1.127 -0.497 ----- RESID 225 (E): -0.022 0.146 0.252 -0.264 -0.745 0.818 RESID 226 (M): -1.007 -0.138 -0.810 -0.529 -0.845 0.114 RESID 227 (K): 0.214 0.044 -0.990 -0.130 -0.799 -0.508 RESID 228 (E): -2.320 -0.109 0.812 -0.521 -0.557 -0.078 RESID 229 (K): -0.505 -0.148 0.822 0.522 0.350 0.344 RESID 230 (M): -0.465 -0.219 -1.089 -0.237 -0.733 0.261 RESID 231 (L): -0.510 -0.017 0.331 -0.255 0.063 0.138 RESID 232 (R): 0.919 -0.046 -0.278 -0.244 -0.130 0.299 RESID 233 (A): 0.204 -0.090 1.058 -0.206 -0.692 -0.180 RESID 234 (A): -1.009 -0.310 0.846 0.217 0.600 0.379 RESID 235 (R): 1.289 -0.023 0.115 -0.235 -0.769 0.290 RESID 236 (E): 0.579 -0.232 -0.725 0.126 -0.123 0.254 RESID 237 (K): 0.288 0.102 0.445 0.167 0.487 -0.287 RESID 238 (G): 0.037 ----- -0.784 0.481 ----- -0.177 RESID 239 (R): 0.947 -0.193 -0.165 0.224 -0.569 -0.370 RESID 240 (V): -0.270 -0.437 0.379 0.181 -0.087 0.211 RESID 241 (T): -2.825 -0.046 0.407 -0.261 0.818 0.401 RESID 242 (L): -5.950 -0.206 ----- 0.104 0.028 -0.017 RESID 243 (K): ----- -0.145 ----- -1.317 -1.204 2.409 RESID 244 (G): 26.094 ----- -1.295 -0.082 ----- 0.738 RESID 245 (K): 1.057 -0.151 ----- -0.307 -0.636 -0.052 RESID 246 (P): ----- 0.008 ----- 0.758 0.409 ----- RESID 247 (I): 0.957 -0.026 -0.318 0.293 -0.071 0.211 RESID 248 (R): -1.805 -0.146 -0.754 0.129 0.273 0.176 RESID 249 (L): 0.380 -0.076 -1.208 -0.143 -0.245 0.006 RESID 250 (T): -0.322 -0.136 -0.187 -1.521 -0.256 0.223 RESID 251 (V): 1.240 -0.009 0.558 0.589 -1.253 -0.002 RESID 252 (D): ----- -0.559 ----- 1.596 1.815 ----- RESID 254 (S): ----- -0.326 ----- -1.151 -0.126 ----- RESID 255 (A): ----- -0.057 ----- 0.122 -0.718 ----- RESID 256 (E): 0.254 -0.047 -0.024 -0.555 0.021 -0.087 RESID 257 (T): 2.126 -0.029 -0.586 -0.494 -0.522 0.488 RESID 258 (L): 1.394 -0.048 ----- 0.164 0.241 0.804 RESID 259 (Q): 0.703 0.089 -0.438 -0.484 -1.110 0.248 RESID 260 (A): 0.154 -0.025 0.533 -0.287 -0.026 -0.048 RESID 261 (R): -1.388 -0.206 -0.182 0.885 -0.405 0.225 RESID 262 (R): 1.881 -0.106 0.233 -0.050 0.049 0.031 RESID 263 (E): -0.529 -0.097 -0.203 -0.502 0.481 0.127 RESID 264 (W): -3.362 0.192 -0.742 -0.440 2.287 -0.589 RESID 265 (G): -1.055 ----- -0.596 0.956 ----- -0.066 RESID 266 (P): ----- 0.043 ----- -0.166 0.698 ----- RESID 267 (I): 0.022 -0.282 -1.582 0.077 0.859 -0.149 RESID 268 (F): 0.935 -0.535 -0.700 0.218 0.583 0.627 RESID 269 (N): -2.865 -0.148 0.097 -0.427 -1.073 0.560 RESID 270 (I): 0.722 0.030 -0.775 -0.482 0.911 -0.559 RESID 271 (L): -2.377 0.111 0.205 -0.839 0.203 0.018 RESID 272 (K): 0.428 -0.035 1.382 -1.286 0.084 0.901 RESID 273 (E): 1.045 -0.099 -1.305 -0.269 -0.311 0.037 RESID 274 (K): -1.390 -0.102 -0.856 -1.536 -1.177 -0.245 RESID 275 (N): -3.396 0.272 -0.046 0.579 -0.459 -0.524 RESID 276 (F): -1.461 -0.144 -2.574 0.228 -0.969 -0.060 RESID 277 (Q): -2.257 -0.175 -1.532 0.705 -0.435 0.102 RESID 278 (P): ----- 0.595 ----- -1.102 0.952 ----- RESID 279 (R): -4.768 -0.401 -0.423 0.207 -0.391 0.009 RESID 280 (I): 2.041 -0.136 -0.361 -0.045 -1.033 0.162 RESID 281 (S): 2.551 -0.117 -0.510 0.156 -0.514 0.710 RESID 282 (Y): -4.064 0.051 ----- -0.737 0.276 -0.277 RESID 283 (P): ----- 0.248 ----- 0.344 0.550 ----- RESID 284 (A): 8.808 -0.236 -0.334 -0.051 0.127 0.320 RESID 285 (K): 2.272 0.429 0.517 -0.098 -0.216 0.920 RESID 286 (L): 1.333 0.096 0.280 0.062 -1.927 0.059 RESID 287 (S): 0.129 0.526 0.821 -0.882 1.829 0.645 RESID 288 (F): -5.220 -0.609 -1.249 0.441 -2.779 -0.055 RESID 289 (I): -1.283 -0.299 0.324 -0.550 -1.155 0.299 RESID 290 (S): 0.080 -0.053 0.618 0.271 -1.238 0.135 RESID 291 (E): 2.022 -0.161 0.582 0.236 -2.432 0.218 RESID 292 (G): 25.057 ----- ----- 0.437 ----- 0.345 RESID 293 (E): -0.853 -0.170 -1.356 -0.363 1.111 -0.549 RESID 294 (I): 0.823 -0.565 -1.459 0.346 -0.977 -0.185 RESID 295 (K): 1.012 -0.418 -0.611 -1.694 -1.042 0.035 RESID 296 (Y): -3.648 -0.182 0.195 -0.147 0.482 -0.485 RESID 297 (F): -1.816 -0.251 0.151 0.169 0.062 0.618 RESID 298 (I): -0.241 0.057 -1.100 -0.597 -0.450 -0.307 RESID 299 (D): -4.807 -0.439 -0.990 -0.258 -0.856 -0.215 RESID 300 (K): -5.114 -0.060 -0.202 -0.062 0.618 -0.179 RESID 301 (Q): 3.020 -0.313 -0.794 0.081 -0.618 -0.510 RESID 302 (M): -0.070 0.123 1.156 -0.030 0.671 0.789 RESID 303 (L): 0.286 0.518 ----- -0.812 -0.403 -0.083 RESID 304 (R): 1.703 -0.198 0.544 1.384 0.580 0.973 RESID 305 (D): -1.367 -0.102 -0.782 -0.044 -0.218 0.323 RESID 306 (F): -0.193 -0.024 ----- -0.152 1.395 -0.363 RESID 307 (V): -6.275 0.216 -0.950 -2.007 0.720 0.087 RESID 308 (T): 1.160 -0.399 -0.698 1.481 0.468 -0.409 RESID 309 (T): -5.475 -0.047 ----- -0.519 -1.034 -0.848 RESID 310 (R): 1.316 -0.035 -0.483 -0.910 -0.073 -0.689 RESID 311 (P): ----- -0.176 ----- 0.158 0.447 ----- RESID 312 (A): ----- -0.141 ----- 0.113 -0.456 ----- RESID 313 (L): -0.651 -0.059 -0.092 -0.900 0.986 -0.698 RESID 314 (K): 0.905 -0.457 -0.525 0.186 -0.946 0.887 RESID 315 (E): -3.674 -0.132 -0.615 -0.405 -0.451 0.064 RESID 316 (L): -2.871 0.017 0.346 -0.786 0.778 -0.386 RESID 317 (L): -2.593 0.161 -1.103 -1.228 1.589 -0.260 RESID 318 (K): -1.264 -0.015 -0.375 0.377 -0.472 -0.385 RESID 319 (E): 2.385 -0.041 1.287 0.513 -0.235 -0.433 RESID 320 (A): 1.608 -0.103 -0.577 -0.393 -0.267 0.632 RESID 321 (L): -0.551 0.109 -0.906 -1.253 0.371 0.026 RESID 322 (N): 2.822 0.099 ----- 0.181 0.452 0.176 RESID 323 (M): ----- ----- ----- -0.188 0.550 ----- RESID 324 (E): -3.520 -0.557 ----- 0.841 -2.046 -0.259 RESID 325 (R): ----- ----- ----- -0.296 0.250 ----- RESID 326 (N): 6.896 ----- ----- 0.961 ----- -0.123 RESID 327 (N): ----- -0.093 ----- 0.508 0.079 ----- RESID 328 (R): 1.372 -0.375 ----- 2.386 -0.500 -0.657 DATA CS_STAT_INFO N RMS: 3.850 ppm Count: 140 Average Difference: -0.007 +/- 3.864 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 172 Average Difference: 0.071 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 117 Average Difference: 0.279 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 0.756 ppm Count: 170 Average Difference: 0.144 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 162 Average Difference: 0.110 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 141 Average Difference: -0.109 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 44.871 0.399 RESID 157 (N): HA 5.120 5.120 5.644 -0.524 RESID 157 (N): C 175.250 175.250 174.381 0.869 RESID 157 (N): CA 52.680 52.680 52.665 0.015 RESID 157 (N): CB 40.270 40.270 41.792 -1.522 RESID 158 (L): N 120.760 120.760 123.807 -3.047 RESID 158 (L): HA 4.630 4.630 4.762 -0.132 RESID 158 (L): CA 54.780 54.780 53.652 1.128 RESID 158 (L): CB 44.390 44.390 46.932 -2.542 RESID 158 (L): H 8.760 8.760 9.198 -0.438 RESID 159 (R): HA 5.330 5.330 4.737 0.593 RESID 159 (R): C 174.330 174.330 174.543 -0.213 RESID 159 (R): CA 54.020 54.020 54.962 -0.942 RESID 159 (R): CB 33.450 33.450 31.949 1.501 RESID 160 (L): N 122.550 122.550 127.270 -4.720 RESID 160 (L): HA 5.050 5.050 4.778 0.272 RESID 160 (L): C 176.470 176.470 174.387 2.083 RESID 160 (L): CA 52.990 52.990 54.190 -1.200 RESID 160 (L): CB 43.380 43.380 44.800 -1.420 RESID 160 (L): H 9.360 9.360 8.421 0.939 RESID 161 (I): N 127.980 127.980 126.479 1.501 RESID 161 (I): HA 3.920 3.920 4.154 -0.234 RESID 161 (I): C 175.320 175.320 175.139 0.181 RESID 161 (I): CA 61.620 61.620 60.602 1.018 RESID 161 (I): CB 40.410 40.410 39.747 0.663 RESID 161 (I): H 9.240 9.240 8.485 0.755 RESID 162 (G): N 115.560 115.560 113.842 1.718 RESID 162 (G): C 174.730 174.730 173.712 1.018 RESID 162 (G): CA 44.590 44.590 44.593 -0.003 RESID 162 (G): H 8.920 8.920 8.759 0.161 RESID 163 (V): N 125.950 125.950 121.108 4.842 RESID 163 (V): HA 3.840 3.840 4.390 -0.550 RESID 163 (V): CA 60.420 60.420 59.566 0.854 RESID 163 (V): CB 30.810 30.810 31.950 -1.140 RESID 163 (V): H 8.840 8.840 8.211 0.629 RESID 164 (P): HA 4.050 4.050 4.478 -0.428 RESID 164 (P): CA 63.600 63.600 62.605 0.994 RESID 164 (P): CB 32.150 32.150 32.130 0.020 RESID 165 (E): N 123.600 123.600 120.249 3.351 RESID 165 (E): HA 4.270 4.270 4.542 -0.272 RESID 165 (E): C 176.190 176.190 176.889 -0.699 RESID 165 (E): CA 56.420 56.420 56.107 0.313 RESID 165 (E): CB 29.980 29.980 31.140 -1.160 RESID 165 (E): H 8.650 8.650 8.426 0.224 RESID 166 (S): N 117.060 117.060 117.702 -0.642 RESID 166 (S): HA 4.520 4.520 4.689 -0.169 RESID 166 (S): CA 57.080 57.080 57.760 -0.680 RESID 166 (S): CB 64.540 64.540 64.815 -0.275 RESID 166 (S): H 8.570 8.570 8.785 -0.215 RESID 167 (D): HA 4.240 4.240 4.462 -0.222 RESID 167 (D): CA 55.900 55.900 56.665 -0.765 RESID 167 (D): CB 40.350 40.350 40.684 -0.334 RESID 168 (V): N 114.670 114.670 114.735 -0.065 RESID 168 (V): HA 4.110 4.110 4.258 -0.148 RESID 168 (V): C 175.330 175.330 175.825 -0.495 RESID 168 (V): CA 60.990 60.990 61.084 -0.094 RESID 168 (V): CB 31.920 31.920 31.751 0.169 RESID 168 (V): H 7.670 7.670 7.416 0.254 RESID 169 (E): N 124.450 124.450 120.808 3.642 RESID 169 (E): HA 3.900 3.900 4.102 -0.202 RESID 169 (E): C 174.200 174.200 175.593 -1.393 RESID 169 (E): CA 57.700 57.700 57.557 0.143 RESID 169 (E): CB 31.530 31.530 30.443 1.087 RESID 169 (E): H 7.900 7.900 7.657 0.243 RESID 170 (N): N 121.180 121.180 122.642 -1.462 RESID 170 (N): HA 4.810 4.810 4.777 0.033 RESID 170 (N): CA 51.390 51.390 52.211 -0.821 RESID 170 (N): CB 39.120 39.120 39.849 -0.729 RESID 170 (N): H 7.230 7.230 8.022 -0.792 RESID 171 (G): CA 47.640 47.640 47.322 0.318 RESID 172 (T): N 117.710 117.710 116.317 1.393 RESID 172 (T): HA 3.940 3.940 3.961 -0.021 RESID 172 (T): C 175.870 175.870 176.911 -1.041 RESID 172 (T): CA 65.440 65.440 66.404 -0.964 RESID 172 (T): CB 68.690 68.690 68.295 0.395 RESID 172 (T): H 7.810 7.810 8.197 -0.387 RESID 173 (K): N 122.140 122.140 122.009 0.131 RESID 173 (K): HA 4.090 4.090 4.065 0.025 RESID 173 (K): C 179.550 179.550 179.139 0.411 RESID 173 (K): CA 58.490 58.490 59.381 -0.891 RESID 173 (K): CB 32.340 32.340 32.050 0.290 RESID 173 (K): H 8.060 8.060 7.569 0.491 RESID 174 (L): N 121.140 121.140 119.710 1.430 RESID 174 (L): HA 3.880 3.880 3.950 -0.070 RESID 174 (L): C 178.410 178.410 179.184 -0.774 RESID 174 (L): CA 58.160 58.160 58.048 0.112 RESID 174 (L): CB 42.330 42.330 41.742 0.588 RESID 174 (L): H 8.220 8.220 8.077 0.143 RESID 175 (E): N 119.870 119.870 118.846 1.024 RESID 175 (E): HA 3.640 3.640 3.866 -0.226 RESID 175 (E): C 178.860 178.860 179.235 -0.375 RESID 175 (E): CA 60.410 60.410 59.698 0.712 RESID 175 (E): CB 28.870 28.870 29.285 -0.415 RESID 175 (E): H 8.440 8.440 7.900 0.540 RESID 176 (N): N 118.290 118.290 117.856 0.434 RESID 176 (N): HA 4.330 4.330 4.497 -0.168 RESID 176 (N): C 177.110 177.110 177.760 -0.650 RESID 176 (N): CA 55.810 55.810 56.041 -0.231 RESID 176 (N): CB 37.860 37.860 38.029 -0.169 RESID 176 (N): H 8.100 8.100 8.034 0.066 RESID 177 (T): N 119.380 119.380 118.567 0.813 RESID 177 (T): HA 3.880 3.880 4.112 -0.232 RESID 177 (T): C 175.580 175.580 176.588 -1.008 RESID 177 (T): CA 66.790 66.790 66.880 -0.090 RESID 177 (T): CB 67.950 67.950 68.661 -0.711 RESID 177 (T): H 8.260 8.260 8.093 0.167 RESID 178 (L): N 121.970 121.970 121.693 0.277 RESID 178 (L): HA 3.900 3.900 3.986 -0.086 RESID 178 (L): CA 57.640 57.640 58.438 -0.798 RESID 178 (L): CB 40.560 40.560 41.758 -1.198 RESID 178 (L): H 7.850 7.850 7.707 0.143 RESID 179 (Q): N 118.290 118.290 118.686 -0.396 RESID 179 (Q): HA 3.950 3.950 3.910 0.040 RESID 179 (Q): C 178.520 178.520 178.209 0.311 RESID 179 (Q): CA 58.960 58.960 59.375 -0.415 RESID 179 (Q): CB 27.090 27.090 28.407 -1.317 RESID 179 (Q): H 7.930 7.930 7.839 0.091 RESID 180 (D): N 121.570 121.570 119.882 1.688 RESID 180 (D): HA 4.300 4.300 4.399 -0.099 RESID 180 (D): C 179.320 179.320 178.886 0.434 RESID 180 (D): CA 57.470 57.470 57.308 0.162 RESID 180 (D): CB 39.560 39.560 40.462 -0.902 RESID 180 (D): H 8.450 8.450 7.946 0.504 RESID 181 (I): N 121.280 121.280 120.504 0.776 RESID 181 (I): HA 3.340 3.340 3.605 -0.265 RESID 181 (I): C 179.000 179.000 178.107 0.893 RESID 181 (I): CA 65.760 65.760 65.303 0.457 RESID 181 (I): CB 38.060 38.060 37.827 0.233 RESID 181 (I): H 8.150 8.150 7.677 0.473 RESID 182 (I): N 122.660 122.660 119.778 2.882 RESID 182 (I): HA 3.630 3.630 3.621 0.009 RESID 182 (I): C 177.360 177.360 178.356 -0.996 RESID 182 (I): CA 66.280 66.280 65.660 0.620 RESID 182 (I): CB 37.650 37.650 37.575 0.075 RESID 182 (I): H 8.330 8.330 7.564 0.766 RESID 183 (Q): N 118.280 118.280 118.186 0.094 RESID 183 (Q): HA 3.700 3.700 4.003 -0.303 RESID 183 (Q): C 177.200 177.200 178.272 -1.072 RESID 183 (Q): CA 58.800 58.800 58.744 0.056 RESID 183 (Q): CB 28.150 28.150 28.575 -0.425 RESID 183 (Q): H 8.500 8.500 7.796 0.704 RESID 184 (E): N 116.240 116.240 118.703 -2.463 RESID 184 (E): HA 3.870 3.870 4.038 -0.168 RESID 184 (E): C 176.710 176.710 178.039 -1.329 RESID 184 (E): CA 58.080 58.080 58.925 -0.845 RESID 184 (E): CB 29.910 29.910 29.875 0.035 RESID 184 (E): H 8.040 8.040 7.906 0.134 RESID 185 (N): N 111.370 111.370 113.662 -2.292 RESID 185 (N): HA 4.450 4.450 4.679 -0.229 RESID 185 (N): C 173.760 173.760 174.747 -0.987 RESID 185 (N): CA 54.800 54.800 53.906 0.894 RESID 185 (N): CB 41.800 41.800 40.201 1.599 RESID 185 (N): H 7.110 7.110 7.604 -0.494 RESID 186 (F): N 117.200 117.200 117.615 -0.415 RESID 186 (F): HA 5.490 5.490 5.084 0.406 RESID 186 (F): CA 52.530 52.530 53.635 -1.105 RESID 186 (F): CB 38.990 38.990 38.049 0.941 RESID 186 (F): H 8.490 8.490 7.968 0.522 RESID 187 (P): HA 4.140 4.140 4.256 -0.116 RESID 187 (P): CA 65.140 65.140 65.830 -0.690 RESID 187 (P): CB 31.470 31.470 32.051 -0.581 RESID 188 (N): HA 4.430 4.430 4.446 -0.016 RESID 188 (N): CA 55.450 55.450 56.315 -0.865 RESID 188 (N): CB 37.420 37.420 37.913 -0.493 RESID 189 (L): N 121.260 121.260 120.686 0.574 RESID 189 (L): HA 4.060 4.060 4.264 -0.204 RESID 189 (L): C 178.180 178.180 178.893 -0.713 RESID 189 (L): CA 56.850 56.850 57.700 -0.850 RESID 189 (L): CB 41.830 41.830 41.978 -0.148 RESID 189 (L): H 7.710 7.710 7.629 0.081 RESID 190 (A): N 120.060 120.060 121.281 -1.221 RESID 190 (A): HA 4.060 4.060 4.026 0.034 RESID 190 (A): C 178.270 178.270 179.032 -0.762 RESID 190 (A): CA 53.730 53.730 54.946 -1.216 RESID 190 (A): CB 18.650 18.650 18.370 0.280 RESID 190 (A): H 7.790 7.790 7.820 -0.030 RESID 191 (R): N 115.850 115.850 118.091 -2.241 RESID 191 (R): HA 4.110 4.110 4.107 0.003 RESID 191 (R): C 177.200 177.200 178.964 -1.764 RESID 191 (R): CA 57.280 57.280 58.173 -0.893 RESID 191 (R): CB 30.360 30.360 30.220 0.140 RESID 191 (R): H 7.490 7.490 7.798 -0.308 RESID 192 (Q): N 117.100 117.100 118.160 -1.060 RESID 192 (Q): HA 4.110 4.110 4.102 0.008 RESID 192 (Q): C 175.680 175.680 176.906 -1.226 RESID 192 (Q): CA 56.530 56.530 57.357 -0.827 RESID 192 (Q): CB 29.280 29.280 29.209 0.071 RESID 192 (Q): H 7.740 7.740 7.708 0.032 RESID 193 (A): N 120.830 120.830 120.796 0.034 RESID 193 (A): HA 4.160 4.160 4.018 0.142 RESID 193 (A): CA 52.540 52.540 52.688 -0.148 RESID 193 (A): CB 19.200 19.200 17.149 2.051 RESID 193 (A): H 7.920 7.920 7.968 -0.048 RESID 194 (N): HA 4.560 4.560 4.752 -0.192 RESID 194 (N): CA 53.010 53.010 52.699 0.311 RESID 194 (N): CB 38.280 38.280 38.575 -0.295 RESID 195 (V): N 119.820 119.820 120.824 -1.004 RESID 195 (V): HA 3.890 3.890 4.231 -0.341 RESID 195 (V): C 174.930 174.930 175.383 -0.453 RESID 195 (V): CA 62.620 62.620 62.183 0.437 RESID 195 (V): CB 31.960 31.960 32.091 -0.131 RESID 195 (V): H 8.180 8.180 7.640 0.540 RESID 196 (Q): N 124.940 124.940 127.682 -2.742 RESID 196 (Q): HA 4.470 4.470 4.637 -0.167 RESID 196 (Q): C 175.260 175.260 174.881 0.379 RESID 196 (Q): CA 55.150 55.150 54.556 0.594 RESID 196 (Q): CB 30.410 30.410 30.070 0.340 RESID 196 (Q): H 8.130 8.130 8.760 -0.630 RESID 197 (I): N 125.340 125.340 125.108 0.232 RESID 197 (I): HA 3.940 3.940 4.118 -0.178 RESID 197 (I): C 175.050 175.050 175.404 -0.354 RESID 197 (I): CA 61.150 61.150 60.955 0.195 RESID 197 (I): CB 39.650 39.650 38.960 0.690 RESID 197 (I): H 8.900 8.900 8.745 0.155 RESID 198 (Q): N 126.980 126.980 127.166 -0.186 RESID 198 (Q): HA 4.180 4.180 4.321 -0.141 RESID 198 (Q): C 175.360 175.360 175.746 -0.386 RESID 198 (Q): CA 56.700 56.700 56.661 0.039 RESID 198 (Q): CB 30.360 30.360 30.890 -0.530 RESID 198 (Q): H 9.020 9.020 8.498 0.522 RESID 199 (E): N 116.650 116.650 117.139 -0.489 RESID 199 (E): HA 4.420 4.420 4.585 -0.165 RESID 199 (E): C 172.930 172.930 174.085 -1.155 RESID 199 (E): CA 55.470 55.470 56.020 -0.550 RESID 199 (E): CB 33.650 33.650 33.888 -0.238 RESID 199 (E): H 7.570 7.570 7.720 -0.150 RESID 200 (I): N 122.690 122.690 122.924 -0.234 RESID 200 (I): HA 5.050 5.050 4.853 0.197 RESID 200 (I): C 172.540 172.540 174.159 -1.619 RESID 200 (I): CA 59.770 59.770 60.260 -0.490 RESID 200 (I): CB 40.760 40.760 40.628 0.132 RESID 200 (I): H 8.460 8.460 8.575 -0.115 RESID 201 (Q): N 120.700 120.700 123.515 -2.815 RESID 201 (Q): HA 4.550 4.550 4.775 -0.225 RESID 201 (Q): C 174.830 174.830 173.411 1.419 RESID 201 (Q): CA 54.680 54.680 54.346 0.334 RESID 201 (Q): CB 32.480 32.480 32.888 -0.408 RESID 201 (Q): H 8.240 8.240 8.291 -0.051 RESID 202 (R): N 121.290 121.290 122.194 -0.904 RESID 202 (R): HA 4.890 4.890 4.748 0.142 RESID 202 (R): C 175.650 175.650 175.751 -0.101 RESID 202 (R): CA 55.380 55.380 55.655 -0.275 RESID 202 (R): CB 30.700 30.700 31.109 -0.409 RESID 202 (R): H 8.790 8.790 8.473 0.317 RESID 203 (T): N 115.260 115.260 119.270 -4.010 RESID 203 (T): HA 4.560 4.560 4.919 -0.359 RESID 203 (T): CA 56.920 56.920 58.609 -1.689 RESID 203 (T): CB 71.090 71.090 71.325 -0.235 RESID 203 (T): H 8.110 8.110 8.548 -0.438 RESID 204 (P): HA 4.820 4.820 4.800 0.020 RESID 204 (P): CA 62.930 62.930 62.804 0.126 RESID 204 (P): CB 34.070 34.070 33.399 0.671 RESID 205 (Q): HA 3.870 3.870 4.037 -0.167 RESID 205 (Q): CA 58.040 58.040 58.946 -0.906 RESID 205 (Q): CB 28.940 28.940 28.034 0.906 RESID 206 (R): N 117.790 117.790 118.386 -0.596 RESID 206 (R): HA 4.310 4.310 4.220 0.090 RESID 206 (R): CA 55.110 55.110 56.053 -0.943 RESID 206 (R): CB 31.260 31.260 29.844 1.416 RESID 206 (R): H 7.640 7.640 8.614 -0.974 RESID 207 (Y): HA 4.290 4.290 4.556 -0.266 RESID 207 (Y): CA 57.400 57.400 56.727 0.673 RESID 207 (Y): CB 38.950 38.950 38.458 0.492 RESID 210 (R): CA 58.800 58.800 57.827 0.973 RESID 210 (R): CB 29.770 29.770 30.572 -0.802 RESID 211 (R): CA 55.850 55.850 56.141 -0.291 RESID 211 (R): CB 30.960 30.960 30.889 0.071 RESID 212 (A): HA 4.180 4.180 4.229 -0.049 RESID 212 (A): CA 53.280 53.280 53.514 -0.234 RESID 212 (A): CB 19.420 19.420 18.758 0.662 RESID 213 (T): N 110.780 110.780 112.828 -2.048 RESID 213 (T): HA 4.590 4.590 4.512 0.078 RESID 213 (T): CA 58.410 58.410 59.344 -0.934 RESID 213 (T): CB 69.580 69.580 69.010 0.570 RESID 213 (T): H 7.390 7.390 7.749 -0.359 RESID 214 (P): HA 4.430 4.430 4.494 -0.064 RESID 214 (P): CA 62.370 62.370 62.500 -0.130 RESID 214 (P): CB 32.860 32.860 32.830 0.030 RESID 215 (R): N 123.370 123.370 121.592 1.778 RESID 215 (R): HA 4.070 4.070 4.340 -0.270 RESID 215 (R): C 178.150 178.150 176.589 1.561 RESID 215 (R): CA 56.830 56.830 56.512 0.318 RESID 215 (R): CB 31.130 31.130 31.174 -0.045 RESID 215 (R): H 9.080 9.080 8.573 0.507 RESID 216 (H): N 122.770 122.770 119.317 3.453 RESID 216 (H): HA 4.680 4.680 4.820 -0.140 RESID 216 (H): CA 55.150 55.150 55.267 -0.117 RESID 216 (H): CB 32.350 32.350 32.893 -0.543 RESID 216 (H): H 8.970 8.970 7.987 0.983 RESID 217 (I): N 119.380 119.380 120.144 -0.764 RESID 217 (I): HA 4.560 4.560 4.550 0.010 RESID 217 (I): CA 59.680 59.680 60.830 -1.150 RESID 217 (I): CB 41.330 41.330 39.765 1.565 RESID 217 (I): H 8.240 8.240 8.249 -0.009 RESID 218 (I): N 124.610 124.610 127.051 -2.441 RESID 218 (I): HA 4.890 4.890 4.820 0.070 RESID 218 (I): C 175.090 175.090 174.961 0.129 RESID 218 (I): CA 58.820 58.820 58.285 0.535 RESID 218 (I): CB 39.100 39.100 38.472 0.628 RESID 218 (I): H 8.990 8.990 8.564 0.426 RESID 219 (V): N 125.660 125.660 127.497 -1.837 RESID 219 (V): HA 4.370 4.370 4.307 0.063 RESID 219 (V): C 173.230 173.230 174.571 -1.341 RESID 219 (V): CA 60.060 60.060 61.256 -1.196 RESID 219 (V): CB 34.560 34.560 33.550 1.010 RESID 219 (V): H 8.790 8.790 8.671 0.119 RESID 220 (R): N 126.240 126.240 126.398 -0.158 RESID 220 (R): HA 4.670 4.670 4.961 -0.291 RESID 220 (R): C 175.790 175.790 175.230 0.560 RESID 220 (R): CA 54.390 54.390 54.575 -0.185 RESID 220 (R): CB 32.380 32.380 31.586 0.794 RESID 220 (R): H 8.640 8.640 8.618 0.022 RESID 221 (F): N 126.560 126.560 124.102 2.458 RESID 221 (F): HA 4.790 4.790 4.748 0.042 RESID 221 (F): C 175.590 175.590 176.597 -1.007 RESID 221 (F): CA 58.290 58.290 58.209 0.081 RESID 221 (F): CB 40.760 40.760 40.576 0.184 RESID 221 (F): H 9.250 9.250 8.503 0.747 RESID 222 (T): N 114.780 114.780 117.217 -2.437 RESID 222 (T): HA 3.900 3.900 4.203 -0.303 RESID 222 (T): C 174.910 174.910 175.128 -0.218 RESID 222 (T): CA 65.610 65.610 65.362 0.248 RESID 222 (T): CB 68.390 68.390 69.272 -0.882 RESID 222 (T): H 8.290 8.290 8.522 -0.232 RESID 223 (K): N 118.710 118.710 121.754 -3.044 RESID 223 (K): HA 4.740 4.740 4.689 0.051 RESID 223 (K): CA 54.130 54.130 54.981 -0.851 RESID 223 (K): CB 33.910 33.910 33.462 0.448 RESID 223 (K): H 7.900 7.900 8.079 -0.179 RESID 224 (V): HA 3.800 3.800 3.670 0.130 RESID 224 (V): CA 65.400 65.400 66.126 -0.726 RESID 224 (V): CB 31.490 31.490 31.917 -0.427 RESID 225 (E): N 120.080 120.080 119.672 0.408 RESID 225 (E): HA 4.060 4.060 3.909 0.151 RESID 225 (E): C 178.150 178.150 178.261 -0.111 RESID 225 (E): CA 58.950 58.950 59.119 -0.169 RESID 225 (E): CB 28.640 28.640 29.029 -0.389 RESID 225 (E): H 9.190 9.190 8.301 0.889 RESID 226 (M): N 118.130 118.130 119.170 -1.040 RESID 226 (M): HA 3.900 3.900 4.063 -0.163 RESID 226 (M): C 176.870 176.870 177.535 -0.665 RESID 226 (M): CA 57.190 57.190 57.815 -0.625 RESID 226 (M): CB 31.280 31.280 32.155 -0.875 RESID 226 (M): H 7.470 7.470 7.386 0.084 RESID 227 (K): N 119.370 119.370 119.122 0.248 RESID 227 (K): HA 3.390 3.390 3.306 0.084 RESID 227 (K): C 177.370 177.370 178.352 -0.982 RESID 227 (K): CA 59.480 59.480 59.590 -0.110 RESID 227 (K): CB 31.260 31.260 32.063 -0.803 RESID 227 (K): H 6.980 6.980 7.499 -0.519 RESID 228 (E): N 116.640 116.640 118.984 -2.344 RESID 228 (E): HA 3.810 3.810 3.927 -0.117 RESID 228 (E): C 179.260 179.260 178.453 0.807 RESID 228 (E): CA 58.960 58.960 59.490 -0.530 RESID 228 (E): CB 28.920 28.920 29.480 -0.560 RESID 228 (E): H 7.660 7.660 7.779 -0.119 RESID 229 (K): N 118.920 118.920 119.443 -0.523 RESID 229 (K): HA 3.740 3.740 3.883 -0.143 RESID 229 (K): C 179.450 179.450 178.630 0.820 RESID 229 (K): CA 59.730 59.730 59.209 0.521 RESID 229 (K): CB 32.560 32.560 32.207 0.353 RESID 229 (K): H 7.930 7.930 7.568 0.362 RESID 230 (M): N 119.030 119.030 119.489 -0.459 RESID 230 (M): HA 3.480 3.480 3.738 -0.258 RESID 230 (M): C 176.880 176.880 177.996 -1.116 RESID 230 (M): CA 58.520 58.520 58.782 -0.262 RESID 230 (M): CB 31.590 31.590 32.366 -0.776 RESID 230 (M): H 7.740 7.740 7.463 0.277 RESID 231 (L): N 118.880 118.880 119.273 -0.393 RESID 231 (L): HA 3.760 3.760 3.788 -0.028 RESID 231 (L): C 179.130 179.130 178.609 0.521 RESID 231 (L): CA 57.710 57.710 57.910 -0.200 RESID 231 (L): CB 41.520 41.520 41.457 0.063 RESID 231 (L): H 7.840 7.840 7.733 0.107 RESID 232 (R): N 119.170 119.170 119.180 -0.010 RESID 232 (R): HA 3.770 3.770 3.772 -0.002 RESID 232 (R): C 178.200 178.200 178.061 0.139 RESID 232 (R): CA 59.360 59.360 59.455 -0.095 RESID 232 (R): CB 29.720 29.720 30.089 -0.369 RESID 232 (R): H 8.080 8.080 7.822 0.258 RESID 233 (A): N 121.390 121.390 120.623 0.767 RESID 233 (A): HA 3.890 3.890 3.897 -0.007 RESID 233 (A): C 180.430 180.430 179.291 1.139 RESID 233 (A): CA 54.560 54.560 54.723 -0.163 RESID 233 (A): CB 16.910 16.910 17.471 -0.562 RESID 233 (A): H 7.580 7.580 7.702 -0.122 RESID 234 (A): N 120.730 120.730 121.624 -0.894 RESID 234 (A): HA 3.950 3.950 4.263 -0.313 RESID 234 (A): C 179.950 179.950 179.095 0.855 RESID 234 (A): CA 55.420 55.420 55.205 0.215 RESID 234 (A): CB 18.890 18.890 18.285 0.605 RESID 234 (A): H 8.000 8.000 7.533 0.467 RESID 235 (R): N 120.080 120.080 118.787 1.293 RESID 235 (R): HA 3.970 3.970 3.985 -0.015 RESID 235 (R): C 178.900 178.900 178.824 0.076 RESID 235 (R): CA 59.090 59.090 59.330 -0.240 RESID 235 (R): CB 29.500 29.500 30.259 -0.760 RESID 235 (R): H 8.140 8.140 7.854 0.286 RESID 236 (E): N 118.410 118.410 117.950 0.460 RESID 236 (E): HA 3.910 3.910 4.123 -0.213 RESID 236 (E): C 178.010 178.010 178.768 -0.758 RESID 236 (E): CA 58.490 58.490 58.384 0.106 RESID 236 (E): CB 29.440 29.440 29.504 -0.064 RESID 236 (E): H 8.040 8.040 7.790 0.250 RESID 237 (K): N 118.720 118.720 118.291 0.429 RESID 237 (K): HA 4.200 4.200 4.135 0.065 RESID 237 (K): C 178.260 178.260 178.119 0.141 RESID 237 (K): CA 57.780 57.780 57.298 0.482 RESID 237 (K): CB 33.480 33.480 33.013 0.467 RESID 237 (K): H 7.820 7.820 7.955 -0.135 RESID 238 (G): N 107.260 107.260 106.287 0.973 RESID 238 (G): C 172.950 172.950 174.022 -1.072 RESID 238 (G): CA 46.010 46.010 45.552 0.458 RESID 238 (G): H 8.000 8.000 8.158 -0.158 RESID 239 (R): N 121.760 121.760 120.888 0.872 RESID 239 (R): HA 4.320 4.320 4.534 -0.214 RESID 239 (R): C 173.520 173.520 174.095 -0.575 RESID 239 (R): CA 55.630 55.630 55.439 0.191 RESID 239 (R): CB 31.420 31.420 31.702 -0.282 RESID 239 (R): H 7.410 7.410 7.776 -0.366 RESID 240 (V): N 126.490 126.490 127.635 -1.145 RESID 240 (V): HA 4.130 4.130 4.512 -0.382 RESID 240 (V): C 175.120 175.120 174.856 0.264 RESID 240 (V): CA 60.780 60.780 60.446 0.334 RESID 240 (V): CB 33.570 33.570 33.263 0.307 RESID 240 (V): H 8.800 8.800 8.724 0.076 RESID 241 (T): N 115.050 115.050 118.895 -3.845 RESID 241 (T): HA 5.040 5.040 5.032 0.008 RESID 241 (T): C 173.640 173.640 173.136 0.504 RESID 241 (T): CA 59.290 59.290 59.775 -0.485 RESID 241 (T): CB 72.630 72.630 71.915 0.715 RESID 241 (T): H 8.880 8.880 8.499 0.381 RESID 242 (L): N 118.610 118.610 124.364 -5.754 RESID 242 (L): HA 4.500 4.500 4.709 -0.209 RESID 242 (L): CA 53.800 53.800 53.723 0.077 RESID 242 (L): CB 43.920 43.920 44.059 -0.139 RESID 242 (L): H 8.760 8.760 8.726 0.034 RESID 243 (K): HA 3.740 3.740 3.884 -0.144 RESID 243 (K): CA 55.990 55.990 57.312 -1.322 RESID 243 (K): CB 29.030 29.030 30.233 -1.203 RESID 243 (K): H 11.730 11.730 9.352 2.378 RESID 244 (G): N 128.890 128.890 104.498 24.392 RESID 244 (G): C 173.220 173.220 174.261 -1.041 RESID 244 (G): CA 45.100 45.100 45.180 -0.080 RESID 244 (G): H 9.020 9.020 8.432 0.588 RESID 245 (K): N 123.000 123.000 121.524 1.476 RESID 245 (K): HA 4.700 4.700 4.840 -0.140 RESID 245 (K): CA 52.710 52.710 52.885 -0.175 RESID 245 (K): CB 32.510 32.510 32.960 -0.450 RESID 245 (K): H 7.670 7.670 7.679 -0.009 RESID 246 (P): HA 4.540 4.540 4.538 0.002 RESID 246 (P): CA 63.570 63.570 62.803 0.767 RESID 246 (P): CB 32.180 32.180 31.792 0.388 RESID 247 (I): N 119.200 119.200 118.052 1.148 RESID 247 (I): HA 4.580 4.580 4.608 -0.028 RESID 247 (I): C 173.710 173.710 173.977 -0.267 RESID 247 (I): CA 59.500 59.500 59.161 0.339 RESID 247 (I): CB 41.630 41.630 41.733 -0.103 RESID 247 (I): H 8.420 8.420 8.255 0.165 RESID 248 (R): N 117.120 117.120 118.991 -1.871 RESID 248 (R): HA 4.690 4.690 4.833 -0.143 RESID 248 (R): C 173.680 173.680 174.463 -0.783 RESID 248 (R): CA 54.840 54.840 54.744 0.096 RESID 248 (R): CB 34.000 34.000 33.654 0.346 RESID 248 (R): H 8.410 8.410 8.234 0.176 RESID 249 (L): N 125.160 125.160 125.658 -0.498 RESID 249 (L): HA 5.240 5.240 5.300 -0.060 RESID 249 (L): C 175.560 175.560 176.609 -1.049 RESID 249 (L): CA 53.990 53.990 54.046 -0.056 RESID 249 (L): CB 44.060 44.060 44.206 -0.146 RESID 249 (L): H 8.660 8.660 8.618 0.042 RESID 250 (T): N 116.470 116.470 117.714 -1.244 RESID 250 (T): HA 4.580 4.580 4.703 -0.123 RESID 250 (T): C 171.980 171.980 172.138 -0.158 RESID 250 (T): CA 59.370 59.370 60.864 -1.494 RESID 250 (T): CB 70.790 70.790 71.417 -0.627 RESID 250 (T): H 8.860 8.860 8.661 0.199 RESID 251 (V): N 117.290 117.290 115.329 1.961 RESID 251 (V): HA 4.550 4.550 4.568 -0.018 RESID 251 (V): C 174.770 174.770 174.207 0.563 RESID 251 (V): CA 60.910 60.910 60.679 0.231 RESID 251 (V): CB 33.870 33.870 34.849 -0.979 RESID 251 (V): H 8.070 8.070 8.120 -0.050 RESID 252 (D): HA 4.300 4.300 4.734 -0.434 RESID 252 (D): CA 55.800 55.800 52.764 3.036 RESID 252 (D): CB 42.700 42.700 42.457 0.243 RESID 254 (S): HA 4.280 4.280 4.554 -0.274 RESID 254 (S): CA 57.590 57.590 57.669 -0.079 RESID 254 (S): CB 63.810 63.810 64.331 -0.521 RESID 255 (A): HA 4.000 4.000 4.198 -0.198 RESID 255 (A): CA 55.220 55.220 54.531 0.689 RESID 255 (A): CB 18.000 18.000 18.623 -0.623 RESID 256 (E): N 118.420 118.420 118.275 0.145 RESID 256 (E): HA 3.960 3.960 3.988 -0.028 RESID 256 (E): C 179.050 179.050 178.208 0.842 RESID 256 (E): CA 59.690 59.690 59.415 0.275 RESID 256 (E): CB 28.920 28.920 29.154 -0.234 RESID 256 (E): H 8.770 8.770 8.136 0.634 RESID 257 (T): N 119.340 119.340 116.067 3.273 RESID 257 (T): HA 3.900 3.900 4.014 -0.114 RESID 257 (T): C 175.990 175.990 176.828 -0.838 RESID 257 (T): CA 65.720 65.720 66.439 -0.719 RESID 257 (T): CB 67.970 67.970 68.099 -0.129 RESID 257 (T): H 7.980 7.980 7.613 0.367 RESID 258 (L): N 122.650 122.650 121.327 1.323 RESID 258 (L): HA 3.790 3.790 3.891 -0.101 RESID 258 (L): CA 58.310 58.310 58.156 0.154 RESID 258 (L): CB 41.480 41.480 41.214 0.266 RESID 258 (L): H 8.270 8.270 7.563 0.707 RESID 259 (Q): N 119.290 119.290 118.848 0.442 RESID 259 (Q): HA 3.920 3.920 3.882 0.038 RESID 259 (Q): C 177.610 177.610 178.201 -0.591 RESID 259 (Q): CA 58.590 58.590 59.093 -0.503 RESID 259 (Q): CB 27.590 27.590 28.671 -1.081 RESID 259 (Q): H 8.080 8.080 7.831 0.249 RESID 260 (A): N 122.190 122.190 122.516 -0.326 RESID 260 (A): HA 3.960 3.960 3.915 0.045 RESID 260 (A): C 180.380 180.380 179.771 0.609 RESID 260 (A): CA 54.920 54.920 55.406 -0.486 RESID 260 (A): CB 18.150 18.150 18.406 -0.256 RESID 260 (A): H 7.850 7.850 7.987 -0.137 RESID 261 (R): N 116.960 116.960 118.020 -1.060 RESID 261 (R): HA 3.840 3.840 4.115 -0.275 RESID 261 (R): C 179.040 179.040 178.760 0.280 RESID 261 (R): CA 60.420 60.420 59.427 0.993 RESID 261 (R): CB 29.720 29.720 30.153 -0.433 RESID 261 (R): H 8.160 8.160 7.840 0.320 RESID 262 (R): N 120.630 120.630 117.570 3.060 RESID 262 (R): HA 3.950 3.950 4.116 -0.166 RESID 262 (R): C 179.880 179.880 179.301 0.579 RESID 262 (R): CA 59.210 59.210 58.933 0.277 RESID 262 (R): CB 29.950 29.950 30.160 -0.210 RESID 262 (R): H 7.950 7.950 7.806 0.144 RESID 263 (E): N 119.350 119.350 120.857 -1.507 RESID 263 (E): HA 3.920 3.920 4.001 -0.081 RESID 263 (E): C 178.200 178.200 179.149 -0.949 RESID 263 (E): CA 58.360 58.360 59.032 -0.672 RESID 263 (E): CB 29.510 29.510 29.187 0.323 RESID 263 (E): H 8.030 8.030 7.983 0.047 RESID 264 (W): N 115.540 115.540 120.366 -4.826 RESID 264 (W): HA 4.890 4.890 4.605 0.285 RESID 264 (W): C 177.050 177.050 177.941 -0.891 RESID 264 (W): CA 57.260 57.260 58.258 -0.998 RESID 264 (W): CB 31.870 31.870 29.021 2.849 RESID 264 (W): H 7.450 7.450 8.277 -0.827 RESID 265 (G): N 107.210 107.210 108.416 -1.206 RESID 265 (G): C 172.760 172.760 173.359 -0.599 RESID 265 (G): CA 49.140 49.140 48.070 1.070 RESID 265 (G): H 7.900 7.900 8.001 -0.101 RESID 266 (P): HA 4.260 4.260 4.223 0.037 RESID 266 (P): CA 65.730 65.730 65.887 -0.157 RESID 266 (P): CB 32.060 32.060 31.371 0.689 RESID 267 (I): N 117.340 117.340 117.356 -0.016 RESID 267 (I): HA 3.380 3.380 3.665 -0.285 RESID 267 (I): C 176.360 176.360 177.934 -1.574 RESID 267 (I): CA 65.110 65.110 65.068 0.042 RESID 267 (I): CB 38.850 38.850 37.998 0.852 RESID 267 (I): H 7.610 7.610 7.772 -0.162 RESID 268 (F): N 120.580 120.580 119.885 0.695 RESID 268 (F): HA 3.420 3.420 3.953 -0.532 RESID 268 (F): C 176.540 176.540 177.342 -0.802 RESID 268 (F): CA 62.420 62.420 62.418 0.002 RESID 268 (F): CB 39.860 39.860 39.200 0.660 RESID 268 (F): H 8.980 8.980 8.279 0.701 RESID 269 (N): N 115.760 115.760 118.309 -2.549 RESID 269 (N): HA 4.300 4.300 4.475 -0.175 RESID 269 (N): C 177.910 177.910 177.714 0.196 RESID 269 (N): CA 56.450 56.450 56.637 -0.187 RESID 269 (N): CB 37.830 37.830 38.498 -0.668 RESID 269 (N): H 8.610 8.610 8.095 0.515 RESID 270 (I): N 121.250 121.250 120.500 0.750 RESID 270 (I): HA 3.700 3.700 3.565 0.135 RESID 270 (I): C 177.420 177.420 177.913 -0.493 RESID 270 (I): CA 64.800 64.800 65.614 -0.814 RESID 270 (I): CB 38.770 38.770 37.836 0.934 RESID 270 (I): H 7.270 7.270 7.787 -0.517 RESID 271 (L): N 116.960 116.960 119.452 -2.492 RESID 271 (L): HA 3.600 3.600 3.422 0.178 RESID 271 (L): C 178.810 178.810 178.569 0.241 RESID 271 (L): CA 57.030 57.030 57.989 -0.959 RESID 271 (L): CB 41.110 41.110 41.003 0.107 RESID 271 (L): H 7.720 7.720 7.682 0.038 RESID 272 (K): N 120.260 120.260 119.741 0.519 RESID 272 (K): HA 3.730 3.730 3.736 -0.006 RESID 272 (K): C 180.550 180.550 178.957 1.593 RESID 272 (K): CA 58.460 58.460 59.943 -1.483 RESID 272 (K): CB 32.090 32.090 31.984 0.106 RESID 272 (K): H 8.610 8.610 7.639 0.971 RESID 273 (E): N 120.800 120.800 119.861 0.939 RESID 273 (E): HA 3.980 3.980 4.107 -0.127 RESID 273 (E): C 177.290 177.290 178.465 -1.175 RESID 273 (E): CA 58.640 58.640 58.970 -0.330 RESID 273 (E): CB 29.340 29.340 29.629 -0.289 RESID 273 (E): H 7.810 7.810 7.733 0.077 RESID 274 (K): N 114.830 114.830 116.111 -1.281 RESID 274 (K): HA 4.330 4.330 4.426 -0.096 RESID 274 (K): C 174.790 174.790 175.620 -0.830 RESID 274 (K): CA 53.880 53.880 55.481 -1.601 RESID 274 (K): CB 30.630 30.630 31.783 -1.153 RESID 274 (K): H 7.330 7.330 7.511 -0.181 RESID 275 (N): N 111.200 111.200 114.678 -3.478 RESID 275 (N): HA 4.670 4.670 4.409 0.261 RESID 275 (N): C 175.200 175.200 175.284 -0.084 RESID 275 (N): CA 54.950 54.950 54.390 0.560 RESID 275 (N): CB 36.180 36.180 36.676 -0.496 RESID 275 (N): H 7.540 7.540 8.080 -0.540 RESID 276 (F): N 114.500 114.500 116.419 -1.919 RESID 276 (F): HA 4.380 4.380 4.521 -0.141 RESID 276 (F): C 173.570 173.570 175.987 -2.417 RESID 276 (F): CA 59.210 59.210 59.030 0.180 RESID 276 (F): CB 39.000 39.000 39.882 -0.882 RESID 276 (F): H 8.180 8.180 8.374 -0.194 RESID 277 (Q): N 112.830 112.830 114.410 -1.580 RESID 277 (Q): HA 3.840 3.840 4.021 -0.181 RESID 277 (Q): C 171.830 171.830 173.473 -1.643 RESID 277 (Q): CA 55.610 55.610 55.525 0.085 RESID 277 (Q): CB 26.720 26.720 26.677 0.043 RESID 277 (Q): H 8.530 8.530 8.468 0.062 RESID 278 (P): HA 5.360 5.360 4.799 0.561 RESID 278 (P): CA 61.730 61.730 62.343 -0.613 RESID 278 (P): CB 33.230 33.230 31.817 1.413 RESID 279 (R): N 118.070 118.070 124.785 -6.715 RESID 279 (R): HA 4.640 4.640 5.027 -0.387 RESID 279 (R): C 174.520 174.520 174.661 -0.141 RESID 279 (R): CA 55.320 55.320 54.794 0.526 RESID 279 (R): CB 34.640 34.640 33.852 0.788 RESID 279 (R): H 8.750 8.750 8.870 -0.120 RESID 280 (I): N 123.850 123.850 123.939 -0.089 RESID 280 (I): HA 4.950 4.950 5.015 -0.065 RESID 280 (I): C 175.550 175.550 175.792 -0.242 RESID 280 (I): CA 58.940 58.940 58.983 -0.043 RESID 280 (I): CB 38.190 38.190 39.164 -0.974 RESID 280 (I): H 8.650 8.650 8.549 0.101 RESID 281 (S): N 122.920 122.920 120.579 2.341 RESID 281 (S): HA 4.720 4.720 4.833 -0.113 RESID 281 (S): C 172.570 172.570 173.126 -0.556 RESID 281 (S): CA 56.560 56.560 56.339 0.221 RESID 281 (S): CB 65.420 65.420 65.912 -0.492 RESID 281 (S): H 9.020 9.020 8.346 0.674 RESID 282 (Y): N 122.550 122.550 126.479 -3.929 RESID 282 (Y): HA 4.400 4.400 4.437 -0.037 RESID 282 (Y): CA 56.580 56.580 57.970 -1.390 RESID 282 (Y): CB 38.910 38.910 38.531 0.379 RESID 282 (Y): H 8.570 8.570 8.893 -0.323 RESID 283 (P): HA 3.340 3.340 3.008 0.332 RESID 283 (P): CA 64.280 64.280 64.418 -0.138 RESID 283 (P): CB 32.320 32.320 31.797 0.523 RESID 284 (A): N 124.960 124.960 116.046 8.914 RESID 284 (A): HA 4.180 4.180 4.424 -0.244 RESID 284 (A): C 175.250 175.250 175.618 -0.368 RESID 284 (A): CA 51.420 51.420 51.504 -0.084 RESID 284 (A): CB 19.180 19.180 19.179 0.001 RESID 284 (A): H 8.100 8.100 7.825 0.275 RESID 285 (K): N 121.790 121.790 119.705 2.085 RESID 285 (K): HA 4.690 4.690 4.311 0.379 RESID 285 (K): C 175.310 175.310 174.857 0.453 RESID 285 (K): CA 55.780 55.780 55.978 -0.199 RESID 285 (K): CB 34.010 34.010 34.280 -0.270 RESID 285 (K): H 8.730 8.730 7.868 0.862 RESID 286 (L): N 126.910 126.910 125.624 1.286 RESID 286 (L): HA 4.580 4.580 4.521 0.059 RESID 286 (L): C 174.700 174.700 174.440 0.260 RESID 286 (L): CA 53.480 53.480 53.494 -0.014 RESID 286 (L): CB 42.570 42.570 44.427 -1.857 RESID 286 (L): H 8.050 8.050 8.064 -0.014 RESID 287 (S): N 120.460 120.460 120.480 -0.020 RESID 287 (S): HA 5.560 5.560 5.150 0.410 RESID 287 (S): C 173.680 173.680 172.972 0.708 RESID 287 (S): CA 55.410 55.410 56.149 -0.739 RESID 287 (S): CB 67.210 67.210 65.393 1.817 RESID 287 (S): H 9.060 9.060 8.421 0.639 RESID 288 (F): N 111.780 111.780 117.467 -5.687 RESID 288 (F): HA 4.530 4.530 5.182 -0.652 RESID 288 (F): C 171.680 171.680 172.988 -1.308 RESID 288 (F): CA 56.800 56.800 56.204 0.596 RESID 288 (F): CB 38.220 38.220 41.237 -3.017 RESID 288 (F): H 7.750 7.750 7.874 -0.124 RESID 289 (I): N 119.320 119.320 121.466 -2.146 RESID 289 (I): HA 4.360 4.360 4.646 -0.286 RESID 289 (I): C 175.550 175.550 175.118 0.432 RESID 289 (I): CA 60.320 60.320 60.867 -0.547 RESID 289 (I): CB 38.140 38.140 39.252 -1.112 RESID 289 (I): H 8.550 8.550 8.172 0.378 RESID 290 (S): N 121.440 121.440 121.445 -0.005 RESID 290 (S): HA 4.760 4.760 4.754 0.006 RESID 290 (S): C 174.610 174.610 174.849 -0.239 RESID 290 (S): CA 57.140 57.140 57.297 -0.157 RESID 290 (S): CB 64.890 64.890 66.342 -1.452 RESID 290 (S): H 8.730 8.730 8.742 -0.012 RESID 291 (E): N 126.070 126.070 124.140 1.930 RESID 291 (E): HA 3.790 3.790 3.967 -0.177 RESID 291 (E): C 176.830 176.830 176.256 0.574 RESID 291 (E): CA 57.190 57.190 56.792 0.398 RESID 291 (E): CB 26.810 26.810 29.094 -2.284 RESID 291 (E): H 9.370 9.370 9.186 0.184 RESID 292 (G): N 128.350 128.350 103.792 24.558 RESID 292 (G): CA 45.340 45.340 44.947 0.393 RESID 292 (G): H 8.380 8.380 8.230 0.149 RESID 293 (E): N 119.970 119.970 120.466 -0.496 RESID 293 (E): HA 4.580 4.580 4.677 -0.097 RESID 293 (E): C 173.900 173.900 175.313 -1.413 RESID 293 (E): CA 53.980 53.980 54.250 -0.270 RESID 293 (E): CB 33.360 33.360 32.378 0.982 RESID 293 (E): H 7.670 7.670 8.033 -0.363 RESID 294 (I): N 122.950 122.950 121.806 1.144 RESID 294 (I): HA 3.830 3.830 4.251 -0.421 RESID 294 (I): C 174.750 174.750 175.945 -1.195 RESID 294 (I): CA 61.490 61.490 59.529 1.961 RESID 294 (I): CB 37.700 37.700 37.544 0.156 RESID 294 (I): H 8.330 8.330 8.455 -0.125 RESID 295 (K): N 127.810 127.810 126.702 1.108 RESID 295 (K): HA 4.090 4.090 4.398 -0.308 RESID 295 (K): C 173.440 173.440 173.925 -0.485 RESID 295 (K): CA 52.560 52.560 53.326 -0.766 RESID 295 (K): CB 34.220 34.220 34.260 -0.040 RESID 295 (K): H 8.050 8.050 7.986 0.064 RESID 296 (Y): N 116.060 116.060 121.089 -5.029 RESID 296 (Y): HA 4.570 4.570 4.710 -0.140 RESID 296 (Y): C 175.320 175.320 175.170 0.150 RESID 296 (Y): CA 56.590 56.590 56.809 -0.218 RESID 296 (Y): CB 41.950 41.950 41.471 0.479 RESID 296 (Y): H 7.500 7.500 7.984 -0.484 RESID 297 (F): N 117.800 117.800 119.713 -1.913 RESID 297 (F): HA 4.600 4.600 4.859 -0.259 RESID 297 (F): C 175.140 175.140 174.932 0.208 RESID 297 (F): CA 57.200 57.200 56.990 0.210 RESID 297 (F): CB 41.890 41.890 41.885 0.005 RESID 297 (F): H 9.210 9.210 8.593 0.617 RESID 298 (I): N 120.690 120.690 121.081 -0.391 RESID 298 (I): HA 4.230 4.230 4.160 0.070 RESID 298 (I): C 174.580 174.580 175.674 -1.094 RESID 298 (I): CA 62.530 62.530 63.175 -0.645 RESID 298 (I): CB 38.650 38.650 39.175 -0.525 RESID 298 (I): H 8.070 8.070 8.255 -0.185 RESID 299 (D): N 114.350 114.350 118.379 -4.029 RESID 299 (D): HA 4.580 4.580 5.076 -0.496 RESID 299 (D): C 175.880 175.880 177.034 -1.154 RESID 299 (D): CA 52.640 52.640 52.456 0.184 RESID 299 (D): CB 42.550 42.550 43.514 -0.964 RESID 299 (D): H 7.600 7.600 7.932 -0.332 RESID 300 (K): N 118.010 118.010 123.090 -5.080 RESID 300 (K): HA 3.800 3.800 3.937 -0.137 RESID 300 (K): C 178.380 178.380 178.408 -0.028 RESID 300 (K): CA 60.200 60.200 60.152 0.048 RESID 300 (K): CB 32.770 32.770 32.217 0.553 RESID 300 (K): H 8.440 8.440 8.659 -0.219 RESID 301 (Q): N 121.140 121.140 118.242 2.898 RESID 301 (Q): HA 3.750 3.750 4.010 -0.260 RESID 301 (Q): C 177.530 177.530 177.996 -0.466 RESID 301 (Q): CA 59.010 59.010 59.036 -0.027 RESID 301 (Q): CB 27.190 27.190 28.077 -0.887 RESID 301 (Q): H 8.310 8.310 8.057 0.253 RESID 302 (M): N 118.760 118.760 118.382 0.378 RESID 302 (M): HA 4.360 4.360 4.221 0.139 RESID 302 (M): C 179.810 179.810 178.506 1.304 RESID 302 (M): CA 59.070 59.070 59.165 -0.095 RESID 302 (M): CB 33.320 33.320 32.576 0.744 RESID 302 (M): H 8.570 8.570 7.791 0.779 RESID 303 (L): N 120.450 120.450 120.122 0.328 RESID 303 (L): HA 4.020 4.020 3.419 0.601 RESID 303 (L): CA 57.170 57.170 57.973 -0.803 RESID 303 (L): CB 41.060 41.060 41.422 -0.362 RESID 303 (L): H 7.450 7.450 7.594 -0.144 RESID 304 (R): N 121.480 121.480 119.685 1.795 RESID 304 (R): HA 3.770 3.770 3.888 -0.118 RESID 304 (R): C 178.660 178.660 178.178 0.482 RESID 304 (R): CA 60.550 60.550 60.323 0.227 RESID 304 (R): CB 30.120 30.120 29.918 0.202 RESID 304 (R): H 8.800 8.800 7.807 0.993 RESID 305 (D): N 118.130 118.130 118.822 -0.692 RESID 305 (D): HA 4.280 4.280 4.441 -0.161 RESID 305 (D): C 178.250 178.250 177.775 0.475 RESID 305 (D): CA 57.360 57.360 57.081 0.279 RESID 305 (D): CB 40.250 40.250 40.688 -0.438 RESID 305 (D): H 8.250 8.250 7.824 0.426 RESID 306 (F): N 121.250 121.250 118.734 2.516 RESID 306 (F): HA 4.330 4.330 4.394 -0.064 RESID 306 (F): CA 60.980 60.980 60.968 0.012 RESID 306 (F): CB 41.100 41.100 40.030 1.070 RESID 306 (F): H 7.680 7.680 7.796 -0.116 RESID 307 (V): N 110.960 110.960 116.513 -5.553 RESID 307 (V): HA 3.750 3.750 3.530 0.220 RESID 307 (V): C 176.940 176.940 177.826 -0.886 RESID 307 (V): CA 63.940 63.940 65.942 -2.002 RESID 307 (V): CB 31.170 31.170 31.381 -0.211 RESID 307 (V): H 8.370 8.370 8.258 0.112 RESID 308 (T): N 114.140 114.140 113.538 0.602 RESID 308 (T): HA 3.670 3.670 4.005 -0.335 RESID 308 (T): C 175.240 175.240 176.136 -0.896 RESID 308 (T): CA 66.450 66.450 65.358 1.092 RESID 308 (T): CB 69.140 69.140 68.391 0.748 RESID 308 (T): H 7.520 7.520 8.044 -0.524 RESID 309 (T): N 106.190 106.190 111.607 -5.417 RESID 309 (T): HA 4.380 4.380 4.405 -0.025 RESID 309 (T): CA 60.830 60.830 61.586 -0.756 RESID 309 (T): CB 68.580 68.580 69.792 -1.212 RESID 309 (T): H 6.740 6.740 7.659 -0.919 RESID 310 (R): N 123.090 123.090 122.250 0.840 RESID 310 (R): HA 4.730 4.730 4.760 -0.030 RESID 310 (R): C 173.670 173.670 174.108 -0.438 RESID 310 (R): CA 53.070 53.070 54.033 -0.964 RESID 310 (R): CB 31.480 31.480 31.470 0.010 RESID 310 (R): H 7.290 7.290 7.955 -0.665 RESID 311 (P): HA 4.010 4.010 4.186 -0.176 RESID 311 (P): CA 65.900 65.900 65.760 0.140 RESID 311 (P): CB 32.260 32.260 31.837 0.423 RESID 312 (A): HA 3.950 3.950 4.178 -0.228 RESID 312 (A): CA 55.080 55.080 54.818 0.262 RESID 312 (A): CB 17.890 17.890 18.213 -0.323 RESID 313 (L): N 119.020 119.020 119.696 -0.676 RESID 313 (L): HA 3.960 3.960 4.040 -0.080 RESID 313 (L): C 178.170 178.170 178.275 -0.105 RESID 313 (L): CA 56.670 56.670 57.562 -0.892 RESID 313 (L): CB 42.860 42.860 41.891 0.969 RESID 313 (L): H 7.290 7.290 7.907 -0.617 RESID 314 (K): N 120.940 120.940 119.945 0.995 RESID 314 (K): HA 3.350 3.350 3.811 -0.461 RESID 314 (K): C 177.990 177.990 178.601 -0.611 RESID 314 (K): CA 60.450 60.450 60.275 0.175 RESID 314 (K): CB 31.270 31.270 32.294 -1.024 RESID 314 (K): H 8.420 8.420 7.575 0.845 RESID 315 (E): N 115.500 115.500 119.152 -3.652 RESID 315 (E): HA 3.880 3.880 4.027 -0.147 RESID 315 (E): C 178.490 178.490 179.027 -0.537 RESID 315 (E): CA 58.770 58.770 59.006 -0.236 RESID 315 (E): CB 29.200 29.200 29.337 -0.137 RESID 315 (E): H 7.770 7.770 7.757 0.013 RESID 316 (L): N 116.930 116.930 119.455 -2.525 RESID 316 (L): HA 4.060 4.060 4.053 0.007 RESID 316 (L): C 179.160 179.160 178.707 0.453 RESID 316 (L): CA 56.930 56.930 57.795 -0.866 RESID 316 (L): CB 43.100 43.100 42.278 0.822 RESID 316 (L): H 7.140 7.140 7.516 -0.376 RESID 317 (L): N 113.750 113.750 116.222 -2.472 RESID 317 (L): HA 4.330 4.330 4.208 0.122 RESID 317 (L): C 176.930 176.930 177.943 -1.013 RESID 317 (L): CA 54.360 54.360 55.276 -0.916 RESID 317 (L): CB 43.060 43.060 41.534 1.526 RESID 317 (L): H 7.600 7.600 7.818 -0.218 RESID 318 (K): N 119.880 119.880 121.146 -1.266 RESID 318 (K): HA 3.790 3.790 3.782 0.008 RESID 318 (K): C 177.570 177.570 178.096 -0.526 RESID 318 (K): CA 60.640 60.640 60.363 0.277 RESID 318 (K): CB 31.770 31.770 32.186 -0.416 RESID 318 (K): H 7.750 7.750 8.156 -0.406 RESID 319 (E): N 118.990 118.990 116.524 2.466 RESID 319 (E): HA 4.110 4.110 4.144 -0.034 RESID 319 (E): C 179.240 179.240 177.583 1.657 RESID 319 (E): CA 58.860 58.860 58.276 0.584 RESID 319 (E): CB 28.880 28.880 29.052 -0.172 RESID 319 (E): H 8.110 8.110 8.528 -0.418 RESID 320 (A): N 122.960 122.960 120.967 1.993 RESID 320 (A): HA 4.080 4.080 4.090 -0.010 RESID 320 (A): C 178.910 178.910 179.443 -0.533 RESID 320 (A): CA 53.900 53.900 54.722 -0.822 RESID 320 (A): CB 18.470 18.470 18.975 -0.505 RESID 320 (A): H 8.080 8.080 7.504 0.576 RESID 321 (L): N 115.230 115.230 115.356 -0.126 RESID 321 (L): HA 4.220 4.220 4.114 0.106 RESID 321 (L): C 175.960 175.960 176.598 -0.638 RESID 321 (L): CA 54.110 54.110 55.675 -1.565 RESID 321 (L): CB 42.890 42.890 42.496 0.394 RESID 321 (L): H 7.950 7.950 7.916 0.034 RESID 322 (N): N 118.980 118.980 114.975 4.005 RESID 322 (N): HA 4.450 4.450 4.379 0.071 RESID 322 (N): CA 53.940 53.940 54.114 -0.174 RESID 322 (N): CB 37.720 37.720 36.352 1.368 RESID 322 (N): H 7.790 7.790 7.737 0.053 RESID 323 (M): CA 56.300 56.300 57.217 -0.917 RESID 323 (M): CB 32.660 32.660 32.375 0.285 RESID 324 (E): N 120.680 120.680 118.400 2.280 RESID 324 (E): HA 4.110 4.110 4.187 -0.077 RESID 324 (E): CA 56.550 56.550 56.358 0.192 RESID 324 (E): CB 29.550 29.550 30.205 -0.655 RESID 324 (E): H 8.420 8.420 8.154 0.266 RESID 325 (R): CA 55.770 55.770 56.030 -0.260 RESID 325 (R): CB 30.930 30.930 30.316 0.614 RESID 326 (N): N 124.770 124.770 121.272 3.498 RESID 326 (N): CA 54.590 54.590 52.950 1.639 RESID 326 (N): H 7.990 7.990 8.552 -0.562 RESID 327 (N): HA 4.580 4.580 4.936 -0.356 RESID 327 (N): CA 53.390 53.390 52.964 0.426 RESID 327 (N): CB 38.720 38.720 38.418 0.302 RESID 328 (R): N 125.770 125.770 119.321 6.449 RESID 328 (R): HA 4.010 4.010 4.025 -0.015 RESID 328 (R): CA 57.290 57.290 57.538 -0.248 RESID 328 (R): CB 31.260 31.260 30.681 0.579 RESID 328 (R): H 7.780 7.780 8.031 -0.251 N HA C CA CB H RESID 157 (N): ----- -0.524 0.869 0.015 -1.522 ----- RESID 158 (L): -3.047 -0.132 ----- 1.128 -2.542 -0.438 RESID 159 (R): ----- 0.593 -0.213 -0.942 1.501 ----- RESID 160 (L): -4.720 0.272 2.083 -1.200 -1.420 0.939 RESID 161 (I): 1.501 -0.234 0.181 1.018 0.663 0.755 RESID 162 (G): 1.718 ----- 1.018 -0.003 ----- 0.161 RESID 163 (V): 4.842 -0.550 ----- 0.854 -1.140 0.629 RESID 164 (P): ----- -0.428 ----- 0.994 0.020 ----- RESID 165 (E): 3.351 -0.272 -0.699 0.313 -1.160 0.224 RESID 166 (S): -0.642 -0.169 ----- -0.680 -0.275 -0.215 RESID 167 (D): ----- -0.222 ----- -0.765 -0.334 ----- RESID 168 (V): -0.065 -0.148 -0.495 -0.094 0.169 0.254 RESID 169 (E): 3.642 -0.202 -1.393 0.143 1.087 0.243 RESID 170 (N): -1.462 0.033 ----- -0.821 -0.729 -0.792 RESID 171 (G): ----- ----- ----- 0.318 ----- ----- RESID 172 (T): 1.393 -0.021 -1.041 -0.964 0.395 -0.387 RESID 173 (K): 0.131 0.025 0.411 -0.891 0.290 0.491 RESID 174 (L): 1.430 -0.070 -0.774 0.112 0.588 0.143 RESID 175 (E): 1.024 -0.226 -0.375 0.712 -0.415 0.540 RESID 176 (N): 0.434 -0.168 -0.650 -0.231 -0.169 0.066 RESID 177 (T): 0.813 -0.232 -1.008 -0.090 -0.711 0.167 RESID 178 (L): 0.277 -0.086 ----- -0.798 -1.198 0.143 RESID 179 (Q): -0.396 0.040 0.311 -0.415 -1.317 0.091 RESID 180 (D): 1.688 -0.099 0.434 0.162 -0.902 0.504 RESID 181 (I): 0.776 -0.265 0.893 0.457 0.233 0.473 RESID 182 (I): 2.882 0.009 -0.996 0.620 0.075 0.766 RESID 183 (Q): 0.094 -0.303 -1.072 0.056 -0.425 0.704 RESID 184 (E): -2.463 -0.168 -1.329 -0.845 0.035 0.134 RESID 185 (N): -2.292 -0.229 -0.987 0.894 1.599 -0.494 RESID 186 (F): -0.415 0.406 ----- -1.105 0.941 0.522 RESID 187 (P): ----- -0.116 ----- -0.690 -0.581 ----- RESID 188 (N): ----- -0.016 ----- -0.865 -0.493 ----- RESID 189 (L): 0.574 -0.204 -0.713 -0.850 -0.148 0.081 RESID 190 (A): -1.221 0.034 -0.762 -1.216 0.280 -0.030 RESID 191 (R): -2.241 0.003 -1.764 -0.893 0.140 -0.308 RESID 192 (Q): -1.060 0.008 -1.226 -0.827 0.071 0.032 RESID 193 (A): 0.034 0.142 ----- -0.148 2.051 -0.048 RESID 194 (N): ----- -0.192 ----- 0.311 -0.295 ----- RESID 195 (V): -1.004 -0.341 -0.453 0.437 -0.131 0.540 RESID 196 (Q): -2.742 -0.167 0.379 0.594 0.340 -0.630 RESID 197 (I): 0.232 -0.178 -0.354 0.195 0.690 0.155 RESID 198 (Q): -0.186 -0.141 -0.386 0.039 -0.530 0.522 RESID 199 (E): -0.489 -0.165 -1.155 -0.550 -0.238 -0.150 RESID 200 (I): -0.234 0.197 -1.619 -0.490 0.132 -0.115 RESID 201 (Q): -2.815 -0.225 1.419 0.334 -0.408 -0.051 RESID 202 (R): -0.904 0.142 -0.101 -0.275 -0.409 0.317 RESID 203 (T): -4.010 -0.359 ----- -1.689 -0.235 -0.438 RESID 204 (P): ----- 0.020 ----- 0.126 0.671 ----- RESID 205 (Q): ----- -0.167 ----- -0.906 0.906 ----- RESID 206 (R): -0.596 0.090 ----- -0.943 1.416 -0.974 RESID 207 (Y): ----- -0.266 ----- 0.673 0.492 ----- RESID 210 (R): ----- ----- ----- 0.973 -0.802 ----- RESID 211 (R): ----- ----- ----- -0.291 0.071 ----- RESID 212 (A): ----- -0.049 ----- -0.234 0.662 ----- RESID 213 (T): -2.048 0.078 ----- -0.934 0.570 -0.359 RESID 214 (P): ----- -0.064 ----- -0.130 0.030 ----- RESID 215 (R): 1.778 -0.270 1.561 0.318 -0.045 0.507 RESID 216 (H): 3.453 -0.140 ----- -0.117 -0.543 0.983 RESID 217 (I): -0.764 0.010 ----- -1.150 1.565 -0.009 RESID 218 (I): -2.441 0.070 0.129 0.535 0.628 0.426 RESID 219 (V): -1.837 0.063 -1.341 -1.196 1.010 0.119 RESID 220 (R): -0.158 -0.291 0.560 -0.185 0.794 0.022 RESID 221 (F): 2.458 0.042 -1.007 0.081 0.184 0.747 RESID 222 (T): -2.437 -0.303 -0.218 0.248 -0.882 -0.232 RESID 223 (K): -3.044 0.051 ----- -0.851 0.448 -0.179 RESID 224 (V): ----- 0.130 ----- -0.726 -0.427 ----- RESID 225 (E): 0.408 0.151 -0.111 -0.169 -0.389 0.889 RESID 226 (M): -1.040 -0.163 -0.665 -0.625 -0.875 0.084 RESID 227 (K): 0.248 0.084 -0.982 -0.110 -0.803 -0.519 RESID 228 (E): -2.344 -0.117 0.807 -0.530 -0.560 -0.119 RESID 229 (K): -0.523 -0.143 0.820 0.521 0.353 0.362 RESID 230 (M): -0.459 -0.258 -1.116 -0.262 -0.776 0.277 RESID 231 (L): -0.393 -0.028 0.521 -0.200 0.063 0.107 RESID 232 (R): -0.010 -0.002 0.139 -0.095 -0.369 0.258 RESID 233 (A): 0.767 -0.007 1.139 -0.163 -0.562 -0.122 RESID 234 (A): -0.894 -0.313 0.855 0.215 0.605 0.467 RESID 235 (R): 1.293 -0.015 0.076 -0.240 -0.760 0.286 RESID 236 (E): 0.460 -0.213 -0.758 0.106 -0.064 0.250 RESID 237 (K): 0.429 0.065 0.141 0.482 0.467 -0.135 RESID 238 (G): 0.973 ----- -1.072 0.458 ----- -0.158 RESID 239 (R): 0.872 -0.214 -0.575 0.191 -0.282 -0.366 RESID 240 (V): -1.145 -0.382 0.264 0.334 0.307 0.076 RESID 241 (T): -3.845 0.008 0.504 -0.485 0.715 0.381 RESID 242 (L): -5.754 -0.209 ----- 0.077 -0.139 0.034 RESID 243 (K): ----- -0.144 ----- -1.322 -1.203 2.378 RESID 244 (G): 24.392 ----- -1.041 -0.080 ----- 0.588 RESID 245 (K): 1.476 -0.140 ----- -0.175 -0.450 -0.009 RESID 246 (P): ----- 0.002 ----- 0.767 0.388 ----- RESID 247 (I): 1.148 -0.028 -0.267 0.339 -0.103 0.165 RESID 248 (R): -1.871 -0.143 -0.783 0.096 0.346 0.176 RESID 249 (L): -0.498 -0.060 -1.049 -0.056 -0.146 0.042 RESID 250 (T): -1.244 -0.123 -0.158 -1.494 -0.627 0.199 RESID 251 (V): 1.961 -0.018 0.563 0.231 -0.979 -0.050 RESID 252 (D): ----- -0.434 ----- 3.036 0.243 ----- RESID 254 (S): ----- -0.274 ----- -0.079 -0.521 ----- RESID 255 (A): ----- -0.198 ----- 0.689 -0.623 ----- RESID 256 (E): 0.145 -0.028 0.842 0.275 -0.234 0.634 RESID 257 (T): 3.273 -0.114 -0.838 -0.719 -0.129 0.367 RESID 258 (L): 1.323 -0.101 ----- 0.154 0.266 0.707 RESID 259 (Q): 0.442 0.038 -0.591 -0.503 -1.081 0.249 RESID 260 (A): -0.326 0.045 0.609 -0.486 -0.256 -0.137 RESID 261 (R): -1.060 -0.275 0.280 0.993 -0.433 0.320 RESID 262 (R): 3.060 -0.166 0.579 0.277 -0.210 0.144 RESID 263 (E): -1.507 -0.081 -0.949 -0.672 0.323 0.047 RESID 264 (W): -4.826 0.285 -0.891 -0.998 2.849 -0.827 RESID 265 (G): -1.206 ----- -0.599 1.070 ----- -0.101 RESID 266 (P): ----- 0.037 ----- -0.157 0.689 ----- RESID 267 (I): -0.016 -0.285 -1.574 0.042 0.852 -0.162 RESID 268 (F): 0.695 -0.532 -0.802 0.002 0.660 0.701 RESID 269 (N): -2.549 -0.175 0.196 -0.187 -0.668 0.515 RESID 270 (I): 0.750 0.135 -0.493 -0.814 0.934 -0.517 RESID 271 (L): -2.492 0.178 0.241 -0.959 0.107 0.038 RESID 272 (K): 0.519 -0.006 1.593 -1.483 0.106 0.971 RESID 273 (E): 0.939 -0.127 -1.175 -0.330 -0.289 0.077 RESID 274 (K): -1.281 -0.096 -0.830 -1.601 -1.153 -0.181 RESID 275 (N): -3.478 0.261 -0.084 0.560 -0.496 -0.540 RESID 276 (F): -1.919 -0.141 -2.417 0.180 -0.882 -0.194 RESID 277 (Q): -1.580 -0.181 -1.643 0.085 0.043 0.062 RESID 278 (P): ----- 0.561 ----- -0.613 1.413 ----- RESID 279 (R): -6.715 -0.387 -0.141 0.526 0.788 -0.120 RESID 280 (I): -0.089 -0.065 -0.242 -0.043 -0.974 0.101 RESID 281 (S): 2.341 -0.113 -0.556 0.221 -0.492 0.674 RESID 282 (Y): -3.929 -0.037 ----- -1.390 0.379 -0.323 RESID 283 (P): ----- 0.332 ----- -0.138 0.523 ----- RESID 284 (A): 8.914 -0.244 -0.368 -0.084 0.001 0.275 RESID 285 (K): 2.085 0.379 0.453 -0.199 -0.270 0.862 RESID 286 (L): 1.286 0.059 0.260 -0.014 -1.857 -0.014 RESID 287 (S): -0.020 0.410 0.708 -0.739 1.817 0.639 RESID 288 (F): -5.687 -0.652 -1.308 0.596 -3.017 -0.124 RESID 289 (I): -2.146 -0.286 0.432 -0.547 -1.112 0.378 RESID 290 (S): -0.005 0.006 -0.239 -0.157 -1.452 -0.012 RESID 291 (E): 1.930 -0.177 0.574 0.398 -2.284 0.184 RESID 292 (G): 24.558 ----- ----- 0.393 ----- 0.149 RESID 293 (E): -0.496 -0.097 -1.413 -0.270 0.982 -0.363 RESID 294 (I): 1.144 -0.421 -1.195 1.961 0.156 -0.125 RESID 295 (K): 1.108 -0.308 -0.485 -0.766 -0.040 0.064 RESID 296 (Y): -5.029 -0.140 0.150 -0.218 0.479 -0.484 RESID 297 (F): -1.913 -0.259 0.208 0.210 0.005 0.617 RESID 298 (I): -0.391 0.070 -1.094 -0.645 -0.525 -0.185 RESID 299 (D): -4.029 -0.496 -1.154 0.184 -0.964 -0.332 RESID 300 (K): -5.080 -0.137 -0.028 0.048 0.553 -0.219 RESID 301 (Q): 2.898 -0.260 -0.466 -0.027 -0.887 0.253 RESID 302 (M): 0.378 0.139 1.304 -0.095 0.744 0.779 RESID 303 (L): 0.328 0.601 ----- -0.803 -0.362 -0.144 RESID 304 (R): 1.795 -0.118 0.482 0.227 0.202 0.993 RESID 305 (D): -0.692 -0.161 0.475 0.279 -0.438 0.426 RESID 306 (F): 2.516 -0.064 ----- 0.012 1.070 -0.116 RESID 307 (V): -5.553 0.220 -0.886 -2.002 -0.211 0.112 RESID 308 (T): 0.602 -0.335 -0.896 1.092 0.748 -0.524 RESID 309 (T): -5.417 -0.025 ----- -0.756 -1.212 -0.919 RESID 310 (R): 0.840 -0.030 -0.438 -0.964 0.010 -0.665 RESID 311 (P): ----- -0.176 ----- 0.140 0.423 ----- RESID 312 (A): ----- -0.228 ----- 0.262 -0.323 ----- RESID 313 (L): -0.676 -0.080 -0.105 -0.892 0.969 -0.617 RESID 314 (K): 0.995 -0.461 -0.611 0.175 -1.024 0.845 RESID 315 (E): -3.652 -0.147 -0.537 -0.236 -0.137 0.013 RESID 316 (L): -2.525 0.007 0.453 -0.866 0.822 -0.376 RESID 317 (L): -2.472 0.122 -1.013 -0.916 1.526 -0.218 RESID 318 (K): -1.266 0.008 -0.526 0.277 -0.416 -0.406 RESID 319 (E): 2.466 -0.034 1.657 0.584 -0.172 -0.418 RESID 320 (A): 1.993 -0.010 -0.533 -0.822 -0.505 0.576 RESID 321 (L): -0.126 0.106 -0.638 -1.565 0.394 0.034 RESID 322 (N): 4.005 0.071 ----- -0.174 1.368 0.053 RESID 323 (M): ----- ----- ----- -0.917 0.285 ----- RESID 324 (E): 2.280 -0.077 ----- 0.192 -0.655 0.266 RESID 325 (R): ----- ----- ----- -0.260 0.614 ----- RESID 326 (N): 3.498 ----- ----- 1.639 ----- -0.562 RESID 327 (N): ----- -0.356 ----- 0.426 0.302 ----- RESID 328 (R): 6.449 -0.015 ----- -0.248 0.579 -0.251 DATA CS_STAT_INFO N RMS: 3.805 ppm Count: 140 Average Difference: -0.061 +/- 3.818 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 172 Average Difference: 0.067 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 117 Average Difference: 0.264 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 0.718 ppm Count: 170 Average Difference: 0.143 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 162 Average Difference: 0.047 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 141 Average Difference: -0.107 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.597 -0.327 RESID 157 (N): HA 5.120 5.120 5.929 -0.809 RESID 157 (N): C 175.250 175.250 174.448 0.802 RESID 157 (N): CA 52.680 52.680 52.767 -0.087 RESID 157 (N): CB 40.270 40.270 41.871 -1.601 RESID 158 (L): N 120.760 120.760 123.153 -2.393 RESID 158 (L): HA 4.630 4.630 4.740 -0.110 RESID 158 (L): CA 54.780 54.780 53.685 1.095 RESID 158 (L): CB 44.390 44.390 46.493 -2.103 RESID 158 (L): H 8.760 8.760 9.165 -0.405 RESID 159 (R): HA 5.330 5.330 4.750 0.580 RESID 159 (R): C 174.330 174.330 174.523 -0.193 RESID 159 (R): CA 54.020 54.020 54.927 -0.907 RESID 159 (R): CB 33.450 33.450 31.935 1.515 RESID 160 (L): N 122.550 122.550 127.331 -4.781 RESID 160 (L): HA 5.050 5.050 4.787 0.263 RESID 160 (L): C 176.470 176.470 174.370 2.100 RESID 160 (L): CA 52.990 52.990 54.114 -1.124 RESID 160 (L): CB 43.380 43.380 44.851 -1.471 RESID 160 (L): H 9.360 9.360 8.366 0.994 RESID 161 (I): N 127.980 127.980 126.471 1.509 RESID 161 (I): HA 3.920 3.920 4.190 -0.270 RESID 161 (I): C 175.320 175.320 175.356 -0.036 RESID 161 (I): CA 61.620 61.620 60.503 1.117 RESID 161 (I): CB 40.410 40.410 39.887 0.523 RESID 161 (I): H 9.240 9.240 8.511 0.729 RESID 162 (G): N 115.560 115.560 113.514 2.046 RESID 162 (G): C 174.730 174.730 173.832 0.898 RESID 162 (G): CA 44.590 44.590 44.655 -0.065 RESID 162 (G): H 8.920 8.920 8.791 0.129 RESID 163 (V): N 125.950 125.950 121.504 4.446 RESID 163 (V): HA 3.840 3.840 4.358 -0.518 RESID 163 (V): CA 60.420 60.420 59.645 0.775 RESID 163 (V): CB 30.810 30.810 32.553 -1.743 RESID 163 (V): H 8.840 8.840 8.118 0.722 RESID 164 (P): HA 4.050 4.050 4.352 -0.302 RESID 164 (P): CA 63.600 63.600 62.874 0.726 RESID 164 (P): CB 32.150 32.150 32.088 0.062 RESID 165 (E): N 123.600 123.600 119.726 3.874 RESID 165 (E): HA 4.270 4.270 4.592 -0.322 RESID 165 (E): C 176.190 176.190 176.645 -0.455 RESID 165 (E): CA 56.420 56.420 55.592 0.828 RESID 165 (E): CB 29.980 29.980 32.101 -2.121 RESID 165 (E): H 8.650 8.650 8.454 0.196 RESID 166 (S): N 117.060 117.060 116.091 0.969 RESID 166 (S): HA 4.520 4.520 4.781 -0.261 RESID 166 (S): CA 57.080 57.080 56.480 0.600 RESID 166 (S): CB 64.540 64.540 64.954 -0.413 RESID 166 (S): H 8.570 8.570 8.567 0.003 RESID 167 (D): HA 4.240 4.240 4.462 -0.222 RESID 167 (D): CA 55.900 55.900 56.463 -0.563 RESID 167 (D): CB 40.350 40.350 40.854 -0.504 RESID 168 (V): N 114.670 114.670 115.287 -0.617 RESID 168 (V): HA 4.110 4.110 4.386 -0.276 RESID 168 (V): C 175.330 175.330 175.741 -0.411 RESID 168 (V): CA 60.990 60.990 60.953 0.037 RESID 168 (V): CB 31.920 31.920 32.147 -0.227 RESID 168 (V): H 7.670 7.670 7.373 0.297 RESID 169 (E): N 124.450 124.450 121.001 3.449 RESID 169 (E): HA 3.900 3.900 4.160 -0.260 RESID 169 (E): C 174.200 174.200 175.642 -1.442 RESID 169 (E): CA 57.700 57.700 57.157 0.543 RESID 169 (E): CB 31.530 31.530 30.919 0.611 RESID 169 (E): H 7.900 7.900 7.713 0.187 RESID 170 (N): N 121.180 121.180 121.394 -0.214 RESID 170 (N): HA 4.810 4.810 4.863 -0.053 RESID 170 (N): CA 51.390 51.390 52.176 -0.786 RESID 170 (N): CB 39.120 39.120 40.363 -1.243 RESID 170 (N): H 7.230 7.230 7.995 -0.765 RESID 171 (G): CA 47.640 47.640 47.305 0.335 RESID 172 (T): N 117.710 117.710 118.620 -0.910 RESID 172 (T): HA 3.940 3.940 3.869 0.071 RESID 172 (T): C 175.870 175.870 176.806 -0.936 RESID 172 (T): CA 65.440 65.440 66.095 -0.655 RESID 172 (T): CB 68.690 68.690 68.612 0.077 RESID 172 (T): H 7.810 7.810 7.865 -0.055 RESID 173 (K): N 122.140 122.140 122.005 0.135 RESID 173 (K): HA 4.090 4.090 3.996 0.094 RESID 173 (K): C 179.550 179.550 179.014 0.536 RESID 173 (K): CA 58.490 58.490 59.549 -1.059 RESID 173 (K): CB 32.340 32.340 32.277 0.063 RESID 173 (K): H 8.060 8.060 7.829 0.231 RESID 174 (L): N 121.140 121.140 120.060 1.080 RESID 174 (L): HA 3.880 3.880 3.943 -0.063 RESID 174 (L): C 178.410 178.410 179.173 -0.763 RESID 174 (L): CA 58.160 58.160 58.058 0.102 RESID 174 (L): CB 42.330 42.330 41.852 0.478 RESID 174 (L): H 8.220 8.220 7.955 0.265 RESID 175 (E): N 119.870 119.870 118.670 1.200 RESID 175 (E): HA 3.640 3.640 3.859 -0.219 RESID 175 (E): C 178.860 178.860 179.232 -0.372 RESID 175 (E): CA 60.410 60.410 59.692 0.718 RESID 175 (E): CB 28.870 28.870 29.248 -0.378 RESID 175 (E): H 8.440 8.440 7.919 0.521 RESID 176 (N): N 118.290 118.290 118.167 0.123 RESID 176 (N): HA 4.330 4.330 4.493 -0.163 RESID 176 (N): C 177.110 177.110 177.875 -0.765 RESID 176 (N): CA 55.810 55.810 56.089 -0.279 RESID 176 (N): CB 37.860 37.860 38.037 -0.177 RESID 176 (N): H 8.100 8.100 8.038 0.062 RESID 177 (T): N 119.380 119.380 118.533 0.847 RESID 177 (T): HA 3.880 3.880 4.090 -0.210 RESID 177 (T): C 175.580 175.580 176.560 -0.980 RESID 177 (T): CA 66.790 66.790 66.915 -0.125 RESID 177 (T): CB 67.950 67.950 68.681 -0.731 RESID 177 (T): H 8.260 8.260 8.163 0.097 RESID 178 (L): N 121.970 121.970 121.596 0.374 RESID 178 (L): HA 3.900 3.900 3.961 -0.061 RESID 178 (L): CA 57.640 57.640 58.363 -0.723 RESID 178 (L): CB 40.560 40.560 41.790 -1.230 RESID 178 (L): H 7.850 7.850 7.643 0.207 RESID 179 (Q): N 118.290 118.290 118.552 -0.262 RESID 179 (Q): HA 3.950 3.950 3.954 -0.004 RESID 179 (Q): C 178.520 178.520 178.246 0.274 RESID 179 (Q): CA 58.960 58.960 58.987 -0.027 RESID 179 (Q): CB 27.090 27.090 28.080 -0.990 RESID 179 (Q): H 7.930 7.930 7.868 0.062 RESID 180 (D): N 121.570 121.570 120.394 1.176 RESID 180 (D): HA 4.300 4.300 4.354 -0.054 RESID 180 (D): C 179.320 179.320 178.831 0.489 RESID 180 (D): CA 57.470 57.470 57.491 -0.021 RESID 180 (D): CB 39.560 39.560 40.432 -0.872 RESID 180 (D): H 8.450 8.450 8.074 0.376 RESID 181 (I): N 121.280 121.280 120.538 0.742 RESID 181 (I): HA 3.340 3.340 3.602 -0.262 RESID 181 (I): C 179.000 179.000 178.110 0.890 RESID 181 (I): CA 65.760 65.760 65.377 0.383 RESID 181 (I): CB 38.060 38.060 37.855 0.206 RESID 181 (I): H 8.150 8.150 7.698 0.452 RESID 182 (I): N 122.660 122.660 119.716 2.944 RESID 182 (I): HA 3.630 3.630 3.669 -0.039 RESID 182 (I): C 177.360 177.360 178.378 -1.018 RESID 182 (I): CA 66.280 66.280 65.638 0.643 RESID 182 (I): CB 37.650 37.650 37.565 0.085 RESID 182 (I): H 8.330 8.330 7.578 0.752 RESID 183 (Q): N 118.280 118.280 118.249 0.031 RESID 183 (Q): HA 3.700 3.700 3.996 -0.296 RESID 183 (Q): C 177.200 177.200 178.314 -1.114 RESID 183 (Q): CA 58.800 58.800 58.747 0.053 RESID 183 (Q): CB 28.150 28.150 28.552 -0.402 RESID 183 (Q): H 8.500 8.500 7.809 0.691 RESID 184 (E): N 116.240 116.240 118.336 -2.096 RESID 184 (E): HA 3.870 3.870 4.053 -0.183 RESID 184 (E): C 176.710 176.710 178.213 -1.503 RESID 184 (E): CA 58.080 58.080 58.699 -0.619 RESID 184 (E): CB 29.910 29.910 29.804 0.106 RESID 184 (E): H 8.040 8.040 7.942 0.098 RESID 185 (N): N 111.370 111.370 114.319 -2.949 RESID 185 (N): HA 4.450 4.450 4.584 -0.134 RESID 185 (N): C 173.760 173.760 175.108 -1.348 RESID 185 (N): CA 54.800 54.800 53.931 0.869 RESID 185 (N): CB 41.800 41.800 40.632 1.168 RESID 185 (N): H 7.110 7.110 7.568 -0.458 RESID 186 (F): N 117.200 117.200 118.609 -1.409 RESID 186 (F): HA 5.490 5.490 5.025 0.465 RESID 186 (F): CA 52.530 52.530 53.985 -1.455 RESID 186 (F): CB 38.990 38.990 38.017 0.973 RESID 186 (F): H 8.490 8.490 7.954 0.536 RESID 187 (P): HA 4.140 4.140 4.244 -0.104 RESID 187 (P): CA 65.140 65.140 65.870 -0.730 RESID 187 (P): CB 31.470 31.470 32.025 -0.555 RESID 188 (N): HA 4.430 4.430 4.444 -0.014 RESID 188 (N): CA 55.450 55.450 56.338 -0.888 RESID 188 (N): CB 37.420 37.420 37.919 -0.499 RESID 189 (L): N 121.260 121.260 120.557 0.703 RESID 189 (L): HA 4.060 4.060 3.971 0.089 RESID 189 (L): C 178.180 178.180 178.301 -0.121 RESID 189 (L): CA 56.850 56.850 57.769 -0.919 RESID 189 (L): CB 41.830 41.830 41.761 0.069 RESID 189 (L): H 7.710 7.710 7.582 0.128 RESID 190 (A): N 120.060 120.060 121.291 -1.231 RESID 190 (A): HA 4.060 4.060 4.028 0.032 RESID 190 (A): C 178.270 178.270 179.175 -0.905 RESID 190 (A): CA 53.730 53.730 54.921 -1.191 RESID 190 (A): CB 18.650 18.650 18.287 0.363 RESID 190 (A): H 7.790 7.790 7.809 -0.019 RESID 191 (R): N 115.850 115.850 117.780 -1.930 RESID 191 (R): HA 4.110 4.110 4.071 0.039 RESID 191 (R): C 177.200 177.200 179.178 -1.978 RESID 191 (R): CA 57.280 57.280 58.401 -1.121 RESID 191 (R): CB 30.360 30.360 30.322 0.038 RESID 191 (R): H 7.490 7.490 7.890 -0.400 RESID 192 (Q): N 117.100 117.100 118.369 -1.269 RESID 192 (Q): HA 4.110 4.110 4.124 -0.014 RESID 192 (Q): C 175.680 175.680 176.827 -1.147 RESID 192 (Q): CA 56.530 56.530 57.509 -0.979 RESID 192 (Q): CB 29.280 29.280 29.114 0.166 RESID 192 (Q): H 7.740 7.740 7.729 0.011 RESID 193 (A): N 120.830 120.830 119.354 1.476 RESID 193 (A): HA 4.160 4.160 4.014 0.146 RESID 193 (A): CA 52.540 52.540 52.633 -0.093 RESID 193 (A): CB 19.200 19.200 17.050 2.150 RESID 193 (A): H 7.920 7.920 7.944 -0.024 RESID 194 (N): HA 4.560 4.560 4.780 -0.220 RESID 194 (N): CA 53.010 53.010 53.066 -0.056 RESID 194 (N): CB 38.280 38.280 39.272 -0.992 RESID 195 (V): N 119.820 119.820 120.571 -0.751 RESID 195 (V): HA 3.890 3.890 4.234 -0.344 RESID 195 (V): C 174.930 174.930 175.370 -0.440 RESID 195 (V): CA 62.620 62.620 61.754 0.866 RESID 195 (V): CB 31.960 31.960 32.683 -0.723 RESID 195 (V): H 8.180 8.180 7.648 0.532 RESID 196 (Q): N 124.940 124.940 127.702 -2.762 RESID 196 (Q): HA 4.470 4.470 4.737 -0.267 RESID 196 (Q): C 175.260 175.260 174.739 0.521 RESID 196 (Q): CA 55.150 55.150 54.522 0.628 RESID 196 (Q): CB 30.410 30.410 31.027 -0.617 RESID 196 (Q): H 8.130 8.130 8.290 -0.160 RESID 197 (I): N 125.340 125.340 125.445 -0.105 RESID 197 (I): HA 3.940 3.940 4.201 -0.261 RESID 197 (I): C 175.050 175.050 175.499 -0.449 RESID 197 (I): CA 61.150 61.150 61.079 0.071 RESID 197 (I): CB 39.650 39.650 39.165 0.485 RESID 197 (I): H 8.900 8.900 8.820 0.080 RESID 198 (Q): N 126.980 126.980 127.252 -0.272 RESID 198 (Q): HA 4.180 4.180 4.297 -0.117 RESID 198 (Q): C 175.360 175.360 175.856 -0.496 RESID 198 (Q): CA 56.700 56.700 56.921 -0.221 RESID 198 (Q): CB 30.360 30.360 30.857 -0.497 RESID 198 (Q): H 9.020 9.020 8.467 0.553 RESID 199 (E): N 116.650 116.650 117.334 -0.684 RESID 199 (E): HA 4.420 4.420 4.598 -0.178 RESID 199 (E): C 172.930 172.930 174.126 -1.196 RESID 199 (E): CA 55.470 55.470 55.986 -0.515 RESID 199 (E): CB 33.650 33.650 34.073 -0.423 RESID 199 (E): H 7.570 7.570 7.590 -0.020 RESID 200 (I): N 122.690 122.690 123.023 -0.333 RESID 200 (I): HA 5.050 5.050 4.846 0.204 RESID 200 (I): C 172.540 172.540 174.536 -1.996 RESID 200 (I): CA 59.770 59.770 60.304 -0.534 RESID 200 (I): CB 40.760 40.760 40.459 0.301 RESID 200 (I): H 8.460 8.460 8.667 -0.207 RESID 201 (Q): N 120.700 120.700 122.949 -2.249 RESID 201 (Q): HA 4.550 4.550 4.805 -0.255 RESID 201 (Q): C 174.830 174.830 174.162 0.668 RESID 201 (Q): CA 54.680 54.680 53.490 1.190 RESID 201 (Q): CB 32.480 32.480 33.049 -0.569 RESID 201 (Q): H 8.240 8.240 8.255 -0.015 RESID 202 (R): N 121.290 121.290 121.160 0.130 RESID 202 (R): HA 4.890 4.890 4.776 0.114 RESID 202 (R): C 175.650 175.650 175.832 -0.182 RESID 202 (R): CA 55.380 55.380 55.266 0.114 RESID 202 (R): CB 30.700 30.700 31.470 -0.770 RESID 202 (R): H 8.790 8.790 8.620 0.170 RESID 203 (T): N 115.260 115.260 118.402 -3.142 RESID 203 (T): HA 4.560 4.560 4.934 -0.374 RESID 203 (T): CA 56.920 56.920 58.661 -1.741 RESID 203 (T): CB 71.090 71.090 71.430 -0.340 RESID 203 (T): H 8.110 8.110 8.571 -0.461 RESID 204 (P): HA 4.820 4.820 4.736 0.084 RESID 204 (P): CA 62.930 62.930 62.851 0.079 RESID 204 (P): CB 34.070 34.070 33.188 0.882 RESID 205 (Q): HA 3.870 3.870 4.024 -0.154 RESID 205 (Q): CA 58.040 58.040 58.814 -0.774 RESID 205 (Q): CB 28.940 28.940 28.742 0.198 RESID 206 (R): N 117.790 117.790 117.182 0.608 RESID 206 (R): HA 4.310 4.310 4.293 0.017 RESID 206 (R): CA 55.110 55.110 55.409 -0.299 RESID 206 (R): CB 31.260 31.260 28.980 2.280 RESID 206 (R): H 7.640 7.640 8.129 -0.489 RESID 207 (Y): HA 4.290 4.290 4.408 -0.118 RESID 207 (Y): CA 57.400 57.400 58.791 -1.391 RESID 207 (Y): CB 38.950 38.950 38.717 0.234 RESID 210 (R): CA 58.800 58.800 58.446 0.354 RESID 210 (R): CB 29.770 29.770 30.491 -0.722 RESID 211 (R): CA 55.850 55.850 55.904 -0.054 RESID 211 (R): CB 30.960 30.960 29.680 1.280 RESID 212 (A): HA 4.180 4.180 4.198 -0.018 RESID 212 (A): CA 53.280 53.280 53.606 -0.326 RESID 212 (A): CB 19.420 19.420 19.357 0.063 RESID 213 (T): N 110.780 110.780 109.897 0.883 RESID 213 (T): HA 4.590 4.590 4.685 -0.095 RESID 213 (T): CA 58.410 58.410 58.363 0.047 RESID 213 (T): CB 69.580 69.580 69.992 -0.412 RESID 213 (T): H 7.390 7.390 7.571 -0.181 RESID 214 (P): HA 4.430 4.430 4.541 -0.111 RESID 214 (P): CA 62.370 62.370 62.461 -0.091 RESID 214 (P): CB 32.860 32.860 32.256 0.604 RESID 215 (R): N 123.370 123.370 124.989 -1.619 RESID 215 (R): HA 4.070 4.070 4.298 -0.228 RESID 215 (R): C 178.150 178.150 176.010 2.140 RESID 215 (R): CA 56.830 56.830 55.859 0.971 RESID 215 (R): CB 31.130 31.130 31.375 -0.245 RESID 215 (R): H 9.080 9.080 8.384 0.696 RESID 216 (H): N 122.770 122.770 118.062 4.708 RESID 216 (H): HA 4.680 4.680 4.741 -0.061 RESID 216 (H): CA 55.150 55.150 55.117 0.033 RESID 216 (H): CB 32.350 32.350 32.280 0.070 RESID 216 (H): H 8.970 8.970 7.937 1.033 RESID 217 (I): N 119.380 119.380 121.841 -2.461 RESID 217 (I): HA 4.560 4.560 4.558 0.002 RESID 217 (I): CA 59.680 59.680 60.953 -1.273 RESID 217 (I): CB 41.330 41.330 39.404 1.926 RESID 217 (I): H 8.240 8.240 8.314 -0.074 RESID 218 (I): N 124.610 124.610 127.658 -3.048 RESID 218 (I): HA 4.890 4.890 4.840 0.050 RESID 218 (I): C 175.090 175.090 175.001 0.089 RESID 218 (I): CA 58.820 58.820 58.693 0.127 RESID 218 (I): CB 39.100 39.100 38.217 0.883 RESID 218 (I): H 8.990 8.990 8.483 0.507 RESID 219 (V): N 125.660 125.660 126.838 -1.178 RESID 219 (V): HA 4.370 4.370 4.486 -0.116 RESID 219 (V): C 173.230 173.230 174.362 -1.132 RESID 219 (V): CA 60.060 60.060 60.694 -0.633 RESID 219 (V): CB 34.560 34.560 33.350 1.210 RESID 219 (V): H 8.790 8.790 8.586 0.204 RESID 220 (R): N 126.240 126.240 127.526 -1.286 RESID 220 (R): HA 4.670 4.670 4.869 -0.199 RESID 220 (R): C 175.790 175.790 174.752 1.038 RESID 220 (R): CA 54.390 54.390 54.412 -0.022 RESID 220 (R): CB 32.380 32.380 32.270 0.110 RESID 220 (R): H 8.640 8.640 8.595 0.045 RESID 221 (F): N 126.560 126.560 126.106 0.454 RESID 221 (F): HA 4.790 4.790 4.757 0.033 RESID 221 (F): C 175.590 175.590 176.575 -0.985 RESID 221 (F): CA 58.290 58.290 58.079 0.211 RESID 221 (F): CB 40.760 40.760 40.568 0.192 RESID 221 (F): H 9.250 9.250 8.469 0.781 RESID 222 (T): N 114.780 114.780 116.253 -1.473 RESID 222 (T): HA 3.900 3.900 4.155 -0.255 RESID 222 (T): C 174.910 174.910 175.206 -0.296 RESID 222 (T): CA 65.610 65.610 65.290 0.320 RESID 222 (T): CB 68.390 68.390 69.419 -1.029 RESID 222 (T): H 8.290 8.290 8.329 -0.039 RESID 223 (K): N 118.710 118.710 121.475 -2.765 RESID 223 (K): HA 4.740 4.740 4.629 0.111 RESID 223 (K): CA 54.130 54.130 54.853 -0.723 RESID 223 (K): CB 33.910 33.910 34.007 -0.097 RESID 223 (K): H 7.900 7.900 8.064 -0.164 RESID 224 (V): HA 3.800 3.800 3.666 0.134 RESID 224 (V): CA 65.400 65.400 65.966 -0.565 RESID 224 (V): CB 31.490 31.490 31.383 0.107 RESID 225 (E): N 120.080 120.080 120.514 -0.434 RESID 225 (E): HA 4.060 4.060 4.001 0.059 RESID 225 (E): C 178.150 178.150 178.583 -0.433 RESID 225 (E): CA 58.950 58.950 59.418 -0.468 RESID 225 (E): CB 28.640 28.640 28.985 -0.345 RESID 225 (E): H 9.190 9.190 8.701 0.489 RESID 226 (M): N 118.130 118.130 118.713 -0.583 RESID 226 (M): HA 3.900 3.900 3.998 -0.098 RESID 226 (M): C 176.870 176.870 177.689 -0.819 RESID 226 (M): CA 57.190 57.190 58.722 -1.532 RESID 226 (M): CB 31.280 31.280 32.238 -0.958 RESID 226 (M): H 7.470 7.470 7.354 0.116 RESID 227 (K): N 119.370 119.370 119.031 0.339 RESID 227 (K): HA 3.390 3.390 3.337 0.053 RESID 227 (K): C 177.370 177.370 178.354 -0.984 RESID 227 (K): CA 59.480 59.480 59.504 -0.024 RESID 227 (K): CB 31.260 31.260 32.076 -0.816 RESID 227 (K): H 6.980 6.980 7.501 -0.521 RESID 228 (E): N 116.640 116.640 119.025 -2.385 RESID 228 (E): HA 3.810 3.810 3.913 -0.103 RESID 228 (E): C 179.260 179.260 178.517 0.743 RESID 228 (E): CA 58.960 58.960 59.608 -0.648 RESID 228 (E): CB 28.920 28.920 29.535 -0.615 RESID 228 (E): H 7.660 7.660 7.856 -0.196 RESID 229 (K): N 118.920 118.920 119.609 -0.689 RESID 229 (K): HA 3.740 3.740 3.925 -0.185 RESID 229 (K): C 179.450 179.450 178.560 0.890 RESID 229 (K): CA 59.730 59.730 58.944 0.786 RESID 229 (K): CB 32.560 32.560 31.891 0.669 RESID 229 (K): H 7.930 7.930 7.610 0.320 RESID 230 (M): N 119.030 119.030 119.418 -0.388 RESID 230 (M): HA 3.480 3.480 3.723 -0.243 RESID 230 (M): C 176.880 176.880 177.962 -1.082 RESID 230 (M): CA 58.520 58.520 58.913 -0.393 RESID 230 (M): CB 31.590 31.590 32.284 -0.694 RESID 230 (M): H 7.740 7.740 7.469 0.271 RESID 231 (L): N 118.880 118.880 119.310 -0.430 RESID 231 (L): HA 3.760 3.760 3.770 -0.010 RESID 231 (L): C 179.130 179.130 178.583 0.547 RESID 231 (L): CA 57.710 57.710 57.941 -0.231 RESID 231 (L): CB 41.520 41.520 41.459 0.061 RESID 231 (L): H 7.840 7.840 7.668 0.172 RESID 232 (R): N 119.170 119.170 119.300 -0.130 RESID 232 (R): HA 3.770 3.770 3.823 -0.053 RESID 232 (R): C 178.200 178.200 178.189 0.011 RESID 232 (R): CA 59.360 59.360 59.531 -0.171 RESID 232 (R): CB 29.720 29.720 30.052 -0.333 RESID 232 (R): H 8.080 8.080 7.873 0.207 RESID 233 (A): N 121.390 121.390 121.029 0.361 RESID 233 (A): HA 3.890 3.890 3.928 -0.038 RESID 233 (A): C 180.430 180.430 179.157 1.273 RESID 233 (A): CA 54.560 54.560 54.776 -0.216 RESID 233 (A): CB 16.910 16.910 17.734 -0.824 RESID 233 (A): H 7.580 7.580 7.652 -0.072 RESID 234 (A): N 120.730 120.730 121.367 -0.637 RESID 234 (A): HA 3.950 3.950 4.255 -0.305 RESID 234 (A): C 179.950 179.950 179.501 0.449 RESID 234 (A): CA 55.420 55.420 55.112 0.308 RESID 234 (A): CB 18.890 18.890 18.454 0.436 RESID 234 (A): H 8.000 8.000 7.552 0.448 RESID 235 (R): N 120.080 120.080 118.084 1.996 RESID 235 (R): HA 3.970 3.970 3.936 0.034 RESID 235 (R): C 178.900 178.900 178.862 0.038 RESID 235 (R): CA 59.090 59.090 59.400 -0.310 RESID 235 (R): CB 29.500 29.500 30.146 -0.646 RESID 235 (R): H 8.140 8.140 7.933 0.207 RESID 236 (E): N 118.410 118.410 118.918 -0.508 RESID 236 (E): HA 3.910 3.910 4.107 -0.197 RESID 236 (E): C 178.010 178.010 178.622 -0.612 RESID 236 (E): CA 58.490 58.490 58.699 -0.209 RESID 236 (E): CB 29.440 29.440 29.755 -0.315 RESID 236 (E): H 8.040 8.040 7.799 0.241 RESID 237 (K): N 118.720 118.720 117.829 0.891 RESID 237 (K): HA 4.200 4.200 4.078 0.122 RESID 237 (K): C 178.260 178.260 177.709 0.551 RESID 237 (K): CA 57.780 57.780 57.507 0.273 RESID 237 (K): CB 33.480 33.480 33.012 0.468 RESID 237 (K): H 7.820 7.820 8.015 -0.195 RESID 238 (G): N 107.260 107.260 106.778 0.482 RESID 238 (G): C 172.950 172.950 173.778 -0.828 RESID 238 (G): CA 46.010 46.010 45.476 0.534 RESID 238 (G): H 8.000 8.000 8.161 -0.161 RESID 239 (R): N 121.760 121.760 120.597 1.163 RESID 239 (R): HA 4.320 4.320 4.490 -0.170 RESID 239 (R): C 173.520 173.520 173.664 -0.144 RESID 239 (R): CA 55.630 55.630 55.516 0.114 RESID 239 (R): CB 31.420 31.420 32.231 -0.811 RESID 239 (R): H 7.410 7.410 7.735 -0.325 RESID 240 (V): N 126.490 126.490 126.305 0.185 RESID 240 (V): HA 4.130 4.130 4.571 -0.441 RESID 240 (V): C 175.120 175.120 174.753 0.367 RESID 240 (V): CA 60.780 60.780 61.602 -0.823 RESID 240 (V): CB 33.570 33.570 34.263 -0.693 RESID 240 (V): H 8.800 8.800 8.625 0.175 RESID 241 (T): N 115.050 115.050 117.798 -2.748 RESID 241 (T): HA 5.040 5.040 5.115 -0.075 RESID 241 (T): C 173.640 173.640 173.176 0.464 RESID 241 (T): CA 59.290 59.290 59.488 -0.198 RESID 241 (T): CB 72.630 72.630 71.848 0.782 RESID 241 (T): H 8.880 8.880 8.443 0.437 RESID 242 (L): N 118.610 118.610 124.034 -5.424 RESID 242 (L): HA 4.500 4.500 4.661 -0.161 RESID 242 (L): CA 53.800 53.800 53.712 0.088 RESID 242 (L): CB 43.920 43.920 44.050 -0.130 RESID 242 (L): H 8.760 8.760 8.737 0.023 RESID 243 (K): HA 3.740 3.740 3.900 -0.160 RESID 243 (K): CA 55.990 55.990 57.472 -1.482 RESID 243 (K): CB 29.030 29.030 31.217 -2.187 RESID 243 (K): H 11.730 11.730 9.305 2.425 RESID 244 (G): N 128.890 128.890 103.336 25.554 RESID 244 (G): C 173.220 173.220 174.807 -1.587 RESID 244 (G): CA 45.100 45.100 45.104 -0.004 RESID 244 (G): H 9.020 9.020 8.180 0.840 RESID 245 (K): N 123.000 123.000 121.982 1.018 RESID 245 (K): HA 4.700 4.700 4.842 -0.142 RESID 245 (K): CA 52.710 52.710 53.055 -0.345 RESID 245 (K): CB 32.510 32.510 33.180 -0.670 RESID 245 (K): H 7.670 7.670 7.722 -0.052 RESID 246 (P): HA 4.540 4.540 4.559 -0.019 RESID 246 (P): CA 63.570 63.570 62.809 0.762 RESID 246 (P): CB 32.180 32.180 31.821 0.359 RESID 247 (I): N 119.200 119.200 118.188 1.012 RESID 247 (I): HA 4.580 4.580 4.550 0.030 RESID 247 (I): C 173.710 173.710 174.001 -0.291 RESID 247 (I): CA 59.500 59.500 59.161 0.339 RESID 247 (I): CB 41.630 41.630 41.482 0.148 RESID 247 (I): H 8.420 8.420 8.263 0.157 RESID 248 (R): N 117.120 117.120 118.895 -1.775 RESID 248 (R): HA 4.690 4.690 4.853 -0.163 RESID 248 (R): C 173.680 173.680 174.394 -0.714 RESID 248 (R): CA 54.840 54.840 54.679 0.161 RESID 248 (R): CB 34.000 34.000 33.173 0.827 RESID 248 (R): H 8.410 8.410 8.165 0.245 RESID 249 (L): N 125.160 125.160 124.846 0.314 RESID 249 (L): HA 5.240 5.240 5.317 -0.077 RESID 249 (L): C 175.560 175.560 176.704 -1.144 RESID 249 (L): CA 53.990 53.990 54.280 -0.290 RESID 249 (L): CB 44.060 44.060 44.178 -0.118 RESID 249 (L): H 8.660 8.660 8.680 -0.020 RESID 250 (T): N 116.470 116.470 116.849 -0.379 RESID 250 (T): HA 4.580 4.580 4.691 -0.111 RESID 250 (T): C 171.980 171.980 172.172 -0.192 RESID 250 (T): CA 59.370 59.370 60.881 -1.511 RESID 250 (T): CB 70.790 70.790 71.031 -0.241 RESID 250 (T): H 8.860 8.860 8.624 0.236 RESID 251 (V): N 117.290 117.290 115.058 2.232 RESID 251 (V): HA 4.550 4.550 4.582 -0.032 RESID 251 (V): C 174.770 174.770 174.345 0.425 RESID 251 (V): CA 60.910 60.910 60.161 0.749 RESID 251 (V): CB 33.870 33.870 34.905 -1.035 RESID 251 (V): H 8.070 8.070 8.217 -0.147 RESID 252 (D): HA 4.300 4.300 4.727 -0.427 RESID 252 (D): CA 55.800 55.800 53.702 2.098 RESID 252 (D): CB 42.700 42.700 41.587 1.113 RESID 254 (S): HA 4.280 4.280 4.544 -0.264 RESID 254 (S): CA 57.590 57.590 57.742 -0.152 RESID 254 (S): CB 63.810 63.810 64.942 -1.132 RESID 255 (A): HA 4.000 4.000 4.172 -0.172 RESID 255 (A): CA 55.220 55.220 54.485 0.735 RESID 255 (A): CB 18.000 18.000 18.749 -0.749 RESID 256 (E): N 118.420 118.420 118.852 -0.432 RESID 256 (E): HA 3.960 3.960 3.972 -0.012 RESID 256 (E): C 179.050 179.050 178.154 0.896 RESID 256 (E): CA 59.690 59.690 59.453 0.237 RESID 256 (E): CB 28.920 28.920 29.205 -0.285 RESID 256 (E): H 8.770 8.770 8.704 0.066 RESID 257 (T): N 119.340 119.340 115.962 3.378 RESID 257 (T): HA 3.900 3.900 3.986 -0.086 RESID 257 (T): C 175.990 175.990 176.666 -0.676 RESID 257 (T): CA 65.720 65.720 66.304 -0.584 RESID 257 (T): CB 67.970 67.970 68.474 -0.504 RESID 257 (T): H 7.980 7.980 7.604 0.376 RESID 258 (L): N 122.650 122.650 120.953 1.697 RESID 258 (L): HA 3.790 3.790 3.890 -0.100 RESID 258 (L): CA 58.310 58.310 57.993 0.317 RESID 258 (L): CB 41.480 41.480 41.290 0.190 RESID 258 (L): H 8.270 8.270 7.560 0.710 RESID 259 (Q): N 119.290 119.290 118.607 0.683 RESID 259 (Q): HA 3.920 3.920 3.839 0.081 RESID 259 (Q): C 177.610 177.610 178.070 -0.460 RESID 259 (Q): CA 58.590 58.590 59.066 -0.476 RESID 259 (Q): CB 27.590 27.590 28.707 -1.117 RESID 259 (Q): H 8.080 8.080 7.844 0.236 RESID 260 (A): N 122.190 122.190 122.026 0.164 RESID 260 (A): HA 3.960 3.960 3.989 -0.029 RESID 260 (A): C 180.380 180.380 179.858 0.522 RESID 260 (A): CA 54.920 54.920 55.203 -0.283 RESID 260 (A): CB 18.150 18.150 18.182 -0.032 RESID 260 (A): H 7.850 7.850 7.868 -0.018 RESID 261 (R): N 116.960 116.960 117.895 -0.935 RESID 261 (R): HA 3.840 3.840 4.089 -0.249 RESID 261 (R): C 179.040 179.040 178.195 0.845 RESID 261 (R): CA 60.420 60.420 59.350 1.070 RESID 261 (R): CB 29.720 29.720 30.151 -0.432 RESID 261 (R): H 8.160 8.160 7.856 0.304 RESID 262 (R): N 120.630 120.630 118.013 2.617 RESID 262 (R): HA 3.950 3.950 4.088 -0.138 RESID 262 (R): C 179.880 179.880 179.409 0.471 RESID 262 (R): CA 59.210 59.210 58.835 0.375 RESID 262 (R): CB 29.950 29.950 30.283 -0.333 RESID 262 (R): H 7.950 7.950 7.771 0.179 RESID 263 (E): N 119.350 119.350 119.833 -0.483 RESID 263 (E): HA 3.920 3.920 4.019 -0.099 RESID 263 (E): C 178.200 178.200 179.108 -0.908 RESID 263 (E): CA 58.360 58.360 59.170 -0.810 RESID 263 (E): CB 29.510 29.510 29.016 0.494 RESID 263 (E): H 8.030 8.030 7.937 0.093 RESID 264 (W): N 115.540 115.540 120.449 -4.909 RESID 264 (W): HA 4.890 4.890 4.643 0.247 RESID 264 (W): C 177.050 177.050 177.753 -0.703 RESID 264 (W): CA 57.260 57.260 58.062 -0.802 RESID 264 (W): CB 31.870 31.870 28.814 3.055 RESID 264 (W): H 7.450 7.450 8.193 -0.743 RESID 265 (G): N 107.210 107.210 108.513 -1.303 RESID 265 (G): C 172.760 172.760 173.351 -0.591 RESID 265 (G): CA 49.140 49.140 48.066 1.074 RESID 265 (G): H 7.900 7.900 8.007 -0.107 RESID 266 (P): HA 4.260 4.260 4.217 0.043 RESID 266 (P): CA 65.730 65.730 65.921 -0.191 RESID 266 (P): CB 32.060 32.060 31.362 0.698 RESID 267 (I): N 117.340 117.340 117.284 0.056 RESID 267 (I): HA 3.380 3.380 3.666 -0.286 RESID 267 (I): C 176.360 176.360 177.951 -1.591 RESID 267 (I): CA 65.110 65.110 65.076 0.034 RESID 267 (I): CB 38.850 38.850 37.985 0.865 RESID 267 (I): H 7.610 7.610 7.747 -0.137 RESID 268 (F): N 120.580 120.580 120.220 0.360 RESID 268 (F): HA 3.420 3.420 3.956 -0.536 RESID 268 (F): C 176.540 176.540 177.185 -0.645 RESID 268 (F): CA 62.420 62.420 62.505 -0.085 RESID 268 (F): CB 39.860 39.860 39.277 0.583 RESID 268 (F): H 8.980 8.980 8.306 0.674 RESID 269 (N): N 115.760 115.760 118.245 -2.485 RESID 269 (N): HA 4.300 4.300 4.461 -0.161 RESID 269 (N): C 177.910 177.910 177.944 -0.034 RESID 269 (N): CA 56.450 56.450 56.395 0.056 RESID 269 (N): CB 37.830 37.830 38.135 -0.305 RESID 269 (N): H 8.610 8.610 8.107 0.503 RESID 270 (I): N 121.250 121.250 121.222 0.028 RESID 270 (I): HA 3.700 3.700 3.673 0.027 RESID 270 (I): C 177.420 177.420 178.112 -0.692 RESID 270 (I): CA 64.800 64.800 65.352 -0.552 RESID 270 (I): CB 38.770 38.770 37.779 0.991 RESID 270 (I): H 7.270 7.270 7.831 -0.561 RESID 271 (L): N 116.960 116.960 119.434 -2.474 RESID 271 (L): HA 3.600 3.600 3.423 0.177 RESID 271 (L): C 178.810 178.810 178.569 0.241 RESID 271 (L): CA 57.030 57.030 58.000 -0.970 RESID 271 (L): CB 41.110 41.110 41.001 0.109 RESID 271 (L): H 7.720 7.720 7.724 -0.004 RESID 272 (K): N 120.260 120.260 119.736 0.524 RESID 272 (K): HA 3.730 3.730 3.770 -0.040 RESID 272 (K): C 180.550 180.550 179.166 1.384 RESID 272 (K): CA 58.460 58.460 59.755 -1.295 RESID 272 (K): CB 32.090 32.090 32.019 0.071 RESID 272 (K): H 8.610 8.610 7.669 0.941 RESID 273 (E): N 120.800 120.800 119.014 1.786 RESID 273 (E): HA 3.980 3.980 4.094 -0.114 RESID 273 (E): C 177.290 177.290 178.462 -1.172 RESID 273 (E): CA 58.640 58.640 58.829 -0.189 RESID 273 (E): CB 29.340 29.340 29.662 -0.322 RESID 273 (E): H 7.810 7.810 7.799 0.011 RESID 274 (K): N 114.830 114.830 116.277 -1.447 RESID 274 (K): HA 4.330 4.330 4.430 -0.100 RESID 274 (K): C 174.790 174.790 175.764 -0.974 RESID 274 (K): CA 53.880 53.880 55.411 -1.531 RESID 274 (K): CB 30.630 30.630 31.935 -1.305 RESID 274 (K): H 7.330 7.330 7.602 -0.272 RESID 275 (N): N 111.200 111.200 114.935 -3.735 RESID 275 (N): HA 4.670 4.670 4.427 0.243 RESID 275 (N): C 175.200 175.200 175.010 0.190 RESID 275 (N): CA 54.950 54.950 54.494 0.456 RESID 275 (N): CB 36.180 36.180 35.999 0.181 RESID 275 (N): H 7.540 7.540 8.047 -0.507 RESID 276 (F): N 114.500 114.500 115.365 -0.865 RESID 276 (F): HA 4.380 4.380 4.504 -0.124 RESID 276 (F): C 173.570 173.570 175.546 -1.976 RESID 276 (F): CA 59.210 59.210 58.182 1.028 RESID 276 (F): CB 39.000 39.000 40.130 -1.130 RESID 276 (F): H 8.180 8.180 8.202 -0.022 RESID 277 (Q): N 112.830 112.830 114.627 -1.797 RESID 277 (Q): HA 3.840 3.840 4.004 -0.164 RESID 277 (Q): C 171.830 171.830 173.293 -1.463 RESID 277 (Q): CA 55.610 55.610 54.882 0.728 RESID 277 (Q): CB 26.720 26.720 26.856 -0.136 RESID 277 (Q): H 8.530 8.530 8.357 0.173 RESID 278 (P): HA 5.360 5.360 4.762 0.598 RESID 278 (P): CA 61.730 61.730 62.676 -0.946 RESID 278 (P): CB 33.230 33.230 32.307 0.923 RESID 279 (R): N 118.070 118.070 123.052 -4.982 RESID 279 (R): HA 4.640 4.640 5.050 -0.410 RESID 279 (R): C 174.520 174.520 174.934 -0.414 RESID 279 (R): CA 55.320 55.320 55.090 0.230 RESID 279 (R): CB 34.640 34.640 35.081 -0.441 RESID 279 (R): H 8.750 8.750 8.753 -0.003 RESID 280 (I): N 123.850 123.850 121.894 1.956 RESID 280 (I): HA 4.950 4.950 5.075 -0.125 RESID 280 (I): C 175.550 175.550 176.270 -0.720 RESID 280 (I): CA 58.940 58.940 58.969 -0.029 RESID 280 (I): CB 38.190 38.190 39.215 -1.025 RESID 280 (I): H 8.650 8.650 8.469 0.181 RESID 281 (S): N 122.920 122.920 120.724 2.196 RESID 281 (S): HA 4.720 4.720 4.917 -0.197 RESID 281 (S): C 172.570 172.570 173.128 -0.558 RESID 281 (S): CA 56.560 56.560 56.653 -0.093 RESID 281 (S): CB 65.420 65.420 66.393 -0.973 RESID 281 (S): H 9.020 9.020 8.494 0.526 RESID 282 (Y): N 122.550 122.550 123.967 -1.417 RESID 282 (Y): HA 4.400 4.400 4.398 0.002 RESID 282 (Y): CA 56.580 56.580 57.635 -1.055 RESID 282 (Y): CB 38.910 38.910 38.748 0.161 RESID 282 (Y): H 8.570 8.570 8.875 -0.305 RESID 283 (P): HA 3.340 3.340 3.082 0.258 RESID 283 (P): CA 64.280 64.280 64.322 -0.042 RESID 283 (P): CB 32.320 32.320 31.586 0.734 RESID 284 (A): N 124.960 124.960 116.748 8.212 RESID 284 (A): HA 4.180 4.180 4.445 -0.265 RESID 284 (A): C 175.250 175.250 175.410 -0.160 RESID 284 (A): CA 51.420 51.420 51.218 0.202 RESID 284 (A): CB 19.180 19.180 18.840 0.340 RESID 284 (A): H 8.100 8.100 7.734 0.366 RESID 285 (K): N 121.790 121.790 119.714 2.076 RESID 285 (K): HA 4.690 4.690 4.316 0.374 RESID 285 (K): C 175.310 175.310 174.853 0.457 RESID 285 (K): CA 55.780 55.780 55.884 -0.104 RESID 285 (K): CB 34.010 34.010 34.249 -0.239 RESID 285 (K): H 8.730 8.730 7.850 0.880 RESID 286 (L): N 126.910 126.910 125.764 1.146 RESID 286 (L): HA 4.580 4.580 4.547 0.033 RESID 286 (L): C 174.700 174.700 174.432 0.268 RESID 286 (L): CA 53.480 53.480 53.354 0.126 RESID 286 (L): CB 42.570 42.570 44.220 -1.650 RESID 286 (L): H 8.050 8.050 8.040 0.010 RESID 287 (S): N 120.460 120.460 120.920 -0.460 RESID 287 (S): HA 5.560 5.560 5.126 0.434 RESID 287 (S): C 173.680 173.680 172.919 0.761 RESID 287 (S): CA 55.410 55.410 56.099 -0.689 RESID 287 (S): CB 67.210 67.210 65.680 1.530 RESID 287 (S): H 9.060 9.060 8.451 0.609 RESID 288 (F): N 111.780 111.780 117.077 -5.297 RESID 288 (F): HA 4.530 4.530 5.191 -0.661 RESID 288 (F): C 171.680 171.680 172.935 -1.255 RESID 288 (F): CA 56.800 56.800 56.303 0.497 RESID 288 (F): CB 38.220 38.220 41.487 -3.268 RESID 288 (F): H 7.750 7.750 7.789 -0.039 RESID 289 (I): N 119.320 119.320 121.085 -1.765 RESID 289 (I): HA 4.360 4.360 4.722 -0.362 RESID 289 (I): C 175.550 175.550 174.902 0.648 RESID 289 (I): CA 60.320 60.320 60.651 -0.331 RESID 289 (I): CB 38.140 38.140 39.499 -1.359 RESID 289 (I): H 8.550 8.550 8.196 0.354 RESID 290 (S): N 121.440 121.440 120.929 0.511 RESID 290 (S): HA 4.760 4.760 4.833 -0.073 RESID 290 (S): C 174.610 174.610 174.834 -0.224 RESID 290 (S): CA 57.140 57.140 56.956 0.183 RESID 290 (S): CB 64.890 64.890 66.793 -1.903 RESID 290 (S): H 8.730 8.730 8.674 0.056 RESID 291 (E): N 126.070 126.070 124.722 1.348 RESID 291 (E): HA 3.790 3.790 3.955 -0.165 RESID 291 (E): C 176.830 176.830 176.586 0.244 RESID 291 (E): CA 57.190 57.190 56.853 0.337 RESID 291 (E): CB 26.810 26.810 28.782 -1.972 RESID 291 (E): H 9.370 9.370 9.109 0.261 RESID 292 (G): N 128.350 128.350 102.514 25.836 RESID 292 (G): CA 45.340 45.340 44.951 0.389 RESID 292 (G): H 8.380 8.380 8.052 0.328 RESID 293 (E): N 119.970 119.970 120.570 -0.600 RESID 293 (E): HA 4.580 4.580 4.678 -0.098 RESID 293 (E): C 173.900 173.900 175.294 -1.394 RESID 293 (E): CA 53.980 53.980 54.585 -0.605 RESID 293 (E): CB 33.360 33.360 32.529 0.831 RESID 293 (E): H 7.670 7.670 8.147 -0.477 RESID 294 (I): N 122.950 122.950 121.973 0.977 RESID 294 (I): HA 3.830 3.830 4.342 -0.512 RESID 294 (I): C 174.750 174.750 176.006 -1.256 RESID 294 (I): CA 61.490 61.490 61.062 0.428 RESID 294 (I): CB 37.700 37.700 38.756 -1.056 RESID 294 (I): H 8.330 8.330 8.451 -0.121 RESID 295 (K): N 127.810 127.810 126.414 1.396 RESID 295 (K): HA 4.090 4.090 4.437 -0.347 RESID 295 (K): C 173.440 173.440 173.892 -0.452 RESID 295 (K): CA 52.560 52.560 53.378 -0.818 RESID 295 (K): CB 34.220 34.220 34.768 -0.548 RESID 295 (K): H 8.050 8.050 7.935 0.115 RESID 296 (Y): N 116.060 116.060 120.252 -4.192 RESID 296 (Y): HA 4.570 4.570 4.714 -0.144 RESID 296 (Y): C 175.320 175.320 175.177 0.143 RESID 296 (Y): CA 56.590 56.590 56.775 -0.185 RESID 296 (Y): CB 41.950 41.950 41.248 0.702 RESID 296 (Y): H 7.500 7.500 7.975 -0.475 RESID 297 (F): N 117.800 117.800 119.768 -1.968 RESID 297 (F): HA 4.600 4.600 4.855 -0.255 RESID 297 (F): C 175.140 175.140 174.964 0.176 RESID 297 (F): CA 57.200 57.200 56.967 0.233 RESID 297 (F): CB 41.890 41.890 41.843 0.047 RESID 297 (F): H 9.210 9.210 8.583 0.627 RESID 298 (I): N 120.690 120.690 120.886 -0.196 RESID 298 (I): HA 4.230 4.230 4.188 0.042 RESID 298 (I): C 174.580 174.580 175.807 -1.227 RESID 298 (I): CA 62.530 62.530 63.131 -0.601 RESID 298 (I): CB 38.650 38.650 39.122 -0.472 RESID 298 (I): H 8.070 8.070 8.330 -0.260 RESID 299 (D): N 114.350 114.350 118.906 -4.556 RESID 299 (D): HA 4.580 4.580 5.049 -0.469 RESID 299 (D): C 175.880 175.880 176.991 -1.111 RESID 299 (D): CA 52.640 52.640 52.512 0.128 RESID 299 (D): CB 42.550 42.550 43.499 -0.949 RESID 299 (D): H 7.600 7.600 7.902 -0.302 RESID 300 (K): N 118.010 118.010 122.684 -4.674 RESID 300 (K): HA 3.800 3.800 3.939 -0.139 RESID 300 (K): C 178.380 178.380 178.526 -0.146 RESID 300 (K): CA 60.200 60.200 60.267 -0.067 RESID 300 (K): CB 32.770 32.770 32.164 0.606 RESID 300 (K): H 8.440 8.440 8.689 -0.249 RESID 301 (Q): N 121.140 121.140 117.434 3.706 RESID 301 (Q): HA 3.750 3.750 4.011 -0.261 RESID 301 (Q): C 177.530 177.530 178.626 -1.096 RESID 301 (Q): CA 59.010 59.010 59.261 -0.251 RESID 301 (Q): CB 27.190 27.190 28.439 -1.249 RESID 301 (Q): H 8.310 8.310 8.765 -0.455 RESID 302 (M): N 118.760 118.760 118.318 0.442 RESID 302 (M): HA 4.360 4.360 4.224 0.136 RESID 302 (M): C 179.810 179.810 178.532 1.278 RESID 302 (M): CA 59.070 59.070 58.997 0.073 RESID 302 (M): CB 33.320 33.320 32.559 0.761 RESID 302 (M): H 8.570 8.570 7.777 0.793 RESID 303 (L): N 120.450 120.450 120.223 0.227 RESID 303 (L): HA 4.020 4.020 3.407 0.613 RESID 303 (L): CA 57.170 57.170 58.004 -0.834 RESID 303 (L): CB 41.060 41.060 41.408 -0.348 RESID 303 (L): H 7.450 7.450 7.572 -0.122 RESID 304 (R): N 121.480 121.480 119.521 1.959 RESID 304 (R): HA 3.770 3.770 3.885 -0.115 RESID 304 (R): C 178.660 178.660 178.175 0.485 RESID 304 (R): CA 60.550 60.550 59.956 0.594 RESID 304 (R): CB 30.120 30.120 29.830 0.290 RESID 304 (R): H 8.800 8.800 7.764 1.036 RESID 305 (D): N 118.130 118.130 119.058 -0.928 RESID 305 (D): HA 4.280 4.280 4.409 -0.129 RESID 305 (D): C 178.250 178.250 178.691 -0.441 RESID 305 (D): CA 57.360 57.360 57.217 0.143 RESID 305 (D): CB 40.250 40.250 40.707 -0.457 RESID 305 (D): H 8.250 8.250 7.808 0.442 RESID 306 (F): N 121.250 121.250 121.322 -0.072 RESID 306 (F): HA 4.330 4.330 4.267 0.063 RESID 306 (F): CA 60.980 60.980 61.556 -0.576 RESID 306 (F): CB 41.100 41.100 39.460 1.640 RESID 306 (F): H 7.680 7.680 7.984 -0.304 RESID 307 (V): N 110.960 110.960 115.901 -4.941 RESID 307 (V): HA 3.750 3.750 3.472 0.278 RESID 307 (V): C 176.940 176.940 178.049 -1.109 RESID 307 (V): CA 63.940 63.940 65.880 -1.940 RESID 307 (V): CB 31.170 31.170 31.378 -0.208 RESID 307 (V): H 8.370 8.370 8.126 0.244 RESID 308 (T): N 114.140 114.140 114.195 -0.055 RESID 308 (T): HA 3.670 3.670 3.986 -0.317 RESID 308 (T): C 175.240 175.240 175.834 -0.594 RESID 308 (T): CA 66.450 66.450 65.524 0.926 RESID 308 (T): CB 69.140 69.140 68.688 0.452 RESID 308 (T): H 7.520 7.520 8.021 -0.501 RESID 309 (T): N 106.190 106.190 111.856 -5.666 RESID 309 (T): HA 4.380 4.380 4.413 -0.033 RESID 309 (T): CA 60.830 60.830 61.736 -0.906 RESID 309 (T): CB 68.580 68.580 69.686 -1.106 RESID 309 (T): H 6.740 6.740 7.593 -0.853 RESID 310 (R): N 123.090 123.090 121.213 1.877 RESID 310 (R): HA 4.730 4.730 4.702 0.028 RESID 310 (R): C 173.670 173.670 174.040 -0.370 RESID 310 (R): CA 53.070 53.070 54.217 -1.147 RESID 310 (R): CB 31.480 31.480 30.962 0.518 RESID 310 (R): H 7.290 7.290 7.919 -0.629 RESID 311 (P): HA 4.010 4.010 4.168 -0.158 RESID 311 (P): CA 65.900 65.900 65.879 0.021 RESID 311 (P): CB 32.260 32.260 31.914 0.346 RESID 312 (A): HA 3.950 3.950 4.092 -0.142 RESID 312 (A): CA 55.080 55.080 54.963 0.117 RESID 312 (A): CB 17.890 17.890 18.348 -0.458 RESID 313 (L): N 119.020 119.020 119.749 -0.729 RESID 313 (L): HA 3.960 3.960 4.026 -0.066 RESID 313 (L): C 178.170 178.170 178.272 -0.102 RESID 313 (L): CA 56.670 56.670 57.602 -0.932 RESID 313 (L): CB 42.860 42.860 41.888 0.972 RESID 313 (L): H 7.290 7.290 7.934 -0.644 RESID 314 (K): N 120.940 120.940 120.033 0.907 RESID 314 (K): HA 3.350 3.350 3.799 -0.449 RESID 314 (K): C 177.990 177.990 178.483 -0.493 RESID 314 (K): CA 60.450 60.450 60.245 0.206 RESID 314 (K): CB 31.270 31.270 32.194 -0.924 RESID 314 (K): H 8.420 8.420 7.560 0.860 RESID 315 (E): N 115.500 115.500 119.215 -3.715 RESID 315 (E): HA 3.880 3.880 4.007 -0.127 RESID 315 (E): C 178.490 178.490 179.152 -0.662 RESID 315 (E): CA 58.770 58.770 59.190 -0.420 RESID 315 (E): CB 29.200 29.200 29.646 -0.446 RESID 315 (E): H 7.770 7.770 7.735 0.035 RESID 316 (L): N 116.930 116.930 119.865 -2.935 RESID 316 (L): HA 4.060 4.060 4.035 0.025 RESID 316 (L): C 179.160 179.160 178.691 0.469 RESID 316 (L): CA 56.930 56.930 57.689 -0.759 RESID 316 (L): CB 43.100 43.100 42.287 0.813 RESID 316 (L): H 7.140 7.140 7.530 -0.390 RESID 317 (L): N 113.750 113.750 116.132 -2.382 RESID 317 (L): HA 4.330 4.330 4.190 0.140 RESID 317 (L): C 176.930 176.930 178.019 -1.089 RESID 317 (L): CA 54.360 54.360 55.523 -1.163 RESID 317 (L): CB 43.060 43.060 41.540 1.520 RESID 317 (L): H 7.600 7.600 7.834 -0.234 RESID 318 (K): N 119.880 119.880 121.272 -1.392 RESID 318 (K): HA 3.790 3.790 3.729 0.061 RESID 318 (K): C 177.570 177.570 178.431 -0.861 RESID 318 (K): CA 60.640 60.640 60.681 -0.041 RESID 318 (K): CB 31.770 31.770 32.257 -0.487 RESID 318 (K): H 7.750 7.750 8.203 -0.453 RESID 319 (E): N 118.990 118.990 117.309 1.681 RESID 319 (E): HA 4.110 4.110 4.105 0.005 RESID 319 (E): C 179.240 179.240 178.054 1.186 RESID 319 (E): CA 58.860 58.860 58.450 0.410 RESID 319 (E): CB 28.880 28.880 29.240 -0.360 RESID 319 (E): H 8.110 8.110 8.571 -0.461 RESID 320 (A): N 122.960 122.960 121.984 0.976 RESID 320 (A): HA 4.080 4.080 4.143 -0.063 RESID 320 (A): C 178.910 178.910 179.032 -0.122 RESID 320 (A): CA 53.900 53.900 54.566 -0.666 RESID 320 (A): CB 18.470 18.470 18.906 -0.436 RESID 320 (A): H 8.080 8.080 7.432 0.648 RESID 321 (L): N 115.230 115.230 115.559 -0.329 RESID 321 (L): HA 4.220 4.220 4.080 0.140 RESID 321 (L): C 175.960 175.960 176.818 -0.858 RESID 321 (L): CA 54.110 54.110 55.482 -1.372 RESID 321 (L): CB 42.890 42.890 42.442 0.448 RESID 321 (L): H 7.950 7.950 7.909 0.041 RESID 322 (N): N 118.980 118.980 116.162 2.818 RESID 322 (N): HA 4.450 4.450 4.324 0.126 RESID 322 (N): CA 53.940 53.940 54.310 -0.370 RESID 322 (N): CB 37.720 37.720 37.273 0.447 RESID 322 (N): H 7.790 7.790 7.649 0.141 RESID 323 (M): CA 56.300 56.300 55.354 0.946 RESID 323 (M): CB 32.660 32.660 34.583 -1.923 RESID 324 (E): N 120.680 120.680 120.074 0.606 RESID 324 (E): HA 4.110 4.110 4.621 -0.511 RESID 324 (E): CA 56.550 56.550 55.246 1.304 RESID 324 (E): CB 29.550 29.550 31.533 -1.983 RESID 324 (E): H 8.420 8.420 8.408 0.012 RESID 325 (R): CA 55.770 55.770 56.343 -0.572 RESID 325 (R): CB 30.930 30.930 30.656 0.274 RESID 326 (N): N 124.770 124.770 120.269 4.501 RESID 326 (N): CA 54.590 54.590 53.344 1.246 RESID 326 (N): H 7.990 7.990 8.404 -0.414 RESID 327 (N): HA 4.580 4.580 4.799 -0.219 RESID 327 (N): CA 53.390 53.390 52.515 0.875 RESID 327 (N): CB 38.720 38.720 38.749 -0.029 RESID 328 (R): N 125.770 125.770 120.400 5.370 RESID 328 (R): HA 4.010 4.010 4.056 -0.046 RESID 328 (R): CA 57.290 57.290 56.421 0.869 RESID 328 (R): CB 31.260 31.260 30.774 0.486 RESID 328 (R): H 7.780 7.780 7.713 0.067 N HA C CA CB H RESID 157 (N): ----- -0.809 0.802 -0.087 -1.601 ----- RESID 158 (L): -2.393 -0.110 ----- 1.095 -2.103 -0.405 RESID 159 (R): ----- 0.580 -0.193 -0.907 1.515 ----- RESID 160 (L): -4.781 0.263 2.100 -1.124 -1.471 0.994 RESID 161 (I): 1.509 -0.270 -0.036 1.117 0.523 0.729 RESID 162 (G): 2.046 ----- 0.898 -0.065 ----- 0.129 RESID 163 (V): 4.446 -0.518 ----- 0.775 -1.743 0.722 RESID 164 (P): ----- -0.302 ----- 0.726 0.062 ----- RESID 165 (E): 3.874 -0.322 -0.455 0.828 -2.121 0.196 RESID 166 (S): 0.969 -0.261 ----- 0.600 -0.413 0.003 RESID 167 (D): ----- -0.222 ----- -0.563 -0.504 ----- RESID 168 (V): -0.617 -0.276 -0.411 0.037 -0.227 0.297 RESID 169 (E): 3.449 -0.260 -1.442 0.543 0.611 0.187 RESID 170 (N): -0.214 -0.053 ----- -0.786 -1.243 -0.765 RESID 171 (G): ----- ----- ----- 0.335 ----- ----- RESID 172 (T): -0.910 0.071 -0.936 -0.655 0.077 -0.055 RESID 173 (K): 0.135 0.094 0.536 -1.059 0.063 0.231 RESID 174 (L): 1.080 -0.063 -0.763 0.102 0.478 0.265 RESID 175 (E): 1.200 -0.219 -0.372 0.718 -0.378 0.521 RESID 176 (N): 0.123 -0.163 -0.765 -0.279 -0.177 0.062 RESID 177 (T): 0.847 -0.210 -0.980 -0.125 -0.731 0.097 RESID 178 (L): 0.374 -0.061 ----- -0.723 -1.230 0.207 RESID 179 (Q): -0.262 -0.004 0.274 -0.027 -0.990 0.062 RESID 180 (D): 1.176 -0.054 0.489 -0.021 -0.872 0.376 RESID 181 (I): 0.742 -0.262 0.890 0.383 0.206 0.452 RESID 182 (I): 2.944 -0.039 -1.018 0.643 0.085 0.752 RESID 183 (Q): 0.031 -0.296 -1.114 0.053 -0.402 0.691 RESID 184 (E): -2.096 -0.183 -1.503 -0.619 0.106 0.098 RESID 185 (N): -2.949 -0.134 -1.348 0.869 1.168 -0.458 RESID 186 (F): -1.409 0.465 ----- -1.455 0.973 0.536 RESID 187 (P): ----- -0.104 ----- -0.730 -0.555 ----- RESID 188 (N): ----- -0.014 ----- -0.888 -0.499 ----- RESID 189 (L): 0.703 0.089 -0.121 -0.919 0.069 0.128 RESID 190 (A): -1.231 0.032 -0.905 -1.191 0.363 -0.019 RESID 191 (R): -1.930 0.039 -1.978 -1.121 0.038 -0.400 RESID 192 (Q): -1.269 -0.014 -1.147 -0.979 0.166 0.011 RESID 193 (A): 1.476 0.146 ----- -0.093 2.150 -0.024 RESID 194 (N): ----- -0.220 ----- -0.056 -0.992 ----- RESID 195 (V): -0.751 -0.344 -0.440 0.866 -0.723 0.532 RESID 196 (Q): -2.762 -0.267 0.521 0.628 -0.617 -0.160 RESID 197 (I): -0.105 -0.261 -0.449 0.071 0.485 0.080 RESID 198 (Q): -0.272 -0.117 -0.496 -0.221 -0.497 0.553 RESID 199 (E): -0.684 -0.178 -1.196 -0.515 -0.423 -0.020 RESID 200 (I): -0.333 0.204 -1.996 -0.534 0.301 -0.207 RESID 201 (Q): -2.249 -0.255 0.668 1.190 -0.569 -0.015 RESID 202 (R): 0.130 0.114 -0.182 0.114 -0.770 0.170 RESID 203 (T): -3.142 -0.374 ----- -1.741 -0.340 -0.461 RESID 204 (P): ----- 0.084 ----- 0.079 0.882 ----- RESID 205 (Q): ----- -0.154 ----- -0.774 0.198 ----- RESID 206 (R): 0.608 0.017 ----- -0.299 2.280 -0.489 RESID 207 (Y): ----- -0.118 ----- -1.391 0.234 ----- RESID 210 (R): ----- ----- ----- 0.354 -0.722 ----- RESID 211 (R): ----- ----- ----- -0.054 1.280 ----- RESID 212 (A): ----- -0.018 ----- -0.326 0.063 ----- RESID 213 (T): 0.883 -0.095 ----- 0.047 -0.412 -0.181 RESID 214 (P): ----- -0.111 ----- -0.091 0.604 ----- RESID 215 (R): -1.619 -0.228 2.140 0.971 -0.245 0.696 RESID 216 (H): 4.708 -0.061 ----- 0.033 0.070 1.033 RESID 217 (I): -2.461 0.002 ----- -1.273 1.926 -0.074 RESID 218 (I): -3.048 0.050 0.089 0.127 0.883 0.507 RESID 219 (V): -1.178 -0.116 -1.132 -0.633 1.210 0.204 RESID 220 (R): -1.286 -0.199 1.038 -0.022 0.110 0.045 RESID 221 (F): 0.454 0.033 -0.985 0.211 0.192 0.781 RESID 222 (T): -1.473 -0.255 -0.296 0.320 -1.029 -0.039 RESID 223 (K): -2.765 0.111 ----- -0.723 -0.097 -0.164 RESID 224 (V): ----- 0.134 ----- -0.565 0.107 ----- RESID 225 (E): -0.434 0.059 -0.433 -0.468 -0.345 0.489 RESID 226 (M): -0.583 -0.098 -0.819 -1.532 -0.958 0.116 RESID 227 (K): 0.339 0.053 -0.984 -0.024 -0.816 -0.521 RESID 228 (E): -2.385 -0.103 0.743 -0.648 -0.615 -0.196 RESID 229 (K): -0.689 -0.185 0.890 0.786 0.669 0.320 RESID 230 (M): -0.388 -0.243 -1.082 -0.393 -0.694 0.271 RESID 231 (L): -0.430 -0.010 0.547 -0.231 0.061 0.172 RESID 232 (R): -0.130 -0.053 0.011 -0.171 -0.333 0.207 RESID 233 (A): 0.361 -0.038 1.273 -0.216 -0.824 -0.072 RESID 234 (A): -0.637 -0.305 0.449 0.308 0.436 0.448 RESID 235 (R): 1.996 0.034 0.038 -0.310 -0.646 0.207 RESID 236 (E): -0.508 -0.197 -0.612 -0.209 -0.315 0.241 RESID 237 (K): 0.891 0.122 0.551 0.273 0.468 -0.195 RESID 238 (G): 0.482 ----- -0.828 0.534 ----- -0.161 RESID 239 (R): 1.163 -0.170 -0.144 0.114 -0.811 -0.325 RESID 240 (V): 0.185 -0.441 0.367 -0.823 -0.693 0.175 RESID 241 (T): -2.748 -0.075 0.464 -0.198 0.782 0.437 RESID 242 (L): -5.424 -0.161 ----- 0.088 -0.130 0.023 RESID 243 (K): ----- -0.160 ----- -1.482 -2.187 2.425 RESID 244 (G): 25.554 ----- -1.587 -0.004 ----- 0.840 RESID 245 (K): 1.018 -0.142 ----- -0.345 -0.670 -0.052 RESID 246 (P): ----- -0.019 ----- 0.762 0.359 ----- RESID 247 (I): 1.012 0.030 -0.291 0.339 0.148 0.157 RESID 248 (R): -1.775 -0.163 -0.714 0.161 0.827 0.245 RESID 249 (L): 0.314 -0.077 -1.144 -0.290 -0.118 -0.020 RESID 250 (T): -0.379 -0.111 -0.192 -1.511 -0.241 0.236 RESID 251 (V): 2.232 -0.032 0.425 0.749 -1.035 -0.147 RESID 252 (D): ----- -0.427 ----- 2.098 1.113 ----- RESID 254 (S): ----- -0.264 ----- -0.152 -1.132 ----- RESID 255 (A): ----- -0.172 ----- 0.735 -0.749 ----- RESID 256 (E): -0.432 -0.012 0.896 0.237 -0.285 0.066 RESID 257 (T): 3.378 -0.086 -0.676 -0.584 -0.504 0.376 RESID 258 (L): 1.697 -0.100 ----- 0.317 0.190 0.710 RESID 259 (Q): 0.683 0.081 -0.460 -0.476 -1.117 0.236 RESID 260 (A): 0.164 -0.029 0.522 -0.283 -0.032 -0.018 RESID 261 (R): -0.935 -0.249 0.845 1.070 -0.432 0.304 RESID 262 (R): 2.617 -0.138 0.471 0.375 -0.333 0.179 RESID 263 (E): -0.483 -0.099 -0.908 -0.810 0.494 0.093 RESID 264 (W): -4.909 0.247 -0.703 -0.802 3.055 -0.743 RESID 265 (G): -1.303 ----- -0.591 1.074 ----- -0.107 RESID 266 (P): ----- 0.043 ----- -0.191 0.698 ----- RESID 267 (I): 0.056 -0.286 -1.591 0.034 0.865 -0.137 RESID 268 (F): 0.360 -0.536 -0.645 -0.085 0.583 0.674 RESID 269 (N): -2.485 -0.161 -0.034 0.056 -0.305 0.503 RESID 270 (I): 0.028 0.027 -0.692 -0.552 0.991 -0.561 RESID 271 (L): -2.474 0.177 0.241 -0.970 0.109 -0.004 RESID 272 (K): 0.524 -0.040 1.384 -1.295 0.071 0.941 RESID 273 (E): 1.786 -0.114 -1.172 -0.189 -0.322 0.011 RESID 274 (K): -1.447 -0.100 -0.974 -1.531 -1.305 -0.272 RESID 275 (N): -3.735 0.243 0.190 0.456 0.181 -0.507 RESID 276 (F): -0.865 -0.124 -1.976 1.028 -1.130 -0.022 RESID 277 (Q): -1.797 -0.164 -1.463 0.728 -0.136 0.173 RESID 278 (P): ----- 0.598 ----- -0.946 0.923 ----- RESID 279 (R): -4.982 -0.410 -0.414 0.230 -0.441 -0.003 RESID 280 (I): 1.956 -0.125 -0.720 -0.029 -1.025 0.181 RESID 281 (S): 2.196 -0.197 -0.558 -0.093 -0.973 0.526 RESID 282 (Y): -1.417 0.002 ----- -1.055 0.161 -0.305 RESID 283 (P): ----- 0.258 ----- -0.042 0.734 ----- RESID 284 (A): 8.212 -0.265 -0.160 0.202 0.340 0.366 RESID 285 (K): 2.076 0.374 0.457 -0.104 -0.239 0.880 RESID 286 (L): 1.146 0.033 0.268 0.126 -1.650 0.010 RESID 287 (S): -0.460 0.434 0.761 -0.689 1.530 0.609 RESID 288 (F): -5.297 -0.661 -1.255 0.497 -3.268 -0.039 RESID 289 (I): -1.765 -0.362 0.648 -0.331 -1.359 0.354 RESID 290 (S): 0.511 -0.073 -0.224 0.183 -1.903 0.056 RESID 291 (E): 1.348 -0.165 0.244 0.337 -1.972 0.261 RESID 292 (G): 25.836 ----- ----- 0.389 ----- 0.328 RESID 293 (E): -0.600 -0.098 -1.394 -0.605 0.831 -0.477 RESID 294 (I): 0.977 -0.512 -1.256 0.428 -1.056 -0.121 RESID 295 (K): 1.396 -0.347 -0.452 -0.818 -0.548 0.115 RESID 296 (Y): -4.192 -0.144 0.143 -0.185 0.702 -0.475 RESID 297 (F): -1.968 -0.255 0.176 0.233 0.047 0.627 RESID 298 (I): -0.196 0.042 -1.227 -0.601 -0.472 -0.260 RESID 299 (D): -4.556 -0.469 -1.111 0.128 -0.949 -0.302 RESID 300 (K): -4.674 -0.139 -0.146 -0.067 0.606 -0.249 RESID 301 (Q): 3.706 -0.261 -1.096 -0.251 -1.249 -0.455 RESID 302 (M): 0.442 0.136 1.278 0.073 0.761 0.793 RESID 303 (L): 0.227 0.613 ----- -0.834 -0.348 -0.122 RESID 304 (R): 1.959 -0.115 0.485 0.594 0.290 1.036 RESID 305 (D): -0.928 -0.129 -0.441 0.143 -0.457 0.442 RESID 306 (F): -0.072 0.063 ----- -0.576 1.640 -0.304 RESID 307 (V): -4.941 0.278 -1.109 -1.940 -0.208 0.244 RESID 308 (T): -0.055 -0.317 -0.594 0.926 0.452 -0.501 RESID 309 (T): -5.666 -0.033 ----- -0.906 -1.106 -0.853 RESID 310 (R): 1.877 0.028 -0.370 -1.147 0.518 -0.629 RESID 311 (P): ----- -0.158 ----- 0.021 0.346 ----- RESID 312 (A): ----- -0.142 ----- 0.117 -0.458 ----- RESID 313 (L): -0.729 -0.066 -0.102 -0.932 0.972 -0.644 RESID 314 (K): 0.907 -0.449 -0.493 0.206 -0.924 0.860 RESID 315 (E): -3.715 -0.127 -0.662 -0.420 -0.446 0.035 RESID 316 (L): -2.935 0.025 0.469 -0.759 0.813 -0.390 RESID 317 (L): -2.382 0.140 -1.089 -1.163 1.520 -0.234 RESID 318 (K): -1.392 0.061 -0.861 -0.041 -0.487 -0.453 RESID 319 (E): 1.681 0.005 1.186 0.410 -0.360 -0.461 RESID 320 (A): 0.976 -0.063 -0.122 -0.666 -0.436 0.648 RESID 321 (L): -0.329 0.140 -0.858 -1.372 0.448 0.041 RESID 322 (N): 2.818 0.126 ----- -0.370 0.447 0.141 RESID 323 (M): ----- ----- ----- 0.946 -1.923 ----- RESID 324 (E): 0.606 -0.511 ----- 1.304 -1.983 0.012 RESID 325 (R): ----- ----- ----- -0.572 0.274 ----- RESID 326 (N): 4.501 ----- ----- 1.246 ----- -0.414 RESID 327 (N): ----- -0.219 ----- 0.875 -0.029 ----- RESID 328 (R): 5.370 -0.046 ----- 0.869 0.486 0.067 DATA CS_STAT_INFO N RMS: 3.825 ppm Count: 140 Average Difference: -0.119 +/- 3.837 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 172 Average Difference: 0.065 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 117 Average Difference: 0.284 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.712 ppm Count: 170 Average Difference: 0.127 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 162 Average Difference: 0.147 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 141 Average Difference: -0.117 +/- 0.450 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.399 -0.129 RESID 157 (N): HA 5.120 5.120 5.735 -0.615 RESID 157 (N): C 175.250 175.250 174.512 0.738 RESID 157 (N): CA 52.680 52.680 51.753 0.927 RESID 157 (N): CB 40.270 40.270 42.290 -2.020 RESID 158 (L): N 120.760 120.760 125.008 -4.248 RESID 158 (L): HA 4.630 4.630 4.843 -0.213 RESID 158 (L): CA 54.780 54.780 53.793 0.987 RESID 158 (L): CB 44.390 44.390 46.788 -2.398 RESID 158 (L): H 8.760 8.760 9.207 -0.447 RESID 159 (R): HA 5.330 5.330 4.730 0.600 RESID 159 (R): C 174.330 174.330 174.580 -0.250 RESID 159 (R): CA 54.020 54.020 55.006 -0.986 RESID 159 (R): CB 33.450 33.450 31.984 1.466 RESID 160 (L): N 122.550 122.550 127.299 -4.749 RESID 160 (L): HA 5.050 5.050 4.775 0.275 RESID 160 (L): C 176.470 176.470 174.349 2.121 RESID 160 (L): CA 52.990 52.990 54.186 -1.196 RESID 160 (L): CB 43.380 43.380 44.952 -1.572 RESID 160 (L): H 9.360 9.360 8.417 0.943 RESID 161 (I): N 127.980 127.980 126.538 1.442 RESID 161 (I): HA 3.920 3.920 4.195 -0.275 RESID 161 (I): C 175.320 175.320 175.065 0.255 RESID 161 (I): CA 61.620 61.620 60.644 0.976 RESID 161 (I): CB 40.410 40.410 39.713 0.697 RESID 161 (I): H 9.240 9.240 8.460 0.780 RESID 162 (G): N 115.560 115.560 113.732 1.828 RESID 162 (G): C 174.730 174.730 173.706 1.024 RESID 162 (G): CA 44.590 44.590 44.578 0.012 RESID 162 (G): H 8.920 8.920 8.804 0.116 RESID 163 (V): N 125.950 125.950 121.202 4.748 RESID 163 (V): HA 3.840 3.840 4.396 -0.556 RESID 163 (V): CA 60.420 60.420 59.578 0.842 RESID 163 (V): CB 30.810 30.810 32.623 -1.813 RESID 163 (V): H 8.840 8.840 8.175 0.665 RESID 164 (P): HA 4.050 4.050 4.467 -0.417 RESID 164 (P): CA 63.600 63.600 63.053 0.547 RESID 164 (P): CB 32.150 32.150 32.206 -0.056 RESID 165 (E): N 123.600 123.600 120.524 3.076 RESID 165 (E): HA 4.270 4.270 4.546 -0.276 RESID 165 (E): C 176.190 176.190 176.459 -0.269 RESID 165 (E): CA 56.420 56.420 56.218 0.202 RESID 165 (E): CB 29.980 29.980 31.080 -1.100 RESID 165 (E): H 8.650 8.650 8.649 0.001 RESID 166 (S): N 117.060 117.060 116.067 0.993 RESID 166 (S): HA 4.520 4.520 4.687 -0.167 RESID 166 (S): CA 57.080 57.080 57.658 -0.578 RESID 166 (S): CB 64.540 64.540 64.790 -0.250 RESID 166 (S): H 8.570 8.570 8.682 -0.112 RESID 167 (D): HA 4.240 4.240 4.470 -0.230 RESID 167 (D): CA 55.900 55.900 56.712 -0.812 RESID 167 (D): CB 40.350 40.350 40.697 -0.347 RESID 168 (V): N 114.670 114.670 114.751 -0.081 RESID 168 (V): HA 4.110 4.110 4.332 -0.222 RESID 168 (V): C 175.330 175.330 175.595 -0.265 RESID 168 (V): CA 60.990 60.990 60.800 0.190 RESID 168 (V): CB 31.920 31.920 32.016 -0.096 RESID 168 (V): H 7.670 7.670 7.374 0.296 RESID 169 (E): N 124.450 124.450 121.069 3.381 RESID 169 (E): HA 3.900 3.900 4.121 -0.221 RESID 169 (E): C 174.200 174.200 175.683 -1.483 RESID 169 (E): CA 57.700 57.700 57.572 0.128 RESID 169 (E): CB 31.530 31.530 30.703 0.827 RESID 169 (E): H 7.900 7.900 7.688 0.212 RESID 170 (N): N 121.180 121.180 122.163 -0.983 RESID 170 (N): HA 4.810 4.810 4.850 -0.040 RESID 170 (N): CA 51.390 51.390 52.181 -0.791 RESID 170 (N): CB 39.120 39.120 40.298 -1.178 RESID 170 (N): H 7.230 7.230 7.954 -0.724 RESID 171 (G): CA 47.640 47.640 47.249 0.391 RESID 172 (T): N 117.710 117.710 119.027 -1.317 RESID 172 (T): HA 3.940 3.940 3.866 0.074 RESID 172 (T): C 175.870 175.870 176.828 -0.958 RESID 172 (T): CA 65.440 65.440 65.979 -0.539 RESID 172 (T): CB 68.690 68.690 68.645 0.045 RESID 172 (T): H 7.810 7.810 7.808 0.002 RESID 173 (K): N 122.140 122.140 121.865 0.275 RESID 173 (K): HA 4.090 4.090 4.005 0.085 RESID 173 (K): C 179.550 179.550 179.071 0.479 RESID 173 (K): CA 58.490 58.490 59.538 -1.048 RESID 173 (K): CB 32.340 32.340 32.287 0.053 RESID 173 (K): H 8.060 8.060 7.925 0.135 RESID 174 (L): N 121.140 121.140 119.699 1.441 RESID 174 (L): HA 3.880 3.880 3.956 -0.076 RESID 174 (L): C 178.410 178.410 179.214 -0.804 RESID 174 (L): CA 58.160 58.160 57.977 0.183 RESID 174 (L): CB 42.330 42.330 41.687 0.643 RESID 174 (L): H 8.220 8.220 7.955 0.265 RESID 175 (E): N 119.870 119.870 118.639 1.231 RESID 175 (E): HA 3.640 3.640 3.873 -0.233 RESID 175 (E): C 178.860 178.860 179.280 -0.420 RESID 175 (E): CA 60.410 60.410 59.752 0.658 RESID 175 (E): CB 28.870 28.870 29.167 -0.297 RESID 175 (E): H 8.440 8.440 7.920 0.520 RESID 176 (N): N 118.290 118.290 118.274 0.016 RESID 176 (N): HA 4.330 4.330 4.458 -0.128 RESID 176 (N): C 177.110 177.110 177.793 -0.683 RESID 176 (N): CA 55.810 55.810 56.242 -0.432 RESID 176 (N): CB 37.860 37.860 38.609 -0.749 RESID 176 (N): H 8.100 8.100 7.981 0.119 RESID 177 (T): N 119.380 119.380 117.888 1.492 RESID 177 (T): HA 3.880 3.880 4.118 -0.238 RESID 177 (T): C 175.580 175.580 176.506 -0.926 RESID 177 (T): CA 66.790 66.790 66.946 -0.156 RESID 177 (T): CB 67.950 67.950 68.617 -0.667 RESID 177 (T): H 8.260 8.260 8.139 0.121 RESID 178 (L): N 121.970 121.970 121.699 0.271 RESID 178 (L): HA 3.900 3.900 3.973 -0.073 RESID 178 (L): CA 57.640 57.640 58.473 -0.833 RESID 178 (L): CB 40.560 40.560 41.826 -1.266 RESID 178 (L): H 7.850 7.850 7.681 0.169 RESID 179 (Q): N 118.290 118.290 118.523 -0.233 RESID 179 (Q): HA 3.950 3.950 3.957 -0.007 RESID 179 (Q): C 178.520 178.520 178.260 0.260 RESID 179 (Q): CA 58.960 58.960 59.005 -0.045 RESID 179 (Q): CB 27.090 27.090 28.085 -0.995 RESID 179 (Q): H 7.930 7.930 7.877 0.053 RESID 180 (D): N 121.570 121.570 120.368 1.202 RESID 180 (D): HA 4.300 4.300 4.368 -0.068 RESID 180 (D): C 179.320 179.320 178.850 0.470 RESID 180 (D): CA 57.470 57.470 57.490 -0.020 RESID 180 (D): CB 39.560 39.560 40.450 -0.889 RESID 180 (D): H 8.450 8.450 8.026 0.424 RESID 181 (I): N 121.280 121.280 120.619 0.661 RESID 181 (I): HA 3.340 3.340 3.623 -0.283 RESID 181 (I): C 179.000 179.000 178.165 0.835 RESID 181 (I): CA 65.760 65.760 65.373 0.387 RESID 181 (I): CB 38.060 38.060 37.887 0.173 RESID 181 (I): H 8.150 8.150 7.708 0.442 RESID 182 (I): N 122.660 122.660 119.753 2.907 RESID 182 (I): HA 3.630 3.630 3.740 -0.110 RESID 182 (I): C 177.360 177.360 178.412 -1.052 RESID 182 (I): CA 66.280 66.280 65.687 0.593 RESID 182 (I): CB 37.650 37.650 37.601 0.049 RESID 182 (I): H 8.330 8.330 7.614 0.716 RESID 183 (Q): N 118.280 118.280 117.995 0.285 RESID 183 (Q): HA 3.700 3.700 4.022 -0.322 RESID 183 (Q): C 177.200 177.200 178.208 -1.008 RESID 183 (Q): CA 58.800 58.800 58.690 0.110 RESID 183 (Q): CB 28.150 28.150 28.552 -0.402 RESID 183 (Q): H 8.500 8.500 7.810 0.690 RESID 184 (E): N 116.240 116.240 118.351 -2.111 RESID 184 (E): HA 3.870 3.870 4.065 -0.195 RESID 184 (E): C 176.710 176.710 177.672 -0.962 RESID 184 (E): CA 58.080 58.080 58.722 -0.642 RESID 184 (E): CB 29.910 29.910 29.929 -0.019 RESID 184 (E): H 8.040 8.040 7.910 0.130 RESID 185 (N): N 111.370 111.370 112.510 -1.140 RESID 185 (N): HA 4.450 4.450 4.685 -0.235 RESID 185 (N): C 173.760 173.760 174.715 -0.955 RESID 185 (N): CA 54.800 54.800 53.507 1.294 RESID 185 (N): CB 41.800 41.800 40.823 0.977 RESID 185 (N): H 7.110 7.110 7.578 -0.468 RESID 186 (F): N 117.200 117.200 119.849 -2.649 RESID 186 (F): HA 5.490 5.490 5.052 0.438 RESID 186 (F): CA 52.530 52.530 53.864 -1.334 RESID 186 (F): CB 38.990 38.990 38.090 0.900 RESID 186 (F): H 8.490 8.490 8.222 0.268 RESID 187 (P): HA 4.140 4.140 4.224 -0.084 RESID 187 (P): CA 65.140 65.140 65.903 -0.763 RESID 187 (P): CB 31.470 31.470 32.063 -0.593 RESID 188 (N): HA 4.430 4.430 4.479 -0.049 RESID 188 (N): CA 55.450 55.450 55.718 -0.268 RESID 188 (N): CB 37.420 37.420 37.846 -0.426 RESID 189 (L): N 121.260 121.260 119.996 1.264 RESID 189 (L): HA 4.060 4.060 4.299 -0.239 RESID 189 (L): C 178.180 178.180 178.808 -0.628 RESID 189 (L): CA 56.850 56.850 57.683 -0.833 RESID 189 (L): CB 41.830 41.830 41.897 -0.067 RESID 189 (L): H 7.710 7.710 7.635 0.075 RESID 190 (A): N 120.060 120.060 121.324 -1.264 RESID 190 (A): HA 4.060 4.060 4.032 0.028 RESID 190 (A): C 178.270 178.270 179.143 -0.873 RESID 190 (A): CA 53.730 53.730 54.907 -1.177 RESID 190 (A): CB 18.650 18.650 18.289 0.361 RESID 190 (A): H 7.790 7.790 7.818 -0.028 RESID 191 (R): N 115.850 115.850 117.805 -1.955 RESID 191 (R): HA 4.110 4.110 4.067 0.043 RESID 191 (R): C 177.200 177.200 179.165 -1.965 RESID 191 (R): CA 57.280 57.280 58.422 -1.141 RESID 191 (R): CB 30.360 30.360 30.323 0.037 RESID 191 (R): H 7.490 7.490 7.843 -0.353 RESID 192 (Q): N 117.100 117.100 118.382 -1.282 RESID 192 (Q): HA 4.110 4.110 4.123 -0.013 RESID 192 (Q): C 175.680 175.680 176.810 -1.130 RESID 192 (Q): CA 56.530 56.530 57.578 -1.048 RESID 192 (Q): CB 29.280 29.280 29.143 0.137 RESID 192 (Q): H 7.740 7.740 7.702 0.038 RESID 193 (A): N 120.830 120.830 118.710 2.120 RESID 193 (A): HA 4.160 4.160 4.019 0.141 RESID 193 (A): CA 52.540 52.540 52.889 -0.349 RESID 193 (A): CB 19.200 19.200 17.017 2.183 RESID 193 (A): H 7.920 7.920 7.912 0.008 RESID 194 (N): HA 4.560 4.560 4.780 -0.220 RESID 194 (N): CA 53.010 53.010 53.038 -0.028 RESID 194 (N): CB 38.280 38.280 39.050 -0.770 RESID 195 (V): N 119.820 119.820 120.559 -0.739 RESID 195 (V): HA 3.890 3.890 4.338 -0.448 RESID 195 (V): C 174.930 174.930 175.551 -0.621 RESID 195 (V): CA 62.620 62.620 61.289 1.331 RESID 195 (V): CB 31.960 31.960 32.120 -0.160 RESID 195 (V): H 8.180 8.180 7.589 0.591 RESID 196 (Q): N 124.940 124.940 127.688 -2.748 RESID 196 (Q): HA 4.470 4.470 4.761 -0.291 RESID 196 (Q): C 175.260 175.260 174.425 0.835 RESID 196 (Q): CA 55.150 55.150 54.778 0.372 RESID 196 (Q): CB 30.410 30.410 31.302 -0.892 RESID 196 (Q): H 8.130 8.130 8.345 -0.215 RESID 197 (I): N 125.340 125.340 126.904 -1.564 RESID 197 (I): HA 3.940 3.940 4.296 -0.356 RESID 197 (I): C 175.050 175.050 175.961 -0.911 RESID 197 (I): CA 61.150 61.150 61.004 0.146 RESID 197 (I): CB 39.650 39.650 39.676 -0.026 RESID 197 (I): H 8.900 8.900 8.839 0.061 RESID 198 (Q): N 126.980 126.980 126.641 0.339 RESID 198 (Q): HA 4.180 4.180 4.315 -0.135 RESID 198 (Q): C 175.360 175.360 175.656 -0.296 RESID 198 (Q): CA 56.700 56.700 57.391 -0.691 RESID 198 (Q): CB 30.360 30.360 30.377 -0.017 RESID 198 (Q): H 9.020 9.020 8.654 0.366 RESID 199 (E): N 116.650 116.650 117.895 -1.245 RESID 199 (E): HA 4.420 4.420 4.583 -0.163 RESID 199 (E): C 172.930 172.930 173.825 -0.895 RESID 199 (E): CA 55.470 55.470 56.144 -0.674 RESID 199 (E): CB 33.650 33.650 33.352 0.298 RESID 199 (E): H 7.570 7.570 7.587 -0.017 RESID 200 (I): N 122.690 122.690 123.587 -0.897 RESID 200 (I): HA 5.050 5.050 4.849 0.201 RESID 200 (I): C 172.540 172.540 174.109 -1.569 RESID 200 (I): CA 59.770 59.770 60.212 -0.442 RESID 200 (I): CB 40.760 40.760 40.856 -0.096 RESID 200 (I): H 8.460 8.460 8.706 -0.246 RESID 201 (Q): N 120.700 120.700 123.473 -2.773 RESID 201 (Q): HA 4.550 4.550 4.711 -0.161 RESID 201 (Q): C 174.830 174.830 173.375 1.455 RESID 201 (Q): CA 54.680 54.680 54.258 0.422 RESID 201 (Q): CB 32.480 32.480 32.487 -0.007 RESID 201 (Q): H 8.240 8.240 8.464 -0.224 RESID 202 (R): N 121.290 121.290 122.582 -1.292 RESID 202 (R): HA 4.890 4.890 4.702 0.188 RESID 202 (R): C 175.650 175.650 175.886 -0.236 RESID 202 (R): CA 55.380 55.380 55.947 -0.567 RESID 202 (R): CB 30.700 30.700 31.453 -0.753 RESID 202 (R): H 8.790 8.790 8.697 0.093 RESID 203 (T): N 115.260 115.260 119.365 -4.105 RESID 203 (T): HA 4.560 4.560 4.934 -0.374 RESID 203 (T): CA 56.920 56.920 58.907 -1.987 RESID 203 (T): CB 71.090 71.090 71.112 -0.022 RESID 203 (T): H 8.110 8.110 8.502 -0.392 RESID 204 (P): HA 4.820 4.820 4.665 0.154 RESID 204 (P): CA 62.930 62.930 62.781 0.149 RESID 204 (P): CB 34.070 34.070 32.548 1.522 RESID 205 (Q): HA 3.870 3.870 3.966 -0.096 RESID 205 (Q): CA 58.040 58.040 59.599 -1.559 RESID 205 (Q): CB 28.940 28.940 28.733 0.207 RESID 206 (R): N 117.790 117.790 117.088 0.702 RESID 206 (R): HA 4.310 4.310 4.242 0.068 RESID 206 (R): CA 55.110 55.110 56.617 -1.507 RESID 206 (R): CB 31.260 31.260 30.272 0.988 RESID 206 (R): H 7.640 7.640 8.414 -0.774 RESID 207 (Y): HA 4.290 4.290 4.509 -0.219 RESID 207 (Y): CA 57.400 57.400 57.314 0.086 RESID 207 (Y): CB 38.950 38.950 38.587 0.363 RESID 210 (R): CA 58.800 58.800 57.610 1.190 RESID 210 (R): CB 29.770 29.770 30.275 -0.505 RESID 211 (R): CA 55.850 55.850 56.060 -0.211 RESID 211 (R): CB 30.960 30.960 31.023 -0.063 RESID 212 (A): HA 4.180 4.180 4.193 -0.013 RESID 212 (A): CA 53.280 53.280 53.494 -0.214 RESID 212 (A): CB 19.420 19.420 18.326 1.095 RESID 213 (T): N 110.780 110.780 113.610 -2.830 RESID 213 (T): HA 4.590 4.590 4.470 0.120 RESID 213 (T): CA 58.410 58.410 60.039 -1.629 RESID 213 (T): CB 69.580 69.580 68.951 0.629 RESID 213 (T): H 7.390 7.390 7.854 -0.464 RESID 214 (P): HA 4.430 4.430 4.613 -0.183 RESID 214 (P): CA 62.370 62.370 62.211 0.159 RESID 214 (P): CB 32.860 32.860 32.810 0.050 RESID 215 (R): N 123.370 123.370 122.220 1.150 RESID 215 (R): HA 4.070 4.070 4.300 -0.230 RESID 215 (R): C 178.150 178.150 176.030 2.120 RESID 215 (R): CA 56.830 56.830 56.307 0.523 RESID 215 (R): CB 31.130 31.130 31.183 -0.053 RESID 215 (R): H 9.080 9.080 8.567 0.513 RESID 216 (H): N 122.770 122.770 117.543 5.227 RESID 216 (H): HA 4.680 4.680 4.748 -0.068 RESID 216 (H): CA 55.150 55.150 55.224 -0.074 RESID 216 (H): CB 32.350 32.350 32.600 -0.250 RESID 216 (H): H 8.970 8.970 7.914 1.056 RESID 217 (I): N 119.380 119.380 120.288 -0.908 RESID 217 (I): HA 4.560 4.560 4.553 0.007 RESID 217 (I): CA 59.680 59.680 60.793 -1.113 RESID 217 (I): CB 41.330 41.330 39.938 1.392 RESID 217 (I): H 8.240 8.240 8.292 -0.052 RESID 218 (I): N 124.610 124.610 126.565 -1.955 RESID 218 (I): HA 4.890 4.890 4.811 0.079 RESID 218 (I): C 175.090 175.090 174.977 0.113 RESID 218 (I): CA 58.820 58.820 58.449 0.371 RESID 218 (I): CB 39.100 39.100 38.528 0.572 RESID 218 (I): H 8.990 8.990 8.468 0.522 RESID 219 (V): N 125.660 125.660 126.899 -1.239 RESID 219 (V): HA 4.370 4.370 4.201 0.169 RESID 219 (V): C 173.230 173.230 174.028 -0.798 RESID 219 (V): CA 60.060 60.060 60.894 -0.834 RESID 219 (V): CB 34.560 34.560 33.633 0.927 RESID 219 (V): H 8.790 8.790 8.558 0.232 RESID 220 (R): N 126.240 126.240 127.802 -1.562 RESID 220 (R): HA 4.670 4.670 5.004 -0.334 RESID 220 (R): C 175.790 175.790 174.629 1.161 RESID 220 (R): CA 54.390 54.390 54.554 -0.164 RESID 220 (R): CB 32.380 32.380 32.296 0.084 RESID 220 (R): H 8.640 8.640 8.411 0.229 RESID 221 (F): N 126.560 126.560 125.936 0.624 RESID 221 (F): HA 4.790 4.790 4.761 0.029 RESID 221 (F): C 175.590 175.590 176.115 -0.525 RESID 221 (F): CA 58.290 58.290 57.858 0.432 RESID 221 (F): CB 40.760 40.760 40.706 0.054 RESID 221 (F): H 9.250 9.250 8.501 0.749 RESID 222 (T): N 114.780 114.780 116.767 -1.987 RESID 222 (T): HA 3.900 3.900 4.276 -0.376 RESID 222 (T): C 174.910 174.910 175.024 -0.114 RESID 222 (T): CA 65.610 65.610 65.529 0.081 RESID 222 (T): CB 68.390 68.390 69.212 -0.822 RESID 222 (T): H 8.290 8.290 8.459 -0.169 RESID 223 (K): N 118.710 118.710 121.556 -2.846 RESID 223 (K): HA 4.740 4.740 4.696 0.044 RESID 223 (K): CA 54.130 54.130 54.062 0.068 RESID 223 (K): CB 33.910 33.910 32.878 1.032 RESID 223 (K): H 7.900 7.900 8.168 -0.268 RESID 224 (V): HA 3.800 3.800 3.675 0.125 RESID 224 (V): CA 65.400 65.400 66.639 -1.239 RESID 224 (V): CB 31.490 31.490 31.052 0.438 RESID 225 (E): N 120.080 120.080 119.984 0.096 RESID 225 (E): HA 4.060 4.060 4.026 0.034 RESID 225 (E): C 178.150 178.150 179.046 -0.896 RESID 225 (E): CA 58.950 58.950 59.408 -0.459 RESID 225 (E): CB 28.640 28.640 29.094 -0.454 RESID 225 (E): H 9.190 9.190 8.530 0.660 RESID 226 (M): N 118.130 118.130 119.464 -1.334 RESID 226 (M): HA 3.900 3.900 4.024 -0.124 RESID 226 (M): C 176.870 176.870 177.622 -0.752 RESID 226 (M): CA 57.190 57.190 58.551 -1.361 RESID 226 (M): CB 31.280 31.280 32.295 -1.015 RESID 226 (M): H 7.470 7.470 7.359 0.111 RESID 227 (K): N 119.370 119.370 118.794 0.576 RESID 227 (K): HA 3.390 3.390 3.323 0.067 RESID 227 (K): C 177.370 177.370 178.460 -1.090 RESID 227 (K): CA 59.480 59.480 59.576 -0.096 RESID 227 (K): CB 31.260 31.260 32.189 -0.929 RESID 227 (K): H 6.980 6.980 7.577 -0.597 RESID 228 (E): N 116.640 116.640 118.908 -2.268 RESID 228 (E): HA 3.810 3.810 3.957 -0.147 RESID 228 (E): C 179.260 179.260 178.770 0.490 RESID 228 (E): CA 58.960 58.960 59.247 -0.287 RESID 228 (E): CB 28.920 28.920 29.225 -0.305 RESID 228 (E): H 7.660 7.660 7.755 -0.095 RESID 229 (K): N 118.920 118.920 119.715 -0.795 RESID 229 (K): HA 3.740 3.740 3.925 -0.185 RESID 229 (K): C 179.450 179.450 178.684 0.766 RESID 229 (K): CA 59.730 59.730 58.764 0.966 RESID 229 (K): CB 32.560 32.560 31.941 0.619 RESID 229 (K): H 7.930 7.930 7.581 0.349 RESID 230 (M): N 119.030 119.030 119.398 -0.368 RESID 230 (M): HA 3.480 3.480 3.694 -0.214 RESID 230 (M): C 176.880 176.880 177.960 -1.080 RESID 230 (M): CA 58.520 58.520 58.936 -0.416 RESID 230 (M): CB 31.590 31.590 32.253 -0.663 RESID 230 (M): H 7.740 7.740 7.424 0.316 RESID 231 (L): N 118.880 118.880 119.381 -0.501 RESID 231 (L): HA 3.760 3.760 3.792 -0.032 RESID 231 (L): C 179.130 179.130 178.810 0.320 RESID 231 (L): CA 57.710 57.710 58.041 -0.331 RESID 231 (L): CB 41.520 41.520 41.472 0.048 RESID 231 (L): H 7.840 7.840 7.702 0.138 RESID 232 (R): N 119.170 119.170 118.352 0.818 RESID 232 (R): HA 3.770 3.770 3.812 -0.042 RESID 232 (R): C 178.200 178.200 178.523 -0.323 RESID 232 (R): CA 59.360 59.360 59.659 -0.299 RESID 232 (R): CB 29.720 29.720 29.849 -0.129 RESID 232 (R): H 8.080 8.080 7.885 0.195 RESID 233 (A): N 121.390 121.390 121.228 0.162 RESID 233 (A): HA 3.890 3.890 3.994 -0.104 RESID 233 (A): C 180.430 180.430 179.426 1.004 RESID 233 (A): CA 54.560 54.560 54.799 -0.239 RESID 233 (A): CB 16.910 16.910 17.585 -0.675 RESID 233 (A): H 7.580 7.580 7.694 -0.114 RESID 234 (A): N 120.730 120.730 121.311 -0.581 RESID 234 (A): HA 3.950 3.950 4.377 -0.427 RESID 234 (A): C 179.950 179.950 179.475 0.475 RESID 234 (A): CA 55.420 55.420 55.340 0.080 RESID 234 (A): CB 18.890 18.890 18.212 0.678 RESID 234 (A): H 8.000 8.000 7.650 0.350 RESID 235 (R): N 120.080 120.080 118.719 1.361 RESID 235 (R): HA 3.970 3.970 3.982 -0.012 RESID 235 (R): C 178.900 178.900 178.644 0.256 RESID 235 (R): CA 59.090 59.090 59.301 -0.211 RESID 235 (R): CB 29.500 29.500 30.309 -0.809 RESID 235 (R): H 8.140 8.140 7.929 0.211 RESID 236 (E): N 118.410 118.410 118.424 -0.014 RESID 236 (E): HA 3.910 3.910 4.111 -0.201 RESID 236 (E): C 178.010 178.010 178.855 -0.845 RESID 236 (E): CA 58.490 58.490 58.878 -0.388 RESID 236 (E): CB 29.440 29.440 29.582 -0.142 RESID 236 (E): H 8.040 8.040 7.795 0.245 RESID 237 (K): N 118.720 118.720 117.971 0.749 RESID 237 (K): HA 4.200 4.200 4.119 0.081 RESID 237 (K): C 178.260 178.260 178.113 0.147 RESID 237 (K): CA 57.780 57.780 57.350 0.430 RESID 237 (K): CB 33.480 33.480 32.908 0.572 RESID 237 (K): H 7.820 7.820 7.908 -0.088 RESID 238 (G): N 107.260 107.260 106.585 0.675 RESID 238 (G): C 172.950 172.950 173.823 -0.873 RESID 238 (G): CA 46.010 46.010 45.388 0.622 RESID 238 (G): H 8.000 8.000 8.184 -0.184 RESID 239 (R): N 121.760 121.760 120.929 0.831 RESID 239 (R): HA 4.320 4.320 4.489 -0.169 RESID 239 (R): C 173.520 173.520 173.718 -0.198 RESID 239 (R): CA 55.630 55.630 55.492 0.138 RESID 239 (R): CB 31.420 31.420 31.794 -0.374 RESID 239 (R): H 7.410 7.410 7.828 -0.418 RESID 240 (V): N 126.490 126.490 126.909 -0.419 RESID 240 (V): HA 4.130 4.130 4.636 -0.506 RESID 240 (V): C 175.120 175.120 174.964 0.156 RESID 240 (V): CA 60.780 60.780 60.828 -0.048 RESID 240 (V): CB 33.570 33.570 33.756 -0.186 RESID 240 (V): H 8.800 8.800 8.613 0.187 RESID 241 (T): N 115.050 115.050 116.207 -1.157 RESID 241 (T): HA 5.040 5.040 4.982 0.058 RESID 241 (T): C 173.640 173.640 173.068 0.572 RESID 241 (T): CA 59.290 59.290 59.573 -0.283 RESID 241 (T): CB 72.630 72.630 71.895 0.735 RESID 241 (T): H 8.880 8.880 8.411 0.469 RESID 242 (L): N 118.610 118.610 123.838 -5.228 RESID 242 (L): HA 4.500 4.500 4.712 -0.212 RESID 242 (L): CA 53.800 53.800 53.782 0.018 RESID 242 (L): CB 43.920 43.920 44.016 -0.096 RESID 242 (L): H 8.760 8.760 8.794 -0.034 RESID 243 (K): HA 3.740 3.740 3.935 -0.195 RESID 243 (K): CA 55.990 55.990 57.651 -1.661 RESID 243 (K): CB 29.030 29.030 30.130 -1.100 RESID 243 (K): H 11.730 11.730 9.301 2.429 RESID 244 (G): N 128.890 128.890 103.994 24.896 RESID 244 (G): C 173.220 173.220 174.185 -0.965 RESID 244 (G): CA 45.100 45.100 45.090 0.009 RESID 244 (G): H 9.020 9.020 8.384 0.636 RESID 245 (K): N 123.000 123.000 121.802 1.198 RESID 245 (K): HA 4.700 4.700 4.790 -0.090 RESID 245 (K): CA 52.710 52.710 52.999 -0.289 RESID 245 (K): CB 32.510 32.510 33.103 -0.593 RESID 245 (K): H 7.670 7.670 7.622 0.048 RESID 246 (P): HA 4.540 4.540 4.466 0.074 RESID 246 (P): CA 63.570 63.570 62.797 0.773 RESID 246 (P): CB 32.180 32.180 31.901 0.279 RESID 247 (I): N 119.200 119.200 118.243 0.957 RESID 247 (I): HA 4.580 4.580 4.618 -0.038 RESID 247 (I): C 173.710 173.710 174.127 -0.417 RESID 247 (I): CA 59.500 59.500 59.158 0.342 RESID 247 (I): CB 41.630 41.630 41.713 -0.083 RESID 247 (I): H 8.420 8.420 8.176 0.244 RESID 248 (R): N 117.120 117.120 119.086 -1.966 RESID 248 (R): HA 4.690 4.690 4.846 -0.156 RESID 248 (R): C 173.680 173.680 174.556 -0.876 RESID 248 (R): CA 54.840 54.840 54.740 0.100 RESID 248 (R): CB 34.000 34.000 33.618 0.382 RESID 248 (R): H 8.410 8.410 8.271 0.139 RESID 249 (L): N 125.160 125.160 124.160 1.000 RESID 249 (L): HA 5.240 5.240 5.352 -0.112 RESID 249 (L): C 175.560 175.560 177.026 -1.466 RESID 249 (L): CA 53.990 53.990 53.824 0.166 RESID 249 (L): CB 44.060 44.060 44.285 -0.225 RESID 249 (L): H 8.660 8.660 8.586 0.074 RESID 250 (T): N 116.470 116.470 116.024 0.446 RESID 250 (T): HA 4.580 4.580 4.689 -0.109 RESID 250 (T): C 171.980 171.980 172.821 -0.841 RESID 250 (T): CA 59.370 59.370 60.783 -1.413 RESID 250 (T): CB 70.790 70.790 71.261 -0.471 RESID 250 (T): H 8.860 8.860 8.529 0.331 RESID 251 (V): N 117.290 117.290 116.333 0.957 RESID 251 (V): HA 4.550 4.550 4.444 0.106 RESID 251 (V): C 174.770 174.770 174.943 -0.173 RESID 251 (V): CA 60.910 60.910 61.033 -0.123 RESID 251 (V): CB 33.870 33.870 33.447 0.423 RESID 251 (V): H 8.070 8.070 8.188 -0.118 RESID 252 (D): HA 4.300 4.300 4.862 -0.562 RESID 252 (D): CA 55.800 55.800 52.942 2.858 RESID 252 (D): CB 42.700 42.700 43.355 -0.655 RESID 254 (S): HA 4.280 4.280 4.448 -0.168 RESID 254 (S): CA 57.590 57.590 58.418 -0.828 RESID 254 (S): CB 63.810 63.810 64.303 -0.493 RESID 255 (A): HA 4.000 4.000 3.991 0.009 RESID 255 (A): CA 55.220 55.220 54.713 0.507 RESID 255 (A): CB 18.000 18.000 18.706 -0.706 RESID 256 (E): N 118.420 118.420 119.288 -0.868 RESID 256 (E): HA 3.960 3.960 3.982 -0.022 RESID 256 (E): C 179.050 179.050 178.378 0.672 RESID 256 (E): CA 59.690 59.690 59.237 0.453 RESID 256 (E): CB 28.920 28.920 29.254 -0.334 RESID 256 (E): H 8.770 8.770 8.615 0.155 RESID 257 (T): N 119.340 119.340 116.397 2.943 RESID 257 (T): HA 3.900 3.900 3.966 -0.066 RESID 257 (T): C 175.990 175.990 176.712 -0.722 RESID 257 (T): CA 65.720 65.720 66.616 -0.896 RESID 257 (T): CB 67.970 67.970 68.572 -0.602 RESID 257 (T): H 7.980 7.980 7.670 0.310 RESID 258 (L): N 122.650 122.650 121.309 1.341 RESID 258 (L): HA 3.790 3.790 3.881 -0.091 RESID 258 (L): CA 58.310 58.310 58.203 0.107 RESID 258 (L): CB 41.480 41.480 41.381 0.099 RESID 258 (L): H 8.270 8.270 7.655 0.615 RESID 259 (Q): N 119.290 119.290 118.819 0.471 RESID 259 (Q): HA 3.920 3.920 3.879 0.041 RESID 259 (Q): C 177.610 177.610 178.174 -0.564 RESID 259 (Q): CA 58.590 58.590 59.122 -0.532 RESID 259 (Q): CB 27.590 27.590 28.678 -1.088 RESID 259 (Q): H 8.080 8.080 7.877 0.203 RESID 260 (A): N 122.190 122.190 122.234 -0.044 RESID 260 (A): HA 3.960 3.960 4.210 -0.250 RESID 260 (A): C 180.380 180.380 179.876 0.504 RESID 260 (A): CA 54.920 54.920 54.959 -0.039 RESID 260 (A): CB 18.150 18.150 18.346 -0.196 RESID 260 (A): H 7.850 7.850 7.964 -0.114 RESID 261 (R): N 116.960 116.960 118.211 -1.251 RESID 261 (R): HA 3.840 3.840 4.116 -0.276 RESID 261 (R): C 179.040 179.040 178.827 0.213 RESID 261 (R): CA 60.420 60.420 59.443 0.977 RESID 261 (R): CB 29.720 29.720 30.160 -0.440 RESID 261 (R): H 8.160 8.160 7.795 0.365 RESID 262 (R): N 120.630 120.630 118.786 1.844 RESID 262 (R): HA 3.950 3.950 4.099 -0.149 RESID 262 (R): C 179.880 179.880 179.227 0.653 RESID 262 (R): CA 59.210 59.210 58.749 0.461 RESID 262 (R): CB 29.950 29.950 29.904 0.046 RESID 262 (R): H 7.950 7.950 7.862 0.088 RESID 263 (E): N 119.350 119.350 120.294 -0.944 RESID 263 (E): HA 3.920 3.920 3.983 -0.063 RESID 263 (E): C 178.200 178.200 179.067 -0.867 RESID 263 (E): CA 58.360 58.360 59.194 -0.834 RESID 263 (E): CB 29.510 29.510 29.209 0.301 RESID 263 (E): H 8.030 8.030 8.009 0.021 RESID 264 (W): N 115.540 115.540 120.188 -4.648 RESID 264 (W): HA 4.890 4.890 4.594 0.296 RESID 264 (W): C 177.050 177.050 178.022 -0.972 RESID 264 (W): CA 57.260 57.260 58.472 -1.212 RESID 264 (W): CB 31.870 31.870 29.217 2.653 RESID 264 (W): H 7.450 7.450 8.309 -0.859 RESID 265 (G): N 107.210 107.210 108.189 -0.979 RESID 265 (G): C 172.760 172.760 173.332 -0.572 RESID 265 (G): CA 49.140 49.140 48.138 1.002 RESID 265 (G): H 7.900 7.900 7.975 -0.075 RESID 266 (P): HA 4.260 4.260 4.201 0.059 RESID 266 (P): CA 65.730 65.730 65.880 -0.150 RESID 266 (P): CB 32.060 32.060 31.331 0.729 RESID 267 (I): N 117.340 117.340 117.289 0.051 RESID 267 (I): HA 3.380 3.380 3.646 -0.266 RESID 267 (I): C 176.360 176.360 177.914 -1.554 RESID 267 (I): CA 65.110 65.110 64.996 0.115 RESID 267 (I): CB 38.850 38.850 37.965 0.885 RESID 267 (I): H 7.610 7.610 7.761 -0.151 RESID 268 (F): N 120.580 120.580 120.014 0.566 RESID 268 (F): HA 3.420 3.420 3.939 -0.519 RESID 268 (F): C 176.540 176.540 177.302 -0.762 RESID 268 (F): CA 62.420 62.420 62.428 -0.008 RESID 268 (F): CB 39.860 39.860 39.172 0.688 RESID 268 (F): H 8.980 8.980 8.334 0.646 RESID 269 (N): N 115.760 115.760 117.707 -1.947 RESID 269 (N): HA 4.300 4.300 4.422 -0.122 RESID 269 (N): C 177.910 177.910 177.641 0.269 RESID 269 (N): CA 56.450 56.450 56.669 -0.219 RESID 269 (N): CB 37.830 37.830 38.478 -0.648 RESID 269 (N): H 8.610 8.610 8.091 0.519 RESID 270 (I): N 121.250 121.250 120.392 0.858 RESID 270 (I): HA 3.700 3.700 3.542 0.158 RESID 270 (I): C 177.420 177.420 177.703 -0.283 RESID 270 (I): CA 64.800 64.800 65.453 -0.652 RESID 270 (I): CB 38.770 38.770 37.769 1.001 RESID 270 (I): H 7.270 7.270 7.771 -0.501 RESID 271 (L): N 116.960 116.960 119.448 -2.488 RESID 271 (L): HA 3.600 3.600 3.423 0.177 RESID 271 (L): C 178.810 178.810 178.566 0.244 RESID 271 (L): CA 57.030 57.030 57.970 -0.940 RESID 271 (L): CB 41.110 41.110 41.015 0.095 RESID 271 (L): H 7.720 7.720 7.708 0.012 RESID 272 (K): N 120.260 120.260 119.927 0.333 RESID 272 (K): HA 3.730 3.730 3.751 -0.021 RESID 272 (K): C 180.550 180.550 179.261 1.289 RESID 272 (K): CA 58.460 58.460 59.802 -1.342 RESID 272 (K): CB 32.090 32.090 32.092 -0.002 RESID 272 (K): H 8.610 8.610 7.634 0.976 RESID 273 (E): N 120.800 120.800 119.201 1.599 RESID 273 (E): HA 3.980 3.980 4.127 -0.147 RESID 273 (E): C 177.290 177.290 178.448 -1.158 RESID 273 (E): CA 58.640 58.640 58.621 0.019 RESID 273 (E): CB 29.340 29.340 29.357 -0.017 RESID 273 (E): H 7.810 7.810 7.813 -0.003 RESID 274 (K): N 114.830 114.830 116.432 -1.602 RESID 274 (K): HA 4.330 4.330 4.443 -0.113 RESID 274 (K): C 174.790 174.790 175.677 -0.887 RESID 274 (K): CA 53.880 53.880 55.375 -1.495 RESID 274 (K): CB 30.630 30.630 31.843 -1.213 RESID 274 (K): H 7.330 7.330 7.554 -0.224 RESID 275 (N): N 111.200 111.200 114.991 -3.791 RESID 275 (N): HA 4.670 4.670 4.400 0.270 RESID 275 (N): C 175.200 175.200 175.041 0.159 RESID 275 (N): CA 54.950 54.950 54.505 0.445 RESID 275 (N): CB 36.180 36.180 36.693 -0.513 RESID 275 (N): H 7.540 7.540 8.006 -0.466 RESID 276 (F): N 114.500 114.500 115.860 -1.360 RESID 276 (F): HA 4.380 4.380 4.543 -0.163 RESID 276 (F): C 173.570 173.570 175.607 -2.037 RESID 276 (F): CA 59.210 59.210 58.293 0.917 RESID 276 (F): CB 39.000 39.000 40.177 -1.177 RESID 276 (F): H 8.180 8.180 8.261 -0.081 RESID 277 (Q): N 112.830 112.830 114.299 -1.469 RESID 277 (Q): HA 3.840 3.840 4.019 -0.179 RESID 277 (Q): C 171.830 171.830 173.423 -1.593 RESID 277 (Q): CA 55.610 55.610 55.510 0.100 RESID 277 (Q): CB 26.720 26.720 26.597 0.123 RESID 277 (Q): H 8.530 8.530 8.429 0.101 RESID 278 (P): HA 5.360 5.360 4.842 0.518 RESID 278 (P): CA 61.730 61.730 62.581 -0.851 RESID 278 (P): CB 33.230 33.230 32.317 0.913 RESID 279 (R): N 118.070 118.070 122.895 -4.825 RESID 279 (R): HA 4.640 4.640 5.039 -0.399 RESID 279 (R): C 174.520 174.520 174.921 -0.401 RESID 279 (R): CA 55.320 55.320 55.086 0.234 RESID 279 (R): CB 34.640 34.640 35.069 -0.429 RESID 279 (R): H 8.750 8.750 8.742 0.008 RESID 280 (I): N 123.850 123.850 122.113 1.737 RESID 280 (I): HA 4.950 4.950 5.058 -0.108 RESID 280 (I): C 175.550 175.550 176.122 -0.572 RESID 280 (I): CA 58.940 58.940 59.109 -0.169 RESID 280 (I): CB 38.190 38.190 39.178 -0.988 RESID 280 (I): H 8.650 8.650 8.508 0.142 RESID 281 (S): N 122.920 122.920 120.731 2.189 RESID 281 (S): HA 4.720 4.720 4.874 -0.154 RESID 281 (S): C 172.570 172.570 172.742 -0.172 RESID 281 (S): CA 56.560 56.560 56.907 -0.347 RESID 281 (S): CB 65.420 65.420 66.486 -1.066 RESID 281 (S): H 9.020 9.020 8.395 0.625 RESID 282 (Y): N 122.550 122.550 125.220 -2.670 RESID 282 (Y): HA 4.400 4.400 4.326 0.074 RESID 282 (Y): CA 56.580 56.580 57.263 -0.683 RESID 282 (Y): CB 38.910 38.910 38.754 0.156 RESID 282 (Y): H 8.570 8.570 8.826 -0.256 RESID 283 (P): HA 3.340 3.340 3.136 0.204 RESID 283 (P): CA 64.280 64.280 63.767 0.513 RESID 283 (P): CB 32.320 32.320 31.727 0.593 RESID 284 (A): N 124.960 124.960 117.569 7.391 RESID 284 (A): HA 4.180 4.180 4.407 -0.227 RESID 284 (A): C 175.250 175.250 175.493 -0.243 RESID 284 (A): CA 51.420 51.420 51.572 -0.152 RESID 284 (A): CB 19.180 19.180 19.248 -0.068 RESID 284 (A): H 8.100 8.100 7.718 0.382 RESID 285 (K): N 121.790 121.790 119.655 2.135 RESID 285 (K): HA 4.690 4.690 4.374 0.316 RESID 285 (K): C 175.310 175.310 174.750 0.560 RESID 285 (K): CA 55.780 55.780 55.697 0.083 RESID 285 (K): CB 34.010 34.010 34.495 -0.485 RESID 285 (K): H 8.730 8.730 7.862 0.868 RESID 286 (L): N 126.910 126.910 125.274 1.636 RESID 286 (L): HA 4.580 4.580 4.542 0.038 RESID 286 (L): C 174.700 174.700 174.387 0.313 RESID 286 (L): CA 53.480 53.480 53.300 0.180 RESID 286 (L): CB 42.570 42.570 44.367 -1.796 RESID 286 (L): H 8.050 8.050 8.018 0.032 RESID 287 (S): N 120.460 120.460 120.646 -0.186 RESID 287 (S): HA 5.560 5.560 5.111 0.449 RESID 287 (S): C 173.680 173.680 172.878 0.802 RESID 287 (S): CA 55.410 55.410 56.092 -0.682 RESID 287 (S): CB 67.210 67.210 65.681 1.529 RESID 287 (S): H 9.060 9.060 8.434 0.626 RESID 288 (F): N 111.780 111.780 116.885 -5.105 RESID 288 (F): HA 4.530 4.530 5.187 -0.657 RESID 288 (F): C 171.680 171.680 172.922 -1.242 RESID 288 (F): CA 56.800 56.800 56.356 0.444 RESID 288 (F): CB 38.220 38.220 41.468 -3.248 RESID 288 (F): H 7.750 7.750 7.803 -0.053 RESID 289 (I): N 119.320 119.320 120.454 -1.134 RESID 289 (I): HA 4.360 4.360 4.715 -0.355 RESID 289 (I): C 175.550 175.550 174.669 0.881 RESID 289 (I): CA 60.320 60.320 60.671 -0.351 RESID 289 (I): CB 38.140 38.140 39.717 -1.577 RESID 289 (I): H 8.550 8.550 8.281 0.269 RESID 290 (S): N 121.440 121.440 120.823 0.617 RESID 290 (S): HA 4.760 4.760 4.723 0.037 RESID 290 (S): C 174.610 174.610 174.451 0.159 RESID 290 (S): CA 57.140 57.140 56.681 0.459 RESID 290 (S): CB 64.890 64.890 65.784 -0.894 RESID 290 (S): H 8.730 8.730 8.555 0.175 RESID 291 (E): N 126.070 126.070 124.682 1.388 RESID 291 (E): HA 3.790 3.790 4.013 -0.223 RESID 291 (E): C 176.830 176.830 176.145 0.685 RESID 291 (E): CA 57.190 57.190 57.335 -0.145 RESID 291 (E): CB 26.810 26.810 28.201 -1.391 RESID 291 (E): H 9.370 9.370 9.141 0.229 RESID 292 (G): N 128.350 128.350 103.596 24.754 RESID 292 (G): CA 45.340 45.340 44.954 0.386 RESID 292 (G): H 8.380 8.380 8.158 0.222 RESID 293 (E): N 119.970 119.970 120.586 -0.616 RESID 293 (E): HA 4.580 4.580 4.684 -0.104 RESID 293 (E): C 173.900 173.900 175.321 -1.421 RESID 293 (E): CA 53.980 53.980 54.571 -0.591 RESID 293 (E): CB 33.360 33.360 32.486 0.875 RESID 293 (E): H 7.670 7.670 8.138 -0.468 RESID 294 (I): N 122.950 122.950 121.983 0.967 RESID 294 (I): HA 3.830 3.830 4.331 -0.501 RESID 294 (I): C 174.750 174.750 176.026 -1.276 RESID 294 (I): CA 61.490 61.490 61.118 0.372 RESID 294 (I): CB 37.700 37.700 38.748 -1.048 RESID 294 (I): H 8.330 8.330 8.446 -0.116 RESID 295 (K): N 127.810 127.810 126.370 1.440 RESID 295 (K): HA 4.090 4.090 4.444 -0.354 RESID 295 (K): C 173.440 173.440 173.897 -0.457 RESID 295 (K): CA 52.560 52.560 53.197 -0.637 RESID 295 (K): CB 34.220 34.220 34.522 -0.301 RESID 295 (K): H 8.050 8.050 7.989 0.061 RESID 296 (Y): N 116.060 116.060 120.240 -4.180 RESID 296 (Y): HA 4.570 4.570 4.715 -0.145 RESID 296 (Y): C 175.320 175.320 175.195 0.125 RESID 296 (Y): CA 56.590 56.590 56.807 -0.217 RESID 296 (Y): CB 41.950 41.950 41.366 0.584 RESID 296 (Y): H 7.500 7.500 7.958 -0.458 RESID 297 (F): N 117.800 117.800 119.726 -1.926 RESID 297 (F): HA 4.600 4.600 4.856 -0.256 RESID 297 (F): C 175.140 175.140 174.958 0.182 RESID 297 (F): CA 57.200 57.200 56.998 0.202 RESID 297 (F): CB 41.890 41.890 41.834 0.056 RESID 297 (F): H 9.210 9.210 8.574 0.636 RESID 298 (I): N 120.690 120.690 120.765 -0.075 RESID 298 (I): HA 4.230 4.230 4.190 0.040 RESID 298 (I): C 174.580 174.580 175.602 -1.022 RESID 298 (I): CA 62.530 62.530 63.168 -0.638 RESID 298 (I): CB 38.650 38.650 39.070 -0.420 RESID 298 (I): H 8.070 8.070 8.289 -0.219 RESID 299 (D): N 114.350 114.350 119.118 -4.768 RESID 299 (D): HA 4.580 4.580 5.049 -0.469 RESID 299 (D): C 175.880 175.880 176.968 -1.088 RESID 299 (D): CA 52.640 52.640 52.582 0.058 RESID 299 (D): CB 42.550 42.550 43.753 -1.203 RESID 299 (D): H 7.600 7.600 7.864 -0.264 RESID 300 (K): N 118.010 118.010 122.383 -4.373 RESID 300 (K): HA 3.800 3.800 3.950 -0.150 RESID 300 (K): C 178.380 178.380 178.387 -0.007 RESID 300 (K): CA 60.200 60.200 59.689 0.511 RESID 300 (K): CB 32.770 32.770 32.344 0.426 RESID 300 (K): H 8.440 8.440 8.765 -0.326 RESID 301 (Q): N 121.140 121.140 118.812 2.328 RESID 301 (Q): HA 3.750 3.750 4.031 -0.281 RESID 301 (Q): C 177.530 177.530 178.231 -0.701 RESID 301 (Q): CA 59.010 59.010 58.812 0.197 RESID 301 (Q): CB 27.190 27.190 28.487 -1.297 RESID 301 (Q): H 8.310 8.310 7.806 0.504 RESID 302 (M): N 118.760 118.760 117.770 0.990 RESID 302 (M): HA 4.360 4.360 4.250 0.110 RESID 302 (M): C 179.810 179.810 178.817 0.993 RESID 302 (M): CA 59.070 59.070 59.006 0.064 RESID 302 (M): CB 33.320 33.320 32.678 0.642 RESID 302 (M): H 8.570 8.570 7.797 0.773 RESID 303 (L): N 120.450 120.450 120.264 0.186 RESID 303 (L): HA 4.020 4.020 3.436 0.584 RESID 303 (L): CA 57.170 57.170 58.035 -0.866 RESID 303 (L): CB 41.060 41.060 41.385 -0.325 RESID 303 (L): H 7.450 7.450 7.527 -0.077 RESID 304 (R): N 121.480 121.480 119.400 2.080 RESID 304 (R): HA 3.770 3.770 3.897 -0.127 RESID 304 (R): C 178.660 178.660 178.519 0.141 RESID 304 (R): CA 60.550 60.550 60.377 0.173 RESID 304 (R): CB 30.120 30.120 29.853 0.267 RESID 304 (R): H 8.800 8.800 7.782 1.018 RESID 305 (D): N 118.130 118.130 118.946 -0.816 RESID 305 (D): HA 4.280 4.280 4.440 -0.160 RESID 305 (D): C 178.250 178.250 177.792 0.458 RESID 305 (D): CA 57.360 57.360 57.078 0.282 RESID 305 (D): CB 40.250 40.250 40.481 -0.231 RESID 305 (D): H 8.250 8.250 7.792 0.458 RESID 306 (F): N 121.250 121.250 119.550 1.700 RESID 306 (F): HA 4.330 4.330 4.411 -0.081 RESID 306 (F): CA 60.980 60.980 60.896 0.084 RESID 306 (F): CB 41.100 41.100 40.013 1.087 RESID 306 (F): H 7.680 7.680 7.839 -0.159 RESID 307 (V): N 110.960 110.960 116.552 -5.592 RESID 307 (V): HA 3.750 3.750 3.498 0.252 RESID 307 (V): C 176.940 176.940 177.841 -0.901 RESID 307 (V): CA 63.940 63.940 66.010 -2.070 RESID 307 (V): CB 31.170 31.170 31.346 -0.176 RESID 307 (V): H 8.370 8.370 8.271 0.099 RESID 308 (T): N 114.140 114.140 115.030 -0.890 RESID 308 (T): HA 3.670 3.670 4.019 -0.349 RESID 308 (T): C 175.240 175.240 175.879 -0.639 RESID 308 (T): CA 66.450 66.450 65.660 0.790 RESID 308 (T): CB 69.140 69.140 68.393 0.747 RESID 308 (T): H 7.520 7.520 8.077 -0.557 RESID 309 (T): N 106.190 106.190 111.959 -5.769 RESID 309 (T): HA 4.380 4.380 4.372 0.008 RESID 309 (T): CA 60.830 60.830 62.279 -1.449 RESID 309 (T): CB 68.580 68.580 69.782 -1.202 RESID 309 (T): H 6.740 6.740 7.584 -0.844 RESID 310 (R): N 123.090 123.090 121.361 1.729 RESID 310 (R): HA 4.730 4.730 4.758 -0.028 RESID 310 (R): C 173.670 173.670 174.055 -0.385 RESID 310 (R): CA 53.070 53.070 53.822 -0.752 RESID 310 (R): CB 31.480 31.480 30.841 0.639 RESID 310 (R): H 7.290 7.290 7.885 -0.595 RESID 311 (P): HA 4.010 4.010 4.174 -0.164 RESID 311 (P): CA 65.900 65.900 65.820 0.080 RESID 311 (P): CB 32.260 32.260 31.895 0.364 RESID 312 (A): HA 3.950 3.950 4.123 -0.173 RESID 312 (A): CA 55.080 55.080 54.904 0.177 RESID 312 (A): CB 17.890 17.890 18.386 -0.496 RESID 313 (L): N 119.020 119.020 119.758 -0.738 RESID 313 (L): HA 3.960 3.960 4.011 -0.051 RESID 313 (L): C 178.170 178.170 178.262 -0.092 RESID 313 (L): CA 56.670 56.670 57.687 -1.017 RESID 313 (L): CB 42.860 42.860 41.863 0.997 RESID 313 (L): H 7.290 7.290 8.087 -0.797 RESID 314 (K): N 120.940 120.940 119.894 1.046 RESID 314 (K): HA 3.350 3.350 3.815 -0.465 RESID 314 (K): C 177.990 177.990 178.632 -0.642 RESID 314 (K): CA 60.450 60.450 60.097 0.353 RESID 314 (K): CB 31.270 31.270 32.291 -1.021 RESID 314 (K): H 8.420 8.420 7.492 0.928 RESID 315 (E): N 115.500 115.500 118.667 -3.167 RESID 315 (E): HA 3.880 3.880 3.964 -0.084 RESID 315 (E): C 178.490 178.490 179.288 -0.798 RESID 315 (E): CA 58.770 58.770 59.074 -0.304 RESID 315 (E): CB 29.200 29.200 29.571 -0.371 RESID 315 (E): H 7.770 7.770 7.821 -0.051 RESID 316 (L): N 116.930 116.930 120.075 -3.145 RESID 316 (L): HA 4.060 4.060 3.976 0.084 RESID 316 (L): C 179.160 179.160 178.557 0.603 RESID 316 (L): CA 56.930 56.930 57.628 -0.698 RESID 316 (L): CB 43.100 43.100 42.226 0.874 RESID 316 (L): H 7.140 7.140 7.487 -0.347 RESID 317 (L): N 113.750 113.750 116.423 -2.673 RESID 317 (L): HA 4.330 4.330 4.134 0.196 RESID 317 (L): C 176.930 176.930 178.097 -1.167 RESID 317 (L): CA 54.360 54.360 55.764 -1.403 RESID 317 (L): CB 43.060 43.060 41.467 1.593 RESID 317 (L): H 7.600 7.600 7.845 -0.245 RESID 318 (K): N 119.880 119.880 121.326 -1.446 RESID 318 (K): HA 3.790 3.790 3.813 -0.023 RESID 318 (K): C 177.570 177.570 178.216 -0.646 RESID 318 (K): CA 60.640 60.640 60.256 0.384 RESID 318 (K): CB 31.770 31.770 32.196 -0.426 RESID 318 (K): H 7.750 7.750 8.122 -0.372 RESID 319 (E): N 118.990 118.990 116.254 2.736 RESID 319 (E): HA 4.110 4.110 4.130 -0.020 RESID 319 (E): C 179.240 179.240 177.671 1.569 RESID 319 (E): CA 58.860 58.860 58.377 0.483 RESID 319 (E): CB 28.880 28.880 29.486 -0.606 RESID 319 (E): H 8.110 8.110 8.517 -0.407 RESID 320 (A): N 122.960 122.960 121.237 1.723 RESID 320 (A): HA 4.080 4.080 4.065 0.015 RESID 320 (A): C 178.910 178.910 179.136 -0.226 RESID 320 (A): CA 53.900 53.900 54.528 -0.628 RESID 320 (A): CB 18.470 18.470 18.994 -0.524 RESID 320 (A): H 8.080 8.080 7.555 0.525 RESID 321 (L): N 115.230 115.230 115.324 -0.094 RESID 321 (L): HA 4.220 4.220 4.072 0.148 RESID 321 (L): C 175.960 175.960 176.452 -0.492 RESID 321 (L): CA 54.110 54.110 55.578 -1.468 RESID 321 (L): CB 42.890 42.890 42.496 0.394 RESID 321 (L): H 7.950 7.950 7.870 0.080 RESID 322 (N): N 118.980 118.980 113.285 5.695 RESID 322 (N): HA 4.450 4.450 4.266 0.184 RESID 322 (N): CA 53.940 53.940 53.824 0.116 RESID 322 (N): CB 37.720 37.720 36.282 1.438 RESID 322 (N): H 7.790 7.790 7.659 0.131 RESID 323 (M): CA 56.300 56.300 56.521 -0.221 RESID 323 (M): CB 32.660 32.660 32.995 -0.335 RESID 324 (E): N 120.680 120.680 120.830 -0.150 RESID 324 (E): HA 4.110 4.110 4.065 0.045 RESID 324 (E): CA 56.550 56.550 59.136 -2.586 RESID 324 (E): CB 29.550 29.550 29.099 0.451 RESID 324 (E): H 8.420 8.420 8.534 -0.114 RESID 325 (R): CA 55.770 55.770 57.197 -1.427 RESID 325 (R): CB 30.930 30.930 30.006 0.924 RESID 326 (N): N 124.770 124.770 119.628 5.142 RESID 326 (N): CA 54.590 54.590 53.821 0.769 RESID 326 (N): H 7.990 7.990 7.920 0.070 RESID 327 (N): HA 4.580 4.580 4.652 -0.072 RESID 327 (N): CA 53.390 53.390 52.987 0.403 RESID 327 (N): CB 38.720 38.720 39.355 -0.635 RESID 328 (R): N 125.770 125.770 120.188 5.582 RESID 328 (R): HA 4.010 4.010 4.420 -0.410 RESID 328 (R): CA 57.290 57.290 56.998 0.292 RESID 328 (R): CB 31.260 31.260 29.917 1.343 RESID 328 (R): H 7.780 7.780 7.956 -0.176 N HA C CA CB H RESID 157 (N): ----- -0.615 0.738 0.927 -2.020 ----- RESID 158 (L): -4.248 -0.213 ----- 0.987 -2.398 -0.447 RESID 159 (R): ----- 0.600 -0.250 -0.986 1.466 ----- RESID 160 (L): -4.749 0.275 2.121 -1.196 -1.572 0.943 RESID 161 (I): 1.442 -0.275 0.255 0.976 0.697 0.780 RESID 162 (G): 1.828 ----- 1.024 0.012 ----- 0.116 RESID 163 (V): 4.748 -0.556 ----- 0.842 -1.813 0.665 RESID 164 (P): ----- -0.417 ----- 0.547 -0.056 ----- RESID 165 (E): 3.076 -0.276 -0.269 0.202 -1.100 0.001 RESID 166 (S): 0.993 -0.167 ----- -0.578 -0.250 -0.112 RESID 167 (D): ----- -0.230 ----- -0.812 -0.347 ----- RESID 168 (V): -0.081 -0.222 -0.265 0.190 -0.096 0.296 RESID 169 (E): 3.381 -0.221 -1.483 0.128 0.827 0.212 RESID 170 (N): -0.983 -0.040 ----- -0.791 -1.178 -0.724 RESID 171 (G): ----- ----- ----- 0.391 ----- ----- RESID 172 (T): -1.317 0.074 -0.958 -0.539 0.045 0.002 RESID 173 (K): 0.275 0.085 0.479 -1.048 0.053 0.135 RESID 174 (L): 1.441 -0.076 -0.804 0.183 0.643 0.265 RESID 175 (E): 1.231 -0.233 -0.420 0.658 -0.297 0.520 RESID 176 (N): 0.016 -0.128 -0.683 -0.432 -0.749 0.119 RESID 177 (T): 1.492 -0.238 -0.926 -0.156 -0.667 0.121 RESID 178 (L): 0.271 -0.073 ----- -0.833 -1.266 0.169 RESID 179 (Q): -0.233 -0.007 0.260 -0.045 -0.995 0.053 RESID 180 (D): 1.202 -0.068 0.470 -0.020 -0.889 0.424 RESID 181 (I): 0.661 -0.283 0.835 0.387 0.173 0.442 RESID 182 (I): 2.907 -0.110 -1.052 0.593 0.049 0.716 RESID 183 (Q): 0.285 -0.322 -1.008 0.110 -0.402 0.690 RESID 184 (E): -2.111 -0.195 -0.962 -0.642 -0.019 0.130 RESID 185 (N): -1.140 -0.235 -0.955 1.294 0.977 -0.468 RESID 186 (F): -2.649 0.438 ----- -1.334 0.900 0.268 RESID 187 (P): ----- -0.084 ----- -0.763 -0.593 ----- RESID 188 (N): ----- -0.049 ----- -0.268 -0.426 ----- RESID 189 (L): 1.264 -0.239 -0.628 -0.833 -0.067 0.075 RESID 190 (A): -1.264 0.028 -0.873 -1.177 0.361 -0.028 RESID 191 (R): -1.955 0.043 -1.965 -1.141 0.037 -0.353 RESID 192 (Q): -1.282 -0.013 -1.130 -1.048 0.137 0.038 RESID 193 (A): 2.120 0.141 ----- -0.349 2.183 0.008 RESID 194 (N): ----- -0.220 ----- -0.028 -0.770 ----- RESID 195 (V): -0.739 -0.448 -0.621 1.331 -0.160 0.591 RESID 196 (Q): -2.748 -0.291 0.835 0.372 -0.892 -0.215 RESID 197 (I): -1.564 -0.356 -0.911 0.146 -0.026 0.061 RESID 198 (Q): 0.339 -0.135 -0.296 -0.691 -0.017 0.366 RESID 199 (E): -1.245 -0.163 -0.895 -0.674 0.298 -0.017 RESID 200 (I): -0.897 0.201 -1.569 -0.442 -0.096 -0.246 RESID 201 (Q): -2.773 -0.161 1.455 0.422 -0.007 -0.224 RESID 202 (R): -1.292 0.188 -0.236 -0.567 -0.753 0.093 RESID 203 (T): -4.105 -0.374 ----- -1.987 -0.022 -0.392 RESID 204 (P): ----- 0.154 ----- 0.149 1.522 ----- RESID 205 (Q): ----- -0.096 ----- -1.559 0.207 ----- RESID 206 (R): 0.702 0.068 ----- -1.507 0.988 -0.774 RESID 207 (Y): ----- -0.219 ----- 0.086 0.363 ----- RESID 210 (R): ----- ----- ----- 1.190 -0.505 ----- RESID 211 (R): ----- ----- ----- -0.211 -0.063 ----- RESID 212 (A): ----- -0.013 ----- -0.214 1.095 ----- RESID 213 (T): -2.830 0.120 ----- -1.629 0.629 -0.464 RESID 214 (P): ----- -0.183 ----- 0.159 0.050 ----- RESID 215 (R): 1.150 -0.230 2.120 0.523 -0.053 0.513 RESID 216 (H): 5.227 -0.068 ----- -0.074 -0.250 1.056 RESID 217 (I): -0.908 0.007 ----- -1.113 1.392 -0.052 RESID 218 (I): -1.955 0.079 0.113 0.371 0.572 0.522 RESID 219 (V): -1.239 0.169 -0.798 -0.834 0.927 0.232 RESID 220 (R): -1.562 -0.334 1.161 -0.164 0.084 0.229 RESID 221 (F): 0.624 0.029 -0.525 0.432 0.054 0.749 RESID 222 (T): -1.987 -0.376 -0.114 0.081 -0.822 -0.169 RESID 223 (K): -2.846 0.044 ----- 0.068 1.032 -0.268 RESID 224 (V): ----- 0.125 ----- -1.239 0.438 ----- RESID 225 (E): 0.096 0.034 -0.896 -0.459 -0.454 0.660 RESID 226 (M): -1.334 -0.124 -0.752 -1.361 -1.015 0.111 RESID 227 (K): 0.576 0.067 -1.090 -0.096 -0.929 -0.597 RESID 228 (E): -2.268 -0.147 0.490 -0.287 -0.305 -0.095 RESID 229 (K): -0.795 -0.185 0.766 0.966 0.619 0.349 RESID 230 (M): -0.368 -0.214 -1.080 -0.416 -0.663 0.316 RESID 231 (L): -0.501 -0.032 0.320 -0.331 0.048 0.138 RESID 232 (R): 0.818 -0.042 -0.323 -0.299 -0.129 0.195 RESID 233 (A): 0.162 -0.104 1.004 -0.239 -0.675 -0.114 RESID 234 (A): -0.581 -0.427 0.475 0.080 0.678 0.350 RESID 235 (R): 1.361 -0.012 0.256 -0.211 -0.809 0.211 RESID 236 (E): -0.014 -0.201 -0.845 -0.388 -0.142 0.245 RESID 237 (K): 0.749 0.081 0.147 0.430 0.572 -0.088 RESID 238 (G): 0.675 ----- -0.873 0.622 ----- -0.184 RESID 239 (R): 0.831 -0.169 -0.198 0.138 -0.374 -0.418 RESID 240 (V): -0.419 -0.506 0.156 -0.048 -0.186 0.187 RESID 241 (T): -1.157 0.058 0.572 -0.283 0.735 0.469 RESID 242 (L): -5.228 -0.212 ----- 0.018 -0.096 -0.034 RESID 243 (K): ----- -0.195 ----- -1.661 -1.100 2.429 RESID 244 (G): 24.896 ----- -0.965 0.009 ----- 0.636 RESID 245 (K): 1.198 -0.090 ----- -0.289 -0.593 0.048 RESID 246 (P): ----- 0.074 ----- 0.773 0.279 ----- RESID 247 (I): 0.957 -0.038 -0.417 0.342 -0.083 0.244 RESID 248 (R): -1.966 -0.156 -0.876 0.100 0.382 0.139 RESID 249 (L): 1.000 -0.112 -1.466 0.166 -0.225 0.074 RESID 250 (T): 0.446 -0.109 -0.841 -1.413 -0.471 0.331 RESID 251 (V): 0.957 0.106 -0.173 -0.123 0.423 -0.118 RESID 252 (D): ----- -0.562 ----- 2.858 -0.655 ----- RESID 254 (S): ----- -0.168 ----- -0.828 -0.493 ----- RESID 255 (A): ----- 0.009 ----- 0.507 -0.706 ----- RESID 256 (E): -0.868 -0.022 0.672 0.453 -0.334 0.155 RESID 257 (T): 2.943 -0.066 -0.722 -0.896 -0.602 0.310 RESID 258 (L): 1.341 -0.091 ----- 0.107 0.099 0.615 RESID 259 (Q): 0.471 0.041 -0.564 -0.532 -1.088 0.203 RESID 260 (A): -0.044 -0.250 0.504 -0.039 -0.196 -0.114 RESID 261 (R): -1.251 -0.276 0.213 0.977 -0.440 0.365 RESID 262 (R): 1.844 -0.149 0.653 0.461 0.046 0.088 RESID 263 (E): -0.944 -0.063 -0.867 -0.834 0.301 0.021 RESID 264 (W): -4.648 0.296 -0.972 -1.212 2.653 -0.859 RESID 265 (G): -0.979 ----- -0.572 1.002 ----- -0.075 RESID 266 (P): ----- 0.059 ----- -0.150 0.729 ----- RESID 267 (I): 0.051 -0.266 -1.554 0.115 0.885 -0.151 RESID 268 (F): 0.566 -0.519 -0.762 -0.008 0.688 0.646 RESID 269 (N): -1.947 -0.122 0.269 -0.219 -0.648 0.519 RESID 270 (I): 0.858 0.158 -0.283 -0.652 1.001 -0.501 RESID 271 (L): -2.488 0.177 0.244 -0.940 0.095 0.012 RESID 272 (K): 0.333 -0.021 1.289 -1.342 -0.002 0.976 RESID 273 (E): 1.599 -0.147 -1.158 0.019 -0.017 -0.003 RESID 274 (K): -1.602 -0.113 -0.887 -1.495 -1.213 -0.224 RESID 275 (N): -3.791 0.270 0.159 0.445 -0.513 -0.466 RESID 276 (F): -1.360 -0.163 -2.037 0.917 -1.177 -0.081 RESID 277 (Q): -1.469 -0.179 -1.593 0.100 0.123 0.101 RESID 278 (P): ----- 0.518 ----- -0.851 0.913 ----- RESID 279 (R): -4.825 -0.399 -0.401 0.234 -0.429 0.008 RESID 280 (I): 1.737 -0.108 -0.572 -0.169 -0.988 0.142 RESID 281 (S): 2.189 -0.154 -0.172 -0.347 -1.066 0.625 RESID 282 (Y): -2.670 0.074 ----- -0.683 0.156 -0.256 RESID 283 (P): ----- 0.204 ----- 0.513 0.593 ----- RESID 284 (A): 7.391 -0.227 -0.243 -0.152 -0.068 0.382 RESID 285 (K): 2.135 0.316 0.560 0.083 -0.485 0.868 RESID 286 (L): 1.636 0.038 0.313 0.180 -1.796 0.032 RESID 287 (S): -0.186 0.449 0.802 -0.682 1.529 0.626 RESID 288 (F): -5.105 -0.657 -1.242 0.444 -3.248 -0.053 RESID 289 (I): -1.134 -0.355 0.881 -0.351 -1.577 0.269 RESID 290 (S): 0.617 0.037 0.159 0.459 -0.894 0.175 RESID 291 (E): 1.388 -0.223 0.685 -0.145 -1.391 0.229 RESID 292 (G): 24.754 ----- ----- 0.386 ----- 0.222 RESID 293 (E): -0.616 -0.104 -1.421 -0.591 0.875 -0.468 RESID 294 (I): 0.967 -0.501 -1.276 0.372 -1.048 -0.116 RESID 295 (K): 1.440 -0.354 -0.457 -0.637 -0.301 0.061 RESID 296 (Y): -4.180 -0.145 0.125 -0.217 0.584 -0.458 RESID 297 (F): -1.926 -0.256 0.182 0.202 0.056 0.636 RESID 298 (I): -0.075 0.040 -1.022 -0.638 -0.420 -0.219 RESID 299 (D): -4.768 -0.469 -1.088 0.058 -1.203 -0.264 RESID 300 (K): -4.373 -0.150 -0.007 0.511 0.426 -0.326 RESID 301 (Q): 2.328 -0.281 -0.701 0.197 -1.297 0.504 RESID 302 (M): 0.990 0.110 0.993 0.064 0.642 0.773 RESID 303 (L): 0.186 0.584 ----- -0.866 -0.325 -0.077 RESID 304 (R): 2.080 -0.127 0.141 0.173 0.267 1.018 RESID 305 (D): -0.816 -0.160 0.458 0.282 -0.231 0.458 RESID 306 (F): 1.700 -0.081 ----- 0.084 1.087 -0.159 RESID 307 (V): -5.592 0.252 -0.901 -2.070 -0.176 0.099 RESID 308 (T): -0.890 -0.349 -0.639 0.790 0.747 -0.557 RESID 309 (T): -5.769 0.008 ----- -1.449 -1.202 -0.844 RESID 310 (R): 1.729 -0.028 -0.385 -0.752 0.639 -0.595 RESID 311 (P): ----- -0.164 ----- 0.080 0.364 ----- RESID 312 (A): ----- -0.173 ----- 0.177 -0.496 ----- RESID 313 (L): -0.738 -0.051 -0.092 -1.017 0.997 -0.797 RESID 314 (K): 1.046 -0.465 -0.642 0.353 -1.021 0.928 RESID 315 (E): -3.167 -0.084 -0.798 -0.304 -0.371 -0.051 RESID 316 (L): -3.145 0.084 0.603 -0.698 0.874 -0.347 RESID 317 (L): -2.673 0.196 -1.167 -1.403 1.593 -0.245 RESID 318 (K): -1.446 -0.023 -0.646 0.384 -0.426 -0.372 RESID 319 (E): 2.736 -0.020 1.569 0.483 -0.606 -0.407 RESID 320 (A): 1.723 0.015 -0.226 -0.628 -0.524 0.525 RESID 321 (L): -0.094 0.148 -0.492 -1.468 0.394 0.080 RESID 322 (N): 5.695 0.184 ----- 0.116 1.438 0.131 RESID 323 (M): ----- ----- ----- -0.221 -0.335 ----- RESID 324 (E): -0.150 0.045 ----- -2.586 0.451 -0.114 RESID 325 (R): ----- ----- ----- -1.427 0.924 ----- RESID 326 (N): 5.142 ----- ----- 0.769 ----- 0.070 RESID 327 (N): ----- -0.072 ----- 0.403 -0.635 ----- RESID 328 (R): 5.582 -0.410 ----- 0.292 1.343 -0.176 DATA CS_STAT_INFO N RMS: 3.780 ppm Count: 140 Average Difference: -0.111 +/- 3.792 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 172 Average Difference: 0.069 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 117 Average Difference: 0.260 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.773 ppm Count: 170 Average Difference: 0.188 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 162 Average Difference: 0.093 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 141 Average Difference: -0.111 +/- 0.449 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.379 -0.109 RESID 157 (N): HA 5.120 5.120 5.952 -0.832 RESID 157 (N): C 175.250 175.250 173.475 1.775 RESID 157 (N): CA 52.680 52.680 51.271 1.409 RESID 157 (N): CB 40.270 40.270 41.123 -0.853 RESID 158 (L): N 120.760 120.760 121.368 -0.608 RESID 158 (L): HA 4.630 4.630 4.798 -0.168 RESID 158 (L): CA 54.780 54.780 53.841 0.939 RESID 158 (L): CB 44.390 44.390 46.863 -2.473 RESID 158 (L): H 8.760 8.760 8.982 -0.222 RESID 159 (R): HA 5.330 5.330 4.758 0.572 RESID 159 (R): C 174.330 174.330 174.548 -0.218 RESID 159 (R): CA 54.020 54.020 55.062 -1.042 RESID 159 (R): CB 33.450 33.450 32.115 1.335 RESID 160 (L): N 122.550 122.550 127.530 -4.980 RESID 160 (L): HA 5.050 5.050 4.744 0.306 RESID 160 (L): C 176.470 176.470 174.340 2.130 RESID 160 (L): CA 52.990 52.990 54.165 -1.175 RESID 160 (L): CB 43.380 43.380 44.654 -1.274 RESID 160 (L): H 9.360 9.360 8.422 0.938 RESID 161 (I): N 127.980 127.980 126.675 1.305 RESID 161 (I): HA 3.920 3.920 4.101 -0.181 RESID 161 (I): C 175.320 175.320 175.017 0.303 RESID 161 (I): CA 61.620 61.620 60.620 1.000 RESID 161 (I): CB 40.410 40.410 39.474 0.936 RESID 161 (I): H 9.240 9.240 8.450 0.790 RESID 162 (G): N 115.560 115.560 114.130 1.430 RESID 162 (G): C 174.730 174.730 174.017 0.713 RESID 162 (G): CA 44.590 44.590 45.021 -0.431 RESID 162 (G): H 8.920 8.920 8.654 0.266 RESID 163 (V): N 125.950 125.950 121.957 3.993 RESID 163 (V): HA 3.840 3.840 4.397 -0.557 RESID 163 (V): CA 60.420 60.420 58.932 1.488 RESID 163 (V): CB 30.810 30.810 32.267 -1.457 RESID 163 (V): H 8.840 8.840 7.938 0.902 RESID 164 (P): HA 4.050 4.050 4.522 -0.472 RESID 164 (P): CA 63.600 63.600 62.903 0.697 RESID 164 (P): CB 32.150 32.150 32.284 -0.134 RESID 165 (E): N 123.600 123.600 120.887 2.713 RESID 165 (E): HA 4.270 4.270 4.663 -0.393 RESID 165 (E): C 176.190 176.190 175.992 0.198 RESID 165 (E): CA 56.420 56.420 55.852 0.568 RESID 165 (E): CB 29.980 29.980 31.558 -1.578 RESID 165 (E): H 8.650 8.650 8.591 0.059 RESID 166 (S): N 117.060 117.060 117.150 -0.090 RESID 166 (S): HA 4.520 4.520 4.717 -0.197 RESID 166 (S): CA 57.080 57.080 57.105 -0.025 RESID 166 (S): CB 64.540 64.540 64.993 -0.453 RESID 166 (S): H 8.570 8.570 8.674 -0.104 RESID 167 (D): HA 4.240 4.240 4.491 -0.251 RESID 167 (D): CA 55.900 55.900 56.524 -0.624 RESID 167 (D): CB 40.350 40.350 40.790 -0.440 RESID 168 (V): N 114.670 114.670 114.952 -0.282 RESID 168 (V): HA 4.110 4.110 4.386 -0.276 RESID 168 (V): C 175.330 175.330 175.926 -0.596 RESID 168 (V): CA 60.990 60.990 60.968 0.022 RESID 168 (V): CB 31.920 31.920 32.137 -0.217 RESID 168 (V): H 7.670 7.670 7.405 0.265 RESID 169 (E): N 124.450 124.450 123.117 1.333 RESID 169 (E): HA 3.900 3.900 4.168 -0.268 RESID 169 (E): C 174.200 174.200 175.461 -1.261 RESID 169 (E): CA 57.700 57.700 57.003 0.697 RESID 169 (E): CB 31.530 31.530 30.571 0.959 RESID 169 (E): H 7.900 7.900 7.840 0.060 RESID 170 (N): N 121.180 121.180 121.743 -0.563 RESID 170 (N): HA 4.810 4.810 4.833 -0.023 RESID 170 (N): CA 51.390 51.390 52.017 -0.627 RESID 170 (N): CB 39.120 39.120 40.202 -1.082 RESID 170 (N): H 7.230 7.230 8.052 -0.822 RESID 171 (G): CA 47.640 47.640 47.284 0.356 RESID 172 (T): N 117.710 117.710 118.071 -0.361 RESID 172 (T): HA 3.940 3.940 3.886 0.054 RESID 172 (T): C 175.870 175.870 176.970 -1.100 RESID 172 (T): CA 65.440 65.440 66.487 -1.047 RESID 172 (T): CB 68.690 68.690 68.565 0.125 RESID 172 (T): H 7.810 7.810 8.176 -0.366 RESID 173 (K): N 122.140 122.140 122.079 0.061 RESID 173 (K): HA 4.090 4.090 4.025 0.065 RESID 173 (K): C 179.550 179.550 179.076 0.474 RESID 173 (K): CA 58.490 58.490 59.395 -0.905 RESID 173 (K): CB 32.340 32.340 32.147 0.193 RESID 173 (K): H 8.060 8.060 7.551 0.509 RESID 174 (L): N 121.140 121.140 120.019 1.121 RESID 174 (L): HA 3.880 3.880 3.943 -0.063 RESID 174 (L): C 178.410 178.410 179.172 -0.762 RESID 174 (L): CA 58.160 58.160 58.038 0.121 RESID 174 (L): CB 42.330 42.330 41.847 0.483 RESID 174 (L): H 8.220 8.220 8.012 0.208 RESID 175 (E): N 119.870 119.870 118.676 1.194 RESID 175 (E): HA 3.640 3.640 3.854 -0.214 RESID 175 (E): C 178.860 178.860 179.223 -0.363 RESID 175 (E): CA 60.410 60.410 59.685 0.725 RESID 175 (E): CB 28.870 28.870 29.254 -0.384 RESID 175 (E): H 8.440 8.440 7.949 0.491 RESID 176 (N): N 118.290 118.290 118.141 0.149 RESID 176 (N): HA 4.330 4.330 4.492 -0.162 RESID 176 (N): C 177.110 177.110 177.895 -0.785 RESID 176 (N): CA 55.810 55.810 55.986 -0.176 RESID 176 (N): CB 37.860 37.860 37.987 -0.127 RESID 176 (N): H 8.100 8.100 8.035 0.065 RESID 177 (T): N 119.380 119.380 118.508 0.872 RESID 177 (T): HA 3.880 3.880 4.041 -0.161 RESID 177 (T): C 175.580 175.580 176.539 -0.959 RESID 177 (T): CA 66.790 66.790 66.530 0.260 RESID 177 (T): CB 67.950 67.950 68.820 -0.870 RESID 177 (T): H 8.260 8.260 8.106 0.154 RESID 178 (L): N 121.970 121.970 121.796 0.174 RESID 178 (L): HA 3.900 3.900 3.960 -0.060 RESID 178 (L): CA 57.640 57.640 58.313 -0.673 RESID 178 (L): CB 40.560 40.560 41.822 -1.262 RESID 178 (L): H 7.850 7.850 7.657 0.193 RESID 179 (Q): N 118.290 118.290 118.547 -0.257 RESID 179 (Q): HA 3.950 3.950 3.948 0.002 RESID 179 (Q): C 178.520 178.520 178.242 0.278 RESID 179 (Q): CA 58.960 58.960 59.020 -0.060 RESID 179 (Q): CB 27.090 27.090 28.097 -1.007 RESID 179 (Q): H 7.930 7.930 7.863 0.067 RESID 180 (D): N 121.570 121.570 120.127 1.443 RESID 180 (D): HA 4.300 4.300 4.386 -0.086 RESID 180 (D): C 179.320 179.320 178.795 0.525 RESID 180 (D): CA 57.470 57.470 57.351 0.119 RESID 180 (D): CB 39.560 39.560 40.487 -0.927 RESID 180 (D): H 8.450 8.450 7.987 0.463 RESID 181 (I): N 121.280 121.280 120.572 0.708 RESID 181 (I): HA 3.340 3.340 3.602 -0.262 RESID 181 (I): C 179.000 179.000 178.129 0.871 RESID 181 (I): CA 65.760 65.760 65.324 0.436 RESID 181 (I): CB 38.060 38.060 37.849 0.212 RESID 181 (I): H 8.150 8.150 7.704 0.446 RESID 182 (I): N 122.660 122.660 119.752 2.908 RESID 182 (I): HA 3.630 3.630 3.621 0.009 RESID 182 (I): C 177.360 177.360 178.355 -0.995 RESID 182 (I): CA 66.280 66.280 65.661 0.619 RESID 182 (I): CB 37.650 37.650 37.577 0.073 RESID 182 (I): H 8.330 8.330 7.556 0.774 RESID 183 (Q): N 118.280 118.280 118.133 0.147 RESID 183 (Q): HA 3.700 3.700 4.007 -0.307 RESID 183 (Q): C 177.200 177.200 178.255 -1.055 RESID 183 (Q): CA 58.800 58.800 58.717 0.083 RESID 183 (Q): CB 28.150 28.150 28.578 -0.428 RESID 183 (Q): H 8.500 8.500 7.792 0.708 RESID 184 (E): N 116.240 116.240 118.240 -2.000 RESID 184 (E): HA 3.870 3.870 4.050 -0.180 RESID 184 (E): C 176.710 176.710 177.850 -1.140 RESID 184 (E): CA 58.080 58.080 58.714 -0.634 RESID 184 (E): CB 29.910 29.910 29.843 0.067 RESID 184 (E): H 8.040 8.040 7.936 0.104 RESID 185 (N): N 111.370 111.370 114.051 -2.681 RESID 185 (N): HA 4.450 4.450 4.654 -0.204 RESID 185 (N): C 173.760 173.760 175.466 -1.706 RESID 185 (N): CA 54.800 54.800 53.767 1.032 RESID 185 (N): CB 41.800 41.800 40.240 1.560 RESID 185 (N): H 7.110 7.110 7.615 -0.505 RESID 186 (F): N 117.200 117.200 119.187 -1.987 RESID 186 (F): HA 5.490 5.490 5.094 0.396 RESID 186 (F): CA 52.530 52.530 53.957 -1.427 RESID 186 (F): CB 38.990 38.990 38.019 0.971 RESID 186 (F): H 8.490 8.490 8.006 0.484 RESID 187 (P): HA 4.140 4.140 4.189 -0.049 RESID 187 (P): CA 65.140 65.140 65.845 -0.705 RESID 187 (P): CB 31.470 31.470 31.821 -0.351 RESID 188 (N): HA 4.430 4.430 4.465 -0.035 RESID 188 (N): CA 55.450 55.450 55.728 -0.278 RESID 188 (N): CB 37.420 37.420 36.834 0.585 RESID 189 (L): N 121.260 121.260 122.068 -0.808 RESID 189 (L): HA 4.060 4.060 3.997 0.063 RESID 189 (L): C 178.180 178.180 178.859 -0.679 RESID 189 (L): CA 56.850 56.850 57.810 -0.960 RESID 189 (L): CB 41.830 41.830 41.728 0.102 RESID 189 (L): H 7.710 7.710 7.501 0.209 RESID 190 (A): N 120.060 120.060 120.644 -0.584 RESID 190 (A): HA 4.060 4.060 4.060 0.000 RESID 190 (A): C 178.270 178.270 178.569 -0.299 RESID 190 (A): CA 53.730 53.730 54.619 -0.889 RESID 190 (A): CB 18.650 18.650 18.606 0.044 RESID 190 (A): H 7.790 7.790 7.734 0.056 RESID 191 (R): N 115.850 115.850 117.816 -1.966 RESID 191 (R): HA 4.110 4.110 4.075 0.035 RESID 191 (R): C 177.200 177.200 178.931 -1.731 RESID 191 (R): CA 57.280 57.280 58.577 -1.297 RESID 191 (R): CB 30.360 30.360 30.433 -0.073 RESID 191 (R): H 7.490 7.490 7.792 -0.302 RESID 192 (Q): N 117.100 117.100 117.547 -0.447 RESID 192 (Q): HA 4.110 4.110 4.135 -0.025 RESID 192 (Q): C 175.680 175.680 176.946 -1.266 RESID 192 (Q): CA 56.530 56.530 56.961 -0.431 RESID 192 (Q): CB 29.280 29.280 28.930 0.350 RESID 192 (Q): H 7.740 7.740 7.712 0.028 RESID 193 (A): N 120.830 120.830 121.121 -0.291 RESID 193 (A): HA 4.160 4.160 4.001 0.159 RESID 193 (A): CA 52.540 52.540 52.714 -0.174 RESID 193 (A): CB 19.200 19.200 17.166 2.034 RESID 193 (A): H 7.920 7.920 7.943 -0.023 RESID 194 (N): HA 4.560 4.560 4.746 -0.186 RESID 194 (N): CA 53.010 53.010 52.600 0.410 RESID 194 (N): CB 38.280 38.280 38.746 -0.466 RESID 195 (V): N 119.820 119.820 121.076 -1.256 RESID 195 (V): HA 3.890 3.890 4.294 -0.404 RESID 195 (V): C 174.930 174.930 175.726 -0.796 RESID 195 (V): CA 62.620 62.620 61.979 0.641 RESID 195 (V): CB 31.960 31.960 31.785 0.175 RESID 195 (V): H 8.180 8.180 7.754 0.426 RESID 196 (Q): N 124.940 124.940 127.957 -3.017 RESID 196 (Q): HA 4.470 4.470 4.736 -0.266 RESID 196 (Q): C 175.260 175.260 174.230 1.030 RESID 196 (Q): CA 55.150 55.150 54.059 1.091 RESID 196 (Q): CB 30.410 30.410 29.870 0.540 RESID 196 (Q): H 8.130 8.130 8.383 -0.253 RESID 197 (I): N 125.340 125.340 124.497 0.843 RESID 197 (I): HA 3.940 3.940 4.110 -0.170 RESID 197 (I): C 175.050 175.050 175.707 -0.657 RESID 197 (I): CA 61.150 61.150 61.059 0.091 RESID 197 (I): CB 39.650 39.650 39.181 0.469 RESID 197 (I): H 8.900 8.900 8.778 0.122 RESID 198 (Q): N 126.980 126.980 128.406 -1.426 RESID 198 (Q): HA 4.180 4.180 4.268 -0.088 RESID 198 (Q): C 175.360 175.360 175.557 -0.197 RESID 198 (Q): CA 56.700 56.700 57.072 -0.372 RESID 198 (Q): CB 30.360 30.360 30.826 -0.466 RESID 198 (Q): H 9.020 9.020 8.607 0.412 RESID 199 (E): N 116.650 116.650 117.579 -0.929 RESID 199 (E): HA 4.420 4.420 4.558 -0.138 RESID 199 (E): C 172.930 172.930 173.874 -0.944 RESID 199 (E): CA 55.470 55.470 56.183 -0.713 RESID 199 (E): CB 33.650 33.650 33.452 0.198 RESID 199 (E): H 7.570 7.570 7.547 0.023 RESID 200 (I): N 122.690 122.690 123.995 -1.305 RESID 200 (I): HA 5.050 5.050 4.831 0.219 RESID 200 (I): C 172.540 172.540 174.123 -1.583 RESID 200 (I): CA 59.770 59.770 60.323 -0.553 RESID 200 (I): CB 40.760 40.760 40.279 0.481 RESID 200 (I): H 8.460 8.460 8.694 -0.234 RESID 201 (Q): N 120.700 120.700 125.206 -4.506 RESID 201 (Q): HA 4.550 4.550 4.650 -0.100 RESID 201 (Q): C 174.830 174.830 173.738 1.092 RESID 201 (Q): CA 54.680 54.680 54.085 0.595 RESID 201 (Q): CB 32.480 32.480 33.545 -1.065 RESID 201 (Q): H 8.240 8.240 8.473 -0.233 RESID 202 (R): N 121.290 121.290 122.547 -1.257 RESID 202 (R): HA 4.890 4.890 4.676 0.214 RESID 202 (R): C 175.650 175.650 176.064 -0.414 RESID 202 (R): CA 55.380 55.380 55.579 -0.199 RESID 202 (R): CB 30.700 30.700 31.381 -0.681 RESID 202 (R): H 8.790 8.790 8.512 0.278 RESID 203 (T): N 115.260 115.260 117.571 -2.311 RESID 203 (T): HA 4.560 4.560 4.920 -0.360 RESID 203 (T): CA 56.920 56.920 58.688 -1.768 RESID 203 (T): CB 71.090 71.090 71.204 -0.114 RESID 203 (T): H 8.110 8.110 8.414 -0.304 RESID 204 (P): HA 4.820 4.820 4.731 0.089 RESID 204 (P): CA 62.930 62.930 62.587 0.343 RESID 204 (P): CB 34.070 34.070 32.669 1.401 RESID 205 (Q): HA 3.870 3.870 3.951 -0.081 RESID 205 (Q): CA 58.040 58.040 59.691 -1.651 RESID 205 (Q): CB 28.940 28.940 28.775 0.165 RESID 206 (R): N 117.790 117.790 117.173 0.617 RESID 206 (R): HA 4.310 4.310 4.241 0.069 RESID 206 (R): CA 55.110 55.110 56.584 -1.474 RESID 206 (R): CB 31.260 31.260 30.375 0.885 RESID 206 (R): H 7.640 7.640 8.507 -0.867 RESID 207 (Y): HA 4.290 4.290 4.514 -0.224 RESID 207 (Y): CA 57.400 57.400 57.221 0.179 RESID 207 (Y): CB 38.950 38.950 37.807 1.143 RESID 210 (R): CA 58.800 58.800 57.671 1.129 RESID 210 (R): CB 29.770 29.770 30.503 -0.733 RESID 211 (R): CA 55.850 55.850 56.165 -0.315 RESID 211 (R): CB 30.960 30.960 30.913 0.047 RESID 212 (A): HA 4.180 4.180 4.237 -0.057 RESID 212 (A): CA 53.280 53.280 53.506 -0.226 RESID 212 (A): CB 19.420 19.420 18.862 0.558 RESID 213 (T): N 110.780 110.780 113.004 -2.224 RESID 213 (T): HA 4.590 4.590 4.522 0.068 RESID 213 (T): CA 58.410 58.410 59.627 -1.217 RESID 213 (T): CB 69.580 69.580 69.391 0.189 RESID 213 (T): H 7.390 7.390 7.800 -0.410 RESID 214 (P): HA 4.430 4.430 4.494 -0.064 RESID 214 (P): CA 62.370 62.370 62.358 0.012 RESID 214 (P): CB 32.860 32.860 33.077 -0.217 RESID 215 (R): N 123.370 123.370 122.230 1.140 RESID 215 (R): HA 4.070 4.070 4.269 -0.199 RESID 215 (R): C 178.150 178.150 176.117 2.033 RESID 215 (R): CA 56.830 56.830 56.414 0.416 RESID 215 (R): CB 31.130 31.130 31.094 0.036 RESID 215 (R): H 9.080 9.080 8.371 0.709 RESID 216 (H): N 122.770 122.770 117.332 5.438 RESID 216 (H): HA 4.680 4.680 4.724 -0.044 RESID 216 (H): CA 55.150 55.150 55.276 -0.126 RESID 216 (H): CB 32.350 32.350 32.451 -0.101 RESID 216 (H): H 8.970 8.970 7.944 1.026 RESID 217 (I): N 119.380 119.380 120.106 -0.726 RESID 217 (I): HA 4.560 4.560 4.395 0.165 RESID 217 (I): CA 59.680 59.680 60.911 -1.231 RESID 217 (I): CB 41.330 41.330 39.742 1.588 RESID 217 (I): H 8.240 8.240 8.194 0.046 RESID 218 (I): N 124.610 124.610 126.969 -2.359 RESID 218 (I): HA 4.890 4.890 4.854 0.036 RESID 218 (I): C 175.090 175.090 174.990 0.100 RESID 218 (I): CA 58.820 58.820 58.415 0.405 RESID 218 (I): CB 39.100 39.100 38.442 0.658 RESID 218 (I): H 8.990 8.990 8.503 0.487 RESID 219 (V): N 125.660 125.660 127.382 -1.722 RESID 219 (V): HA 4.370 4.370 4.444 -0.074 RESID 219 (V): C 173.230 173.230 174.780 -1.550 RESID 219 (V): CA 60.060 60.060 61.067 -1.007 RESID 219 (V): CB 34.560 34.560 34.130 0.430 RESID 219 (V): H 8.790 8.790 8.636 0.154 RESID 220 (R): N 126.240 126.240 125.394 0.846 RESID 220 (R): HA 4.670 4.670 4.989 -0.319 RESID 220 (R): C 175.790 175.790 175.199 0.591 RESID 220 (R): CA 54.390 54.390 53.308 1.082 RESID 220 (R): CB 32.380 32.380 31.075 1.305 RESID 220 (R): H 8.640 8.640 8.554 0.086 RESID 221 (F): N 126.560 126.560 123.960 2.600 RESID 221 (F): HA 4.790 4.790 4.686 0.104 RESID 221 (F): C 175.590 175.590 176.654 -1.064 RESID 221 (F): CA 58.290 58.290 58.202 0.088 RESID 221 (F): CB 40.760 40.760 40.638 0.122 RESID 221 (F): H 9.250 9.250 8.470 0.780 RESID 222 (T): N 114.780 114.780 116.201 -1.421 RESID 222 (T): HA 3.900 3.900 4.199 -0.299 RESID 222 (T): C 174.910 174.910 175.212 -0.302 RESID 222 (T): CA 65.610 65.610 65.282 0.328 RESID 222 (T): CB 68.390 68.390 69.431 -1.042 RESID 222 (T): H 8.290 8.290 8.408 -0.118 RESID 223 (K): N 118.710 118.710 121.655 -2.945 RESID 223 (K): HA 4.740 4.740 4.667 0.073 RESID 223 (K): CA 54.130 54.130 54.913 -0.783 RESID 223 (K): CB 33.910 33.910 33.424 0.486 RESID 223 (K): H 7.900 7.900 8.053 -0.153 RESID 224 (V): HA 3.800 3.800 3.572 0.228 RESID 224 (V): CA 65.400 65.400 66.034 -0.634 RESID 224 (V): CB 31.490 31.490 31.455 0.035 RESID 225 (E): N 120.080 120.080 119.754 0.326 RESID 225 (E): HA 4.060 4.060 3.967 0.093 RESID 225 (E): C 178.150 178.150 178.965 -0.815 RESID 225 (E): CA 58.950 58.950 59.238 -0.288 RESID 225 (E): CB 28.640 28.640 29.084 -0.444 RESID 225 (E): H 9.190 9.190 8.537 0.653 RESID 226 (M): N 118.130 118.130 119.452 -1.322 RESID 226 (M): HA 3.900 3.900 3.998 -0.098 RESID 226 (M): C 176.870 176.870 177.535 -0.665 RESID 226 (M): CA 57.190 57.190 58.564 -1.374 RESID 226 (M): CB 31.280 31.280 32.303 -1.023 RESID 226 (M): H 7.470 7.470 7.328 0.142 RESID 227 (K): N 119.370 119.370 118.749 0.621 RESID 227 (K): HA 3.390 3.390 3.335 0.055 RESID 227 (K): C 177.370 177.370 178.447 -1.077 RESID 227 (K): CA 59.480 59.480 59.565 -0.085 RESID 227 (K): CB 31.260 31.260 32.163 -0.903 RESID 227 (K): H 6.980 6.980 7.498 -0.518 RESID 228 (E): N 116.640 116.640 118.938 -2.298 RESID 228 (E): HA 3.810 3.810 3.931 -0.121 RESID 228 (E): C 179.260 179.260 178.553 0.707 RESID 228 (E): CA 58.960 58.960 59.221 -0.261 RESID 228 (E): CB 28.920 28.920 29.209 -0.289 RESID 228 (E): H 7.660 7.660 7.743 -0.083 RESID 229 (K): N 118.920 118.920 119.426 -0.506 RESID 229 (K): HA 3.740 3.740 3.863 -0.123 RESID 229 (K): C 179.450 179.450 178.620 0.830 RESID 229 (K): CA 59.730 59.730 59.251 0.479 RESID 229 (K): CB 32.560 32.560 32.227 0.333 RESID 229 (K): H 7.930 7.930 7.564 0.366 RESID 230 (M): N 119.030 119.030 119.446 -0.416 RESID 230 (M): HA 3.480 3.480 3.705 -0.225 RESID 230 (M): C 176.880 176.880 178.003 -1.123 RESID 230 (M): CA 58.520 58.520 58.778 -0.258 RESID 230 (M): CB 31.590 31.590 32.361 -0.771 RESID 230 (M): H 7.740 7.740 7.445 0.295 RESID 231 (L): N 118.880 118.880 119.233 -0.353 RESID 231 (L): HA 3.760 3.760 3.785 -0.025 RESID 231 (L): C 179.130 179.130 178.597 0.533 RESID 231 (L): CA 57.710 57.710 57.979 -0.269 RESID 231 (L): CB 41.520 41.520 41.459 0.062 RESID 231 (L): H 7.840 7.840 7.720 0.120 RESID 232 (R): N 119.170 119.170 119.289 -0.119 RESID 232 (R): HA 3.770 3.770 3.757 0.013 RESID 232 (R): C 178.200 178.200 178.090 0.110 RESID 232 (R): CA 59.360 59.360 59.543 -0.183 RESID 232 (R): CB 29.720 29.720 30.078 -0.358 RESID 232 (R): H 8.080 8.080 7.882 0.198 RESID 233 (A): N 121.390 121.390 120.639 0.751 RESID 233 (A): HA 3.890 3.890 3.902 -0.012 RESID 233 (A): C 180.430 180.430 179.327 1.103 RESID 233 (A): CA 54.560 54.560 54.723 -0.163 RESID 233 (A): CB 16.910 16.910 17.468 -0.558 RESID 233 (A): H 7.580 7.580 7.700 -0.120 RESID 234 (A): N 120.730 120.730 121.564 -0.834 RESID 234 (A): HA 3.950 3.950 4.270 -0.320 RESID 234 (A): C 179.950 179.950 179.126 0.824 RESID 234 (A): CA 55.420 55.420 55.161 0.259 RESID 234 (A): CB 18.890 18.890 18.254 0.636 RESID 234 (A): H 8.000 8.000 7.594 0.406 RESID 235 (R): N 120.080 120.080 119.021 1.059 RESID 235 (R): HA 3.970 3.970 4.020 -0.050 RESID 235 (R): C 178.900 178.900 178.725 0.175 RESID 235 (R): CA 59.090 59.090 58.949 0.141 RESID 235 (R): CB 29.500 29.500 30.022 -0.522 RESID 235 (R): H 8.140 8.140 7.918 0.222 RESID 236 (E): N 118.410 118.410 118.579 -0.169 RESID 236 (E): HA 3.910 3.910 4.137 -0.227 RESID 236 (E): C 178.010 178.010 178.824 -0.814 RESID 236 (E): CA 58.490 58.490 58.699 -0.209 RESID 236 (E): CB 29.440 29.440 29.535 -0.095 RESID 236 (E): H 8.040 8.040 7.749 0.291 RESID 237 (K): N 118.720 118.720 117.725 0.995 RESID 237 (K): HA 4.200 4.200 4.112 0.088 RESID 237 (K): C 178.260 178.260 178.115 0.145 RESID 237 (K): CA 57.780 57.780 57.687 0.093 RESID 237 (K): CB 33.480 33.480 33.184 0.296 RESID 237 (K): H 7.820 7.820 7.888 -0.068 RESID 238 (G): N 107.260 107.260 106.685 0.575 RESID 238 (G): C 172.950 172.950 173.691 -0.741 RESID 238 (G): CA 46.010 46.010 45.276 0.734 RESID 238 (G): H 8.000 8.000 8.225 -0.225 RESID 239 (R): N 121.760 121.760 120.641 1.119 RESID 239 (R): HA 4.320 4.320 4.503 -0.183 RESID 239 (R): C 173.520 173.520 173.411 0.109 RESID 239 (R): CA 55.630 55.630 55.481 0.149 RESID 239 (R): CB 31.420 31.420 32.399 -0.979 RESID 239 (R): H 7.410 7.410 7.799 -0.389 RESID 240 (V): N 126.490 126.490 127.654 -1.164 RESID 240 (V): HA 4.130 4.130 4.493 -0.363 RESID 240 (V): C 175.120 175.120 174.543 0.577 RESID 240 (V): CA 60.780 60.780 61.387 -0.607 RESID 240 (V): CB 33.570 33.570 34.072 -0.502 RESID 240 (V): H 8.800 8.800 8.819 -0.019 RESID 241 (T): N 115.050 115.050 118.632 -3.582 RESID 241 (T): HA 5.040 5.040 5.079 -0.039 RESID 241 (T): C 173.640 173.640 173.314 0.326 RESID 241 (T): CA 59.290 59.290 60.038 -0.748 RESID 241 (T): CB 72.630 72.630 71.861 0.769 RESID 241 (T): H 8.880 8.880 8.429 0.451 RESID 242 (L): N 118.610 118.610 124.778 -6.168 RESID 242 (L): HA 4.500 4.500 4.736 -0.236 RESID 242 (L): CA 53.800 53.800 53.720 0.080 RESID 242 (L): CB 43.920 43.920 43.839 0.081 RESID 242 (L): H 8.760 8.760 8.788 -0.028 RESID 243 (K): HA 3.740 3.740 3.884 -0.144 RESID 243 (K): CA 55.990 55.990 57.318 -1.328 RESID 243 (K): CB 29.030 29.030 30.272 -1.242 RESID 243 (K): H 11.730 11.730 9.341 2.389 RESID 244 (G): N 128.890 128.890 104.119 24.771 RESID 244 (G): C 173.220 173.220 174.037 -0.817 RESID 244 (G): CA 45.100 45.100 45.115 -0.015 RESID 244 (G): H 9.020 9.020 8.463 0.557 RESID 245 (K): N 123.000 123.000 121.714 1.286 RESID 245 (K): HA 4.700 4.700 4.826 -0.126 RESID 245 (K): CA 52.710 52.710 53.066 -0.356 RESID 245 (K): CB 32.510 32.510 33.451 -0.941 RESID 245 (K): H 7.670 7.670 7.648 0.022 RESID 246 (P): HA 4.540 4.540 4.498 0.042 RESID 246 (P): CA 63.570 63.570 62.790 0.780 RESID 246 (P): CB 32.180 32.180 31.906 0.274 RESID 247 (I): N 119.200 119.200 117.927 1.273 RESID 247 (I): HA 4.580 4.580 4.612 -0.031 RESID 247 (I): C 173.710 173.710 174.005 -0.295 RESID 247 (I): CA 59.500 59.500 59.161 0.339 RESID 247 (I): CB 41.630 41.630 41.716 -0.086 RESID 247 (I): H 8.420 8.420 8.305 0.115 RESID 248 (R): N 117.120 117.120 119.011 -1.891 RESID 248 (R): HA 4.690 4.690 4.841 -0.151 RESID 248 (R): C 173.680 173.680 174.560 -0.880 RESID 248 (R): CA 54.840 54.840 54.752 0.088 RESID 248 (R): CB 34.000 34.000 33.545 0.454 RESID 248 (R): H 8.410 8.410 8.249 0.161 RESID 249 (L): N 125.160 125.160 124.539 0.621 RESID 249 (L): HA 5.240 5.240 5.395 -0.155 RESID 249 (L): C 175.560 175.560 177.045 -1.485 RESID 249 (L): CA 53.990 53.990 53.900 0.090 RESID 249 (L): CB 44.060 44.060 43.949 0.112 RESID 249 (L): H 8.660 8.660 8.642 0.018 RESID 250 (T): N 116.470 116.470 114.918 1.552 RESID 250 (T): HA 4.580 4.580 4.690 -0.110 RESID 250 (T): C 171.980 171.980 172.524 -0.544 RESID 250 (T): CA 59.370 59.370 60.531 -1.161 RESID 250 (T): CB 70.790 70.790 71.038 -0.248 RESID 250 (T): H 8.860 8.860 8.517 0.343 RESID 251 (V): N 117.290 117.290 115.857 1.433 RESID 251 (V): HA 4.550 4.550 4.525 0.025 RESID 251 (V): C 174.770 174.770 175.240 -0.470 RESID 251 (V): CA 60.910 60.910 59.715 1.194 RESID 251 (V): CB 33.870 33.870 33.731 0.139 RESID 251 (V): H 8.070 8.070 8.268 -0.198 RESID 252 (D): HA 4.300 4.300 4.716 -0.416 RESID 252 (D): CA 55.800 55.800 55.206 0.594 RESID 252 (D): CB 42.700 42.700 41.244 1.456 RESID 254 (S): HA 4.280 4.280 4.684 -0.404 RESID 254 (S): CA 57.590 57.590 57.352 0.238 RESID 254 (S): CB 63.810 63.810 65.887 -2.077 RESID 255 (A): HA 4.000 4.000 4.172 -0.172 RESID 255 (A): CA 55.220 55.220 54.576 0.644 RESID 255 (A): CB 18.000 18.000 18.331 -0.331 RESID 256 (E): N 118.420 118.420 118.663 -0.243 RESID 256 (E): HA 3.960 3.960 4.025 -0.065 RESID 256 (E): C 179.050 179.050 178.816 0.234 RESID 256 (E): CA 59.690 59.690 59.562 0.128 RESID 256 (E): CB 28.920 28.920 29.171 -0.251 RESID 256 (E): H 8.770 8.770 8.707 0.063 RESID 257 (T): N 119.340 119.340 116.066 3.274 RESID 257 (T): HA 3.900 3.900 3.988 -0.088 RESID 257 (T): C 175.990 175.990 176.814 -0.824 RESID 257 (T): CA 65.720 65.720 66.526 -0.806 RESID 257 (T): CB 67.970 67.970 68.091 -0.121 RESID 257 (T): H 7.980 7.980 7.729 0.251 RESID 258 (L): N 122.650 122.650 121.415 1.235 RESID 258 (L): HA 3.790 3.790 3.872 -0.082 RESID 258 (L): CA 58.310 58.310 58.460 -0.150 RESID 258 (L): CB 41.480 41.480 41.400 0.080 RESID 258 (L): H 8.270 8.270 7.529 0.741 RESID 259 (Q): N 119.290 119.290 118.728 0.562 RESID 259 (Q): HA 3.920 3.920 3.871 0.049 RESID 259 (Q): C 177.610 177.610 178.182 -0.572 RESID 259 (Q): CA 58.590 58.590 59.113 -0.523 RESID 259 (Q): CB 27.590 27.590 28.676 -1.086 RESID 259 (Q): H 8.080 8.080 7.783 0.297 RESID 260 (A): N 122.190 122.190 122.533 -0.343 RESID 260 (A): HA 3.960 3.960 3.924 0.036 RESID 260 (A): C 180.380 180.380 179.762 0.618 RESID 260 (A): CA 54.920 54.920 55.399 -0.479 RESID 260 (A): CB 18.150 18.150 18.396 -0.246 RESID 260 (A): H 7.850 7.850 7.947 -0.096 RESID 261 (R): N 116.960 116.960 118.251 -1.291 RESID 261 (R): HA 3.840 3.840 4.089 -0.249 RESID 261 (R): C 179.040 179.040 179.025 0.015 RESID 261 (R): CA 60.420 60.420 59.496 0.924 RESID 261 (R): CB 29.720 29.720 30.183 -0.463 RESID 261 (R): H 8.160 8.160 7.905 0.255 RESID 262 (R): N 120.630 120.630 118.042 2.588 RESID 262 (R): HA 3.950 3.950 4.082 -0.132 RESID 262 (R): C 179.880 179.880 179.520 0.360 RESID 262 (R): CA 59.210 59.210 59.105 0.105 RESID 262 (R): CB 29.950 29.950 29.999 -0.049 RESID 262 (R): H 7.950 7.950 7.820 0.130 RESID 263 (E): N 119.350 119.350 120.226 -0.876 RESID 263 (E): HA 3.920 3.920 3.976 -0.056 RESID 263 (E): C 178.200 178.200 178.363 -0.163 RESID 263 (E): CA 58.360 58.360 59.169 -0.809 RESID 263 (E): CB 29.510 29.510 29.060 0.450 RESID 263 (E): H 8.030 8.030 7.938 0.092 RESID 264 (W): N 115.540 115.540 118.325 -2.785 RESID 264 (W): HA 4.890 4.890 4.630 0.260 RESID 264 (W): C 177.050 177.050 178.244 -1.194 RESID 264 (W): CA 57.260 57.260 57.780 -0.520 RESID 264 (W): CB 31.870 31.870 29.155 2.715 RESID 264 (W): H 7.450 7.450 8.141 -0.691 RESID 265 (G): N 107.210 107.210 108.362 -1.152 RESID 265 (G): C 172.760 172.760 173.359 -0.599 RESID 265 (G): CA 49.140 49.140 48.123 1.017 RESID 265 (G): H 7.900 7.900 7.979 -0.079 RESID 266 (P): HA 4.260 4.260 4.215 0.045 RESID 266 (P): CA 65.730 65.730 65.883 -0.153 RESID 266 (P): CB 32.060 32.060 31.363 0.697 RESID 267 (I): N 117.340 117.340 117.342 -0.002 RESID 267 (I): HA 3.380 3.380 3.657 -0.277 RESID 267 (I): C 176.360 176.360 177.932 -1.572 RESID 267 (I): CA 65.110 65.110 65.061 0.049 RESID 267 (I): CB 38.850 38.850 37.988 0.862 RESID 267 (I): H 7.610 7.610 7.764 -0.154 RESID 268 (F): N 120.580 120.580 119.893 0.687 RESID 268 (F): HA 3.420 3.420 3.948 -0.528 RESID 268 (F): C 176.540 176.540 177.335 -0.795 RESID 268 (F): CA 62.420 62.420 62.428 -0.009 RESID 268 (F): CB 39.860 39.860 39.192 0.668 RESID 268 (F): H 8.980 8.980 8.307 0.673 RESID 269 (N): N 115.760 115.760 118.289 -2.529 RESID 269 (N): HA 4.300 4.300 4.471 -0.171 RESID 269 (N): C 177.910 177.910 177.717 0.193 RESID 269 (N): CA 56.450 56.450 56.639 -0.189 RESID 269 (N): CB 37.830 37.830 38.495 -0.665 RESID 269 (N): H 8.610 8.610 8.076 0.534 RESID 270 (I): N 121.250 121.250 120.385 0.865 RESID 270 (I): HA 3.700 3.700 3.563 0.137 RESID 270 (I): C 177.420 177.420 177.878 -0.458 RESID 270 (I): CA 64.800 64.800 65.618 -0.818 RESID 270 (I): CB 38.770 38.770 37.821 0.949 RESID 270 (I): H 7.270 7.270 7.751 -0.481 RESID 271 (L): N 116.960 116.960 119.682 -2.722 RESID 271 (L): HA 3.600 3.600 3.452 0.148 RESID 271 (L): C 178.810 178.810 178.683 0.127 RESID 271 (L): CA 57.030 57.030 57.880 -0.850 RESID 271 (L): CB 41.110 41.110 41.044 0.066 RESID 271 (L): H 7.720 7.720 7.702 0.018 RESID 272 (K): N 120.260 120.260 119.343 0.917 RESID 272 (K): HA 3.730 3.730 3.794 -0.064 RESID 272 (K): C 180.550 180.550 178.940 1.610 RESID 272 (K): CA 58.460 58.460 59.093 -0.633 RESID 272 (K): CB 32.090 32.090 31.750 0.340 RESID 272 (K): H 8.610 8.610 7.634 0.976 RESID 273 (E): N 120.800 120.800 119.624 1.176 RESID 273 (E): HA 3.980 3.980 4.101 -0.121 RESID 273 (E): C 177.290 177.290 178.494 -1.204 RESID 273 (E): CA 58.640 58.640 58.961 -0.321 RESID 273 (E): CB 29.340 29.340 29.665 -0.325 RESID 273 (E): H 7.810 7.810 7.716 0.094 RESID 274 (K): N 114.830 114.830 116.087 -1.257 RESID 274 (K): HA 4.330 4.330 4.424 -0.094 RESID 274 (K): C 174.790 174.790 175.631 -0.841 RESID 274 (K): CA 53.880 53.880 55.499 -1.619 RESID 274 (K): CB 30.630 30.630 31.766 -1.136 RESID 274 (K): H 7.330 7.330 7.518 -0.188 RESID 275 (N): N 111.200 111.200 114.992 -3.792 RESID 275 (N): HA 4.670 4.670 4.398 0.272 RESID 275 (N): C 175.200 175.200 175.055 0.145 RESID 275 (N): CA 54.950 54.950 54.504 0.446 RESID 275 (N): CB 36.180 36.180 36.699 -0.519 RESID 275 (N): H 7.540 7.540 8.007 -0.467 RESID 276 (F): N 114.500 114.500 115.972 -1.472 RESID 276 (F): HA 4.380 4.380 4.551 -0.171 RESID 276 (F): C 173.570 173.570 175.711 -2.141 RESID 276 (F): CA 59.210 59.210 58.154 1.056 RESID 276 (F): CB 39.000 39.000 40.173 -1.173 RESID 276 (F): H 8.180 8.180 8.273 -0.093 RESID 277 (Q): N 112.830 112.830 114.696 -1.866 RESID 277 (Q): HA 3.840 3.840 4.020 -0.180 RESID 277 (Q): C 171.830 171.830 173.454 -1.624 RESID 277 (Q): CA 55.610 55.610 55.545 0.065 RESID 277 (Q): CB 26.720 26.720 26.814 -0.094 RESID 277 (Q): H 8.530 8.530 8.453 0.077 RESID 278 (P): HA 5.360 5.360 4.669 0.691 RESID 278 (P): CA 61.730 61.730 62.653 -0.923 RESID 278 (P): CB 33.230 33.230 31.985 1.245 RESID 279 (R): N 118.070 118.070 122.846 -4.776 RESID 279 (R): HA 4.640 4.640 4.989 -0.349 RESID 279 (R): C 174.520 174.520 174.749 -0.229 RESID 279 (R): CA 55.320 55.320 55.155 0.165 RESID 279 (R): CB 34.640 34.640 34.649 -0.009 RESID 279 (R): H 8.750 8.750 8.803 -0.053 RESID 280 (I): N 123.850 123.850 123.153 0.697 RESID 280 (I): HA 4.950 4.950 5.145 -0.195 RESID 280 (I): C 175.550 175.550 175.645 -0.095 RESID 280 (I): CA 58.940 58.940 58.911 0.029 RESID 280 (I): CB 38.190 38.190 39.037 -0.847 RESID 280 (I): H 8.650 8.650 8.493 0.157 RESID 281 (S): N 122.920 122.920 120.373 2.547 RESID 281 (S): HA 4.720 4.720 4.859 -0.139 RESID 281 (S): C 172.570 172.570 172.741 -0.171 RESID 281 (S): CA 56.560 56.560 55.941 0.619 RESID 281 (S): CB 65.420 65.420 66.125 -0.705 RESID 281 (S): H 9.020 9.020 8.381 0.639 RESID 282 (Y): N 122.550 122.550 126.249 -3.699 RESID 282 (Y): HA 4.400 4.400 4.375 0.025 RESID 282 (Y): CA 56.580 56.580 58.119 -1.539 RESID 282 (Y): CB 38.910 38.910 38.809 0.101 RESID 282 (Y): H 8.570 8.570 8.824 -0.254 RESID 283 (P): HA 3.340 3.340 3.053 0.287 RESID 283 (P): CA 64.280 64.280 63.622 0.658 RESID 283 (P): CB 32.320 32.320 32.053 0.267 RESID 284 (A): N 124.960 124.960 117.359 7.601 RESID 284 (A): HA 4.180 4.180 4.365 -0.185 RESID 284 (A): C 175.250 175.250 175.515 -0.265 RESID 284 (A): CA 51.420 51.420 51.557 -0.137 RESID 284 (A): CB 19.180 19.180 19.268 -0.088 RESID 284 (A): H 8.100 8.100 7.726 0.374 RESID 285 (K): N 121.790 121.790 119.693 2.097 RESID 285 (K): HA 4.690 4.690 4.319 0.371 RESID 285 (K): C 175.310 175.310 174.834 0.476 RESID 285 (K): CA 55.780 55.780 55.892 -0.112 RESID 285 (K): CB 34.010 34.010 34.284 -0.274 RESID 285 (K): H 8.730 8.730 7.864 0.866 RESID 286 (L): N 126.910 126.910 125.486 1.424 RESID 286 (L): HA 4.580 4.580 4.525 0.055 RESID 286 (L): C 174.700 174.700 174.412 0.288 RESID 286 (L): CA 53.480 53.480 53.404 0.076 RESID 286 (L): CB 42.570 42.570 44.268 -1.698 RESID 286 (L): H 8.050 8.050 8.030 0.020 RESID 287 (S): N 120.460 120.460 120.552 -0.092 RESID 287 (S): HA 5.560 5.560 5.118 0.442 RESID 287 (S): C 173.680 173.680 172.928 0.752 RESID 287 (S): CA 55.410 55.410 56.187 -0.777 RESID 287 (S): CB 67.210 67.210 65.589 1.621 RESID 287 (S): H 9.060 9.060 8.416 0.644 RESID 288 (F): N 111.780 111.780 116.980 -5.200 RESID 288 (F): HA 4.530 4.530 5.188 -0.658 RESID 288 (F): C 171.680 171.680 172.918 -1.238 RESID 288 (F): CA 56.800 56.800 56.284 0.516 RESID 288 (F): CB 38.220 38.220 41.464 -3.244 RESID 288 (F): H 7.750 7.750 7.819 -0.069 RESID 289 (I): N 119.320 119.320 120.122 -0.802 RESID 289 (I): HA 4.360 4.360 4.719 -0.359 RESID 289 (I): C 175.550 175.550 174.686 0.864 RESID 289 (I): CA 60.320 60.320 60.632 -0.312 RESID 289 (I): CB 38.140 38.140 39.927 -1.787 RESID 289 (I): H 8.550 8.550 8.323 0.227 RESID 290 (S): N 121.440 121.440 120.822 0.618 RESID 290 (S): HA 4.760 4.760 4.706 0.054 RESID 290 (S): C 174.610 174.610 174.586 0.024 RESID 290 (S): CA 57.140 57.140 56.044 1.095 RESID 290 (S): CB 64.890 64.890 65.762 -0.872 RESID 290 (S): H 8.730 8.730 8.590 0.140 RESID 291 (E): N 126.070 126.070 124.828 1.242 RESID 291 (E): HA 3.790 3.790 3.993 -0.203 RESID 291 (E): C 176.830 176.830 176.271 0.559 RESID 291 (E): CA 57.190 57.190 57.649 -0.459 RESID 291 (E): CB 26.810 26.810 28.104 -1.294 RESID 291 (E): H 9.370 9.370 9.140 0.230 RESID 292 (G): N 128.350 128.350 103.841 24.509 RESID 292 (G): CA 45.340 45.340 44.955 0.385 RESID 292 (G): H 8.380 8.380 8.185 0.195 RESID 293 (E): N 119.970 119.970 120.617 -0.647 RESID 293 (E): HA 4.580 4.580 4.688 -0.108 RESID 293 (E): C 173.900 173.900 175.303 -1.403 RESID 293 (E): CA 53.980 53.980 54.622 -0.642 RESID 293 (E): CB 33.360 33.360 32.468 0.892 RESID 293 (E): H 7.670 7.670 8.145 -0.475 RESID 294 (I): N 122.950 122.950 122.019 0.931 RESID 294 (I): HA 3.830 3.830 4.394 -0.564 RESID 294 (I): C 174.750 174.750 176.032 -1.282 RESID 294 (I): CA 61.490 61.490 60.993 0.497 RESID 294 (I): CB 37.700 37.700 38.917 -1.217 RESID 294 (I): H 8.330 8.330 8.455 -0.125 RESID 295 (K): N 127.810 127.810 126.198 1.612 RESID 295 (K): HA 4.090 4.090 4.434 -0.344 RESID 295 (K): C 173.440 173.440 173.886 -0.446 RESID 295 (K): CA 52.560 52.560 53.246 -0.686 RESID 295 (K): CB 34.220 34.220 34.526 -0.306 RESID 295 (K): H 8.050 8.050 7.976 0.074 RESID 296 (Y): N 116.060 116.060 120.493 -4.433 RESID 296 (Y): HA 4.570 4.570 4.700 -0.130 RESID 296 (Y): C 175.320 175.320 175.149 0.171 RESID 296 (Y): CA 56.590 56.590 56.862 -0.272 RESID 296 (Y): CB 41.950 41.950 41.352 0.598 RESID 296 (Y): H 7.500 7.500 7.951 -0.451 RESID 297 (F): N 117.800 117.800 119.962 -2.162 RESID 297 (F): HA 4.600 4.600 4.864 -0.264 RESID 297 (F): C 175.140 175.140 174.952 0.188 RESID 297 (F): CA 57.200 57.200 56.980 0.220 RESID 297 (F): CB 41.890 41.890 41.855 0.035 RESID 297 (F): H 9.210 9.210 8.572 0.638 RESID 298 (I): N 120.690 120.690 120.967 -0.277 RESID 298 (I): HA 4.230 4.230 4.186 0.044 RESID 298 (I): C 174.580 174.580 175.723 -1.143 RESID 298 (I): CA 62.530 62.530 63.165 -0.635 RESID 298 (I): CB 38.650 38.650 39.126 -0.476 RESID 298 (I): H 8.070 8.070 8.312 -0.242 RESID 299 (D): N 114.350 114.350 118.754 -4.404 RESID 299 (D): HA 4.580 4.580 5.066 -0.486 RESID 299 (D): C 175.880 175.880 176.975 -1.095 RESID 299 (D): CA 52.640 52.640 52.498 0.142 RESID 299 (D): CB 42.550 42.550 43.539 -0.989 RESID 299 (D): H 7.600 7.600 7.879 -0.279 RESID 300 (K): N 118.010 118.010 123.273 -5.263 RESID 300 (K): HA 3.800 3.800 3.913 -0.113 RESID 300 (K): C 178.380 178.380 178.381 -0.001 RESID 300 (K): CA 60.200 60.200 60.109 0.091 RESID 300 (K): CB 32.770 32.770 32.199 0.571 RESID 300 (K): H 8.440 8.440 8.697 -0.257 RESID 301 (Q): N 121.140 121.140 118.687 2.453 RESID 301 (Q): HA 3.750 3.750 4.018 -0.268 RESID 301 (Q): C 177.530 177.530 178.128 -0.598 RESID 301 (Q): CA 59.010 59.010 59.227 -0.217 RESID 301 (Q): CB 27.190 27.190 28.381 -1.191 RESID 301 (Q): H 8.310 8.310 7.935 0.375 RESID 302 (M): N 118.760 118.760 117.842 0.918 RESID 302 (M): HA 4.360 4.360 4.257 0.103 RESID 302 (M): C 179.810 179.810 178.819 0.991 RESID 302 (M): CA 59.070 59.070 59.050 0.020 RESID 302 (M): CB 33.320 33.320 32.715 0.605 RESID 302 (M): H 8.570 8.570 7.830 0.740 RESID 303 (L): N 120.450 120.450 120.151 0.299 RESID 303 (L): HA 4.020 4.020 3.400 0.620 RESID 303 (L): CA 57.170 57.170 57.990 -0.820 RESID 303 (L): CB 41.060 41.060 41.405 -0.345 RESID 303 (L): H 7.450 7.450 7.576 -0.126 RESID 304 (R): N 121.480 121.480 119.644 1.836 RESID 304 (R): HA 3.770 3.770 3.898 -0.128 RESID 304 (R): C 178.660 178.660 178.212 0.448 RESID 304 (R): CA 60.550 60.550 60.009 0.541 RESID 304 (R): CB 30.120 30.120 29.913 0.207 RESID 304 (R): H 8.800 8.800 7.809 0.991 RESID 305 (D): N 118.130 118.130 118.881 -0.751 RESID 305 (D): HA 4.280 4.280 4.436 -0.156 RESID 305 (D): C 178.250 178.250 177.975 0.275 RESID 305 (D): CA 57.360 57.360 57.208 0.152 RESID 305 (D): CB 40.250 40.250 40.513 -0.263 RESID 305 (D): H 8.250 8.250 7.862 0.388 RESID 306 (F): N 121.250 121.250 119.443 1.807 RESID 306 (F): HA 4.330 4.330 4.421 -0.091 RESID 306 (F): CA 60.980 60.980 60.863 0.117 RESID 306 (F): CB 41.100 41.100 40.115 0.985 RESID 306 (F): H 7.680 7.680 7.833 -0.153 RESID 307 (V): N 110.960 110.960 116.656 -5.696 RESID 307 (V): HA 3.750 3.750 3.500 0.250 RESID 307 (V): C 176.940 176.940 177.754 -0.814 RESID 307 (V): CA 63.940 63.940 65.936 -1.996 RESID 307 (V): CB 31.170 31.170 31.350 -0.180 RESID 307 (V): H 8.370 8.370 8.178 0.192 RESID 308 (T): N 114.140 114.140 113.924 0.216 RESID 308 (T): HA 3.670 3.670 3.983 -0.313 RESID 308 (T): C 175.240 175.240 175.965 -0.725 RESID 308 (T): CA 66.450 66.450 65.509 0.941 RESID 308 (T): CB 69.140 69.140 68.741 0.399 RESID 308 (T): H 7.520 7.520 8.004 -0.484 RESID 309 (T): N 106.190 106.190 111.666 -5.476 RESID 309 (T): HA 4.380 4.380 4.392 -0.012 RESID 309 (T): CA 60.830 60.830 61.848 -1.018 RESID 309 (T): CB 68.580 68.580 69.968 -1.388 RESID 309 (T): H 6.740 6.740 7.607 -0.867 RESID 310 (R): N 123.090 123.090 122.362 0.728 RESID 310 (R): HA 4.730 4.730 4.766 -0.036 RESID 310 (R): C 173.670 173.670 174.103 -0.433 RESID 310 (R): CA 53.070 53.070 53.901 -0.831 RESID 310 (R): CB 31.480 31.480 31.525 -0.045 RESID 310 (R): H 7.290 7.290 7.957 -0.667 RESID 311 (P): HA 4.010 4.010 4.193 -0.183 RESID 311 (P): CA 65.900 65.900 65.742 0.158 RESID 311 (P): CB 32.260 32.260 31.802 0.458 RESID 312 (A): HA 3.950 3.950 4.105 -0.155 RESID 312 (A): CA 55.080 55.080 54.978 0.102 RESID 312 (A): CB 17.890 17.890 18.404 -0.514 RESID 313 (L): N 119.020 119.020 119.695 -0.675 RESID 313 (L): HA 3.960 3.960 4.028 -0.068 RESID 313 (L): C 178.170 178.170 178.263 -0.093 RESID 313 (L): CA 56.670 56.670 57.596 -0.926 RESID 313 (L): CB 42.860 42.860 41.888 0.972 RESID 313 (L): H 7.290 7.290 8.021 -0.731 RESID 314 (K): N 120.940 120.940 120.103 0.837 RESID 314 (K): HA 3.350 3.350 3.806 -0.456 RESID 314 (K): C 177.990 177.990 178.569 -0.579 RESID 314 (K): CA 60.450 60.450 60.300 0.150 RESID 314 (K): CB 31.270 31.270 32.202 -0.932 RESID 314 (K): H 8.420 8.420 7.581 0.839 RESID 315 (E): N 115.500 115.500 119.102 -3.602 RESID 315 (E): HA 3.880 3.880 4.005 -0.125 RESID 315 (E): C 178.490 178.490 179.189 -0.699 RESID 315 (E): CA 58.770 58.770 59.193 -0.423 RESID 315 (E): CB 29.200 29.200 29.676 -0.476 RESID 315 (E): H 7.770 7.770 7.716 0.054 RESID 316 (L): N 116.930 116.930 119.838 -2.908 RESID 316 (L): HA 4.060 4.060 4.034 0.026 RESID 316 (L): C 179.160 179.160 178.657 0.503 RESID 316 (L): CA 56.930 56.930 57.724 -0.794 RESID 316 (L): CB 43.100 43.100 42.290 0.810 RESID 316 (L): H 7.140 7.140 7.528 -0.388 RESID 317 (L): N 113.750 113.750 116.028 -2.278 RESID 317 (L): HA 4.330 4.330 4.200 0.130 RESID 317 (L): C 176.930 176.930 178.223 -1.293 RESID 317 (L): CA 54.360 54.360 55.694 -1.334 RESID 317 (L): CB 43.060 43.060 41.510 1.550 RESID 317 (L): H 7.600 7.600 7.845 -0.245 RESID 318 (K): N 119.880 119.880 121.117 -1.237 RESID 318 (K): HA 3.790 3.790 3.809 -0.019 RESID 318 (K): C 177.570 177.570 178.608 -1.038 RESID 318 (K): CA 60.640 60.640 59.977 0.663 RESID 318 (K): CB 31.770 31.770 32.044 -0.274 RESID 318 (K): H 7.750 7.750 8.092 -0.342 RESID 319 (E): N 118.990 118.990 116.523 2.467 RESID 319 (E): HA 4.110 4.110 4.111 -0.001 RESID 319 (E): C 179.240 179.240 177.459 1.781 RESID 319 (E): CA 58.860 58.860 58.516 0.344 RESID 319 (E): CB 28.880 28.880 29.111 -0.231 RESID 319 (E): H 8.110 8.110 8.575 -0.465 RESID 320 (A): N 122.960 122.960 120.884 2.076 RESID 320 (A): HA 4.080 4.080 4.160 -0.080 RESID 320 (A): C 178.910 178.910 179.328 -0.418 RESID 320 (A): CA 53.900 53.900 54.427 -0.527 RESID 320 (A): CB 18.470 18.470 18.894 -0.424 RESID 320 (A): H 8.080 8.080 7.400 0.680 RESID 321 (L): N 115.230 115.230 115.541 -0.311 RESID 321 (L): HA 4.220 4.220 4.137 0.083 RESID 321 (L): C 175.960 175.960 177.030 -1.070 RESID 321 (L): CA 54.110 54.110 55.902 -1.792 RESID 321 (L): CB 42.890 42.890 42.424 0.466 RESID 321 (L): H 7.950 7.950 7.924 0.026 RESID 322 (N): N 118.980 118.980 114.224 4.756 RESID 322 (N): HA 4.450 4.450 4.364 0.086 RESID 322 (N): CA 53.940 53.940 54.501 -0.561 RESID 322 (N): CB 37.720 37.720 36.626 1.094 RESID 322 (N): H 7.790 7.790 7.809 -0.019 RESID 323 (M): CA 56.300 56.300 55.022 1.278 RESID 323 (M): CB 32.660 32.660 35.357 -2.697 RESID 324 (E): N 120.680 120.680 121.046 -0.366 RESID 324 (E): HA 4.110 4.110 4.556 -0.446 RESID 324 (E): CA 56.550 56.550 56.096 0.454 RESID 324 (E): CB 29.550 29.550 31.765 -2.215 RESID 324 (E): H 8.420 8.420 8.591 -0.171 RESID 325 (R): CA 55.770 55.770 57.202 -1.432 RESID 325 (R): CB 30.930 30.930 30.990 -0.060 RESID 326 (N): N 124.770 124.770 117.650 7.120 RESID 326 (N): CA 54.590 54.590 53.146 1.444 RESID 326 (N): H 7.990 7.990 8.194 -0.204 RESID 327 (N): HA 4.580 4.580 4.860 -0.280 RESID 327 (N): CA 53.390 53.390 52.659 0.731 RESID 327 (N): CB 38.720 38.720 38.433 0.287 RESID 328 (R): N 125.770 125.770 120.088 5.682 RESID 328 (R): HA 4.010 4.010 4.131 -0.121 RESID 328 (R): CA 57.290 57.290 56.434 0.856 RESID 328 (R): CB 31.260 31.260 30.796 0.465 RESID 328 (R): H 7.780 7.780 7.668 0.112 N HA C CA CB H RESID 157 (N): ----- -0.832 1.775 1.409 -0.853 ----- RESID 158 (L): -0.608 -0.168 ----- 0.939 -2.473 -0.222 RESID 159 (R): ----- 0.572 -0.218 -1.042 1.335 ----- RESID 160 (L): -4.980 0.306 2.130 -1.175 -1.274 0.938 RESID 161 (I): 1.305 -0.181 0.303 1.000 0.936 0.790 RESID 162 (G): 1.430 ----- 0.713 -0.431 ----- 0.266 RESID 163 (V): 3.993 -0.557 ----- 1.488 -1.457 0.902 RESID 164 (P): ----- -0.472 ----- 0.697 -0.134 ----- RESID 165 (E): 2.713 -0.393 0.198 0.568 -1.578 0.059 RESID 166 (S): -0.090 -0.197 ----- -0.025 -0.453 -0.104 RESID 167 (D): ----- -0.251 ----- -0.624 -0.440 ----- RESID 168 (V): -0.282 -0.276 -0.596 0.022 -0.217 0.265 RESID 169 (E): 1.333 -0.268 -1.261 0.697 0.959 0.060 RESID 170 (N): -0.563 -0.023 ----- -0.627 -1.082 -0.822 RESID 171 (G): ----- ----- ----- 0.356 ----- ----- RESID 172 (T): -0.361 0.054 -1.100 -1.047 0.125 -0.366 RESID 173 (K): 0.061 0.065 0.474 -0.905 0.193 0.509 RESID 174 (L): 1.121 -0.063 -0.762 0.121 0.483 0.208 RESID 175 (E): 1.194 -0.214 -0.363 0.725 -0.384 0.491 RESID 176 (N): 0.149 -0.162 -0.785 -0.176 -0.127 0.065 RESID 177 (T): 0.872 -0.161 -0.959 0.260 -0.870 0.154 RESID 178 (L): 0.174 -0.060 ----- -0.673 -1.262 0.193 RESID 179 (Q): -0.257 0.002 0.278 -0.060 -1.007 0.067 RESID 180 (D): 1.443 -0.086 0.525 0.119 -0.927 0.463 RESID 181 (I): 0.708 -0.262 0.871 0.436 0.212 0.446 RESID 182 (I): 2.908 0.009 -0.995 0.619 0.073 0.774 RESID 183 (Q): 0.147 -0.307 -1.055 0.083 -0.428 0.708 RESID 184 (E): -2.000 -0.180 -1.140 -0.634 0.067 0.104 RESID 185 (N): -2.681 -0.204 -1.706 1.032 1.560 -0.505 RESID 186 (F): -1.987 0.396 ----- -1.427 0.971 0.484 RESID 187 (P): ----- -0.049 ----- -0.705 -0.351 ----- RESID 188 (N): ----- -0.035 ----- -0.278 0.585 ----- RESID 189 (L): -0.808 0.063 -0.679 -0.960 0.102 0.209 RESID 190 (A): -0.584 0.000 -0.299 -0.889 0.044 0.056 RESID 191 (R): -1.966 0.035 -1.731 -1.297 -0.073 -0.302 RESID 192 (Q): -0.447 -0.025 -1.266 -0.431 0.350 0.028 RESID 193 (A): -0.291 0.159 ----- -0.174 2.034 -0.023 RESID 194 (N): ----- -0.186 ----- 0.410 -0.466 ----- RESID 195 (V): -1.256 -0.404 -0.796 0.641 0.175 0.426 RESID 196 (Q): -3.017 -0.266 1.030 1.091 0.540 -0.253 RESID 197 (I): 0.843 -0.170 -0.657 0.091 0.469 0.122 RESID 198 (Q): -1.426 -0.088 -0.197 -0.372 -0.466 0.412 RESID 199 (E): -0.929 -0.138 -0.944 -0.713 0.198 0.023 RESID 200 (I): -1.305 0.219 -1.583 -0.553 0.481 -0.234 RESID 201 (Q): -4.506 -0.100 1.092 0.595 -1.065 -0.233 RESID 202 (R): -1.257 0.214 -0.414 -0.199 -0.681 0.278 RESID 203 (T): -2.311 -0.360 ----- -1.768 -0.114 -0.304 RESID 204 (P): ----- 0.089 ----- 0.343 1.401 ----- RESID 205 (Q): ----- -0.081 ----- -1.651 0.165 ----- RESID 206 (R): 0.617 0.069 ----- -1.474 0.885 -0.867 RESID 207 (Y): ----- -0.224 ----- 0.179 1.143 ----- RESID 210 (R): ----- ----- ----- 1.129 -0.733 ----- RESID 211 (R): ----- ----- ----- -0.315 0.047 ----- RESID 212 (A): ----- -0.057 ----- -0.226 0.558 ----- RESID 213 (T): -2.224 0.068 ----- -1.217 0.189 -0.410 RESID 214 (P): ----- -0.064 ----- 0.012 -0.217 ----- RESID 215 (R): 1.140 -0.199 2.033 0.416 0.036 0.709 RESID 216 (H): 5.438 -0.044 ----- -0.126 -0.101 1.026 RESID 217 (I): -0.726 0.165 ----- -1.231 1.588 0.046 RESID 218 (I): -2.359 0.036 0.100 0.405 0.658 0.487 RESID 219 (V): -1.722 -0.074 -1.550 -1.007 0.430 0.154 RESID 220 (R): 0.846 -0.319 0.591 1.082 1.305 0.086 RESID 221 (F): 2.600 0.104 -1.064 0.088 0.122 0.780 RESID 222 (T): -1.421 -0.299 -0.302 0.328 -1.042 -0.118 RESID 223 (K): -2.945 0.073 ----- -0.783 0.486 -0.153 RESID 224 (V): ----- 0.228 ----- -0.634 0.035 ----- RESID 225 (E): 0.326 0.093 -0.815 -0.288 -0.444 0.653 RESID 226 (M): -1.322 -0.098 -0.665 -1.374 -1.023 0.142 RESID 227 (K): 0.621 0.055 -1.077 -0.085 -0.903 -0.518 RESID 228 (E): -2.298 -0.121 0.707 -0.261 -0.289 -0.083 RESID 229 (K): -0.506 -0.123 0.830 0.479 0.333 0.366 RESID 230 (M): -0.416 -0.225 -1.123 -0.258 -0.771 0.295 RESID 231 (L): -0.353 -0.025 0.533 -0.269 0.062 0.120 RESID 232 (R): -0.119 0.013 0.110 -0.183 -0.358 0.198 RESID 233 (A): 0.751 -0.012 1.103 -0.163 -0.558 -0.120 RESID 234 (A): -0.834 -0.320 0.824 0.259 0.636 0.406 RESID 235 (R): 1.059 -0.050 0.175 0.141 -0.522 0.222 RESID 236 (E): -0.169 -0.227 -0.814 -0.209 -0.095 0.291 RESID 237 (K): 0.995 0.088 0.145 0.093 0.296 -0.068 RESID 238 (G): 0.575 ----- -0.741 0.734 ----- -0.225 RESID 239 (R): 1.119 -0.183 0.109 0.149 -0.979 -0.389 RESID 240 (V): -1.164 -0.363 0.577 -0.607 -0.502 -0.019 RESID 241 (T): -3.582 -0.039 0.326 -0.748 0.769 0.451 RESID 242 (L): -6.168 -0.236 ----- 0.080 0.081 -0.028 RESID 243 (K): ----- -0.144 ----- -1.328 -1.242 2.389 RESID 244 (G): 24.771 ----- -0.817 -0.015 ----- 0.557 RESID 245 (K): 1.286 -0.126 ----- -0.356 -0.941 0.022 RESID 246 (P): ----- 0.042 ----- 0.780 0.274 ----- RESID 247 (I): 1.273 -0.031 -0.295 0.339 -0.086 0.115 RESID 248 (R): -1.891 -0.151 -0.880 0.088 0.454 0.161 RESID 249 (L): 0.621 -0.155 -1.485 0.090 0.112 0.018 RESID 250 (T): 1.552 -0.110 -0.544 -1.161 -0.248 0.343 RESID 251 (V): 1.433 0.025 -0.470 1.194 0.139 -0.198 RESID 252 (D): ----- -0.416 ----- 0.594 1.456 ----- RESID 254 (S): ----- -0.404 ----- 0.238 -2.077 ----- RESID 255 (A): ----- -0.172 ----- 0.644 -0.331 ----- RESID 256 (E): -0.243 -0.065 0.234 0.128 -0.251 0.063 RESID 257 (T): 3.274 -0.088 -0.824 -0.806 -0.121 0.251 RESID 258 (L): 1.235 -0.082 ----- -0.150 0.080 0.741 RESID 259 (Q): 0.562 0.049 -0.572 -0.523 -1.086 0.297 RESID 260 (A): -0.343 0.036 0.618 -0.479 -0.246 -0.096 RESID 261 (R): -1.291 -0.249 0.015 0.924 -0.463 0.255 RESID 262 (R): 2.588 -0.132 0.360 0.105 -0.049 0.130 RESID 263 (E): -0.876 -0.056 -0.163 -0.809 0.450 0.092 RESID 264 (W): -2.785 0.260 -1.194 -0.520 2.715 -0.691 RESID 265 (G): -1.152 ----- -0.599 1.017 ----- -0.079 RESID 266 (P): ----- 0.045 ----- -0.153 0.697 ----- RESID 267 (I): -0.002 -0.277 -1.572 0.049 0.862 -0.154 RESID 268 (F): 0.687 -0.528 -0.795 -0.009 0.668 0.673 RESID 269 (N): -2.529 -0.171 0.193 -0.189 -0.665 0.534 RESID 270 (I): 0.865 0.137 -0.458 -0.818 0.949 -0.481 RESID 271 (L): -2.722 0.148 0.127 -0.850 0.066 0.018 RESID 272 (K): 0.917 -0.064 1.610 -0.633 0.340 0.976 RESID 273 (E): 1.176 -0.121 -1.204 -0.321 -0.325 0.094 RESID 274 (K): -1.257 -0.094 -0.841 -1.619 -1.136 -0.188 RESID 275 (N): -3.792 0.272 0.145 0.446 -0.519 -0.467 RESID 276 (F): -1.472 -0.171 -2.141 1.056 -1.173 -0.093 RESID 277 (Q): -1.866 -0.180 -1.624 0.065 -0.094 0.077 RESID 278 (P): ----- 0.691 ----- -0.923 1.245 ----- RESID 279 (R): -4.776 -0.349 -0.229 0.165 -0.009 -0.053 RESID 280 (I): 0.697 -0.195 -0.095 0.029 -0.847 0.157 RESID 281 (S): 2.547 -0.139 -0.171 0.619 -0.705 0.639 RESID 282 (Y): -3.699 0.025 ----- -1.539 0.101 -0.254 RESID 283 (P): ----- 0.287 ----- 0.658 0.267 ----- RESID 284 (A): 7.601 -0.185 -0.265 -0.137 -0.088 0.374 RESID 285 (K): 2.097 0.371 0.476 -0.112 -0.274 0.866 RESID 286 (L): 1.424 0.055 0.288 0.076 -1.698 0.020 RESID 287 (S): -0.092 0.442 0.752 -0.777 1.621 0.644 RESID 288 (F): -5.200 -0.658 -1.238 0.516 -3.244 -0.069 RESID 289 (I): -0.802 -0.359 0.864 -0.312 -1.787 0.227 RESID 290 (S): 0.618 0.054 0.024 1.095 -0.872 0.140 RESID 291 (E): 1.242 -0.203 0.559 -0.459 -1.294 0.230 RESID 292 (G): 24.509 ----- ----- 0.385 ----- 0.195 RESID 293 (E): -0.647 -0.108 -1.403 -0.642 0.892 -0.475 RESID 294 (I): 0.931 -0.564 -1.282 0.497 -1.217 -0.125 RESID 295 (K): 1.612 -0.344 -0.446 -0.686 -0.306 0.074 RESID 296 (Y): -4.433 -0.130 0.171 -0.272 0.598 -0.451 RESID 297 (F): -2.162 -0.264 0.188 0.220 0.035 0.638 RESID 298 (I): -0.277 0.044 -1.143 -0.635 -0.476 -0.242 RESID 299 (D): -4.404 -0.486 -1.095 0.142 -0.989 -0.279 RESID 300 (K): -5.263 -0.113 -0.001 0.091 0.571 -0.257 RESID 301 (Q): 2.453 -0.268 -0.598 -0.217 -1.191 0.375 RESID 302 (M): 0.918 0.103 0.991 0.020 0.605 0.740 RESID 303 (L): 0.299 0.620 ----- -0.820 -0.345 -0.126 RESID 304 (R): 1.836 -0.128 0.448 0.541 0.207 0.991 RESID 305 (D): -0.751 -0.156 0.275 0.152 -0.263 0.388 RESID 306 (F): 1.807 -0.091 ----- 0.117 0.985 -0.153 RESID 307 (V): -5.696 0.250 -0.814 -1.996 -0.180 0.192 RESID 308 (T): 0.216 -0.313 -0.725 0.941 0.399 -0.484 RESID 309 (T): -5.476 -0.012 ----- -1.018 -1.388 -0.867 RESID 310 (R): 0.728 -0.036 -0.433 -0.831 -0.045 -0.667 RESID 311 (P): ----- -0.183 ----- 0.158 0.458 ----- RESID 312 (A): ----- -0.155 ----- 0.102 -0.514 ----- RESID 313 (L): -0.675 -0.068 -0.093 -0.926 0.972 -0.731 RESID 314 (K): 0.837 -0.456 -0.579 0.150 -0.932 0.839 RESID 315 (E): -3.602 -0.125 -0.699 -0.423 -0.476 0.054 RESID 316 (L): -2.908 0.026 0.503 -0.794 0.810 -0.388 RESID 317 (L): -2.278 0.130 -1.293 -1.334 1.550 -0.245 RESID 318 (K): -1.237 -0.019 -1.038 0.663 -0.274 -0.342 RESID 319 (E): 2.467 -0.001 1.781 0.344 -0.231 -0.465 RESID 320 (A): 2.076 -0.080 -0.418 -0.527 -0.424 0.680 RESID 321 (L): -0.311 0.083 -1.070 -1.792 0.466 0.026 RESID 322 (N): 4.756 0.086 ----- -0.561 1.094 -0.019 RESID 323 (M): ----- ----- ----- 1.278 -2.697 ----- RESID 324 (E): -0.366 -0.446 ----- 0.454 -2.215 -0.171 RESID 325 (R): ----- ----- ----- -1.432 -0.060 ----- RESID 326 (N): 7.120 ----- ----- 1.444 ----- -0.204 RESID 327 (N): ----- -0.280 ----- 0.731 0.287 ----- RESID 328 (R): 5.682 -0.121 ----- 0.856 0.465 0.112 DATA CS_STAT_INFO N RMS: 3.773 ppm Count: 140 Average Difference: -0.098 +/- 3.785 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 172 Average Difference: 0.071 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 117 Average Difference: 0.266 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 170 Average Difference: 0.122 +/- 0.731 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 162 Average Difference: 0.104 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 141 Average Difference: -0.117 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 44.619 0.651 RESID 157 (N): HA 5.120 5.120 5.786 -0.666 RESID 157 (N): C 175.250 175.250 174.531 0.719 RESID 157 (N): CA 52.680 52.680 52.640 0.040 RESID 157 (N): CB 40.270 40.270 42.345 -2.075 RESID 158 (L): N 120.760 120.760 124.881 -4.121 RESID 158 (L): HA 4.630 4.630 4.810 -0.180 RESID 158 (L): CA 54.780 54.780 53.972 0.808 RESID 158 (L): CB 44.390 44.390 46.810 -2.420 RESID 158 (L): H 8.760 8.760 9.204 -0.444 RESID 159 (R): HA 5.330 5.330 4.762 0.568 RESID 159 (R): C 174.330 174.330 174.532 -0.202 RESID 159 (R): CA 54.020 54.020 54.935 -0.915 RESID 159 (R): CB 33.450 33.450 32.004 1.446 RESID 160 (L): N 122.550 122.550 127.070 -4.520 RESID 160 (L): HA 5.050 5.050 4.785 0.265 RESID 160 (L): C 176.470 176.470 174.393 2.077 RESID 160 (L): CA 52.990 52.990 54.144 -1.154 RESID 160 (L): CB 43.380 43.380 44.986 -1.607 RESID 160 (L): H 9.360 9.360 8.399 0.961 RESID 161 (I): N 127.980 127.980 126.462 1.518 RESID 161 (I): HA 3.920 3.920 4.218 -0.298 RESID 161 (I): C 175.320 175.320 175.061 0.259 RESID 161 (I): CA 61.620 61.620 60.661 0.959 RESID 161 (I): CB 40.410 40.410 39.671 0.739 RESID 161 (I): H 9.240 9.240 8.491 0.749 RESID 162 (G): N 115.560 115.560 113.672 1.888 RESID 162 (G): C 174.730 174.730 173.896 0.834 RESID 162 (G): CA 44.590 44.590 44.827 -0.237 RESID 162 (G): H 8.920 8.920 8.691 0.229 RESID 163 (V): N 125.950 125.950 121.722 4.228 RESID 163 (V): HA 3.840 3.840 4.344 -0.504 RESID 163 (V): CA 60.420 60.420 59.351 1.069 RESID 163 (V): CB 30.810 30.810 32.338 -1.528 RESID 163 (V): H 8.840 8.840 7.971 0.869 RESID 164 (P): HA 4.050 4.050 4.349 -0.299 RESID 164 (P): CA 63.600 63.600 62.760 0.840 RESID 164 (P): CB 32.150 32.150 32.094 0.056 RESID 165 (E): N 123.600 123.600 120.052 3.548 RESID 165 (E): HA 4.270 4.270 4.473 -0.203 RESID 165 (E): C 176.190 176.190 176.805 -0.615 RESID 165 (E): CA 56.420 56.420 56.200 0.220 RESID 165 (E): CB 29.980 29.980 30.952 -0.972 RESID 165 (E): H 8.650 8.650 8.419 0.231 RESID 166 (S): N 117.060 117.060 117.187 -0.127 RESID 166 (S): HA 4.520 4.520 4.681 -0.161 RESID 166 (S): CA 57.080 57.080 57.100 -0.020 RESID 166 (S): CB 64.540 64.540 64.645 -0.105 RESID 166 (S): H 8.570 8.570 8.717 -0.147 RESID 167 (D): HA 4.240 4.240 4.487 -0.247 RESID 167 (D): CA 55.900 55.900 56.396 -0.496 RESID 167 (D): CB 40.350 40.350 40.805 -0.455 RESID 168 (V): N 114.670 114.670 113.746 0.924 RESID 168 (V): HA 4.110 4.110 4.369 -0.259 RESID 168 (V): C 175.330 175.330 175.457 -0.127 RESID 168 (V): CA 60.990 60.990 61.016 -0.026 RESID 168 (V): CB 31.920 31.920 32.018 -0.098 RESID 168 (V): H 7.670 7.670 7.343 0.327 RESID 169 (E): N 124.450 124.450 122.291 2.159 RESID 169 (E): HA 3.900 3.900 4.142 -0.242 RESID 169 (E): C 174.200 174.200 175.461 -1.261 RESID 169 (E): CA 57.700 57.700 57.567 0.133 RESID 169 (E): CB 31.530 31.530 30.563 0.967 RESID 169 (E): H 7.900 7.900 7.667 0.233 RESID 170 (N): N 121.180 121.180 122.140 -0.960 RESID 170 (N): HA 4.810 4.810 4.860 -0.050 RESID 170 (N): CA 51.390 51.390 52.132 -0.742 RESID 170 (N): CB 39.120 39.120 40.372 -1.252 RESID 170 (N): H 7.230 7.230 7.957 -0.727 RESID 171 (G): CA 47.640 47.640 47.408 0.232 RESID 172 (T): N 117.710 117.710 118.273 -0.563 RESID 172 (T): HA 3.940 3.940 3.937 0.003 RESID 172 (T): C 175.870 175.870 176.742 -0.872 RESID 172 (T): CA 65.440 65.440 66.472 -1.031 RESID 172 (T): CB 68.690 68.690 68.307 0.383 RESID 172 (T): H 7.810 7.810 7.752 0.058 RESID 173 (K): N 122.140 122.140 122.282 -0.142 RESID 173 (K): HA 4.090 4.090 4.210 -0.120 RESID 173 (K): C 179.550 179.550 179.231 0.319 RESID 173 (K): CA 58.490 58.490 59.526 -1.036 RESID 173 (K): CB 32.340 32.340 32.295 0.045 RESID 173 (K): H 8.060 8.060 7.936 0.124 RESID 174 (L): N 121.140 121.140 119.765 1.375 RESID 174 (L): HA 3.880 3.880 3.947 -0.067 RESID 174 (L): C 178.410 178.410 179.193 -0.783 RESID 174 (L): CA 58.160 58.160 58.002 0.158 RESID 174 (L): CB 42.330 42.330 41.710 0.620 RESID 174 (L): H 8.220 8.220 7.946 0.274 RESID 175 (E): N 119.870 119.870 118.633 1.237 RESID 175 (E): HA 3.640 3.640 3.855 -0.215 RESID 175 (E): C 178.860 178.860 179.171 -0.311 RESID 175 (E): CA 60.410 60.410 59.901 0.509 RESID 175 (E): CB 28.870 28.870 29.183 -0.313 RESID 175 (E): H 8.440 8.440 7.999 0.441 RESID 176 (N): N 118.290 118.290 118.218 0.072 RESID 176 (N): HA 4.330 4.330 4.437 -0.107 RESID 176 (N): C 177.110 177.110 177.730 -0.620 RESID 176 (N): CA 55.810 55.810 56.268 -0.458 RESID 176 (N): CB 37.860 37.860 38.526 -0.666 RESID 176 (N): H 8.100 8.100 8.020 0.080 RESID 177 (T): N 119.380 119.380 118.477 0.903 RESID 177 (T): HA 3.880 3.880 4.026 -0.146 RESID 177 (T): C 175.580 175.580 176.408 -0.828 RESID 177 (T): CA 66.790 66.790 66.632 0.159 RESID 177 (T): CB 67.950 67.950 68.871 -0.921 RESID 177 (T): H 8.260 8.260 8.063 0.197 RESID 178 (L): N 121.970 121.970 121.726 0.244 RESID 178 (L): HA 3.900 3.900 3.971 -0.071 RESID 178 (L): CA 57.640 57.640 58.340 -0.700 RESID 178 (L): CB 40.560 40.560 41.765 -1.205 RESID 178 (L): H 7.850 7.850 7.689 0.161 RESID 179 (Q): N 118.290 118.290 118.618 -0.328 RESID 179 (Q): HA 3.950 3.950 3.913 0.037 RESID 179 (Q): C 178.520 178.520 178.221 0.299 RESID 179 (Q): CA 58.960 58.960 59.369 -0.409 RESID 179 (Q): CB 27.090 27.090 28.411 -1.321 RESID 179 (Q): H 7.930 7.930 7.811 0.119 RESID 180 (D): N 121.570 121.570 120.357 1.213 RESID 180 (D): HA 4.300 4.300 4.359 -0.059 RESID 180 (D): C 179.320 179.320 178.772 0.548 RESID 180 (D): CA 57.470 57.470 57.478 -0.008 RESID 180 (D): CB 39.560 39.560 40.430 -0.870 RESID 180 (D): H 8.450 8.450 8.008 0.442 RESID 181 (I): N 121.280 121.280 120.526 0.754 RESID 181 (I): HA 3.340 3.340 3.600 -0.260 RESID 181 (I): C 179.000 179.000 178.102 0.898 RESID 181 (I): CA 65.760 65.760 65.375 0.385 RESID 181 (I): CB 38.060 38.060 37.852 0.208 RESID 181 (I): H 8.150 8.150 7.695 0.455 RESID 182 (I): N 122.660 122.660 119.737 2.923 RESID 182 (I): HA 3.630 3.630 3.671 -0.041 RESID 182 (I): C 177.360 177.360 178.369 -1.009 RESID 182 (I): CA 66.280 66.280 65.664 0.616 RESID 182 (I): CB 37.650 37.650 37.581 0.069 RESID 182 (I): H 8.330 8.330 7.583 0.747 RESID 183 (Q): N 118.280 118.280 118.209 0.071 RESID 183 (Q): HA 3.700 3.700 3.999 -0.299 RESID 183 (Q): C 177.200 177.200 178.294 -1.094 RESID 183 (Q): CA 58.800 58.800 58.753 0.047 RESID 183 (Q): CB 28.150 28.150 28.572 -0.422 RESID 183 (Q): H 8.500 8.500 7.804 0.696 RESID 184 (E): N 116.240 116.240 118.781 -2.541 RESID 184 (E): HA 3.870 3.870 4.018 -0.148 RESID 184 (E): C 176.710 176.710 178.385 -1.675 RESID 184 (E): CA 58.080 58.080 58.968 -0.888 RESID 184 (E): CB 29.910 29.910 29.895 0.015 RESID 184 (E): H 8.040 8.040 7.971 0.069 RESID 185 (N): N 111.370 111.370 114.180 -2.810 RESID 185 (N): HA 4.450 4.450 4.634 -0.184 RESID 185 (N): C 173.760 173.760 174.939 -1.179 RESID 185 (N): CA 54.800 54.800 53.879 0.921 RESID 185 (N): CB 41.800 41.800 40.038 1.762 RESID 185 (N): H 7.110 7.110 7.598 -0.488 RESID 186 (F): N 117.200 117.200 119.046 -1.846 RESID 186 (F): HA 5.490 5.490 5.051 0.439 RESID 186 (F): CA 52.530 52.530 53.749 -1.219 RESID 186 (F): CB 38.990 38.990 38.034 0.956 RESID 186 (F): H 8.490 8.490 8.080 0.410 RESID 187 (P): HA 4.140 4.140 4.218 -0.078 RESID 187 (P): CA 65.140 65.140 65.778 -0.638 RESID 187 (P): CB 31.470 31.470 32.001 -0.531 RESID 188 (N): HA 4.430 4.430 4.489 -0.059 RESID 188 (N): CA 55.450 55.450 55.701 -0.251 RESID 188 (N): CB 37.420 37.420 37.752 -0.332 RESID 189 (L): N 121.260 121.260 120.251 1.009 RESID 189 (L): HA 4.060 4.060 4.363 -0.303 RESID 189 (L): C 178.180 178.180 178.905 -0.725 RESID 189 (L): CA 56.850 56.850 57.623 -0.773 RESID 189 (L): CB 41.830 41.830 41.916 -0.086 RESID 189 (L): H 7.710 7.710 7.619 0.091 RESID 190 (A): N 120.060 120.060 121.041 -0.981 RESID 190 (A): HA 4.060 4.060 4.027 0.033 RESID 190 (A): C 178.270 178.270 178.700 -0.430 RESID 190 (A): CA 53.730 53.730 54.851 -1.121 RESID 190 (A): CB 18.650 18.650 18.251 0.399 RESID 190 (A): H 7.790 7.790 7.803 -0.013 RESID 191 (R): N 115.850 115.850 118.145 -2.295 RESID 191 (R): HA 4.110 4.110 4.066 0.044 RESID 191 (R): C 177.200 177.200 178.907 -1.707 RESID 191 (R): CA 57.280 57.280 58.404 -1.124 RESID 191 (R): CB 30.360 30.360 30.476 -0.116 RESID 191 (R): H 7.490 7.490 7.832 -0.342 RESID 192 (Q): N 117.100 117.100 117.896 -0.796 RESID 192 (Q): HA 4.110 4.110 4.112 -0.002 RESID 192 (Q): C 175.680 175.680 176.734 -1.054 RESID 192 (Q): CA 56.530 56.530 57.433 -0.903 RESID 192 (Q): CB 29.280 29.280 29.193 0.087 RESID 192 (Q): H 7.740 7.740 7.706 0.034 RESID 193 (A): N 120.830 120.830 119.891 0.939 RESID 193 (A): HA 4.160 4.160 3.997 0.163 RESID 193 (A): CA 52.540 52.540 52.801 -0.261 RESID 193 (A): CB 19.200 19.200 16.892 2.308 RESID 193 (A): H 7.920 7.920 7.893 0.027 RESID 194 (N): HA 4.560 4.560 4.813 -0.253 RESID 194 (N): CA 53.010 53.010 52.528 0.482 RESID 194 (N): CB 38.280 38.280 39.510 -1.230 RESID 195 (V): N 119.820 119.820 120.913 -1.093 RESID 195 (V): HA 3.890 3.890 4.255 -0.365 RESID 195 (V): C 174.930 174.930 175.501 -0.571 RESID 195 (V): CA 62.620 62.620 61.969 0.651 RESID 195 (V): CB 31.960 31.960 32.209 -0.249 RESID 195 (V): H 8.180 8.180 7.648 0.532 RESID 196 (Q): N 124.940 124.940 128.551 -3.611 RESID 196 (Q): HA 4.470 4.470 4.679 -0.209 RESID 196 (Q): C 175.260 175.260 174.478 0.782 RESID 196 (Q): CA 55.150 55.150 54.878 0.272 RESID 196 (Q): CB 30.410 30.410 29.690 0.720 RESID 196 (Q): H 8.130 8.130 8.690 -0.560 RESID 197 (I): N 125.340 125.340 126.625 -1.285 RESID 197 (I): HA 3.940 3.940 4.119 -0.179 RESID 197 (I): C 175.050 175.050 175.581 -0.531 RESID 197 (I): CA 61.150 61.150 61.037 0.113 RESID 197 (I): CB 39.650 39.650 39.244 0.406 RESID 197 (I): H 8.900 8.900 8.804 0.096 RESID 198 (Q): N 126.980 126.980 127.749 -0.769 RESID 198 (Q): HA 4.180 4.180 4.264 -0.084 RESID 198 (Q): C 175.360 175.360 175.606 -0.246 RESID 198 (Q): CA 56.700 56.700 57.144 -0.444 RESID 198 (Q): CB 30.360 30.360 30.822 -0.462 RESID 198 (Q): H 9.020 9.020 8.626 0.394 RESID 199 (E): N 116.650 116.650 116.274 0.376 RESID 199 (E): HA 4.420 4.420 4.578 -0.158 RESID 199 (E): C 172.930 172.930 173.863 -0.933 RESID 199 (E): CA 55.470 55.470 56.179 -0.709 RESID 199 (E): CB 33.650 33.650 33.216 0.434 RESID 199 (E): H 7.570 7.570 7.569 0.001 RESID 200 (I): N 122.690 122.690 124.441 -1.751 RESID 200 (I): HA 5.050 5.050 4.824 0.226 RESID 200 (I): C 172.540 172.540 174.675 -2.135 RESID 200 (I): CA 59.770 59.770 60.380 -0.610 RESID 200 (I): CB 40.760 40.760 40.889 -0.129 RESID 200 (I): H 8.460 8.460 8.629 -0.169 RESID 201 (Q): N 120.700 120.700 123.543 -2.843 RESID 201 (Q): HA 4.550 4.550 4.750 -0.200 RESID 201 (Q): C 174.830 174.830 173.999 0.831 RESID 201 (Q): CA 54.680 54.680 54.450 0.230 RESID 201 (Q): CB 32.480 32.480 34.068 -1.588 RESID 201 (Q): H 8.240 8.240 8.255 -0.015 RESID 202 (R): N 121.290 121.290 122.551 -1.261 RESID 202 (R): HA 4.890 4.890 4.585 0.305 RESID 202 (R): C 175.650 175.650 175.711 -0.061 RESID 202 (R): CA 55.380 55.380 55.615 -0.235 RESID 202 (R): CB 30.700 30.700 31.309 -0.609 RESID 202 (R): H 8.790 8.790 8.493 0.297 RESID 203 (T): N 115.260 115.260 119.539 -4.279 RESID 203 (T): HA 4.560 4.560 4.908 -0.348 RESID 203 (T): CA 56.920 56.920 58.874 -1.954 RESID 203 (T): CB 71.090 71.090 71.262 -0.172 RESID 203 (T): H 8.110 8.110 8.483 -0.373 RESID 204 (P): HA 4.820 4.820 4.661 0.159 RESID 204 (P): CA 62.930 62.930 62.600 0.330 RESID 204 (P): CB 34.070 34.070 32.340 1.730 RESID 205 (Q): HA 3.870 3.870 3.925 -0.055 RESID 205 (Q): CA 58.040 58.040 60.109 -2.069 RESID 205 (Q): CB 28.940 28.940 28.541 0.399 RESID 206 (R): N 117.790 117.790 117.120 0.670 RESID 206 (R): HA 4.310 4.310 4.316 -0.006 RESID 206 (R): CA 55.110 55.110 56.562 -1.452 RESID 206 (R): CB 31.260 31.260 30.486 0.774 RESID 206 (R): H 7.640 7.640 8.399 -0.759 RESID 207 (Y): HA 4.290 4.290 4.520 -0.230 RESID 207 (Y): CA 57.400 57.400 57.231 0.169 RESID 207 (Y): CB 38.950 38.950 37.872 1.078 RESID 210 (R): CA 58.800 58.800 57.661 1.139 RESID 210 (R): CB 29.770 29.770 30.134 -0.364 RESID 211 (R): CA 55.850 55.850 56.188 -0.339 RESID 211 (R): CB 30.960 30.960 30.942 0.018 RESID 212 (A): HA 4.180 4.180 4.241 -0.061 RESID 212 (A): CA 53.280 53.280 53.513 -0.233 RESID 212 (A): CB 19.420 19.420 18.771 0.649 RESID 213 (T): N 110.780 110.780 112.661 -1.881 RESID 213 (T): HA 4.590 4.590 4.521 0.069 RESID 213 (T): CA 58.410 58.410 59.323 -0.913 RESID 213 (T): CB 69.580 69.580 69.203 0.378 RESID 213 (T): H 7.390 7.390 7.752 -0.362 RESID 214 (P): HA 4.430 4.430 4.494 -0.064 RESID 214 (P): CA 62.370 62.370 62.487 -0.117 RESID 214 (P): CB 32.860 32.860 32.819 0.041 RESID 215 (R): N 123.370 123.370 122.147 1.223 RESID 215 (R): HA 4.070 4.070 4.247 -0.177 RESID 215 (R): C 178.150 178.150 176.118 2.032 RESID 215 (R): CA 56.830 56.830 56.533 0.297 RESID 215 (R): CB 31.130 31.130 31.056 0.074 RESID 215 (R): H 9.080 9.080 8.563 0.517 RESID 216 (H): N 122.770 122.770 117.679 5.091 RESID 216 (H): HA 4.680 4.680 4.723 -0.043 RESID 216 (H): CA 55.150 55.150 55.288 -0.138 RESID 216 (H): CB 32.350 32.350 32.361 -0.012 RESID 216 (H): H 8.970 8.970 7.931 1.039 RESID 217 (I): N 119.380 119.380 120.768 -1.388 RESID 217 (I): HA 4.560 4.560 4.536 0.024 RESID 217 (I): CA 59.680 59.680 60.813 -1.133 RESID 217 (I): CB 41.330 41.330 39.765 1.565 RESID 217 (I): H 8.240 8.240 8.282 -0.042 RESID 218 (I): N 124.610 124.610 127.023 -2.413 RESID 218 (I): HA 4.890 4.890 4.814 0.076 RESID 218 (I): C 175.090 175.090 174.982 0.108 RESID 218 (I): CA 58.820 58.820 58.466 0.354 RESID 218 (I): CB 39.100 39.100 38.383 0.717 RESID 218 (I): H 8.990 8.990 8.428 0.562 RESID 219 (V): N 125.660 125.660 127.087 -1.427 RESID 219 (V): HA 4.370 4.370 4.476 -0.106 RESID 219 (V): C 173.230 173.230 174.645 -1.415 RESID 219 (V): CA 60.060 60.060 60.938 -0.878 RESID 219 (V): CB 34.560 34.560 33.938 0.622 RESID 219 (V): H 8.790 8.790 8.691 0.099 RESID 220 (R): N 126.240 126.240 125.371 0.869 RESID 220 (R): HA 4.670 4.670 4.991 -0.321 RESID 220 (R): C 175.790 175.790 175.328 0.462 RESID 220 (R): CA 54.390 54.390 54.493 -0.103 RESID 220 (R): CB 32.380 32.380 31.772 0.608 RESID 220 (R): H 8.640 8.640 8.622 0.018 RESID 221 (F): N 126.560 126.560 123.950 2.610 RESID 221 (F): HA 4.790 4.790 4.741 0.049 RESID 221 (F): C 175.590 175.590 176.549 -0.959 RESID 221 (F): CA 58.290 58.290 58.300 -0.010 RESID 221 (F): CB 40.760 40.760 40.644 0.116 RESID 221 (F): H 9.250 9.250 8.491 0.759 RESID 222 (T): N 114.780 114.780 117.108 -2.328 RESID 222 (T): HA 3.900 3.900 4.222 -0.322 RESID 222 (T): C 174.910 174.910 175.242 -0.332 RESID 222 (T): CA 65.610 65.610 65.235 0.375 RESID 222 (T): CB 68.390 68.390 69.380 -0.990 RESID 222 (T): H 8.290 8.290 8.476 -0.186 RESID 223 (K): N 118.710 118.710 122.595 -3.885 RESID 223 (K): HA 4.740 4.740 4.598 0.142 RESID 223 (K): CA 54.130 54.130 55.278 -1.148 RESID 223 (K): CB 33.910 33.910 33.009 0.901 RESID 223 (K): H 7.900 7.900 8.040 -0.140 RESID 224 (V): HA 3.800 3.800 3.650 0.150 RESID 224 (V): CA 65.400 65.400 65.826 -0.426 RESID 224 (V): CB 31.490 31.490 31.788 -0.298 RESID 225 (E): N 120.080 120.080 119.527 0.553 RESID 225 (E): HA 4.060 4.060 3.899 0.161 RESID 225 (E): C 178.150 178.150 178.178 -0.028 RESID 225 (E): CA 58.950 58.950 59.236 -0.286 RESID 225 (E): CB 28.640 28.640 29.009 -0.369 RESID 225 (E): H 9.190 9.190 8.362 0.828 RESID 226 (M): N 118.130 118.130 119.264 -1.134 RESID 226 (M): HA 3.900 3.900 4.067 -0.167 RESID 226 (M): C 176.870 176.870 177.510 -0.640 RESID 226 (M): CA 57.190 57.190 57.602 -0.412 RESID 226 (M): CB 31.280 31.280 32.094 -0.814 RESID 226 (M): H 7.470 7.470 7.357 0.113 RESID 227 (K): N 119.370 119.370 119.174 0.196 RESID 227 (K): HA 3.390 3.390 3.300 0.090 RESID 227 (K): C 177.370 177.370 178.354 -0.984 RESID 227 (K): CA 59.480 59.480 59.608 -0.128 RESID 227 (K): CB 31.260 31.260 32.046 -0.786 RESID 227 (K): H 6.980 6.980 7.514 -0.534 RESID 228 (E): N 116.640 116.640 118.947 -2.307 RESID 228 (E): HA 3.810 3.810 3.936 -0.126 RESID 228 (E): C 179.260 179.260 178.460 0.800 RESID 228 (E): CA 58.960 58.960 59.483 -0.523 RESID 228 (E): CB 28.920 28.920 29.486 -0.566 RESID 228 (E): H 7.660 7.660 7.737 -0.077 RESID 229 (K): N 118.920 118.920 119.452 -0.532 RESID 229 (K): HA 3.740 3.740 3.878 -0.138 RESID 229 (K): C 179.450 179.450 178.615 0.835 RESID 229 (K): CA 59.730 59.730 59.205 0.525 RESID 229 (K): CB 32.560 32.560 32.202 0.358 RESID 229 (K): H 7.930 7.930 7.590 0.340 RESID 230 (M): N 119.030 119.030 119.493 -0.463 RESID 230 (M): HA 3.480 3.480 3.681 -0.201 RESID 230 (M): C 176.880 176.880 177.966 -1.086 RESID 230 (M): CA 58.520 58.520 58.777 -0.257 RESID 230 (M): CB 31.590 31.590 32.336 -0.746 RESID 230 (M): H 7.740 7.740 7.470 0.270 RESID 231 (L): N 118.880 118.880 119.672 -0.792 RESID 231 (L): HA 3.760 3.760 3.795 -0.035 RESID 231 (L): C 179.130 179.130 178.887 0.243 RESID 231 (L): CA 57.710 57.710 57.987 -0.278 RESID 231 (L): CB 41.520 41.520 41.496 0.024 RESID 231 (L): H 7.840 7.840 7.736 0.104 RESID 232 (R): N 119.170 119.170 117.973 1.197 RESID 232 (R): HA 3.770 3.770 3.867 -0.097 RESID 232 (R): C 178.200 178.200 178.535 -0.335 RESID 232 (R): CA 59.360 59.360 58.537 0.823 RESID 232 (R): CB 29.720 29.720 29.256 0.463 RESID 232 (R): H 8.080 8.080 7.830 0.250 RESID 233 (A): N 121.390 121.390 121.257 0.133 RESID 233 (A): HA 3.890 3.890 3.966 -0.076 RESID 233 (A): C 180.430 180.430 179.498 0.932 RESID 233 (A): CA 54.560 54.560 54.756 -0.196 RESID 233 (A): CB 16.910 16.910 17.507 -0.597 RESID 233 (A): H 7.580 7.580 7.742 -0.162 RESID 234 (A): N 120.730 120.730 120.961 -0.231 RESID 234 (A): HA 3.950 3.950 4.330 -0.380 RESID 234 (A): C 179.950 179.950 179.780 0.170 RESID 234 (A): CA 55.420 55.420 55.280 0.140 RESID 234 (A): CB 18.890 18.890 18.271 0.619 RESID 234 (A): H 8.000 8.000 7.733 0.267 RESID 235 (R): N 120.080 120.080 118.234 1.846 RESID 235 (R): HA 3.970 3.970 3.947 0.023 RESID 235 (R): C 178.900 178.900 179.295 -0.395 RESID 235 (R): CA 59.090 59.090 59.421 -0.331 RESID 235 (R): CB 29.500 29.500 30.102 -0.602 RESID 235 (R): H 8.140 8.140 7.857 0.283 RESID 236 (E): N 118.410 118.410 118.280 0.130 RESID 236 (E): HA 3.910 3.910 4.134 -0.224 RESID 236 (E): C 178.010 178.010 178.585 -0.575 RESID 236 (E): CA 58.490 58.490 58.302 0.188 RESID 236 (E): CB 29.440 29.440 29.366 0.073 RESID 236 (E): H 8.040 8.040 7.782 0.258 RESID 237 (K): N 118.720 118.720 118.475 0.245 RESID 237 (K): HA 4.200 4.200 4.042 0.158 RESID 237 (K): C 178.260 178.260 177.677 0.583 RESID 237 (K): CA 57.780 57.780 58.061 -0.281 RESID 237 (K): CB 33.480 33.480 33.123 0.357 RESID 237 (K): H 7.820 7.820 8.050 -0.230 RESID 238 (G): N 107.260 107.260 106.859 0.401 RESID 238 (G): C 172.950 172.950 173.756 -0.806 RESID 238 (G): CA 46.010 46.010 45.435 0.575 RESID 238 (G): H 8.000 8.000 8.149 -0.149 RESID 239 (R): N 121.760 121.760 120.977 0.783 RESID 239 (R): HA 4.320 4.320 4.473 -0.153 RESID 239 (R): C 173.520 173.520 173.869 -0.349 RESID 239 (R): CA 55.630 55.630 55.391 0.239 RESID 239 (R): CB 31.420 31.420 31.834 -0.413 RESID 239 (R): H 7.410 7.410 7.809 -0.399 RESID 240 (V): N 126.490 126.490 127.508 -1.018 RESID 240 (V): HA 4.130 4.130 4.495 -0.365 RESID 240 (V): C 175.120 175.120 174.809 0.311 RESID 240 (V): CA 60.780 60.780 61.275 -0.495 RESID 240 (V): CB 33.570 33.570 33.140 0.430 RESID 240 (V): H 8.800 8.800 8.660 0.140 RESID 241 (T): N 115.050 115.050 118.470 -3.420 RESID 241 (T): HA 5.040 5.040 5.071 -0.031 RESID 241 (T): C 173.640 173.640 173.227 0.413 RESID 241 (T): CA 59.290 59.290 59.888 -0.598 RESID 241 (T): CB 72.630 72.630 71.638 0.992 RESID 241 (T): H 8.880 8.880 8.449 0.431 RESID 242 (L): N 118.610 118.610 124.334 -5.724 RESID 242 (L): HA 4.500 4.500 4.746 -0.246 RESID 242 (L): CA 53.800 53.800 53.492 0.308 RESID 242 (L): CB 43.920 43.920 44.010 -0.090 RESID 242 (L): H 8.760 8.760 8.754 0.006 RESID 243 (K): HA 3.740 3.740 3.871 -0.131 RESID 243 (K): CA 55.990 55.990 57.571 -1.581 RESID 243 (K): CB 29.030 29.030 30.220 -1.190 RESID 243 (K): H 11.730 11.730 9.330 2.400 RESID 244 (G): N 128.890 128.890 103.023 25.867 RESID 244 (G): C 173.220 173.220 174.314 -1.094 RESID 244 (G): CA 45.100 45.100 45.279 -0.179 RESID 244 (G): H 9.020 9.020 8.268 0.752 RESID 245 (K): N 123.000 123.000 121.965 1.035 RESID 245 (K): HA 4.700 4.700 4.777 -0.077 RESID 245 (K): CA 52.710 52.710 52.915 -0.205 RESID 245 (K): CB 32.510 32.510 33.319 -0.809 RESID 245 (K): H 7.670 7.670 7.678 -0.008 RESID 246 (P): HA 4.540 4.540 4.472 0.068 RESID 246 (P): CA 63.570 63.570 62.802 0.768 RESID 246 (P): CB 32.180 32.180 31.885 0.295 RESID 247 (I): N 119.200 119.200 117.974 1.226 RESID 247 (I): HA 4.580 4.580 4.607 -0.027 RESID 247 (I): C 173.710 173.710 173.922 -0.212 RESID 247 (I): CA 59.500 59.500 59.186 0.314 RESID 247 (I): CB 41.630 41.630 41.740 -0.110 RESID 247 (I): H 8.420 8.420 8.325 0.095 RESID 248 (R): N 117.120 117.120 118.901 -1.781 RESID 248 (R): HA 4.690 4.690 4.831 -0.141 RESID 248 (R): C 173.680 173.680 174.424 -0.744 RESID 248 (R): CA 54.840 54.840 54.718 0.122 RESID 248 (R): CB 34.000 34.000 33.739 0.261 RESID 248 (R): H 8.410 8.410 8.238 0.172 RESID 249 (L): N 125.160 125.160 125.206 -0.046 RESID 249 (L): HA 5.240 5.240 5.303 -0.063 RESID 249 (L): C 175.560 175.560 176.529 -0.969 RESID 249 (L): CA 53.990 53.990 54.034 -0.044 RESID 249 (L): CB 44.060 44.060 44.352 -0.292 RESID 249 (L): H 8.660 8.660 8.591 0.069 RESID 250 (T): N 116.470 116.470 117.524 -1.054 RESID 250 (T): HA 4.580 4.580 4.677 -0.097 RESID 250 (T): C 171.980 171.980 172.086 -0.106 RESID 250 (T): CA 59.370 59.370 60.644 -1.274 RESID 250 (T): CB 70.790 70.790 71.425 -0.635 RESID 250 (T): H 8.860 8.860 8.644 0.216 RESID 251 (V): N 117.290 117.290 114.860 2.430 RESID 251 (V): HA 4.550 4.550 4.490 0.060 RESID 251 (V): C 174.770 174.770 174.077 0.693 RESID 251 (V): CA 60.910 60.910 60.751 0.159 RESID 251 (V): CB 33.870 33.870 35.162 -1.292 RESID 251 (V): H 8.070 8.070 8.125 -0.055 RESID 252 (D): HA 4.300 4.300 4.690 -0.390 RESID 252 (D): CA 55.800 55.800 54.425 1.375 RESID 252 (D): CB 42.700 42.700 41.960 0.740 RESID 254 (S): HA 4.280 4.280 4.582 -0.302 RESID 254 (S): CA 57.590 57.590 57.739 -0.149 RESID 254 (S): CB 63.810 63.810 64.964 -1.154 RESID 255 (A): HA 4.000 4.000 4.148 -0.148 RESID 255 (A): CA 55.220 55.220 54.550 0.670 RESID 255 (A): CB 18.000 18.000 18.439 -0.439 RESID 256 (E): N 118.420 118.420 117.647 0.773 RESID 256 (E): HA 3.960 3.960 4.026 -0.066 RESID 256 (E): C 179.050 179.050 179.035 0.015 RESID 256 (E): CA 59.690 59.690 59.538 0.152 RESID 256 (E): CB 28.920 28.920 28.806 0.114 RESID 256 (E): H 8.770 8.770 8.783 -0.013 RESID 257 (T): N 119.340 119.340 116.361 2.979 RESID 257 (T): HA 3.900 3.900 4.020 -0.120 RESID 257 (T): C 175.990 175.990 176.647 -0.657 RESID 257 (T): CA 65.720 65.720 66.262 -0.542 RESID 257 (T): CB 67.970 67.970 68.269 -0.299 RESID 257 (T): H 7.980 7.980 7.642 0.338 RESID 258 (L): N 122.650 122.650 121.370 1.280 RESID 258 (L): HA 3.790 3.790 3.902 -0.112 RESID 258 (L): CA 58.310 58.310 58.157 0.153 RESID 258 (L): CB 41.480 41.480 41.250 0.230 RESID 258 (L): H 8.270 8.270 7.526 0.744 RESID 259 (Q): N 119.290 119.290 118.829 0.461 RESID 259 (Q): HA 3.920 3.920 3.887 0.033 RESID 259 (Q): C 177.610 177.610 178.234 -0.624 RESID 259 (Q): CA 58.590 58.590 59.095 -0.505 RESID 259 (Q): CB 27.590 27.590 28.667 -1.077 RESID 259 (Q): H 8.080 8.080 7.849 0.231 RESID 260 (A): N 122.190 122.190 122.234 -0.044 RESID 260 (A): HA 3.960 3.960 4.010 -0.050 RESID 260 (A): C 180.380 180.380 179.895 0.485 RESID 260 (A): CA 54.920 54.920 55.076 -0.156 RESID 260 (A): CB 18.150 18.150 18.317 -0.167 RESID 260 (A): H 7.850 7.850 7.851 -0.001 RESID 261 (R): N 116.960 116.960 117.917 -0.957 RESID 261 (R): HA 3.840 3.840 4.170 -0.331 RESID 261 (R): C 179.040 179.040 178.496 0.544 RESID 261 (R): CA 60.420 60.420 58.708 1.712 RESID 261 (R): CB 29.720 29.720 29.842 -0.122 RESID 261 (R): H 8.160 8.160 7.836 0.324 RESID 262 (R): N 120.630 120.630 116.935 3.695 RESID 262 (R): HA 3.950 3.950 4.189 -0.239 RESID 262 (R): C 179.880 179.880 179.047 0.833 RESID 262 (R): CA 59.210 59.210 57.998 1.212 RESID 262 (R): CB 29.950 29.950 29.912 0.038 RESID 262 (R): H 7.950 7.950 7.782 0.168 RESID 263 (E): N 119.350 119.350 120.965 -1.615 RESID 263 (E): HA 3.920 3.920 4.048 -0.128 RESID 263 (E): C 178.200 178.200 178.174 0.026 RESID 263 (E): CA 58.360 58.360 58.839 -0.479 RESID 263 (E): CB 29.510 29.510 29.402 0.107 RESID 263 (E): H 8.030 8.030 7.824 0.206 RESID 264 (W): N 115.540 115.540 119.132 -3.592 RESID 264 (W): HA 4.890 4.890 4.653 0.237 RESID 264 (W): C 177.050 177.050 177.808 -0.758 RESID 264 (W): CA 57.260 57.260 57.612 -0.352 RESID 264 (W): CB 31.870 31.870 29.407 2.463 RESID 264 (W): H 7.450 7.450 7.860 -0.410 RESID 265 (G): N 107.210 107.210 108.477 -1.267 RESID 265 (G): C 172.760 172.760 173.336 -0.576 RESID 265 (G): CA 49.140 49.140 48.037 1.103 RESID 265 (G): H 7.900 7.900 8.030 -0.130 RESID 266 (P): HA 4.260 4.260 4.216 0.044 RESID 266 (P): CA 65.730 65.730 65.907 -0.177 RESID 266 (P): CB 32.060 32.060 31.351 0.709 RESID 267 (I): N 117.340 117.340 117.312 0.028 RESID 267 (I): HA 3.380 3.380 3.669 -0.289 RESID 267 (I): C 176.360 176.360 177.936 -1.576 RESID 267 (I): CA 65.110 65.110 65.093 0.017 RESID 267 (I): CB 38.850 38.850 37.979 0.871 RESID 267 (I): H 7.610 7.610 7.728 -0.118 RESID 268 (F): N 120.580 120.580 120.242 0.338 RESID 268 (F): HA 3.420 3.420 3.960 -0.540 RESID 268 (F): C 176.540 176.540 177.160 -0.620 RESID 268 (F): CA 62.420 62.420 62.602 -0.182 RESID 268 (F): CB 39.860 39.860 39.207 0.653 RESID 268 (F): H 8.980 8.980 8.212 0.768 RESID 269 (N): N 115.760 115.760 117.956 -2.196 RESID 269 (N): HA 4.300 4.300 4.461 -0.161 RESID 269 (N): C 177.910 177.910 177.872 0.038 RESID 269 (N): CA 56.450 56.450 56.628 -0.178 RESID 269 (N): CB 37.830 37.830 38.046 -0.216 RESID 269 (N): H 8.610 8.610 8.076 0.534 RESID 270 (I): N 121.250 121.250 120.665 0.585 RESID 270 (I): HA 3.700 3.700 3.569 0.131 RESID 270 (I): C 177.420 177.420 177.616 -0.196 RESID 270 (I): CA 64.800 64.800 65.476 -0.676 RESID 270 (I): CB 38.770 38.770 37.690 1.080 RESID 270 (I): H 7.270 7.270 7.783 -0.513 RESID 271 (L): N 116.960 116.960 119.448 -2.488 RESID 271 (L): HA 3.600 3.600 3.429 0.171 RESID 271 (L): C 178.810 178.810 178.563 0.247 RESID 271 (L): CA 57.030 57.030 57.994 -0.964 RESID 271 (L): CB 41.110 41.110 41.007 0.103 RESID 271 (L): H 7.720 7.720 7.692 0.028 RESID 272 (K): N 120.260 120.260 119.707 0.553 RESID 272 (K): HA 3.730 3.730 3.772 -0.042 RESID 272 (K): C 180.550 180.550 179.274 1.276 RESID 272 (K): CA 58.460 58.460 59.695 -1.235 RESID 272 (K): CB 32.090 32.090 32.053 0.037 RESID 272 (K): H 8.610 8.610 7.592 1.018 RESID 273 (E): N 120.800 120.800 119.583 1.217 RESID 273 (E): HA 3.980 3.980 4.098 -0.118 RESID 273 (E): C 177.290 177.290 178.611 -1.321 RESID 273 (E): CA 58.640 58.640 58.785 -0.145 RESID 273 (E): CB 29.340 29.340 29.394 -0.054 RESID 273 (E): H 7.810 7.810 7.751 0.059 RESID 274 (K): N 114.830 114.830 116.430 -1.600 RESID 274 (K): HA 4.330 4.330 4.447 -0.117 RESID 274 (K): C 174.790 174.790 175.695 -0.905 RESID 274 (K): CA 53.880 53.880 55.269 -1.389 RESID 274 (K): CB 30.630 30.630 31.798 -1.168 RESID 274 (K): H 7.330 7.330 7.573 -0.243 RESID 275 (N): N 111.200 111.200 114.653 -3.453 RESID 275 (N): HA 4.670 4.670 4.408 0.262 RESID 275 (N): C 175.200 175.200 175.225 -0.025 RESID 275 (N): CA 54.950 54.950 54.392 0.558 RESID 275 (N): CB 36.180 36.180 36.683 -0.503 RESID 275 (N): H 7.540 7.540 8.073 -0.533 RESID 276 (F): N 114.500 114.500 115.752 -1.252 RESID 276 (F): HA 4.380 4.380 4.538 -0.158 RESID 276 (F): C 173.570 173.570 176.088 -2.518 RESID 276 (F): CA 59.210 59.210 59.077 0.133 RESID 276 (F): CB 39.000 39.000 39.885 -0.885 RESID 276 (F): H 8.180 8.180 8.243 -0.063 RESID 277 (Q): N 112.830 112.830 114.594 -1.764 RESID 277 (Q): HA 3.840 3.840 4.037 -0.197 RESID 277 (Q): C 171.830 171.830 173.354 -1.524 RESID 277 (Q): CA 55.610 55.610 55.478 0.132 RESID 277 (Q): CB 26.720 26.720 26.816 -0.096 RESID 277 (Q): H 8.530 8.530 8.399 0.131 RESID 278 (P): HA 5.360 5.360 4.637 0.723 RESID 278 (P): CA 61.730 61.730 62.641 -0.911 RESID 278 (P): CB 33.230 33.230 32.202 1.028 RESID 279 (R): N 118.070 118.070 121.708 -3.638 RESID 279 (R): HA 4.640 4.640 5.115 -0.475 RESID 279 (R): C 174.520 174.520 174.913 -0.393 RESID 279 (R): CA 55.320 55.320 54.248 1.072 RESID 279 (R): CB 34.640 34.640 34.685 -0.046 RESID 279 (R): H 8.750 8.750 8.817 -0.067 RESID 280 (I): N 123.850 123.850 122.454 1.396 RESID 280 (I): HA 4.950 4.950 5.061 -0.111 RESID 280 (I): C 175.550 175.550 176.506 -0.956 RESID 280 (I): CA 58.940 58.940 58.833 0.107 RESID 280 (I): CB 38.190 38.190 39.154 -0.964 RESID 280 (I): H 8.650 8.650 8.494 0.156 RESID 281 (S): N 122.920 122.920 120.534 2.386 RESID 281 (S): HA 4.720 4.720 4.901 -0.181 RESID 281 (S): C 172.570 172.570 173.141 -0.571 RESID 281 (S): CA 56.560 56.560 56.575 -0.014 RESID 281 (S): CB 65.420 65.420 66.366 -0.946 RESID 281 (S): H 9.020 9.020 8.494 0.526 RESID 282 (Y): N 122.550 122.550 123.750 -1.200 RESID 282 (Y): HA 4.400 4.400 4.417 -0.017 RESID 282 (Y): CA 56.580 56.580 57.666 -1.086 RESID 282 (Y): CB 38.910 38.910 38.839 0.071 RESID 282 (Y): H 8.570 8.570 8.890 -0.320 RESID 283 (P): HA 3.340 3.340 3.001 0.339 RESID 283 (P): CA 64.280 64.280 64.460 -0.180 RESID 283 (P): CB 32.320 32.320 31.636 0.684 RESID 284 (A): N 124.960 124.960 116.637 8.323 RESID 284 (A): HA 4.180 4.180 4.416 -0.236 RESID 284 (A): C 175.250 175.250 175.390 -0.140 RESID 284 (A): CA 51.420 51.420 51.161 0.259 RESID 284 (A): CB 19.180 19.180 18.817 0.363 RESID 284 (A): H 8.100 8.100 7.728 0.372 RESID 285 (K): N 121.790 121.790 119.465 2.325 RESID 285 (K): HA 4.690 4.690 4.285 0.405 RESID 285 (K): C 175.310 175.310 174.796 0.514 RESID 285 (K): CA 55.780 55.780 55.850 -0.070 RESID 285 (K): CB 34.010 34.010 34.297 -0.287 RESID 285 (K): H 8.730 8.730 7.819 0.911 RESID 286 (L): N 126.910 126.910 125.111 1.799 RESID 286 (L): HA 4.580 4.580 4.535 0.045 RESID 286 (L): C 174.700 174.700 174.416 0.284 RESID 286 (L): CA 53.480 53.480 53.381 0.099 RESID 286 (L): CB 42.570 42.570 44.394 -1.824 RESID 286 (L): H 8.050 8.050 8.028 0.022 RESID 287 (S): N 120.460 120.460 120.643 -0.183 RESID 287 (S): HA 5.560 5.560 5.118 0.442 RESID 287 (S): C 173.680 173.680 172.921 0.759 RESID 287 (S): CA 55.410 55.410 56.214 -0.804 RESID 287 (S): CB 67.210 67.210 65.572 1.638 RESID 287 (S): H 9.060 9.060 8.455 0.605 RESID 288 (F): N 111.780 111.780 117.038 -5.258 RESID 288 (F): HA 4.530 4.530 5.171 -0.641 RESID 288 (F): C 171.680 171.680 172.981 -1.301 RESID 288 (F): CA 56.800 56.800 56.320 0.480 RESID 288 (F): CB 38.220 38.220 41.317 -3.097 RESID 288 (F): H 7.750 7.750 7.843 -0.093 RESID 289 (I): N 119.320 119.320 120.398 -1.078 RESID 289 (I): HA 4.360 4.360 4.670 -0.310 RESID 289 (I): C 175.550 175.550 174.833 0.717 RESID 289 (I): CA 60.320 60.320 60.835 -0.515 RESID 289 (I): CB 38.140 38.140 39.214 -1.074 RESID 289 (I): H 8.550 8.550 8.200 0.350 RESID 290 (S): N 121.440 121.440 120.836 0.604 RESID 290 (S): HA 4.760 4.760 4.734 0.026 RESID 290 (S): C 174.610 174.610 174.562 0.048 RESID 290 (S): CA 57.140 57.140 56.132 1.008 RESID 290 (S): CB 64.890 64.890 65.474 -0.584 RESID 290 (S): H 8.730 8.730 8.586 0.144 RESID 291 (E): N 126.070 126.070 126.444 -0.374 RESID 291 (E): HA 3.790 3.790 4.034 -0.244 RESID 291 (E): C 176.830 176.830 175.949 0.881 RESID 291 (E): CA 57.190 57.190 57.293 -0.103 RESID 291 (E): CB 26.810 26.810 28.999 -2.189 RESID 291 (E): H 9.370 9.370 9.321 0.049 RESID 292 (G): N 128.350 128.350 103.866 24.484 RESID 292 (G): CA 45.340 45.340 44.910 0.430 RESID 292 (G): H 8.380 8.380 8.162 0.218 RESID 293 (E): N 119.970 119.970 120.605 -0.635 RESID 293 (E): HA 4.580 4.580 4.675 -0.095 RESID 293 (E): C 173.900 173.900 175.296 -1.396 RESID 293 (E): CA 53.980 53.980 54.547 -0.567 RESID 293 (E): CB 33.360 33.360 32.572 0.788 RESID 293 (E): H 7.670 7.670 8.118 -0.448 RESID 294 (I): N 122.950 122.950 121.972 0.978 RESID 294 (I): HA 3.830 3.830 4.342 -0.512 RESID 294 (I): C 174.750 174.750 176.131 -1.381 RESID 294 (I): CA 61.490 61.490 61.115 0.375 RESID 294 (I): CB 37.700 37.700 38.632 -0.932 RESID 294 (I): H 8.330 8.330 8.497 -0.167 RESID 295 (K): N 127.810 127.810 126.769 1.041 RESID 295 (K): HA 4.090 4.090 4.513 -0.423 RESID 295 (K): C 173.440 173.440 174.054 -0.614 RESID 295 (K): CA 52.560 52.560 54.238 -1.678 RESID 295 (K): CB 34.220 34.220 35.337 -1.117 RESID 295 (K): H 8.050 8.050 7.975 0.075 RESID 296 (Y): N 116.060 116.060 119.498 -3.438 RESID 296 (Y): HA 4.570 4.570 4.764 -0.194 RESID 296 (Y): C 175.320 175.320 175.163 0.157 RESID 296 (Y): CA 56.590 56.590 56.688 -0.097 RESID 296 (Y): CB 41.950 41.950 41.353 0.597 RESID 296 (Y): H 7.500 7.500 8.006 -0.506 RESID 297 (F): N 117.800 117.800 119.622 -1.822 RESID 297 (F): HA 4.600 4.600 4.847 -0.247 RESID 297 (F): C 175.140 175.140 175.062 0.078 RESID 297 (F): CA 57.200 57.200 56.970 0.230 RESID 297 (F): CB 41.890 41.890 41.849 0.041 RESID 297 (F): H 9.210 9.210 8.615 0.595 RESID 298 (I): N 120.690 120.690 120.878 -0.188 RESID 298 (I): HA 4.230 4.230 4.174 0.056 RESID 298 (I): C 174.580 174.580 175.752 -1.172 RESID 298 (I): CA 62.530 62.530 63.131 -0.601 RESID 298 (I): CB 38.650 38.650 39.121 -0.471 RESID 298 (I): H 8.070 8.070 8.319 -0.249 RESID 299 (D): N 114.350 114.350 118.861 -4.511 RESID 299 (D): HA 4.580 4.580 5.048 -0.468 RESID 299 (D): C 175.880 175.880 176.943 -1.063 RESID 299 (D): CA 52.640 52.640 52.514 0.126 RESID 299 (D): CB 42.550 42.550 43.428 -0.878 RESID 299 (D): H 7.600 7.600 7.869 -0.269 RESID 300 (K): N 118.010 118.010 122.814 -4.804 RESID 300 (K): HA 3.800 3.800 3.952 -0.152 RESID 300 (K): C 178.380 178.380 178.548 -0.168 RESID 300 (K): CA 60.200 60.200 60.068 0.132 RESID 300 (K): CB 32.770 32.770 32.235 0.535 RESID 300 (K): H 8.440 8.440 8.740 -0.300 RESID 301 (Q): N 121.140 121.140 118.297 2.843 RESID 301 (Q): HA 3.750 3.750 3.994 -0.244 RESID 301 (Q): C 177.530 177.530 178.215 -0.685 RESID 301 (Q): CA 59.010 59.010 59.199 -0.189 RESID 301 (Q): CB 27.190 27.190 28.358 -1.168 RESID 301 (Q): H 8.310 8.310 8.745 -0.435 RESID 302 (M): N 118.760 118.760 118.103 0.657 RESID 302 (M): HA 4.360 4.360 4.260 0.100 RESID 302 (M): C 179.810 179.810 178.396 1.414 RESID 302 (M): CA 59.070 59.070 59.203 -0.133 RESID 302 (M): CB 33.320 33.320 32.440 0.880 RESID 302 (M): H 8.570 8.570 7.749 0.821 RESID 303 (L): N 120.450 120.450 120.000 0.450 RESID 303 (L): HA 4.020 4.020 3.474 0.546 RESID 303 (L): CA 57.170 57.170 57.846 -0.676 RESID 303 (L): CB 41.060 41.060 41.329 -0.269 RESID 303 (L): H 7.450 7.450 7.349 0.101 RESID 304 (R): N 121.480 121.480 119.595 1.885 RESID 304 (R): HA 3.770 3.770 3.867 -0.097 RESID 304 (R): C 178.660 178.660 178.220 0.440 RESID 304 (R): CA 60.550 60.550 60.255 0.295 RESID 304 (R): CB 30.120 30.120 29.994 0.126 RESID 304 (R): H 8.800 8.800 7.888 0.912 RESID 305 (D): N 118.130 118.130 118.900 -0.770 RESID 305 (D): HA 4.280 4.280 4.427 -0.147 RESID 305 (D): C 178.250 178.250 177.977 0.273 RESID 305 (D): CA 57.360 57.360 57.459 -0.099 RESID 305 (D): CB 40.250 40.250 40.570 -0.320 RESID 305 (D): H 8.250 8.250 7.879 0.371 RESID 306 (F): N 121.250 121.250 119.143 2.107 RESID 306 (F): HA 4.330 4.330 4.441 -0.111 RESID 306 (F): CA 60.980 60.980 60.563 0.416 RESID 306 (F): CB 41.100 41.100 40.243 0.857 RESID 306 (F): H 7.680 7.680 7.829 -0.149 RESID 307 (V): N 110.960 110.960 117.090 -6.130 RESID 307 (V): HA 3.750 3.750 3.550 0.200 RESID 307 (V): C 176.940 176.940 177.873 -0.933 RESID 307 (V): CA 63.940 63.940 65.963 -2.023 RESID 307 (V): CB 31.170 31.170 30.504 0.666 RESID 307 (V): H 8.370 8.370 8.377 -0.007 RESID 308 (T): N 114.140 114.140 114.124 0.016 RESID 308 (T): HA 3.670 3.670 4.062 -0.392 RESID 308 (T): C 175.240 175.240 175.994 -0.754 RESID 308 (T): CA 66.450 66.450 65.133 1.317 RESID 308 (T): CB 69.140 69.140 68.270 0.870 RESID 308 (T): H 7.520 7.520 7.950 -0.430 RESID 309 (T): N 106.190 106.190 110.584 -4.394 RESID 309 (T): HA 4.380 4.380 4.429 -0.049 RESID 309 (T): CA 60.830 60.830 61.405 -0.575 RESID 309 (T): CB 68.580 68.580 69.717 -1.137 RESID 309 (T): H 6.740 6.740 7.563 -0.823 RESID 310 (R): N 123.090 123.090 122.242 0.848 RESID 310 (R): HA 4.730 4.730 4.776 -0.046 RESID 310 (R): C 173.670 173.670 174.169 -0.499 RESID 310 (R): CA 53.070 53.070 53.643 -0.573 RESID 310 (R): CB 31.480 31.480 31.295 0.185 RESID 310 (R): H 7.290 7.290 7.968 -0.678 RESID 311 (P): HA 4.010 4.010 4.188 -0.178 RESID 311 (P): CA 65.900 65.900 65.736 0.165 RESID 311 (P): CB 32.260 32.260 31.760 0.500 RESID 312 (A): HA 3.950 3.950 4.458 -0.508 RESID 312 (A): CA 55.080 55.080 54.821 0.260 RESID 312 (A): CB 17.890 17.890 18.373 -0.483 RESID 313 (L): N 119.020 119.020 119.613 -0.593 RESID 313 (L): HA 3.960 3.960 4.034 -0.074 RESID 313 (L): C 178.170 178.170 178.237 -0.067 RESID 313 (L): CA 56.670 56.670 57.610 -0.940 RESID 313 (L): CB 42.860 42.860 41.902 0.958 RESID 313 (L): H 7.290 7.290 7.951 -0.661 RESID 314 (K): N 120.940 120.940 120.134 0.806 RESID 314 (K): HA 3.350 3.350 3.803 -0.453 RESID 314 (K): C 177.990 177.990 178.573 -0.583 RESID 314 (K): CA 60.450 60.450 60.185 0.265 RESID 314 (K): CB 31.270 31.270 32.418 -1.148 RESID 314 (K): H 8.420 8.420 7.701 0.719 RESID 315 (E): N 115.500 115.500 118.239 -2.739 RESID 315 (E): HA 3.880 3.880 4.001 -0.121 RESID 315 (E): C 178.490 178.490 178.989 -0.499 RESID 315 (E): CA 58.770 58.770 58.915 -0.145 RESID 315 (E): CB 29.200 29.200 29.206 -0.006 RESID 315 (E): H 7.770 7.770 7.904 -0.134 RESID 316 (L): N 116.930 116.930 120.642 -3.712 RESID 316 (L): HA 4.060 4.060 4.004 0.056 RESID 316 (L): C 179.160 179.160 178.511 0.649 RESID 316 (L): CA 56.930 56.930 57.593 -0.662 RESID 316 (L): CB 43.100 43.100 42.333 0.767 RESID 316 (L): H 7.140 7.140 7.389 -0.249 RESID 317 (L): N 113.750 113.750 116.493 -2.743 RESID 317 (L): HA 4.330 4.330 4.154 0.176 RESID 317 (L): C 176.930 176.930 178.092 -1.162 RESID 317 (L): CA 54.360 54.360 55.687 -1.327 RESID 317 (L): CB 43.060 43.060 41.578 1.482 RESID 317 (L): H 7.600 7.600 7.867 -0.267 RESID 318 (K): N 119.880 119.880 121.038 -1.158 RESID 318 (K): HA 3.790 3.790 3.738 0.052 RESID 318 (K): C 177.570 177.570 177.991 -0.421 RESID 318 (K): CA 60.640 60.640 60.671 -0.031 RESID 318 (K): CB 31.770 31.770 32.259 -0.489 RESID 318 (K): H 7.750 7.750 8.280 -0.530 RESID 319 (E): N 118.990 118.990 116.885 2.105 RESID 319 (E): HA 4.110 4.110 4.094 0.016 RESID 319 (E): C 179.240 179.240 178.196 1.044 RESID 319 (E): CA 58.860 58.860 58.456 0.404 RESID 319 (E): CB 28.880 28.880 29.383 -0.503 RESID 319 (E): H 8.110 8.110 8.551 -0.441 RESID 320 (A): N 122.960 122.960 121.748 1.212 RESID 320 (A): HA 4.080 4.080 4.160 -0.080 RESID 320 (A): C 178.910 178.910 179.340 -0.430 RESID 320 (A): CA 53.900 53.900 54.305 -0.405 RESID 320 (A): CB 18.470 18.470 18.747 -0.277 RESID 320 (A): H 8.080 8.080 7.561 0.519 RESID 321 (L): N 115.230 115.230 116.082 -0.852 RESID 321 (L): HA 4.220 4.220 4.091 0.129 RESID 321 (L): C 175.960 175.960 176.309 -0.349 RESID 321 (L): CA 54.110 54.110 55.026 -0.916 RESID 321 (L): CB 42.890 42.890 42.334 0.555 RESID 321 (L): H 7.950 7.950 7.843 0.107 RESID 322 (N): N 118.980 118.980 115.640 3.340 RESID 322 (N): HA 4.450 4.450 4.415 0.035 RESID 322 (N): CA 53.940 53.940 54.027 -0.087 RESID 322 (N): CB 37.720 37.720 37.234 0.486 RESID 322 (N): H 7.790 7.790 7.449 0.341 RESID 323 (M): CA 56.300 56.300 55.580 0.720 RESID 323 (M): CB 32.660 32.660 32.026 0.634 RESID 324 (E): N 120.680 120.680 120.573 0.107 RESID 324 (E): HA 4.110 4.110 4.371 -0.261 RESID 324 (E): CA 56.550 56.550 55.813 0.737 RESID 324 (E): CB 29.550 29.550 28.633 0.917 RESID 324 (E): H 8.420 8.420 8.520 -0.100 RESID 325 (R): CA 55.770 55.770 57.656 -1.886 RESID 325 (R): CB 30.930 30.930 30.283 0.647 RESID 326 (N): N 124.770 124.770 117.567 7.203 RESID 326 (N): CA 54.590 54.590 53.475 1.115 RESID 326 (N): H 7.990 7.990 8.441 -0.451 RESID 327 (N): HA 4.580 4.580 4.685 -0.105 RESID 327 (N): CA 53.390 53.390 53.356 0.034 RESID 327 (N): CB 38.720 38.720 38.730 -0.010 RESID 328 (R): N 125.770 125.770 123.360 2.410 RESID 328 (R): HA 4.010 4.010 4.049 -0.039 RESID 328 (R): CA 57.290 57.290 58.387 -1.097 RESID 328 (R): CB 31.260 31.260 29.156 2.104 RESID 328 (R): H 7.780 7.780 8.540 -0.760 N HA C CA CB H RESID 157 (N): ----- -0.666 0.719 0.040 -2.075 ----- RESID 158 (L): -4.121 -0.180 ----- 0.808 -2.420 -0.444 RESID 159 (R): ----- 0.568 -0.202 -0.915 1.446 ----- RESID 160 (L): -4.520 0.265 2.077 -1.154 -1.607 0.961 RESID 161 (I): 1.518 -0.298 0.259 0.959 0.739 0.749 RESID 162 (G): 1.888 ----- 0.834 -0.237 ----- 0.229 RESID 163 (V): 4.228 -0.504 ----- 1.069 -1.528 0.869 RESID 164 (P): ----- -0.299 ----- 0.840 0.056 ----- RESID 165 (E): 3.548 -0.203 -0.615 0.220 -0.972 0.231 RESID 166 (S): -0.127 -0.161 ----- -0.020 -0.105 -0.147 RESID 167 (D): ----- -0.247 ----- -0.496 -0.455 ----- RESID 168 (V): 0.924 -0.259 -0.127 -0.026 -0.098 0.327 RESID 169 (E): 2.159 -0.242 -1.261 0.133 0.967 0.233 RESID 170 (N): -0.960 -0.050 ----- -0.742 -1.252 -0.727 RESID 171 (G): ----- ----- ----- 0.232 ----- ----- RESID 172 (T): -0.563 0.003 -0.872 -1.031 0.383 0.058 RESID 173 (K): -0.142 -0.120 0.319 -1.036 0.045 0.124 RESID 174 (L): 1.375 -0.067 -0.783 0.158 0.620 0.274 RESID 175 (E): 1.237 -0.215 -0.311 0.509 -0.313 0.441 RESID 176 (N): 0.072 -0.107 -0.620 -0.458 -0.666 0.080 RESID 177 (T): 0.903 -0.146 -0.828 0.159 -0.921 0.197 RESID 178 (L): 0.244 -0.071 ----- -0.700 -1.205 0.161 RESID 179 (Q): -0.328 0.037 0.299 -0.409 -1.321 0.119 RESID 180 (D): 1.213 -0.059 0.548 -0.008 -0.870 0.442 RESID 181 (I): 0.754 -0.260 0.898 0.385 0.208 0.455 RESID 182 (I): 2.923 -0.041 -1.009 0.616 0.069 0.747 RESID 183 (Q): 0.071 -0.299 -1.094 0.047 -0.422 0.696 RESID 184 (E): -2.541 -0.148 -1.675 -0.888 0.015 0.069 RESID 185 (N): -2.810 -0.184 -1.179 0.921 1.762 -0.488 RESID 186 (F): -1.846 0.439 ----- -1.219 0.956 0.410 RESID 187 (P): ----- -0.078 ----- -0.638 -0.531 ----- RESID 188 (N): ----- -0.059 ----- -0.251 -0.332 ----- RESID 189 (L): 1.009 -0.303 -0.725 -0.773 -0.086 0.091 RESID 190 (A): -0.981 0.033 -0.430 -1.121 0.399 -0.013 RESID 191 (R): -2.295 0.044 -1.707 -1.124 -0.116 -0.342 RESID 192 (Q): -0.796 -0.002 -1.054 -0.903 0.087 0.034 RESID 193 (A): 0.939 0.163 ----- -0.261 2.308 0.027 RESID 194 (N): ----- -0.253 ----- 0.482 -1.230 ----- RESID 195 (V): -1.093 -0.365 -0.571 0.651 -0.249 0.532 RESID 196 (Q): -3.611 -0.209 0.782 0.272 0.720 -0.560 RESID 197 (I): -1.285 -0.179 -0.531 0.113 0.406 0.096 RESID 198 (Q): -0.769 -0.084 -0.246 -0.444 -0.462 0.394 RESID 199 (E): 0.376 -0.158 -0.933 -0.709 0.434 0.001 RESID 200 (I): -1.751 0.226 -2.135 -0.610 -0.129 -0.169 RESID 201 (Q): -2.843 -0.200 0.831 0.230 -1.588 -0.015 RESID 202 (R): -1.261 0.305 -0.061 -0.235 -0.609 0.297 RESID 203 (T): -4.279 -0.348 ----- -1.954 -0.172 -0.373 RESID 204 (P): ----- 0.159 ----- 0.330 1.730 ----- RESID 205 (Q): ----- -0.055 ----- -2.069 0.399 ----- RESID 206 (R): 0.670 -0.006 ----- -1.452 0.774 -0.759 RESID 207 (Y): ----- -0.230 ----- 0.169 1.078 ----- RESID 210 (R): ----- ----- ----- 1.139 -0.364 ----- RESID 211 (R): ----- ----- ----- -0.339 0.018 ----- RESID 212 (A): ----- -0.061 ----- -0.233 0.649 ----- RESID 213 (T): -1.881 0.069 ----- -0.913 0.378 -0.362 RESID 214 (P): ----- -0.064 ----- -0.117 0.041 ----- RESID 215 (R): 1.223 -0.177 2.032 0.297 0.074 0.517 RESID 216 (H): 5.091 -0.043 ----- -0.138 -0.012 1.039 RESID 217 (I): -1.388 0.024 ----- -1.133 1.565 -0.042 RESID 218 (I): -2.413 0.076 0.108 0.354 0.717 0.562 RESID 219 (V): -1.427 -0.106 -1.415 -0.878 0.622 0.099 RESID 220 (R): 0.869 -0.321 0.462 -0.103 0.608 0.018 RESID 221 (F): 2.610 0.049 -0.959 -0.010 0.116 0.759 RESID 222 (T): -2.328 -0.322 -0.332 0.375 -0.990 -0.186 RESID 223 (K): -3.885 0.142 ----- -1.148 0.901 -0.140 RESID 224 (V): ----- 0.150 ----- -0.426 -0.298 ----- RESID 225 (E): 0.553 0.161 -0.028 -0.286 -0.369 0.828 RESID 226 (M): -1.134 -0.167 -0.640 -0.412 -0.814 0.113 RESID 227 (K): 0.196 0.090 -0.984 -0.128 -0.786 -0.534 RESID 228 (E): -2.307 -0.126 0.800 -0.523 -0.566 -0.077 RESID 229 (K): -0.532 -0.138 0.835 0.525 0.358 0.340 RESID 230 (M): -0.463 -0.201 -1.086 -0.257 -0.746 0.270 RESID 231 (L): -0.792 -0.035 0.243 -0.278 0.024 0.104 RESID 232 (R): 1.197 -0.097 -0.335 0.823 0.463 0.250 RESID 233 (A): 0.133 -0.076 0.932 -0.196 -0.597 -0.162 RESID 234 (A): -0.231 -0.380 0.170 0.140 0.619 0.267 RESID 235 (R): 1.846 0.023 -0.395 -0.331 -0.602 0.283 RESID 236 (E): 0.130 -0.224 -0.575 0.188 0.073 0.258 RESID 237 (K): 0.245 0.158 0.583 -0.281 0.357 -0.230 RESID 238 (G): 0.401 ----- -0.806 0.575 ----- -0.149 RESID 239 (R): 0.783 -0.153 -0.349 0.239 -0.413 -0.399 RESID 240 (V): -1.018 -0.365 0.311 -0.495 0.430 0.140 RESID 241 (T): -3.420 -0.031 0.413 -0.598 0.992 0.431 RESID 242 (L): -5.724 -0.246 ----- 0.308 -0.090 0.006 RESID 243 (K): ----- -0.131 ----- -1.581 -1.190 2.400 RESID 244 (G): 25.867 ----- -1.094 -0.179 ----- 0.752 RESID 245 (K): 1.035 -0.077 ----- -0.205 -0.809 -0.008 RESID 246 (P): ----- 0.068 ----- 0.768 0.295 ----- RESID 247 (I): 1.226 -0.027 -0.212 0.314 -0.110 0.095 RESID 248 (R): -1.781 -0.141 -0.744 0.122 0.261 0.172 RESID 249 (L): -0.046 -0.063 -0.969 -0.044 -0.292 0.069 RESID 250 (T): -1.054 -0.097 -0.106 -1.274 -0.635 0.216 RESID 251 (V): 2.430 0.060 0.693 0.159 -1.292 -0.055 RESID 252 (D): ----- -0.390 ----- 1.375 0.740 ----- RESID 254 (S): ----- -0.302 ----- -0.149 -1.154 ----- RESID 255 (A): ----- -0.148 ----- 0.670 -0.439 ----- RESID 256 (E): 0.773 -0.066 0.015 0.152 0.114 -0.013 RESID 257 (T): 2.979 -0.120 -0.657 -0.542 -0.299 0.338 RESID 258 (L): 1.280 -0.112 ----- 0.153 0.230 0.744 RESID 259 (Q): 0.461 0.033 -0.624 -0.505 -1.077 0.231 RESID 260 (A): -0.044 -0.050 0.485 -0.156 -0.167 -0.001 RESID 261 (R): -0.957 -0.331 0.544 1.712 -0.122 0.324 RESID 262 (R): 3.695 -0.239 0.833 1.212 0.038 0.168 RESID 263 (E): -1.615 -0.128 0.026 -0.479 0.107 0.206 RESID 264 (W): -3.592 0.237 -0.758 -0.352 2.463 -0.410 RESID 265 (G): -1.267 ----- -0.576 1.103 ----- -0.130 RESID 266 (P): ----- 0.044 ----- -0.177 0.709 ----- RESID 267 (I): 0.028 -0.289 -1.576 0.017 0.871 -0.118 RESID 268 (F): 0.338 -0.540 -0.620 -0.182 0.653 0.768 RESID 269 (N): -2.196 -0.161 0.038 -0.178 -0.216 0.534 RESID 270 (I): 0.585 0.131 -0.196 -0.676 1.080 -0.513 RESID 271 (L): -2.488 0.171 0.247 -0.964 0.103 0.028 RESID 272 (K): 0.553 -0.042 1.276 -1.235 0.037 1.018 RESID 273 (E): 1.217 -0.118 -1.321 -0.145 -0.054 0.059 RESID 274 (K): -1.600 -0.117 -0.905 -1.389 -1.168 -0.243 RESID 275 (N): -3.453 0.262 -0.025 0.558 -0.503 -0.533 RESID 276 (F): -1.252 -0.158 -2.518 0.133 -0.885 -0.063 RESID 277 (Q): -1.764 -0.197 -1.524 0.132 -0.096 0.131 RESID 278 (P): ----- 0.723 ----- -0.911 1.028 ----- RESID 279 (R): -3.638 -0.475 -0.393 1.072 -0.046 -0.067 RESID 280 (I): 1.396 -0.111 -0.956 0.107 -0.964 0.156 RESID 281 (S): 2.386 -0.181 -0.571 -0.014 -0.946 0.526 RESID 282 (Y): -1.200 -0.017 ----- -1.086 0.071 -0.320 RESID 283 (P): ----- 0.339 ----- -0.180 0.684 ----- RESID 284 (A): 8.323 -0.236 -0.140 0.259 0.363 0.372 RESID 285 (K): 2.325 0.405 0.514 -0.070 -0.287 0.911 RESID 286 (L): 1.799 0.045 0.284 0.099 -1.824 0.022 RESID 287 (S): -0.183 0.442 0.759 -0.804 1.638 0.605 RESID 288 (F): -5.258 -0.641 -1.301 0.480 -3.097 -0.093 RESID 289 (I): -1.078 -0.310 0.717 -0.515 -1.074 0.350 RESID 290 (S): 0.604 0.026 0.048 1.008 -0.584 0.144 RESID 291 (E): -0.374 -0.244 0.881 -0.103 -2.189 0.049 RESID 292 (G): 24.484 ----- ----- 0.430 ----- 0.218 RESID 293 (E): -0.635 -0.095 -1.396 -0.567 0.788 -0.448 RESID 294 (I): 0.978 -0.512 -1.381 0.375 -0.932 -0.167 RESID 295 (K): 1.041 -0.423 -0.614 -1.678 -1.117 0.075 RESID 296 (Y): -3.438 -0.194 0.157 -0.097 0.597 -0.506 RESID 297 (F): -1.822 -0.247 0.078 0.230 0.041 0.595 RESID 298 (I): -0.188 0.056 -1.172 -0.601 -0.471 -0.249 RESID 299 (D): -4.511 -0.468 -1.063 0.126 -0.878 -0.269 RESID 300 (K): -4.804 -0.152 -0.168 0.132 0.535 -0.300 RESID 301 (Q): 2.843 -0.244 -0.685 -0.189 -1.168 -0.435 RESID 302 (M): 0.657 0.100 1.414 -0.133 0.880 0.821 RESID 303 (L): 0.450 0.546 ----- -0.676 -0.269 0.101 RESID 304 (R): 1.885 -0.097 0.440 0.295 0.126 0.912 RESID 305 (D): -0.770 -0.147 0.273 -0.099 -0.320 0.371 RESID 306 (F): 2.107 -0.111 ----- 0.416 0.857 -0.149 RESID 307 (V): -6.130 0.200 -0.933 -2.023 0.666 -0.007 RESID 308 (T): 0.016 -0.392 -0.754 1.317 0.870 -0.430 RESID 309 (T): -4.394 -0.049 ----- -0.575 -1.137 -0.823 RESID 310 (R): 0.848 -0.046 -0.499 -0.573 0.185 -0.678 RESID 311 (P): ----- -0.178 ----- 0.165 0.500 ----- RESID 312 (A): ----- -0.508 ----- 0.260 -0.483 ----- RESID 313 (L): -0.593 -0.074 -0.067 -0.940 0.958 -0.661 RESID 314 (K): 0.806 -0.453 -0.583 0.265 -1.148 0.719 RESID 315 (E): -2.739 -0.121 -0.499 -0.145 -0.006 -0.134 RESID 316 (L): -3.712 0.056 0.649 -0.662 0.767 -0.249 RESID 317 (L): -2.743 0.176 -1.162 -1.327 1.482 -0.267 RESID 318 (K): -1.158 0.052 -0.421 -0.031 -0.489 -0.530 RESID 319 (E): 2.105 0.016 1.044 0.404 -0.503 -0.441 RESID 320 (A): 1.212 -0.080 -0.430 -0.405 -0.277 0.519 RESID 321 (L): -0.852 0.129 -0.349 -0.916 0.555 0.107 RESID 322 (N): 3.340 0.035 ----- -0.087 0.486 0.341 RESID 323 (M): ----- ----- ----- 0.720 0.634 ----- RESID 324 (E): 0.107 -0.261 ----- 0.737 0.917 -0.100 RESID 325 (R): ----- ----- ----- -1.886 0.647 ----- RESID 326 (N): 7.203 ----- ----- 1.115 ----- -0.451 RESID 327 (N): ----- -0.105 ----- 0.034 -0.010 ----- RESID 328 (R): 2.410 -0.039 ----- -1.097 2.104 -0.760 DATA CS_STAT_INFO N RMS: 3.805 ppm Count: 140 Average Difference: -0.085 +/- 3.818 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 172 Average Difference: 0.074 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 117 Average Difference: 0.265 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 0.717 ppm Count: 170 Average Difference: 0.155 +/- 0.702 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 162 Average Difference: 0.052 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 141 Average Difference: -0.105 +/- 0.455 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.411 -0.141 RESID 157 (N): HA 5.120 5.120 5.909 -0.789 RESID 157 (N): C 175.250 175.250 173.651 1.599 RESID 157 (N): CA 52.680 52.680 51.406 1.274 RESID 157 (N): CB 40.270 40.270 41.879 -1.609 RESID 158 (L): N 120.760 120.760 123.359 -2.599 RESID 158 (L): HA 4.630 4.630 4.771 -0.141 RESID 158 (L): CA 54.780 54.780 54.226 0.554 RESID 158 (L): CB 44.390 44.390 47.017 -2.627 RESID 158 (L): H 8.760 8.760 9.038 -0.278 RESID 159 (R): HA 5.330 5.330 4.757 0.573 RESID 159 (R): C 174.330 174.330 174.560 -0.230 RESID 159 (R): CA 54.020 54.020 54.940 -0.920 RESID 159 (R): CB 33.450 33.450 31.929 1.521 RESID 160 (L): N 122.550 122.550 127.283 -4.733 RESID 160 (L): HA 5.050 5.050 4.777 0.273 RESID 160 (L): C 176.470 176.470 174.405 2.065 RESID 160 (L): CA 52.990 52.990 54.143 -1.153 RESID 160 (L): CB 43.380 43.380 44.710 -1.330 RESID 160 (L): H 9.360 9.360 8.468 0.892 RESID 161 (I): N 127.980 127.980 126.596 1.384 RESID 161 (I): HA 3.920 3.920 4.160 -0.240 RESID 161 (I): C 175.320 175.320 175.161 0.159 RESID 161 (I): CA 61.620 61.620 60.630 0.990 RESID 161 (I): CB 40.410 40.410 39.683 0.727 RESID 161 (I): H 9.240 9.240 8.478 0.762 RESID 162 (G): N 115.560 115.560 113.995 1.565 RESID 162 (G): C 174.730 174.730 173.855 0.875 RESID 162 (G): CA 44.590 44.590 44.719 -0.129 RESID 162 (G): H 8.920 8.920 8.794 0.126 RESID 163 (V): N 125.950 125.950 120.960 4.990 RESID 163 (V): HA 3.840 3.840 4.362 -0.522 RESID 163 (V): CA 60.420 60.420 59.634 0.786 RESID 163 (V): CB 30.810 30.810 32.124 -1.314 RESID 163 (V): H 8.840 8.840 8.039 0.801 RESID 164 (P): HA 4.050 4.050 4.449 -0.399 RESID 164 (P): CA 63.600 63.600 62.684 0.916 RESID 164 (P): CB 32.150 32.150 32.171 -0.021 RESID 165 (E): N 123.600 123.600 120.638 2.962 RESID 165 (E): HA 4.270 4.270 4.609 -0.339 RESID 165 (E): C 176.190 176.190 176.393 -0.203 RESID 165 (E): CA 56.420 56.420 55.866 0.554 RESID 165 (E): CB 29.980 29.980 31.442 -1.462 RESID 165 (E): H 8.650 8.650 8.419 0.231 RESID 166 (S): N 117.060 117.060 120.141 -3.081 RESID 166 (S): HA 4.520 4.520 4.683 -0.163 RESID 166 (S): CA 57.080 57.080 57.627 -0.547 RESID 166 (S): CB 64.540 64.540 65.404 -0.864 RESID 166 (S): H 8.570 8.570 8.825 -0.255 RESID 167 (D): HA 4.240 4.240 4.480 -0.240 RESID 167 (D): CA 55.900 55.900 56.224 -0.324 RESID 167 (D): CB 40.350 40.350 40.907 -0.557 RESID 168 (V): N 114.670 114.670 115.464 -0.794 RESID 168 (V): HA 4.110 4.110 4.219 -0.109 RESID 168 (V): C 175.330 175.330 175.629 -0.299 RESID 168 (V): CA 60.990 60.990 61.667 -0.677 RESID 168 (V): CB 31.920 31.920 31.426 0.494 RESID 168 (V): H 7.670 7.670 7.334 0.336 RESID 169 (E): N 124.450 124.450 120.905 3.545 RESID 169 (E): HA 3.900 3.900 4.112 -0.212 RESID 169 (E): C 174.200 174.200 175.375 -1.175 RESID 169 (E): CA 57.700 57.700 57.773 -0.073 RESID 169 (E): CB 31.530 31.530 30.814 0.716 RESID 169 (E): H 7.900 7.900 7.600 0.300 RESID 170 (N): N 121.180 121.180 122.987 -1.807 RESID 170 (N): HA 4.810 4.810 4.793 0.017 RESID 170 (N): CA 51.390 51.390 51.835 -0.445 RESID 170 (N): CB 39.120 39.120 39.397 -0.277 RESID 170 (N): H 7.230 7.230 7.928 -0.698 RESID 171 (G): CA 47.640 47.640 47.657 -0.017 RESID 172 (T): N 117.710 117.710 119.118 -1.408 RESID 172 (T): HA 3.940 3.940 3.918 0.022 RESID 172 (T): C 175.870 175.870 176.863 -0.993 RESID 172 (T): CA 65.440 65.440 66.805 -1.364 RESID 172 (T): CB 68.690 68.690 68.500 0.190 RESID 172 (T): H 7.810 7.810 8.095 -0.285 RESID 173 (K): N 122.140 122.140 121.864 0.276 RESID 173 (K): HA 4.090 4.090 3.994 0.096 RESID 173 (K): C 179.550 179.550 179.054 0.496 RESID 173 (K): CA 58.490 58.490 59.652 -1.162 RESID 173 (K): CB 32.340 32.340 32.260 0.080 RESID 173 (K): H 8.060 8.060 7.925 0.135 RESID 174 (L): N 121.140 121.140 119.624 1.516 RESID 174 (L): HA 3.880 3.880 3.952 -0.072 RESID 174 (L): C 178.410 178.410 179.201 -0.791 RESID 174 (L): CA 58.160 58.160 57.970 0.190 RESID 174 (L): CB 42.330 42.330 41.615 0.715 RESID 174 (L): H 8.220 8.220 7.938 0.282 RESID 175 (E): N 119.870 119.870 118.904 0.966 RESID 175 (E): HA 3.640 3.640 3.872 -0.232 RESID 175 (E): C 178.860 178.860 179.250 -0.390 RESID 175 (E): CA 60.410 60.410 59.685 0.725 RESID 175 (E): CB 28.870 28.870 29.285 -0.415 RESID 175 (E): H 8.440 8.440 7.981 0.459 RESID 176 (N): N 118.290 118.290 118.200 0.090 RESID 176 (N): HA 4.330 4.330 4.499 -0.169 RESID 176 (N): C 177.110 177.110 177.908 -0.798 RESID 176 (N): CA 55.810 55.810 56.020 -0.210 RESID 176 (N): CB 37.860 37.860 38.036 -0.176 RESID 176 (N): H 8.100 8.100 8.023 0.077 RESID 177 (T): N 119.380 119.380 118.733 0.647 RESID 177 (T): HA 3.880 3.880 4.059 -0.179 RESID 177 (T): C 175.580 175.580 176.577 -0.997 RESID 177 (T): CA 66.790 66.790 66.552 0.238 RESID 177 (T): CB 67.950 67.950 68.852 -0.902 RESID 177 (T): H 8.260 8.260 8.079 0.181 RESID 178 (L): N 121.970 121.970 121.688 0.282 RESID 178 (L): HA 3.900 3.900 3.994 -0.094 RESID 178 (L): CA 57.640 57.640 58.267 -0.627 RESID 178 (L): CB 40.560 40.560 41.736 -1.175 RESID 178 (L): H 7.850 7.850 7.720 0.130 RESID 179 (Q): N 118.290 118.290 118.659 -0.369 RESID 179 (Q): HA 3.950 3.950 3.916 0.034 RESID 179 (Q): C 178.520 178.520 178.217 0.303 RESID 179 (Q): CA 58.960 58.960 59.367 -0.407 RESID 179 (Q): CB 27.090 27.090 28.409 -1.319 RESID 179 (Q): H 7.930 7.930 7.861 0.069 RESID 180 (D): N 121.570 121.570 119.940 1.630 RESID 180 (D): HA 4.300 4.300 4.406 -0.106 RESID 180 (D): C 179.320 179.320 178.892 0.428 RESID 180 (D): CA 57.470 57.470 57.324 0.146 RESID 180 (D): CB 39.560 39.560 40.489 -0.929 RESID 180 (D): H 8.450 8.450 7.955 0.495 RESID 181 (I): N 121.280 121.280 120.556 0.724 RESID 181 (I): HA 3.340 3.340 3.618 -0.278 RESID 181 (I): C 179.000 179.000 178.174 0.826 RESID 181 (I): CA 65.760 65.760 65.302 0.458 RESID 181 (I): CB 38.060 38.060 37.853 0.207 RESID 181 (I): H 8.150 8.150 7.689 0.461 RESID 182 (I): N 122.660 122.660 119.875 2.785 RESID 182 (I): HA 3.630 3.630 3.699 -0.069 RESID 182 (I): C 177.360 177.360 178.372 -1.012 RESID 182 (I): CA 66.280 66.280 65.720 0.560 RESID 182 (I): CB 37.650 37.650 37.611 0.039 RESID 182 (I): H 8.330 8.330 7.577 0.753 RESID 183 (Q): N 118.280 118.280 117.992 0.288 RESID 183 (Q): HA 3.700 3.700 4.024 -0.324 RESID 183 (Q): C 177.200 177.200 178.167 -0.967 RESID 183 (Q): CA 58.800 58.800 58.691 0.109 RESID 183 (Q): CB 28.150 28.150 28.580 -0.430 RESID 183 (Q): H 8.500 8.500 7.798 0.702 RESID 184 (E): N 116.240 116.240 118.542 -2.302 RESID 184 (E): HA 3.870 3.870 4.062 -0.192 RESID 184 (E): C 176.710 176.710 177.917 -1.207 RESID 184 (E): CA 58.080 58.080 58.813 -0.733 RESID 184 (E): CB 29.910 29.910 29.972 -0.062 RESID 184 (E): H 8.040 8.040 7.912 0.128 RESID 185 (N): N 111.370 111.370 113.096 -1.726 RESID 185 (N): HA 4.450 4.450 4.675 -0.225 RESID 185 (N): C 173.760 173.760 174.683 -0.923 RESID 185 (N): CA 54.800 54.800 53.619 1.181 RESID 185 (N): CB 41.800 41.800 40.761 1.040 RESID 185 (N): H 7.110 7.110 7.620 -0.510 RESID 186 (F): N 117.200 117.200 119.486 -2.286 RESID 186 (F): HA 5.490 5.490 5.038 0.452 RESID 186 (F): CA 52.530 52.530 53.751 -1.221 RESID 186 (F): CB 38.990 38.990 38.036 0.954 RESID 186 (F): H 8.490 8.490 8.165 0.325 RESID 187 (P): HA 4.140 4.140 4.209 -0.069 RESID 187 (P): CA 65.140 65.140 65.825 -0.685 RESID 187 (P): CB 31.470 31.470 31.902 -0.432 RESID 188 (N): HA 4.430 4.430 4.481 -0.051 RESID 188 (N): CA 55.450 55.450 56.226 -0.776 RESID 188 (N): CB 37.420 37.420 38.103 -0.683 RESID 189 (L): N 121.260 121.260 120.339 0.921 RESID 189 (L): HA 4.060 4.060 4.209 -0.149 RESID 189 (L): C 178.180 178.180 178.932 -0.752 RESID 189 (L): CA 56.850 56.850 57.564 -0.714 RESID 189 (L): CB 41.830 41.830 41.917 -0.087 RESID 189 (L): H 7.710 7.710 7.607 0.103 RESID 190 (A): N 120.060 120.060 121.245 -1.185 RESID 190 (A): HA 4.060 4.060 4.025 0.035 RESID 190 (A): C 178.270 178.270 179.070 -0.800 RESID 190 (A): CA 53.730 53.730 54.946 -1.216 RESID 190 (A): CB 18.650 18.650 18.358 0.292 RESID 190 (A): H 7.790 7.790 7.785 0.005 RESID 191 (R): N 115.850 115.850 118.078 -2.228 RESID 191 (R): HA 4.110 4.110 4.120 -0.010 RESID 191 (R): C 177.200 177.200 178.923 -1.723 RESID 191 (R): CA 57.280 57.280 58.195 -0.915 RESID 191 (R): CB 30.360 30.360 30.241 0.119 RESID 191 (R): H 7.490 7.490 7.849 -0.359 RESID 192 (Q): N 117.100 117.100 118.210 -1.110 RESID 192 (Q): HA 4.110 4.110 4.120 -0.010 RESID 192 (Q): C 175.680 175.680 176.773 -1.093 RESID 192 (Q): CA 56.530 56.530 57.785 -1.256 RESID 192 (Q): CB 29.280 29.280 29.060 0.220 RESID 192 (Q): H 7.740 7.740 7.731 0.009 RESID 193 (A): N 120.830 120.830 118.872 1.958 RESID 193 (A): HA 4.160 4.160 3.999 0.161 RESID 193 (A): CA 52.540 52.540 52.948 -0.408 RESID 193 (A): CB 19.200 19.200 16.912 2.288 RESID 193 (A): H 7.920 7.920 7.879 0.041 RESID 194 (N): HA 4.560 4.560 4.793 -0.233 RESID 194 (N): CA 53.010 53.010 53.027 -0.017 RESID 194 (N): CB 38.280 38.280 39.103 -0.823 RESID 195 (V): N 119.820 119.820 121.302 -1.482 RESID 195 (V): HA 3.890 3.890 4.300 -0.410 RESID 195 (V): C 174.930 174.930 175.815 -0.885 RESID 195 (V): CA 62.620 62.620 62.051 0.569 RESID 195 (V): CB 31.960 31.960 32.401 -0.441 RESID 195 (V): H 8.180 8.180 7.619 0.561 RESID 196 (Q): N 124.940 124.940 128.351 -3.411 RESID 196 (Q): HA 4.470 4.470 4.751 -0.281 RESID 196 (Q): C 175.260 175.260 174.468 0.792 RESID 196 (Q): CA 55.150 55.150 54.536 0.614 RESID 196 (Q): CB 30.410 30.410 30.764 -0.354 RESID 196 (Q): H 8.130 8.130 8.546 -0.416 RESID 197 (I): N 125.340 125.340 124.552 0.788 RESID 197 (I): HA 3.940 3.940 4.192 -0.252 RESID 197 (I): C 175.050 175.050 175.964 -0.914 RESID 197 (I): CA 61.150 61.150 60.962 0.189 RESID 197 (I): CB 39.650 39.650 39.142 0.508 RESID 197 (I): H 8.900 8.900 8.837 0.063 RESID 198 (Q): N 126.980 126.980 125.490 1.490 RESID 198 (Q): HA 4.180 4.180 4.317 -0.137 RESID 198 (Q): C 175.360 175.360 176.000 -0.640 RESID 198 (Q): CA 56.700 56.700 57.373 -0.673 RESID 198 (Q): CB 30.360 30.360 30.167 0.193 RESID 198 (Q): H 9.020 9.020 8.471 0.549 RESID 199 (E): N 116.650 116.650 117.229 -0.579 RESID 199 (E): HA 4.420 4.420 4.610 -0.190 RESID 199 (E): C 172.930 172.930 174.090 -1.160 RESID 199 (E): CA 55.470 55.470 55.772 -0.302 RESID 199 (E): CB 33.650 33.650 34.091 -0.441 RESID 199 (E): H 7.570 7.570 7.615 -0.045 RESID 200 (I): N 122.690 122.690 122.652 0.038 RESID 200 (I): HA 5.050 5.050 4.873 0.177 RESID 200 (I): C 172.540 172.540 174.100 -1.560 RESID 200 (I): CA 59.770 59.770 60.239 -0.469 RESID 200 (I): CB 40.760 40.760 40.797 -0.037 RESID 200 (I): H 8.460 8.460 8.562 -0.102 RESID 201 (Q): N 120.700 120.700 122.967 -2.267 RESID 201 (Q): HA 4.550 4.550 4.760 -0.210 RESID 201 (Q): C 174.830 174.830 173.381 1.449 RESID 201 (Q): CA 54.680 54.680 54.403 0.277 RESID 201 (Q): CB 32.480 32.480 32.775 -0.295 RESID 201 (Q): H 8.240 8.240 8.431 -0.191 RESID 202 (R): N 121.290 121.290 122.626 -1.336 RESID 202 (R): HA 4.890 4.890 4.763 0.127 RESID 202 (R): C 175.650 175.650 176.150 -0.500 RESID 202 (R): CA 55.380 55.380 55.948 -0.568 RESID 202 (R): CB 30.700 30.700 31.047 -0.347 RESID 202 (R): H 8.790 8.790 8.575 0.215 RESID 203 (T): N 115.260 115.260 121.050 -5.790 RESID 203 (T): HA 4.560 4.560 4.818 -0.258 RESID 203 (T): CA 56.920 56.920 58.630 -1.710 RESID 203 (T): CB 71.090 71.090 70.677 0.413 RESID 203 (T): H 8.110 8.110 8.616 -0.506 RESID 204 (P): HA 4.820 4.820 4.743 0.077 RESID 204 (P): CA 62.930 62.930 62.655 0.275 RESID 204 (P): CB 34.070 34.070 33.318 0.752 RESID 205 (Q): HA 3.870 3.870 4.011 -0.141 RESID 205 (Q): CA 58.040 58.040 59.470 -1.430 RESID 205 (Q): CB 28.940 28.940 28.971 -0.031 RESID 206 (R): N 117.790 117.790 118.109 -0.319 RESID 206 (R): HA 4.310 4.310 4.309 0.001 RESID 206 (R): CA 55.110 55.110 56.146 -1.036 RESID 206 (R): CB 31.260 31.260 30.496 0.764 RESID 206 (R): H 7.640 7.640 8.071 -0.431 RESID 207 (Y): HA 4.290 4.290 4.570 -0.280 RESID 207 (Y): CA 57.400 57.400 56.672 0.728 RESID 207 (Y): CB 38.950 38.950 39.454 -0.504 RESID 210 (R): CA 58.800 58.800 57.583 1.218 RESID 210 (R): CB 29.770 29.770 30.581 -0.811 RESID 211 (R): CA 55.850 55.850 56.304 -0.454 RESID 211 (R): CB 30.960 30.960 30.803 0.157 RESID 212 (A): HA 4.180 4.180 4.232 -0.052 RESID 212 (A): CA 53.280 53.280 53.380 -0.100 RESID 212 (A): CB 19.420 19.420 19.117 0.303 RESID 213 (T): N 110.780 110.780 112.215 -1.435 RESID 213 (T): HA 4.590 4.590 4.510 0.080 RESID 213 (T): CA 58.410 58.410 59.736 -1.326 RESID 213 (T): CB 69.580 69.580 69.564 0.016 RESID 213 (T): H 7.390 7.390 7.664 -0.274 RESID 214 (P): HA 4.430 4.430 4.532 -0.102 RESID 214 (P): CA 62.370 62.370 62.418 -0.048 RESID 214 (P): CB 32.860 32.860 32.849 0.011 RESID 215 (R): N 123.370 123.370 121.576 1.794 RESID 215 (R): HA 4.070 4.070 4.409 -0.339 RESID 215 (R): C 178.150 178.150 176.646 1.504 RESID 215 (R): CA 56.830 56.830 56.368 0.462 RESID 215 (R): CB 31.130 31.130 31.283 -0.153 RESID 215 (R): H 9.080 9.080 8.337 0.743 RESID 216 (H): N 122.770 122.770 118.734 4.036 RESID 216 (H): HA 4.680 4.680 4.846 -0.166 RESID 216 (H): CA 55.150 55.150 55.120 0.030 RESID 216 (H): CB 32.350 32.350 32.635 -0.285 RESID 216 (H): H 8.970 8.970 8.437 0.533 RESID 217 (I): N 119.380 119.380 120.999 -1.619 RESID 217 (I): HA 4.560 4.560 4.476 0.084 RESID 217 (I): CA 59.680 59.680 61.001 -1.321 RESID 217 (I): CB 41.330 41.330 39.512 1.818 RESID 217 (I): H 8.240 8.240 8.301 -0.061 RESID 218 (I): N 124.610 124.610 127.103 -2.493 RESID 218 (I): HA 4.890 4.890 4.825 0.065 RESID 218 (I): C 175.090 175.090 175.024 0.066 RESID 218 (I): CA 58.820 58.820 58.237 0.583 RESID 218 (I): CB 39.100 39.100 38.466 0.634 RESID 218 (I): H 8.990 8.990 8.601 0.389 RESID 219 (V): N 125.660 125.660 127.401 -1.741 RESID 219 (V): HA 4.370 4.370 4.352 0.018 RESID 219 (V): C 173.230 173.230 174.565 -1.335 RESID 219 (V): CA 60.060 60.060 61.362 -1.302 RESID 219 (V): CB 34.560 34.560 33.453 1.107 RESID 219 (V): H 8.790 8.790 8.659 0.131 RESID 220 (R): N 126.240 126.240 126.927 -0.687 RESID 220 (R): HA 4.670 4.670 4.914 -0.244 RESID 220 (R): C 175.790 175.790 175.228 0.562 RESID 220 (R): CA 54.390 54.390 54.453 -0.063 RESID 220 (R): CB 32.380 32.380 31.142 1.238 RESID 220 (R): H 8.640 8.640 8.623 0.017 RESID 221 (F): N 126.560 126.560 123.690 2.870 RESID 221 (F): HA 4.790 4.790 4.762 0.028 RESID 221 (F): C 175.590 175.590 176.652 -1.062 RESID 221 (F): CA 58.290 58.290 58.080 0.210 RESID 221 (F): CB 40.760 40.760 40.613 0.147 RESID 221 (F): H 9.250 9.250 8.350 0.900 RESID 222 (T): N 114.780 114.780 117.208 -2.428 RESID 222 (T): HA 3.900 3.900 4.283 -0.383 RESID 222 (T): C 174.910 174.910 174.952 -0.042 RESID 222 (T): CA 65.610 65.610 65.722 -0.113 RESID 222 (T): CB 68.390 68.390 69.112 -0.722 RESID 222 (T): H 8.290 8.290 8.584 -0.294 RESID 223 (K): N 118.710 118.710 121.932 -3.222 RESID 223 (K): HA 4.740 4.740 4.663 0.077 RESID 223 (K): CA 54.130 54.130 55.175 -1.045 RESID 223 (K): CB 33.910 33.910 33.561 0.349 RESID 223 (K): H 7.900 7.900 8.020 -0.120 RESID 224 (V): HA 3.800 3.800 3.640 0.160 RESID 224 (V): CA 65.400 65.400 65.783 -0.383 RESID 224 (V): CB 31.490 31.490 31.322 0.168 RESID 225 (E): N 120.080 120.080 119.717 0.363 RESID 225 (E): HA 4.060 4.060 3.964 0.096 RESID 225 (E): C 178.150 178.150 179.167 -1.017 RESID 225 (E): CA 58.950 58.950 59.476 -0.526 RESID 225 (E): CB 28.640 28.640 28.713 -0.073 RESID 225 (E): H 9.190 9.190 8.695 0.495 RESID 226 (M): N 118.130 118.130 119.498 -1.368 RESID 226 (M): HA 3.900 3.900 4.029 -0.129 RESID 226 (M): C 176.870 176.870 177.687 -0.817 RESID 226 (M): CA 57.190 57.190 58.699 -1.509 RESID 226 (M): CB 31.280 31.280 32.349 -1.069 RESID 226 (M): H 7.470 7.470 7.323 0.147 RESID 227 (K): N 119.370 119.370 119.076 0.294 RESID 227 (K): HA 3.390 3.390 3.373 0.017 RESID 227 (K): C 177.370 177.370 178.332 -0.962 RESID 227 (K): CA 59.480 59.480 59.535 -0.055 RESID 227 (K): CB 31.260 31.260 32.079 -0.819 RESID 227 (K): H 6.980 6.980 7.520 -0.540 RESID 228 (E): N 116.640 116.640 118.998 -2.358 RESID 228 (E): HA 3.810 3.810 3.913 -0.103 RESID 228 (E): C 179.260 179.260 178.675 0.585 RESID 228 (E): CA 58.960 58.960 59.467 -0.507 RESID 228 (E): CB 28.920 28.920 29.515 -0.595 RESID 228 (E): H 7.660 7.660 7.750 -0.090 RESID 229 (K): N 118.920 118.920 119.540 -0.620 RESID 229 (K): HA 3.740 3.740 3.914 -0.174 RESID 229 (K): C 179.450 179.450 178.620 0.830 RESID 229 (K): CA 59.730 59.730 58.691 1.039 RESID 229 (K): CB 32.560 32.560 31.918 0.642 RESID 229 (K): H 7.930 7.930 7.558 0.372 RESID 230 (M): N 119.030 119.030 119.450 -0.420 RESID 230 (M): HA 3.480 3.480 3.703 -0.223 RESID 230 (M): C 176.880 176.880 177.939 -1.059 RESID 230 (M): CA 58.520 58.520 58.901 -0.381 RESID 230 (M): CB 31.590 31.590 32.243 -0.653 RESID 230 (M): H 7.740 7.740 7.436 0.304 RESID 231 (L): N 118.880 118.880 119.384 -0.504 RESID 231 (L): HA 3.760 3.760 3.780 -0.020 RESID 231 (L): C 179.130 179.130 178.577 0.553 RESID 231 (L): CA 57.710 57.710 57.965 -0.255 RESID 231 (L): CB 41.520 41.520 41.454 0.066 RESID 231 (L): H 7.840 7.840 7.671 0.169 RESID 232 (R): N 119.170 119.170 119.293 -0.123 RESID 232 (R): HA 3.770 3.770 3.835 -0.065 RESID 232 (R): C 178.200 178.200 178.213 -0.013 RESID 232 (R): CA 59.360 59.360 59.535 -0.175 RESID 232 (R): CB 29.720 29.720 30.066 -0.346 RESID 232 (R): H 8.080 8.080 7.801 0.279 RESID 233 (A): N 121.390 121.390 120.977 0.413 RESID 233 (A): HA 3.890 3.890 4.023 -0.133 RESID 233 (A): C 180.430 180.430 179.283 1.147 RESID 233 (A): CA 54.560 54.560 54.761 -0.201 RESID 233 (A): CB 16.910 16.910 17.855 -0.945 RESID 233 (A): H 7.580 7.580 7.699 -0.119 RESID 234 (A): N 120.730 120.730 121.385 -0.655 RESID 234 (A): HA 3.950 3.950 4.242 -0.292 RESID 234 (A): C 179.950 179.950 179.519 0.431 RESID 234 (A): CA 55.420 55.420 55.137 0.283 RESID 234 (A): CB 18.890 18.890 18.479 0.411 RESID 234 (A): H 8.000 8.000 7.648 0.352 RESID 235 (R): N 120.080 120.080 118.321 1.759 RESID 235 (R): HA 3.970 3.970 3.944 0.026 RESID 235 (R): C 178.900 178.900 179.261 -0.361 RESID 235 (R): CA 59.090 59.090 59.514 -0.424 RESID 235 (R): CB 29.500 29.500 30.169 -0.669 RESID 235 (R): H 8.140 8.140 7.996 0.144 RESID 236 (E): N 118.410 118.410 118.665 -0.255 RESID 236 (E): HA 3.910 3.910 4.098 -0.188 RESID 236 (E): C 178.010 178.010 178.623 -0.613 RESID 236 (E): CA 58.490 58.490 58.637 -0.147 RESID 236 (E): CB 29.440 29.440 29.599 -0.159 RESID 236 (E): H 8.040 8.040 7.817 0.223 RESID 237 (K): N 118.720 118.720 118.387 0.333 RESID 237 (K): HA 4.200 4.200 4.102 0.098 RESID 237 (K): C 178.260 178.260 178.017 0.243 RESID 237 (K): CA 57.780 57.780 57.778 0.002 RESID 237 (K): CB 33.480 33.480 33.135 0.345 RESID 237 (K): H 7.820 7.820 7.919 -0.099 RESID 238 (G): N 107.260 107.260 106.817 0.443 RESID 238 (G): C 172.950 172.950 173.686 -0.736 RESID 238 (G): CA 46.010 46.010 45.364 0.645 RESID 238 (G): H 8.000 8.000 8.234 -0.234 RESID 239 (R): N 121.760 121.760 120.875 0.885 RESID 239 (R): HA 4.320 4.320 4.493 -0.173 RESID 239 (R): C 173.520 173.520 173.617 -0.097 RESID 239 (R): CA 55.630 55.630 55.395 0.235 RESID 239 (R): CB 31.420 31.420 32.238 -0.818 RESID 239 (R): H 7.410 7.410 7.777 -0.367 RESID 240 (V): N 126.490 126.490 126.690 -0.200 RESID 240 (V): HA 4.130 4.130 4.653 -0.523 RESID 240 (V): C 175.120 175.120 174.873 0.247 RESID 240 (V): CA 60.780 60.780 60.599 0.181 RESID 240 (V): CB 33.570 33.570 34.316 -0.746 RESID 240 (V): H 8.800 8.800 8.715 0.085 RESID 241 (T): N 115.050 115.050 117.001 -1.951 RESID 241 (T): HA 5.040 5.040 4.956 0.084 RESID 241 (T): C 173.640 173.640 173.169 0.471 RESID 241 (T): CA 59.290 59.290 59.873 -0.583 RESID 241 (T): CB 72.630 72.630 71.378 1.252 RESID 241 (T): H 8.880 8.880 8.446 0.434 RESID 242 (L): N 118.610 118.610 124.431 -5.821 RESID 242 (L): HA 4.500 4.500 4.687 -0.187 RESID 242 (L): CA 53.800 53.800 53.955 -0.154 RESID 242 (L): CB 43.920 43.920 43.811 0.109 RESID 242 (L): H 8.760 8.760 8.809 -0.049 RESID 243 (K): HA 3.740 3.740 3.935 -0.195 RESID 243 (K): CA 55.990 55.990 57.252 -1.262 RESID 243 (K): CB 29.030 29.030 30.827 -1.797 RESID 243 (K): H 11.730 11.730 9.229 2.501 RESID 244 (G): N 128.890 128.890 102.748 26.142 RESID 244 (G): C 173.220 173.220 174.793 -1.573 RESID 244 (G): CA 45.100 45.100 45.130 -0.030 RESID 244 (G): H 9.020 9.020 8.133 0.887 RESID 245 (K): N 123.000 123.000 122.017 0.983 RESID 245 (K): HA 4.700 4.700 4.855 -0.155 RESID 245 (K): CA 52.710 52.710 53.054 -0.344 RESID 245 (K): CB 32.510 32.510 33.261 -0.751 RESID 245 (K): H 7.670 7.670 7.732 -0.062 RESID 246 (P): HA 4.540 4.540 4.537 0.003 RESID 246 (P): CA 63.570 63.570 62.825 0.745 RESID 246 (P): CB 32.180 32.180 31.787 0.393 RESID 247 (I): N 119.200 119.200 117.919 1.281 RESID 247 (I): HA 4.580 4.580 4.621 -0.041 RESID 247 (I): C 173.710 173.710 174.022 -0.312 RESID 247 (I): CA 59.500 59.500 59.172 0.328 RESID 247 (I): CB 41.630 41.630 41.663 -0.033 RESID 247 (I): H 8.420 8.420 8.220 0.200 RESID 248 (R): N 117.120 117.120 118.864 -1.744 RESID 248 (R): HA 4.690 4.690 4.845 -0.155 RESID 248 (R): C 173.680 173.680 174.446 -0.766 RESID 248 (R): CA 54.840 54.840 54.814 0.026 RESID 248 (R): CB 34.000 34.000 33.677 0.323 RESID 248 (R): H 8.410 8.410 8.211 0.199 RESID 249 (L): N 125.160 125.160 124.894 0.266 RESID 249 (L): HA 5.240 5.240 5.314 -0.074 RESID 249 (L): C 175.560 175.560 176.748 -1.188 RESID 249 (L): CA 53.990 53.990 54.181 -0.191 RESID 249 (L): CB 44.060 44.060 44.114 -0.054 RESID 249 (L): H 8.660 8.660 8.665 -0.005 RESID 250 (T): N 116.470 116.470 116.408 0.062 RESID 250 (T): HA 4.580 4.580 4.741 -0.161 RESID 250 (T): C 171.980 171.980 172.183 -0.203 RESID 250 (T): CA 59.370 59.370 60.717 -1.347 RESID 250 (T): CB 70.790 70.790 71.098 -0.308 RESID 250 (T): H 8.860 8.860 8.608 0.252 RESID 251 (V): N 117.290 117.290 114.804 2.486 RESID 251 (V): HA 4.550 4.550 4.517 0.033 RESID 251 (V): C 174.770 174.770 174.334 0.436 RESID 251 (V): CA 60.910 60.910 60.062 0.848 RESID 251 (V): CB 33.870 33.870 35.125 -1.255 RESID 251 (V): H 8.070 8.070 8.247 -0.177 RESID 252 (D): HA 4.300 4.300 4.770 -0.470 RESID 252 (D): CA 55.800 55.800 53.888 1.912 RESID 252 (D): CB 42.700 42.700 40.586 2.114 RESID 254 (S): HA 4.280 4.280 4.628 -0.348 RESID 254 (S): CA 57.590 57.590 58.114 -0.524 RESID 254 (S): CB 63.810 63.810 63.683 0.127 RESID 255 (A): HA 4.000 4.000 4.157 -0.157 RESID 255 (A): CA 55.220 55.220 54.692 0.528 RESID 255 (A): CB 18.000 18.000 18.952 -0.952 RESID 256 (E): N 118.420 118.420 118.389 0.031 RESID 256 (E): HA 3.960 3.960 4.000 -0.040 RESID 256 (E): C 179.050 179.050 178.757 0.293 RESID 256 (E): CA 59.690 59.690 59.797 -0.107 RESID 256 (E): CB 28.920 28.920 29.303 -0.383 RESID 256 (E): H 8.770 8.770 8.838 -0.068 RESID 257 (T): N 119.340 119.340 115.870 3.470 RESID 257 (T): HA 3.900 3.900 3.981 -0.081 RESID 257 (T): C 175.990 175.990 176.713 -0.723 RESID 257 (T): CA 65.720 65.720 66.461 -0.741 RESID 257 (T): CB 67.970 67.970 68.427 -0.457 RESID 257 (T): H 7.980 7.980 7.689 0.291 RESID 258 (L): N 122.650 122.650 120.896 1.754 RESID 258 (L): HA 3.790 3.790 3.874 -0.084 RESID 258 (L): CA 58.310 58.310 57.979 0.331 RESID 258 (L): CB 41.480 41.480 41.228 0.252 RESID 258 (L): H 8.270 8.270 7.635 0.635 RESID 259 (Q): N 119.290 119.290 118.926 0.364 RESID 259 (Q): HA 3.920 3.920 3.888 0.032 RESID 259 (Q): C 177.610 177.610 178.204 -0.594 RESID 259 (Q): CA 58.590 58.590 59.118 -0.528 RESID 259 (Q): CB 27.590 27.590 28.680 -1.090 RESID 259 (Q): H 8.080 8.080 7.867 0.213 RESID 260 (A): N 122.190 122.190 122.087 0.103 RESID 260 (A): HA 3.960 3.960 3.996 -0.036 RESID 260 (A): C 180.380 180.380 179.856 0.524 RESID 260 (A): CA 54.920 54.920 55.220 -0.300 RESID 260 (A): CB 18.150 18.150 18.173 -0.023 RESID 260 (A): H 7.850 7.850 7.968 -0.118 RESID 261 (R): N 116.960 116.960 117.985 -1.025 RESID 261 (R): HA 3.840 3.840 4.109 -0.269 RESID 261 (R): C 179.040 179.040 178.445 0.595 RESID 261 (R): CA 60.420 60.420 59.355 1.065 RESID 261 (R): CB 29.720 29.720 30.139 -0.419 RESID 261 (R): H 8.160 8.160 7.776 0.384 RESID 262 (R): N 120.630 120.630 118.387 2.243 RESID 262 (R): HA 3.950 3.950 4.129 -0.179 RESID 262 (R): C 179.880 179.880 179.003 0.877 RESID 262 (R): CA 59.210 59.210 58.637 0.573 RESID 262 (R): CB 29.950 29.950 30.151 -0.200 RESID 262 (R): H 7.950 7.950 7.811 0.139 RESID 263 (E): N 119.350 119.350 120.289 -0.939 RESID 263 (E): HA 3.920 3.920 4.005 -0.085 RESID 263 (E): C 178.200 178.200 179.196 -0.996 RESID 263 (E): CA 58.360 58.360 59.212 -0.851 RESID 263 (E): CB 29.510 29.510 29.266 0.244 RESID 263 (E): H 8.030 8.030 7.935 0.095 RESID 264 (W): N 115.540 115.540 120.428 -4.888 RESID 264 (W): HA 4.890 4.890 4.616 0.274 RESID 264 (W): C 177.050 177.050 177.911 -0.861 RESID 264 (W): CA 57.260 57.260 58.279 -1.019 RESID 264 (W): CB 31.870 31.870 29.000 2.870 RESID 264 (W): H 7.450 7.450 8.275 -0.825 RESID 265 (G): N 107.210 107.210 108.446 -1.236 RESID 265 (G): C 172.760 172.760 173.331 -0.571 RESID 265 (G): CA 49.140 49.140 48.076 1.064 RESID 265 (G): H 7.900 7.900 8.001 -0.101 RESID 266 (P): HA 4.260 4.260 4.217 0.043 RESID 266 (P): CA 65.730 65.730 65.847 -0.117 RESID 266 (P): CB 32.060 32.060 31.556 0.504 RESID 267 (I): N 117.340 117.340 117.295 0.045 RESID 267 (I): HA 3.380 3.380 3.664 -0.284 RESID 267 (I): C 176.360 176.360 177.949 -1.589 RESID 267 (I): CA 65.110 65.110 65.066 0.044 RESID 267 (I): CB 38.850 38.850 37.974 0.876 RESID 267 (I): H 7.610 7.610 7.759 -0.149 RESID 268 (F): N 120.580 120.580 120.115 0.465 RESID 268 (F): HA 3.420 3.420 3.958 -0.538 RESID 268 (F): C 176.540 176.540 177.167 -0.627 RESID 268 (F): CA 62.420 62.420 62.709 -0.289 RESID 268 (F): CB 39.860 39.860 39.198 0.662 RESID 268 (F): H 8.980 8.980 8.317 0.663 RESID 269 (N): N 115.760 115.760 118.515 -2.755 RESID 269 (N): HA 4.300 4.300 4.407 -0.107 RESID 269 (N): C 177.910 177.910 177.738 0.172 RESID 269 (N): CA 56.450 56.450 56.958 -0.508 RESID 269 (N): CB 37.830 37.830 38.559 -0.728 RESID 269 (N): H 8.610 8.610 8.045 0.565 RESID 270 (I): N 121.250 121.250 121.105 0.145 RESID 270 (I): HA 3.700 3.700 3.592 0.108 RESID 270 (I): C 177.420 177.420 177.806 -0.386 RESID 270 (I): CA 64.800 64.800 65.587 -0.787 RESID 270 (I): CB 38.770 38.770 37.723 1.047 RESID 270 (I): H 7.270 7.270 7.771 -0.501 RESID 271 (L): N 116.960 116.960 119.466 -2.506 RESID 271 (L): HA 3.600 3.600 3.420 0.180 RESID 271 (L): C 178.810 178.810 178.566 0.244 RESID 271 (L): CA 57.030 57.030 57.990 -0.961 RESID 271 (L): CB 41.110 41.110 41.014 0.096 RESID 271 (L): H 7.720 7.720 7.722 -0.002 RESID 272 (K): N 120.260 120.260 119.457 0.803 RESID 272 (K): HA 3.730 3.730 3.760 -0.030 RESID 272 (K): C 180.550 180.550 178.955 1.595 RESID 272 (K): CA 58.460 58.460 59.732 -1.272 RESID 272 (K): CB 32.090 32.090 31.929 0.161 RESID 272 (K): H 8.610 8.610 7.630 0.980 RESID 273 (E): N 120.800 120.800 119.820 0.980 RESID 273 (E): HA 3.980 3.980 4.106 -0.126 RESID 273 (E): C 177.290 177.290 178.465 -1.175 RESID 273 (E): CA 58.640 58.640 58.955 -0.315 RESID 273 (E): CB 29.340 29.340 29.626 -0.286 RESID 273 (E): H 7.810 7.810 7.728 0.082 RESID 274 (K): N 114.830 114.830 116.096 -1.266 RESID 274 (K): HA 4.330 4.330 4.419 -0.089 RESID 274 (K): C 174.790 174.790 175.612 -0.822 RESID 274 (K): CA 53.880 53.880 55.617 -1.736 RESID 274 (K): CB 30.630 30.630 31.837 -1.207 RESID 274 (K): H 7.330 7.330 7.501 -0.171 RESID 275 (N): N 111.200 111.200 114.956 -3.756 RESID 275 (N): HA 4.670 4.670 4.400 0.270 RESID 275 (N): C 175.200 175.200 175.057 0.143 RESID 275 (N): CA 54.950 54.950 54.507 0.443 RESID 275 (N): CB 36.180 36.180 36.694 -0.513 RESID 275 (N): H 7.540 7.540 8.006 -0.466 RESID 276 (F): N 114.500 114.500 115.685 -1.185 RESID 276 (F): HA 4.380 4.380 4.546 -0.166 RESID 276 (F): C 173.570 173.570 175.768 -2.198 RESID 276 (F): CA 59.210 59.210 58.022 1.188 RESID 276 (F): CB 39.000 39.000 40.166 -1.166 RESID 276 (F): H 8.180 8.180 8.129 0.051 RESID 277 (Q): N 112.830 112.830 115.119 -2.289 RESID 277 (Q): HA 3.840 3.840 4.015 -0.175 RESID 277 (Q): C 171.830 171.830 173.324 -1.494 RESID 277 (Q): CA 55.610 55.610 54.922 0.688 RESID 277 (Q): CB 26.720 26.720 27.174 -0.454 RESID 277 (Q): H 8.530 8.530 8.411 0.119 RESID 278 (P): HA 5.360 5.360 4.657 0.703 RESID 278 (P): CA 61.730 61.730 62.705 -0.975 RESID 278 (P): CB 33.230 33.230 31.947 1.283 RESID 279 (R): N 118.070 118.070 121.949 -3.879 RESID 279 (R): HA 4.640 4.640 5.082 -0.442 RESID 279 (R): C 174.520 174.520 174.912 -0.392 RESID 279 (R): CA 55.320 55.320 54.935 0.385 RESID 279 (R): CB 34.640 34.640 34.735 -0.095 RESID 279 (R): H 8.750 8.750 8.812 -0.062 RESID 280 (I): N 123.850 123.850 121.532 2.318 RESID 280 (I): HA 4.950 4.950 5.120 -0.170 RESID 280 (I): C 175.550 175.550 175.897 -0.347 RESID 280 (I): CA 58.940 58.940 58.974 -0.034 RESID 280 (I): CB 38.190 38.190 38.996 -0.806 RESID 280 (I): H 8.650 8.650 8.476 0.174 RESID 281 (S): N 122.920 122.920 120.620 2.300 RESID 281 (S): HA 4.720 4.720 4.870 -0.150 RESID 281 (S): C 172.570 172.570 172.724 -0.154 RESID 281 (S): CA 56.560 56.560 56.140 0.420 RESID 281 (S): CB 65.420 65.420 66.099 -0.679 RESID 281 (S): H 9.020 9.020 8.395 0.625 RESID 282 (Y): N 122.550 122.550 126.820 -4.270 RESID 282 (Y): HA 4.400 4.400 4.339 0.061 RESID 282 (Y): CA 56.580 56.580 57.121 -0.541 RESID 282 (Y): CB 38.910 38.910 38.881 0.029 RESID 282 (Y): H 8.570 8.570 8.777 -0.207 RESID 283 (P): HA 3.340 3.340 3.117 0.223 RESID 283 (P): CA 64.280 64.280 64.002 0.278 RESID 283 (P): CB 32.320 32.320 31.785 0.535 RESID 284 (A): N 124.960 124.960 116.047 8.913 RESID 284 (A): HA 4.180 4.180 4.438 -0.258 RESID 284 (A): C 175.250 175.250 175.581 -0.331 RESID 284 (A): CA 51.420 51.420 51.509 -0.089 RESID 284 (A): CB 19.180 19.180 19.111 0.069 RESID 284 (A): H 8.100 8.100 7.798 0.302 RESID 285 (K): N 121.790 121.790 119.706 2.084 RESID 285 (K): HA 4.690 4.690 4.333 0.357 RESID 285 (K): C 175.310 175.310 174.850 0.460 RESID 285 (K): CA 55.780 55.780 55.898 -0.118 RESID 285 (K): CB 34.010 34.010 34.261 -0.251 RESID 285 (K): H 8.730 8.730 7.857 0.873 RESID 286 (L): N 126.910 126.910 125.670 1.240 RESID 286 (L): HA 4.580 4.580 4.529 0.051 RESID 286 (L): C 174.700 174.700 174.434 0.266 RESID 286 (L): CA 53.480 53.480 53.384 0.096 RESID 286 (L): CB 42.570 42.570 44.228 -1.658 RESID 286 (L): H 8.050 8.050 8.051 -0.001 RESID 287 (S): N 120.460 120.460 120.666 -0.206 RESID 287 (S): HA 5.560 5.560 5.134 0.426 RESID 287 (S): C 173.680 173.680 172.922 0.758 RESID 287 (S): CA 55.410 55.410 56.231 -0.821 RESID 287 (S): CB 67.210 67.210 65.715 1.495 RESID 287 (S): H 9.060 9.060 8.428 0.632 RESID 288 (F): N 111.780 111.780 116.984 -5.204 RESID 288 (F): HA 4.530 4.530 5.190 -0.660 RESID 288 (F): C 171.680 171.680 172.922 -1.242 RESID 288 (F): CA 56.800 56.800 56.267 0.533 RESID 288 (F): CB 38.220 38.220 41.504 -3.284 RESID 288 (F): H 7.750 7.750 7.811 -0.061 RESID 289 (I): N 119.320 119.320 120.348 -1.028 RESID 289 (I): HA 4.360 4.360 4.733 -0.373 RESID 289 (I): C 175.550 175.550 174.644 0.906 RESID 289 (I): CA 60.320 60.320 60.626 -0.306 RESID 289 (I): CB 38.140 38.140 39.926 -1.786 RESID 289 (I): H 8.550 8.550 8.289 0.261 RESID 290 (S): N 121.440 121.440 120.735 0.705 RESID 290 (S): HA 4.760 4.760 4.707 0.053 RESID 290 (S): C 174.610 174.610 174.624 -0.014 RESID 290 (S): CA 57.140 57.140 56.512 0.628 RESID 290 (S): CB 64.890 64.890 66.280 -1.390 RESID 290 (S): H 8.730 8.730 8.526 0.204 RESID 291 (E): N 126.070 126.070 125.596 0.474 RESID 291 (E): HA 3.790 3.790 3.991 -0.201 RESID 291 (E): C 176.830 176.830 175.944 0.886 RESID 291 (E): CA 57.190 57.190 56.986 0.204 RESID 291 (E): CB 26.810 26.810 29.279 -2.469 RESID 291 (E): H 9.370 9.370 9.068 0.302 RESID 292 (G): N 128.350 128.350 103.284 25.066 RESID 292 (G): CA 45.340 45.340 44.959 0.381 RESID 292 (G): H 8.380 8.380 8.074 0.306 RESID 293 (E): N 119.970 119.970 120.551 -0.581 RESID 293 (E): HA 4.580 4.580 4.677 -0.097 RESID 293 (E): C 173.900 173.900 175.297 -1.397 RESID 293 (E): CA 53.980 53.980 54.640 -0.660 RESID 293 (E): CB 33.360 33.360 32.479 0.881 RESID 293 (E): H 7.670 7.670 8.133 -0.463 RESID 294 (I): N 122.950 122.950 122.042 0.908 RESID 294 (I): HA 3.830 3.830 4.364 -0.534 RESID 294 (I): C 174.750 174.750 176.001 -1.251 RESID 294 (I): CA 61.490 61.490 60.998 0.492 RESID 294 (I): CB 37.700 37.700 38.857 -1.157 RESID 294 (I): H 8.330 8.330 8.450 -0.120 RESID 295 (K): N 127.810 127.810 126.260 1.550 RESID 295 (K): HA 4.090 4.090 4.435 -0.345 RESID 295 (K): C 173.440 173.440 173.869 -0.429 RESID 295 (K): CA 52.560 52.560 53.226 -0.666 RESID 295 (K): CB 34.220 34.220 34.560 -0.340 RESID 295 (K): H 8.050 8.050 7.950 0.100 RESID 296 (Y): N 116.060 116.060 120.283 -4.223 RESID 296 (Y): HA 4.570 4.570 4.715 -0.145 RESID 296 (Y): C 175.320 175.320 175.160 0.160 RESID 296 (Y): CA 56.590 56.590 56.783 -0.193 RESID 296 (Y): CB 41.950 41.950 41.465 0.485 RESID 296 (Y): H 7.500 7.500 7.941 -0.441 RESID 297 (F): N 117.800 117.800 119.659 -1.859 RESID 297 (F): HA 4.600 4.600 4.864 -0.264 RESID 297 (F): C 175.140 175.140 174.945 0.195 RESID 297 (F): CA 57.200 57.200 57.004 0.196 RESID 297 (F): CB 41.890 41.890 41.885 0.005 RESID 297 (F): H 9.210 9.210 8.579 0.631 RESID 298 (I): N 120.690 120.690 121.001 -0.311 RESID 298 (I): HA 4.230 4.230 4.186 0.044 RESID 298 (I): C 174.580 174.580 175.756 -1.176 RESID 298 (I): CA 62.530 62.530 63.156 -0.626 RESID 298 (I): CB 38.650 38.650 39.126 -0.475 RESID 298 (I): H 8.070 8.070 8.308 -0.238 RESID 299 (D): N 114.350 114.350 118.764 -4.414 RESID 299 (D): HA 4.580 4.580 5.034 -0.454 RESID 299 (D): C 175.880 175.880 176.994 -1.114 RESID 299 (D): CA 52.640 52.640 52.473 0.167 RESID 299 (D): CB 42.550 42.550 43.504 -0.954 RESID 299 (D): H 7.600 7.600 7.902 -0.302 RESID 300 (K): N 118.010 118.010 123.205 -5.195 RESID 300 (K): HA 3.800 3.800 3.884 -0.084 RESID 300 (K): C 178.380 178.380 178.392 -0.012 RESID 300 (K): CA 60.200 60.200 60.123 0.077 RESID 300 (K): CB 32.770 32.770 32.210 0.560 RESID 300 (K): H 8.440 8.440 8.638 -0.198 RESID 301 (Q): N 121.140 121.140 118.669 2.471 RESID 301 (Q): HA 3.750 3.750 4.061 -0.311 RESID 301 (Q): C 177.530 177.530 178.104 -0.574 RESID 301 (Q): CA 59.010 59.010 58.722 0.288 RESID 301 (Q): CB 27.190 27.190 27.998 -0.808 RESID 301 (Q): H 8.310 8.310 7.901 0.409 RESID 302 (M): N 118.760 118.760 118.337 0.423 RESID 302 (M): HA 4.360 4.360 4.204 0.156 RESID 302 (M): C 179.810 179.810 178.477 1.333 RESID 302 (M): CA 59.070 59.070 59.121 -0.051 RESID 302 (M): CB 33.320 33.320 32.544 0.776 RESID 302 (M): H 8.570 8.570 7.744 0.826 RESID 303 (L): N 120.450 120.450 120.217 0.233 RESID 303 (L): HA 4.020 4.020 3.388 0.632 RESID 303 (L): CA 57.170 57.170 57.998 -0.828 RESID 303 (L): CB 41.060 41.060 41.375 -0.315 RESID 303 (L): H 7.450 7.450 7.536 -0.086 RESID 304 (R): N 121.480 121.480 118.980 2.500 RESID 304 (R): HA 3.770 3.770 3.909 -0.139 RESID 304 (R): C 178.660 178.660 178.463 0.197 RESID 304 (R): CA 60.550 60.550 60.077 0.473 RESID 304 (R): CB 30.120 30.120 29.654 0.466 RESID 304 (R): H 8.800 8.800 7.778 1.022 RESID 305 (D): N 118.130 118.130 119.058 -0.928 RESID 305 (D): HA 4.280 4.280 4.439 -0.159 RESID 305 (D): C 178.250 178.250 178.311 -0.061 RESID 305 (D): CA 57.360 57.360 57.074 0.286 RESID 305 (D): CB 40.250 40.250 40.741 -0.491 RESID 305 (D): H 8.250 8.250 7.774 0.476 RESID 306 (F): N 121.250 121.250 120.066 1.184 RESID 306 (F): HA 4.330 4.330 4.345 -0.015 RESID 306 (F): CA 60.980 60.980 60.883 0.097 RESID 306 (F): CB 41.100 41.100 39.954 1.146 RESID 306 (F): H 7.680 7.680 7.874 -0.194 RESID 307 (V): N 110.960 110.960 116.536 -5.576 RESID 307 (V): HA 3.750 3.750 3.539 0.211 RESID 307 (V): C 176.940 176.940 178.088 -1.148 RESID 307 (V): CA 63.940 63.940 65.926 -1.986 RESID 307 (V): CB 31.170 31.170 30.497 0.673 RESID 307 (V): H 8.370 8.370 8.204 0.166 RESID 308 (T): N 114.140 114.140 112.928 1.212 RESID 308 (T): HA 3.670 3.670 4.075 -0.405 RESID 308 (T): C 175.240 175.240 175.909 -0.669 RESID 308 (T): CA 66.450 66.450 64.952 1.498 RESID 308 (T): CB 69.140 69.140 68.683 0.457 RESID 308 (T): H 7.520 7.520 7.939 -0.419 RESID 309 (T): N 106.190 106.190 111.641 -5.451 RESID 309 (T): HA 4.380 4.380 4.425 -0.045 RESID 309 (T): CA 60.830 60.830 61.365 -0.535 RESID 309 (T): CB 68.580 68.580 69.630 -1.050 RESID 309 (T): H 6.740 6.740 7.595 -0.855 RESID 310 (R): N 123.090 123.090 121.967 1.123 RESID 310 (R): HA 4.730 4.730 4.780 -0.050 RESID 310 (R): C 173.670 173.670 174.184 -0.514 RESID 310 (R): CA 53.070 53.070 54.025 -0.955 RESID 310 (R): CB 31.480 31.480 31.521 -0.041 RESID 310 (R): H 7.290 7.290 7.969 -0.679 RESID 311 (P): HA 4.010 4.010 4.191 -0.181 RESID 311 (P): CA 65.900 65.900 65.718 0.182 RESID 311 (P): CB 32.260 32.260 31.775 0.485 RESID 312 (A): HA 3.950 3.950 4.102 -0.152 RESID 312 (A): CA 55.080 55.080 54.988 0.092 RESID 312 (A): CB 17.890 17.890 18.387 -0.497 RESID 313 (L): N 119.020 119.020 119.687 -0.667 RESID 313 (L): HA 3.960 3.960 4.031 -0.071 RESID 313 (L): C 178.170 178.170 178.277 -0.107 RESID 313 (L): CA 56.670 56.670 57.596 -0.926 RESID 313 (L): CB 42.860 42.860 41.897 0.963 RESID 313 (L): H 7.290 7.290 8.013 -0.723 RESID 314 (K): N 120.940 120.940 120.092 0.848 RESID 314 (K): HA 3.350 3.350 3.798 -0.448 RESID 314 (K): C 177.990 177.990 178.478 -0.488 RESID 314 (K): CA 60.450 60.450 60.286 0.164 RESID 314 (K): CB 31.270 31.270 32.199 -0.929 RESID 314 (K): H 8.420 8.420 7.600 0.820 RESID 315 (E): N 115.500 115.500 119.162 -3.662 RESID 315 (E): HA 3.880 3.880 4.043 -0.163 RESID 315 (E): C 178.490 178.490 179.616 -1.126 RESID 315 (E): CA 58.770 58.770 59.172 -0.402 RESID 315 (E): CB 29.200 29.200 29.613 -0.413 RESID 315 (E): H 7.770 7.770 7.772 -0.002 RESID 316 (L): N 116.930 116.930 120.710 -3.780 RESID 316 (L): HA 4.060 4.060 4.033 0.027 RESID 316 (L): C 179.160 179.160 178.526 0.634 RESID 316 (L): CA 56.930 56.930 57.684 -0.753 RESID 316 (L): CB 43.100 43.100 42.360 0.740 RESID 316 (L): H 7.140 7.140 7.571 -0.431 RESID 317 (L): N 113.750 113.750 116.263 -2.513 RESID 317 (L): HA 4.330 4.330 4.177 0.153 RESID 317 (L): C 176.930 176.930 178.046 -1.116 RESID 317 (L): CA 54.360 54.360 55.572 -1.212 RESID 317 (L): CB 43.060 43.060 41.509 1.551 RESID 317 (L): H 7.600 7.600 7.843 -0.243 RESID 318 (K): N 119.880 119.880 121.058 -1.178 RESID 318 (K): HA 3.790 3.790 3.764 0.026 RESID 318 (K): C 177.570 177.570 178.016 -0.446 RESID 318 (K): CA 60.640 60.640 60.536 0.104 RESID 318 (K): CB 31.770 31.770 32.229 -0.459 RESID 318 (K): H 7.750 7.750 8.197 -0.447 RESID 319 (E): N 118.990 118.990 116.417 2.573 RESID 319 (E): HA 4.110 4.110 4.137 -0.027 RESID 319 (E): C 179.240 179.240 177.479 1.761 RESID 319 (E): CA 58.860 58.860 58.150 0.710 RESID 319 (E): CB 28.880 28.880 29.413 -0.533 RESID 319 (E): H 8.110 8.110 8.553 -0.443 RESID 320 (A): N 122.960 122.960 121.137 1.823 RESID 320 (A): HA 4.080 4.080 4.158 -0.078 RESID 320 (A): C 178.910 178.910 179.121 -0.211 RESID 320 (A): CA 53.900 53.900 54.373 -0.473 RESID 320 (A): CB 18.470 18.470 19.023 -0.553 RESID 320 (A): H 8.080 8.080 7.549 0.531 RESID 321 (L): N 115.230 115.230 115.531 -0.301 RESID 321 (L): HA 4.220 4.220 4.078 0.142 RESID 321 (L): C 175.960 175.960 176.691 -0.731 RESID 321 (L): CA 54.110 54.110 55.503 -1.393 RESID 321 (L): CB 42.890 42.890 42.417 0.473 RESID 321 (L): H 7.950 7.950 7.912 0.038 RESID 322 (N): N 118.980 118.980 115.715 3.265 RESID 322 (N): HA 4.450 4.450 4.318 0.132 RESID 322 (N): CA 53.940 53.940 53.676 0.264 RESID 322 (N): CB 37.720 37.720 37.346 0.374 RESID 322 (N): H 7.790 7.790 7.570 0.220 RESID 323 (M): CA 56.300 56.300 57.655 -1.355 RESID 323 (M): CB 32.660 32.660 32.682 -0.022 RESID 324 (E): N 120.680 120.680 118.979 1.701 RESID 324 (E): HA 4.110 4.110 4.151 -0.041 RESID 324 (E): CA 56.550 56.550 56.635 -0.085 RESID 324 (E): CB 29.550 29.550 29.880 -0.330 RESID 324 (E): H 8.420 8.420 7.828 0.592 RESID 325 (R): CA 55.770 55.770 57.936 -2.166 RESID 325 (R): CB 30.930 30.930 30.395 0.535 RESID 326 (N): N 124.770 124.770 118.224 6.546 RESID 326 (N): CA 54.590 54.590 52.870 1.720 RESID 326 (N): H 7.990 7.990 8.241 -0.251 RESID 327 (N): HA 4.580 4.580 4.732 -0.152 RESID 327 (N): CA 53.390 53.390 52.089 1.301 RESID 327 (N): CB 38.720 38.720 39.984 -1.264 RESID 328 (R): N 125.770 125.770 119.352 6.418 RESID 328 (R): HA 4.010 4.010 4.467 -0.457 RESID 328 (R): CA 57.290 57.290 55.454 1.836 RESID 328 (R): CB 31.260 31.260 31.375 -0.115 RESID 328 (R): H 7.780 7.780 8.317 -0.537 N HA C CA CB H RESID 157 (N): ----- -0.789 1.599 1.274 -1.609 ----- RESID 158 (L): -2.599 -0.141 ----- 0.554 -2.627 -0.278 RESID 159 (R): ----- 0.573 -0.230 -0.920 1.521 ----- RESID 160 (L): -4.733 0.273 2.065 -1.153 -1.330 0.892 RESID 161 (I): 1.384 -0.240 0.159 0.990 0.727 0.762 RESID 162 (G): 1.565 ----- 0.875 -0.129 ----- 0.126 RESID 163 (V): 4.990 -0.522 ----- 0.786 -1.314 0.801 RESID 164 (P): ----- -0.399 ----- 0.916 -0.021 ----- RESID 165 (E): 2.962 -0.339 -0.203 0.554 -1.462 0.231 RESID 166 (S): -3.081 -0.163 ----- -0.547 -0.864 -0.255 RESID 167 (D): ----- -0.240 ----- -0.324 -0.557 ----- RESID 168 (V): -0.794 -0.109 -0.299 -0.677 0.494 0.336 RESID 169 (E): 3.545 -0.212 -1.175 -0.073 0.716 0.300 RESID 170 (N): -1.807 0.017 ----- -0.445 -0.277 -0.698 RESID 171 (G): ----- ----- ----- -0.017 ----- ----- RESID 172 (T): -1.408 0.022 -0.993 -1.364 0.190 -0.285 RESID 173 (K): 0.276 0.096 0.496 -1.162 0.080 0.135 RESID 174 (L): 1.516 -0.072 -0.791 0.190 0.715 0.282 RESID 175 (E): 0.966 -0.232 -0.390 0.725 -0.415 0.459 RESID 176 (N): 0.090 -0.169 -0.798 -0.210 -0.176 0.077 RESID 177 (T): 0.647 -0.179 -0.997 0.238 -0.902 0.181 RESID 178 (L): 0.282 -0.094 ----- -0.627 -1.175 0.130 RESID 179 (Q): -0.369 0.034 0.303 -0.407 -1.319 0.069 RESID 180 (D): 1.630 -0.106 0.428 0.146 -0.929 0.495 RESID 181 (I): 0.724 -0.278 0.826 0.458 0.207 0.461 RESID 182 (I): 2.785 -0.069 -1.012 0.560 0.039 0.753 RESID 183 (Q): 0.288 -0.324 -0.967 0.109 -0.430 0.702 RESID 184 (E): -2.302 -0.192 -1.207 -0.733 -0.062 0.128 RESID 185 (N): -1.726 -0.225 -0.923 1.181 1.040 -0.510 RESID 186 (F): -2.286 0.452 ----- -1.221 0.954 0.325 RESID 187 (P): ----- -0.069 ----- -0.685 -0.432 ----- RESID 188 (N): ----- -0.051 ----- -0.776 -0.683 ----- RESID 189 (L): 0.921 -0.149 -0.752 -0.714 -0.087 0.103 RESID 190 (A): -1.185 0.035 -0.800 -1.216 0.292 0.005 RESID 191 (R): -2.228 -0.010 -1.723 -0.915 0.119 -0.359 RESID 192 (Q): -1.110 -0.010 -1.093 -1.256 0.220 0.009 RESID 193 (A): 1.958 0.161 ----- -0.408 2.288 0.041 RESID 194 (N): ----- -0.233 ----- -0.017 -0.823 ----- RESID 195 (V): -1.482 -0.410 -0.885 0.569 -0.441 0.561 RESID 196 (Q): -3.411 -0.281 0.792 0.614 -0.354 -0.416 RESID 197 (I): 0.788 -0.252 -0.914 0.189 0.508 0.063 RESID 198 (Q): 1.490 -0.137 -0.640 -0.673 0.193 0.549 RESID 199 (E): -0.579 -0.190 -1.160 -0.302 -0.441 -0.045 RESID 200 (I): 0.038 0.177 -1.560 -0.469 -0.037 -0.102 RESID 201 (Q): -2.267 -0.210 1.449 0.277 -0.295 -0.191 RESID 202 (R): -1.336 0.127 -0.500 -0.568 -0.347 0.215 RESID 203 (T): -5.790 -0.258 ----- -1.710 0.413 -0.506 RESID 204 (P): ----- 0.077 ----- 0.275 0.752 ----- RESID 205 (Q): ----- -0.141 ----- -1.430 -0.031 ----- RESID 206 (R): -0.319 0.001 ----- -1.036 0.764 -0.431 RESID 207 (Y): ----- -0.280 ----- 0.728 -0.504 ----- RESID 210 (R): ----- ----- ----- 1.218 -0.811 ----- RESID 211 (R): ----- ----- ----- -0.454 0.157 ----- RESID 212 (A): ----- -0.052 ----- -0.100 0.303 ----- RESID 213 (T): -1.435 0.080 ----- -1.326 0.016 -0.274 RESID 214 (P): ----- -0.102 ----- -0.048 0.011 ----- RESID 215 (R): 1.794 -0.339 1.504 0.462 -0.153 0.743 RESID 216 (H): 4.036 -0.166 ----- 0.030 -0.285 0.533 RESID 217 (I): -1.619 0.084 ----- -1.321 1.818 -0.061 RESID 218 (I): -2.493 0.065 0.066 0.583 0.634 0.389 RESID 219 (V): -1.741 0.018 -1.335 -1.302 1.107 0.131 RESID 220 (R): -0.687 -0.244 0.562 -0.063 1.238 0.017 RESID 221 (F): 2.870 0.028 -1.062 0.210 0.147 0.900 RESID 222 (T): -2.428 -0.383 -0.042 -0.113 -0.722 -0.294 RESID 223 (K): -3.222 0.077 ----- -1.045 0.349 -0.120 RESID 224 (V): ----- 0.160 ----- -0.383 0.168 ----- RESID 225 (E): 0.363 0.096 -1.017 -0.526 -0.073 0.495 RESID 226 (M): -1.368 -0.129 -0.817 -1.509 -1.069 0.147 RESID 227 (K): 0.294 0.017 -0.962 -0.055 -0.819 -0.540 RESID 228 (E): -2.358 -0.103 0.585 -0.507 -0.595 -0.090 RESID 229 (K): -0.620 -0.174 0.830 1.039 0.642 0.372 RESID 230 (M): -0.420 -0.223 -1.059 -0.381 -0.653 0.304 RESID 231 (L): -0.504 -0.020 0.553 -0.255 0.066 0.169 RESID 232 (R): -0.123 -0.065 -0.013 -0.175 -0.346 0.279 RESID 233 (A): 0.413 -0.133 1.147 -0.201 -0.945 -0.119 RESID 234 (A): -0.655 -0.292 0.431 0.283 0.411 0.352 RESID 235 (R): 1.759 0.026 -0.361 -0.424 -0.669 0.144 RESID 236 (E): -0.255 -0.188 -0.613 -0.147 -0.159 0.223 RESID 237 (K): 0.333 0.098 0.243 0.002 0.345 -0.099 RESID 238 (G): 0.443 ----- -0.736 0.645 ----- -0.234 RESID 239 (R): 0.885 -0.173 -0.097 0.235 -0.818 -0.367 RESID 240 (V): -0.200 -0.523 0.247 0.181 -0.746 0.085 RESID 241 (T): -1.951 0.084 0.471 -0.583 1.252 0.434 RESID 242 (L): -5.821 -0.187 ----- -0.154 0.109 -0.049 RESID 243 (K): ----- -0.195 ----- -1.262 -1.797 2.501 RESID 244 (G): 26.142 ----- -1.573 -0.030 ----- 0.887 RESID 245 (K): 0.983 -0.155 ----- -0.344 -0.751 -0.062 RESID 246 (P): ----- 0.003 ----- 0.745 0.393 ----- RESID 247 (I): 1.281 -0.041 -0.312 0.328 -0.033 0.200 RESID 248 (R): -1.744 -0.155 -0.766 0.026 0.323 0.199 RESID 249 (L): 0.266 -0.074 -1.188 -0.191 -0.054 -0.005 RESID 250 (T): 0.062 -0.161 -0.203 -1.347 -0.308 0.252 RESID 251 (V): 2.486 0.033 0.436 0.848 -1.255 -0.177 RESID 252 (D): ----- -0.470 ----- 1.912 2.114 ----- RESID 254 (S): ----- -0.348 ----- -0.524 0.127 ----- RESID 255 (A): ----- -0.157 ----- 0.528 -0.952 ----- RESID 256 (E): 0.031 -0.040 0.293 -0.107 -0.383 -0.068 RESID 257 (T): 3.470 -0.081 -0.723 -0.741 -0.457 0.291 RESID 258 (L): 1.754 -0.084 ----- 0.331 0.252 0.635 RESID 259 (Q): 0.364 0.032 -0.594 -0.528 -1.090 0.213 RESID 260 (A): 0.103 -0.036 0.524 -0.300 -0.023 -0.118 RESID 261 (R): -1.025 -0.269 0.595 1.065 -0.419 0.384 RESID 262 (R): 2.243 -0.179 0.877 0.573 -0.200 0.139 RESID 263 (E): -0.939 -0.085 -0.996 -0.851 0.244 0.095 RESID 264 (W): -4.888 0.274 -0.861 -1.019 2.870 -0.825 RESID 265 (G): -1.236 ----- -0.571 1.064 ----- -0.101 RESID 266 (P): ----- 0.043 ----- -0.117 0.504 ----- RESID 267 (I): 0.045 -0.284 -1.589 0.044 0.876 -0.149 RESID 268 (F): 0.465 -0.538 -0.627 -0.289 0.662 0.663 RESID 269 (N): -2.755 -0.107 0.172 -0.508 -0.728 0.565 RESID 270 (I): 0.145 0.108 -0.386 -0.787 1.047 -0.501 RESID 271 (L): -2.506 0.180 0.244 -0.961 0.096 -0.002 RESID 272 (K): 0.803 -0.030 1.595 -1.272 0.161 0.980 RESID 273 (E): 0.980 -0.126 -1.175 -0.315 -0.286 0.082 RESID 274 (K): -1.266 -0.089 -0.822 -1.736 -1.207 -0.171 RESID 275 (N): -3.756 0.270 0.143 0.443 -0.513 -0.466 RESID 276 (F): -1.185 -0.166 -2.198 1.188 -1.166 0.051 RESID 277 (Q): -2.289 -0.175 -1.494 0.688 -0.454 0.119 RESID 278 (P): ----- 0.703 ----- -0.975 1.283 ----- RESID 279 (R): -3.879 -0.442 -0.392 0.385 -0.095 -0.062 RESID 280 (I): 2.318 -0.170 -0.347 -0.034 -0.806 0.174 RESID 281 (S): 2.300 -0.150 -0.154 0.420 -0.679 0.625 RESID 282 (Y): -4.270 0.061 ----- -0.541 0.029 -0.207 RESID 283 (P): ----- 0.223 ----- 0.278 0.535 ----- RESID 284 (A): 8.913 -0.258 -0.331 -0.089 0.069 0.302 RESID 285 (K): 2.084 0.357 0.460 -0.118 -0.251 0.873 RESID 286 (L): 1.240 0.051 0.266 0.096 -1.658 -0.001 RESID 287 (S): -0.206 0.426 0.758 -0.821 1.495 0.632 RESID 288 (F): -5.204 -0.660 -1.242 0.533 -3.284 -0.061 RESID 289 (I): -1.028 -0.373 0.906 -0.306 -1.786 0.261 RESID 290 (S): 0.705 0.053 -0.014 0.628 -1.390 0.204 RESID 291 (E): 0.474 -0.201 0.886 0.204 -2.469 0.302 RESID 292 (G): 25.066 ----- ----- 0.381 ----- 0.306 RESID 293 (E): -0.581 -0.097 -1.397 -0.660 0.881 -0.463 RESID 294 (I): 0.908 -0.534 -1.251 0.492 -1.157 -0.120 RESID 295 (K): 1.550 -0.345 -0.429 -0.666 -0.340 0.100 RESID 296 (Y): -4.223 -0.145 0.160 -0.193 0.485 -0.441 RESID 297 (F): -1.859 -0.264 0.195 0.196 0.005 0.631 RESID 298 (I): -0.311 0.044 -1.176 -0.626 -0.475 -0.238 RESID 299 (D): -4.414 -0.454 -1.114 0.167 -0.954 -0.302 RESID 300 (K): -5.195 -0.084 -0.012 0.077 0.560 -0.198 RESID 301 (Q): 2.471 -0.311 -0.574 0.288 -0.808 0.409 RESID 302 (M): 0.423 0.156 1.333 -0.051 0.776 0.826 RESID 303 (L): 0.233 0.632 ----- -0.828 -0.315 -0.086 RESID 304 (R): 2.500 -0.139 0.197 0.473 0.466 1.022 RESID 305 (D): -0.928 -0.159 -0.061 0.286 -0.491 0.476 RESID 306 (F): 1.184 -0.015 ----- 0.097 1.146 -0.194 RESID 307 (V): -5.576 0.211 -1.148 -1.986 0.673 0.166 RESID 308 (T): 1.212 -0.405 -0.669 1.498 0.457 -0.419 RESID 309 (T): -5.451 -0.045 ----- -0.535 -1.050 -0.855 RESID 310 (R): 1.123 -0.050 -0.514 -0.955 -0.041 -0.679 RESID 311 (P): ----- -0.181 ----- 0.182 0.485 ----- RESID 312 (A): ----- -0.152 ----- 0.092 -0.497 ----- RESID 313 (L): -0.667 -0.071 -0.107 -0.926 0.963 -0.723 RESID 314 (K): 0.848 -0.448 -0.488 0.164 -0.929 0.820 RESID 315 (E): -3.662 -0.163 -1.126 -0.402 -0.413 -0.002 RESID 316 (L): -3.780 0.027 0.634 -0.753 0.740 -0.431 RESID 317 (L): -2.513 0.153 -1.116 -1.212 1.551 -0.243 RESID 318 (K): -1.178 0.026 -0.446 0.104 -0.459 -0.447 RESID 319 (E): 2.573 -0.027 1.761 0.710 -0.533 -0.443 RESID 320 (A): 1.823 -0.078 -0.211 -0.473 -0.553 0.531 RESID 321 (L): -0.301 0.142 -0.731 -1.393 0.473 0.038 RESID 322 (N): 3.265 0.132 ----- 0.264 0.374 0.220 RESID 323 (M): ----- ----- ----- -1.355 -0.022 ----- RESID 324 (E): 1.701 -0.041 ----- -0.085 -0.330 0.592 RESID 325 (R): ----- ----- ----- -2.166 0.535 ----- RESID 326 (N): 6.546 ----- ----- 1.720 ----- -0.251 RESID 327 (N): ----- -0.152 ----- 1.301 -1.264 ----- RESID 328 (R): 6.418 -0.457 ----- 1.836 -0.115 -0.537 DATA CS_STAT_INFO N RMS: 3.932 ppm Count: 140 Average Difference: -0.100 +/- 3.945 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 172 Average Difference: 0.077 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 117 Average Difference: 0.267 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 170 Average Difference: 0.152 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 162 Average Difference: 0.120 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 141 Average Difference: -0.116 +/- 0.453 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.237 0.033 RESID 157 (N): HA 5.120 5.120 5.922 -0.802 RESID 157 (N): C 175.250 175.250 173.732 1.518 RESID 157 (N): CA 52.680 52.680 52.048 0.632 RESID 157 (N): CB 40.270 40.270 41.706 -1.435 RESID 158 (L): N 120.760 120.760 122.834 -2.074 RESID 158 (L): HA 4.630 4.630 4.763 -0.133 RESID 158 (L): CA 54.780 54.780 53.758 1.022 RESID 158 (L): CB 44.390 44.390 46.291 -1.901 RESID 158 (L): H 8.760 8.760 9.127 -0.367 RESID 159 (R): HA 5.330 5.330 4.752 0.578 RESID 159 (R): C 174.330 174.330 174.585 -0.255 RESID 159 (R): CA 54.020 54.020 54.910 -0.890 RESID 159 (R): CB 33.450 33.450 31.881 1.569 RESID 160 (L): N 122.550 122.550 127.209 -4.659 RESID 160 (L): HA 5.050 5.050 4.782 0.268 RESID 160 (L): C 176.470 176.470 174.385 2.085 RESID 160 (L): CA 52.990 52.990 54.173 -1.183 RESID 160 (L): CB 43.380 43.380 44.936 -1.556 RESID 160 (L): H 9.360 9.360 8.410 0.950 RESID 161 (I): N 127.980 127.980 126.488 1.492 RESID 161 (I): HA 3.920 3.920 4.173 -0.253 RESID 161 (I): C 175.320 175.320 175.099 0.221 RESID 161 (I): CA 61.620 61.620 60.651 0.969 RESID 161 (I): CB 40.410 40.410 39.642 0.768 RESID 161 (I): H 9.240 9.240 8.507 0.733 RESID 162 (G): N 115.560 115.560 113.859 1.701 RESID 162 (G): C 174.730 174.730 173.978 0.752 RESID 162 (G): CA 44.590 44.590 44.930 -0.340 RESID 162 (G): H 8.920 8.920 8.662 0.258 RESID 163 (V): N 125.950 125.950 121.697 4.253 RESID 163 (V): HA 3.840 3.840 4.385 -0.545 RESID 163 (V): CA 60.420 60.420 59.381 1.039 RESID 163 (V): CB 30.810 30.810 32.072 -1.262 RESID 163 (V): H 8.840 8.840 8.081 0.759 RESID 164 (P): HA 4.050 4.050 4.408 -0.358 RESID 164 (P): CA 63.600 63.600 63.039 0.560 RESID 164 (P): CB 32.150 32.150 32.219 -0.069 RESID 165 (E): N 123.600 123.600 121.031 2.569 RESID 165 (E): HA 4.270 4.270 4.595 -0.325 RESID 165 (E): C 176.190 176.190 176.535 -0.345 RESID 165 (E): CA 56.420 56.420 55.717 0.703 RESID 165 (E): CB 29.980 29.980 31.388 -1.408 RESID 165 (E): H 8.650 8.650 8.385 0.265 RESID 166 (S): N 117.060 117.060 115.471 1.589 RESID 166 (S): HA 4.520 4.520 4.734 -0.214 RESID 166 (S): CA 57.080 57.080 57.667 -0.587 RESID 166 (S): CB 64.540 64.540 65.309 -0.769 RESID 166 (S): H 8.570 8.570 8.564 0.006 RESID 167 (D): HA 4.240 4.240 4.482 -0.242 RESID 167 (D): CA 55.900 55.900 56.542 -0.642 RESID 167 (D): CB 40.350 40.350 40.699 -0.349 RESID 168 (V): N 114.670 114.670 114.477 0.193 RESID 168 (V): HA 4.110 4.110 4.273 -0.163 RESID 168 (V): C 175.330 175.330 175.746 -0.416 RESID 168 (V): CA 60.990 60.990 61.291 -0.301 RESID 168 (V): CB 31.920 31.920 32.008 -0.088 RESID 168 (V): H 7.670 7.670 7.378 0.292 RESID 169 (E): N 124.450 124.450 121.587 2.863 RESID 169 (E): HA 3.900 3.900 4.133 -0.233 RESID 169 (E): C 174.200 174.200 175.524 -1.324 RESID 169 (E): CA 57.700 57.700 57.571 0.130 RESID 169 (E): CB 31.530 31.530 30.425 1.105 RESID 169 (E): H 7.900 7.900 7.645 0.255 RESID 170 (N): N 121.180 121.180 122.419 -1.239 RESID 170 (N): HA 4.810 4.810 4.767 0.043 RESID 170 (N): CA 51.390 51.390 52.289 -0.899 RESID 170 (N): CB 39.120 39.120 39.806 -0.687 RESID 170 (N): H 7.230 7.230 8.031 -0.801 RESID 171 (G): CA 47.640 47.640 47.361 0.279 RESID 172 (T): N 117.710 117.710 116.540 1.170 RESID 172 (T): HA 3.940 3.940 3.963 -0.023 RESID 172 (T): C 175.870 175.870 176.916 -1.046 RESID 172 (T): CA 65.440 65.440 66.278 -0.838 RESID 172 (T): CB 68.690 68.690 68.234 0.456 RESID 172 (T): H 7.810 7.810 8.226 -0.416 RESID 173 (K): N 122.140 122.140 121.920 0.220 RESID 173 (K): HA 4.090 4.090 4.074 0.016 RESID 173 (K): C 179.550 179.550 179.494 0.056 RESID 173 (K): CA 58.490 58.490 59.341 -0.851 RESID 173 (K): CB 32.340 32.340 32.084 0.256 RESID 173 (K): H 8.060 8.060 7.536 0.524 RESID 174 (L): N 121.140 121.140 120.026 1.114 RESID 174 (L): HA 3.880 3.880 3.961 -0.081 RESID 174 (L): C 178.410 178.410 179.066 -0.656 RESID 174 (L): CA 58.160 58.160 57.944 0.216 RESID 174 (L): CB 42.330 42.330 41.635 0.695 RESID 174 (L): H 8.220 8.220 8.055 0.165 RESID 175 (E): N 119.870 119.870 118.799 1.071 RESID 175 (E): HA 3.640 3.640 3.867 -0.227 RESID 175 (E): C 178.860 178.860 179.261 -0.401 RESID 175 (E): CA 60.410 60.410 59.650 0.760 RESID 175 (E): CB 28.870 28.870 29.245 -0.375 RESID 175 (E): H 8.440 8.440 7.952 0.488 RESID 176 (N): N 118.290 118.290 118.205 0.085 RESID 176 (N): HA 4.330 4.330 4.498 -0.168 RESID 176 (N): C 177.110 177.110 177.889 -0.779 RESID 176 (N): CA 55.810 55.810 56.037 -0.227 RESID 176 (N): CB 37.860 37.860 37.969 -0.109 RESID 176 (N): H 8.100 8.100 8.078 0.022 RESID 177 (T): N 119.380 119.380 118.421 0.959 RESID 177 (T): HA 3.880 3.880 4.105 -0.225 RESID 177 (T): C 175.580 175.580 176.578 -0.998 RESID 177 (T): CA 66.790 66.790 66.794 -0.004 RESID 177 (T): CB 67.950 67.950 68.612 -0.662 RESID 177 (T): H 8.260 8.260 8.083 0.177 RESID 178 (L): N 121.970 121.970 121.768 0.202 RESID 178 (L): HA 3.900 3.900 3.986 -0.086 RESID 178 (L): CA 57.640 57.640 58.457 -0.817 RESID 178 (L): CB 40.560 40.560 41.765 -1.205 RESID 178 (L): H 7.850 7.850 7.683 0.167 RESID 179 (Q): N 118.290 118.290 118.656 -0.366 RESID 179 (Q): HA 3.950 3.950 3.916 0.034 RESID 179 (Q): C 178.520 178.520 178.219 0.301 RESID 179 (Q): CA 58.960 58.960 59.382 -0.422 RESID 179 (Q): CB 27.090 27.090 28.409 -1.319 RESID 179 (Q): H 7.930 7.930 7.824 0.106 RESID 180 (D): N 121.570 121.570 119.912 1.658 RESID 180 (D): HA 4.300 4.300 4.405 -0.105 RESID 180 (D): C 179.320 179.320 178.902 0.418 RESID 180 (D): CA 57.470 57.470 57.316 0.154 RESID 180 (D): CB 39.560 39.560 40.485 -0.925 RESID 180 (D): H 8.450 8.450 7.969 0.481 RESID 181 (I): N 121.280 121.280 120.576 0.704 RESID 181 (I): HA 3.340 3.340 3.618 -0.278 RESID 181 (I): C 179.000 179.000 178.154 0.846 RESID 181 (I): CA 65.760 65.760 65.357 0.403 RESID 181 (I): CB 38.060 38.060 37.879 0.181 RESID 181 (I): H 8.150 8.150 7.673 0.477 RESID 182 (I): N 122.660 122.660 119.777 2.883 RESID 182 (I): HA 3.630 3.630 3.723 -0.093 RESID 182 (I): C 177.360 177.360 178.402 -1.042 RESID 182 (I): CA 66.280 66.280 65.689 0.591 RESID 182 (I): CB 37.650 37.650 37.614 0.036 RESID 182 (I): H 8.330 8.330 7.611 0.719 RESID 183 (Q): N 118.280 118.280 118.042 0.238 RESID 183 (Q): HA 3.700 3.700 4.020 -0.320 RESID 183 (Q): C 177.200 177.200 178.210 -1.010 RESID 183 (Q): CA 58.800 58.800 58.719 0.080 RESID 183 (Q): CB 28.150 28.150 28.558 -0.408 RESID 183 (Q): H 8.500 8.500 7.820 0.680 RESID 184 (E): N 116.240 116.240 118.185 -1.945 RESID 184 (E): HA 3.870 3.870 4.073 -0.203 RESID 184 (E): C 176.710 176.710 177.723 -1.013 RESID 184 (E): CA 58.080 58.080 58.599 -0.519 RESID 184 (E): CB 29.910 29.910 29.877 0.033 RESID 184 (E): H 8.040 8.040 7.905 0.135 RESID 185 (N): N 111.370 111.370 113.475 -2.105 RESID 185 (N): HA 4.450 4.450 4.680 -0.230 RESID 185 (N): C 173.760 173.760 175.159 -1.399 RESID 185 (N): CA 54.800 54.800 53.468 1.332 RESID 185 (N): CB 41.800 41.800 40.826 0.974 RESID 185 (N): H 7.110 7.110 7.607 -0.497 RESID 186 (F): N 117.200 117.200 119.246 -2.046 RESID 186 (F): HA 5.490 5.490 5.038 0.452 RESID 186 (F): CA 52.530 52.530 54.072 -1.542 RESID 186 (F): CB 38.990 38.990 38.171 0.819 RESID 186 (F): H 8.490 8.490 8.059 0.431 RESID 187 (P): HA 4.140 4.140 4.258 -0.118 RESID 187 (P): CA 65.140 65.140 65.833 -0.693 RESID 187 (P): CB 31.470 31.470 32.042 -0.572 RESID 188 (N): HA 4.430 4.430 4.446 -0.016 RESID 188 (N): CA 55.450 55.450 56.312 -0.862 RESID 188 (N): CB 37.420 37.420 37.905 -0.485 RESID 189 (L): N 121.260 121.260 120.658 0.602 RESID 189 (L): HA 4.060 4.060 3.960 0.100 RESID 189 (L): C 178.180 178.180 178.746 -0.566 RESID 189 (L): CA 56.850 56.850 57.899 -1.049 RESID 189 (L): CB 41.830 41.830 41.876 -0.046 RESID 189 (L): H 7.710 7.710 7.642 0.068 RESID 190 (A): N 120.060 120.060 121.057 -0.997 RESID 190 (A): HA 4.060 4.060 4.023 0.037 RESID 190 (A): C 178.270 178.270 178.818 -0.548 RESID 190 (A): CA 53.730 53.730 54.877 -1.147 RESID 190 (A): CB 18.650 18.650 18.248 0.402 RESID 190 (A): H 7.790 7.790 7.792 -0.002 RESID 191 (R): N 115.850 115.850 117.819 -1.969 RESID 191 (R): HA 4.110 4.110 4.078 0.032 RESID 191 (R): C 177.200 177.200 178.958 -1.758 RESID 191 (R): CA 57.280 57.280 58.575 -1.294 RESID 191 (R): CB 30.360 30.360 30.436 -0.076 RESID 191 (R): H 7.490 7.490 7.782 -0.292 RESID 192 (Q): N 117.100 117.100 117.553 -0.453 RESID 192 (Q): HA 4.110 4.110 4.138 -0.028 RESID 192 (Q): C 175.680 175.680 176.935 -1.255 RESID 192 (Q): CA 56.530 56.530 56.946 -0.416 RESID 192 (Q): CB 29.280 29.280 28.946 0.334 RESID 192 (Q): H 7.740 7.740 7.716 0.024 RESID 193 (A): N 120.830 120.830 121.469 -0.639 RESID 193 (A): HA 4.160 4.160 4.014 0.146 RESID 193 (A): CA 52.540 52.540 52.766 -0.226 RESID 193 (A): CB 19.200 19.200 17.018 2.182 RESID 193 (A): H 7.920 7.920 7.930 -0.010 RESID 194 (N): HA 4.560 4.560 4.725 -0.165 RESID 194 (N): CA 53.010 53.010 52.815 0.195 RESID 194 (N): CB 38.280 38.280 38.741 -0.461 RESID 195 (V): N 119.820 119.820 121.103 -1.283 RESID 195 (V): HA 3.890 3.890 4.263 -0.373 RESID 195 (V): C 174.930 174.930 175.089 -0.159 RESID 195 (V): CA 62.620 62.620 61.895 0.725 RESID 195 (V): CB 31.960 31.960 32.395 -0.435 RESID 195 (V): H 8.180 8.180 7.567 0.613 RESID 196 (Q): N 124.940 124.940 128.523 -3.583 RESID 196 (Q): HA 4.470 4.470 4.739 -0.269 RESID 196 (Q): C 175.260 175.260 174.577 0.683 RESID 196 (Q): CA 55.150 55.150 54.556 0.595 RESID 196 (Q): CB 30.410 30.410 31.002 -0.592 RESID 196 (Q): H 8.130 8.130 8.356 -0.226 RESID 197 (I): N 125.340 125.340 127.240 -1.900 RESID 197 (I): HA 3.940 3.940 4.136 -0.196 RESID 197 (I): C 175.050 175.050 175.386 -0.336 RESID 197 (I): CA 61.150 61.150 61.040 0.110 RESID 197 (I): CB 39.650 39.650 39.322 0.328 RESID 197 (I): H 8.900 8.900 8.829 0.071 RESID 198 (Q): N 126.980 126.980 128.397 -1.417 RESID 198 (Q): HA 4.180 4.180 4.272 -0.092 RESID 198 (Q): C 175.360 175.360 175.530 -0.170 RESID 198 (Q): CA 56.700 56.700 57.052 -0.352 RESID 198 (Q): CB 30.360 30.360 30.912 -0.552 RESID 198 (Q): H 9.020 9.020 8.595 0.425 RESID 199 (E): N 116.650 116.650 116.400 0.250 RESID 199 (E): HA 4.420 4.420 4.589 -0.169 RESID 199 (E): C 172.930 172.930 173.690 -0.760 RESID 199 (E): CA 55.470 55.470 56.222 -0.752 RESID 199 (E): CB 33.650 33.650 33.371 0.279 RESID 199 (E): H 7.570 7.570 7.587 -0.017 RESID 200 (I): N 122.690 122.690 124.008 -1.318 RESID 200 (I): HA 5.050 5.050 4.900 0.150 RESID 200 (I): C 172.540 172.540 174.512 -1.972 RESID 200 (I): CA 59.770 59.770 60.364 -0.594 RESID 200 (I): CB 40.760 40.760 40.970 -0.210 RESID 200 (I): H 8.460 8.460 8.660 -0.200 RESID 201 (Q): N 120.700 120.700 123.360 -2.660 RESID 201 (Q): HA 4.550 4.550 4.690 -0.140 RESID 201 (Q): C 174.830 174.830 173.501 1.329 RESID 201 (Q): CA 54.680 54.680 54.408 0.272 RESID 201 (Q): CB 32.480 32.480 33.837 -1.357 RESID 201 (Q): H 8.240 8.240 8.336 -0.096 RESID 202 (R): N 121.290 121.290 121.601 -0.311 RESID 202 (R): HA 4.890 4.890 4.735 0.155 RESID 202 (R): C 175.650 175.650 175.890 -0.240 RESID 202 (R): CA 55.380 55.380 55.582 -0.202 RESID 202 (R): CB 30.700 30.700 31.732 -1.032 RESID 202 (R): H 8.790 8.790 8.631 0.159 RESID 203 (T): N 115.260 115.260 119.819 -4.559 RESID 203 (T): HA 4.560 4.560 4.867 -0.307 RESID 203 (T): CA 56.920 56.920 58.843 -1.923 RESID 203 (T): CB 71.090 71.090 71.299 -0.209 RESID 203 (T): H 8.110 8.110 8.533 -0.423 RESID 204 (P): HA 4.820 4.820 4.699 0.121 RESID 204 (P): CA 62.930 62.930 62.499 0.431 RESID 204 (P): CB 34.070 34.070 33.227 0.842 RESID 205 (Q): HA 3.870 3.870 4.014 -0.144 RESID 205 (Q): CA 58.040 58.040 59.278 -1.238 RESID 205 (Q): CB 28.940 28.940 28.827 0.113 RESID 206 (R): N 117.790 117.790 117.673 0.117 RESID 206 (R): HA 4.310 4.310 4.259 0.051 RESID 206 (R): CA 55.110 55.110 56.799 -1.689 RESID 206 (R): CB 31.260 31.260 29.975 1.285 RESID 206 (R): H 7.640 7.640 8.280 -0.640 RESID 207 (Y): HA 4.290 4.290 4.468 -0.178 RESID 207 (Y): CA 57.400 57.400 58.280 -0.880 RESID 207 (Y): CB 38.950 38.950 39.253 -0.303 RESID 210 (R): CA 58.800 58.800 58.033 0.767 RESID 210 (R): CB 29.770 29.770 29.834 -0.064 RESID 211 (R): CA 55.850 55.850 58.313 -2.463 RESID 211 (R): CB 30.960 30.960 29.518 1.442 RESID 212 (A): HA 4.180 4.180 4.513 -0.333 RESID 212 (A): CA 53.280 53.280 52.657 0.623 RESID 212 (A): CB 19.420 19.420 20.377 -0.957 RESID 213 (T): N 110.780 110.780 112.732 -1.952 RESID 213 (T): HA 4.590 4.590 4.828 -0.238 RESID 213 (T): CA 58.410 58.410 58.621 -0.211 RESID 213 (T): CB 69.580 69.580 69.797 -0.217 RESID 213 (T): H 7.390 7.390 7.864 -0.474 RESID 214 (P): HA 4.430 4.430 4.425 0.005 RESID 214 (P): CA 62.370 62.370 62.745 -0.375 RESID 214 (P): CB 32.860 32.860 32.396 0.464 RESID 215 (R): N 123.370 123.370 121.951 1.419 RESID 215 (R): HA 4.070 4.070 4.412 -0.342 RESID 215 (R): C 178.150 178.150 176.460 1.690 RESID 215 (R): CA 56.830 56.830 55.822 1.008 RESID 215 (R): CB 31.130 31.130 31.516 -0.386 RESID 215 (R): H 9.080 9.080 8.273 0.807 RESID 216 (H): N 122.770 122.770 118.652 4.118 RESID 216 (H): HA 4.680 4.680 4.792 -0.112 RESID 216 (H): CA 55.150 55.150 55.249 -0.099 RESID 216 (H): CB 32.350 32.350 32.466 -0.116 RESID 216 (H): H 8.970 8.970 7.984 0.986 RESID 217 (I): N 119.380 119.380 120.779 -1.399 RESID 217 (I): HA 4.560 4.560 4.525 0.035 RESID 217 (I): CA 59.680 59.680 60.962 -1.282 RESID 217 (I): CB 41.330 41.330 39.429 1.901 RESID 217 (I): H 8.240 8.240 8.273 -0.033 RESID 218 (I): N 124.610 124.610 127.587 -2.977 RESID 218 (I): HA 4.890 4.890 4.868 0.022 RESID 218 (I): C 175.090 175.090 174.985 0.105 RESID 218 (I): CA 58.820 58.820 58.309 0.511 RESID 218 (I): CB 39.100 39.100 38.359 0.741 RESID 218 (I): H 8.990 8.990 8.535 0.455 RESID 219 (V): N 125.660 125.660 127.239 -1.579 RESID 219 (V): HA 4.370 4.370 4.338 0.032 RESID 219 (V): C 173.230 173.230 174.214 -0.984 RESID 219 (V): CA 60.060 60.060 60.859 -0.799 RESID 219 (V): CB 34.560 34.560 33.661 0.899 RESID 219 (V): H 8.790 8.790 8.632 0.158 RESID 220 (R): N 126.240 126.240 127.304 -1.064 RESID 220 (R): HA 4.670 4.670 5.077 -0.407 RESID 220 (R): C 175.790 175.790 174.706 1.084 RESID 220 (R): CA 54.390 54.390 54.573 -0.183 RESID 220 (R): CB 32.380 32.380 32.274 0.106 RESID 220 (R): H 8.640 8.640 8.527 0.113 RESID 221 (F): N 126.560 126.560 126.161 0.399 RESID 221 (F): HA 4.790 4.790 4.717 0.073 RESID 221 (F): C 175.590 175.590 176.511 -0.921 RESID 221 (F): CA 58.290 58.290 58.301 -0.011 RESID 221 (F): CB 40.760 40.760 40.790 -0.030 RESID 221 (F): H 9.250 9.250 8.520 0.730 RESID 222 (T): N 114.780 114.780 116.883 -2.103 RESID 222 (T): HA 3.900 3.900 4.135 -0.235 RESID 222 (T): C 174.910 174.910 175.210 -0.300 RESID 222 (T): CA 65.610 65.610 65.612 -0.002 RESID 222 (T): CB 68.390 68.390 69.158 -0.768 RESID 222 (T): H 8.290 8.290 8.436 -0.146 RESID 223 (K): N 118.710 118.710 121.885 -3.175 RESID 223 (K): HA 4.740 4.740 4.646 0.094 RESID 223 (K): CA 54.130 54.130 55.055 -0.925 RESID 223 (K): CB 33.910 33.910 33.643 0.267 RESID 223 (K): H 7.900 7.900 8.090 -0.190 RESID 224 (V): HA 3.800 3.800 3.607 0.193 RESID 224 (V): CA 65.400 65.400 65.817 -0.417 RESID 224 (V): CB 31.490 31.490 31.438 0.052 RESID 225 (E): N 120.080 120.080 120.015 0.065 RESID 225 (E): HA 4.060 4.060 3.942 0.118 RESID 225 (E): C 178.150 178.150 179.029 -0.879 RESID 225 (E): CA 58.950 58.950 59.487 -0.537 RESID 225 (E): CB 28.640 28.640 29.095 -0.455 RESID 225 (E): H 9.190 9.190 8.528 0.662 RESID 226 (M): N 118.130 118.130 119.444 -1.314 RESID 226 (M): HA 3.900 3.900 4.008 -0.108 RESID 226 (M): C 176.870 176.870 177.584 -0.714 RESID 226 (M): CA 57.190 57.190 58.564 -1.374 RESID 226 (M): CB 31.280 31.280 32.308 -1.028 RESID 226 (M): H 7.470 7.470 7.357 0.113 RESID 227 (K): N 119.370 119.370 119.066 0.304 RESID 227 (K): HA 3.390 3.390 3.333 0.057 RESID 227 (K): C 177.370 177.370 178.307 -0.937 RESID 227 (K): CA 59.480 59.480 59.523 -0.043 RESID 227 (K): CB 31.260 31.260 32.061 -0.801 RESID 227 (K): H 6.980 6.980 7.540 -0.560 RESID 228 (E): N 116.640 116.640 118.977 -2.337 RESID 228 (E): HA 3.810 3.810 3.915 -0.105 RESID 228 (E): C 179.260 179.260 178.445 0.815 RESID 228 (E): CA 58.960 58.960 59.480 -0.520 RESID 228 (E): CB 28.920 28.920 29.461 -0.541 RESID 228 (E): H 7.660 7.660 7.772 -0.112 RESID 229 (K): N 118.920 118.920 119.434 -0.514 RESID 229 (K): HA 3.740 3.740 3.892 -0.152 RESID 229 (K): C 179.450 179.450 178.624 0.826 RESID 229 (K): CA 59.730 59.730 59.226 0.504 RESID 229 (K): CB 32.560 32.560 32.212 0.348 RESID 229 (K): H 7.930 7.930 7.549 0.381 RESID 230 (M): N 119.030 119.030 119.461 -0.431 RESID 230 (M): HA 3.480 3.480 3.722 -0.242 RESID 230 (M): C 176.880 176.880 178.023 -1.143 RESID 230 (M): CA 58.520 58.520 58.746 -0.226 RESID 230 (M): CB 31.590 31.590 32.325 -0.735 RESID 230 (M): H 7.740 7.740 7.512 0.228 RESID 231 (L): N 118.880 118.880 119.243 -0.363 RESID 231 (L): HA 3.760 3.760 3.783 -0.023 RESID 231 (L): C 179.130 179.130 178.604 0.526 RESID 231 (L): CA 57.710 57.710 57.911 -0.202 RESID 231 (L): CB 41.520 41.520 41.452 0.068 RESID 231 (L): H 7.840 7.840 7.762 0.078 RESID 232 (R): N 119.170 119.170 119.374 -0.204 RESID 232 (R): HA 3.770 3.770 3.835 -0.065 RESID 232 (R): C 178.200 178.200 178.197 0.003 RESID 232 (R): CA 59.360 59.360 59.543 -0.183 RESID 232 (R): CB 29.720 29.720 30.064 -0.344 RESID 232 (R): H 8.080 8.080 7.908 0.172 RESID 233 (A): N 121.390 121.390 120.681 0.709 RESID 233 (A): HA 3.890 3.890 3.948 -0.058 RESID 233 (A): C 180.430 180.430 179.379 1.051 RESID 233 (A): CA 54.560 54.560 54.805 -0.245 RESID 233 (A): CB 16.910 16.910 17.625 -0.715 RESID 233 (A): H 7.580 7.580 7.734 -0.154 RESID 234 (A): N 120.730 120.730 121.375 -0.645 RESID 234 (A): HA 3.950 3.950 4.278 -0.328 RESID 234 (A): C 179.950 179.950 179.516 0.434 RESID 234 (A): CA 55.420 55.420 55.139 0.281 RESID 234 (A): CB 18.890 18.890 18.488 0.402 RESID 234 (A): H 8.000 8.000 7.666 0.334 RESID 235 (R): N 120.080 120.080 118.182 1.898 RESID 235 (R): HA 3.970 3.970 3.953 0.017 RESID 235 (R): C 178.900 178.900 179.024 -0.124 RESID 235 (R): CA 59.090 59.090 59.289 -0.200 RESID 235 (R): CB 29.500 29.500 30.229 -0.729 RESID 235 (R): H 8.140 8.140 7.939 0.201 RESID 236 (E): N 118.410 118.410 118.652 -0.242 RESID 236 (E): HA 3.910 3.910 4.147 -0.237 RESID 236 (E): C 178.010 178.010 178.541 -0.531 RESID 236 (E): CA 58.490 58.490 58.714 -0.224 RESID 236 (E): CB 29.440 29.440 29.543 -0.103 RESID 236 (E): H 8.040 8.040 7.812 0.228 RESID 237 (K): N 118.720 118.720 117.796 0.924 RESID 237 (K): HA 4.200 4.200 4.107 0.093 RESID 237 (K): C 178.260 178.260 178.122 0.138 RESID 237 (K): CA 57.780 57.780 57.703 0.076 RESID 237 (K): CB 33.480 33.480 33.138 0.342 RESID 237 (K): H 7.820 7.820 7.888 -0.068 RESID 238 (G): N 107.260 107.260 106.508 0.752 RESID 238 (G): C 172.950 172.950 173.974 -1.024 RESID 238 (G): CA 46.010 46.010 45.493 0.517 RESID 238 (G): H 8.000 8.000 8.229 -0.229 RESID 239 (R): N 121.760 121.760 120.529 1.231 RESID 239 (R): HA 4.320 4.320 4.523 -0.203 RESID 239 (R): C 173.520 173.520 173.675 -0.155 RESID 239 (R): CA 55.630 55.630 55.548 0.082 RESID 239 (R): CB 31.420 31.420 32.227 -0.807 RESID 239 (R): H 7.410 7.410 7.791 -0.381 RESID 240 (V): N 126.490 126.490 127.585 -1.095 RESID 240 (V): HA 4.130 4.130 4.702 -0.572 RESID 240 (V): C 175.120 175.120 174.481 0.639 RESID 240 (V): CA 60.780 60.780 60.981 -0.201 RESID 240 (V): CB 33.570 33.570 35.125 -1.555 RESID 240 (V): H 8.800 8.800 8.856 -0.056 RESID 241 (T): N 115.050 115.050 117.116 -2.066 RESID 241 (T): HA 5.040 5.040 4.978 0.062 RESID 241 (T): C 173.640 173.640 172.913 0.727 RESID 241 (T): CA 59.290 59.290 59.498 -0.208 RESID 241 (T): CB 72.630 72.630 71.605 1.025 RESID 241 (T): H 8.880 8.880 8.435 0.445 RESID 242 (L): N 118.610 118.610 123.862 -5.252 RESID 242 (L): HA 4.500 4.500 4.702 -0.202 RESID 242 (L): CA 53.800 53.800 53.849 -0.049 RESID 242 (L): CB 43.920 43.920 43.962 -0.042 RESID 242 (L): H 8.760 8.760 8.757 0.003 RESID 243 (K): HA 3.740 3.740 3.888 -0.148 RESID 243 (K): CA 55.990 55.990 57.307 -1.317 RESID 243 (K): CB 29.030 29.030 30.244 -1.214 RESID 243 (K): H 11.730 11.730 9.322 2.408 RESID 244 (G): N 128.890 128.890 104.550 24.340 RESID 244 (G): C 173.220 173.220 174.266 -1.046 RESID 244 (G): CA 45.100 45.100 45.160 -0.060 RESID 244 (G): H 9.020 9.020 8.441 0.579 RESID 245 (K): N 123.000 123.000 121.476 1.524 RESID 245 (K): HA 4.700 4.700 4.839 -0.139 RESID 245 (K): CA 52.710 52.710 52.899 -0.189 RESID 245 (K): CB 32.510 32.510 33.027 -0.517 RESID 245 (K): H 7.670 7.670 7.628 0.042 RESID 246 (P): HA 4.540 4.540 4.522 0.018 RESID 246 (P): CA 63.570 63.570 62.818 0.752 RESID 246 (P): CB 32.180 32.180 31.760 0.420 RESID 247 (I): N 119.200 119.200 118.265 0.935 RESID 247 (I): HA 4.580 4.580 4.602 -0.022 RESID 247 (I): C 173.710 173.710 174.094 -0.384 RESID 247 (I): CA 59.500 59.500 59.173 0.327 RESID 247 (I): CB 41.630 41.630 41.637 -0.007 RESID 247 (I): H 8.420 8.420 8.164 0.256 RESID 248 (R): N 117.120 117.120 119.010 -1.890 RESID 248 (R): HA 4.690 4.690 4.769 -0.079 RESID 248 (R): C 173.680 173.680 174.268 -0.588 RESID 248 (R): CA 54.840 54.840 54.929 -0.090 RESID 248 (R): CB 34.000 34.000 33.879 0.121 RESID 248 (R): H 8.410 8.410 8.156 0.254 RESID 249 (L): N 125.160 125.160 125.406 -0.246 RESID 249 (L): HA 5.240 5.240 5.317 -0.077 RESID 249 (L): C 175.560 175.560 176.587 -1.027 RESID 249 (L): CA 53.990 53.990 53.974 0.016 RESID 249 (L): CB 44.060 44.060 44.401 -0.341 RESID 249 (L): H 8.660 8.660 8.597 0.063 RESID 250 (T): N 116.470 116.470 117.632 -1.162 RESID 250 (T): HA 4.580 4.580 4.699 -0.119 RESID 250 (T): C 171.980 171.980 172.062 -0.082 RESID 250 (T): CA 59.370 59.370 60.972 -1.602 RESID 250 (T): CB 70.790 70.790 71.571 -0.781 RESID 250 (T): H 8.860 8.860 8.623 0.237 RESID 251 (V): N 117.290 117.290 115.119 2.171 RESID 251 (V): HA 4.550 4.550 4.501 0.049 RESID 251 (V): C 174.770 174.770 174.427 0.343 RESID 251 (V): CA 60.910 60.910 60.134 0.776 RESID 251 (V): CB 33.870 33.870 34.997 -1.127 RESID 251 (V): H 8.070 8.070 8.266 -0.196 RESID 252 (D): HA 4.300 4.300 4.946 -0.646 RESID 252 (D): CA 55.800 55.800 55.063 0.737 RESID 252 (D): CB 42.700 42.700 40.502 2.198 RESID 254 (S): HA 4.280 4.280 4.773 -0.493 RESID 254 (S): CA 57.590 57.590 57.620 -0.030 RESID 254 (S): CB 63.810 63.810 63.574 0.236 RESID 255 (A): HA 4.000 4.000 4.086 -0.086 RESID 255 (A): CA 55.220 55.220 54.984 0.236 RESID 255 (A): CB 18.000 18.000 18.824 -0.824 RESID 256 (E): N 118.420 118.420 118.587 -0.167 RESID 256 (E): HA 3.960 3.960 4.010 -0.050 RESID 256 (E): C 179.050 179.050 177.915 1.135 RESID 256 (E): CA 59.690 59.690 60.142 -0.452 RESID 256 (E): CB 28.920 28.920 28.796 0.124 RESID 256 (E): H 8.770 8.770 8.679 0.091 RESID 257 (T): N 119.340 119.340 115.414 3.926 RESID 257 (T): HA 3.900 3.900 4.010 -0.110 RESID 257 (T): C 175.990 175.990 176.781 -0.791 RESID 257 (T): CA 65.720 65.720 66.107 -0.387 RESID 257 (T): CB 67.970 67.970 68.316 -0.346 RESID 257 (T): H 7.980 7.980 8.155 -0.175 RESID 258 (L): N 122.650 122.650 121.678 0.972 RESID 258 (L): HA 3.790 3.790 3.925 -0.136 RESID 258 (L): CA 58.310 58.310 57.937 0.373 RESID 258 (L): CB 41.480 41.480 41.454 0.026 RESID 258 (L): H 8.270 8.270 7.502 0.768 RESID 259 (Q): N 119.290 119.290 118.974 0.316 RESID 259 (Q): HA 3.920 3.920 3.873 0.047 RESID 259 (Q): C 177.610 177.610 178.186 -0.576 RESID 259 (Q): CA 58.590 58.590 59.205 -0.615 RESID 259 (Q): CB 27.590 27.590 28.676 -1.086 RESID 259 (Q): H 8.080 8.080 7.871 0.209 RESID 260 (A): N 122.190 122.190 121.934 0.256 RESID 260 (A): HA 3.960 3.960 4.001 -0.041 RESID 260 (A): C 180.380 180.380 179.843 0.537 RESID 260 (A): CA 54.920 54.920 55.179 -0.259 RESID 260 (A): CB 18.150 18.150 18.217 -0.067 RESID 260 (A): H 7.850 7.850 7.968 -0.118 RESID 261 (R): N 116.960 116.960 118.390 -1.430 RESID 261 (R): HA 3.840 3.840 4.062 -0.222 RESID 261 (R): C 179.040 179.040 179.174 -0.134 RESID 261 (R): CA 60.420 60.420 59.510 0.910 RESID 261 (R): CB 29.720 29.720 30.171 -0.451 RESID 261 (R): H 8.160 8.160 7.991 0.169 RESID 262 (R): N 120.630 120.630 118.739 1.891 RESID 262 (R): HA 3.950 3.950 4.050 -0.100 RESID 262 (R): C 179.880 179.880 179.577 0.303 RESID 262 (R): CA 59.210 59.210 59.210 0.000 RESID 262 (R): CB 29.950 29.950 29.891 0.059 RESID 262 (R): H 7.950 7.950 8.051 -0.101 RESID 263 (E): N 119.350 119.350 120.961 -1.611 RESID 263 (E): HA 3.920 3.920 3.955 -0.035 RESID 263 (E): C 178.200 178.200 179.053 -0.853 RESID 263 (E): CA 58.360 58.360 59.097 -0.737 RESID 263 (E): CB 29.510 29.510 29.180 0.330 RESID 263 (E): H 8.030 8.030 7.867 0.163 RESID 264 (W): N 115.540 115.540 119.777 -4.237 RESID 264 (W): HA 4.890 4.890 4.637 0.253 RESID 264 (W): C 177.050 177.050 177.970 -0.920 RESID 264 (W): CA 57.260 57.260 58.163 -0.904 RESID 264 (W): CB 31.870 31.870 29.147 2.723 RESID 264 (W): H 7.450 7.450 8.297 -0.847 RESID 265 (G): N 107.210 107.210 108.364 -1.154 RESID 265 (G): C 172.760 172.760 173.358 -0.598 RESID 265 (G): CA 49.140 49.140 48.147 0.993 RESID 265 (G): H 7.900 7.900 7.945 -0.045 RESID 266 (P): HA 4.260 4.260 4.205 0.055 RESID 266 (P): CA 65.730 65.730 65.883 -0.153 RESID 266 (P): CB 32.060 32.060 31.359 0.701 RESID 267 (I): N 117.340 117.340 117.336 0.004 RESID 267 (I): HA 3.380 3.380 3.642 -0.262 RESID 267 (I): C 176.360 176.360 177.931 -1.571 RESID 267 (I): CA 65.110 65.110 65.053 0.057 RESID 267 (I): CB 38.850 38.850 37.984 0.866 RESID 267 (I): H 7.610 7.610 7.762 -0.152 RESID 268 (F): N 120.580 120.580 119.882 0.698 RESID 268 (F): HA 3.420 3.420 3.938 -0.518 RESID 268 (F): C 176.540 176.540 177.331 -0.791 RESID 268 (F): CA 62.420 62.420 62.448 -0.028 RESID 268 (F): CB 39.860 39.860 39.196 0.664 RESID 268 (F): H 8.980 8.980 8.357 0.623 RESID 269 (N): N 115.760 115.760 118.257 -2.497 RESID 269 (N): HA 4.300 4.300 4.466 -0.166 RESID 269 (N): C 177.910 177.910 177.717 0.193 RESID 269 (N): CA 56.450 56.450 56.635 -0.185 RESID 269 (N): CB 37.830 37.830 38.496 -0.666 RESID 269 (N): H 8.610 8.610 8.078 0.532 RESID 270 (I): N 121.250 121.250 120.417 0.833 RESID 270 (I): HA 3.700 3.700 3.548 0.152 RESID 270 (I): C 177.420 177.420 177.698 -0.278 RESID 270 (I): CA 64.800 64.800 65.480 -0.680 RESID 270 (I): CB 38.770 38.770 37.800 0.970 RESID 270 (I): H 7.270 7.270 7.783 -0.513 RESID 271 (L): N 116.960 116.960 119.681 -2.721 RESID 271 (L): HA 3.600 3.600 3.439 0.161 RESID 271 (L): C 178.810 178.810 178.690 0.120 RESID 271 (L): CA 57.030 57.030 57.900 -0.870 RESID 271 (L): CB 41.110 41.110 41.057 0.053 RESID 271 (L): H 7.720 7.720 7.696 0.024 RESID 272 (K): N 120.260 120.260 119.580 0.680 RESID 272 (K): HA 3.730 3.730 3.809 -0.079 RESID 272 (K): C 180.550 180.550 179.153 1.397 RESID 272 (K): CA 58.460 58.460 59.111 -0.651 RESID 272 (K): CB 32.090 32.090 31.819 0.271 RESID 272 (K): H 8.610 8.610 7.653 0.957 RESID 273 (E): N 120.800 120.800 119.027 1.773 RESID 273 (E): HA 3.980 3.980 4.081 -0.101 RESID 273 (E): C 177.290 177.290 178.473 -1.183 RESID 273 (E): CA 58.640 58.640 58.855 -0.215 RESID 273 (E): CB 29.340 29.340 29.585 -0.245 RESID 273 (E): H 7.810 7.810 7.814 -0.004 RESID 274 (K): N 114.830 114.830 116.266 -1.436 RESID 274 (K): HA 4.330 4.330 4.438 -0.108 RESID 274 (K): C 174.790 174.790 175.744 -0.954 RESID 274 (K): CA 53.880 53.880 55.382 -1.502 RESID 274 (K): CB 30.630 30.630 31.963 -1.333 RESID 274 (K): H 7.330 7.330 7.583 -0.253 RESID 275 (N): N 111.200 111.200 114.955 -3.755 RESID 275 (N): HA 4.670 4.670 4.427 0.243 RESID 275 (N): C 175.200 175.200 175.016 0.184 RESID 275 (N): CA 54.950 54.950 54.533 0.417 RESID 275 (N): CB 36.180 36.180 36.000 0.180 RESID 275 (N): H 7.540 7.540 8.064 -0.524 RESID 276 (F): N 114.500 114.500 115.541 -1.041 RESID 276 (F): HA 4.380 4.380 4.510 -0.130 RESID 276 (F): C 173.570 173.570 175.540 -1.970 RESID 276 (F): CA 59.210 59.210 58.161 1.049 RESID 276 (F): CB 39.000 39.000 40.174 -1.174 RESID 276 (F): H 8.180 8.180 8.202 -0.022 RESID 277 (Q): N 112.830 112.830 114.618 -1.788 RESID 277 (Q): HA 3.840 3.840 4.001 -0.161 RESID 277 (Q): C 171.830 171.830 173.339 -1.509 RESID 277 (Q): CA 55.610 55.610 54.944 0.666 RESID 277 (Q): CB 26.720 26.720 26.861 -0.141 RESID 277 (Q): H 8.530 8.530 8.400 0.130 RESID 278 (P): HA 5.360 5.360 4.787 0.573 RESID 278 (P): CA 61.730 61.730 62.372 -0.642 RESID 278 (P): CB 33.230 33.230 31.868 1.362 RESID 279 (R): N 118.070 118.070 124.909 -6.839 RESID 279 (R): HA 4.640 4.640 5.024 -0.384 RESID 279 (R): C 174.520 174.520 174.629 -0.109 RESID 279 (R): CA 55.320 55.320 54.747 0.573 RESID 279 (R): CB 34.640 34.640 33.736 0.904 RESID 279 (R): H 8.750 8.750 8.903 -0.153 RESID 280 (I): N 123.850 123.850 124.416 -0.566 RESID 280 (I): HA 4.950 4.950 5.014 -0.064 RESID 280 (I): C 175.550 175.550 176.056 -0.506 RESID 280 (I): CA 58.940 58.940 58.803 0.137 RESID 280 (I): CB 38.190 38.190 39.046 -0.856 RESID 280 (I): H 8.650 8.650 8.613 0.037 RESID 281 (S): N 122.920 122.920 121.205 1.715 RESID 281 (S): HA 4.720 4.720 4.861 -0.141 RESID 281 (S): C 172.570 172.570 173.239 -0.669 RESID 281 (S): CA 56.560 56.560 56.835 -0.275 RESID 281 (S): CB 65.420 65.420 66.272 -0.852 RESID 281 (S): H 9.020 9.020 8.491 0.529 RESID 282 (Y): N 122.550 122.550 124.000 -1.450 RESID 282 (Y): HA 4.400 4.400 4.366 0.034 RESID 282 (Y): CA 56.580 56.580 57.492 -0.912 RESID 282 (Y): CB 38.910 38.910 38.752 0.158 RESID 282 (Y): H 8.570 8.570 8.835 -0.265 RESID 283 (P): HA 3.340 3.340 3.055 0.285 RESID 283 (P): CA 64.280 64.280 63.809 0.471 RESID 283 (P): CB 32.320 32.320 31.602 0.718 RESID 284 (A): N 124.960 124.960 116.982 7.978 RESID 284 (A): HA 4.180 4.180 4.434 -0.254 RESID 284 (A): C 175.250 175.250 175.413 -0.163 RESID 284 (A): CA 51.420 51.420 51.286 0.134 RESID 284 (A): CB 19.180 19.180 18.879 0.301 RESID 284 (A): H 8.100 8.100 7.735 0.365 RESID 285 (K): N 121.790 121.790 119.778 2.012 RESID 285 (K): HA 4.690 4.690 4.279 0.411 RESID 285 (K): C 175.310 175.310 174.878 0.432 RESID 285 (K): CA 55.780 55.780 55.965 -0.185 RESID 285 (K): CB 34.010 34.010 34.170 -0.160 RESID 285 (K): H 8.730 8.730 7.852 0.878 RESID 286 (L): N 126.910 126.910 126.156 0.754 RESID 286 (L): HA 4.580 4.580 4.485 0.095 RESID 286 (L): C 174.700 174.700 174.427 0.273 RESID 286 (L): CA 53.480 53.480 53.520 -0.040 RESID 286 (L): CB 42.570 42.570 44.134 -1.564 RESID 286 (L): H 8.050 8.050 7.978 0.072 RESID 287 (S): N 120.460 120.460 120.627 -0.167 RESID 287 (S): HA 5.560 5.560 5.109 0.451 RESID 287 (S): C 173.680 173.680 172.960 0.720 RESID 287 (S): CA 55.410 55.410 56.070 -0.660 RESID 287 (S): CB 67.210 67.210 65.334 1.876 RESID 287 (S): H 9.060 9.060 8.403 0.657 RESID 288 (F): N 111.780 111.780 117.088 -5.308 RESID 288 (F): HA 4.530 4.530 5.188 -0.658 RESID 288 (F): C 171.680 171.680 172.861 -1.181 RESID 288 (F): CA 56.800 56.800 56.451 0.349 RESID 288 (F): CB 38.220 38.220 41.288 -3.068 RESID 288 (F): H 7.750 7.750 7.846 -0.096 RESID 289 (I): N 119.320 119.320 121.271 -1.951 RESID 289 (I): HA 4.360 4.360 4.761 -0.401 RESID 289 (I): C 175.550 175.550 174.873 0.677 RESID 289 (I): CA 60.320 60.320 60.628 -0.308 RESID 289 (I): CB 38.140 38.140 39.684 -1.544 RESID 289 (I): H 8.550 8.550 8.168 0.382 RESID 290 (S): N 121.440 121.440 120.861 0.579 RESID 290 (S): HA 4.760 4.760 4.794 -0.034 RESID 290 (S): C 174.610 174.610 174.924 -0.314 RESID 290 (S): CA 57.140 57.140 56.879 0.261 RESID 290 (S): CB 64.890 64.890 67.040 -2.150 RESID 290 (S): H 8.730 8.730 8.648 0.082 RESID 291 (E): N 126.070 126.070 124.153 1.917 RESID 291 (E): HA 3.790 3.790 3.993 -0.203 RESID 291 (E): C 176.830 176.830 176.350 0.480 RESID 291 (E): CA 57.190 57.190 57.071 0.119 RESID 291 (E): CB 26.810 26.810 29.009 -2.199 RESID 291 (E): H 9.370 9.370 9.082 0.288 RESID 292 (G): N 128.350 128.350 102.489 25.861 RESID 292 (G): CA 45.340 45.340 44.899 0.441 RESID 292 (G): H 8.380 8.380 7.972 0.408 RESID 293 (E): N 119.970 119.970 120.963 -0.993 RESID 293 (E): HA 4.580 4.580 4.721 -0.141 RESID 293 (E): C 173.900 173.900 175.133 -1.233 RESID 293 (E): CA 53.980 53.980 54.387 -0.407 RESID 293 (E): CB 33.360 33.360 32.323 1.037 RESID 293 (E): H 7.670 7.670 8.223 -0.553 RESID 294 (I): N 122.950 122.950 122.183 0.767 RESID 294 (I): HA 3.830 3.830 4.371 -0.541 RESID 294 (I): C 174.750 174.750 176.236 -1.486 RESID 294 (I): CA 61.490 61.490 60.996 0.494 RESID 294 (I): CB 37.700 37.700 38.612 -0.912 RESID 294 (I): H 8.330 8.330 8.424 -0.094 RESID 295 (K): N 127.810 127.810 126.523 1.287 RESID 295 (K): HA 4.090 4.090 4.459 -0.369 RESID 295 (K): C 173.440 173.440 173.985 -0.545 RESID 295 (K): CA 52.560 52.560 53.234 -0.674 RESID 295 (K): CB 34.220 34.220 34.730 -0.510 RESID 295 (K): H 8.050 8.050 8.002 0.048 RESID 296 (Y): N 116.060 116.060 119.872 -3.812 RESID 296 (Y): HA 4.570 4.570 4.748 -0.178 RESID 296 (Y): C 175.320 175.320 175.209 0.111 RESID 296 (Y): CA 56.590 56.590 56.803 -0.213 RESID 296 (Y): CB 41.950 41.950 41.353 0.597 RESID 296 (Y): H 7.500 7.500 7.959 -0.459 RESID 297 (F): N 117.800 117.800 119.766 -1.966 RESID 297 (F): HA 4.600 4.600 4.864 -0.264 RESID 297 (F): C 175.140 175.140 175.030 0.110 RESID 297 (F): CA 57.200 57.200 56.951 0.249 RESID 297 (F): CB 41.890 41.890 41.841 0.049 RESID 297 (F): H 9.210 9.210 8.578 0.632 RESID 298 (I): N 120.690 120.690 120.996 -0.306 RESID 298 (I): HA 4.230 4.230 4.185 0.045 RESID 298 (I): C 174.580 174.580 175.744 -1.164 RESID 298 (I): CA 62.530 62.530 63.115 -0.585 RESID 298 (I): CB 38.650 38.650 39.163 -0.513 RESID 298 (I): H 8.070 8.070 8.461 -0.391 RESID 299 (D): N 114.350 114.350 118.494 -4.144 RESID 299 (D): HA 4.580 4.580 5.052 -0.472 RESID 299 (D): C 175.880 175.880 177.113 -1.233 RESID 299 (D): CA 52.640 52.640 52.467 0.173 RESID 299 (D): CB 42.550 42.550 43.392 -0.843 RESID 299 (D): H 7.600 7.600 8.095 -0.495 RESID 300 (K): N 118.010 118.010 122.552 -4.542 RESID 300 (K): HA 3.800 3.800 3.977 -0.177 RESID 300 (K): C 178.380 178.380 178.218 0.162 RESID 300 (K): CA 60.200 60.200 60.119 0.081 RESID 300 (K): CB 32.770 32.770 32.188 0.582 RESID 300 (K): H 8.440 8.440 8.699 -0.259 RESID 301 (Q): N 121.140 121.140 116.942 4.198 RESID 301 (Q): HA 3.750 3.750 4.014 -0.264 RESID 301 (Q): C 177.530 177.530 178.151 -0.621 RESID 301 (Q): CA 59.010 59.010 58.645 0.365 RESID 301 (Q): CB 27.190 27.190 27.970 -0.780 RESID 301 (Q): H 8.310 8.310 8.745 -0.435 RESID 302 (M): N 118.760 118.760 119.116 -0.356 RESID 302 (M): HA 4.360 4.360 4.280 0.080 RESID 302 (M): C 179.810 179.810 178.585 1.225 RESID 302 (M): CA 59.070 59.070 58.915 0.155 RESID 302 (M): CB 33.320 33.320 32.413 0.906 RESID 302 (M): H 8.570 8.570 7.882 0.688 RESID 303 (L): N 120.450 120.450 120.115 0.335 RESID 303 (L): HA 4.020 4.020 3.398 0.622 RESID 303 (L): CA 57.170 57.170 57.748 -0.579 RESID 303 (L): CB 41.060 41.060 41.267 -0.207 RESID 303 (L): H 7.450 7.450 7.390 0.060 RESID 304 (R): N 121.480 121.480 119.343 2.137 RESID 304 (R): HA 3.770 3.770 3.921 -0.151 RESID 304 (R): C 178.660 178.660 178.629 0.031 RESID 304 (R): CA 60.550 60.550 60.364 0.187 RESID 304 (R): CB 30.120 30.120 29.822 0.298 RESID 304 (R): H 8.800 8.800 7.870 0.930 RESID 305 (D): N 118.130 118.130 118.924 -0.794 RESID 305 (D): HA 4.280 4.280 4.446 -0.166 RESID 305 (D): C 178.250 178.250 177.841 0.409 RESID 305 (D): CA 57.360 57.360 57.294 0.066 RESID 305 (D): CB 40.250 40.250 40.517 -0.267 RESID 305 (D): H 8.250 8.250 7.832 0.418 RESID 306 (F): N 121.250 121.250 119.303 1.947 RESID 306 (F): HA 4.330 4.330 4.436 -0.106 RESID 306 (F): CA 60.980 60.980 60.912 0.068 RESID 306 (F): CB 41.100 41.100 39.948 1.152 RESID 306 (F): H 7.680 7.680 7.879 -0.199 RESID 307 (V): N 110.960 110.960 117.581 -6.621 RESID 307 (V): HA 3.750 3.750 3.594 0.156 RESID 307 (V): C 176.940 176.940 177.734 -0.794 RESID 307 (V): CA 63.940 63.940 64.939 -0.999 RESID 307 (V): CB 31.170 31.170 30.421 0.749 RESID 307 (V): H 8.370 8.370 8.228 0.142 RESID 308 (T): N 114.140 114.140 113.472 0.668 RESID 308 (T): HA 3.670 3.670 3.974 -0.304 RESID 308 (T): C 175.240 175.240 175.873 -0.633 RESID 308 (T): CA 66.450 66.450 65.674 0.776 RESID 308 (T): CB 69.140 69.140 68.615 0.525 RESID 308 (T): H 7.520 7.520 7.946 -0.426 RESID 309 (T): N 106.190 106.190 111.487 -5.297 RESID 309 (T): HA 4.380 4.380 4.409 -0.029 RESID 309 (T): CA 60.830 60.830 61.890 -1.060 RESID 309 (T): CB 68.580 68.580 69.742 -1.162 RESID 309 (T): H 6.740 6.740 7.592 -0.852 RESID 310 (R): N 123.090 123.090 121.414 1.676 RESID 310 (R): HA 4.730 4.730 4.729 0.001 RESID 310 (R): C 173.670 173.670 174.067 -0.397 RESID 310 (R): CA 53.070 53.070 54.055 -0.985 RESID 310 (R): CB 31.480 31.480 31.145 0.335 RESID 310 (R): H 7.290 7.290 7.924 -0.634 RESID 311 (P): HA 4.010 4.010 4.175 -0.165 RESID 311 (P): CA 65.900 65.900 65.859 0.041 RESID 311 (P): CB 32.260 32.260 31.912 0.348 RESID 312 (A): HA 3.950 3.950 4.129 -0.179 RESID 312 (A): CA 55.080 55.080 54.904 0.176 RESID 312 (A): CB 17.890 17.890 18.377 -0.487 RESID 313 (L): N 119.020 119.020 119.725 -0.705 RESID 313 (L): HA 3.960 3.960 4.023 -0.063 RESID 313 (L): C 178.170 178.170 178.288 -0.118 RESID 313 (L): CA 56.670 56.670 57.669 -0.999 RESID 313 (L): CB 42.860 42.860 41.887 0.973 RESID 313 (L): H 7.290 7.290 8.061 -0.771 RESID 314 (K): N 120.940 120.940 120.009 0.931 RESID 314 (K): HA 3.350 3.350 3.824 -0.474 RESID 314 (K): C 177.990 177.990 178.685 -0.695 RESID 314 (K): CA 60.450 60.450 60.170 0.280 RESID 314 (K): CB 31.270 31.270 32.310 -1.040 RESID 314 (K): H 8.420 8.420 7.572 0.848 RESID 315 (E): N 115.500 115.500 118.710 -3.210 RESID 315 (E): HA 3.880 3.880 3.967 -0.087 RESID 315 (E): C 178.490 178.490 179.316 -0.826 RESID 315 (E): CA 58.770 58.770 59.094 -0.324 RESID 315 (E): CB 29.200 29.200 29.582 -0.382 RESID 315 (E): H 7.770 7.770 7.833 -0.063 RESID 316 (L): N 116.930 116.930 119.928 -2.998 RESID 316 (L): HA 4.060 4.060 4.029 0.031 RESID 316 (L): C 179.160 179.160 178.596 0.564 RESID 316 (L): CA 56.930 56.930 57.714 -0.784 RESID 316 (L): CB 43.100 43.100 42.245 0.855 RESID 316 (L): H 7.140 7.140 7.515 -0.375 RESID 317 (L): N 113.750 113.750 116.379 -2.629 RESID 317 (L): HA 4.330 4.330 4.136 0.194 RESID 317 (L): C 176.930 176.930 178.072 -1.142 RESID 317 (L): CA 54.360 54.360 55.691 -1.331 RESID 317 (L): CB 43.060 43.060 41.428 1.632 RESID 317 (L): H 7.600 7.600 7.858 -0.258 RESID 318 (K): N 119.880 119.880 121.145 -1.265 RESID 318 (K): HA 3.790 3.790 3.758 0.032 RESID 318 (K): C 177.570 177.570 177.922 -0.352 RESID 318 (K): CA 60.640 60.640 60.647 -0.007 RESID 318 (K): CB 31.770 31.770 32.218 -0.448 RESID 318 (K): H 7.750 7.750 8.206 -0.456 RESID 319 (E): N 118.990 118.990 117.457 1.533 RESID 319 (E): HA 4.110 4.110 4.025 0.085 RESID 319 (E): C 179.240 179.240 179.018 0.222 RESID 319 (E): CA 58.860 58.860 58.839 0.021 RESID 319 (E): CB 28.880 28.880 29.222 -0.342 RESID 319 (E): H 8.110 8.110 8.643 -0.533 RESID 320 (A): N 122.960 122.960 123.265 -0.305 RESID 320 (A): HA 4.080 4.080 4.083 -0.003 RESID 320 (A): C 178.910 178.910 178.866 0.044 RESID 320 (A): CA 53.900 53.900 54.630 -0.730 RESID 320 (A): CB 18.470 18.470 18.579 -0.109 RESID 320 (A): H 8.080 8.080 7.354 0.726 RESID 321 (L): N 115.230 115.230 114.734 0.496 RESID 321 (L): HA 4.220 4.220 4.112 0.108 RESID 321 (L): C 175.960 175.960 176.106 -0.146 RESID 321 (L): CA 54.110 54.110 54.714 -0.604 RESID 321 (L): CB 42.890 42.890 41.892 0.997 RESID 321 (L): H 7.950 7.950 7.809 0.141 RESID 322 (N): N 118.980 118.980 114.549 4.431 RESID 322 (N): HA 4.450 4.450 4.317 0.133 RESID 322 (N): CA 53.940 53.940 54.541 -0.601 RESID 322 (N): CB 37.720 37.720 36.273 1.447 RESID 322 (N): H 7.790 7.790 7.712 0.078 RESID 323 (M): CA 56.300 56.300 58.193 -1.893 RESID 323 (M): CB 32.660 32.660 33.214 -0.554 RESID 324 (E): N 120.680 120.680 118.324 2.356 RESID 324 (E): HA 4.110 4.110 4.220 -0.110 RESID 324 (E): CA 56.550 56.550 56.675 -0.125 RESID 324 (E): CB 29.550 29.550 30.249 -0.699 RESID 324 (E): H 8.420 8.420 8.169 0.251 RESID 325 (R): CA 55.770 55.770 57.604 -1.834 RESID 325 (R): CB 30.930 30.930 30.498 0.432 RESID 326 (N): N 124.770 124.770 117.708 7.062 RESID 326 (N): CA 54.590 54.590 53.298 1.292 RESID 326 (N): H 7.990 7.990 8.351 -0.361 RESID 327 (N): HA 4.580 4.580 4.599 -0.019 RESID 327 (N): CA 53.390 53.390 54.087 -0.697 RESID 327 (N): CB 38.720 38.720 38.722 -0.002 RESID 328 (R): N 125.770 125.770 118.922 6.848 RESID 328 (R): HA 4.010 4.010 4.296 -0.286 RESID 328 (R): CA 57.290 57.290 55.284 2.006 RESID 328 (R): CB 31.260 31.260 32.133 -0.873 RESID 328 (R): H 7.780 7.780 7.720 0.060 N HA C CA CB H RESID 157 (N): ----- -0.802 1.518 0.632 -1.435 ----- RESID 158 (L): -2.074 -0.133 ----- 1.022 -1.901 -0.367 RESID 159 (R): ----- 0.578 -0.255 -0.890 1.569 ----- RESID 160 (L): -4.659 0.268 2.085 -1.183 -1.556 0.950 RESID 161 (I): 1.492 -0.253 0.221 0.969 0.768 0.733 RESID 162 (G): 1.701 ----- 0.752 -0.340 ----- 0.258 RESID 163 (V): 4.253 -0.545 ----- 1.039 -1.262 0.759 RESID 164 (P): ----- -0.358 ----- 0.560 -0.069 ----- RESID 165 (E): 2.569 -0.325 -0.345 0.703 -1.408 0.265 RESID 166 (S): 1.589 -0.214 ----- -0.587 -0.769 0.006 RESID 167 (D): ----- -0.242 ----- -0.642 -0.349 ----- RESID 168 (V): 0.193 -0.163 -0.416 -0.301 -0.088 0.292 RESID 169 (E): 2.863 -0.233 -1.324 0.130 1.105 0.255 RESID 170 (N): -1.239 0.043 ----- -0.899 -0.687 -0.801 RESID 171 (G): ----- ----- ----- 0.279 ----- ----- RESID 172 (T): 1.170 -0.023 -1.046 -0.838 0.456 -0.416 RESID 173 (K): 0.220 0.016 0.056 -0.851 0.256 0.524 RESID 174 (L): 1.114 -0.081 -0.656 0.216 0.695 0.165 RESID 175 (E): 1.071 -0.227 -0.401 0.760 -0.375 0.488 RESID 176 (N): 0.085 -0.168 -0.779 -0.227 -0.109 0.022 RESID 177 (T): 0.959 -0.225 -0.998 -0.004 -0.662 0.177 RESID 178 (L): 0.202 -0.086 ----- -0.817 -1.205 0.167 RESID 179 (Q): -0.366 0.034 0.301 -0.422 -1.319 0.106 RESID 180 (D): 1.658 -0.105 0.418 0.154 -0.925 0.481 RESID 181 (I): 0.704 -0.278 0.846 0.403 0.181 0.477 RESID 182 (I): 2.883 -0.093 -1.042 0.591 0.036 0.719 RESID 183 (Q): 0.238 -0.320 -1.010 0.080 -0.408 0.680 RESID 184 (E): -1.945 -0.203 -1.013 -0.519 0.033 0.135 RESID 185 (N): -2.105 -0.230 -1.399 1.332 0.974 -0.497 RESID 186 (F): -2.046 0.452 ----- -1.542 0.819 0.431 RESID 187 (P): ----- -0.118 ----- -0.693 -0.572 ----- RESID 188 (N): ----- -0.016 ----- -0.862 -0.485 ----- RESID 189 (L): 0.602 0.100 -0.566 -1.049 -0.046 0.068 RESID 190 (A): -0.997 0.037 -0.548 -1.147 0.402 -0.002 RESID 191 (R): -1.969 0.032 -1.758 -1.294 -0.076 -0.292 RESID 192 (Q): -0.453 -0.028 -1.255 -0.416 0.334 0.024 RESID 193 (A): -0.639 0.146 ----- -0.226 2.182 -0.010 RESID 194 (N): ----- -0.165 ----- 0.195 -0.461 ----- RESID 195 (V): -1.283 -0.373 -0.159 0.725 -0.435 0.613 RESID 196 (Q): -3.583 -0.269 0.683 0.595 -0.592 -0.226 RESID 197 (I): -1.900 -0.196 -0.336 0.110 0.328 0.071 RESID 198 (Q): -1.417 -0.092 -0.170 -0.352 -0.552 0.425 RESID 199 (E): 0.250 -0.169 -0.760 -0.752 0.279 -0.017 RESID 200 (I): -1.318 0.150 -1.972 -0.594 -0.210 -0.200 RESID 201 (Q): -2.660 -0.140 1.329 0.272 -1.357 -0.096 RESID 202 (R): -0.311 0.155 -0.240 -0.202 -1.032 0.159 RESID 203 (T): -4.559 -0.307 ----- -1.923 -0.209 -0.423 RESID 204 (P): ----- 0.121 ----- 0.431 0.842 ----- RESID 205 (Q): ----- -0.144 ----- -1.238 0.113 ----- RESID 206 (R): 0.117 0.051 ----- -1.689 1.285 -0.640 RESID 207 (Y): ----- -0.178 ----- -0.880 -0.303 ----- RESID 210 (R): ----- ----- ----- 0.767 -0.064 ----- RESID 211 (R): ----- ----- ----- -2.463 1.442 ----- RESID 212 (A): ----- -0.333 ----- 0.623 -0.957 ----- RESID 213 (T): -1.952 -0.238 ----- -0.211 -0.217 -0.474 RESID 214 (P): ----- 0.005 ----- -0.375 0.464 ----- RESID 215 (R): 1.419 -0.342 1.690 1.008 -0.386 0.807 RESID 216 (H): 4.118 -0.112 ----- -0.099 -0.116 0.986 RESID 217 (I): -1.399 0.035 ----- -1.282 1.901 -0.033 RESID 218 (I): -2.977 0.022 0.105 0.511 0.741 0.455 RESID 219 (V): -1.579 0.032 -0.984 -0.799 0.899 0.158 RESID 220 (R): -1.064 -0.407 1.084 -0.183 0.106 0.113 RESID 221 (F): 0.399 0.073 -0.921 -0.011 -0.030 0.730 RESID 222 (T): -2.103 -0.235 -0.300 -0.002 -0.768 -0.146 RESID 223 (K): -3.175 0.094 ----- -0.925 0.267 -0.190 RESID 224 (V): ----- 0.193 ----- -0.417 0.052 ----- RESID 225 (E): 0.065 0.118 -0.879 -0.537 -0.455 0.662 RESID 226 (M): -1.314 -0.108 -0.714 -1.374 -1.028 0.113 RESID 227 (K): 0.304 0.057 -0.937 -0.043 -0.801 -0.560 RESID 228 (E): -2.337 -0.105 0.815 -0.520 -0.541 -0.112 RESID 229 (K): -0.514 -0.152 0.826 0.504 0.348 0.381 RESID 230 (M): -0.431 -0.242 -1.143 -0.226 -0.735 0.228 RESID 231 (L): -0.363 -0.023 0.526 -0.202 0.068 0.078 RESID 232 (R): -0.204 -0.065 0.003 -0.183 -0.344 0.172 RESID 233 (A): 0.709 -0.058 1.051 -0.245 -0.715 -0.154 RESID 234 (A): -0.645 -0.328 0.434 0.281 0.402 0.334 RESID 235 (R): 1.898 0.017 -0.124 -0.200 -0.729 0.201 RESID 236 (E): -0.242 -0.237 -0.531 -0.224 -0.103 0.228 RESID 237 (K): 0.924 0.093 0.138 0.076 0.342 -0.068 RESID 238 (G): 0.752 ----- -1.024 0.517 ----- -0.229 RESID 239 (R): 1.231 -0.203 -0.155 0.082 -0.807 -0.381 RESID 240 (V): -1.095 -0.572 0.639 -0.201 -1.555 -0.056 RESID 241 (T): -2.066 0.062 0.727 -0.208 1.025 0.445 RESID 242 (L): -5.252 -0.202 ----- -0.049 -0.042 0.003 RESID 243 (K): ----- -0.148 ----- -1.317 -1.214 2.408 RESID 244 (G): 24.340 ----- -1.046 -0.060 ----- 0.579 RESID 245 (K): 1.524 -0.139 ----- -0.189 -0.517 0.042 RESID 246 (P): ----- 0.018 ----- 0.752 0.420 ----- RESID 247 (I): 0.935 -0.022 -0.384 0.327 -0.007 0.256 RESID 248 (R): -1.890 -0.079 -0.588 -0.090 0.121 0.254 RESID 249 (L): -0.246 -0.077 -1.027 0.016 -0.341 0.063 RESID 250 (T): -1.162 -0.119 -0.082 -1.602 -0.781 0.237 RESID 251 (V): 2.171 0.049 0.343 0.776 -1.127 -0.196 RESID 252 (D): ----- -0.646 ----- 0.737 2.198 ----- RESID 254 (S): ----- -0.493 ----- -0.030 0.236 ----- RESID 255 (A): ----- -0.086 ----- 0.236 -0.824 ----- RESID 256 (E): -0.167 -0.050 1.135 -0.452 0.124 0.091 RESID 257 (T): 3.926 -0.110 -0.791 -0.387 -0.346 -0.175 RESID 258 (L): 0.972 -0.136 ----- 0.373 0.026 0.768 RESID 259 (Q): 0.316 0.047 -0.576 -0.615 -1.086 0.209 RESID 260 (A): 0.256 -0.041 0.537 -0.259 -0.067 -0.118 RESID 261 (R): -1.430 -0.222 -0.134 0.910 -0.451 0.169 RESID 262 (R): 1.891 -0.100 0.303 0.000 0.059 -0.101 RESID 263 (E): -1.611 -0.035 -0.853 -0.737 0.330 0.163 RESID 264 (W): -4.237 0.253 -0.920 -0.904 2.723 -0.847 RESID 265 (G): -1.154 ----- -0.598 0.993 ----- -0.045 RESID 266 (P): ----- 0.055 ----- -0.153 0.701 ----- RESID 267 (I): 0.004 -0.262 -1.571 0.057 0.866 -0.152 RESID 268 (F): 0.698 -0.518 -0.791 -0.028 0.664 0.623 RESID 269 (N): -2.497 -0.166 0.193 -0.185 -0.666 0.532 RESID 270 (I): 0.833 0.152 -0.278 -0.680 0.970 -0.513 RESID 271 (L): -2.721 0.161 0.120 -0.870 0.053 0.024 RESID 272 (K): 0.680 -0.079 1.397 -0.651 0.271 0.957 RESID 273 (E): 1.773 -0.101 -1.183 -0.215 -0.245 -0.004 RESID 274 (K): -1.436 -0.108 -0.954 -1.502 -1.333 -0.253 RESID 275 (N): -3.755 0.243 0.184 0.417 0.180 -0.524 RESID 276 (F): -1.041 -0.130 -1.970 1.049 -1.174 -0.022 RESID 277 (Q): -1.788 -0.161 -1.509 0.666 -0.141 0.130 RESID 278 (P): ----- 0.573 ----- -0.642 1.362 ----- RESID 279 (R): -6.839 -0.384 -0.109 0.573 0.904 -0.153 RESID 280 (I): -0.566 -0.064 -0.506 0.137 -0.856 0.037 RESID 281 (S): 1.715 -0.141 -0.669 -0.275 -0.852 0.529 RESID 282 (Y): -1.450 0.034 ----- -0.912 0.158 -0.265 RESID 283 (P): ----- 0.285 ----- 0.471 0.718 ----- RESID 284 (A): 7.978 -0.254 -0.163 0.134 0.301 0.365 RESID 285 (K): 2.012 0.411 0.432 -0.185 -0.160 0.878 RESID 286 (L): 0.754 0.095 0.273 -0.040 -1.564 0.072 RESID 287 (S): -0.167 0.451 0.720 -0.660 1.876 0.657 RESID 288 (F): -5.308 -0.658 -1.181 0.349 -3.068 -0.096 RESID 289 (I): -1.951 -0.401 0.677 -0.308 -1.544 0.382 RESID 290 (S): 0.579 -0.034 -0.314 0.261 -2.150 0.082 RESID 291 (E): 1.917 -0.203 0.480 0.119 -2.199 0.288 RESID 292 (G): 25.861 ----- ----- 0.441 ----- 0.408 RESID 293 (E): -0.993 -0.141 -1.233 -0.407 1.037 -0.553 RESID 294 (I): 0.767 -0.541 -1.486 0.494 -0.912 -0.094 RESID 295 (K): 1.287 -0.369 -0.545 -0.674 -0.510 0.048 RESID 296 (Y): -3.812 -0.178 0.111 -0.213 0.597 -0.459 RESID 297 (F): -1.966 -0.264 0.110 0.249 0.049 0.632 RESID 298 (I): -0.306 0.045 -1.164 -0.585 -0.513 -0.391 RESID 299 (D): -4.144 -0.472 -1.233 0.173 -0.843 -0.495 RESID 300 (K): -4.542 -0.177 0.162 0.081 0.582 -0.259 RESID 301 (Q): 4.198 -0.264 -0.621 0.365 -0.780 -0.435 RESID 302 (M): -0.356 0.080 1.225 0.155 0.906 0.688 RESID 303 (L): 0.335 0.622 ----- -0.579 -0.207 0.060 RESID 304 (R): 2.137 -0.151 0.031 0.187 0.298 0.930 RESID 305 (D): -0.794 -0.166 0.409 0.066 -0.267 0.418 RESID 306 (F): 1.947 -0.106 ----- 0.068 1.152 -0.199 RESID 307 (V): -6.621 0.156 -0.794 -0.999 0.749 0.142 RESID 308 (T): 0.668 -0.304 -0.633 0.776 0.525 -0.426 RESID 309 (T): -5.297 -0.029 ----- -1.060 -1.162 -0.852 RESID 310 (R): 1.676 0.001 -0.397 -0.985 0.335 -0.634 RESID 311 (P): ----- -0.165 ----- 0.041 0.348 ----- RESID 312 (A): ----- -0.179 ----- 0.176 -0.487 ----- RESID 313 (L): -0.705 -0.063 -0.118 -0.999 0.973 -0.771 RESID 314 (K): 0.931 -0.474 -0.695 0.280 -1.040 0.848 RESID 315 (E): -3.210 -0.087 -0.826 -0.324 -0.382 -0.063 RESID 316 (L): -2.998 0.031 0.564 -0.784 0.855 -0.375 RESID 317 (L): -2.629 0.194 -1.142 -1.331 1.632 -0.258 RESID 318 (K): -1.265 0.032 -0.352 -0.007 -0.448 -0.456 RESID 319 (E): 1.533 0.085 0.222 0.021 -0.342 -0.533 RESID 320 (A): -0.305 -0.003 0.044 -0.730 -0.109 0.726 RESID 321 (L): 0.496 0.108 -0.146 -0.604 0.997 0.141 RESID 322 (N): 4.431 0.133 ----- -0.601 1.447 0.078 RESID 323 (M): ----- ----- ----- -1.893 -0.554 ----- RESID 324 (E): 2.356 -0.110 ----- -0.125 -0.699 0.251 RESID 325 (R): ----- ----- ----- -1.834 0.432 ----- RESID 326 (N): 7.062 ----- ----- 1.292 ----- -0.361 RESID 327 (N): ----- -0.019 ----- -0.697 -0.002 ----- RESID 328 (R): 6.848 -0.286 ----- 2.006 -0.873 0.060 DATA CS_STAT_INFO N RMS: 3.856 ppm Count: 140 Average Difference: -0.071 +/- 3.869 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 172 Average Difference: 0.076 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 117 Average Difference: 0.255 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.730 ppm Count: 170 Average Difference: 0.188 +/- 0.708 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 162 Average Difference: 0.094 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 141 Average Difference: -0.101 +/- 0.458 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.139 0.131 RESID 157 (N): HA 5.120 5.120 5.835 -0.715 RESID 157 (N): C 175.250 175.250 173.520 1.730 RESID 157 (N): CA 52.680 52.680 51.861 0.819 RESID 157 (N): CB 40.270 40.270 40.998 -0.728 RESID 158 (L): N 120.760 120.760 122.172 -1.412 RESID 158 (L): HA 4.630 4.630 4.732 -0.102 RESID 158 (L): CA 54.780 54.780 54.034 0.746 RESID 158 (L): CB 44.390 44.390 46.913 -2.523 RESID 158 (L): H 8.760 8.760 9.070 -0.310 RESID 159 (R): HA 5.330 5.330 4.758 0.572 RESID 159 (R): C 174.330 174.330 174.564 -0.234 RESID 159 (R): CA 54.020 54.020 54.971 -0.952 RESID 159 (R): CB 33.450 33.450 31.946 1.504 RESID 160 (L): N 122.550 122.550 127.242 -4.692 RESID 160 (L): HA 5.050 5.050 4.779 0.271 RESID 160 (L): C 176.470 176.470 174.360 2.110 RESID 160 (L): CA 52.990 52.990 54.195 -1.205 RESID 160 (L): CB 43.380 43.380 44.992 -1.612 RESID 160 (L): H 9.360 9.360 8.386 0.974 RESID 161 (I): N 127.980 127.980 126.443 1.537 RESID 161 (I): HA 3.920 3.920 4.160 -0.240 RESID 161 (I): C 175.320 175.320 175.020 0.300 RESID 161 (I): CA 61.620 61.620 60.632 0.988 RESID 161 (I): CB 40.410 40.410 39.686 0.724 RESID 161 (I): H 9.240 9.240 8.482 0.758 RESID 162 (G): N 115.560 115.560 113.803 1.757 RESID 162 (G): C 174.730 174.730 173.933 0.797 RESID 162 (G): CA 44.590 44.590 44.882 -0.292 RESID 162 (G): H 8.920 8.920 8.649 0.271 RESID 163 (V): N 125.950 125.950 121.691 4.259 RESID 163 (V): HA 3.840 3.840 4.376 -0.536 RESID 163 (V): CA 60.420 60.420 59.577 0.843 RESID 163 (V): CB 30.810 30.810 32.252 -1.442 RESID 163 (V): H 8.840 8.840 8.074 0.766 RESID 164 (P): HA 4.050 4.050 4.418 -0.368 RESID 164 (P): CA 63.600 63.600 62.855 0.745 RESID 164 (P): CB 32.150 32.150 32.237 -0.087 RESID 165 (E): N 123.600 123.600 119.224 4.376 RESID 165 (E): HA 4.270 4.270 4.514 -0.244 RESID 165 (E): C 176.190 176.190 176.478 -0.288 RESID 165 (E): CA 56.420 56.420 55.665 0.755 RESID 165 (E): CB 29.980 29.980 31.390 -1.410 RESID 165 (E): H 8.650 8.650 8.343 0.307 RESID 166 (S): N 117.060 117.060 117.062 -0.002 RESID 166 (S): HA 4.520 4.520 4.739 -0.219 RESID 166 (S): CA 57.080 57.080 57.010 0.070 RESID 166 (S): CB 64.540 64.540 64.896 -0.356 RESID 166 (S): H 8.570 8.570 8.688 -0.118 RESID 167 (D): HA 4.240 4.240 4.462 -0.222 RESID 167 (D): CA 55.900 55.900 56.346 -0.446 RESID 167 (D): CB 40.350 40.350 40.804 -0.454 RESID 168 (V): N 114.670 114.670 114.146 0.524 RESID 168 (V): HA 4.110 4.110 4.391 -0.281 RESID 168 (V): C 175.330 175.330 175.315 0.015 RESID 168 (V): CA 60.990 60.990 61.344 -0.354 RESID 168 (V): CB 31.920 31.920 31.562 0.358 RESID 168 (V): H 7.670 7.670 7.408 0.262 RESID 169 (E): N 124.450 124.450 123.129 1.321 RESID 169 (E): HA 3.900 3.900 4.150 -0.250 RESID 169 (E): C 174.200 174.200 175.001 -0.801 RESID 169 (E): CA 57.700 57.700 57.065 0.636 RESID 169 (E): CB 31.530 31.530 30.465 1.065 RESID 169 (E): H 7.900 7.900 7.794 0.106 RESID 170 (N): N 121.180 121.180 121.569 -0.389 RESID 170 (N): HA 4.810 4.810 4.880 -0.070 RESID 170 (N): CA 51.390 51.390 52.142 -0.752 RESID 170 (N): CB 39.120 39.120 40.460 -1.340 RESID 170 (N): H 7.230 7.230 7.986 -0.756 RESID 171 (G): CA 47.640 47.640 47.357 0.283 RESID 172 (T): N 117.710 117.710 118.324 -0.614 RESID 172 (T): HA 3.940 3.940 3.953 -0.013 RESID 172 (T): C 175.870 175.870 176.787 -0.917 RESID 172 (T): CA 65.440 65.440 66.343 -0.903 RESID 172 (T): CB 68.690 68.690 68.333 0.357 RESID 172 (T): H 7.810 7.810 7.877 -0.067 RESID 173 (K): N 122.140 122.140 122.376 -0.236 RESID 173 (K): HA 4.090 4.090 4.217 -0.127 RESID 173 (K): C 179.550 179.550 179.232 0.318 RESID 173 (K): CA 58.490 58.490 59.529 -1.039 RESID 173 (K): CB 32.340 32.340 32.283 0.057 RESID 173 (K): H 8.060 8.060 7.934 0.126 RESID 174 (L): N 121.140 121.140 119.954 1.186 RESID 174 (L): HA 3.880 3.880 3.946 -0.066 RESID 174 (L): C 178.410 178.410 179.176 -0.766 RESID 174 (L): CA 58.160 58.160 58.096 0.063 RESID 174 (L): CB 42.330 42.330 41.841 0.489 RESID 174 (L): H 8.220 8.220 7.970 0.250 RESID 175 (E): N 119.870 119.870 118.637 1.233 RESID 175 (E): HA 3.640 3.640 3.854 -0.214 RESID 175 (E): C 178.860 178.860 179.166 -0.306 RESID 175 (E): CA 60.410 60.410 59.910 0.500 RESID 175 (E): CB 28.870 28.870 29.206 -0.336 RESID 175 (E): H 8.440 8.440 7.992 0.448 RESID 176 (N): N 118.290 118.290 118.235 0.055 RESID 176 (N): HA 4.330 4.330 4.431 -0.101 RESID 176 (N): C 177.110 177.110 177.910 -0.800 RESID 176 (N): CA 55.810 55.810 56.145 -0.335 RESID 176 (N): CB 37.860 37.860 38.397 -0.537 RESID 176 (N): H 8.100 8.100 8.035 0.065 RESID 177 (T): N 119.380 119.380 117.958 1.422 RESID 177 (T): HA 3.880 3.880 4.077 -0.197 RESID 177 (T): C 175.580 175.580 176.468 -0.888 RESID 177 (T): CA 66.790 66.790 66.678 0.112 RESID 177 (T): CB 67.950 67.950 68.654 -0.704 RESID 177 (T): H 8.260 8.260 8.104 0.156 RESID 178 (L): N 121.970 121.970 122.223 -0.253 RESID 178 (L): HA 3.900 3.900 3.996 -0.096 RESID 178 (L): CA 57.640 57.640 58.318 -0.678 RESID 178 (L): CB 40.560 40.560 41.775 -1.215 RESID 178 (L): H 7.850 7.850 7.781 0.069 RESID 179 (Q): N 118.290 118.290 118.624 -0.334 RESID 179 (Q): HA 3.950 3.950 3.915 0.035 RESID 179 (Q): C 178.520 178.520 178.221 0.299 RESID 179 (Q): CA 58.960 58.960 59.371 -0.411 RESID 179 (Q): CB 27.090 27.090 28.410 -1.320 RESID 179 (Q): H 7.930 7.930 7.820 0.110 RESID 180 (D): N 121.570 121.570 119.927 1.643 RESID 180 (D): HA 4.300 4.300 4.404 -0.104 RESID 180 (D): C 179.320 179.320 178.896 0.424 RESID 180 (D): CA 57.470 57.470 57.312 0.158 RESID 180 (D): CB 39.560 39.560 40.485 -0.925 RESID 180 (D): H 8.450 8.450 7.987 0.463 RESID 181 (I): N 121.280 121.280 120.589 0.691 RESID 181 (I): HA 3.340 3.340 3.612 -0.272 RESID 181 (I): C 179.000 179.000 178.142 0.858 RESID 181 (I): CA 65.760 65.760 65.349 0.411 RESID 181 (I): CB 38.060 38.060 37.864 0.197 RESID 181 (I): H 8.150 8.150 7.707 0.443 RESID 182 (I): N 122.660 122.660 119.758 2.902 RESID 182 (I): HA 3.630 3.630 3.664 -0.034 RESID 182 (I): C 177.360 177.360 178.369 -1.009 RESID 182 (I): CA 66.280 66.280 65.667 0.613 RESID 182 (I): CB 37.650 37.650 37.587 0.063 RESID 182 (I): H 8.330 8.330 7.586 0.744 RESID 183 (Q): N 118.280 118.280 118.160 0.120 RESID 183 (Q): HA 3.700 3.700 4.012 -0.312 RESID 183 (Q): C 177.200 177.200 178.261 -1.061 RESID 183 (Q): CA 58.800 58.800 58.727 0.073 RESID 183 (Q): CB 28.150 28.150 28.573 -0.423 RESID 183 (Q): H 8.500 8.500 7.801 0.699 RESID 184 (E): N 116.240 116.240 118.655 -2.415 RESID 184 (E): HA 3.870 3.870 4.027 -0.157 RESID 184 (E): C 176.710 176.710 178.191 -1.481 RESID 184 (E): CA 58.080 58.080 58.927 -0.847 RESID 184 (E): CB 29.910 29.910 29.922 -0.011 RESID 184 (E): H 8.040 8.040 7.911 0.129 RESID 185 (N): N 111.370 111.370 113.937 -2.567 RESID 185 (N): HA 4.450 4.450 4.634 -0.184 RESID 185 (N): C 173.760 173.760 174.870 -1.110 RESID 185 (N): CA 54.800 54.800 53.864 0.937 RESID 185 (N): CB 41.800 41.800 40.078 1.722 RESID 185 (N): H 7.110 7.110 7.621 -0.511 RESID 186 (F): N 117.200 117.200 118.124 -0.924 RESID 186 (F): HA 5.490 5.490 5.108 0.382 RESID 186 (F): CA 52.530 52.530 53.867 -1.337 RESID 186 (F): CB 38.990 38.990 38.050 0.940 RESID 186 (F): H 8.490 8.490 8.086 0.404 RESID 187 (P): HA 4.140 4.140 4.242 -0.102 RESID 187 (P): CA 65.140 65.140 65.891 -0.751 RESID 187 (P): CB 31.470 31.470 32.051 -0.581 RESID 188 (N): HA 4.430 4.430 4.437 -0.007 RESID 188 (N): CA 55.450 55.450 56.349 -0.899 RESID 188 (N): CB 37.420 37.420 37.910 -0.490 RESID 189 (L): N 121.260 121.260 120.428 0.832 RESID 189 (L): HA 4.060 4.060 3.978 0.082 RESID 189 (L): C 178.180 178.180 178.331 -0.151 RESID 189 (L): CA 56.850 56.850 57.754 -0.904 RESID 189 (L): CB 41.830 41.830 41.772 0.059 RESID 189 (L): H 7.710 7.710 7.582 0.128 RESID 190 (A): N 120.060 120.060 121.219 -1.159 RESID 190 (A): HA 4.060 4.060 4.048 0.012 RESID 190 (A): C 178.270 178.270 179.184 -0.914 RESID 190 (A): CA 53.730 53.730 54.867 -1.137 RESID 190 (A): CB 18.650 18.650 18.314 0.336 RESID 190 (A): H 7.790 7.790 7.803 -0.013 RESID 191 (R): N 115.850 115.850 117.944 -2.094 RESID 191 (R): HA 4.110 4.110 4.111 -0.001 RESID 191 (R): C 177.200 177.200 179.245 -2.045 RESID 191 (R): CA 57.280 57.280 58.315 -1.035 RESID 191 (R): CB 30.360 30.360 30.462 -0.102 RESID 191 (R): H 7.490 7.490 7.841 -0.351 RESID 192 (Q): N 117.100 117.100 117.779 -0.679 RESID 192 (Q): HA 4.110 4.110 4.170 -0.060 RESID 192 (Q): C 175.680 175.680 176.652 -0.972 RESID 192 (Q): CA 56.530 56.530 56.682 -0.152 RESID 192 (Q): CB 29.280 29.280 28.777 0.503 RESID 192 (Q): H 7.740 7.740 7.745 -0.005 RESID 193 (A): N 120.830 120.830 121.675 -0.845 RESID 193 (A): HA 4.160 4.160 4.052 0.108 RESID 193 (A): CA 52.540 52.540 52.769 -0.229 RESID 193 (A): CB 19.200 19.200 17.302 1.898 RESID 193 (A): H 7.920 7.920 7.822 0.098 RESID 194 (N): HA 4.560 4.560 4.710 -0.150 RESID 194 (N): CA 53.010 53.010 52.820 0.190 RESID 194 (N): CB 38.280 38.280 38.714 -0.434 RESID 195 (V): N 119.820 119.820 120.175 -0.355 RESID 195 (V): HA 3.890 3.890 4.295 -0.405 RESID 195 (V): C 174.930 174.930 174.917 0.013 RESID 195 (V): CA 62.620 62.620 62.016 0.604 RESID 195 (V): CB 31.960 31.960 31.725 0.235 RESID 195 (V): H 8.180 8.180 7.783 0.397 RESID 196 (Q): N 124.940 124.940 128.030 -3.090 RESID 196 (Q): HA 4.470 4.470 4.696 -0.226 RESID 196 (Q): C 175.260 175.260 174.640 0.620 RESID 196 (Q): CA 55.150 55.150 54.619 0.531 RESID 196 (Q): CB 30.410 30.410 30.273 0.137 RESID 196 (Q): H 8.130 8.130 8.661 -0.531 RESID 197 (I): N 125.340 125.340 127.112 -1.772 RESID 197 (I): HA 3.940 3.940 4.177 -0.237 RESID 197 (I): C 175.050 175.050 175.507 -0.457 RESID 197 (I): CA 61.150 61.150 61.303 -0.153 RESID 197 (I): CB 39.650 39.650 39.118 0.532 RESID 197 (I): H 8.900 8.900 8.855 0.045 RESID 198 (Q): N 126.980 126.980 127.258 -0.278 RESID 198 (Q): HA 4.180 4.180 4.295 -0.115 RESID 198 (Q): C 175.360 175.360 175.876 -0.516 RESID 198 (Q): CA 56.700 56.700 56.958 -0.258 RESID 198 (Q): CB 30.360 30.360 30.866 -0.506 RESID 198 (Q): H 9.020 9.020 8.445 0.575 RESID 199 (E): N 116.650 116.650 117.394 -0.744 RESID 199 (E): HA 4.420 4.420 4.591 -0.171 RESID 199 (E): C 172.930 172.930 174.119 -1.189 RESID 199 (E): CA 55.470 55.470 56.022 -0.552 RESID 199 (E): CB 33.650 33.650 34.037 -0.387 RESID 199 (E): H 7.570 7.570 7.599 -0.029 RESID 200 (I): N 122.690 122.690 122.718 -0.028 RESID 200 (I): HA 5.050 5.050 4.875 0.175 RESID 200 (I): C 172.540 172.540 174.302 -1.762 RESID 200 (I): CA 59.770 59.770 60.363 -0.593 RESID 200 (I): CB 40.760 40.760 40.367 0.393 RESID 200 (I): H 8.460 8.460 8.722 -0.262 RESID 201 (Q): N 120.700 120.700 124.777 -4.077 RESID 201 (Q): HA 4.550 4.550 4.639 -0.089 RESID 201 (Q): C 174.830 174.830 173.853 0.977 RESID 201 (Q): CA 54.680 54.680 54.292 0.388 RESID 201 (Q): CB 32.480 32.480 33.637 -1.157 RESID 201 (Q): H 8.240 8.240 8.449 -0.209 RESID 202 (R): N 121.290 121.290 121.832 -0.542 RESID 202 (R): HA 4.890 4.890 4.800 0.090 RESID 202 (R): C 175.650 175.650 176.353 -0.703 RESID 202 (R): CA 55.380 55.380 55.499 -0.119 RESID 202 (R): CB 30.700 30.700 31.205 -0.505 RESID 202 (R): H 8.790 8.790 8.518 0.272 RESID 203 (T): N 115.260 115.260 118.167 -2.907 RESID 203 (T): HA 4.560 4.560 4.881 -0.321 RESID 203 (T): CA 56.920 56.920 58.735 -1.815 RESID 203 (T): CB 71.090 71.090 71.620 -0.530 RESID 203 (T): H 8.110 8.110 8.544 -0.434 RESID 204 (P): HA 4.820 4.820 4.764 0.056 RESID 204 (P): CA 62.930 62.930 62.724 0.206 RESID 204 (P): CB 34.070 34.070 33.839 0.231 RESID 205 (Q): HA 3.870 3.870 4.102 -0.232 RESID 205 (Q): CA 58.040 58.040 59.304 -1.264 RESID 205 (Q): CB 28.940 28.940 28.711 0.229 RESID 206 (R): N 117.790 117.790 118.435 -0.645 RESID 206 (R): HA 4.310 4.310 4.261 0.049 RESID 206 (R): CA 55.110 55.110 56.345 -1.235 RESID 206 (R): CB 31.260 31.260 30.559 0.701 RESID 206 (R): H 7.640 7.640 8.361 -0.721 RESID 207 (Y): HA 4.290 4.290 4.525 -0.235 RESID 207 (Y): CA 57.400 57.400 57.272 0.128 RESID 207 (Y): CB 38.950 38.950 37.986 0.964 RESID 210 (R): CA 58.800 58.800 56.863 1.937 RESID 210 (R): CB 29.770 29.770 31.112 -1.342 RESID 211 (R): CA 55.850 55.850 55.679 0.171 RESID 211 (R): CB 30.960 30.960 31.932 -0.972 RESID 212 (A): HA 4.180 4.180 4.254 -0.074 RESID 212 (A): CA 53.280 53.280 53.513 -0.233 RESID 212 (A): CB 19.420 19.420 18.535 0.885 RESID 213 (T): N 110.780 110.780 113.564 -2.784 RESID 213 (T): HA 4.590 4.590 4.440 0.150 RESID 213 (T): CA 58.410 58.410 60.390 -1.980 RESID 213 (T): CB 69.580 69.580 68.817 0.763 RESID 213 (T): H 7.390 7.390 7.629 -0.239 RESID 214 (P): HA 4.430 4.430 4.433 -0.003 RESID 214 (P): CA 62.370 62.370 62.702 -0.332 RESID 214 (P): CB 32.860 32.860 32.451 0.409 RESID 215 (R): N 123.370 123.370 121.430 1.940 RESID 215 (R): HA 4.070 4.070 4.112 -0.042 RESID 215 (R): C 178.150 178.150 176.357 1.793 RESID 215 (R): CA 56.830 56.830 56.959 -0.129 RESID 215 (R): CB 31.130 31.130 31.079 0.051 RESID 215 (R): H 9.080 9.080 8.219 0.861 RESID 216 (H): N 122.770 122.770 117.335 5.435 RESID 216 (H): HA 4.680 4.680 4.733 -0.053 RESID 216 (H): CA 55.150 55.150 55.290 -0.140 RESID 216 (H): CB 32.350 32.350 32.516 -0.166 RESID 216 (H): H 8.970 8.970 7.852 1.118 RESID 217 (I): N 119.380 119.380 119.972 -0.592 RESID 217 (I): HA 4.560 4.560 4.418 0.142 RESID 217 (I): CA 59.680 59.680 60.854 -1.174 RESID 217 (I): CB 41.330 41.330 39.800 1.530 RESID 217 (I): H 8.240 8.240 8.222 0.018 RESID 218 (I): N 124.610 124.610 126.870 -2.260 RESID 218 (I): HA 4.890 4.890 4.851 0.039 RESID 218 (I): C 175.090 175.090 175.014 0.076 RESID 218 (I): CA 58.820 58.820 58.513 0.307 RESID 218 (I): CB 39.100 39.100 38.402 0.698 RESID 218 (I): H 8.990 8.990 8.519 0.471 RESID 219 (V): N 125.660 125.660 127.008 -1.348 RESID 219 (V): HA 4.370 4.370 4.446 -0.076 RESID 219 (V): C 173.230 173.230 174.684 -1.454 RESID 219 (V): CA 60.060 60.060 60.836 -0.776 RESID 219 (V): CB 34.560 34.560 33.672 0.888 RESID 219 (V): H 8.790 8.790 8.567 0.223 RESID 220 (R): N 126.240 126.240 125.681 0.559 RESID 220 (R): HA 4.670 4.670 4.940 -0.270 RESID 220 (R): C 175.790 175.790 175.203 0.587 RESID 220 (R): CA 54.390 54.390 54.490 -0.100 RESID 220 (R): CB 32.380 32.380 31.962 0.418 RESID 220 (R): H 8.640 8.640 8.563 0.077 RESID 221 (F): N 126.560 126.560 124.024 2.536 RESID 221 (F): HA 4.790 4.790 4.766 0.024 RESID 221 (F): C 175.590 175.590 176.587 -0.997 RESID 221 (F): CA 58.290 58.290 58.088 0.202 RESID 221 (F): CB 40.760 40.760 40.448 0.312 RESID 221 (F): H 9.250 9.250 8.388 0.862 RESID 222 (T): N 114.780 114.780 116.694 -1.914 RESID 222 (T): HA 3.900 3.900 4.207 -0.307 RESID 222 (T): C 174.910 174.910 175.361 -0.451 RESID 222 (T): CA 65.610 65.610 65.245 0.365 RESID 222 (T): CB 68.390 68.390 69.443 -1.053 RESID 222 (T): H 8.290 8.290 8.415 -0.125 RESID 223 (K): N 118.710 118.710 122.089 -3.379 RESID 223 (K): HA 4.740 4.740 4.660 0.080 RESID 223 (K): CA 54.130 54.130 54.965 -0.834 RESID 223 (K): CB 33.910 33.910 33.060 0.850 RESID 223 (K): H 7.900 7.900 8.075 -0.175 RESID 224 (V): HA 3.800 3.800 3.622 0.178 RESID 224 (V): CA 65.400 65.400 66.429 -1.029 RESID 224 (V): CB 31.490 31.490 31.466 0.024 RESID 225 (E): N 120.080 120.080 119.756 0.324 RESID 225 (E): HA 4.060 4.060 4.001 0.059 RESID 225 (E): C 178.150 178.150 179.044 -0.894 RESID 225 (E): CA 58.950 58.950 59.240 -0.290 RESID 225 (E): CB 28.640 28.640 29.107 -0.467 RESID 225 (E): H 9.190 9.190 8.554 0.636 RESID 226 (M): N 118.130 118.130 119.417 -1.287 RESID 226 (M): HA 3.900 3.900 3.992 -0.092 RESID 226 (M): C 176.870 176.870 177.737 -0.867 RESID 226 (M): CA 57.190 57.190 57.604 -0.414 RESID 226 (M): CB 31.280 31.280 31.781 -0.501 RESID 226 (M): H 7.470 7.470 7.430 0.040 RESID 227 (K): N 119.370 119.370 119.070 0.300 RESID 227 (K): HA 3.390 3.390 3.368 0.022 RESID 227 (K): C 177.370 177.370 178.472 -1.102 RESID 227 (K): CA 59.480 59.480 59.718 -0.237 RESID 227 (K): CB 31.260 31.260 32.178 -0.919 RESID 227 (K): H 6.980 6.980 7.553 -0.573 RESID 228 (E): N 116.640 116.640 119.191 -2.551 RESID 228 (E): HA 3.810 3.810 3.938 -0.128 RESID 228 (E): C 179.260 179.260 178.372 0.888 RESID 228 (E): CA 58.960 58.960 59.276 -0.316 RESID 228 (E): CB 28.920 28.920 29.249 -0.329 RESID 228 (E): H 7.660 7.660 7.811 -0.151 RESID 229 (K): N 118.920 118.920 119.519 -0.599 RESID 229 (K): HA 3.740 3.740 3.890 -0.150 RESID 229 (K): C 179.450 179.450 178.669 0.781 RESID 229 (K): CA 59.730 59.730 59.290 0.440 RESID 229 (K): CB 32.560 32.560 32.237 0.323 RESID 229 (K): H 7.930 7.930 7.589 0.341 RESID 230 (M): N 119.030 119.030 119.509 -0.479 RESID 230 (M): HA 3.480 3.480 3.709 -0.229 RESID 230 (M): C 176.880 176.880 177.959 -1.079 RESID 230 (M): CA 58.520 58.520 58.773 -0.253 RESID 230 (M): CB 31.590 31.590 32.329 -0.739 RESID 230 (M): H 7.740 7.740 7.496 0.244 RESID 231 (L): N 118.880 118.880 119.323 -0.443 RESID 231 (L): HA 3.760 3.760 3.792 -0.032 RESID 231 (L): C 179.130 179.130 178.606 0.524 RESID 231 (L): CA 57.710 57.710 57.964 -0.254 RESID 231 (L): CB 41.520 41.520 41.490 0.030 RESID 231 (L): H 7.840 7.840 7.715 0.125 RESID 232 (R): N 119.170 119.170 119.217 -0.047 RESID 232 (R): HA 3.770 3.770 3.776 -0.006 RESID 232 (R): C 178.200 178.200 178.125 0.075 RESID 232 (R): CA 59.360 59.360 59.545 -0.185 RESID 232 (R): CB 29.720 29.720 30.112 -0.392 RESID 232 (R): H 8.080 8.080 7.824 0.256 RESID 233 (A): N 121.390 121.390 120.976 0.414 RESID 233 (A): HA 3.890 3.890 4.008 -0.118 RESID 233 (A): C 180.430 180.430 179.255 1.175 RESID 233 (A): CA 54.560 54.560 54.740 -0.180 RESID 233 (A): CB 16.910 16.910 17.860 -0.950 RESID 233 (A): H 7.580 7.580 7.731 -0.151 RESID 234 (A): N 120.730 120.730 121.611 -0.881 RESID 234 (A): HA 3.950 3.950 4.268 -0.318 RESID 234 (A): C 179.950 179.950 179.243 0.707 RESID 234 (A): CA 55.420 55.420 55.152 0.268 RESID 234 (A): CB 18.890 18.890 18.412 0.478 RESID 234 (A): H 8.000 8.000 7.656 0.344 RESID 235 (R): N 120.080 120.080 118.746 1.334 RESID 235 (R): HA 3.970 3.970 3.982 -0.011 RESID 235 (R): C 178.900 178.900 178.892 0.008 RESID 235 (R): CA 59.090 59.090 59.017 0.073 RESID 235 (R): CB 29.500 29.500 30.030 -0.530 RESID 235 (R): H 8.140 8.140 7.968 0.172 RESID 236 (E): N 118.410 118.410 118.329 0.081 RESID 236 (E): HA 3.910 3.910 4.054 -0.144 RESID 236 (E): C 178.010 178.010 178.810 -0.800 RESID 236 (E): CA 58.490 58.490 58.673 -0.183 RESID 236 (E): CB 29.440 29.440 29.623 -0.183 RESID 236 (E): H 8.040 8.040 7.805 0.235 RESID 237 (K): N 118.720 118.720 118.312 0.408 RESID 237 (K): HA 4.200 4.200 4.092 0.108 RESID 237 (K): C 178.260 178.260 177.970 0.290 RESID 237 (K): CA 57.780 57.780 57.807 -0.028 RESID 237 (K): CB 33.480 33.480 33.143 0.337 RESID 237 (K): H 7.820 7.820 7.938 -0.118 RESID 238 (G): N 107.260 107.260 106.599 0.661 RESID 238 (G): C 172.950 172.950 173.676 -0.726 RESID 238 (G): CA 46.010 46.010 45.263 0.747 RESID 238 (G): H 8.000 8.000 8.212 -0.212 RESID 239 (R): N 121.760 121.760 120.576 1.184 RESID 239 (R): HA 4.320 4.320 4.497 -0.177 RESID 239 (R): C 173.520 173.520 173.577 -0.057 RESID 239 (R): CA 55.630 55.630 55.532 0.098 RESID 239 (R): CB 31.420 31.420 32.432 -1.012 RESID 239 (R): H 7.410 7.410 7.744 -0.334 RESID 240 (V): N 126.490 126.490 125.978 0.512 RESID 240 (V): HA 4.130 4.130 4.503 -0.373 RESID 240 (V): C 175.120 175.120 174.604 0.516 RESID 240 (V): CA 60.780 60.780 61.426 -0.646 RESID 240 (V): CB 33.570 33.570 34.828 -1.258 RESID 240 (V): H 8.800 8.800 8.664 0.136 RESID 241 (T): N 115.050 115.050 118.701 -3.651 RESID 241 (T): HA 5.040 5.040 5.079 -0.039 RESID 241 (T): C 173.640 173.640 173.259 0.381 RESID 241 (T): CA 59.290 59.290 59.941 -0.651 RESID 241 (T): CB 72.630 72.630 71.739 0.891 RESID 241 (T): H 8.880 8.880 8.472 0.408 RESID 242 (L): N 118.610 118.610 124.761 -6.151 RESID 242 (L): HA 4.500 4.500 4.688 -0.188 RESID 242 (L): CA 53.800 53.800 53.958 -0.158 RESID 242 (L): CB 43.920 43.920 43.846 0.074 RESID 242 (L): H 8.760 8.760 8.819 -0.059 RESID 243 (K): HA 3.740 3.740 3.926 -0.186 RESID 243 (K): CA 55.990 55.990 57.199 -1.209 RESID 243 (K): CB 29.030 29.030 30.810 -1.780 RESID 243 (K): H 11.730 11.730 9.262 2.468 RESID 244 (G): N 128.890 128.890 102.583 26.307 RESID 244 (G): C 173.220 173.220 174.780 -1.560 RESID 244 (G): CA 45.100 45.100 45.070 0.030 RESID 244 (G): H 9.020 9.020 8.109 0.911 RESID 245 (K): N 123.000 123.000 121.968 1.032 RESID 245 (K): HA 4.700 4.700 4.786 -0.086 RESID 245 (K): CA 52.710 52.710 52.969 -0.259 RESID 245 (K): CB 32.510 32.510 33.493 -0.983 RESID 245 (K): H 7.670 7.670 7.679 -0.009 RESID 246 (P): HA 4.540 4.540 4.495 0.045 RESID 246 (P): CA 63.570 63.570 62.816 0.754 RESID 246 (P): CB 32.180 32.180 31.850 0.330 RESID 247 (I): N 119.200 119.200 118.073 1.127 RESID 247 (I): HA 4.580 4.580 4.603 -0.023 RESID 247 (I): C 173.710 173.710 174.069 -0.359 RESID 247 (I): CA 59.500 59.500 59.166 0.334 RESID 247 (I): CB 41.630 41.630 41.612 0.018 RESID 247 (I): H 8.420 8.420 8.245 0.175 RESID 248 (R): N 117.120 117.120 118.951 -1.831 RESID 248 (R): HA 4.690 4.690 4.833 -0.143 RESID 248 (R): C 173.680 173.680 174.453 -0.773 RESID 248 (R): CA 54.840 54.840 54.804 0.036 RESID 248 (R): CB 34.000 34.000 33.574 0.426 RESID 248 (R): H 8.410 8.410 8.222 0.188 RESID 249 (L): N 125.160 125.160 124.961 0.199 RESID 249 (L): HA 5.240 5.240 5.220 0.020 RESID 249 (L): C 175.560 175.560 176.474 -0.914 RESID 249 (L): CA 53.990 53.990 53.863 0.127 RESID 249 (L): CB 44.060 44.060 44.416 -0.356 RESID 249 (L): H 8.660 8.660 8.713 -0.053 RESID 250 (T): N 116.470 116.470 117.338 -0.868 RESID 250 (T): HA 4.580 4.580 4.837 -0.257 RESID 250 (T): C 171.980 171.980 171.837 0.143 RESID 250 (T): CA 59.370 59.370 60.952 -1.582 RESID 250 (T): CB 70.790 70.790 71.812 -1.022 RESID 250 (T): H 8.860 8.860 8.455 0.405 RESID 251 (V): N 117.290 117.290 114.242 3.048 RESID 251 (V): HA 4.550 4.550 4.557 -0.007 RESID 251 (V): C 174.770 174.770 174.187 0.583 RESID 251 (V): CA 60.910 60.910 60.726 0.184 RESID 251 (V): CB 33.870 33.870 35.203 -1.333 RESID 251 (V): H 8.070 8.070 8.123 -0.053 RESID 252 (D): HA 4.300 4.300 4.774 -0.474 RESID 252 (D): CA 55.800 55.800 53.339 2.461 RESID 252 (D): CB 42.700 42.700 42.214 0.486 RESID 254 (S): HA 4.280 4.280 4.581 -0.301 RESID 254 (S): CA 57.590 57.590 57.221 0.369 RESID 254 (S): CB 63.810 63.810 64.956 -1.146 RESID 255 (A): HA 4.000 4.000 4.142 -0.142 RESID 255 (A): CA 55.220 55.220 54.155 1.065 RESID 255 (A): CB 18.000 18.000 18.431 -0.431 RESID 256 (E): N 118.420 118.420 118.636 -0.216 RESID 256 (E): HA 3.960 3.960 4.053 -0.093 RESID 256 (E): C 179.050 179.050 178.497 0.553 RESID 256 (E): CA 59.690 59.690 59.503 0.187 RESID 256 (E): CB 28.920 28.920 29.266 -0.346 RESID 256 (E): H 8.770 8.770 8.034 0.736 RESID 257 (T): N 119.340 119.340 116.161 3.179 RESID 257 (T): HA 3.900 3.900 4.004 -0.104 RESID 257 (T): C 175.990 175.990 176.680 -0.690 RESID 257 (T): CA 65.720 65.720 66.677 -0.957 RESID 257 (T): CB 67.970 67.970 68.285 -0.315 RESID 257 (T): H 7.980 7.980 7.589 0.391 RESID 258 (L): N 122.650 122.650 120.421 2.229 RESID 258 (L): HA 3.790 3.790 3.878 -0.088 RESID 258 (L): CA 58.310 58.310 58.259 0.051 RESID 258 (L): CB 41.480 41.480 41.300 0.180 RESID 258 (L): H 8.270 8.270 7.490 0.780 RESID 259 (Q): N 119.290 119.290 118.767 0.523 RESID 259 (Q): HA 3.920 3.920 3.926 -0.006 RESID 259 (Q): C 177.610 177.610 178.065 -0.455 RESID 259 (Q): CA 58.590 58.590 58.705 -0.115 RESID 259 (Q): CB 27.590 27.590 28.156 -0.566 RESID 259 (Q): H 8.080 8.080 7.879 0.201 RESID 260 (A): N 122.190 122.190 122.628 -0.438 RESID 260 (A): HA 3.960 3.960 3.908 0.052 RESID 260 (A): C 180.380 180.380 179.762 0.618 RESID 260 (A): CA 54.920 54.920 55.396 -0.476 RESID 260 (A): CB 18.150 18.150 18.470 -0.320 RESID 260 (A): H 7.850 7.850 7.906 -0.056 RESID 261 (R): N 116.960 116.960 118.251 -1.291 RESID 261 (R): HA 3.840 3.840 4.096 -0.256 RESID 261 (R): C 179.040 179.040 179.256 -0.216 RESID 261 (R): CA 60.420 60.420 59.503 0.917 RESID 261 (R): CB 29.720 29.720 30.132 -0.412 RESID 261 (R): H 8.160 8.160 7.884 0.276 RESID 262 (R): N 120.630 120.630 118.224 2.406 RESID 262 (R): HA 3.950 3.950 4.102 -0.152 RESID 262 (R): C 179.880 179.880 179.569 0.311 RESID 262 (R): CA 59.210 59.210 58.645 0.565 RESID 262 (R): CB 29.950 29.950 29.465 0.485 RESID 262 (R): H 7.950 7.950 7.909 0.041 RESID 263 (E): N 119.350 119.350 120.260 -0.910 RESID 263 (E): HA 3.920 3.920 4.041 -0.121 RESID 263 (E): C 178.200 178.200 178.402 -0.202 RESID 263 (E): CA 58.360 58.360 59.219 -0.859 RESID 263 (E): CB 29.510 29.510 29.179 0.331 RESID 263 (E): H 8.030 8.030 7.919 0.111 RESID 264 (W): N 115.540 115.540 118.941 -3.401 RESID 264 (W): HA 4.890 4.890 4.666 0.224 RESID 264 (W): C 177.050 177.050 177.894 -0.844 RESID 264 (W): CA 57.260 57.260 57.673 -0.413 RESID 264 (W): CB 31.870 31.870 29.572 2.298 RESID 264 (W): H 7.450 7.450 8.119 -0.669 RESID 265 (G): N 107.210 107.210 108.164 -0.954 RESID 265 (G): C 172.760 172.760 173.343 -0.583 RESID 265 (G): CA 49.140 49.140 48.147 0.993 RESID 265 (G): H 7.900 7.900 7.960 -0.060 RESID 266 (P): HA 4.260 4.260 4.215 0.045 RESID 266 (P): CA 65.730 65.730 65.891 -0.161 RESID 266 (P): CB 32.060 32.060 31.363 0.697 RESID 267 (I): N 117.340 117.340 117.407 -0.067 RESID 267 (I): HA 3.380 3.380 3.647 -0.267 RESID 267 (I): C 176.360 176.360 177.912 -1.552 RESID 267 (I): CA 65.110 65.110 65.055 0.055 RESID 267 (I): CB 38.850 38.850 37.982 0.868 RESID 267 (I): H 7.610 7.610 7.768 -0.158 RESID 268 (F): N 120.580 120.580 119.948 0.632 RESID 268 (F): HA 3.420 3.420 3.944 -0.524 RESID 268 (F): C 176.540 176.540 177.328 -0.788 RESID 268 (F): CA 62.420 62.420 62.405 0.015 RESID 268 (F): CB 39.860 39.860 39.197 0.663 RESID 268 (F): H 8.980 8.980 8.392 0.588 RESID 269 (N): N 115.760 115.760 118.363 -2.603 RESID 269 (N): HA 4.300 4.300 4.493 -0.193 RESID 269 (N): C 177.910 177.910 177.781 0.129 RESID 269 (N): CA 56.450 56.450 56.344 0.105 RESID 269 (N): CB 37.830 37.830 38.310 -0.480 RESID 269 (N): H 8.610 8.610 8.086 0.524 RESID 270 (I): N 121.250 121.250 120.494 0.756 RESID 270 (I): HA 3.700 3.700 3.625 0.075 RESID 270 (I): C 177.420 177.420 178.035 -0.615 RESID 270 (I): CA 64.800 64.800 65.367 -0.567 RESID 270 (I): CB 38.770 38.770 37.819 0.951 RESID 270 (I): H 7.270 7.270 7.731 -0.461 RESID 271 (L): N 116.960 116.960 119.444 -2.484 RESID 271 (L): HA 3.600 3.600 3.430 0.170 RESID 271 (L): C 178.810 178.810 178.587 0.223 RESID 271 (L): CA 57.030 57.030 58.006 -0.976 RESID 271 (L): CB 41.110 41.110 40.996 0.114 RESID 271 (L): H 7.720 7.720 7.690 0.030 RESID 272 (K): N 120.260 120.260 119.746 0.514 RESID 272 (K): HA 3.730 3.730 3.775 -0.045 RESID 272 (K): C 180.550 180.550 179.176 1.374 RESID 272 (K): CA 58.460 58.460 59.767 -1.307 RESID 272 (K): CB 32.090 32.090 32.030 0.060 RESID 272 (K): H 8.610 8.610 7.697 0.913 RESID 273 (E): N 120.800 120.800 118.995 1.805 RESID 273 (E): HA 3.980 3.980 4.101 -0.121 RESID 273 (E): C 177.290 177.290 178.455 -1.165 RESID 273 (E): CA 58.640 58.640 58.847 -0.207 RESID 273 (E): CB 29.340 29.340 29.666 -0.326 RESID 273 (E): H 7.810 7.810 7.801 0.009 RESID 274 (K): N 114.830 114.830 116.235 -1.405 RESID 274 (K): HA 4.330 4.330 4.431 -0.101 RESID 274 (K): C 174.790 174.790 175.733 -0.943 RESID 274 (K): CA 53.880 53.880 55.506 -1.626 RESID 274 (K): CB 30.630 30.630 32.032 -1.402 RESID 274 (K): H 7.330 7.330 7.586 -0.256 RESID 275 (N): N 111.200 111.200 114.476 -3.276 RESID 275 (N): HA 4.670 4.670 4.435 0.235 RESID 275 (N): C 175.200 175.200 175.170 0.030 RESID 275 (N): CA 54.950 54.950 54.571 0.379 RESID 275 (N): CB 36.180 36.180 36.028 0.152 RESID 275 (N): H 7.540 7.540 8.095 -0.555 RESID 276 (F): N 114.500 114.500 115.705 -1.205 RESID 276 (F): HA 4.380 4.380 4.495 -0.115 RESID 276 (F): C 173.570 173.570 175.739 -2.169 RESID 276 (F): CA 59.210 59.210 58.953 0.257 RESID 276 (F): CB 39.000 39.000 39.822 -0.822 RESID 276 (F): H 8.180 8.180 8.140 0.040 RESID 277 (Q): N 112.830 112.830 114.547 -1.717 RESID 277 (Q): HA 3.840 3.840 4.037 -0.197 RESID 277 (Q): C 171.830 171.830 173.402 -1.572 RESID 277 (Q): CA 55.610 55.610 55.487 0.123 RESID 277 (Q): CB 26.720 26.720 26.773 -0.054 RESID 277 (Q): H 8.530 8.530 8.428 0.102 RESID 278 (P): HA 5.360 5.360 4.609 0.751 RESID 278 (P): CA 61.730 61.730 62.498 -0.768 RESID 278 (P): CB 33.230 33.230 32.142 1.088 RESID 279 (R): N 118.070 118.070 124.739 -6.669 RESID 279 (R): HA 4.640 4.640 5.005 -0.365 RESID 279 (R): C 174.520 174.520 174.468 0.052 RESID 279 (R): CA 55.320 55.320 54.887 0.433 RESID 279 (R): CB 34.640 34.640 34.168 0.472 RESID 279 (R): H 8.750 8.750 8.850 -0.100 RESID 280 (I): N 123.850 123.850 123.033 0.817 RESID 280 (I): HA 4.950 4.950 5.015 -0.065 RESID 280 (I): C 175.550 175.550 176.167 -0.617 RESID 280 (I): CA 58.940 58.940 58.548 0.392 RESID 280 (I): CB 38.190 38.190 39.166 -0.976 RESID 280 (I): H 8.650 8.650 8.570 0.080 RESID 281 (S): N 122.920 122.920 121.473 1.447 RESID 281 (S): HA 4.720 4.720 4.845 -0.125 RESID 281 (S): C 172.570 172.570 172.901 -0.331 RESID 281 (S): CA 56.560 56.560 57.015 -0.455 RESID 281 (S): CB 65.420 65.420 66.072 -0.652 RESID 281 (S): H 9.020 9.020 8.557 0.463 RESID 282 (Y): N 122.550 122.550 123.753 -1.203 RESID 282 (Y): HA 4.400 4.400 4.389 0.011 RESID 282 (Y): CA 56.580 56.580 57.655 -1.075 RESID 282 (Y): CB 38.910 38.910 38.487 0.423 RESID 282 (Y): H 8.570 8.570 8.696 -0.126 RESID 283 (P): HA 3.340 3.340 3.119 0.221 RESID 283 (P): CA 64.280 64.280 63.973 0.307 RESID 283 (P): CB 32.320 32.320 31.643 0.677 RESID 284 (A): N 124.960 124.960 117.128 7.832 RESID 284 (A): HA 4.180 4.180 4.459 -0.279 RESID 284 (A): C 175.250 175.250 175.364 -0.114 RESID 284 (A): CA 51.420 51.420 51.228 0.192 RESID 284 (A): CB 19.180 19.180 18.821 0.359 RESID 284 (A): H 8.100 8.100 7.743 0.357 RESID 285 (K): N 121.790 121.790 119.681 2.109 RESID 285 (K): HA 4.690 4.690 4.310 0.380 RESID 285 (K): C 175.310 175.310 174.799 0.511 RESID 285 (K): CA 55.780 55.780 55.863 -0.083 RESID 285 (K): CB 34.010 34.010 34.310 -0.300 RESID 285 (K): H 8.730 8.730 7.865 0.865 RESID 286 (L): N 126.910 126.910 125.333 1.577 RESID 286 (L): HA 4.580 4.580 4.500 0.080 RESID 286 (L): C 174.700 174.700 174.363 0.337 RESID 286 (L): CA 53.480 53.480 53.362 0.118 RESID 286 (L): CB 42.570 42.570 44.232 -1.662 RESID 286 (L): H 8.050 8.050 7.976 0.074 RESID 287 (S): N 120.460 120.460 120.582 -0.122 RESID 287 (S): HA 5.560 5.560 5.105 0.455 RESID 287 (S): C 173.680 173.680 172.948 0.732 RESID 287 (S): CA 55.410 55.410 56.117 -0.707 RESID 287 (S): CB 67.210 67.210 65.459 1.751 RESID 287 (S): H 9.060 9.060 8.403 0.657 RESID 288 (F): N 111.780 111.780 117.124 -5.344 RESID 288 (F): HA 4.530 4.530 5.167 -0.637 RESID 288 (F): C 171.680 171.680 172.917 -1.237 RESID 288 (F): CA 56.800 56.800 56.285 0.515 RESID 288 (F): CB 38.220 38.220 41.383 -3.163 RESID 288 (F): H 7.750 7.750 7.834 -0.084 RESID 289 (I): N 119.320 119.320 120.618 -1.298 RESID 289 (I): HA 4.360 4.360 4.667 -0.307 RESID 289 (I): C 175.550 175.550 175.100 0.450 RESID 289 (I): CA 60.320 60.320 60.735 -0.415 RESID 289 (I): CB 38.140 38.140 39.495 -1.355 RESID 289 (I): H 8.550 8.550 8.250 0.300 RESID 290 (S): N 121.440 121.440 121.866 -0.426 RESID 290 (S): HA 4.760 4.760 4.804 -0.044 RESID 290 (S): C 174.610 174.610 174.835 -0.225 RESID 290 (S): CA 57.140 57.140 56.829 0.311 RESID 290 (S): CB 64.890 64.890 66.846 -1.956 RESID 290 (S): H 8.730 8.730 8.635 0.095 RESID 291 (E): N 126.070 126.070 122.589 3.481 RESID 291 (E): HA 3.790 3.790 3.924 -0.134 RESID 291 (E): C 176.830 176.830 176.267 0.563 RESID 291 (E): CA 57.190 57.190 57.154 0.036 RESID 291 (E): CB 26.810 26.810 28.476 -1.666 RESID 291 (E): H 9.370 9.370 9.118 0.252 RESID 292 (G): N 128.350 128.350 103.100 25.250 RESID 292 (G): CA 45.340 45.340 44.966 0.374 RESID 292 (G): H 8.380 8.380 8.063 0.317 RESID 293 (E): N 119.970 119.970 120.581 -0.611 RESID 293 (E): HA 4.580 4.580 4.689 -0.109 RESID 293 (E): C 173.900 173.900 175.330 -1.430 RESID 293 (E): CA 53.980 53.980 54.592 -0.612 RESID 293 (E): CB 33.360 33.360 32.477 0.883 RESID 293 (E): H 7.670 7.670 8.163 -0.493 RESID 294 (I): N 122.950 122.950 122.006 0.944 RESID 294 (I): HA 3.830 3.830 4.361 -0.531 RESID 294 (I): C 174.750 174.750 176.037 -1.287 RESID 294 (I): CA 61.490 61.490 61.096 0.394 RESID 294 (I): CB 37.700 37.700 38.807 -1.107 RESID 294 (I): H 8.330 8.330 8.454 -0.124 RESID 295 (K): N 127.810 127.810 126.353 1.457 RESID 295 (K): HA 4.090 4.090 4.442 -0.352 RESID 295 (K): C 173.440 173.440 173.904 -0.464 RESID 295 (K): CA 52.560 52.560 53.246 -0.686 RESID 295 (K): CB 34.220 34.220 34.529 -0.309 RESID 295 (K): H 8.050 8.050 7.990 0.060 RESID 296 (Y): N 116.060 116.060 120.534 -4.474 RESID 296 (Y): HA 4.570 4.570 4.694 -0.124 RESID 296 (Y): C 175.320 175.320 175.178 0.142 RESID 296 (Y): CA 56.590 56.590 56.874 -0.284 RESID 296 (Y): CB 41.950 41.950 41.192 0.758 RESID 296 (Y): H 7.500 7.500 7.985 -0.485 RESID 297 (F): N 117.800 117.800 120.065 -2.265 RESID 297 (F): HA 4.600 4.600 4.865 -0.265 RESID 297 (F): C 175.140 175.140 174.961 0.179 RESID 297 (F): CA 57.200 57.200 56.974 0.226 RESID 297 (F): CB 41.890 41.890 41.823 0.067 RESID 297 (F): H 9.210 9.210 8.564 0.646 RESID 298 (I): N 120.690 120.690 120.906 -0.216 RESID 298 (I): HA 4.230 4.230 4.148 0.082 RESID 298 (I): C 174.580 174.580 175.291 -0.711 RESID 298 (I): CA 62.530 62.530 63.239 -0.709 RESID 298 (I): CB 38.650 38.650 39.191 -0.541 RESID 298 (I): H 8.070 8.070 8.407 -0.337 RESID 299 (D): N 114.350 114.350 118.180 -3.830 RESID 299 (D): HA 4.580 4.580 5.042 -0.462 RESID 299 (D): C 175.880 175.880 177.034 -1.154 RESID 299 (D): CA 52.640 52.640 52.599 0.042 RESID 299 (D): CB 42.550 42.550 43.530 -0.980 RESID 299 (D): H 7.600 7.600 7.817 -0.217 RESID 300 (K): N 118.010 118.010 122.863 -4.853 RESID 300 (K): HA 3.800 3.800 3.811 -0.011 RESID 300 (K): C 178.380 178.380 178.483 -0.103 RESID 300 (K): CA 60.200 60.200 60.198 0.002 RESID 300 (K): CB 32.770 32.770 32.075 0.695 RESID 300 (K): H 8.440 8.440 8.588 -0.148 RESID 301 (Q): N 121.140 121.140 117.900 3.240 RESID 301 (Q): HA 3.750 3.750 4.008 -0.258 RESID 301 (Q): C 177.530 177.530 178.397 -0.867 RESID 301 (Q): CA 59.010 59.010 58.860 0.150 RESID 301 (Q): CB 27.190 27.190 28.279 -1.089 RESID 301 (Q): H 8.310 8.310 8.805 -0.495 RESID 302 (M): N 118.760 118.760 118.299 0.461 RESID 302 (M): HA 4.360 4.360 4.222 0.138 RESID 302 (M): C 179.810 179.810 178.541 1.269 RESID 302 (M): CA 59.070 59.070 58.992 0.077 RESID 302 (M): CB 33.320 33.320 32.561 0.759 RESID 302 (M): H 8.570 8.570 7.764 0.806 RESID 303 (L): N 120.450 120.450 120.214 0.236 RESID 303 (L): HA 4.020 4.020 3.377 0.643 RESID 303 (L): CA 57.170 57.170 57.992 -0.822 RESID 303 (L): CB 41.060 41.060 41.388 -0.328 RESID 303 (L): H 7.450 7.450 7.548 -0.098 RESID 304 (R): N 121.480 121.480 119.145 2.335 RESID 304 (R): HA 3.770 3.770 3.894 -0.124 RESID 304 (R): C 178.660 178.660 178.470 0.190 RESID 304 (R): CA 60.550 60.550 60.455 0.095 RESID 304 (R): CB 30.120 30.120 29.719 0.401 RESID 304 (R): H 8.800 8.800 7.759 1.041 RESID 305 (D): N 118.130 118.130 118.965 -0.835 RESID 305 (D): HA 4.280 4.280 4.426 -0.146 RESID 305 (D): C 178.250 178.250 178.668 -0.418 RESID 305 (D): CA 57.360 57.360 57.150 0.210 RESID 305 (D): CB 40.250 40.250 40.816 -0.566 RESID 305 (D): H 8.250 8.250 7.789 0.461 RESID 306 (F): N 121.250 121.250 121.196 0.054 RESID 306 (F): HA 4.330 4.330 4.280 0.050 RESID 306 (F): CA 60.980 60.980 61.478 -0.498 RESID 306 (F): CB 41.100 41.100 39.515 1.585 RESID 306 (F): H 7.680 7.680 7.960 -0.280 RESID 307 (V): N 110.960 110.960 116.199 -5.239 RESID 307 (V): HA 3.750 3.750 3.501 0.249 RESID 307 (V): C 176.940 176.940 178.039 -1.099 RESID 307 (V): CA 63.940 63.940 66.018 -2.078 RESID 307 (V): CB 31.170 31.170 31.446 -0.276 RESID 307 (V): H 8.370 8.370 8.232 0.138 RESID 308 (T): N 114.140 114.140 112.324 1.816 RESID 308 (T): HA 3.670 3.670 4.007 -0.337 RESID 308 (T): C 175.240 175.240 175.795 -0.555 RESID 308 (T): CA 66.450 66.450 65.112 1.337 RESID 308 (T): CB 69.140 69.140 68.561 0.579 RESID 308 (T): H 7.520 7.520 7.912 -0.392 RESID 309 (T): N 106.190 106.190 110.309 -4.119 RESID 309 (T): HA 4.380 4.380 4.472 -0.092 RESID 309 (T): CA 60.830 60.830 61.625 -0.795 RESID 309 (T): CB 68.580 68.580 69.911 -1.331 RESID 309 (T): H 6.740 6.740 7.609 -0.869 RESID 310 (R): N 123.090 123.090 121.561 1.529 RESID 310 (R): HA 4.730 4.730 4.736 -0.006 RESID 310 (R): C 173.670 173.670 174.010 -0.340 RESID 310 (R): CA 53.070 53.070 53.874 -0.804 RESID 310 (R): CB 31.480 31.480 30.617 0.863 RESID 310 (R): H 7.290 7.290 7.968 -0.678 RESID 311 (P): HA 4.010 4.010 4.166 -0.156 RESID 311 (P): CA 65.900 65.900 65.957 -0.057 RESID 311 (P): CB 32.260 32.260 31.890 0.370 RESID 312 (A): HA 3.950 3.950 4.184 -0.234 RESID 312 (A): CA 55.080 55.080 54.830 0.250 RESID 312 (A): CB 17.890 17.890 18.217 -0.327 RESID 313 (L): N 119.020 119.020 120.147 -1.127 RESID 313 (L): HA 3.960 3.960 4.017 -0.057 RESID 313 (L): C 178.170 178.170 178.168 0.002 RESID 313 (L): CA 56.670 56.670 57.582 -0.912 RESID 313 (L): CB 42.860 42.860 41.789 1.071 RESID 313 (L): H 7.290 7.290 7.950 -0.660 RESID 314 (K): N 120.940 120.940 120.197 0.743 RESID 314 (K): HA 3.350 3.350 3.810 -0.460 RESID 314 (K): C 177.990 177.990 178.573 -0.583 RESID 314 (K): CA 60.450 60.450 60.178 0.272 RESID 314 (K): CB 31.270 31.270 32.442 -1.172 RESID 314 (K): H 8.420 8.420 7.793 0.627 RESID 315 (E): N 115.500 115.500 118.133 -2.633 RESID 315 (E): HA 3.880 3.880 4.017 -0.137 RESID 315 (E): C 178.490 178.490 179.066 -0.576 RESID 315 (E): CA 58.770 58.770 58.773 -0.003 RESID 315 (E): CB 29.200 29.200 29.215 -0.014 RESID 315 (E): H 7.770 7.770 7.892 -0.122 RESID 316 (L): N 116.930 116.930 120.565 -3.635 RESID 316 (L): HA 4.060 4.060 4.038 0.022 RESID 316 (L): C 179.160 179.160 178.558 0.602 RESID 316 (L): CA 56.930 56.930 57.623 -0.693 RESID 316 (L): CB 43.100 43.100 42.335 0.765 RESID 316 (L): H 7.140 7.140 7.463 -0.323 RESID 317 (L): N 113.750 113.750 116.659 -2.909 RESID 317 (L): HA 4.330 4.330 4.128 0.202 RESID 317 (L): C 176.930 176.930 178.090 -1.160 RESID 317 (L): CA 54.360 54.360 55.744 -1.384 RESID 317 (L): CB 43.060 43.060 41.481 1.579 RESID 317 (L): H 7.600 7.600 7.888 -0.288 RESID 318 (K): N 119.880 119.880 121.077 -1.197 RESID 318 (K): HA 3.790 3.790 3.772 0.018 RESID 318 (K): C 177.570 177.570 178.400 -0.830 RESID 318 (K): CA 60.640 60.640 60.315 0.325 RESID 318 (K): CB 31.770 31.770 32.137 -0.367 RESID 318 (K): H 7.750 7.750 8.305 -0.555 RESID 319 (E): N 118.990 118.990 117.447 1.543 RESID 319 (E): HA 4.110 4.110 4.104 0.006 RESID 319 (E): C 179.240 179.240 178.065 1.175 RESID 319 (E): CA 58.860 58.860 58.467 0.393 RESID 319 (E): CB 28.880 28.880 29.337 -0.457 RESID 319 (E): H 8.110 8.110 8.402 -0.292 RESID 320 (A): N 122.960 122.960 121.779 1.181 RESID 320 (A): HA 4.080 4.080 4.163 -0.083 RESID 320 (A): C 178.910 178.910 179.247 -0.337 RESID 320 (A): CA 53.900 53.900 54.351 -0.451 RESID 320 (A): CB 18.470 18.470 19.093 -0.623 RESID 320 (A): H 8.080 8.080 7.641 0.440 RESID 321 (L): N 115.230 115.230 116.193 -0.963 RESID 321 (L): HA 4.220 4.220 4.114 0.106 RESID 321 (L): C 175.960 175.960 176.435 -0.475 RESID 321 (L): CA 54.110 54.110 55.547 -1.438 RESID 321 (L): CB 42.890 42.890 42.629 0.261 RESID 321 (L): H 7.950 7.950 7.850 0.100 RESID 322 (N): N 118.980 118.980 114.229 4.751 RESID 322 (N): HA 4.450 4.450 4.324 0.126 RESID 322 (N): CA 53.940 53.940 54.047 -0.107 RESID 322 (N): CB 37.720 37.720 36.111 1.609 RESID 322 (N): H 7.790 7.790 7.710 0.080 RESID 323 (M): CA 56.300 56.300 56.892 -0.592 RESID 323 (M): CB 32.660 32.660 32.767 -0.106 RESID 324 (E): N 120.680 120.680 125.104 -4.424 RESID 324 (E): HA 4.110 4.110 4.162 -0.052 RESID 324 (E): CA 56.550 56.550 57.749 -1.199 RESID 324 (E): CB 29.550 29.550 29.811 -0.261 RESID 324 (E): H 8.420 8.420 8.641 -0.221 RESID 325 (R): CA 55.770 55.770 56.112 -0.342 RESID 325 (R): CB 30.930 30.930 30.782 0.148 RESID 326 (N): N 124.770 124.770 119.997 4.773 RESID 326 (N): CA 54.590 54.590 52.682 1.908 RESID 326 (N): H 7.990 7.990 8.537 -0.547 RESID 327 (N): HA 4.580 4.580 4.923 -0.343 RESID 327 (N): CA 53.390 53.390 52.996 0.394 RESID 327 (N): CB 38.720 38.720 39.583 -0.863 RESID 328 (R): N 125.770 125.770 121.610 4.160 RESID 328 (R): HA 4.010 4.010 4.706 -0.696 RESID 328 (R): CA 57.290 57.290 55.865 1.425 RESID 328 (R): CB 31.260 31.260 30.646 0.614 RESID 328 (R): H 7.780 7.780 8.539 -0.759 N HA C CA CB H RESID 157 (N): ----- -0.715 1.730 0.819 -0.728 ----- RESID 158 (L): -1.412 -0.102 ----- 0.746 -2.523 -0.310 RESID 159 (R): ----- 0.572 -0.234 -0.952 1.504 ----- RESID 160 (L): -4.692 0.271 2.110 -1.205 -1.612 0.974 RESID 161 (I): 1.537 -0.240 0.300 0.988 0.724 0.758 RESID 162 (G): 1.757 ----- 0.797 -0.292 ----- 0.271 RESID 163 (V): 4.259 -0.536 ----- 0.843 -1.442 0.766 RESID 164 (P): ----- -0.368 ----- 0.745 -0.087 ----- RESID 165 (E): 4.376 -0.244 -0.288 0.755 -1.410 0.307 RESID 166 (S): -0.002 -0.219 ----- 0.070 -0.356 -0.118 RESID 167 (D): ----- -0.222 ----- -0.446 -0.454 ----- RESID 168 (V): 0.524 -0.281 0.015 -0.354 0.358 0.262 RESID 169 (E): 1.321 -0.250 -0.801 0.636 1.065 0.106 RESID 170 (N): -0.389 -0.070 ----- -0.752 -1.340 -0.756 RESID 171 (G): ----- ----- ----- 0.283 ----- ----- RESID 172 (T): -0.614 -0.013 -0.917 -0.903 0.357 -0.067 RESID 173 (K): -0.236 -0.127 0.318 -1.039 0.057 0.126 RESID 174 (L): 1.186 -0.066 -0.766 0.063 0.489 0.250 RESID 175 (E): 1.233 -0.214 -0.306 0.500 -0.336 0.448 RESID 176 (N): 0.055 -0.101 -0.800 -0.335 -0.537 0.065 RESID 177 (T): 1.422 -0.197 -0.888 0.112 -0.704 0.156 RESID 178 (L): -0.253 -0.096 ----- -0.678 -1.215 0.069 RESID 179 (Q): -0.334 0.035 0.299 -0.411 -1.320 0.110 RESID 180 (D): 1.643 -0.104 0.424 0.158 -0.925 0.463 RESID 181 (I): 0.691 -0.272 0.858 0.411 0.197 0.443 RESID 182 (I): 2.902 -0.034 -1.009 0.613 0.063 0.744 RESID 183 (Q): 0.120 -0.312 -1.061 0.073 -0.423 0.699 RESID 184 (E): -2.415 -0.157 -1.481 -0.847 -0.011 0.129 RESID 185 (N): -2.567 -0.184 -1.110 0.937 1.722 -0.511 RESID 186 (F): -0.924 0.382 ----- -1.337 0.940 0.404 RESID 187 (P): ----- -0.102 ----- -0.751 -0.581 ----- RESID 188 (N): ----- -0.007 ----- -0.899 -0.490 ----- RESID 189 (L): 0.832 0.082 -0.151 -0.904 0.059 0.128 RESID 190 (A): -1.159 0.012 -0.914 -1.137 0.336 -0.013 RESID 191 (R): -2.094 -0.001 -2.045 -1.035 -0.102 -0.351 RESID 192 (Q): -0.679 -0.060 -0.972 -0.152 0.503 -0.005 RESID 193 (A): -0.845 0.108 ----- -0.229 1.898 0.098 RESID 194 (N): ----- -0.150 ----- 0.190 -0.434 ----- RESID 195 (V): -0.355 -0.405 0.013 0.604 0.235 0.397 RESID 196 (Q): -3.090 -0.226 0.620 0.531 0.137 -0.531 RESID 197 (I): -1.772 -0.237 -0.457 -0.153 0.532 0.045 RESID 198 (Q): -0.278 -0.115 -0.516 -0.258 -0.506 0.575 RESID 199 (E): -0.744 -0.171 -1.189 -0.552 -0.387 -0.029 RESID 200 (I): -0.028 0.175 -1.762 -0.593 0.393 -0.262 RESID 201 (Q): -4.077 -0.089 0.977 0.388 -1.157 -0.209 RESID 202 (R): -0.542 0.090 -0.703 -0.119 -0.505 0.272 RESID 203 (T): -2.907 -0.321 ----- -1.815 -0.530 -0.434 RESID 204 (P): ----- 0.056 ----- 0.206 0.231 ----- RESID 205 (Q): ----- -0.232 ----- -1.264 0.229 ----- RESID 206 (R): -0.645 0.049 ----- -1.235 0.701 -0.721 RESID 207 (Y): ----- -0.235 ----- 0.128 0.964 ----- RESID 210 (R): ----- ----- ----- 1.937 -1.342 ----- RESID 211 (R): ----- ----- ----- 0.171 -0.972 ----- RESID 212 (A): ----- -0.074 ----- -0.233 0.885 ----- RESID 213 (T): -2.784 0.150 ----- -1.980 0.763 -0.239 RESID 214 (P): ----- -0.003 ----- -0.332 0.409 ----- RESID 215 (R): 1.940 -0.042 1.793 -0.129 0.051 0.861 RESID 216 (H): 5.435 -0.053 ----- -0.140 -0.166 1.118 RESID 217 (I): -0.592 0.142 ----- -1.174 1.530 0.018 RESID 218 (I): -2.260 0.039 0.076 0.307 0.698 0.471 RESID 219 (V): -1.348 -0.076 -1.454 -0.776 0.888 0.223 RESID 220 (R): 0.559 -0.270 0.587 -0.100 0.418 0.077 RESID 221 (F): 2.536 0.024 -0.997 0.202 0.312 0.862 RESID 222 (T): -1.914 -0.307 -0.451 0.365 -1.053 -0.125 RESID 223 (K): -3.379 0.080 ----- -0.834 0.850 -0.175 RESID 224 (V): ----- 0.178 ----- -1.029 0.024 ----- RESID 225 (E): 0.324 0.059 -0.894 -0.290 -0.467 0.636 RESID 226 (M): -1.287 -0.092 -0.867 -0.414 -0.501 0.040 RESID 227 (K): 0.300 0.022 -1.102 -0.237 -0.919 -0.573 RESID 228 (E): -2.551 -0.128 0.888 -0.316 -0.329 -0.151 RESID 229 (K): -0.599 -0.150 0.781 0.440 0.323 0.341 RESID 230 (M): -0.479 -0.229 -1.079 -0.253 -0.739 0.244 RESID 231 (L): -0.443 -0.032 0.524 -0.254 0.030 0.125 RESID 232 (R): -0.047 -0.006 0.075 -0.185 -0.392 0.256 RESID 233 (A): 0.414 -0.118 1.175 -0.180 -0.950 -0.151 RESID 234 (A): -0.881 -0.318 0.707 0.268 0.478 0.344 RESID 235 (R): 1.334 -0.011 0.008 0.073 -0.530 0.172 RESID 236 (E): 0.081 -0.144 -0.800 -0.183 -0.183 0.235 RESID 237 (K): 0.408 0.108 0.290 -0.028 0.337 -0.118 RESID 238 (G): 0.661 ----- -0.726 0.747 ----- -0.212 RESID 239 (R): 1.184 -0.177 -0.057 0.098 -1.012 -0.334 RESID 240 (V): 0.512 -0.373 0.516 -0.646 -1.258 0.136 RESID 241 (T): -3.651 -0.039 0.381 -0.651 0.891 0.408 RESID 242 (L): -6.151 -0.188 ----- -0.158 0.074 -0.059 RESID 243 (K): ----- -0.186 ----- -1.209 -1.780 2.468 RESID 244 (G): 26.307 ----- -1.560 0.030 ----- 0.911 RESID 245 (K): 1.032 -0.086 ----- -0.259 -0.983 -0.009 RESID 246 (P): ----- 0.045 ----- 0.754 0.330 ----- RESID 247 (I): 1.127 -0.023 -0.359 0.334 0.018 0.175 RESID 248 (R): -1.831 -0.143 -0.773 0.036 0.426 0.188 RESID 249 (L): 0.199 0.020 -0.914 0.127 -0.356 -0.053 RESID 250 (T): -0.868 -0.257 0.143 -1.582 -1.022 0.405 RESID 251 (V): 3.048 -0.007 0.583 0.184 -1.333 -0.053 RESID 252 (D): ----- -0.474 ----- 2.461 0.486 ----- RESID 254 (S): ----- -0.301 ----- 0.369 -1.146 ----- RESID 255 (A): ----- -0.142 ----- 1.065 -0.431 ----- RESID 256 (E): -0.216 -0.093 0.553 0.187 -0.346 0.736 RESID 257 (T): 3.179 -0.104 -0.690 -0.957 -0.315 0.391 RESID 258 (L): 2.229 -0.088 ----- 0.051 0.180 0.780 RESID 259 (Q): 0.523 -0.006 -0.455 -0.115 -0.566 0.201 RESID 260 (A): -0.438 0.052 0.618 -0.476 -0.320 -0.056 RESID 261 (R): -1.291 -0.256 -0.216 0.917 -0.412 0.276 RESID 262 (R): 2.406 -0.152 0.311 0.565 0.485 0.041 RESID 263 (E): -0.910 -0.121 -0.202 -0.859 0.331 0.111 RESID 264 (W): -3.401 0.224 -0.844 -0.413 2.298 -0.669 RESID 265 (G): -0.954 ----- -0.583 0.993 ----- -0.060 RESID 266 (P): ----- 0.045 ----- -0.161 0.697 ----- RESID 267 (I): -0.067 -0.267 -1.552 0.055 0.868 -0.158 RESID 268 (F): 0.632 -0.524 -0.788 0.015 0.663 0.588 RESID 269 (N): -2.603 -0.193 0.129 0.105 -0.480 0.524 RESID 270 (I): 0.756 0.075 -0.615 -0.567 0.951 -0.461 RESID 271 (L): -2.484 0.170 0.223 -0.976 0.114 0.030 RESID 272 (K): 0.514 -0.045 1.374 -1.307 0.060 0.913 RESID 273 (E): 1.805 -0.121 -1.165 -0.207 -0.326 0.009 RESID 274 (K): -1.405 -0.101 -0.943 -1.626 -1.402 -0.256 RESID 275 (N): -3.276 0.235 0.030 0.379 0.152 -0.555 RESID 276 (F): -1.205 -0.115 -2.169 0.257 -0.822 0.040 RESID 277 (Q): -1.717 -0.197 -1.572 0.123 -0.054 0.102 RESID 278 (P): ----- 0.751 ----- -0.768 1.088 ----- RESID 279 (R): -6.669 -0.365 0.052 0.433 0.472 -0.100 RESID 280 (I): 0.817 -0.065 -0.617 0.392 -0.976 0.080 RESID 281 (S): 1.447 -0.125 -0.331 -0.455 -0.652 0.463 RESID 282 (Y): -1.203 0.011 ----- -1.075 0.423 -0.126 RESID 283 (P): ----- 0.221 ----- 0.307 0.677 ----- RESID 284 (A): 7.832 -0.279 -0.114 0.192 0.359 0.357 RESID 285 (K): 2.109 0.380 0.511 -0.083 -0.300 0.865 RESID 286 (L): 1.577 0.080 0.337 0.118 -1.662 0.074 RESID 287 (S): -0.122 0.455 0.732 -0.707 1.751 0.657 RESID 288 (F): -5.344 -0.637 -1.237 0.515 -3.163 -0.084 RESID 289 (I): -1.298 -0.307 0.450 -0.415 -1.355 0.300 RESID 290 (S): -0.426 -0.044 -0.225 0.311 -1.956 0.095 RESID 291 (E): 3.481 -0.134 0.563 0.036 -1.666 0.252 RESID 292 (G): 25.250 ----- ----- 0.374 ----- 0.317 RESID 293 (E): -0.611 -0.109 -1.430 -0.612 0.883 -0.493 RESID 294 (I): 0.944 -0.531 -1.287 0.394 -1.107 -0.124 RESID 295 (K): 1.457 -0.352 -0.464 -0.686 -0.309 0.060 RESID 296 (Y): -4.474 -0.124 0.142 -0.284 0.758 -0.485 RESID 297 (F): -2.265 -0.265 0.179 0.226 0.067 0.646 RESID 298 (I): -0.216 0.082 -0.711 -0.709 -0.541 -0.337 RESID 299 (D): -3.830 -0.462 -1.154 0.042 -0.980 -0.217 RESID 300 (K): -4.853 -0.011 -0.103 0.002 0.695 -0.148 RESID 301 (Q): 3.240 -0.258 -0.867 0.150 -1.089 -0.495 RESID 302 (M): 0.461 0.138 1.269 0.077 0.759 0.806 RESID 303 (L): 0.236 0.643 ----- -0.822 -0.328 -0.098 RESID 304 (R): 2.335 -0.124 0.190 0.095 0.401 1.041 RESID 305 (D): -0.835 -0.146 -0.418 0.210 -0.566 0.461 RESID 306 (F): 0.054 0.050 ----- -0.498 1.585 -0.280 RESID 307 (V): -5.239 0.249 -1.099 -2.078 -0.276 0.138 RESID 308 (T): 1.816 -0.337 -0.555 1.337 0.579 -0.392 RESID 309 (T): -4.119 -0.092 ----- -0.795 -1.331 -0.869 RESID 310 (R): 1.529 -0.006 -0.340 -0.804 0.863 -0.678 RESID 311 (P): ----- -0.156 ----- -0.057 0.370 ----- RESID 312 (A): ----- -0.234 ----- 0.250 -0.327 ----- RESID 313 (L): -1.127 -0.057 0.002 -0.912 1.071 -0.660 RESID 314 (K): 0.743 -0.460 -0.583 0.272 -1.172 0.627 RESID 315 (E): -2.633 -0.137 -0.576 -0.003 -0.014 -0.122 RESID 316 (L): -3.635 0.022 0.602 -0.693 0.765 -0.323 RESID 317 (L): -2.909 0.202 -1.160 -1.384 1.579 -0.288 RESID 318 (K): -1.197 0.018 -0.830 0.325 -0.367 -0.555 RESID 319 (E): 1.543 0.006 1.175 0.393 -0.457 -0.292 RESID 320 (A): 1.181 -0.083 -0.337 -0.451 -0.623 0.440 RESID 321 (L): -0.963 0.106 -0.475 -1.438 0.261 0.100 RESID 322 (N): 4.751 0.126 ----- -0.107 1.609 0.080 RESID 323 (M): ----- ----- ----- -0.592 -0.106 ----- RESID 324 (E): -4.424 -0.052 ----- -1.199 -0.261 -0.221 RESID 325 (R): ----- ----- ----- -0.342 0.148 ----- RESID 326 (N): 4.773 ----- ----- 1.908 ----- -0.547 RESID 327 (N): ----- -0.343 ----- 0.394 -0.863 ----- RESID 328 (R): 4.160 -0.696 ----- 1.425 0.614 -0.759 DATA CS_STAT_INFO N RMS: 3.882 ppm Count: 140 Average Difference: -0.090 +/- 3.895 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 172 Average Difference: 0.072 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 117 Average Difference: 0.262 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.733 ppm Count: 170 Average Difference: 0.148 +/- 0.720 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 162 Average Difference: 0.105 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 141 Average Difference: -0.106 +/- 0.467 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.072 0.198 RESID 157 (N): HA 5.120 5.120 5.767 -0.647 RESID 157 (N): C 175.250 175.250 174.164 1.086 RESID 157 (N): CA 52.680 52.680 51.911 0.769 RESID 157 (N): CB 40.270 40.270 40.973 -0.703 RESID 158 (L): N 120.760 120.760 122.310 -1.550 RESID 158 (L): HA 4.630 4.630 4.809 -0.178 RESID 158 (L): CA 54.780 54.780 53.902 0.878 RESID 158 (L): CB 44.390 44.390 46.707 -2.317 RESID 158 (L): H 8.760 8.760 9.008 -0.248 RESID 159 (R): HA 5.330 5.330 4.741 0.589 RESID 159 (R): C 174.330 174.330 174.582 -0.252 RESID 159 (R): CA 54.020 54.020 54.908 -0.888 RESID 159 (R): CB 33.450 33.450 31.874 1.576 RESID 160 (L): N 122.550 122.550 127.189 -4.639 RESID 160 (L): HA 5.050 5.050 4.776 0.274 RESID 160 (L): C 176.470 176.470 174.382 2.088 RESID 160 (L): CA 52.990 52.990 54.156 -1.165 RESID 160 (L): CB 43.380 43.380 44.910 -1.530 RESID 160 (L): H 9.360 9.360 8.417 0.943 RESID 161 (I): N 127.980 127.980 126.475 1.505 RESID 161 (I): HA 3.920 3.920 4.150 -0.230 RESID 161 (I): C 175.320 175.320 175.011 0.309 RESID 161 (I): CA 61.620 61.620 60.655 0.965 RESID 161 (I): CB 40.410 40.410 39.583 0.827 RESID 161 (I): H 9.240 9.240 8.457 0.783 RESID 162 (G): N 115.560 115.560 114.086 1.474 RESID 162 (G): C 174.730 174.730 173.578 1.152 RESID 162 (G): CA 44.590 44.590 44.593 -0.003 RESID 162 (G): H 8.920 8.920 8.762 0.158 RESID 163 (V): N 125.950 125.950 121.421 4.529 RESID 163 (V): HA 3.840 3.840 4.397 -0.557 RESID 163 (V): CA 60.420 60.420 59.319 1.101 RESID 163 (V): CB 30.810 30.810 31.884 -1.074 RESID 163 (V): H 8.840 8.840 8.251 0.589 RESID 164 (P): HA 4.050 4.050 4.464 -0.414 RESID 164 (P): CA 63.600 63.600 63.058 0.542 RESID 164 (P): CB 32.150 32.150 32.225 -0.075 RESID 165 (E): N 123.600 123.600 120.741 2.859 RESID 165 (E): HA 4.270 4.270 4.479 -0.209 RESID 165 (E): C 176.190 176.190 176.365 -0.175 RESID 165 (E): CA 56.420 56.420 56.415 0.005 RESID 165 (E): CB 29.980 29.980 30.824 -0.844 RESID 165 (E): H 8.650 8.650 8.661 -0.011 RESID 166 (S): N 117.060 117.060 116.509 0.551 RESID 166 (S): HA 4.520 4.520 4.710 -0.190 RESID 166 (S): CA 57.080 57.080 56.981 0.099 RESID 166 (S): CB 64.540 64.540 64.497 0.043 RESID 166 (S): H 8.570 8.570 8.698 -0.128 RESID 167 (D): HA 4.240 4.240 4.438 -0.198 RESID 167 (D): CA 55.900 55.900 56.226 -0.326 RESID 167 (D): CB 40.350 40.350 40.262 0.088 RESID 168 (V): N 114.670 114.670 114.862 -0.192 RESID 168 (V): HA 4.110 4.110 4.323 -0.213 RESID 168 (V): C 175.330 175.330 175.838 -0.508 RESID 168 (V): CA 60.990 60.990 61.202 -0.212 RESID 168 (V): CB 31.920 31.920 31.652 0.268 RESID 168 (V): H 7.670 7.670 7.370 0.300 RESID 169 (E): N 124.450 124.450 121.647 2.803 RESID 169 (E): HA 3.900 3.900 4.134 -0.234 RESID 169 (E): C 174.200 174.200 175.410 -1.210 RESID 169 (E): CA 57.700 57.700 57.690 0.010 RESID 169 (E): CB 31.530 31.530 30.625 0.905 RESID 169 (E): H 7.900 7.900 7.636 0.264 RESID 170 (N): N 121.180 121.180 122.641 -1.461 RESID 170 (N): HA 4.810 4.810 4.771 0.039 RESID 170 (N): CA 51.390 51.390 52.260 -0.869 RESID 170 (N): CB 39.120 39.120 39.816 -0.696 RESID 170 (N): H 7.230 7.230 8.032 -0.802 RESID 171 (G): CA 47.640 47.640 47.636 0.004 RESID 172 (T): N 117.710 117.710 116.984 0.726 RESID 172 (T): HA 3.940 3.940 3.959 -0.019 RESID 172 (T): C 175.870 175.870 176.846 -0.976 RESID 172 (T): CA 65.440 65.440 67.250 -1.810 RESID 172 (T): CB 68.690 68.690 68.428 0.262 RESID 172 (T): H 7.810 7.810 8.138 -0.328 RESID 173 (K): N 122.140 122.140 121.793 0.347 RESID 173 (K): HA 4.090 4.090 4.036 0.054 RESID 173 (K): C 179.550 179.550 178.991 0.559 RESID 173 (K): CA 58.490 58.490 59.574 -1.084 RESID 173 (K): CB 32.340 32.340 32.079 0.261 RESID 173 (K): H 8.060 8.060 7.585 0.475 RESID 174 (L): N 121.140 121.140 119.617 1.523 RESID 174 (L): HA 3.880 3.880 3.957 -0.077 RESID 174 (L): C 178.410 178.410 179.219 -0.809 RESID 174 (L): CA 58.160 58.160 57.955 0.205 RESID 174 (L): CB 42.330 42.330 41.666 0.664 RESID 174 (L): H 8.220 8.220 8.098 0.122 RESID 175 (E): N 119.870 119.870 118.845 1.025 RESID 175 (E): HA 3.640 3.640 3.869 -0.229 RESID 175 (E): C 178.860 178.860 179.255 -0.395 RESID 175 (E): CA 60.410 60.410 59.669 0.741 RESID 175 (E): CB 28.870 28.870 29.253 -0.383 RESID 175 (E): H 8.440 8.440 7.885 0.555 RESID 176 (N): N 118.290 118.290 117.962 0.328 RESID 176 (N): HA 4.330 4.330 4.502 -0.172 RESID 176 (N): C 177.110 177.110 177.748 -0.638 RESID 176 (N): CA 55.810 55.810 56.015 -0.205 RESID 176 (N): CB 37.860 37.860 38.012 -0.152 RESID 176 (N): H 8.100 8.100 8.047 0.053 RESID 177 (T): N 119.380 119.380 118.559 0.821 RESID 177 (T): HA 3.880 3.880 4.103 -0.223 RESID 177 (T): C 175.580 175.580 176.592 -1.012 RESID 177 (T): CA 66.790 66.790 66.892 -0.102 RESID 177 (T): CB 67.950 67.950 68.665 -0.715 RESID 177 (T): H 8.260 8.260 8.068 0.192 RESID 178 (L): N 121.970 121.970 121.737 0.233 RESID 178 (L): HA 3.900 3.900 3.983 -0.083 RESID 178 (L): CA 57.640 57.640 58.503 -0.863 RESID 178 (L): CB 40.560 40.560 41.773 -1.213 RESID 178 (L): H 7.850 7.850 7.702 0.148 RESID 179 (Q): N 118.290 118.290 118.636 -0.346 RESID 179 (Q): HA 3.950 3.950 3.911 0.039 RESID 179 (Q): C 178.520 178.520 178.228 0.292 RESID 179 (Q): CA 58.960 58.960 59.372 -0.412 RESID 179 (Q): CB 27.090 27.090 28.406 -1.316 RESID 179 (Q): H 7.930 7.930 7.820 0.110 RESID 180 (D): N 121.570 121.570 120.338 1.232 RESID 180 (D): HA 4.300 4.300 4.369 -0.069 RESID 180 (D): C 179.320 179.320 178.796 0.524 RESID 180 (D): CA 57.470 57.470 57.474 -0.004 RESID 180 (D): CB 39.560 39.560 40.432 -0.872 RESID 180 (D): H 8.450 8.450 8.011 0.439 RESID 181 (I): N 121.280 121.280 120.598 0.682 RESID 181 (I): HA 3.340 3.340 3.632 -0.292 RESID 181 (I): C 179.000 179.000 178.190 0.810 RESID 181 (I): CA 65.760 65.760 65.368 0.393 RESID 181 (I): CB 38.060 38.060 37.890 0.170 RESID 181 (I): H 8.150 8.150 7.696 0.454 RESID 182 (I): N 122.660 122.660 119.770 2.890 RESID 182 (I): HA 3.630 3.630 3.768 -0.138 RESID 182 (I): C 177.360 177.360 178.413 -1.053 RESID 182 (I): CA 66.280 66.280 65.706 0.574 RESID 182 (I): CB 37.650 37.650 37.604 0.046 RESID 182 (I): H 8.330 8.330 7.615 0.715 RESID 183 (Q): N 118.280 118.280 118.068 0.212 RESID 183 (Q): HA 3.700 3.700 4.017 -0.317 RESID 183 (Q): C 177.200 177.200 178.272 -1.072 RESID 183 (Q): CA 58.800 58.800 58.705 0.095 RESID 183 (Q): CB 28.150 28.150 28.551 -0.401 RESID 183 (Q): H 8.500 8.500 7.820 0.680 RESID 184 (E): N 116.240 116.240 118.385 -2.145 RESID 184 (E): HA 3.870 3.870 4.051 -0.181 RESID 184 (E): C 176.710 176.710 177.686 -0.976 RESID 184 (E): CA 58.080 58.080 58.734 -0.654 RESID 184 (E): CB 29.910 29.910 29.881 0.029 RESID 184 (E): H 8.040 8.040 7.910 0.130 RESID 185 (N): N 111.370 111.370 112.591 -1.221 RESID 185 (N): HA 4.450 4.450 4.646 -0.196 RESID 185 (N): C 173.760 173.760 174.764 -1.004 RESID 185 (N): CA 54.800 54.800 53.645 1.155 RESID 185 (N): CB 41.800 41.800 40.799 1.001 RESID 185 (N): H 7.110 7.110 7.578 -0.468 RESID 186 (F): N 117.200 117.200 119.736 -2.536 RESID 186 (F): HA 5.490 5.490 5.048 0.442 RESID 186 (F): CA 52.530 52.530 54.007 -1.477 RESID 186 (F): CB 38.990 38.990 38.152 0.838 RESID 186 (F): H 8.490 8.490 8.238 0.252 RESID 187 (P): HA 4.140 4.140 4.216 -0.076 RESID 187 (P): CA 65.140 65.140 65.916 -0.776 RESID 187 (P): CB 31.470 31.470 31.901 -0.431 RESID 188 (N): HA 4.430 4.430 4.439 -0.009 RESID 188 (N): CA 55.450 55.450 55.913 -0.463 RESID 188 (N): CB 37.420 37.420 37.325 0.094 RESID 189 (L): N 121.260 121.260 121.079 0.181 RESID 189 (L): HA 4.060 4.060 3.964 0.096 RESID 189 (L): C 178.180 178.180 178.947 -0.767 RESID 189 (L): CA 56.850 56.850 57.794 -0.945 RESID 189 (L): CB 41.830 41.830 41.772 0.059 RESID 189 (L): H 7.710 7.710 7.558 0.152 RESID 190 (A): N 120.060 120.060 121.089 -1.029 RESID 190 (A): HA 4.060 4.060 4.018 0.042 RESID 190 (A): C 178.270 178.270 178.867 -0.597 RESID 190 (A): CA 53.730 53.730 54.868 -1.138 RESID 190 (A): CB 18.650 18.650 18.256 0.394 RESID 190 (A): H 7.790 7.790 7.788 0.002 RESID 191 (R): N 115.850 115.850 118.024 -2.174 RESID 191 (R): HA 4.110 4.110 4.067 0.043 RESID 191 (R): C 177.200 177.200 178.988 -1.788 RESID 191 (R): CA 57.280 57.280 58.402 -1.122 RESID 191 (R): CB 30.360 30.360 30.467 -0.107 RESID 191 (R): H 7.490 7.490 7.823 -0.333 RESID 192 (Q): N 117.100 117.100 117.815 -0.715 RESID 192 (Q): HA 4.110 4.110 4.109 0.001 RESID 192 (Q): C 175.680 175.680 176.749 -1.069 RESID 192 (Q): CA 56.530 56.530 57.441 -0.911 RESID 192 (Q): CB 29.280 29.280 29.238 0.042 RESID 192 (Q): H 7.740 7.740 7.701 0.039 RESID 193 (A): N 120.830 120.830 120.758 0.072 RESID 193 (A): HA 4.160 4.160 4.015 0.145 RESID 193 (A): CA 52.540 52.540 52.673 -0.133 RESID 193 (A): CB 19.200 19.200 17.083 2.117 RESID 193 (A): H 7.920 7.920 7.954 -0.034 RESID 194 (N): HA 4.560 4.560 4.724 -0.164 RESID 194 (N): CA 53.010 53.010 52.729 0.281 RESID 194 (N): CB 38.280 38.280 38.569 -0.289 RESID 195 (V): N 119.820 119.820 120.608 -0.788 RESID 195 (V): HA 3.890 3.890 4.231 -0.341 RESID 195 (V): C 174.930 174.930 175.293 -0.363 RESID 195 (V): CA 62.620 62.620 62.152 0.468 RESID 195 (V): CB 31.960 31.960 32.328 -0.368 RESID 195 (V): H 8.180 8.180 7.622 0.558 RESID 196 (Q): N 124.940 124.940 127.509 -2.569 RESID 196 (Q): HA 4.470 4.470 4.695 -0.225 RESID 196 (Q): C 175.260 175.260 174.496 0.764 RESID 196 (Q): CA 55.150 55.150 54.475 0.675 RESID 196 (Q): CB 30.410 30.410 30.314 0.096 RESID 196 (Q): H 8.130 8.130 8.730 -0.600 RESID 197 (I): N 125.340 125.340 124.472 0.868 RESID 197 (I): HA 3.940 3.940 4.206 -0.266 RESID 197 (I): C 175.050 175.050 175.518 -0.468 RESID 197 (I): CA 61.150 61.150 61.070 0.080 RESID 197 (I): CB 39.650 39.650 39.077 0.573 RESID 197 (I): H 8.900 8.900 8.780 0.120 RESID 198 (Q): N 126.980 126.980 127.707 -0.727 RESID 198 (Q): HA 4.180 4.180 4.348 -0.168 RESID 198 (Q): C 175.360 175.360 175.276 0.084 RESID 198 (Q): CA 56.700 56.700 56.641 0.059 RESID 198 (Q): CB 30.360 30.360 31.017 -0.657 RESID 198 (Q): H 9.020 9.020 8.563 0.457 RESID 199 (E): N 116.650 116.650 117.717 -1.067 RESID 199 (E): HA 4.420 4.420 4.582 -0.162 RESID 199 (E): C 172.930 172.930 173.762 -0.832 RESID 199 (E): CA 55.470 55.470 56.318 -0.848 RESID 199 (E): CB 33.650 33.650 32.971 0.679 RESID 199 (E): H 7.570 7.570 7.605 -0.035 RESID 200 (I): N 122.690 122.690 124.117 -1.427 RESID 200 (I): HA 5.050 5.050 4.840 0.210 RESID 200 (I): C 172.540 172.540 174.222 -1.682 RESID 200 (I): CA 59.770 59.770 60.436 -0.666 RESID 200 (I): CB 40.760 40.760 40.575 0.185 RESID 200 (I): H 8.460 8.460 8.706 -0.246 RESID 201 (Q): N 120.700 120.700 123.148 -2.448 RESID 201 (Q): HA 4.550 4.550 4.689 -0.139 RESID 201 (Q): C 174.830 174.830 173.835 0.995 RESID 201 (Q): CA 54.680 54.680 54.477 0.203 RESID 201 (Q): CB 32.480 32.480 34.127 -1.647 RESID 201 (Q): H 8.240 8.240 8.207 0.033 RESID 202 (R): N 121.290 121.290 121.979 -0.689 RESID 202 (R): HA 4.890 4.890 4.689 0.201 RESID 202 (R): C 175.650 175.650 175.770 -0.120 RESID 202 (R): CA 55.380 55.380 55.625 -0.245 RESID 202 (R): CB 30.700 30.700 31.281 -0.581 RESID 202 (R): H 8.790 8.790 8.528 0.262 RESID 203 (T): N 115.260 115.260 119.662 -4.402 RESID 203 (T): HA 4.560 4.560 4.977 -0.417 RESID 203 (T): CA 56.920 56.920 58.303 -1.383 RESID 203 (T): CB 71.090 71.090 70.786 0.304 RESID 203 (T): H 8.110 8.110 8.495 -0.385 RESID 204 (P): HA 4.820 4.820 4.673 0.147 RESID 204 (P): CA 62.930 62.930 62.629 0.301 RESID 204 (P): CB 34.070 34.070 32.617 1.453 RESID 205 (Q): HA 3.870 3.870 3.997 -0.127 RESID 205 (Q): CA 58.040 58.040 59.776 -1.736 RESID 205 (Q): CB 28.940 28.940 28.599 0.341 RESID 206 (R): N 117.790 117.790 117.408 0.382 RESID 206 (R): HA 4.310 4.310 4.400 -0.090 RESID 206 (R): CA 55.110 55.110 55.526 -0.416 RESID 206 (R): CB 31.260 31.260 29.865 1.395 RESID 206 (R): H 7.640 7.640 8.244 -0.604 RESID 207 (Y): HA 4.290 4.290 4.520 -0.230 RESID 207 (Y): CA 57.400 57.400 57.730 -0.330 RESID 207 (Y): CB 38.950 38.950 39.804 -0.854 RESID 210 (R): CA 58.800 58.800 57.095 1.705 RESID 210 (R): CB 29.770 29.770 30.699 -0.929 RESID 211 (R): CA 55.850 55.850 56.108 -0.258 RESID 211 (R): CB 30.960 30.960 30.805 0.155 RESID 212 (A): HA 4.180 4.180 4.238 -0.058 RESID 212 (A): CA 53.280 53.280 53.283 -0.003 RESID 212 (A): CB 19.420 19.420 18.600 0.820 RESID 213 (T): N 110.780 110.780 114.735 -3.955 RESID 213 (T): HA 4.590 4.590 4.412 0.178 RESID 213 (T): CA 58.410 58.410 60.063 -1.653 RESID 213 (T): CB 69.580 69.580 68.903 0.677 RESID 213 (T): H 7.390 7.390 7.833 -0.443 RESID 214 (P): HA 4.430 4.430 4.422 0.008 RESID 214 (P): CA 62.370 62.370 62.501 -0.131 RESID 214 (P): CB 32.860 32.860 32.676 0.184 RESID 215 (R): N 123.370 123.370 121.768 1.602 RESID 215 (R): HA 4.070 4.070 4.275 -0.205 RESID 215 (R): C 178.150 178.150 176.583 1.567 RESID 215 (R): CA 56.830 56.830 56.483 0.348 RESID 215 (R): CB 31.130 31.130 31.064 0.065 RESID 215 (R): H 9.080 9.080 8.481 0.599 RESID 216 (H): N 122.770 122.770 118.440 4.330 RESID 216 (H): HA 4.680 4.680 4.774 -0.094 RESID 216 (H): CA 55.150 55.150 55.382 -0.232 RESID 216 (H): CB 32.350 32.350 32.598 -0.248 RESID 216 (H): H 8.970 8.970 7.976 0.994 RESID 217 (I): N 119.380 119.380 120.113 -0.733 RESID 217 (I): HA 4.560 4.560 4.535 0.025 RESID 217 (I): CA 59.680 59.680 60.822 -1.142 RESID 217 (I): CB 41.330 41.330 39.733 1.597 RESID 217 (I): H 8.240 8.240 8.227 0.013 RESID 218 (I): N 124.610 124.610 126.976 -2.366 RESID 218 (I): HA 4.890 4.890 4.816 0.074 RESID 218 (I): C 175.090 175.090 174.941 0.149 RESID 218 (I): CA 58.820 58.820 58.693 0.127 RESID 218 (I): CB 39.100 39.100 38.501 0.599 RESID 218 (I): H 8.990 8.990 8.517 0.473 RESID 219 (V): N 125.660 125.660 126.713 -1.053 RESID 219 (V): HA 4.370 4.370 4.302 0.068 RESID 219 (V): C 173.230 173.230 174.662 -1.432 RESID 219 (V): CA 60.060 60.060 60.815 -0.755 RESID 219 (V): CB 34.560 34.560 32.906 1.654 RESID 219 (V): H 8.790 8.790 8.622 0.168 RESID 220 (R): N 126.240 126.240 126.550 -0.310 RESID 220 (R): HA 4.670 4.670 4.864 -0.194 RESID 220 (R): C 175.790 175.790 175.309 0.481 RESID 220 (R): CA 54.390 54.390 54.672 -0.282 RESID 220 (R): CB 32.380 32.380 31.731 0.649 RESID 220 (R): H 8.640 8.640 8.505 0.135 RESID 221 (F): N 126.560 126.560 124.289 2.271 RESID 221 (F): HA 4.790 4.790 4.764 0.026 RESID 221 (F): C 175.590 175.590 176.927 -1.337 RESID 221 (F): CA 58.290 58.290 58.004 0.286 RESID 221 (F): CB 40.760 40.760 40.491 0.269 RESID 221 (F): H 9.250 9.250 8.531 0.719 RESID 222 (T): N 114.780 114.780 117.477 -2.697 RESID 222 (T): HA 3.900 3.900 4.146 -0.246 RESID 222 (T): C 174.910 174.910 175.322 -0.412 RESID 222 (T): CA 65.610 65.610 65.541 0.069 RESID 222 (T): CB 68.390 68.390 69.170 -0.780 RESID 222 (T): H 8.290 8.290 8.445 -0.155 RESID 223 (K): N 118.710 118.710 122.445 -3.735 RESID 223 (K): HA 4.740 4.740 4.628 0.112 RESID 223 (K): CA 54.130 54.130 55.168 -1.038 RESID 223 (K): CB 33.910 33.910 33.264 0.646 RESID 223 (K): H 7.900 7.900 8.047 -0.147 RESID 224 (V): HA 3.800 3.800 3.587 0.213 RESID 224 (V): CA 65.400 65.400 65.793 -0.394 RESID 224 (V): CB 31.490 31.490 31.417 0.073 RESID 225 (E): N 120.080 120.080 119.199 0.881 RESID 225 (E): HA 4.060 4.060 3.932 0.128 RESID 225 (E): C 178.150 178.150 178.482 -0.332 RESID 225 (E): CA 58.950 58.950 58.894 0.056 RESID 225 (E): CB 28.640 28.640 28.670 -0.030 RESID 225 (E): H 9.190 9.190 8.633 0.557 RESID 226 (M): N 118.130 118.130 120.676 -2.546 RESID 226 (M): HA 3.900 3.900 4.045 -0.145 RESID 226 (M): C 176.870 176.870 177.758 -0.888 RESID 226 (M): CA 57.190 57.190 57.449 -0.259 RESID 226 (M): CB 31.280 31.280 32.127 -0.847 RESID 226 (M): H 7.470 7.470 7.330 0.140 RESID 227 (K): N 119.370 119.370 119.163 0.207 RESID 227 (K): HA 3.390 3.390 3.232 0.158 RESID 227 (K): C 177.370 177.370 178.323 -0.953 RESID 227 (K): CA 59.480 59.480 59.584 -0.104 RESID 227 (K): CB 31.260 31.260 32.028 -0.768 RESID 227 (K): H 6.980 6.980 7.483 -0.503 RESID 228 (E): N 116.640 116.640 118.892 -2.252 RESID 228 (E): HA 3.810 3.810 3.919 -0.109 RESID 228 (E): C 179.260 179.260 178.436 0.824 RESID 228 (E): CA 58.960 58.960 59.455 -0.495 RESID 228 (E): CB 28.920 28.920 29.484 -0.564 RESID 228 (E): H 7.660 7.660 7.726 -0.066 RESID 229 (K): N 118.920 118.920 119.482 -0.562 RESID 229 (K): HA 3.740 3.740 3.824 -0.084 RESID 229 (K): C 179.450 179.450 178.497 0.953 RESID 229 (K): CA 59.730 59.730 59.546 0.184 RESID 229 (K): CB 32.560 32.560 32.159 0.401 RESID 229 (K): H 7.930 7.930 7.671 0.259 RESID 230 (M): N 119.030 119.030 119.618 -0.588 RESID 230 (M): HA 3.480 3.480 3.619 -0.139 RESID 230 (M): C 176.880 176.880 177.713 -0.833 RESID 230 (M): CA 58.520 58.520 59.089 -0.569 RESID 230 (M): CB 31.590 31.590 32.287 -0.697 RESID 230 (M): H 7.740 7.740 7.427 0.313 RESID 231 (L): N 118.880 118.880 119.276 -0.396 RESID 231 (L): HA 3.760 3.760 3.775 -0.015 RESID 231 (L): C 179.130 179.130 178.806 0.324 RESID 231 (L): CA 57.710 57.710 57.971 -0.261 RESID 231 (L): CB 41.520 41.520 41.440 0.080 RESID 231 (L): H 7.840 7.840 7.651 0.189 RESID 232 (R): N 119.170 119.170 118.442 0.728 RESID 232 (R): HA 3.770 3.770 3.842 -0.072 RESID 232 (R): C 178.200 178.200 178.391 -0.191 RESID 232 (R): CA 59.360 59.360 59.590 -0.230 RESID 232 (R): CB 29.720 29.720 29.838 -0.118 RESID 232 (R): H 8.080 8.080 7.882 0.198 RESID 233 (A): N 121.390 121.390 121.211 0.179 RESID 233 (A): HA 3.890 3.890 3.996 -0.106 RESID 233 (A): C 180.430 180.430 179.458 0.972 RESID 233 (A): CA 54.560 54.560 54.807 -0.247 RESID 233 (A): CB 16.910 16.910 17.560 -0.650 RESID 233 (A): H 7.580 7.580 7.668 -0.088 RESID 234 (A): N 120.730 120.730 121.449 -0.719 RESID 234 (A): HA 3.950 3.950 4.292 -0.342 RESID 234 (A): C 179.950 179.950 179.512 0.438 RESID 234 (A): CA 55.420 55.420 55.199 0.221 RESID 234 (A): CB 18.890 18.890 18.493 0.397 RESID 234 (A): H 8.000 8.000 7.687 0.313 RESID 235 (R): N 120.080 120.080 118.334 1.746 RESID 235 (R): HA 3.970 3.970 3.926 0.044 RESID 235 (R): C 178.900 178.900 179.268 -0.368 RESID 235 (R): CA 59.090 59.090 59.499 -0.409 RESID 235 (R): CB 29.500 29.500 30.148 -0.648 RESID 235 (R): H 8.140 8.140 7.955 0.185 RESID 236 (E): N 118.410 118.410 118.829 -0.419 RESID 236 (E): HA 3.910 3.910 4.077 -0.167 RESID 236 (E): C 178.010 178.010 178.639 -0.629 RESID 236 (E): CA 58.490 58.490 58.625 -0.135 RESID 236 (E): CB 29.440 29.440 29.652 -0.212 RESID 236 (E): H 8.040 8.040 7.837 0.203 RESID 237 (K): N 118.720 118.720 118.151 0.569 RESID 237 (K): HA 4.200 4.200 4.099 0.101 RESID 237 (K): C 178.260 178.260 177.912 0.348 RESID 237 (K): CA 57.780 57.780 57.366 0.414 RESID 237 (K): CB 33.480 33.480 32.905 0.575 RESID 237 (K): H 7.820 7.820 7.950 -0.130 RESID 238 (G): N 107.260 107.260 106.593 0.667 RESID 238 (G): C 172.950 172.950 173.735 -0.785 RESID 238 (G): CA 46.010 46.010 45.327 0.683 RESID 238 (G): H 8.000 8.000 8.190 -0.190 RESID 239 (R): N 121.760 121.760 120.859 0.901 RESID 239 (R): HA 4.320 4.320 4.475 -0.155 RESID 239 (R): C 173.520 173.520 173.644 -0.124 RESID 239 (R): CA 55.630 55.630 55.408 0.222 RESID 239 (R): CB 31.420 31.420 32.053 -0.633 RESID 239 (R): H 7.410 7.410 7.775 -0.365 RESID 240 (V): N 126.490 126.490 126.996 -0.506 RESID 240 (V): HA 4.130 4.130 4.610 -0.480 RESID 240 (V): C 175.120 175.120 174.922 0.198 RESID 240 (V): CA 60.780 60.780 60.715 0.065 RESID 240 (V): CB 33.570 33.570 33.904 -0.334 RESID 240 (V): H 8.800 8.800 8.662 0.138 RESID 241 (T): N 115.050 115.050 116.937 -1.887 RESID 241 (T): HA 5.040 5.040 4.935 0.105 RESID 241 (T): C 173.640 173.640 173.124 0.516 RESID 241 (T): CA 59.290 59.290 59.781 -0.491 RESID 241 (T): CB 72.630 72.630 71.493 1.137 RESID 241 (T): H 8.880 8.880 8.449 0.431 RESID 242 (L): N 118.610 118.610 123.920 -5.310 RESID 242 (L): HA 4.500 4.500 4.730 -0.230 RESID 242 (L): CA 53.800 53.800 53.783 0.017 RESID 242 (L): CB 43.920 43.920 43.792 0.128 RESID 242 (L): H 8.760 8.760 8.740 0.020 RESID 243 (K): HA 3.740 3.740 3.867 -0.127 RESID 243 (K): CA 55.990 55.990 57.551 -1.561 RESID 243 (K): CB 29.030 29.030 30.327 -1.297 RESID 243 (K): H 11.730 11.730 9.234 2.496 RESID 244 (G): N 128.890 128.890 102.927 25.963 RESID 244 (G): C 173.220 173.220 174.405 -1.185 RESID 244 (G): CA 45.100 45.100 45.178 -0.078 RESID 244 (G): H 9.020 9.020 8.213 0.807 RESID 245 (K): N 123.000 123.000 122.042 0.958 RESID 245 (K): HA 4.700 4.700 4.769 -0.069 RESID 245 (K): CA 52.710 52.710 52.932 -0.222 RESID 245 (K): CB 32.510 32.510 33.323 -0.813 RESID 245 (K): H 7.670 7.670 7.652 0.018 RESID 246 (P): HA 4.540 4.540 4.462 0.078 RESID 246 (P): CA 63.570 63.570 62.805 0.765 RESID 246 (P): CB 32.180 32.180 31.847 0.333 RESID 247 (I): N 119.200 119.200 118.159 1.041 RESID 247 (I): HA 4.580 4.580 4.608 -0.028 RESID 247 (I): C 173.710 173.710 174.055 -0.345 RESID 247 (I): CA 59.500 59.500 59.155 0.345 RESID 247 (I): CB 41.630 41.630 41.649 -0.019 RESID 247 (I): H 8.420 8.420 8.210 0.210 RESID 248 (R): N 117.120 117.120 118.821 -1.701 RESID 248 (R): HA 4.690 4.690 4.769 -0.079 RESID 248 (R): C 173.680 173.680 174.257 -0.577 RESID 248 (R): CA 54.840 54.840 54.931 -0.091 RESID 248 (R): CB 34.000 34.000 33.945 0.055 RESID 248 (R): H 8.410 8.410 8.197 0.213 RESID 249 (L): N 125.160 125.160 125.101 0.059 RESID 249 (L): HA 5.240 5.240 5.243 -0.003 RESID 249 (L): C 175.560 175.560 176.431 -0.871 RESID 249 (L): CA 53.990 53.990 53.940 0.050 RESID 249 (L): CB 44.060 44.060 44.539 -0.479 RESID 249 (L): H 8.660 8.660 8.645 0.015 RESID 250 (T): N 116.470 116.470 116.999 -0.529 RESID 250 (T): HA 4.580 4.580 4.694 -0.114 RESID 250 (T): C 171.980 171.980 171.847 0.133 RESID 250 (T): CA 59.370 59.370 60.770 -1.400 RESID 250 (T): CB 70.790 70.790 71.543 -0.753 RESID 250 (T): H 8.860 8.860 8.471 0.389 RESID 251 (V): N 117.290 117.290 115.492 1.798 RESID 251 (V): HA 4.550 4.550 4.571 -0.021 RESID 251 (V): C 174.770 174.770 175.158 -0.388 RESID 251 (V): CA 60.910 60.910 59.635 1.275 RESID 251 (V): CB 33.870 33.870 34.637 -0.767 RESID 251 (V): H 8.070 8.070 8.011 0.059 RESID 252 (D): HA 4.300 4.300 4.551 -0.251 RESID 252 (D): CA 55.800 55.800 54.909 0.891 RESID 252 (D): CB 42.700 42.700 41.685 1.015 RESID 254 (S): HA 4.280 4.280 4.367 -0.087 RESID 254 (S): CA 57.590 57.590 58.627 -1.037 RESID 254 (S): CB 63.810 63.810 64.594 -0.784 RESID 255 (A): HA 4.000 4.000 4.176 -0.176 RESID 255 (A): CA 55.220 55.220 54.314 0.906 RESID 255 (A): CB 18.000 18.000 18.820 -0.820 RESID 256 (E): N 118.420 118.420 118.420 0.000 RESID 256 (E): HA 3.960 3.960 3.966 -0.006 RESID 256 (E): C 179.050 179.050 178.742 0.308 RESID 256 (E): CA 59.690 59.690 59.222 0.468 RESID 256 (E): CB 28.920 28.920 29.226 -0.306 RESID 256 (E): H 8.770 8.770 7.932 0.838 RESID 257 (T): N 119.340 119.340 116.224 3.116 RESID 257 (T): HA 3.900 3.900 3.973 -0.073 RESID 257 (T): C 175.990 175.990 176.529 -0.539 RESID 257 (T): CA 65.720 65.720 66.304 -0.584 RESID 257 (T): CB 67.970 67.970 68.233 -0.263 RESID 257 (T): H 7.980 7.980 7.590 0.390 RESID 258 (L): N 122.650 122.650 121.331 1.319 RESID 258 (L): HA 3.790 3.790 3.872 -0.082 RESID 258 (L): CA 58.310 58.310 58.149 0.161 RESID 258 (L): CB 41.480 41.480 41.236 0.244 RESID 258 (L): H 8.270 8.270 7.478 0.792 RESID 259 (Q): N 119.290 119.290 118.842 0.448 RESID 259 (Q): HA 3.920 3.920 3.882 0.038 RESID 259 (Q): C 177.610 177.610 178.212 -0.602 RESID 259 (Q): CA 58.590 58.590 59.101 -0.511 RESID 259 (Q): CB 27.590 27.590 28.659 -1.069 RESID 259 (Q): H 8.080 8.080 7.866 0.214 RESID 260 (A): N 122.190 122.190 122.125 0.065 RESID 260 (A): HA 3.960 3.960 4.012 -0.052 RESID 260 (A): C 180.380 180.380 179.801 0.579 RESID 260 (A): CA 54.920 54.920 55.079 -0.159 RESID 260 (A): CB 18.150 18.150 18.358 -0.208 RESID 260 (A): H 7.850 7.850 7.781 0.069 RESID 261 (R): N 116.960 116.960 117.808 -0.848 RESID 261 (R): HA 3.840 3.840 4.095 -0.255 RESID 261 (R): C 179.040 179.040 178.457 0.583 RESID 261 (R): CA 60.420 60.420 59.314 1.106 RESID 261 (R): CB 29.720 29.720 30.122 -0.402 RESID 261 (R): H 8.160 8.160 7.775 0.385 RESID 262 (R): N 120.630 120.630 116.607 4.023 RESID 262 (R): HA 3.950 3.950 4.138 -0.188 RESID 262 (R): C 179.880 179.880 179.014 0.866 RESID 262 (R): CA 59.210 59.210 58.120 1.090 RESID 262 (R): CB 29.950 29.950 29.920 0.030 RESID 262 (R): H 7.950 7.950 7.766 0.184 RESID 263 (E): N 119.350 119.350 121.128 -1.778 RESID 263 (E): HA 3.920 3.920 4.035 -0.115 RESID 263 (E): C 178.200 178.200 178.163 0.037 RESID 263 (E): CA 58.360 58.360 58.897 -0.537 RESID 263 (E): CB 29.510 29.510 29.380 0.130 RESID 263 (E): H 8.030 8.030 7.788 0.242 RESID 264 (W): N 115.540 115.540 119.067 -3.527 RESID 264 (W): HA 4.890 4.890 4.667 0.223 RESID 264 (W): C 177.050 177.050 177.839 -0.789 RESID 264 (W): CA 57.260 57.260 57.486 -0.226 RESID 264 (W): CB 31.870 31.870 29.412 2.458 RESID 264 (W): H 7.450 7.450 7.926 -0.476 RESID 265 (G): N 107.210 107.210 108.490 -1.280 RESID 265 (G): C 172.760 172.760 173.337 -0.577 RESID 265 (G): CA 49.140 49.140 48.058 1.082 RESID 265 (G): H 7.900 7.900 8.010 -0.110 RESID 266 (P): HA 4.260 4.260 4.216 0.044 RESID 266 (P): CA 65.730 65.730 66.026 -0.296 RESID 266 (P): CB 32.060 32.060 31.517 0.543 RESID 267 (I): N 117.340 117.340 117.278 0.062 RESID 267 (I): HA 3.380 3.380 3.678 -0.298 RESID 267 (I): C 176.360 176.360 177.959 -1.599 RESID 267 (I): CA 65.110 65.110 65.062 0.048 RESID 267 (I): CB 38.850 38.850 37.987 0.862 RESID 267 (I): H 7.610 7.610 7.736 -0.126 RESID 268 (F): N 120.580 120.580 120.168 0.412 RESID 268 (F): HA 3.420 3.420 3.958 -0.538 RESID 268 (F): C 176.540 176.540 177.205 -0.665 RESID 268 (F): CA 62.420 62.420 62.719 -0.299 RESID 268 (F): CB 39.860 39.860 39.189 0.671 RESID 268 (F): H 8.980 8.980 8.306 0.674 RESID 269 (N): N 115.760 115.760 118.470 -2.710 RESID 269 (N): HA 4.300 4.300 4.425 -0.125 RESID 269 (N): C 177.910 177.910 177.726 0.184 RESID 269 (N): CA 56.450 56.450 57.360 -0.910 RESID 269 (N): CB 37.830 37.830 38.498 -0.668 RESID 269 (N): H 8.610 8.610 8.098 0.512 RESID 270 (I): N 121.250 121.250 121.089 0.161 RESID 270 (I): HA 3.700 3.700 3.592 0.108 RESID 270 (I): C 177.420 177.420 177.837 -0.417 RESID 270 (I): CA 64.800 64.800 65.591 -0.791 RESID 270 (I): CB 38.770 38.770 37.749 1.020 RESID 270 (I): H 7.270 7.270 7.722 -0.452 RESID 271 (L): N 116.960 116.960 119.313 -2.353 RESID 271 (L): HA 3.600 3.600 3.500 0.100 RESID 271 (L): C 178.810 178.810 178.605 0.205 RESID 271 (L): CA 57.030 57.030 57.865 -0.835 RESID 271 (L): CB 41.110 41.110 40.906 0.204 RESID 271 (L): H 7.720 7.720 7.679 0.041 RESID 272 (K): N 120.260 120.260 119.598 0.662 RESID 272 (K): HA 3.730 3.730 3.761 -0.031 RESID 272 (K): C 180.550 180.550 178.960 1.590 RESID 272 (K): CA 58.460 58.460 59.753 -1.293 RESID 272 (K): CB 32.090 32.090 31.931 0.159 RESID 272 (K): H 8.610 8.610 7.686 0.924 RESID 273 (E): N 120.800 120.800 119.111 1.689 RESID 273 (E): HA 3.980 3.980 4.099 -0.119 RESID 273 (E): C 177.290 177.290 178.481 -1.191 RESID 273 (E): CA 58.640 58.640 58.904 -0.264 RESID 273 (E): CB 29.340 29.340 29.556 -0.216 RESID 273 (E): H 7.810 7.810 7.776 0.034 RESID 274 (K): N 114.830 114.830 116.341 -1.511 RESID 274 (K): HA 4.330 4.330 4.375 -0.045 RESID 274 (K): C 174.790 174.790 175.671 -0.881 RESID 274 (K): CA 53.880 53.880 55.877 -1.997 RESID 274 (K): CB 30.630 30.630 32.114 -1.484 RESID 274 (K): H 7.330 7.330 7.586 -0.256 RESID 275 (N): N 111.200 111.200 114.461 -3.261 RESID 275 (N): HA 4.670 4.670 4.426 0.244 RESID 275 (N): C 175.200 175.200 175.140 0.060 RESID 275 (N): CA 54.950 54.950 54.526 0.423 RESID 275 (N): CB 36.180 36.180 35.981 0.199 RESID 275 (N): H 7.540 7.540 8.062 -0.522 RESID 276 (F): N 114.500 114.500 115.808 -1.308 RESID 276 (F): HA 4.380 4.380 4.501 -0.121 RESID 276 (F): C 173.570 173.570 175.879 -2.309 RESID 276 (F): CA 59.210 59.210 58.808 0.402 RESID 276 (F): CB 39.000 39.000 39.956 -0.956 RESID 276 (F): H 8.180 8.180 8.159 0.021 RESID 277 (Q): N 112.830 112.830 115.212 -2.382 RESID 277 (Q): HA 3.840 3.840 4.013 -0.173 RESID 277 (Q): C 171.830 171.830 173.367 -1.537 RESID 277 (Q): CA 55.610 55.610 54.898 0.712 RESID 277 (Q): CB 26.720 26.720 27.148 -0.428 RESID 277 (Q): H 8.530 8.530 8.409 0.121 RESID 278 (P): HA 5.360 5.360 4.698 0.662 RESID 278 (P): CA 61.730 61.730 62.540 -0.810 RESID 278 (P): CB 33.230 33.230 31.944 1.286 RESID 279 (R): N 118.070 118.070 124.768 -6.698 RESID 279 (R): HA 4.640 4.640 4.992 -0.352 RESID 279 (R): C 174.520 174.520 174.456 0.064 RESID 279 (R): CA 55.320 55.320 54.914 0.406 RESID 279 (R): CB 34.640 34.640 34.221 0.419 RESID 279 (R): H 8.750 8.750 8.874 -0.124 RESID 280 (I): N 123.850 123.850 123.712 0.138 RESID 280 (I): HA 4.950 4.950 5.046 -0.096 RESID 280 (I): C 175.550 175.550 175.656 -0.106 RESID 280 (I): CA 58.940 58.940 58.947 -0.007 RESID 280 (I): CB 38.190 38.190 38.962 -0.772 RESID 280 (I): H 8.650 8.650 8.512 0.138 RESID 281 (S): N 122.920 122.920 120.589 2.331 RESID 281 (S): HA 4.720 4.720 4.829 -0.109 RESID 281 (S): C 172.570 172.570 173.116 -0.546 RESID 281 (S): CA 56.560 56.560 56.263 0.297 RESID 281 (S): CB 65.420 65.420 66.009 -0.589 RESID 281 (S): H 9.020 9.020 8.318 0.702 RESID 282 (Y): N 122.550 122.550 126.219 -3.669 RESID 282 (Y): HA 4.400 4.400 4.340 0.060 RESID 282 (Y): CA 56.580 56.580 57.863 -1.283 RESID 282 (Y): CB 38.910 38.910 38.717 0.193 RESID 282 (Y): H 8.570 8.570 8.849 -0.279 RESID 283 (P): HA 3.340 3.340 3.049 0.291 RESID 283 (P): CA 64.280 64.280 64.267 0.013 RESID 283 (P): CB 32.320 32.320 31.975 0.345 RESID 284 (A): N 124.960 124.960 115.879 9.081 RESID 284 (A): HA 4.180 4.180 4.432 -0.252 RESID 284 (A): C 175.250 175.250 175.574 -0.324 RESID 284 (A): CA 51.420 51.420 51.518 -0.098 RESID 284 (A): CB 19.180 19.180 19.056 0.124 RESID 284 (A): H 8.100 8.100 7.848 0.252 RESID 285 (K): N 121.790 121.790 119.740 2.050 RESID 285 (K): HA 4.690 4.690 4.343 0.347 RESID 285 (K): C 175.310 175.310 174.851 0.459 RESID 285 (K): CA 55.780 55.780 55.837 -0.057 RESID 285 (K): CB 34.010 34.010 34.279 -0.269 RESID 285 (K): H 8.730 8.730 7.860 0.870 RESID 286 (L): N 126.910 126.910 126.172 0.738 RESID 286 (L): HA 4.580 4.580 4.473 0.107 RESID 286 (L): C 174.700 174.700 174.483 0.217 RESID 286 (L): CA 53.480 53.480 53.497 -0.017 RESID 286 (L): CB 42.570 42.570 44.002 -1.432 RESID 286 (L): H 8.050 8.050 8.043 0.007 RESID 287 (S): N 120.460 120.460 120.794 -0.334 RESID 287 (S): HA 5.560 5.560 5.163 0.397 RESID 287 (S): C 173.680 173.680 172.996 0.684 RESID 287 (S): CA 55.410 55.410 56.111 -0.701 RESID 287 (S): CB 67.210 67.210 65.506 1.704 RESID 287 (S): H 9.060 9.060 8.466 0.594 RESID 288 (F): N 111.780 111.780 117.202 -5.422 RESID 288 (F): HA 4.530 4.530 5.167 -0.637 RESID 288 (F): C 171.680 171.680 172.945 -1.265 RESID 288 (F): CA 56.800 56.800 56.254 0.546 RESID 288 (F): CB 38.220 38.220 41.210 -2.990 RESID 288 (F): H 7.750 7.750 7.822 -0.072 RESID 289 (I): N 119.320 119.320 120.292 -0.972 RESID 289 (I): HA 4.360 4.360 4.682 -0.322 RESID 289 (I): C 175.550 175.550 174.849 0.701 RESID 289 (I): CA 60.320 60.320 60.772 -0.452 RESID 289 (I): CB 38.140 38.140 39.497 -1.357 RESID 289 (I): H 8.550 8.550 8.280 0.270 RESID 290 (S): N 121.440 121.440 120.719 0.721 RESID 290 (S): HA 4.760 4.760 4.856 -0.096 RESID 290 (S): C 174.610 174.610 174.705 -0.095 RESID 290 (S): CA 57.140 57.140 56.482 0.658 RESID 290 (S): CB 64.890 64.890 66.464 -1.574 RESID 290 (S): H 8.730 8.730 8.566 0.164 RESID 291 (E): N 126.070 126.070 126.362 -0.292 RESID 291 (E): HA 3.790 3.790 3.990 -0.200 RESID 291 (E): C 176.830 176.830 176.182 0.648 RESID 291 (E): CA 57.190 57.190 57.057 0.133 RESID 291 (E): CB 26.810 26.810 29.155 -2.345 RESID 291 (E): H 9.370 9.370 9.039 0.331 RESID 292 (G): N 128.350 128.350 102.466 25.884 RESID 292 (G): CA 45.340 45.340 44.919 0.422 RESID 292 (G): H 8.380 8.380 8.030 0.350 RESID 293 (E): N 119.970 119.970 120.596 -0.626 RESID 293 (E): HA 4.580 4.580 4.681 -0.101 RESID 293 (E): C 173.900 173.900 175.300 -1.400 RESID 293 (E): CA 53.980 53.980 54.552 -0.572 RESID 293 (E): CB 33.360 33.360 32.520 0.840 RESID 293 (E): H 7.670 7.670 8.128 -0.458 RESID 294 (I): N 122.950 122.950 122.021 0.929 RESID 294 (I): HA 3.830 3.830 4.352 -0.522 RESID 294 (I): C 174.750 174.750 176.079 -1.329 RESID 294 (I): CA 61.490 61.490 60.994 0.496 RESID 294 (I): CB 37.700 37.700 38.635 -0.934 RESID 294 (I): H 8.330 8.330 8.497 -0.167 RESID 295 (K): N 127.810 127.810 126.719 1.091 RESID 295 (K): HA 4.090 4.090 4.477 -0.387 RESID 295 (K): C 173.440 173.440 173.967 -0.527 RESID 295 (K): CA 52.560 52.560 54.191 -1.631 RESID 295 (K): CB 34.220 34.220 35.304 -1.084 RESID 295 (K): H 8.050 8.050 7.917 0.133 RESID 296 (Y): N 116.060 116.060 119.463 -3.403 RESID 296 (Y): HA 4.570 4.570 4.795 -0.225 RESID 296 (Y): C 175.320 175.320 175.164 0.156 RESID 296 (Y): CA 56.590 56.590 56.578 0.012 RESID 296 (Y): CB 41.950 41.950 41.370 0.580 RESID 296 (Y): H 7.500 7.500 7.972 -0.472 RESID 297 (F): N 117.800 117.800 119.546 -1.746 RESID 297 (F): HA 4.600 4.600 4.847 -0.247 RESID 297 (F): C 175.140 175.140 175.016 0.124 RESID 297 (F): CA 57.200 57.200 57.016 0.184 RESID 297 (F): CB 41.890 41.890 41.858 0.032 RESID 297 (F): H 9.210 9.210 8.605 0.605 RESID 298 (I): N 120.690 120.690 120.955 -0.265 RESID 298 (I): HA 4.230 4.230 4.193 0.037 RESID 298 (I): C 174.580 174.580 175.747 -1.167 RESID 298 (I): CA 62.530 62.530 63.130 -0.600 RESID 298 (I): CB 38.650 38.650 39.078 -0.428 RESID 298 (I): H 8.070 8.070 8.354 -0.284 RESID 299 (D): N 114.350 114.350 118.978 -4.628 RESID 299 (D): HA 4.580 4.580 5.059 -0.479 RESID 299 (D): C 175.880 175.880 176.901 -1.021 RESID 299 (D): CA 52.640 52.640 52.508 0.132 RESID 299 (D): CB 42.550 42.550 43.505 -0.955 RESID 299 (D): H 7.600 7.600 7.813 -0.213 RESID 300 (K): N 118.010 118.010 122.878 -4.868 RESID 300 (K): HA 3.800 3.800 3.882 -0.082 RESID 300 (K): C 178.380 178.380 178.546 -0.166 RESID 300 (K): CA 60.200 60.200 60.081 0.119 RESID 300 (K): CB 32.770 32.770 32.176 0.594 RESID 300 (K): H 8.440 8.440 8.676 -0.236 RESID 301 (Q): N 121.140 121.140 118.616 2.524 RESID 301 (Q): HA 3.750 3.750 4.023 -0.273 RESID 301 (Q): C 177.530 177.530 178.174 -0.644 RESID 301 (Q): CA 59.010 59.010 58.921 0.089 RESID 301 (Q): CB 27.190 27.190 28.252 -1.062 RESID 301 (Q): H 8.310 8.310 8.740 -0.430 RESID 302 (M): N 118.760 118.760 117.855 0.905 RESID 302 (M): HA 4.360 4.360 4.240 0.120 RESID 302 (M): C 179.810 179.810 178.831 0.979 RESID 302 (M): CA 59.070 59.070 59.029 0.041 RESID 302 (M): CB 33.320 33.320 32.684 0.637 RESID 302 (M): H 8.570 8.570 7.830 0.740 RESID 303 (L): N 120.450 120.450 120.167 0.283 RESID 303 (L): HA 4.020 4.020 3.466 0.554 RESID 303 (L): CA 57.170 57.170 58.013 -0.843 RESID 303 (L): CB 41.060 41.060 41.408 -0.348 RESID 303 (L): H 7.450 7.450 7.589 -0.139 RESID 304 (R): N 121.480 121.480 119.710 1.770 RESID 304 (R): HA 3.770 3.770 3.883 -0.113 RESID 304 (R): C 178.660 178.660 178.058 0.602 RESID 304 (R): CA 60.550 60.550 59.986 0.564 RESID 304 (R): CB 30.120 30.120 29.980 0.140 RESID 304 (R): H 8.800 8.800 7.769 1.031 RESID 305 (D): N 118.130 118.130 119.202 -1.072 RESID 305 (D): HA 4.280 4.280 4.430 -0.150 RESID 305 (D): C 178.250 178.250 179.084 -0.834 RESID 305 (D): CA 57.360 57.360 57.500 -0.140 RESID 305 (D): CB 40.250 40.250 40.448 -0.198 RESID 305 (D): H 8.250 8.250 7.909 0.341 RESID 306 (F): N 121.250 121.250 121.848 -0.598 RESID 306 (F): HA 4.330 4.330 4.369 -0.039 RESID 306 (F): CA 60.980 60.980 61.197 -0.217 RESID 306 (F): CB 41.100 41.100 39.736 1.364 RESID 306 (F): H 7.680 7.680 8.072 -0.392 RESID 307 (V): N 110.960 110.960 117.099 -6.139 RESID 307 (V): HA 3.750 3.750 3.556 0.194 RESID 307 (V): C 176.940 176.940 177.894 -0.954 RESID 307 (V): CA 63.940 63.940 65.971 -2.031 RESID 307 (V): CB 31.170 31.170 30.492 0.678 RESID 307 (V): H 8.370 8.370 8.365 0.005 RESID 308 (T): N 114.140 114.140 112.419 1.721 RESID 308 (T): HA 3.670 3.670 4.029 -0.359 RESID 308 (T): C 175.240 175.240 175.988 -0.748 RESID 308 (T): CA 66.450 66.450 65.061 1.389 RESID 308 (T): CB 69.140 69.140 68.355 0.785 RESID 308 (T): H 7.520 7.520 7.948 -0.428 RESID 309 (T): N 106.190 106.190 111.642 -5.452 RESID 309 (T): HA 4.380 4.380 4.352 0.028 RESID 309 (T): CA 60.830 60.830 61.703 -0.873 RESID 309 (T): CB 68.580 68.580 69.888 -1.308 RESID 309 (T): H 6.740 6.740 7.654 -0.914 RESID 310 (R): N 123.090 123.090 122.354 0.736 RESID 310 (R): HA 4.730 4.730 4.762 -0.032 RESID 310 (R): C 173.670 173.670 174.088 -0.418 RESID 310 (R): CA 53.070 53.070 53.967 -0.896 RESID 310 (R): CB 31.480 31.480 31.481 -0.001 RESID 310 (R): H 7.290 7.290 7.951 -0.661 RESID 311 (P): HA 4.010 4.010 4.189 -0.179 RESID 311 (P): CA 65.900 65.900 65.708 0.192 RESID 311 (P): CB 32.260 32.260 31.794 0.466 RESID 312 (A): HA 3.950 3.950 4.095 -0.145 RESID 312 (A): CA 55.080 55.080 54.987 0.093 RESID 312 (A): CB 17.890 17.890 18.389 -0.499 RESID 313 (L): N 119.020 119.020 119.667 -0.647 RESID 313 (L): HA 3.960 3.960 4.010 -0.050 RESID 313 (L): C 178.170 178.170 178.266 -0.096 RESID 313 (L): CA 56.670 56.670 57.587 -0.917 RESID 313 (L): CB 42.860 42.860 41.864 0.996 RESID 313 (L): H 7.290 7.290 7.998 -0.708 RESID 314 (K): N 120.940 120.940 120.074 0.866 RESID 314 (K): HA 3.350 3.350 3.815 -0.465 RESID 314 (K): C 177.990 177.990 178.540 -0.550 RESID 314 (K): CA 60.450 60.450 60.196 0.254 RESID 314 (K): CB 31.270 31.270 32.212 -0.942 RESID 314 (K): H 8.420 8.420 7.517 0.903 RESID 315 (E): N 115.500 115.500 119.172 -3.672 RESID 315 (E): HA 3.880 3.880 3.986 -0.106 RESID 315 (E): C 178.490 178.490 178.885 -0.395 RESID 315 (E): CA 58.770 58.770 59.202 -0.431 RESID 315 (E): CB 29.200 29.200 29.641 -0.441 RESID 315 (E): H 7.770 7.770 7.761 0.009 RESID 316 (L): N 116.930 116.930 119.859 -2.929 RESID 316 (L): HA 4.060 4.060 4.011 0.049 RESID 316 (L): C 179.160 179.160 178.743 0.417 RESID 316 (L): CA 56.930 56.930 57.661 -0.731 RESID 316 (L): CB 43.100 43.100 42.272 0.828 RESID 316 (L): H 7.140 7.140 7.476 -0.336 RESID 317 (L): N 113.750 113.750 116.919 -3.169 RESID 317 (L): HA 4.330 4.330 4.139 0.191 RESID 317 (L): C 176.930 176.930 178.103 -1.173 RESID 317 (L): CA 54.360 54.360 55.445 -1.085 RESID 317 (L): CB 43.060 43.060 41.342 1.718 RESID 317 (L): H 7.600 7.600 7.912 -0.312 RESID 318 (K): N 119.880 119.880 121.248 -1.368 RESID 318 (K): HA 3.790 3.790 3.815 -0.025 RESID 318 (K): C 177.570 177.570 178.054 -0.484 RESID 318 (K): CA 60.640 60.640 60.356 0.284 RESID 318 (K): CB 31.770 31.770 32.226 -0.456 RESID 318 (K): H 7.750 7.750 8.223 -0.473 RESID 319 (E): N 118.990 118.990 117.245 1.745 RESID 319 (E): HA 4.110 4.110 4.093 0.017 RESID 319 (E): C 179.240 179.240 179.047 0.193 RESID 319 (E): CA 58.860 58.860 59.224 -0.364 RESID 319 (E): CB 28.880 28.880 28.993 -0.113 RESID 319 (E): H 8.110 8.110 8.593 -0.483 RESID 320 (A): N 122.960 122.960 123.256 -0.296 RESID 320 (A): HA 4.080 4.080 4.160 -0.080 RESID 320 (A): C 178.910 178.910 178.960 -0.050 RESID 320 (A): CA 53.900 53.900 54.611 -0.711 RESID 320 (A): CB 18.470 18.470 18.509 -0.039 RESID 320 (A): H 8.080 8.080 7.554 0.526 RESID 321 (L): N 115.230 115.230 115.219 0.011 RESID 321 (L): HA 4.220 4.220 4.157 0.063 RESID 321 (L): C 175.960 175.960 176.283 -0.323 RESID 321 (L): CA 54.110 54.110 54.851 -0.741 RESID 321 (L): CB 42.890 42.890 42.001 0.889 RESID 321 (L): H 7.950 7.950 7.857 0.093 RESID 322 (N): N 118.980 118.980 115.623 3.357 RESID 322 (N): HA 4.450 4.450 4.362 0.088 RESID 322 (N): CA 53.940 53.940 54.119 -0.179 RESID 322 (N): CB 37.720 37.720 37.319 0.401 RESID 322 (N): H 7.790 7.790 7.577 0.213 RESID 323 (M): CA 56.300 56.300 58.199 -1.899 RESID 323 (M): CB 32.660 32.660 32.931 -0.271 RESID 324 (E): N 120.680 120.680 118.944 1.736 RESID 324 (E): HA 4.110 4.110 4.318 -0.208 RESID 324 (E): CA 56.550 56.550 55.580 0.970 RESID 324 (E): CB 29.550 29.550 30.962 -1.412 RESID 324 (E): H 8.420 8.420 8.115 0.305 RESID 325 (R): CA 55.770 55.770 56.837 -1.067 RESID 325 (R): CB 30.930 30.930 30.453 0.478 RESID 326 (N): N 124.770 124.770 119.300 5.470 RESID 326 (N): CA 54.590 54.590 51.867 2.723 RESID 326 (N): H 7.990 7.990 8.346 -0.356 RESID 327 (N): HA 4.580 4.580 4.855 -0.275 RESID 327 (N): CA 53.390 53.390 52.548 0.842 RESID 327 (N): CB 38.720 38.720 39.547 -0.827 RESID 328 (R): N 125.770 125.770 120.157 5.613 RESID 328 (R): HA 4.010 4.010 4.107 -0.097 RESID 328 (R): CA 57.290 57.290 57.676 -0.386 RESID 328 (R): CB 31.260 31.260 30.249 1.011 RESID 328 (R): H 7.780 7.780 8.649 -0.869 N HA C CA CB H RESID 157 (N): ----- -0.647 1.086 0.769 -0.703 ----- RESID 158 (L): -1.550 -0.178 ----- 0.878 -2.317 -0.248 RESID 159 (R): ----- 0.589 -0.252 -0.888 1.576 ----- RESID 160 (L): -4.639 0.274 2.088 -1.165 -1.530 0.943 RESID 161 (I): 1.505 -0.230 0.309 0.965 0.827 0.783 RESID 162 (G): 1.474 ----- 1.152 -0.003 ----- 0.158 RESID 163 (V): 4.529 -0.557 ----- 1.101 -1.074 0.589 RESID 164 (P): ----- -0.414 ----- 0.542 -0.075 ----- RESID 165 (E): 2.859 -0.209 -0.175 0.005 -0.844 -0.011 RESID 166 (S): 0.551 -0.190 ----- 0.099 0.043 -0.128 RESID 167 (D): ----- -0.198 ----- -0.326 0.088 ----- RESID 168 (V): -0.192 -0.213 -0.508 -0.212 0.268 0.300 RESID 169 (E): 2.803 -0.234 -1.210 0.010 0.905 0.264 RESID 170 (N): -1.461 0.039 ----- -0.869 -0.696 -0.802 RESID 171 (G): ----- ----- ----- 0.004 ----- ----- RESID 172 (T): 0.726 -0.019 -0.976 -1.810 0.262 -0.328 RESID 173 (K): 0.347 0.054 0.559 -1.084 0.261 0.475 RESID 174 (L): 1.523 -0.077 -0.809 0.205 0.664 0.122 RESID 175 (E): 1.025 -0.229 -0.395 0.741 -0.383 0.555 RESID 176 (N): 0.328 -0.172 -0.638 -0.205 -0.152 0.053 RESID 177 (T): 0.821 -0.223 -1.012 -0.102 -0.715 0.192 RESID 178 (L): 0.233 -0.083 ----- -0.863 -1.213 0.148 RESID 179 (Q): -0.346 0.039 0.292 -0.412 -1.316 0.110 RESID 180 (D): 1.232 -0.069 0.524 -0.004 -0.872 0.439 RESID 181 (I): 0.682 -0.292 0.810 0.393 0.170 0.454 RESID 182 (I): 2.890 -0.138 -1.053 0.574 0.046 0.715 RESID 183 (Q): 0.212 -0.317 -1.072 0.095 -0.401 0.680 RESID 184 (E): -2.145 -0.181 -0.976 -0.654 0.029 0.130 RESID 185 (N): -1.221 -0.196 -1.004 1.155 1.001 -0.468 RESID 186 (F): -2.536 0.442 ----- -1.477 0.838 0.252 RESID 187 (P): ----- -0.076 ----- -0.776 -0.431 ----- RESID 188 (N): ----- -0.009 ----- -0.463 0.094 ----- RESID 189 (L): 0.181 0.096 -0.767 -0.945 0.059 0.152 RESID 190 (A): -1.029 0.042 -0.597 -1.138 0.394 0.002 RESID 191 (R): -2.174 0.043 -1.788 -1.122 -0.107 -0.333 RESID 192 (Q): -0.715 0.001 -1.069 -0.911 0.042 0.039 RESID 193 (A): 0.072 0.145 ----- -0.133 2.117 -0.034 RESID 194 (N): ----- -0.164 ----- 0.281 -0.289 ----- RESID 195 (V): -0.788 -0.341 -0.363 0.468 -0.368 0.558 RESID 196 (Q): -2.569 -0.225 0.764 0.675 0.096 -0.600 RESID 197 (I): 0.868 -0.266 -0.468 0.080 0.573 0.120 RESID 198 (Q): -0.727 -0.168 0.084 0.059 -0.657 0.457 RESID 199 (E): -1.067 -0.162 -0.832 -0.848 0.679 -0.035 RESID 200 (I): -1.427 0.210 -1.682 -0.666 0.185 -0.246 RESID 201 (Q): -2.448 -0.139 0.995 0.203 -1.647 0.033 RESID 202 (R): -0.689 0.201 -0.120 -0.245 -0.581 0.262 RESID 203 (T): -4.402 -0.417 ----- -1.383 0.304 -0.385 RESID 204 (P): ----- 0.147 ----- 0.301 1.453 ----- RESID 205 (Q): ----- -0.127 ----- -1.736 0.341 ----- RESID 206 (R): 0.382 -0.090 ----- -0.416 1.395 -0.604 RESID 207 (Y): ----- -0.230 ----- -0.330 -0.854 ----- RESID 210 (R): ----- ----- ----- 1.705 -0.929 ----- RESID 211 (R): ----- ----- ----- -0.258 0.155 ----- RESID 212 (A): ----- -0.058 ----- -0.003 0.820 ----- RESID 213 (T): -3.955 0.178 ----- -1.653 0.677 -0.443 RESID 214 (P): ----- 0.008 ----- -0.131 0.184 ----- RESID 215 (R): 1.602 -0.205 1.567 0.348 0.065 0.599 RESID 216 (H): 4.330 -0.094 ----- -0.232 -0.248 0.994 RESID 217 (I): -0.733 0.025 ----- -1.142 1.597 0.013 RESID 218 (I): -2.366 0.074 0.149 0.127 0.599 0.473 RESID 219 (V): -1.053 0.068 -1.432 -0.755 1.654 0.168 RESID 220 (R): -0.310 -0.194 0.481 -0.282 0.649 0.135 RESID 221 (F): 2.271 0.026 -1.337 0.286 0.269 0.719 RESID 222 (T): -2.697 -0.246 -0.412 0.069 -0.780 -0.155 RESID 223 (K): -3.735 0.112 ----- -1.038 0.646 -0.147 RESID 224 (V): ----- 0.213 ----- -0.394 0.073 ----- RESID 225 (E): 0.881 0.128 -0.332 0.056 -0.030 0.557 RESID 226 (M): -2.546 -0.145 -0.888 -0.259 -0.847 0.140 RESID 227 (K): 0.207 0.158 -0.953 -0.104 -0.768 -0.503 RESID 228 (E): -2.252 -0.109 0.824 -0.495 -0.564 -0.066 RESID 229 (K): -0.562 -0.084 0.953 0.184 0.401 0.259 RESID 230 (M): -0.588 -0.139 -0.833 -0.569 -0.697 0.313 RESID 231 (L): -0.396 -0.015 0.324 -0.261 0.080 0.189 RESID 232 (R): 0.728 -0.072 -0.191 -0.230 -0.118 0.198 RESID 233 (A): 0.179 -0.106 0.972 -0.247 -0.650 -0.088 RESID 234 (A): -0.719 -0.342 0.438 0.221 0.397 0.313 RESID 235 (R): 1.746 0.044 -0.368 -0.409 -0.648 0.185 RESID 236 (E): -0.419 -0.167 -0.629 -0.135 -0.212 0.203 RESID 237 (K): 0.569 0.101 0.348 0.414 0.575 -0.130 RESID 238 (G): 0.667 ----- -0.785 0.683 ----- -0.190 RESID 239 (R): 0.901 -0.155 -0.124 0.222 -0.633 -0.365 RESID 240 (V): -0.506 -0.480 0.198 0.065 -0.334 0.138 RESID 241 (T): -1.887 0.105 0.516 -0.491 1.137 0.431 RESID 242 (L): -5.310 -0.230 ----- 0.017 0.128 0.020 RESID 243 (K): ----- -0.127 ----- -1.561 -1.297 2.496 RESID 244 (G): 25.963 ----- -1.185 -0.078 ----- 0.807 RESID 245 (K): 0.958 -0.069 ----- -0.222 -0.813 0.018 RESID 246 (P): ----- 0.078 ----- 0.765 0.333 ----- RESID 247 (I): 1.041 -0.028 -0.345 0.345 -0.019 0.210 RESID 248 (R): -1.701 -0.079 -0.577 -0.091 0.055 0.213 RESID 249 (L): 0.059 -0.003 -0.871 0.050 -0.479 0.015 RESID 250 (T): -0.529 -0.114 0.133 -1.400 -0.753 0.389 RESID 251 (V): 1.798 -0.021 -0.388 1.275 -0.767 0.059 RESID 252 (D): ----- -0.251 ----- 0.891 1.015 ----- RESID 254 (S): ----- -0.087 ----- -1.037 -0.784 ----- RESID 255 (A): ----- -0.176 ----- 0.906 -0.820 ----- RESID 256 (E): 0.000 -0.006 0.308 0.468 -0.306 0.838 RESID 257 (T): 3.116 -0.073 -0.539 -0.584 -0.263 0.390 RESID 258 (L): 1.319 -0.082 ----- 0.161 0.244 0.792 RESID 259 (Q): 0.448 0.038 -0.602 -0.511 -1.069 0.214 RESID 260 (A): 0.065 -0.052 0.579 -0.159 -0.208 0.069 RESID 261 (R): -0.848 -0.255 0.583 1.106 -0.402 0.385 RESID 262 (R): 4.023 -0.188 0.866 1.090 0.030 0.184 RESID 263 (E): -1.778 -0.115 0.037 -0.537 0.130 0.242 RESID 264 (W): -3.527 0.223 -0.789 -0.226 2.458 -0.476 RESID 265 (G): -1.280 ----- -0.577 1.082 ----- -0.110 RESID 266 (P): ----- 0.044 ----- -0.296 0.543 ----- RESID 267 (I): 0.062 -0.298 -1.599 0.048 0.862 -0.126 RESID 268 (F): 0.412 -0.538 -0.665 -0.299 0.671 0.674 RESID 269 (N): -2.710 -0.125 0.184 -0.910 -0.668 0.512 RESID 270 (I): 0.161 0.108 -0.417 -0.791 1.020 -0.452 RESID 271 (L): -2.353 0.100 0.205 -0.835 0.204 0.041 RESID 272 (K): 0.662 -0.031 1.590 -1.293 0.159 0.924 RESID 273 (E): 1.689 -0.119 -1.191 -0.264 -0.216 0.034 RESID 274 (K): -1.511 -0.045 -0.881 -1.997 -1.484 -0.256 RESID 275 (N): -3.261 0.244 0.060 0.423 0.199 -0.522 RESID 276 (F): -1.308 -0.121 -2.309 0.402 -0.956 0.021 RESID 277 (Q): -2.382 -0.173 -1.537 0.712 -0.428 0.121 RESID 278 (P): ----- 0.662 ----- -0.810 1.286 ----- RESID 279 (R): -6.698 -0.352 0.064 0.406 0.419 -0.124 RESID 280 (I): 0.138 -0.096 -0.106 -0.007 -0.772 0.138 RESID 281 (S): 2.331 -0.109 -0.546 0.297 -0.589 0.702 RESID 282 (Y): -3.669 0.060 ----- -1.283 0.193 -0.279 RESID 283 (P): ----- 0.291 ----- 0.013 0.345 ----- RESID 284 (A): 9.081 -0.252 -0.324 -0.098 0.124 0.252 RESID 285 (K): 2.050 0.347 0.459 -0.057 -0.269 0.870 RESID 286 (L): 0.738 0.107 0.217 -0.017 -1.432 0.007 RESID 287 (S): -0.334 0.397 0.684 -0.701 1.704 0.594 RESID 288 (F): -5.422 -0.637 -1.265 0.546 -2.990 -0.072 RESID 289 (I): -0.972 -0.322 0.701 -0.452 -1.357 0.270 RESID 290 (S): 0.721 -0.096 -0.095 0.658 -1.574 0.164 RESID 291 (E): -0.292 -0.200 0.648 0.133 -2.345 0.331 RESID 292 (G): 25.884 ----- ----- 0.422 ----- 0.350 RESID 293 (E): -0.626 -0.101 -1.400 -0.572 0.840 -0.458 RESID 294 (I): 0.929 -0.522 -1.329 0.496 -0.934 -0.167 RESID 295 (K): 1.091 -0.387 -0.527 -1.631 -1.084 0.133 RESID 296 (Y): -3.403 -0.225 0.156 0.012 0.580 -0.472 RESID 297 (F): -1.746 -0.247 0.124 0.184 0.032 0.605 RESID 298 (I): -0.265 0.037 -1.167 -0.600 -0.428 -0.284 RESID 299 (D): -4.628 -0.479 -1.021 0.132 -0.955 -0.213 RESID 300 (K): -4.868 -0.082 -0.166 0.119 0.594 -0.236 RESID 301 (Q): 2.524 -0.273 -0.644 0.089 -1.062 -0.430 RESID 302 (M): 0.905 0.120 0.979 0.041 0.637 0.740 RESID 303 (L): 0.283 0.554 ----- -0.843 -0.348 -0.139 RESID 304 (R): 1.770 -0.113 0.602 0.564 0.140 1.031 RESID 305 (D): -1.072 -0.150 -0.834 -0.140 -0.198 0.341 RESID 306 (F): -0.598 -0.039 ----- -0.217 1.364 -0.392 RESID 307 (V): -6.139 0.194 -0.954 -2.031 0.678 0.005 RESID 308 (T): 1.721 -0.359 -0.748 1.389 0.785 -0.428 RESID 309 (T): -5.452 0.028 ----- -0.873 -1.308 -0.914 RESID 310 (R): 0.736 -0.032 -0.418 -0.896 -0.001 -0.661 RESID 311 (P): ----- -0.179 ----- 0.192 0.466 ----- RESID 312 (A): ----- -0.145 ----- 0.093 -0.499 ----- RESID 313 (L): -0.647 -0.050 -0.096 -0.917 0.996 -0.708 RESID 314 (K): 0.866 -0.465 -0.550 0.254 -0.942 0.903 RESID 315 (E): -3.672 -0.106 -0.395 -0.431 -0.441 0.009 RESID 316 (L): -2.929 0.049 0.417 -0.731 0.828 -0.336 RESID 317 (L): -3.169 0.191 -1.173 -1.085 1.718 -0.312 RESID 318 (K): -1.368 -0.025 -0.484 0.284 -0.456 -0.473 RESID 319 (E): 1.745 0.017 0.193 -0.364 -0.113 -0.483 RESID 320 (A): -0.296 -0.080 -0.050 -0.711 -0.039 0.526 RESID 321 (L): 0.011 0.063 -0.323 -0.741 0.889 0.093 RESID 322 (N): 3.357 0.088 ----- -0.179 0.401 0.213 RESID 323 (M): ----- ----- ----- -1.899 -0.271 ----- RESID 324 (E): 1.736 -0.208 ----- 0.970 -1.412 0.305 RESID 325 (R): ----- ----- ----- -1.067 0.478 ----- RESID 326 (N): 5.470 ----- ----- 2.723 ----- -0.356 RESID 327 (N): ----- -0.275 ----- 0.842 -0.827 ----- RESID 328 (R): 5.613 -0.097 ----- -0.386 1.011 -0.869 DATA CS_STAT_INFO N RMS: 3.907 ppm Count: 140 Average Difference: -0.051 +/- 3.921 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 172 Average Difference: 0.066 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 117 Average Difference: 0.256 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 0.763 ppm Count: 170 Average Difference: 0.167 +/- 0.746 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 162 Average Difference: 0.061 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 141 Average Difference: -0.115 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.241 0.029 RESID 157 (N): HA 5.120 5.120 5.735 -0.615 RESID 157 (N): C 175.250 175.250 174.207 1.043 RESID 157 (N): CA 52.680 52.680 50.694 1.986 RESID 157 (N): CB 40.270 40.270 41.713 -1.443 RESID 158 (L): N 120.760 120.760 123.415 -2.655 RESID 158 (L): HA 4.630 4.630 4.766 -0.136 RESID 158 (L): CA 54.780 54.780 54.031 0.749 RESID 158 (L): CB 44.390 44.390 47.096 -2.706 RESID 158 (L): H 8.760 8.760 9.063 -0.303 RESID 159 (R): HA 5.330 5.330 4.726 0.604 RESID 159 (R): C 174.330 174.330 174.556 -0.226 RESID 159 (R): CA 54.020 54.020 54.997 -0.977 RESID 159 (R): CB 33.450 33.450 31.913 1.537 RESID 160 (L): N 122.550 122.550 127.259 -4.709 RESID 160 (L): HA 5.050 5.050 4.766 0.284 RESID 160 (L): C 176.470 176.470 174.348 2.122 RESID 160 (L): CA 52.990 52.990 54.154 -1.164 RESID 160 (L): CB 43.380 43.380 44.926 -1.546 RESID 160 (L): H 9.360 9.360 8.400 0.960 RESID 161 (I): N 127.980 127.980 126.486 1.494 RESID 161 (I): HA 3.920 3.920 4.163 -0.243 RESID 161 (I): C 175.320 175.320 175.043 0.277 RESID 161 (I): CA 61.620 61.620 60.608 1.012 RESID 161 (I): CB 40.410 40.410 39.818 0.592 RESID 161 (I): H 9.240 9.240 8.474 0.766 RESID 162 (G): N 115.560 115.560 113.960 1.600 RESID 162 (G): C 174.730 174.730 174.064 0.666 RESID 162 (G): CA 44.590 44.590 45.021 -0.431 RESID 162 (G): H 8.920 8.920 8.655 0.265 RESID 163 (V): N 125.950 125.950 122.071 3.879 RESID 163 (V): HA 3.840 3.840 4.398 -0.558 RESID 163 (V): CA 60.420 60.420 58.977 1.443 RESID 163 (V): CB 30.810 30.810 32.071 -1.261 RESID 163 (V): H 8.840 8.840 7.951 0.889 RESID 164 (P): HA 4.050 4.050 4.406 -0.356 RESID 164 (P): CA 63.600 63.600 62.676 0.924 RESID 164 (P): CB 32.150 32.150 32.133 0.017 RESID 165 (E): N 123.600 123.600 120.384 3.216 RESID 165 (E): HA 4.270 4.270 4.451 -0.181 RESID 165 (E): C 176.190 176.190 176.784 -0.594 RESID 165 (E): CA 56.420 56.420 56.305 0.115 RESID 165 (E): CB 29.980 29.980 30.883 -0.903 RESID 165 (E): H 8.650 8.650 8.422 0.228 RESID 166 (S): N 117.060 117.060 117.247 -0.187 RESID 166 (S): HA 4.520 4.520 4.714 -0.194 RESID 166 (S): CA 57.080 57.080 57.252 -0.172 RESID 166 (S): CB 64.540 64.540 64.766 -0.226 RESID 166 (S): H 8.570 8.570 8.690 -0.120 RESID 167 (D): HA 4.240 4.240 4.435 -0.195 RESID 167 (D): CA 55.900 55.900 56.624 -0.724 RESID 167 (D): CB 40.350 40.350 40.747 -0.397 RESID 168 (V): N 114.670 114.670 114.464 0.206 RESID 168 (V): HA 4.110 4.110 4.250 -0.140 RESID 168 (V): C 175.330 175.330 175.070 0.260 RESID 168 (V): CA 60.990 60.990 61.444 -0.454 RESID 168 (V): CB 31.920 31.920 31.706 0.214 RESID 168 (V): H 7.670 7.670 7.424 0.246 RESID 169 (E): N 124.450 124.450 121.297 3.153 RESID 169 (E): HA 3.900 3.900 4.127 -0.227 RESID 169 (E): C 174.200 174.200 175.295 -1.095 RESID 169 (E): CA 57.700 57.700 57.632 0.068 RESID 169 (E): CB 31.530 31.530 30.464 1.066 RESID 169 (E): H 7.900 7.900 7.606 0.294 RESID 170 (N): N 121.180 121.180 122.400 -1.220 RESID 170 (N): HA 4.810 4.810 4.761 0.049 RESID 170 (N): CA 51.390 51.390 52.272 -0.882 RESID 170 (N): CB 39.120 39.120 39.752 -0.632 RESID 170 (N): H 7.230 7.230 8.015 -0.785 RESID 171 (G): CA 47.640 47.640 47.263 0.377 RESID 172 (T): N 117.710 117.710 116.449 1.261 RESID 172 (T): HA 3.940 3.940 3.913 0.027 RESID 172 (T): C 175.870 175.870 176.846 -0.976 RESID 172 (T): CA 65.440 65.440 66.564 -1.124 RESID 172 (T): CB 68.690 68.690 68.447 0.243 RESID 172 (T): H 7.810 7.810 8.134 -0.324 RESID 173 (K): N 122.140 122.140 121.888 0.252 RESID 173 (K): HA 4.090 4.090 4.041 0.049 RESID 173 (K): C 179.550 179.550 179.077 0.473 RESID 173 (K): CA 58.490 58.490 59.434 -0.944 RESID 173 (K): CB 32.340 32.340 32.117 0.223 RESID 173 (K): H 8.060 8.060 7.602 0.458 RESID 174 (L): N 121.140 121.140 119.621 1.519 RESID 174 (L): HA 3.880 3.880 3.949 -0.069 RESID 174 (L): C 178.410 178.410 179.204 -0.794 RESID 174 (L): CA 58.160 58.160 57.999 0.161 RESID 174 (L): CB 42.330 42.330 41.681 0.650 RESID 174 (L): H 8.220 8.220 8.048 0.172 RESID 175 (E): N 119.870 119.870 118.838 1.032 RESID 175 (E): HA 3.640 3.640 3.859 -0.219 RESID 175 (E): C 178.860 178.860 179.243 -0.383 RESID 175 (E): CA 60.410 60.410 59.671 0.739 RESID 175 (E): CB 28.870 28.870 29.267 -0.397 RESID 175 (E): H 8.440 8.440 7.956 0.484 RESID 176 (N): N 118.290 118.290 117.888 0.402 RESID 176 (N): HA 4.330 4.330 4.483 -0.153 RESID 176 (N): C 177.110 177.110 177.816 -0.706 RESID 176 (N): CA 55.810 55.810 55.975 -0.165 RESID 176 (N): CB 37.860 37.860 38.077 -0.217 RESID 176 (N): H 8.100 8.100 8.003 0.097 RESID 177 (T): N 119.380 119.380 118.724 0.656 RESID 177 (T): HA 3.880 3.880 4.059 -0.179 RESID 177 (T): C 175.580 175.580 176.583 -1.003 RESID 177 (T): CA 66.790 66.790 66.496 0.294 RESID 177 (T): CB 67.950 67.950 68.836 -0.886 RESID 177 (T): H 8.260 8.260 8.054 0.206 RESID 178 (L): N 121.970 121.970 121.726 0.244 RESID 178 (L): HA 3.900 3.900 3.974 -0.074 RESID 178 (L): CA 57.640 57.640 58.294 -0.653 RESID 178 (L): CB 40.560 40.560 41.712 -1.152 RESID 178 (L): H 7.850 7.850 7.716 0.134 RESID 179 (Q): N 118.290 118.290 118.590 -0.300 RESID 179 (Q): HA 3.950 3.950 3.908 0.042 RESID 179 (Q): C 178.520 178.520 178.214 0.306 RESID 179 (Q): CA 58.960 58.960 59.355 -0.395 RESID 179 (Q): CB 27.090 27.090 28.405 -1.315 RESID 179 (Q): H 7.930 7.930 7.832 0.098 RESID 180 (D): N 121.570 121.570 120.078 1.492 RESID 180 (D): HA 4.300 4.300 4.393 -0.093 RESID 180 (D): C 179.320 179.320 178.906 0.414 RESID 180 (D): CA 57.470 57.470 57.321 0.149 RESID 180 (D): CB 39.560 39.560 40.465 -0.905 RESID 180 (D): H 8.450 8.450 7.960 0.490 RESID 181 (I): N 121.280 121.280 120.521 0.759 RESID 181 (I): HA 3.340 3.340 3.603 -0.263 RESID 181 (I): C 179.000 179.000 178.130 0.870 RESID 181 (I): CA 65.760 65.760 65.293 0.466 RESID 181 (I): CB 38.060 38.060 37.836 0.224 RESID 181 (I): H 8.150 8.150 7.688 0.462 RESID 182 (I): N 122.660 122.660 119.767 2.893 RESID 182 (I): HA 3.630 3.630 3.622 0.008 RESID 182 (I): C 177.360 177.360 178.339 -0.979 RESID 182 (I): CA 66.280 66.280 65.656 0.624 RESID 182 (I): CB 37.650 37.650 37.570 0.080 RESID 182 (I): H 8.330 8.330 7.560 0.770 RESID 183 (Q): N 118.280 118.280 118.204 0.076 RESID 183 (Q): HA 3.700 3.700 3.998 -0.298 RESID 183 (Q): C 177.200 177.200 178.290 -1.090 RESID 183 (Q): CA 58.800 58.800 58.730 0.070 RESID 183 (Q): CB 28.150 28.150 28.555 -0.405 RESID 183 (Q): H 8.500 8.500 7.801 0.699 RESID 184 (E): N 116.240 116.240 118.313 -2.073 RESID 184 (E): HA 3.870 3.870 4.041 -0.171 RESID 184 (E): C 176.710 176.710 177.926 -1.216 RESID 184 (E): CA 58.080 58.080 58.765 -0.685 RESID 184 (E): CB 29.910 29.910 29.828 0.083 RESID 184 (E): H 8.040 8.040 7.882 0.158 RESID 185 (N): N 111.370 111.370 114.154 -2.784 RESID 185 (N): HA 4.450 4.450 4.644 -0.194 RESID 185 (N): C 173.760 173.760 175.510 -1.750 RESID 185 (N): CA 54.800 54.800 53.807 0.993 RESID 185 (N): CB 41.800 41.800 40.245 1.555 RESID 185 (N): H 7.110 7.110 7.594 -0.484 RESID 186 (F): N 117.200 117.200 118.797 -1.597 RESID 186 (F): HA 5.490 5.490 5.034 0.456 RESID 186 (F): CA 52.530 52.530 53.908 -1.378 RESID 186 (F): CB 38.990 38.990 37.919 1.071 RESID 186 (F): H 8.490 8.490 7.984 0.506 RESID 187 (P): HA 4.140 4.140 4.246 -0.106 RESID 187 (P): CA 65.140 65.140 65.814 -0.674 RESID 187 (P): CB 31.470 31.470 32.030 -0.560 RESID 188 (N): HA 4.430 4.430 4.445 -0.015 RESID 188 (N): CA 55.450 55.450 56.472 -1.022 RESID 188 (N): CB 37.420 37.420 37.920 -0.500 RESID 189 (L): N 121.260 121.260 120.553 0.707 RESID 189 (L): HA 4.060 4.060 3.965 0.095 RESID 189 (L): C 178.180 178.180 178.290 -0.110 RESID 189 (L): CA 56.850 56.850 57.812 -0.962 RESID 189 (L): CB 41.830 41.830 41.771 0.059 RESID 189 (L): H 7.710 7.710 7.574 0.136 RESID 190 (A): N 120.060 120.060 121.230 -1.170 RESID 190 (A): HA 4.060 4.060 4.024 0.036 RESID 190 (A): C 178.270 178.270 179.074 -0.804 RESID 190 (A): CA 53.730 53.730 54.934 -1.204 RESID 190 (A): CB 18.650 18.650 18.361 0.289 RESID 190 (A): H 7.790 7.790 7.791 -0.001 RESID 191 (R): N 115.850 115.850 118.118 -2.268 RESID 191 (R): HA 4.110 4.110 4.100 0.010 RESID 191 (R): C 177.200 177.200 178.957 -1.757 RESID 191 (R): CA 57.280 57.280 58.185 -0.906 RESID 191 (R): CB 30.360 30.360 30.206 0.154 RESID 191 (R): H 7.490 7.490 7.818 -0.328 RESID 192 (Q): N 117.100 117.100 118.122 -1.022 RESID 192 (Q): HA 4.110 4.110 4.098 0.012 RESID 192 (Q): C 175.680 175.680 176.895 -1.215 RESID 192 (Q): CA 56.530 56.530 57.396 -0.866 RESID 192 (Q): CB 29.280 29.280 29.229 0.052 RESID 192 (Q): H 7.740 7.740 7.694 0.046 RESID 193 (A): N 120.830 120.830 118.624 2.206 RESID 193 (A): HA 4.160 4.160 4.020 0.140 RESID 193 (A): CA 52.540 52.540 52.893 -0.353 RESID 193 (A): CB 19.200 19.200 17.067 2.133 RESID 193 (A): H 7.920 7.920 7.904 0.016 RESID 194 (N): HA 4.560 4.560 4.825 -0.265 RESID 194 (N): CA 53.010 53.010 53.149 -0.139 RESID 194 (N): CB 38.280 38.280 38.871 -0.591 RESID 195 (V): N 119.820 119.820 120.961 -1.141 RESID 195 (V): HA 3.890 3.890 4.282 -0.392 RESID 195 (V): C 174.930 174.930 175.176 -0.246 RESID 195 (V): CA 62.620 62.620 61.934 0.686 RESID 195 (V): CB 31.960 31.960 32.563 -0.603 RESID 195 (V): H 8.180 8.180 7.586 0.594 RESID 196 (Q): N 124.940 124.940 128.572 -3.632 RESID 196 (Q): HA 4.470 4.470 4.739 -0.269 RESID 196 (Q): C 175.260 175.260 174.564 0.696 RESID 196 (Q): CA 55.150 55.150 54.547 0.603 RESID 196 (Q): CB 30.410 30.410 30.936 -0.526 RESID 196 (Q): H 8.130 8.130 8.464 -0.334 RESID 197 (I): N 125.340 125.340 127.311 -1.971 RESID 197 (I): HA 3.940 3.940 4.221 -0.281 RESID 197 (I): C 175.050 175.050 175.963 -0.913 RESID 197 (I): CA 61.150 61.150 61.063 0.087 RESID 197 (I): CB 39.650 39.650 39.375 0.275 RESID 197 (I): H 8.900 8.900 8.914 -0.014 RESID 198 (Q): N 126.980 126.980 126.927 0.053 RESID 198 (Q): HA 4.180 4.180 4.284 -0.104 RESID 198 (Q): C 175.360 175.360 175.883 -0.523 RESID 198 (Q): CA 56.700 56.700 57.428 -0.728 RESID 198 (Q): CB 30.360 30.360 30.182 0.178 RESID 198 (Q): H 9.020 9.020 8.637 0.383 RESID 199 (E): N 116.650 116.650 114.399 2.251 RESID 199 (E): HA 4.420 4.420 4.629 -0.209 RESID 199 (E): C 172.930 172.930 173.915 -0.985 RESID 199 (E): CA 55.470 55.470 55.701 -0.231 RESID 199 (E): CB 33.650 33.650 32.716 0.934 RESID 199 (E): H 7.570 7.570 7.657 -0.087 RESID 200 (I): N 122.690 122.690 122.531 0.159 RESID 200 (I): HA 5.050 5.050 4.879 0.171 RESID 200 (I): C 172.540 172.540 174.548 -2.008 RESID 200 (I): CA 59.770 59.770 60.334 -0.564 RESID 200 (I): CB 40.760 40.760 40.648 0.112 RESID 200 (I): H 8.460 8.460 8.721 -0.261 RESID 201 (Q): N 120.700 120.700 123.884 -3.184 RESID 201 (Q): HA 4.550 4.550 4.736 -0.186 RESID 201 (Q): C 174.830 174.830 173.377 1.453 RESID 201 (Q): CA 54.680 54.680 54.182 0.498 RESID 201 (Q): CB 32.480 32.480 32.489 -0.009 RESID 201 (Q): H 8.240 8.240 8.468 -0.228 RESID 202 (R): N 121.290 121.290 122.535 -1.245 RESID 202 (R): HA 4.890 4.890 4.775 0.115 RESID 202 (R): C 175.650 175.650 175.899 -0.249 RESID 202 (R): CA 55.380 55.380 55.757 -0.377 RESID 202 (R): CB 30.700 30.700 31.613 -0.913 RESID 202 (R): H 8.790 8.790 8.703 0.087 RESID 203 (T): N 115.260 115.260 119.837 -4.577 RESID 203 (T): HA 4.560 4.560 5.005 -0.445 RESID 203 (T): CA 56.920 56.920 58.358 -1.438 RESID 203 (T): CB 71.090 71.090 70.786 0.304 RESID 203 (T): H 8.110 8.110 8.494 -0.384 RESID 204 (P): HA 4.820 4.820 4.733 0.087 RESID 204 (P): CA 62.930 62.930 62.631 0.299 RESID 204 (P): CB 34.070 34.070 32.681 1.389 RESID 205 (Q): HA 3.870 3.870 3.935 -0.065 RESID 205 (Q): CA 58.040 58.040 59.311 -1.271 RESID 205 (Q): CB 28.940 28.940 28.331 0.609 RESID 206 (R): N 117.790 117.790 119.026 -1.236 RESID 206 (R): HA 4.310 4.310 4.189 0.121 RESID 206 (R): CA 55.110 55.110 56.077 -0.967 RESID 206 (R): CB 31.260 31.260 30.494 0.766 RESID 206 (R): H 7.640 7.640 8.337 -0.697 RESID 207 (Y): HA 4.290 4.290 4.617 -0.327 RESID 207 (Y): CA 57.400 57.400 56.829 0.571 RESID 207 (Y): CB 38.950 38.950 39.475 -0.525 RESID 210 (R): CA 58.800 58.800 58.465 0.335 RESID 210 (R): CB 29.770 29.770 29.817 -0.046 RESID 211 (R): CA 55.850 55.850 57.616 -1.766 RESID 211 (R): CB 30.960 30.960 29.016 1.944 RESID 212 (A): HA 4.180 4.180 4.553 -0.373 RESID 212 (A): CA 53.280 53.280 52.866 0.414 RESID 212 (A): CB 19.420 19.420 20.307 -0.887 RESID 213 (T): N 110.780 110.780 113.020 -2.240 RESID 213 (T): HA 4.590 4.590 4.841 -0.251 RESID 213 (T): CA 58.410 58.410 58.965 -0.555 RESID 213 (T): CB 69.580 69.580 69.554 0.026 RESID 213 (T): H 7.390 7.390 7.862 -0.472 RESID 214 (P): HA 4.430 4.430 4.392 0.038 RESID 214 (P): CA 62.370 62.370 62.829 -0.459 RESID 214 (P): CB 32.860 32.860 32.333 0.527 RESID 215 (R): N 123.370 123.370 123.338 0.032 RESID 215 (R): HA 4.070 4.070 4.138 -0.068 RESID 215 (R): C 178.150 178.150 176.124 2.026 RESID 215 (R): CA 56.830 56.830 56.993 -0.163 RESID 215 (R): CB 31.130 31.130 31.087 0.043 RESID 215 (R): H 9.080 9.080 8.354 0.726 RESID 216 (H): N 122.770 122.770 117.499 5.271 RESID 216 (H): HA 4.680 4.680 4.755 -0.075 RESID 216 (H): CA 55.150 55.150 55.037 0.113 RESID 216 (H): CB 32.350 32.350 32.725 -0.376 RESID 216 (H): H 8.970 8.970 7.857 1.113 RESID 217 (I): N 119.380 119.380 120.298 -0.918 RESID 217 (I): HA 4.560 4.560 4.558 0.002 RESID 217 (I): CA 59.680 59.680 60.847 -1.167 RESID 217 (I): CB 41.330 41.330 39.697 1.633 RESID 217 (I): H 8.240 8.240 8.289 -0.049 RESID 218 (I): N 124.610 124.610 127.068 -2.458 RESID 218 (I): HA 4.890 4.890 4.813 0.077 RESID 218 (I): C 175.090 175.090 174.949 0.141 RESID 218 (I): CA 58.820 58.820 58.642 0.178 RESID 218 (I): CB 39.100 39.100 38.406 0.695 RESID 218 (I): H 8.990 8.990 8.565 0.425 RESID 219 (V): N 125.660 125.660 127.093 -1.433 RESID 219 (V): HA 4.370 4.370 4.300 0.070 RESID 219 (V): C 173.230 173.230 174.706 -1.476 RESID 219 (V): CA 60.060 60.060 60.550 -0.489 RESID 219 (V): CB 34.560 34.560 32.610 1.950 RESID 219 (V): H 8.790 8.790 8.537 0.253 RESID 220 (R): N 126.240 126.240 126.676 -0.436 RESID 220 (R): HA 4.670 4.670 4.884 -0.214 RESID 220 (R): C 175.790 175.790 175.292 0.498 RESID 220 (R): CA 54.390 54.390 54.663 -0.273 RESID 220 (R): CB 32.380 32.380 31.685 0.695 RESID 220 (R): H 8.640 8.640 8.457 0.183 RESID 221 (F): N 126.560 126.560 124.516 2.044 RESID 221 (F): HA 4.790 4.790 4.699 0.091 RESID 221 (F): C 175.590 175.590 176.492 -0.902 RESID 221 (F): CA 58.290 58.290 58.222 0.068 RESID 221 (F): CB 40.760 40.760 40.692 0.068 RESID 221 (F): H 9.250 9.250 8.497 0.753 RESID 222 (T): N 114.780 114.780 116.146 -1.366 RESID 222 (T): HA 3.900 3.900 4.168 -0.268 RESID 222 (T): C 174.910 174.910 175.166 -0.256 RESID 222 (T): CA 65.610 65.610 65.693 -0.083 RESID 222 (T): CB 68.390 68.390 69.191 -0.801 RESID 222 (T): H 8.290 8.290 8.456 -0.166 RESID 223 (K): N 118.710 118.710 121.611 -2.901 RESID 223 (K): HA 4.740 4.740 4.692 0.048 RESID 223 (K): CA 54.130 54.130 54.540 -0.410 RESID 223 (K): CB 33.910 33.910 33.320 0.590 RESID 223 (K): H 7.900 7.900 8.097 -0.197 RESID 224 (V): HA 3.800 3.800 3.615 0.185 RESID 224 (V): CA 65.400 65.400 66.328 -0.928 RESID 224 (V): CB 31.490 31.490 31.622 -0.133 RESID 225 (E): N 120.080 120.080 120.372 -0.292 RESID 225 (E): HA 4.060 4.060 3.959 0.101 RESID 225 (E): C 178.150 178.150 178.589 -0.439 RESID 225 (E): CA 58.950 58.950 59.595 -0.645 RESID 225 (E): CB 28.640 28.640 29.337 -0.697 RESID 225 (E): H 9.190 9.190 8.521 0.669 RESID 226 (M): N 118.130 118.130 119.220 -1.090 RESID 226 (M): HA 3.900 3.900 4.008 -0.108 RESID 226 (M): C 176.870 176.870 177.696 -0.826 RESID 226 (M): CA 57.190 57.190 58.516 -1.326 RESID 226 (M): CB 31.280 31.280 32.245 -0.965 RESID 226 (M): H 7.470 7.470 7.355 0.115 RESID 227 (K): N 119.370 119.370 119.055 0.315 RESID 227 (K): HA 3.390 3.390 3.337 0.053 RESID 227 (K): C 177.370 177.370 178.328 -0.958 RESID 227 (K): CA 59.480 59.480 59.531 -0.051 RESID 227 (K): CB 31.260 31.260 32.060 -0.800 RESID 227 (K): H 6.980 6.980 7.518 -0.538 RESID 228 (E): N 116.640 116.640 118.991 -2.351 RESID 228 (E): HA 3.810 3.810 3.915 -0.105 RESID 228 (E): C 179.260 179.260 178.673 0.587 RESID 228 (E): CA 58.960 58.960 59.481 -0.521 RESID 228 (E): CB 28.920 28.920 29.567 -0.647 RESID 228 (E): H 7.660 7.660 7.770 -0.110 RESID 229 (K): N 118.920 118.920 119.579 -0.659 RESID 229 (K): HA 3.740 3.740 3.888 -0.148 RESID 229 (K): C 179.450 179.450 178.456 0.994 RESID 229 (K): CA 59.730 59.730 58.993 0.737 RESID 229 (K): CB 32.560 32.560 31.890 0.671 RESID 229 (K): H 7.930 7.930 7.677 0.253 RESID 230 (M): N 119.030 119.030 119.421 -0.391 RESID 230 (M): HA 3.480 3.480 3.708 -0.228 RESID 230 (M): C 176.880 176.880 177.929 -1.049 RESID 230 (M): CA 58.520 58.520 58.956 -0.436 RESID 230 (M): CB 31.590 31.590 32.290 -0.700 RESID 230 (M): H 7.740 7.740 7.436 0.304 RESID 231 (L): N 118.880 118.880 119.283 -0.403 RESID 231 (L): HA 3.760 3.760 3.750 0.010 RESID 231 (L): C 179.130 179.130 178.761 0.369 RESID 231 (L): CA 57.710 57.710 57.973 -0.263 RESID 231 (L): CB 41.520 41.520 41.398 0.122 RESID 231 (L): H 7.840 7.840 7.677 0.163 RESID 232 (R): N 119.170 119.170 118.431 0.739 RESID 232 (R): HA 3.770 3.770 3.835 -0.065 RESID 232 (R): C 178.200 178.200 178.372 -0.172 RESID 232 (R): CA 59.360 59.360 59.570 -0.210 RESID 232 (R): CB 29.720 29.720 29.819 -0.099 RESID 232 (R): H 8.080 8.080 7.887 0.193 RESID 233 (A): N 121.390 121.390 121.206 0.184 RESID 233 (A): HA 3.890 3.890 3.937 -0.047 RESID 233 (A): C 180.430 180.430 179.321 1.109 RESID 233 (A): CA 54.560 54.560 54.723 -0.163 RESID 233 (A): CB 16.910 16.910 17.507 -0.597 RESID 233 (A): H 7.580 7.580 7.650 -0.070 RESID 234 (A): N 120.730 120.730 121.644 -0.914 RESID 234 (A): HA 3.950 3.950 4.263 -0.313 RESID 234 (A): C 179.950 179.950 179.104 0.846 RESID 234 (A): CA 55.420 55.420 55.178 0.242 RESID 234 (A): CB 18.890 18.890 18.299 0.591 RESID 234 (A): H 8.000 8.000 7.597 0.403 RESID 235 (R): N 120.080 120.080 118.859 1.221 RESID 235 (R): HA 3.970 3.970 3.952 0.018 RESID 235 (R): C 178.900 178.900 178.849 0.051 RESID 235 (R): CA 59.090 59.090 59.370 -0.280 RESID 235 (R): CB 29.500 29.500 30.211 -0.711 RESID 235 (R): H 8.140 8.140 7.943 0.197 RESID 236 (E): N 118.410 118.410 118.261 0.149 RESID 236 (E): HA 3.910 3.910 4.059 -0.149 RESID 236 (E): C 178.010 178.010 178.744 -0.734 RESID 236 (E): CA 58.490 58.490 58.668 -0.178 RESID 236 (E): CB 29.440 29.440 29.591 -0.151 RESID 236 (E): H 8.040 8.040 7.789 0.251 RESID 237 (K): N 118.720 118.720 118.278 0.442 RESID 237 (K): HA 4.200 4.200 4.094 0.106 RESID 237 (K): C 178.260 178.260 177.972 0.288 RESID 237 (K): CA 57.780 57.780 57.780 0.000 RESID 237 (K): CB 33.480 33.480 33.160 0.320 RESID 237 (K): H 7.820 7.820 7.929 -0.109 RESID 238 (G): N 107.260 107.260 106.621 0.639 RESID 238 (G): C 172.950 172.950 173.667 -0.717 RESID 238 (G): CA 46.010 46.010 45.241 0.769 RESID 238 (G): H 8.000 8.000 8.218 -0.218 RESID 239 (R): N 121.760 121.760 120.374 1.386 RESID 239 (R): HA 4.320 4.320 4.516 -0.196 RESID 239 (R): C 173.520 173.520 173.488 0.032 RESID 239 (R): CA 55.630 55.630 55.503 0.127 RESID 239 (R): CB 31.420 31.420 32.532 -1.112 RESID 239 (R): H 7.410 7.410 7.783 -0.373 RESID 240 (V): N 126.490 126.490 127.134 -0.644 RESID 240 (V): HA 4.130 4.130 4.600 -0.470 RESID 240 (V): C 175.120 175.120 174.556 0.564 RESID 240 (V): CA 60.780 60.780 61.001 -0.221 RESID 240 (V): CB 33.570 33.570 34.097 -0.527 RESID 240 (V): H 8.800 8.800 8.818 -0.018 RESID 241 (T): N 115.050 115.050 117.742 -2.692 RESID 241 (T): HA 5.040 5.040 5.098 -0.058 RESID 241 (T): C 173.640 173.640 173.232 0.408 RESID 241 (T): CA 59.290 59.290 59.593 -0.302 RESID 241 (T): CB 72.630 72.630 71.643 0.987 RESID 241 (T): H 8.880 8.880 8.486 0.394 RESID 242 (L): N 118.610 118.610 124.110 -5.500 RESID 242 (L): HA 4.500 4.500 4.661 -0.161 RESID 242 (L): CA 53.800 53.800 53.712 0.088 RESID 242 (L): CB 43.920 43.920 44.016 -0.096 RESID 242 (L): H 8.760 8.760 8.798 -0.038 RESID 243 (K): HA 3.740 3.740 3.880 -0.140 RESID 243 (K): CA 55.990 55.990 57.219 -1.229 RESID 243 (K): CB 29.030 29.030 31.113 -2.083 RESID 243 (K): H 11.730 11.730 9.310 2.420 RESID 244 (G): N 128.890 128.890 103.483 25.407 RESID 244 (G): C 173.220 173.220 173.764 -0.544 RESID 244 (G): CA 45.100 45.100 45.142 -0.042 RESID 244 (G): H 9.020 9.020 8.444 0.576 RESID 245 (K): N 123.000 123.000 121.827 1.173 RESID 245 (K): HA 4.700 4.700 4.816 -0.116 RESID 245 (K): CA 52.710 52.710 53.127 -0.417 RESID 245 (K): CB 32.510 32.510 33.476 -0.966 RESID 245 (K): H 7.670 7.670 7.642 0.028 RESID 246 (P): HA 4.540 4.540 4.473 0.067 RESID 246 (P): CA 63.570 63.570 62.794 0.777 RESID 246 (P): CB 32.180 32.180 31.936 0.244 RESID 247 (I): N 119.200 119.200 118.057 1.143 RESID 247 (I): HA 4.580 4.580 4.601 -0.021 RESID 247 (I): C 173.710 173.710 174.086 -0.376 RESID 247 (I): CA 59.500 59.500 59.142 0.358 RESID 247 (I): CB 41.630 41.630 41.635 -0.005 RESID 247 (I): H 8.420 8.420 8.256 0.164 RESID 248 (R): N 117.120 117.120 118.975 -1.855 RESID 248 (R): HA 4.690 4.690 4.830 -0.140 RESID 248 (R): C 173.680 173.680 174.529 -0.849 RESID 248 (R): CA 54.840 54.840 54.748 0.092 RESID 248 (R): CB 34.000 34.000 33.505 0.495 RESID 248 (R): H 8.410 8.410 8.243 0.167 RESID 249 (L): N 125.160 125.160 124.474 0.686 RESID 249 (L): HA 5.240 5.240 5.301 -0.061 RESID 249 (L): C 175.560 175.560 176.952 -1.392 RESID 249 (L): CA 53.990 53.990 53.839 0.151 RESID 249 (L): CB 44.060 44.060 44.354 -0.294 RESID 249 (L): H 8.660 8.660 8.595 0.065 RESID 250 (T): N 116.470 116.470 116.078 0.392 RESID 250 (T): HA 4.580 4.580 4.698 -0.118 RESID 250 (T): C 171.980 171.980 172.770 -0.790 RESID 250 (T): CA 59.370 59.370 60.744 -1.374 RESID 250 (T): CB 70.790 70.790 71.285 -0.495 RESID 250 (T): H 8.860 8.860 8.492 0.368 RESID 251 (V): N 117.290 117.290 115.494 1.796 RESID 251 (V): HA 4.550 4.550 4.321 0.229 RESID 251 (V): C 174.770 174.770 175.227 -0.457 RESID 251 (V): CA 60.910 60.910 60.276 0.634 RESID 251 (V): CB 33.870 33.870 33.642 0.228 RESID 251 (V): H 8.070 8.070 8.062 0.008 RESID 252 (D): HA 4.300 4.300 4.539 -0.239 RESID 252 (D): CA 55.800 55.800 53.218 2.582 RESID 252 (D): CB 42.700 42.700 41.520 1.180 RESID 254 (S): HA 4.280 4.280 4.385 -0.105 RESID 254 (S): CA 57.590 57.590 58.351 -0.761 RESID 254 (S): CB 63.810 63.810 64.846 -1.036 RESID 255 (A): HA 4.000 4.000 4.063 -0.063 RESID 255 (A): CA 55.220 55.220 54.636 0.584 RESID 255 (A): CB 18.000 18.000 18.613 -0.613 RESID 256 (E): N 118.420 118.420 118.819 -0.399 RESID 256 (E): HA 3.960 3.960 3.979 -0.019 RESID 256 (E): C 179.050 179.050 178.468 0.582 RESID 256 (E): CA 59.690 59.690 59.525 0.165 RESID 256 (E): CB 28.920 28.920 29.136 -0.216 RESID 256 (E): H 8.770 8.770 8.333 0.437 RESID 257 (T): N 119.340 119.340 116.208 3.132 RESID 257 (T): HA 3.900 3.900 3.999 -0.099 RESID 257 (T): C 175.990 175.990 176.809 -0.819 RESID 257 (T): CA 65.720 65.720 66.549 -0.829 RESID 257 (T): CB 67.970 67.970 68.460 -0.490 RESID 257 (T): H 7.980 7.980 7.562 0.418 RESID 258 (L): N 122.650 122.650 121.582 1.068 RESID 258 (L): HA 3.790 3.790 3.895 -0.105 RESID 258 (L): CA 58.310 58.310 58.115 0.195 RESID 258 (L): CB 41.480 41.480 41.534 -0.054 RESID 258 (L): H 8.270 8.270 7.337 0.933 RESID 259 (Q): N 119.290 119.290 118.749 0.541 RESID 259 (Q): HA 3.920 3.920 3.929 -0.009 RESID 259 (Q): C 177.610 177.610 178.108 -0.498 RESID 259 (Q): CA 58.590 58.590 58.758 -0.168 RESID 259 (Q): CB 27.590 27.590 28.203 -0.613 RESID 259 (Q): H 8.080 8.080 7.913 0.167 RESID 260 (A): N 122.190 122.190 122.185 0.005 RESID 260 (A): HA 3.960 3.960 4.026 -0.066 RESID 260 (A): C 180.380 180.380 179.964 0.416 RESID 260 (A): CA 54.920 54.920 55.174 -0.254 RESID 260 (A): CB 18.150 18.150 18.264 -0.114 RESID 260 (A): H 7.850 7.850 7.820 0.030 RESID 261 (R): N 116.960 116.960 117.895 -0.935 RESID 261 (R): HA 3.840 3.840 4.075 -0.235 RESID 261 (R): C 179.040 179.040 178.507 0.533 RESID 261 (R): CA 60.420 60.420 59.337 1.083 RESID 261 (R): CB 29.720 29.720 30.188 -0.468 RESID 261 (R): H 8.160 8.160 7.921 0.239 RESID 262 (R): N 120.630 120.630 116.897 3.733 RESID 262 (R): HA 3.950 3.950 4.105 -0.155 RESID 262 (R): C 179.880 179.880 179.367 0.513 RESID 262 (R): CA 59.210 59.210 58.818 0.392 RESID 262 (R): CB 29.950 29.950 30.218 -0.268 RESID 262 (R): H 7.950 7.950 7.857 0.093 RESID 263 (E): N 119.350 119.350 121.576 -2.226 RESID 263 (E): HA 3.920 3.920 4.055 -0.135 RESID 263 (E): C 178.200 178.200 177.868 0.332 RESID 263 (E): CA 58.360 58.360 58.859 -0.499 RESID 263 (E): CB 29.510 29.510 29.234 0.276 RESID 263 (E): H 8.030 8.030 7.821 0.209 RESID 264 (W): N 115.540 115.540 118.591 -3.051 RESID 264 (W): HA 4.890 4.890 4.718 0.172 RESID 264 (W): C 177.050 177.050 177.832 -0.782 RESID 264 (W): CA 57.260 57.260 57.633 -0.373 RESID 264 (W): CB 31.870 31.870 29.445 2.425 RESID 264 (W): H 7.450 7.450 7.905 -0.455 RESID 265 (G): N 107.210 107.210 108.461 -1.251 RESID 265 (G): C 172.760 172.760 173.353 -0.593 RESID 265 (G): CA 49.140 49.140 48.092 1.048 RESID 265 (G): H 7.900 7.900 7.961 -0.061 RESID 266 (P): HA 4.260 4.260 4.220 0.040 RESID 266 (P): CA 65.730 65.730 65.890 -0.160 RESID 266 (P): CB 32.060 32.060 31.544 0.516 RESID 267 (I): N 117.340 117.340 117.177 0.163 RESID 267 (I): HA 3.380 3.380 3.677 -0.297 RESID 267 (I): C 176.360 176.360 177.959 -1.599 RESID 267 (I): CA 65.110 65.110 65.197 -0.087 RESID 267 (I): CB 38.850 38.850 37.813 1.037 RESID 267 (I): H 7.610 7.610 7.770 -0.160 RESID 268 (F): N 120.580 120.580 120.085 0.495 RESID 268 (F): HA 3.420 3.420 3.956 -0.536 RESID 268 (F): C 176.540 176.540 177.204 -0.664 RESID 268 (F): CA 62.420 62.420 62.718 -0.298 RESID 268 (F): CB 39.860 39.860 39.197 0.663 RESID 268 (F): H 8.980 8.980 8.288 0.692 RESID 269 (N): N 115.760 115.760 118.502 -2.742 RESID 269 (N): HA 4.300 4.300 4.420 -0.120 RESID 269 (N): C 177.910 177.910 177.734 0.176 RESID 269 (N): CA 56.450 56.450 57.064 -0.614 RESID 269 (N): CB 37.830 37.830 38.562 -0.732 RESID 269 (N): H 8.610 8.610 8.077 0.533 RESID 270 (I): N 121.250 121.250 121.095 0.155 RESID 270 (I): HA 3.700 3.700 3.592 0.108 RESID 270 (I): C 177.420 177.420 177.807 -0.387 RESID 270 (I): CA 64.800 64.800 65.586 -0.786 RESID 270 (I): CB 38.770 38.770 37.726 1.044 RESID 270 (I): H 7.270 7.270 7.752 -0.482 RESID 271 (L): N 116.960 116.960 119.597 -2.637 RESID 271 (L): HA 3.600 3.600 3.446 0.154 RESID 271 (L): C 178.810 178.810 178.751 0.059 RESID 271 (L): CA 57.030 57.030 58.036 -1.006 RESID 271 (L): CB 41.110 41.110 41.010 0.100 RESID 271 (L): H 7.720 7.720 7.714 0.006 RESID 272 (K): N 120.260 120.260 119.716 0.544 RESID 272 (K): HA 3.730 3.730 3.803 -0.073 RESID 272 (K): C 180.550 180.550 179.289 1.261 RESID 272 (K): CA 58.460 58.460 59.321 -0.861 RESID 272 (K): CB 32.090 32.090 31.724 0.366 RESID 272 (K): H 8.610 8.610 7.635 0.975 RESID 273 (E): N 120.800 120.800 119.021 1.779 RESID 273 (E): HA 3.980 3.980 4.115 -0.135 RESID 273 (E): C 177.290 177.290 178.543 -1.253 RESID 273 (E): CA 58.640 58.640 58.954 -0.314 RESID 273 (E): CB 29.340 29.340 29.539 -0.199 RESID 273 (E): H 7.810 7.810 7.796 0.014 RESID 274 (K): N 114.830 114.830 116.377 -1.547 RESID 274 (K): HA 4.330 4.330 4.401 -0.071 RESID 274 (K): C 174.790 174.790 175.729 -0.939 RESID 274 (K): CA 53.880 53.880 55.556 -1.675 RESID 274 (K): CB 30.630 30.630 31.912 -1.282 RESID 274 (K): H 7.330 7.330 7.580 -0.250 RESID 275 (N): N 111.200 111.200 114.944 -3.744 RESID 275 (N): HA 4.670 4.670 4.429 0.241 RESID 275 (N): C 175.200 175.200 174.964 0.236 RESID 275 (N): CA 54.950 54.950 54.481 0.469 RESID 275 (N): CB 36.180 36.180 35.999 0.181 RESID 275 (N): H 7.540 7.540 8.046 -0.506 RESID 276 (F): N 114.500 114.500 115.845 -1.345 RESID 276 (F): HA 4.380 4.380 4.503 -0.123 RESID 276 (F): C 173.570 173.570 175.581 -2.011 RESID 276 (F): CA 59.210 59.210 58.344 0.866 RESID 276 (F): CB 39.000 39.000 40.221 -1.220 RESID 276 (F): H 8.180 8.180 8.292 -0.112 RESID 277 (Q): N 112.830 112.830 114.164 -1.334 RESID 277 (Q): HA 3.840 3.840 4.023 -0.183 RESID 277 (Q): C 171.830 171.830 173.459 -1.629 RESID 277 (Q): CA 55.610 55.610 55.498 0.112 RESID 277 (Q): CB 26.720 26.720 26.521 0.199 RESID 277 (Q): H 8.530 8.530 8.447 0.083 RESID 278 (P): HA 5.360 5.360 4.798 0.562 RESID 278 (P): CA 61.730 61.730 62.657 -0.927 RESID 278 (P): CB 33.230 33.230 32.237 0.993 RESID 279 (R): N 118.070 118.070 123.083 -5.013 RESID 279 (R): HA 4.640 4.640 5.043 -0.403 RESID 279 (R): C 174.520 174.520 174.935 -0.415 RESID 279 (R): CA 55.320 55.320 55.090 0.230 RESID 279 (R): CB 34.640 34.640 35.050 -0.410 RESID 279 (R): H 8.750 8.750 8.723 0.027 RESID 280 (I): N 123.850 123.850 122.372 1.478 RESID 280 (I): HA 4.950 4.950 5.073 -0.123 RESID 280 (I): C 175.550 175.550 176.242 -0.692 RESID 280 (I): CA 58.940 58.940 58.922 0.018 RESID 280 (I): CB 38.190 38.190 39.350 -1.160 RESID 280 (I): H 8.650 8.650 8.495 0.155 RESID 281 (S): N 122.920 122.920 121.135 1.785 RESID 281 (S): HA 4.720 4.720 4.820 -0.100 RESID 281 (S): C 172.570 172.570 173.094 -0.524 RESID 281 (S): CA 56.560 56.560 56.986 -0.426 RESID 281 (S): CB 65.420 65.420 66.272 -0.852 RESID 281 (S): H 9.020 9.020 8.490 0.530 RESID 282 (Y): N 122.550 122.550 123.536 -0.986 RESID 282 (Y): HA 4.400 4.400 4.377 0.023 RESID 282 (Y): CA 56.580 56.580 57.617 -1.037 RESID 282 (Y): CB 38.910 38.910 38.964 -0.054 RESID 282 (Y): H 8.570 8.570 8.786 -0.216 RESID 283 (P): HA 3.340 3.340 3.060 0.280 RESID 283 (P): CA 64.280 64.280 63.807 0.473 RESID 283 (P): CB 32.320 32.320 31.642 0.678 RESID 284 (A): N 124.960 124.960 118.182 6.778 RESID 284 (A): HA 4.180 4.180 4.364 -0.184 RESID 284 (A): C 175.250 175.250 175.480 -0.230 RESID 284 (A): CA 51.420 51.420 51.448 -0.028 RESID 284 (A): CB 19.180 19.180 18.932 0.248 RESID 284 (A): H 8.100 8.100 7.799 0.301 RESID 285 (K): N 121.790 121.790 119.498 2.292 RESID 285 (K): HA 4.690 4.690 4.271 0.419 RESID 285 (K): C 175.310 175.310 174.818 0.492 RESID 285 (K): CA 55.780 55.780 55.902 -0.122 RESID 285 (K): CB 34.010 34.010 34.221 -0.211 RESID 285 (K): H 8.730 8.730 7.813 0.917 RESID 286 (L): N 126.910 126.910 125.479 1.431 RESID 286 (L): HA 4.580 4.580 4.484 0.096 RESID 286 (L): C 174.700 174.700 174.451 0.249 RESID 286 (L): CA 53.480 53.480 53.434 0.045 RESID 286 (L): CB 42.570 42.570 44.408 -1.838 RESID 286 (L): H 8.050 8.050 7.996 0.054 RESID 287 (S): N 120.460 120.460 120.307 0.153 RESID 287 (S): HA 5.560 5.560 5.105 0.455 RESID 287 (S): C 173.680 173.680 172.899 0.781 RESID 287 (S): CA 55.410 55.410 56.221 -0.811 RESID 287 (S): CB 67.210 67.210 65.369 1.841 RESID 287 (S): H 9.060 9.060 8.417 0.643 RESID 288 (F): N 111.780 111.780 117.054 -5.274 RESID 288 (F): HA 4.530 4.530 5.174 -0.644 RESID 288 (F): C 171.680 171.680 172.879 -1.199 RESID 288 (F): CA 56.800 56.800 56.401 0.399 RESID 288 (F): CB 38.220 38.220 41.178 -2.958 RESID 288 (F): H 7.750 7.750 7.815 -0.065 RESID 289 (I): N 119.320 119.320 121.118 -1.798 RESID 289 (I): HA 4.360 4.360 4.741 -0.381 RESID 289 (I): C 175.550 175.550 174.856 0.694 RESID 289 (I): CA 60.320 60.320 60.686 -0.366 RESID 289 (I): CB 38.140 38.140 39.546 -1.406 RESID 289 (I): H 8.550 8.550 8.151 0.399 RESID 290 (S): N 121.440 121.440 120.844 0.596 RESID 290 (S): HA 4.760 4.760 4.812 -0.052 RESID 290 (S): C 174.610 174.610 174.868 -0.258 RESID 290 (S): CA 57.140 57.140 56.508 0.632 RESID 290 (S): CB 64.890 64.890 66.723 -1.833 RESID 290 (S): H 8.730 8.730 8.664 0.066 RESID 291 (E): N 126.070 126.070 124.061 2.009 RESID 291 (E): HA 3.790 3.790 3.963 -0.173 RESID 291 (E): C 176.830 176.830 176.330 0.500 RESID 291 (E): CA 57.190 57.190 56.860 0.330 RESID 291 (E): CB 26.810 26.810 29.044 -2.234 RESID 291 (E): H 9.370 9.370 9.190 0.180 RESID 292 (G): N 128.350 128.350 103.229 25.121 RESID 292 (G): CA 45.340 45.340 44.937 0.403 RESID 292 (G): H 8.380 8.380 8.055 0.325 RESID 293 (E): N 119.970 119.970 120.572 -0.602 RESID 293 (E): HA 4.580 4.580 4.681 -0.101 RESID 293 (E): C 173.900 173.900 175.311 -1.411 RESID 293 (E): CA 53.980 53.980 54.596 -0.616 RESID 293 (E): CB 33.360 33.360 32.515 0.845 RESID 293 (E): H 7.670 7.670 8.147 -0.477 RESID 294 (I): N 122.950 122.950 122.002 0.948 RESID 294 (I): HA 3.830 3.830 4.362 -0.532 RESID 294 (I): C 174.750 174.750 176.033 -1.283 RESID 294 (I): CA 61.490 61.490 61.096 0.394 RESID 294 (I): CB 37.700 37.700 38.824 -1.124 RESID 294 (I): H 8.330 8.330 8.452 -0.122 RESID 295 (K): N 127.810 127.810 126.350 1.460 RESID 295 (K): HA 4.090 4.090 4.439 -0.349 RESID 295 (K): C 173.440 173.440 173.917 -0.477 RESID 295 (K): CA 52.560 52.560 53.256 -0.696 RESID 295 (K): CB 34.220 34.220 34.506 -0.286 RESID 295 (K): H 8.050 8.050 7.988 0.062 RESID 296 (Y): N 116.060 116.060 120.574 -4.514 RESID 296 (Y): HA 4.570 4.570 4.695 -0.125 RESID 296 (Y): C 175.320 175.320 175.152 0.168 RESID 296 (Y): CA 56.590 56.590 56.883 -0.293 RESID 296 (Y): CB 41.950 41.950 41.339 0.611 RESID 296 (Y): H 7.500 7.500 7.967 -0.467 RESID 297 (F): N 117.800 117.800 119.934 -2.134 RESID 297 (F): HA 4.600 4.600 4.859 -0.259 RESID 297 (F): C 175.140 175.140 174.937 0.203 RESID 297 (F): CA 57.200 57.200 56.993 0.207 RESID 297 (F): CB 41.890 41.890 41.862 0.028 RESID 297 (F): H 9.210 9.210 8.575 0.635 RESID 298 (I): N 120.690 120.690 120.742 -0.052 RESID 298 (I): HA 4.230 4.230 4.181 0.049 RESID 298 (I): C 174.580 174.580 175.611 -1.031 RESID 298 (I): CA 62.530 62.530 63.167 -0.637 RESID 298 (I): CB 38.650 38.650 39.129 -0.479 RESID 298 (I): H 8.070 8.070 8.303 -0.233 RESID 299 (D): N 114.350 114.350 119.056 -4.706 RESID 299 (D): HA 4.580 4.580 5.068 -0.488 RESID 299 (D): C 175.880 175.880 176.962 -1.082 RESID 299 (D): CA 52.640 52.640 52.615 0.024 RESID 299 (D): CB 42.550 42.550 43.647 -1.097 RESID 299 (D): H 7.600 7.600 7.906 -0.306 RESID 300 (K): N 118.010 118.010 122.881 -4.871 RESID 300 (K): HA 3.800 3.800 3.983 -0.183 RESID 300 (K): C 178.380 178.380 178.640 -0.260 RESID 300 (K): CA 60.200 60.200 59.904 0.296 RESID 300 (K): CB 32.770 32.770 32.334 0.437 RESID 300 (K): H 8.440 8.440 8.786 -0.346 RESID 301 (Q): N 121.140 121.140 117.954 3.186 RESID 301 (Q): HA 3.750 3.750 4.035 -0.285 RESID 301 (Q): C 177.530 177.530 178.282 -0.752 RESID 301 (Q): CA 59.010 59.010 58.983 0.027 RESID 301 (Q): CB 27.190 27.190 28.309 -1.119 RESID 301 (Q): H 8.310 8.310 7.896 0.414 RESID 302 (M): N 118.760 118.760 118.598 0.162 RESID 302 (M): HA 4.360 4.360 4.266 0.094 RESID 302 (M): C 179.810 179.810 178.545 1.265 RESID 302 (M): CA 59.070 59.070 59.139 -0.069 RESID 302 (M): CB 33.320 33.320 32.713 0.607 RESID 302 (M): H 8.570 8.570 7.762 0.808 RESID 303 (L): N 120.450 120.450 120.015 0.435 RESID 303 (L): HA 4.020 4.020 3.448 0.572 RESID 303 (L): CA 57.170 57.170 57.854 -0.684 RESID 303 (L): CB 41.060 41.060 41.266 -0.206 RESID 303 (L): H 7.450 7.450 7.347 0.103 RESID 304 (R): N 121.480 121.480 119.565 1.915 RESID 304 (R): HA 3.770 3.770 3.884 -0.114 RESID 304 (R): C 178.660 178.660 178.210 0.450 RESID 304 (R): CA 60.550 60.550 59.940 0.610 RESID 304 (R): CB 30.120 30.120 29.831 0.289 RESID 304 (R): H 8.800 8.800 7.773 1.027 RESID 305 (D): N 118.130 118.130 118.871 -0.741 RESID 305 (D): HA 4.280 4.280 4.385 -0.105 RESID 305 (D): C 178.250 178.250 178.018 0.232 RESID 305 (D): CA 57.360 57.360 57.151 0.209 RESID 305 (D): CB 40.250 40.250 40.448 -0.198 RESID 305 (D): H 8.250 8.250 7.880 0.370 RESID 306 (F): N 121.250 121.250 119.353 1.897 RESID 306 (F): HA 4.330 4.330 4.430 -0.100 RESID 306 (F): CA 60.980 60.980 60.914 0.066 RESID 306 (F): CB 41.100 41.100 39.995 1.105 RESID 306 (F): H 7.680 7.680 7.857 -0.177 RESID 307 (V): N 110.960 110.960 117.563 -6.603 RESID 307 (V): HA 3.750 3.750 3.590 0.160 RESID 307 (V): C 176.940 176.940 177.704 -0.764 RESID 307 (V): CA 63.940 63.940 64.831 -0.891 RESID 307 (V): CB 31.170 31.170 30.410 0.760 RESID 307 (V): H 8.370 8.370 8.234 0.136 RESID 308 (T): N 114.140 114.140 111.607 2.533 RESID 308 (T): HA 3.670 3.670 3.961 -0.291 RESID 308 (T): C 175.240 175.240 175.935 -0.695 RESID 308 (T): CA 66.450 66.450 65.560 0.890 RESID 308 (T): CB 69.140 69.140 68.600 0.540 RESID 308 (T): H 7.520 7.520 7.840 -0.320 RESID 309 (T): N 106.190 106.190 111.179 -4.989 RESID 309 (T): HA 4.380 4.380 4.408 -0.028 RESID 309 (T): CA 60.830 60.830 61.785 -0.955 RESID 309 (T): CB 68.580 68.580 69.689 -1.109 RESID 309 (T): H 6.740 6.740 7.612 -0.872 RESID 310 (R): N 123.090 123.090 121.671 1.419 RESID 310 (R): HA 4.730 4.730 4.726 0.004 RESID 310 (R): C 173.670 173.670 173.993 -0.323 RESID 310 (R): CA 53.070 53.070 54.100 -1.030 RESID 310 (R): CB 31.480 31.480 30.848 0.632 RESID 310 (R): H 7.290 7.290 7.921 -0.631 RESID 311 (P): HA 4.010 4.010 4.170 -0.160 RESID 311 (P): CA 65.900 65.900 65.871 0.029 RESID 311 (P): CB 32.260 32.260 31.912 0.348 RESID 312 (A): HA 3.950 3.950 4.171 -0.221 RESID 312 (A): CA 55.080 55.080 54.846 0.234 RESID 312 (A): CB 17.890 17.890 18.196 -0.306 RESID 313 (L): N 119.020 119.020 119.667 -0.647 RESID 313 (L): HA 3.960 3.960 4.028 -0.068 RESID 313 (L): C 178.170 178.170 178.259 -0.089 RESID 313 (L): CA 56.670 56.670 57.609 -0.939 RESID 313 (L): CB 42.860 42.860 41.882 0.978 RESID 313 (L): H 7.290 7.290 7.935 -0.645 RESID 314 (K): N 120.940 120.940 119.977 0.963 RESID 314 (K): HA 3.350 3.350 3.812 -0.462 RESID 314 (K): C 177.990 177.990 178.733 -0.743 RESID 314 (K): CA 60.450 60.450 60.299 0.151 RESID 314 (K): CB 31.270 31.270 32.292 -1.022 RESID 314 (K): H 8.420 8.420 7.595 0.825 RESID 315 (E): N 115.500 115.500 118.780 -3.280 RESID 315 (E): HA 3.880 3.880 4.026 -0.146 RESID 315 (E): C 178.490 178.490 179.740 -1.250 RESID 315 (E): CA 58.770 58.770 59.505 -0.735 RESID 315 (E): CB 29.200 29.200 29.407 -0.206 RESID 315 (E): H 7.770 7.770 7.801 -0.031 RESID 316 (L): N 116.930 116.930 120.559 -3.629 RESID 316 (L): HA 4.060 4.060 4.027 0.033 RESID 316 (L): C 179.160 179.160 178.298 0.862 RESID 316 (L): CA 56.930 56.930 57.803 -0.873 RESID 316 (L): CB 43.100 43.100 42.274 0.826 RESID 316 (L): H 7.140 7.140 7.548 -0.408 RESID 317 (L): N 113.750 113.750 116.137 -2.387 RESID 317 (L): HA 4.330 4.330 4.186 0.144 RESID 317 (L): C 176.930 176.930 178.064 -1.134 RESID 317 (L): CA 54.360 54.360 55.630 -1.270 RESID 317 (L): CB 43.060 43.060 41.556 1.504 RESID 317 (L): H 7.600 7.600 7.858 -0.258 RESID 318 (K): N 119.880 119.880 121.090 -1.210 RESID 318 (K): HA 3.790 3.790 3.733 0.057 RESID 318 (K): C 177.570 177.570 178.376 -0.806 RESID 318 (K): CA 60.640 60.640 60.457 0.183 RESID 318 (K): CB 31.770 31.770 32.279 -0.509 RESID 318 (K): H 7.750 7.750 8.207 -0.457 RESID 319 (E): N 118.990 118.990 117.152 1.838 RESID 319 (E): HA 4.110 4.110 4.119 -0.009 RESID 319 (E): C 179.240 179.240 177.920 1.320 RESID 319 (E): CA 58.860 58.860 58.410 0.450 RESID 319 (E): CB 28.880 28.880 29.343 -0.463 RESID 319 (E): H 8.110 8.110 8.456 -0.346 RESID 320 (A): N 122.960 122.960 121.920 1.040 RESID 320 (A): HA 4.080 4.080 4.160 -0.080 RESID 320 (A): C 178.910 178.910 179.226 -0.316 RESID 320 (A): CA 53.900 53.900 54.374 -0.474 RESID 320 (A): CB 18.470 18.470 19.053 -0.583 RESID 320 (A): H 8.080 8.080 7.587 0.493 RESID 321 (L): N 115.230 115.230 116.322 -1.092 RESID 321 (L): HA 4.220 4.220 4.062 0.158 RESID 321 (L): C 175.960 175.960 176.575 -0.615 RESID 321 (L): CA 54.110 54.110 55.535 -1.425 RESID 321 (L): CB 42.890 42.890 42.624 0.266 RESID 321 (L): H 7.950 7.950 7.876 0.074 RESID 322 (N): N 118.980 118.980 114.341 4.639 RESID 322 (N): HA 4.450 4.450 4.332 0.118 RESID 322 (N): CA 53.940 53.940 54.501 -0.561 RESID 322 (N): CB 37.720 37.720 36.714 1.006 RESID 322 (N): H 7.790 7.790 7.708 0.082 RESID 323 (M): CA 56.300 56.300 57.327 -1.027 RESID 323 (M): CB 32.660 32.660 32.995 -0.335 RESID 324 (E): N 120.680 120.680 119.629 1.051 RESID 324 (E): HA 4.110 4.110 4.075 0.035 RESID 324 (E): CA 56.550 56.550 57.934 -1.384 RESID 324 (E): CB 29.550 29.550 29.470 0.080 RESID 324 (E): H 8.420 8.420 8.419 0.001 RESID 325 (R): CA 55.770 55.770 56.726 -0.956 RESID 325 (R): CB 30.930 30.930 30.566 0.364 RESID 326 (N): N 124.770 124.770 119.802 4.968 RESID 326 (N): CA 54.590 54.590 52.955 1.635 RESID 326 (N): H 7.990 7.990 8.561 -0.571 RESID 327 (N): HA 4.580 4.580 4.846 -0.266 RESID 327 (N): CA 53.390 53.390 52.494 0.896 RESID 327 (N): CB 38.720 38.720 38.050 0.671 RESID 328 (R): N 125.770 125.770 120.211 5.559 RESID 328 (R): HA 4.010 4.010 4.152 -0.142 RESID 328 (R): CA 57.290 57.290 58.442 -1.152 RESID 328 (R): CB 31.260 31.260 30.468 0.792 RESID 328 (R): H 7.780 7.780 8.440 -0.660 N HA C CA CB H RESID 157 (N): ----- -0.615 1.043 1.986 -1.443 ----- RESID 158 (L): -2.655 -0.136 ----- 0.749 -2.706 -0.303 RESID 159 (R): ----- 0.604 -0.226 -0.977 1.537 ----- RESID 160 (L): -4.709 0.284 2.122 -1.164 -1.546 0.960 RESID 161 (I): 1.494 -0.243 0.277 1.012 0.592 0.766 RESID 162 (G): 1.600 ----- 0.666 -0.431 ----- 0.265 RESID 163 (V): 3.879 -0.558 ----- 1.443 -1.261 0.889 RESID 164 (P): ----- -0.356 ----- 0.924 0.017 ----- RESID 165 (E): 3.216 -0.181 -0.594 0.115 -0.903 0.228 RESID 166 (S): -0.187 -0.194 ----- -0.172 -0.226 -0.120 RESID 167 (D): ----- -0.195 ----- -0.724 -0.397 ----- RESID 168 (V): 0.206 -0.140 0.260 -0.454 0.214 0.246 RESID 169 (E): 3.153 -0.227 -1.095 0.068 1.066 0.294 RESID 170 (N): -1.220 0.049 ----- -0.882 -0.632 -0.785 RESID 171 (G): ----- ----- ----- 0.377 ----- ----- RESID 172 (T): 1.261 0.027 -0.976 -1.124 0.243 -0.324 RESID 173 (K): 0.252 0.049 0.473 -0.944 0.223 0.458 RESID 174 (L): 1.519 -0.069 -0.794 0.161 0.650 0.172 RESID 175 (E): 1.032 -0.219 -0.383 0.739 -0.397 0.484 RESID 176 (N): 0.402 -0.153 -0.706 -0.165 -0.217 0.097 RESID 177 (T): 0.656 -0.179 -1.003 0.294 -0.886 0.206 RESID 178 (L): 0.244 -0.074 ----- -0.653 -1.152 0.134 RESID 179 (Q): -0.300 0.042 0.306 -0.395 -1.315 0.098 RESID 180 (D): 1.492 -0.093 0.414 0.149 -0.905 0.490 RESID 181 (I): 0.759 -0.263 0.870 0.466 0.224 0.462 RESID 182 (I): 2.893 0.008 -0.979 0.624 0.080 0.770 RESID 183 (Q): 0.076 -0.298 -1.090 0.070 -0.405 0.699 RESID 184 (E): -2.073 -0.171 -1.216 -0.685 0.083 0.158 RESID 185 (N): -2.784 -0.194 -1.750 0.993 1.555 -0.484 RESID 186 (F): -1.597 0.456 ----- -1.378 1.071 0.506 RESID 187 (P): ----- -0.106 ----- -0.674 -0.560 ----- RESID 188 (N): ----- -0.015 ----- -1.022 -0.500 ----- RESID 189 (L): 0.707 0.095 -0.110 -0.962 0.059 0.136 RESID 190 (A): -1.170 0.036 -0.804 -1.204 0.289 -0.001 RESID 191 (R): -2.268 0.010 -1.757 -0.906 0.154 -0.328 RESID 192 (Q): -1.022 0.012 -1.215 -0.866 0.052 0.046 RESID 193 (A): 2.206 0.140 ----- -0.353 2.133 0.016 RESID 194 (N): ----- -0.265 ----- -0.139 -0.591 ----- RESID 195 (V): -1.141 -0.392 -0.246 0.686 -0.603 0.594 RESID 196 (Q): -3.632 -0.269 0.696 0.603 -0.526 -0.334 RESID 197 (I): -1.971 -0.281 -0.913 0.087 0.275 -0.014 RESID 198 (Q): 0.053 -0.104 -0.523 -0.728 0.178 0.383 RESID 199 (E): 2.251 -0.209 -0.985 -0.231 0.934 -0.087 RESID 200 (I): 0.159 0.171 -2.008 -0.564 0.112 -0.261 RESID 201 (Q): -3.184 -0.186 1.453 0.498 -0.009 -0.228 RESID 202 (R): -1.245 0.115 -0.249 -0.377 -0.913 0.087 RESID 203 (T): -4.577 -0.445 ----- -1.438 0.304 -0.384 RESID 204 (P): ----- 0.087 ----- 0.299 1.389 ----- RESID 205 (Q): ----- -0.065 ----- -1.271 0.609 ----- RESID 206 (R): -1.236 0.121 ----- -0.967 0.766 -0.697 RESID 207 (Y): ----- -0.327 ----- 0.571 -0.525 ----- RESID 210 (R): ----- ----- ----- 0.335 -0.046 ----- RESID 211 (R): ----- ----- ----- -1.766 1.944 ----- RESID 212 (A): ----- -0.373 ----- 0.414 -0.887 ----- RESID 213 (T): -2.240 -0.251 ----- -0.555 0.026 -0.472 RESID 214 (P): ----- 0.038 ----- -0.459 0.527 ----- RESID 215 (R): 0.032 -0.068 2.026 -0.163 0.043 0.726 RESID 216 (H): 5.271 -0.075 ----- 0.113 -0.376 1.113 RESID 217 (I): -0.918 0.002 ----- -1.167 1.633 -0.049 RESID 218 (I): -2.458 0.077 0.141 0.178 0.695 0.425 RESID 219 (V): -1.433 0.070 -1.476 -0.489 1.950 0.253 RESID 220 (R): -0.436 -0.214 0.498 -0.273 0.695 0.183 RESID 221 (F): 2.044 0.091 -0.902 0.068 0.068 0.753 RESID 222 (T): -1.366 -0.268 -0.256 -0.083 -0.801 -0.166 RESID 223 (K): -2.901 0.048 ----- -0.410 0.590 -0.197 RESID 224 (V): ----- 0.185 ----- -0.928 -0.133 ----- RESID 225 (E): -0.292 0.101 -0.439 -0.645 -0.697 0.669 RESID 226 (M): -1.090 -0.108 -0.826 -1.326 -0.965 0.115 RESID 227 (K): 0.315 0.053 -0.958 -0.051 -0.800 -0.538 RESID 228 (E): -2.351 -0.105 0.587 -0.521 -0.647 -0.110 RESID 229 (K): -0.659 -0.148 0.994 0.737 0.671 0.253 RESID 230 (M): -0.391 -0.228 -1.049 -0.436 -0.700 0.304 RESID 231 (L): -0.403 0.010 0.369 -0.263 0.122 0.163 RESID 232 (R): 0.739 -0.065 -0.172 -0.210 -0.099 0.193 RESID 233 (A): 0.184 -0.047 1.109 -0.163 -0.597 -0.070 RESID 234 (A): -0.914 -0.313 0.846 0.242 0.591 0.403 RESID 235 (R): 1.221 0.018 0.051 -0.280 -0.711 0.197 RESID 236 (E): 0.149 -0.149 -0.734 -0.178 -0.151 0.251 RESID 237 (K): 0.442 0.106 0.288 0.000 0.320 -0.109 RESID 238 (G): 0.639 ----- -0.717 0.769 ----- -0.218 RESID 239 (R): 1.386 -0.196 0.032 0.127 -1.112 -0.373 RESID 240 (V): -0.644 -0.470 0.564 -0.221 -0.527 -0.018 RESID 241 (T): -2.692 -0.058 0.408 -0.302 0.987 0.394 RESID 242 (L): -5.500 -0.161 ----- 0.088 -0.096 -0.038 RESID 243 (K): ----- -0.140 ----- -1.229 -2.083 2.420 RESID 244 (G): 25.407 ----- -0.544 -0.042 ----- 0.576 RESID 245 (K): 1.173 -0.116 ----- -0.417 -0.966 0.028 RESID 246 (P): ----- 0.067 ----- 0.777 0.244 ----- RESID 247 (I): 1.143 -0.021 -0.376 0.358 -0.005 0.164 RESID 248 (R): -1.855 -0.140 -0.849 0.092 0.495 0.167 RESID 249 (L): 0.686 -0.061 -1.392 0.151 -0.294 0.065 RESID 250 (T): 0.392 -0.118 -0.790 -1.374 -0.495 0.368 RESID 251 (V): 1.796 0.229 -0.457 0.634 0.228 0.008 RESID 252 (D): ----- -0.239 ----- 2.582 1.180 ----- RESID 254 (S): ----- -0.105 ----- -0.761 -1.036 ----- RESID 255 (A): ----- -0.063 ----- 0.584 -0.613 ----- RESID 256 (E): -0.399 -0.019 0.582 0.165 -0.216 0.437 RESID 257 (T): 3.132 -0.099 -0.819 -0.829 -0.490 0.418 RESID 258 (L): 1.068 -0.105 ----- 0.195 -0.054 0.933 RESID 259 (Q): 0.541 -0.009 -0.498 -0.168 -0.613 0.167 RESID 260 (A): 0.005 -0.066 0.416 -0.254 -0.114 0.030 RESID 261 (R): -0.935 -0.235 0.533 1.083 -0.468 0.239 RESID 262 (R): 3.733 -0.155 0.513 0.392 -0.268 0.093 RESID 263 (E): -2.226 -0.135 0.332 -0.499 0.276 0.209 RESID 264 (W): -3.051 0.172 -0.782 -0.373 2.425 -0.455 RESID 265 (G): -1.251 ----- -0.593 1.048 ----- -0.061 RESID 266 (P): ----- 0.040 ----- -0.160 0.516 ----- RESID 267 (I): 0.163 -0.297 -1.599 -0.087 1.037 -0.160 RESID 268 (F): 0.495 -0.536 -0.664 -0.298 0.663 0.692 RESID 269 (N): -2.742 -0.120 0.176 -0.614 -0.732 0.533 RESID 270 (I): 0.155 0.108 -0.387 -0.786 1.044 -0.482 RESID 271 (L): -2.637 0.154 0.059 -1.006 0.100 0.006 RESID 272 (K): 0.544 -0.073 1.261 -0.861 0.366 0.975 RESID 273 (E): 1.779 -0.135 -1.253 -0.314 -0.199 0.014 RESID 274 (K): -1.547 -0.071 -0.939 -1.675 -1.282 -0.250 RESID 275 (N): -3.744 0.241 0.236 0.469 0.181 -0.506 RESID 276 (F): -1.345 -0.123 -2.011 0.866 -1.220 -0.112 RESID 277 (Q): -1.334 -0.183 -1.629 0.112 0.199 0.083 RESID 278 (P): ----- 0.562 ----- -0.927 0.993 ----- RESID 279 (R): -5.013 -0.403 -0.415 0.230 -0.410 0.027 RESID 280 (I): 1.478 -0.123 -0.692 0.018 -1.160 0.155 RESID 281 (S): 1.785 -0.100 -0.524 -0.426 -0.852 0.530 RESID 282 (Y): -0.986 0.023 ----- -1.037 -0.054 -0.216 RESID 283 (P): ----- 0.280 ----- 0.473 0.678 ----- RESID 284 (A): 6.778 -0.184 -0.230 -0.028 0.248 0.301 RESID 285 (K): 2.292 0.419 0.492 -0.122 -0.211 0.917 RESID 286 (L): 1.431 0.096 0.249 0.045 -1.838 0.054 RESID 287 (S): 0.153 0.455 0.781 -0.811 1.841 0.643 RESID 288 (F): -5.274 -0.644 -1.199 0.399 -2.958 -0.065 RESID 289 (I): -1.798 -0.381 0.694 -0.366 -1.406 0.399 RESID 290 (S): 0.596 -0.052 -0.258 0.632 -1.833 0.066 RESID 291 (E): 2.009 -0.173 0.500 0.330 -2.234 0.180 RESID 292 (G): 25.121 ----- ----- 0.403 ----- 0.325 RESID 293 (E): -0.602 -0.101 -1.411 -0.616 0.845 -0.477 RESID 294 (I): 0.948 -0.532 -1.283 0.394 -1.124 -0.122 RESID 295 (K): 1.460 -0.349 -0.477 -0.696 -0.286 0.062 RESID 296 (Y): -4.514 -0.125 0.168 -0.293 0.611 -0.467 RESID 297 (F): -2.134 -0.259 0.203 0.207 0.028 0.635 RESID 298 (I): -0.052 0.049 -1.031 -0.637 -0.479 -0.233 RESID 299 (D): -4.706 -0.488 -1.082 0.024 -1.097 -0.306 RESID 300 (K): -4.871 -0.183 -0.260 0.296 0.437 -0.346 RESID 301 (Q): 3.186 -0.285 -0.752 0.027 -1.119 0.414 RESID 302 (M): 0.162 0.094 1.265 -0.069 0.607 0.808 RESID 303 (L): 0.435 0.572 ----- -0.684 -0.206 0.103 RESID 304 (R): 1.915 -0.114 0.450 0.610 0.289 1.027 RESID 305 (D): -0.741 -0.105 0.232 0.209 -0.198 0.370 RESID 306 (F): 1.897 -0.100 ----- 0.066 1.105 -0.177 RESID 307 (V): -6.603 0.160 -0.764 -0.891 0.760 0.136 RESID 308 (T): 2.533 -0.291 -0.695 0.890 0.540 -0.320 RESID 309 (T): -4.989 -0.028 ----- -0.955 -1.109 -0.872 RESID 310 (R): 1.419 0.004 -0.323 -1.030 0.632 -0.631 RESID 311 (P): ----- -0.160 ----- 0.029 0.348 ----- RESID 312 (A): ----- -0.221 ----- 0.234 -0.306 ----- RESID 313 (L): -0.647 -0.068 -0.089 -0.939 0.978 -0.645 RESID 314 (K): 0.963 -0.462 -0.743 0.151 -1.022 0.825 RESID 315 (E): -3.280 -0.146 -1.250 -0.735 -0.206 -0.031 RESID 316 (L): -3.629 0.033 0.862 -0.873 0.826 -0.408 RESID 317 (L): -2.387 0.144 -1.134 -1.270 1.504 -0.258 RESID 318 (K): -1.210 0.057 -0.806 0.183 -0.509 -0.457 RESID 319 (E): 1.838 -0.009 1.320 0.450 -0.463 -0.346 RESID 320 (A): 1.040 -0.080 -0.316 -0.474 -0.583 0.493 RESID 321 (L): -1.092 0.158 -0.615 -1.425 0.266 0.074 RESID 322 (N): 4.639 0.118 ----- -0.561 1.006 0.082 RESID 323 (M): ----- ----- ----- -1.027 -0.335 ----- RESID 324 (E): 1.051 0.035 ----- -1.384 0.080 0.001 RESID 325 (R): ----- ----- ----- -0.956 0.364 ----- RESID 326 (N): 4.968 ----- ----- 1.635 ----- -0.571 RESID 327 (N): ----- -0.266 ----- 0.896 0.671 ----- RESID 328 (R): 5.559 -0.142 ----- -1.152 0.792 -0.660 DATA CS_STAT_INFO N RMS: 3.829 ppm Count: 140 Average Difference: -0.132 +/- 3.841 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 172 Average Difference: 0.061 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 117 Average Difference: 0.267 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.736 ppm Count: 170 Average Difference: 0.180 +/- 0.716 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 162 Average Difference: 0.062 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 141 Average Difference: -0.120 +/- 0.458 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 44.788 0.482 RESID 157 (N): HA 5.120 5.120 5.842 -0.722 RESID 157 (N): C 175.250 175.250 174.499 0.751 RESID 157 (N): CA 52.680 52.680 51.582 1.098 RESID 157 (N): CB 40.270 40.270 41.447 -1.177 RESID 158 (L): N 120.760 120.760 122.623 -1.863 RESID 158 (L): HA 4.630 4.630 4.825 -0.195 RESID 158 (L): CA 54.780 54.780 54.137 0.643 RESID 158 (L): CB 44.390 44.390 47.129 -2.739 RESID 158 (L): H 8.760 8.760 9.090 -0.330 RESID 159 (R): HA 5.330 5.330 4.762 0.568 RESID 159 (R): C 174.330 174.330 174.533 -0.203 RESID 159 (R): CA 54.020 54.020 55.000 -0.980 RESID 159 (R): CB 33.450 33.450 32.046 1.404 RESID 160 (L): N 122.550 122.550 127.379 -4.829 RESID 160 (L): HA 5.050 5.050 4.782 0.268 RESID 160 (L): C 176.470 176.470 174.342 2.128 RESID 160 (L): CA 52.990 52.990 54.166 -1.176 RESID 160 (L): CB 43.380 43.380 44.927 -1.547 RESID 160 (L): H 9.360 9.360 8.432 0.928 RESID 161 (I): N 127.980 127.980 126.489 1.491 RESID 161 (I): HA 3.920 3.920 4.144 -0.224 RESID 161 (I): C 175.320 175.320 175.064 0.256 RESID 161 (I): CA 61.620 61.620 60.576 1.044 RESID 161 (I): CB 40.410 40.410 39.791 0.619 RESID 161 (I): H 9.240 9.240 8.465 0.775 RESID 162 (G): N 115.560 115.560 114.112 1.448 RESID 162 (G): C 174.730 174.730 173.718 1.012 RESID 162 (G): CA 44.590 44.590 44.739 -0.149 RESID 162 (G): H 8.920 8.920 8.788 0.132 RESID 163 (V): N 125.950 125.950 121.389 4.561 RESID 163 (V): HA 3.840 3.840 4.373 -0.533 RESID 163 (V): CA 60.420 60.420 59.290 1.130 RESID 163 (V): CB 30.810 30.810 32.202 -1.392 RESID 163 (V): H 8.840 8.840 8.098 0.742 RESID 164 (P): HA 4.050 4.050 4.428 -0.378 RESID 164 (P): CA 63.600 63.600 62.815 0.785 RESID 164 (P): CB 32.150 32.150 32.180 -0.030 RESID 165 (E): N 123.600 123.600 120.600 3.000 RESID 165 (E): HA 4.270 4.270 4.574 -0.304 RESID 165 (E): C 176.190 176.190 176.223 -0.033 RESID 165 (E): CA 56.420 56.420 55.513 0.907 RESID 165 (E): CB 29.980 29.980 31.469 -1.489 RESID 165 (E): H 8.650 8.650 8.519 0.131 RESID 166 (S): N 117.060 117.060 115.568 1.492 RESID 166 (S): HA 4.520 4.520 4.791 -0.271 RESID 166 (S): CA 57.080 57.080 56.354 0.726 RESID 166 (S): CB 64.540 64.540 64.440 0.100 RESID 166 (S): H 8.570 8.570 8.660 -0.090 RESID 167 (D): HA 4.240 4.240 4.460 -0.220 RESID 167 (D): CA 55.900 55.900 56.357 -0.457 RESID 167 (D): CB 40.350 40.350 40.369 -0.019 RESID 168 (V): N 114.670 114.670 114.646 0.024 RESID 168 (V): HA 4.110 4.110 4.351 -0.241 RESID 168 (V): C 175.330 175.330 175.723 -0.393 RESID 168 (V): CA 60.990 60.990 61.121 -0.131 RESID 168 (V): CB 31.920 31.920 31.924 -0.004 RESID 168 (V): H 7.670 7.670 7.387 0.283 RESID 169 (E): N 124.450 124.450 120.982 3.468 RESID 169 (E): HA 3.900 3.900 4.128 -0.228 RESID 169 (E): C 174.200 174.200 175.790 -1.590 RESID 169 (E): CA 57.700 57.700 57.202 0.498 RESID 169 (E): CB 31.530 31.530 30.688 0.842 RESID 169 (E): H 7.900 7.900 7.662 0.238 RESID 170 (N): N 121.180 121.180 121.036 0.144 RESID 170 (N): HA 4.810 4.810 4.849 -0.039 RESID 170 (N): CA 51.390 51.390 52.281 -0.891 RESID 170 (N): CB 39.120 39.120 40.295 -1.175 RESID 170 (N): H 7.230 7.230 7.983 -0.753 RESID 171 (G): CA 47.640 47.640 47.318 0.322 RESID 172 (T): N 117.710 117.710 118.318 -0.608 RESID 172 (T): HA 3.940 3.940 3.938 0.002 RESID 172 (T): C 175.870 175.870 176.797 -0.927 RESID 172 (T): CA 65.440 65.440 66.480 -1.040 RESID 172 (T): CB 68.690 68.690 68.377 0.312 RESID 172 (T): H 7.810 7.810 7.910 -0.100 RESID 173 (K): N 122.140 122.140 121.981 0.159 RESID 173 (K): HA 4.090 4.090 4.033 0.057 RESID 173 (K): C 179.550 179.550 179.055 0.495 RESID 173 (K): CA 58.490 58.490 59.498 -1.008 RESID 173 (K): CB 32.340 32.340 32.222 0.118 RESID 173 (K): H 8.060 8.060 7.837 0.223 RESID 174 (L): N 121.140 121.140 119.941 1.199 RESID 174 (L): HA 3.880 3.880 3.946 -0.066 RESID 174 (L): C 178.410 178.410 179.179 -0.769 RESID 174 (L): CA 58.160 58.160 58.061 0.099 RESID 174 (L): CB 42.330 42.330 41.825 0.505 RESID 174 (L): H 8.220 8.220 7.979 0.241 RESID 175 (E): N 119.870 119.870 118.714 1.156 RESID 175 (E): HA 3.640 3.640 3.867 -0.227 RESID 175 (E): C 178.860 178.860 179.234 -0.374 RESID 175 (E): CA 60.410 60.410 59.689 0.721 RESID 175 (E): CB 28.870 28.870 29.272 -0.402 RESID 175 (E): H 8.440 8.440 7.957 0.482 RESID 176 (N): N 118.290 118.290 117.346 0.944 RESID 176 (N): HA 4.330 4.330 4.469 -0.139 RESID 176 (N): C 177.110 177.110 177.724 -0.614 RESID 176 (N): CA 55.810 55.810 56.049 -0.239 RESID 176 (N): CB 37.860 37.860 37.906 -0.046 RESID 176 (N): H 8.100 8.100 8.050 0.050 RESID 177 (T): N 119.380 119.380 117.750 1.630 RESID 177 (T): HA 3.880 3.880 3.923 -0.043 RESID 177 (T): C 175.580 175.580 176.524 -0.944 RESID 177 (T): CA 66.790 66.790 66.578 0.212 RESID 177 (T): CB 67.950 67.950 68.544 -0.594 RESID 177 (T): H 8.260 8.260 8.091 0.169 RESID 178 (L): N 121.970 121.970 122.048 -0.078 RESID 178 (L): HA 3.900 3.900 3.985 -0.085 RESID 178 (L): CA 57.640 57.640 58.399 -0.759 RESID 178 (L): CB 40.560 40.560 41.815 -1.255 RESID 178 (L): H 7.850 7.850 7.729 0.121 RESID 179 (Q): N 118.290 118.290 118.574 -0.284 RESID 179 (Q): HA 3.950 3.950 3.943 0.007 RESID 179 (Q): C 178.520 178.520 178.253 0.267 RESID 179 (Q): CA 58.960 58.960 59.106 -0.146 RESID 179 (Q): CB 27.090 27.090 28.170 -1.080 RESID 179 (Q): H 7.930 7.930 7.877 0.053 RESID 180 (D): N 121.570 121.570 120.806 0.764 RESID 180 (D): HA 4.300 4.300 4.360 -0.060 RESID 180 (D): C 179.320 179.320 178.858 0.462 RESID 180 (D): CA 57.470 57.470 57.721 -0.251 RESID 180 (D): CB 39.560 39.560 40.389 -0.829 RESID 180 (D): H 8.450 8.450 8.073 0.377 RESID 181 (I): N 121.280 121.280 120.606 0.674 RESID 181 (I): HA 3.340 3.340 3.593 -0.253 RESID 181 (I): C 179.000 179.000 178.054 0.946 RESID 181 (I): CA 65.760 65.760 65.435 0.325 RESID 181 (I): CB 38.060 38.060 37.906 0.154 RESID 181 (I): H 8.150 8.150 7.666 0.484 RESID 182 (I): N 122.660 122.660 119.748 2.912 RESID 182 (I): HA 3.630 3.630 3.687 -0.057 RESID 182 (I): C 177.360 177.360 178.380 -1.020 RESID 182 (I): CA 66.280 66.280 65.680 0.600 RESID 182 (I): CB 37.650 37.650 37.601 0.049 RESID 182 (I): H 8.330 8.330 7.563 0.767 RESID 183 (Q): N 118.280 118.280 118.023 0.257 RESID 183 (Q): HA 3.700 3.700 4.015 -0.315 RESID 183 (Q): C 177.200 177.200 178.265 -1.065 RESID 183 (Q): CA 58.800 58.800 58.690 0.110 RESID 183 (Q): CB 28.150 28.150 28.552 -0.402 RESID 183 (Q): H 8.500 8.500 7.810 0.690 RESID 184 (E): N 116.240 116.240 118.600 -2.360 RESID 184 (E): HA 3.870 3.870 4.070 -0.200 RESID 184 (E): C 176.710 176.710 177.748 -1.038 RESID 184 (E): CA 58.080 58.080 58.773 -0.693 RESID 184 (E): CB 29.910 29.910 29.843 0.067 RESID 184 (E): H 8.040 8.040 7.916 0.124 RESID 185 (N): N 111.370 111.370 113.026 -1.656 RESID 185 (N): HA 4.450 4.450 4.712 -0.262 RESID 185 (N): C 173.760 173.760 174.908 -1.148 RESID 185 (N): CA 54.800 54.800 53.723 1.077 RESID 185 (N): CB 41.800 41.800 40.955 0.845 RESID 185 (N): H 7.110 7.110 7.568 -0.458 RESID 186 (F): N 117.200 117.200 119.436 -2.236 RESID 186 (F): HA 5.490 5.490 5.087 0.403 RESID 186 (F): CA 52.530 52.530 53.715 -1.185 RESID 186 (F): CB 38.990 38.990 38.088 0.902 RESID 186 (F): H 8.490 8.490 8.106 0.384 RESID 187 (P): HA 4.140 4.140 4.240 -0.100 RESID 187 (P): CA 65.140 65.140 65.891 -0.751 RESID 187 (P): CB 31.470 31.470 32.070 -0.600 RESID 188 (N): HA 4.430 4.430 4.478 -0.048 RESID 188 (N): CA 55.450 55.450 56.010 -0.560 RESID 188 (N): CB 37.420 37.420 38.030 -0.610 RESID 189 (L): N 121.260 121.260 119.938 1.322 RESID 189 (L): HA 4.060 4.060 3.967 0.093 RESID 189 (L): C 178.180 178.180 178.377 -0.197 RESID 189 (L): CA 56.850 56.850 57.800 -0.950 RESID 189 (L): CB 41.830 41.830 41.789 0.041 RESID 189 (L): H 7.710 7.710 7.588 0.122 RESID 190 (A): N 120.060 120.060 121.193 -1.133 RESID 190 (A): HA 4.060 4.060 4.035 0.025 RESID 190 (A): C 178.270 178.270 179.197 -0.927 RESID 190 (A): CA 53.730 53.730 54.893 -1.163 RESID 190 (A): CB 18.650 18.650 18.294 0.356 RESID 190 (A): H 7.790 7.790 7.797 -0.007 RESID 191 (R): N 115.850 115.850 117.853 -2.003 RESID 191 (R): HA 4.110 4.110 4.068 0.042 RESID 191 (R): C 177.200 177.200 179.161 -1.961 RESID 191 (R): CA 57.280 57.280 58.427 -1.147 RESID 191 (R): CB 30.360 30.360 30.319 0.042 RESID 191 (R): H 7.490 7.490 7.867 -0.377 RESID 192 (Q): N 117.100 117.100 118.442 -1.342 RESID 192 (Q): HA 4.110 4.110 4.102 0.008 RESID 192 (Q): C 175.680 175.680 177.149 -1.469 RESID 192 (Q): CA 56.530 56.530 57.799 -1.269 RESID 192 (Q): CB 29.280 29.280 29.169 0.111 RESID 192 (Q): H 7.740 7.740 7.822 -0.082 RESID 193 (A): N 120.830 120.830 118.482 2.348 RESID 193 (A): HA 4.160 4.160 4.019 0.141 RESID 193 (A): CA 52.540 52.540 52.884 -0.344 RESID 193 (A): CB 19.200 19.200 17.046 2.154 RESID 193 (A): H 7.920 7.920 7.901 0.019 RESID 194 (N): HA 4.560 4.560 4.817 -0.257 RESID 194 (N): CA 53.010 53.010 53.007 0.003 RESID 194 (N): CB 38.280 38.280 38.934 -0.654 RESID 195 (V): N 119.820 119.820 120.617 -0.797 RESID 195 (V): HA 3.890 3.890 4.318 -0.428 RESID 195 (V): C 174.930 174.930 175.741 -0.811 RESID 195 (V): CA 62.620 62.620 61.801 0.819 RESID 195 (V): CB 31.960 31.960 32.428 -0.468 RESID 195 (V): H 8.180 8.180 7.681 0.499 RESID 196 (Q): N 124.940 124.940 127.361 -2.421 RESID 196 (Q): HA 4.470 4.470 4.769 -0.299 RESID 196 (Q): C 175.260 175.260 174.104 1.156 RESID 196 (Q): CA 55.150 55.150 54.279 0.871 RESID 196 (Q): CB 30.410 30.410 30.665 -0.254 RESID 196 (Q): H 8.130 8.130 8.352 -0.222 RESID 197 (I): N 125.340 125.340 123.957 1.383 RESID 197 (I): HA 3.940 3.940 4.231 -0.291 RESID 197 (I): C 175.050 175.050 176.051 -1.001 RESID 197 (I): CA 61.150 61.150 60.941 0.209 RESID 197 (I): CB 39.650 39.650 39.289 0.360 RESID 197 (I): H 8.900 8.900 8.793 0.107 RESID 198 (Q): N 126.980 126.980 126.745 0.235 RESID 198 (Q): HA 4.180 4.180 4.301 -0.121 RESID 198 (Q): C 175.360 175.360 175.706 -0.346 RESID 198 (Q): CA 56.700 56.700 57.453 -0.753 RESID 198 (Q): CB 30.360 30.360 30.314 0.046 RESID 198 (Q): H 9.020 9.020 8.655 0.365 RESID 199 (E): N 116.650 116.650 117.774 -1.124 RESID 199 (E): HA 4.420 4.420 4.576 -0.156 RESID 199 (E): C 172.930 172.930 173.850 -0.920 RESID 199 (E): CA 55.470 55.470 56.162 -0.692 RESID 199 (E): CB 33.650 33.650 33.357 0.293 RESID 199 (E): H 7.570 7.570 7.568 0.002 RESID 200 (I): N 122.690 122.690 123.948 -1.258 RESID 200 (I): HA 5.050 5.050 4.840 0.210 RESID 200 (I): C 172.540 172.540 174.164 -1.624 RESID 200 (I): CA 59.770 59.770 60.366 -0.596 RESID 200 (I): CB 40.760 40.760 40.340 0.420 RESID 200 (I): H 8.460 8.460 8.751 -0.291 RESID 201 (Q): N 120.700 120.700 124.898 -4.198 RESID 201 (Q): HA 4.550 4.550 4.653 -0.103 RESID 201 (Q): C 174.830 174.830 173.653 1.177 RESID 201 (Q): CA 54.680 54.680 54.337 0.343 RESID 201 (Q): CB 32.480 32.480 33.371 -0.891 RESID 201 (Q): H 8.240 8.240 8.191 0.049 RESID 202 (R): N 121.290 121.290 122.389 -1.099 RESID 202 (R): HA 4.890 4.890 4.696 0.194 RESID 202 (R): C 175.650 175.650 175.806 -0.156 RESID 202 (R): CA 55.380 55.380 55.606 -0.226 RESID 202 (R): CB 30.700 30.700 31.415 -0.715 RESID 202 (R): H 8.790 8.790 8.539 0.251 RESID 203 (T): N 115.260 115.260 117.533 -2.273 RESID 203 (T): HA 4.560 4.560 4.940 -0.380 RESID 203 (T): CA 56.920 56.920 58.258 -1.338 RESID 203 (T): CB 71.090 71.090 70.583 0.507 RESID 203 (T): H 8.110 8.110 8.377 -0.267 RESID 204 (P): HA 4.820 4.820 4.674 0.146 RESID 204 (P): CA 62.930 62.930 62.932 -0.002 RESID 204 (P): CB 34.070 34.070 33.033 1.037 RESID 205 (Q): HA 3.870 3.870 3.988 -0.118 RESID 205 (Q): CA 58.040 58.040 59.045 -1.006 RESID 205 (Q): CB 28.940 28.940 28.211 0.729 RESID 206 (R): N 117.790 117.790 116.110 1.680 RESID 206 (R): HA 4.310 4.310 4.146 0.164 RESID 206 (R): CA 55.110 55.110 57.076 -1.966 RESID 206 (R): CB 31.260 31.260 29.932 1.328 RESID 206 (R): H 7.640 7.640 8.222 -0.582 RESID 207 (Y): HA 4.290 4.290 4.645 -0.355 RESID 207 (Y): CA 57.400 57.400 56.353 1.047 RESID 207 (Y): CB 38.950 38.950 38.233 0.716 RESID 210 (R): CA 58.800 58.800 56.803 1.997 RESID 210 (R): CB 29.770 29.770 31.039 -1.269 RESID 211 (R): CA 55.850 55.850 55.621 0.229 RESID 211 (R): CB 30.960 30.960 32.001 -1.041 RESID 212 (A): HA 4.180 4.180 4.216 -0.036 RESID 212 (A): CA 53.280 53.280 53.271 0.009 RESID 212 (A): CB 19.420 19.420 18.983 0.437 RESID 213 (T): N 110.780 110.780 112.956 -2.176 RESID 213 (T): HA 4.590 4.590 4.428 0.162 RESID 213 (T): CA 58.410 58.410 59.994 -1.584 RESID 213 (T): CB 69.580 69.580 69.064 0.516 RESID 213 (T): H 7.390 7.390 7.566 -0.176 RESID 214 (P): HA 4.430 4.430 4.391 0.039 RESID 214 (P): CA 62.370 62.370 62.789 -0.419 RESID 214 (P): CB 32.860 32.860 32.659 0.201 RESID 215 (R): N 123.370 123.370 121.449 1.921 RESID 215 (R): HA 4.070 4.070 4.201 -0.131 RESID 215 (R): C 178.150 178.150 176.257 1.893 RESID 215 (R): CA 56.830 56.830 56.743 0.087 RESID 215 (R): CB 31.130 31.130 31.163 -0.033 RESID 215 (R): H 9.080 9.080 8.201 0.879 RESID 216 (H): N 122.770 122.770 117.592 5.178 RESID 216 (H): HA 4.680 4.680 4.738 -0.058 RESID 216 (H): CA 55.150 55.150 55.353 -0.203 RESID 216 (H): CB 32.350 32.350 32.477 -0.127 RESID 216 (H): H 8.970 8.970 7.929 1.041 RESID 217 (I): N 119.380 119.380 120.309 -0.929 RESID 217 (I): HA 4.560 4.560 4.402 0.158 RESID 217 (I): CA 59.680 59.680 60.892 -1.212 RESID 217 (I): CB 41.330 41.330 39.725 1.605 RESID 217 (I): H 8.240 8.240 8.247 -0.007 RESID 218 (I): N 124.610 124.610 127.092 -2.482 RESID 218 (I): HA 4.890 4.890 4.835 0.055 RESID 218 (I): C 175.090 175.090 174.934 0.156 RESID 218 (I): CA 58.820 58.820 58.686 0.134 RESID 218 (I): CB 39.100 39.100 38.426 0.674 RESID 218 (I): H 8.990 8.990 8.574 0.416 RESID 219 (V): N 125.660 125.660 126.709 -1.049 RESID 219 (V): HA 4.370 4.370 4.325 0.045 RESID 219 (V): C 173.230 173.230 174.745 -1.515 RESID 219 (V): CA 60.060 60.060 60.692 -0.632 RESID 219 (V): CB 34.560 34.560 33.152 1.408 RESID 219 (V): H 8.790 8.790 8.619 0.171 RESID 220 (R): N 126.240 126.240 125.969 0.271 RESID 220 (R): HA 4.670 4.670 4.889 -0.219 RESID 220 (R): C 175.790 175.790 175.253 0.537 RESID 220 (R): CA 54.390 54.390 54.547 -0.157 RESID 220 (R): CB 32.380 32.380 32.008 0.372 RESID 220 (R): H 8.640 8.640 8.422 0.218 RESID 221 (F): N 126.560 126.560 124.165 2.395 RESID 221 (F): HA 4.790 4.790 4.767 0.023 RESID 221 (F): C 175.590 175.590 176.689 -1.099 RESID 221 (F): CA 58.290 58.290 57.947 0.343 RESID 221 (F): CB 40.760 40.760 40.535 0.225 RESID 221 (F): H 9.250 9.250 8.466 0.784 RESID 222 (T): N 114.780 114.780 117.291 -2.511 RESID 222 (T): HA 3.900 3.900 4.320 -0.420 RESID 222 (T): C 174.910 174.910 175.109 -0.199 RESID 222 (T): CA 65.610 65.610 65.427 0.183 RESID 222 (T): CB 68.390 68.390 69.194 -0.804 RESID 222 (T): H 8.290 8.290 8.413 -0.123 RESID 223 (K): N 118.710 118.710 121.431 -2.721 RESID 223 (K): HA 4.740 4.740 4.648 0.092 RESID 223 (K): CA 54.130 54.130 54.139 -0.009 RESID 223 (K): CB 33.910 33.910 33.046 0.864 RESID 223 (K): H 7.900 7.900 8.112 -0.212 RESID 224 (V): HA 3.800 3.800 3.661 0.139 RESID 224 (V): CA 65.400 65.400 66.326 -0.925 RESID 224 (V): CB 31.490 31.490 31.222 0.268 RESID 225 (E): N 120.080 120.080 119.806 0.274 RESID 225 (E): HA 4.060 4.060 3.988 0.072 RESID 225 (E): C 178.150 178.150 179.220 -1.070 RESID 225 (E): CA 58.950 58.950 59.340 -0.390 RESID 225 (E): CB 28.640 28.640 28.850 -0.210 RESID 225 (E): H 9.190 9.190 8.658 0.532 RESID 226 (M): N 118.130 118.130 119.557 -1.427 RESID 226 (M): HA 3.900 3.900 4.039 -0.139 RESID 226 (M): C 176.870 176.870 177.708 -0.838 RESID 226 (M): CA 57.190 57.190 58.670 -1.480 RESID 226 (M): CB 31.280 31.280 32.337 -1.058 RESID 226 (M): H 7.470 7.470 7.329 0.141 RESID 227 (K): N 119.370 119.370 119.087 0.283 RESID 227 (K): HA 3.390 3.390 3.343 0.047 RESID 227 (K): C 177.370 177.370 178.328 -0.958 RESID 227 (K): CA 59.480 59.480 59.542 -0.062 RESID 227 (K): CB 31.260 31.260 32.070 -0.810 RESID 227 (K): H 6.980 6.980 7.559 -0.579 RESID 228 (E): N 116.640 116.640 118.974 -2.334 RESID 228 (E): HA 3.810 3.810 3.925 -0.115 RESID 228 (E): C 179.260 179.260 178.468 0.792 RESID 228 (E): CA 58.960 58.960 59.485 -0.525 RESID 228 (E): CB 28.920 28.920 29.468 -0.548 RESID 228 (E): H 7.660 7.660 7.734 -0.074 RESID 229 (K): N 118.920 118.920 119.429 -0.509 RESID 229 (K): HA 3.740 3.740 3.893 -0.153 RESID 229 (K): C 179.450 179.450 178.628 0.822 RESID 229 (K): CA 59.730 59.730 59.214 0.516 RESID 229 (K): CB 32.560 32.560 32.218 0.342 RESID 229 (K): H 7.930 7.930 7.570 0.360 RESID 230 (M): N 119.030 119.030 119.462 -0.432 RESID 230 (M): HA 3.480 3.480 3.696 -0.216 RESID 230 (M): C 176.880 176.880 177.995 -1.115 RESID 230 (M): CA 58.520 58.520 58.748 -0.228 RESID 230 (M): CB 31.590 31.590 32.321 -0.731 RESID 230 (M): H 7.740 7.740 7.473 0.267 RESID 231 (L): N 118.880 118.880 119.280 -0.400 RESID 231 (L): HA 3.760 3.760 3.790 -0.030 RESID 231 (L): C 179.130 179.130 178.614 0.516 RESID 231 (L): CA 57.710 57.710 57.950 -0.240 RESID 231 (L): CB 41.520 41.520 41.453 0.067 RESID 231 (L): H 7.840 7.840 7.728 0.112 RESID 232 (R): N 119.170 119.170 119.355 -0.185 RESID 232 (R): HA 3.770 3.770 3.842 -0.072 RESID 232 (R): C 178.200 178.200 178.205 -0.005 RESID 232 (R): CA 59.360 59.360 59.534 -0.174 RESID 232 (R): CB 29.720 29.720 30.072 -0.352 RESID 232 (R): H 8.080 8.080 7.859 0.221 RESID 233 (A): N 121.390 121.390 120.906 0.484 RESID 233 (A): HA 3.890 3.890 3.945 -0.054 RESID 233 (A): C 180.430 180.430 179.213 1.217 RESID 233 (A): CA 54.560 54.560 54.827 -0.267 RESID 233 (A): CB 16.910 16.910 17.804 -0.894 RESID 233 (A): H 7.580 7.580 7.693 -0.113 RESID 234 (A): N 120.730 120.730 121.265 -0.535 RESID 234 (A): HA 3.950 3.950 4.364 -0.414 RESID 234 (A): C 179.950 179.950 179.471 0.479 RESID 234 (A): CA 55.420 55.420 55.310 0.110 RESID 234 (A): CB 18.890 18.890 18.213 0.677 RESID 234 (A): H 8.000 8.000 7.663 0.337 RESID 235 (R): N 120.080 120.080 118.976 1.104 RESID 235 (R): HA 3.970 3.970 3.985 -0.015 RESID 235 (R): C 178.900 178.900 178.514 0.386 RESID 235 (R): CA 59.090 59.090 59.328 -0.238 RESID 235 (R): CB 29.500 29.500 30.183 -0.683 RESID 235 (R): H 8.140 8.140 7.995 0.145 RESID 236 (E): N 118.410 118.410 118.504 -0.094 RESID 236 (E): HA 3.910 3.910 4.100 -0.190 RESID 236 (E): C 178.010 178.010 178.852 -0.842 RESID 236 (E): CA 58.490 58.490 58.828 -0.338 RESID 236 (E): CB 29.440 29.440 29.726 -0.286 RESID 236 (E): H 8.040 8.040 7.793 0.247 RESID 237 (K): N 118.720 118.720 117.978 0.742 RESID 237 (K): HA 4.200 4.200 4.121 0.079 RESID 237 (K): C 178.260 178.260 177.985 0.275 RESID 237 (K): CA 57.780 57.780 57.339 0.441 RESID 237 (K): CB 33.480 33.480 32.929 0.551 RESID 237 (K): H 7.820 7.820 7.928 -0.108 RESID 238 (G): N 107.260 107.260 106.638 0.622 RESID 238 (G): C 172.950 172.950 173.829 -0.879 RESID 238 (G): CA 46.010 46.010 45.403 0.607 RESID 238 (G): H 8.000 8.000 8.205 -0.205 RESID 239 (R): N 121.760 121.760 120.943 0.817 RESID 239 (R): HA 4.320 4.320 4.484 -0.164 RESID 239 (R): C 173.520 173.520 173.872 -0.352 RESID 239 (R): CA 55.630 55.630 55.541 0.089 RESID 239 (R): CB 31.420 31.420 31.831 -0.411 RESID 239 (R): H 7.410 7.410 7.820 -0.410 RESID 240 (V): N 126.490 126.490 126.884 -0.394 RESID 240 (V): HA 4.130 4.130 4.624 -0.494 RESID 240 (V): C 175.120 175.120 174.898 0.222 RESID 240 (V): CA 60.780 60.780 61.118 -0.338 RESID 240 (V): CB 33.570 33.570 34.002 -0.432 RESID 240 (V): H 8.800 8.800 8.637 0.163 RESID 241 (T): N 115.050 115.050 116.460 -1.410 RESID 241 (T): HA 5.040 5.040 4.989 0.051 RESID 241 (T): C 173.640 173.640 173.063 0.577 RESID 241 (T): CA 59.290 59.290 59.541 -0.251 RESID 241 (T): CB 72.630 72.630 71.731 0.899 RESID 241 (T): H 8.880 8.880 8.401 0.479 RESID 242 (L): N 118.610 118.610 123.458 -4.848 RESID 242 (L): HA 4.500 4.500 4.658 -0.158 RESID 242 (L): CA 53.800 53.800 53.776 0.023 RESID 242 (L): CB 43.920 43.920 44.112 -0.192 RESID 242 (L): H 8.760 8.760 8.758 0.002 RESID 243 (K): HA 3.740 3.740 3.888 -0.148 RESID 243 (K): CA 55.990 55.990 57.256 -1.266 RESID 243 (K): CB 29.030 29.030 31.121 -2.091 RESID 243 (K): H 11.730 11.730 9.322 2.408 RESID 244 (G): N 128.890 128.890 104.001 24.889 RESID 244 (G): C 173.220 173.220 173.842 -0.622 RESID 244 (G): CA 45.100 45.100 45.123 -0.023 RESID 244 (G): H 9.020 9.020 8.415 0.605 RESID 245 (K): N 123.000 123.000 121.734 1.266 RESID 245 (K): HA 4.700 4.700 4.805 -0.105 RESID 245 (K): CA 52.710 52.710 53.048 -0.338 RESID 245 (K): CB 32.510 32.510 33.115 -0.605 RESID 245 (K): H 7.670 7.670 7.603 0.067 RESID 246 (P): HA 4.540 4.540 4.459 0.081 RESID 246 (P): CA 63.570 63.570 62.806 0.764 RESID 246 (P): CB 32.180 32.180 31.908 0.272 RESID 247 (I): N 119.200 119.200 118.203 0.997 RESID 247 (I): HA 4.580 4.580 4.602 -0.022 RESID 247 (I): C 173.710 173.710 174.062 -0.352 RESID 247 (I): CA 59.500 59.500 59.163 0.336 RESID 247 (I): CB 41.630 41.630 41.599 0.031 RESID 247 (I): H 8.420 8.420 8.224 0.196 RESID 248 (R): N 117.120 117.120 118.853 -1.733 RESID 248 (R): HA 4.690 4.690 4.783 -0.093 RESID 248 (R): C 173.680 173.680 174.248 -0.568 RESID 248 (R): CA 54.840 54.840 54.946 -0.106 RESID 248 (R): CB 34.000 34.000 34.009 -0.009 RESID 248 (R): H 8.410 8.410 8.218 0.192 RESID 249 (L): N 125.160 125.160 124.546 0.614 RESID 249 (L): HA 5.240 5.240 5.350 -0.110 RESID 249 (L): C 175.560 175.560 176.723 -1.163 RESID 249 (L): CA 53.990 53.990 54.172 -0.182 RESID 249 (L): CB 44.060 44.060 44.491 -0.431 RESID 249 (L): H 8.660 8.660 8.649 0.011 RESID 250 (T): N 116.470 116.470 115.796 0.674 RESID 250 (T): HA 4.580 4.580 4.722 -0.142 RESID 250 (T): C 171.980 171.980 172.476 -0.496 RESID 250 (T): CA 59.370 59.370 60.590 -1.220 RESID 250 (T): CB 70.790 70.790 71.049 -0.259 RESID 250 (T): H 8.860 8.860 8.604 0.256 RESID 251 (V): N 117.290 117.290 114.114 3.176 RESID 251 (V): HA 4.550 4.550 4.520 0.030 RESID 251 (V): C 174.770 174.770 174.775 -0.005 RESID 251 (V): CA 60.910 60.910 59.330 1.580 RESID 251 (V): CB 33.870 33.870 34.375 -0.505 RESID 251 (V): H 8.070 8.070 8.125 -0.055 RESID 252 (D): HA 4.300 4.300 4.628 -0.328 RESID 252 (D): CA 55.800 55.800 55.032 0.767 RESID 252 (D): CB 42.700 42.700 40.946 1.754 RESID 254 (S): HA 4.280 4.280 4.688 -0.408 RESID 254 (S): CA 57.590 57.590 57.633 -0.043 RESID 254 (S): CB 63.810 63.810 64.621 -0.811 RESID 255 (A): HA 4.000 4.000 4.087 -0.087 RESID 255 (A): CA 55.220 55.220 55.212 0.008 RESID 255 (A): CB 18.000 18.000 18.541 -0.541 RESID 256 (E): N 118.420 118.420 118.101 0.319 RESID 256 (E): HA 3.960 3.960 4.022 -0.062 RESID 256 (E): C 179.050 179.050 179.143 -0.093 RESID 256 (E): CA 59.690 59.690 59.868 -0.178 RESID 256 (E): CB 28.920 28.920 29.191 -0.271 RESID 256 (E): H 8.770 8.770 8.756 0.014 RESID 257 (T): N 119.340 119.340 116.518 2.822 RESID 257 (T): HA 3.900 3.900 3.950 -0.050 RESID 257 (T): C 175.990 175.990 176.626 -0.636 RESID 257 (T): CA 65.720 65.720 66.023 -0.303 RESID 257 (T): CB 67.970 67.970 68.079 -0.109 RESID 257 (T): H 7.980 7.980 8.188 -0.208 RESID 258 (L): N 122.650 122.650 121.553 1.097 RESID 258 (L): HA 3.790 3.790 3.831 -0.041 RESID 258 (L): CA 58.310 58.310 58.556 -0.246 RESID 258 (L): CB 41.480 41.480 41.379 0.101 RESID 258 (L): H 8.270 8.270 7.904 0.366 RESID 259 (Q): N 119.290 119.290 118.875 0.415 RESID 259 (Q): HA 3.920 3.920 3.887 0.033 RESID 259 (Q): C 177.610 177.610 178.220 -0.610 RESID 259 (Q): CA 58.590 58.590 59.189 -0.599 RESID 259 (Q): CB 27.590 27.590 28.686 -1.096 RESID 259 (Q): H 8.080 8.080 7.896 0.184 RESID 260 (A): N 122.190 122.190 122.069 0.121 RESID 260 (A): HA 3.960 3.960 4.027 -0.067 RESID 260 (A): C 180.380 180.380 179.911 0.469 RESID 260 (A): CA 54.920 54.920 55.090 -0.170 RESID 260 (A): CB 18.150 18.150 18.315 -0.165 RESID 260 (A): H 7.850 7.850 7.806 0.044 RESID 261 (R): N 116.960 116.960 117.984 -1.024 RESID 261 (R): HA 3.840 3.840 4.113 -0.273 RESID 261 (R): C 179.040 179.040 178.549 0.491 RESID 261 (R): CA 60.420 60.420 58.767 1.653 RESID 261 (R): CB 29.720 29.720 29.907 -0.187 RESID 261 (R): H 8.160 8.160 7.976 0.184 RESID 262 (R): N 120.630 120.630 117.428 3.202 RESID 262 (R): HA 3.950 3.950 4.144 -0.194 RESID 262 (R): C 179.880 179.880 179.230 0.650 RESID 262 (R): CA 59.210 59.210 58.752 0.458 RESID 262 (R): CB 29.950 29.950 30.166 -0.215 RESID 262 (R): H 7.950 7.950 7.866 0.084 RESID 263 (E): N 119.350 119.350 121.473 -2.123 RESID 263 (E): HA 3.920 3.920 4.030 -0.110 RESID 263 (E): C 178.200 178.200 178.817 -0.617 RESID 263 (E): CA 58.360 58.360 59.159 -0.799 RESID 263 (E): CB 29.510 29.510 29.385 0.125 RESID 263 (E): H 8.030 8.030 7.861 0.169 RESID 264 (W): N 115.540 115.540 119.942 -4.402 RESID 264 (W): HA 4.890 4.890 4.643 0.247 RESID 264 (W): C 177.050 177.050 177.981 -0.931 RESID 264 (W): CA 57.260 57.260 57.940 -0.680 RESID 264 (W): CB 31.870 31.870 29.039 2.831 RESID 264 (W): H 7.450 7.450 8.197 -0.747 RESID 265 (G): N 107.210 107.210 108.481 -1.271 RESID 265 (G): C 172.760 172.760 173.342 -0.582 RESID 265 (G): CA 49.140 49.140 48.072 1.068 RESID 265 (G): H 7.900 7.900 8.007 -0.107 RESID 266 (P): HA 4.260 4.260 4.218 0.042 RESID 266 (P): CA 65.730 65.730 65.931 -0.201 RESID 266 (P): CB 32.060 32.060 31.365 0.695 RESID 267 (I): N 117.340 117.340 117.291 0.049 RESID 267 (I): HA 3.380 3.380 3.672 -0.292 RESID 267 (I): C 176.360 176.360 177.968 -1.608 RESID 267 (I): CA 65.110 65.110 65.080 0.030 RESID 267 (I): CB 38.850 38.850 37.989 0.861 RESID 267 (I): H 7.610 7.610 7.743 -0.133 RESID 268 (F): N 120.580 120.580 120.270 0.310 RESID 268 (F): HA 3.420 3.420 3.971 -0.551 RESID 268 (F): C 176.540 176.540 177.161 -0.621 RESID 268 (F): CA 62.420 62.420 62.614 -0.194 RESID 268 (F): CB 39.860 39.860 39.207 0.653 RESID 268 (F): H 8.980 8.980 8.260 0.720 RESID 269 (N): N 115.760 115.760 118.340 -2.580 RESID 269 (N): HA 4.300 4.300 4.432 -0.132 RESID 269 (N): C 177.910 177.910 177.860 0.050 RESID 269 (N): CA 56.450 56.450 56.556 -0.106 RESID 269 (N): CB 37.830 37.830 38.044 -0.214 RESID 269 (N): H 8.610 8.610 8.119 0.491 RESID 270 (I): N 121.250 121.250 121.115 0.135 RESID 270 (I): HA 3.700 3.700 3.597 0.103 RESID 270 (I): C 177.420 177.420 177.866 -0.446 RESID 270 (I): CA 64.800 64.800 65.558 -0.758 RESID 270 (I): CB 38.770 38.770 37.728 1.042 RESID 270 (I): H 7.270 7.270 7.756 -0.486 RESID 271 (L): N 116.960 116.960 119.421 -2.461 RESID 271 (L): HA 3.600 3.600 3.426 0.174 RESID 271 (L): C 178.810 178.810 178.580 0.230 RESID 271 (L): CA 57.030 57.030 57.996 -0.966 RESID 271 (L): CB 41.110 41.110 41.006 0.104 RESID 271 (L): H 7.720 7.720 7.687 0.033 RESID 272 (K): N 120.260 120.260 119.816 0.444 RESID 272 (K): HA 3.730 3.730 3.736 -0.006 RESID 272 (K): C 180.550 180.550 179.028 1.522 RESID 272 (K): CA 58.460 58.460 59.925 -1.465 RESID 272 (K): CB 32.090 32.090 31.964 0.126 RESID 272 (K): H 8.610 8.610 7.632 0.978 RESID 273 (E): N 120.800 120.800 119.816 0.984 RESID 273 (E): HA 3.980 3.980 4.104 -0.124 RESID 273 (E): C 177.290 177.290 178.471 -1.181 RESID 273 (E): CA 58.640 58.640 58.975 -0.335 RESID 273 (E): CB 29.340 29.340 29.621 -0.281 RESID 273 (E): H 7.810 7.810 7.722 0.088 RESID 274 (K): N 114.830 114.830 116.156 -1.326 RESID 274 (K): HA 4.330 4.330 4.412 -0.082 RESID 274 (K): C 174.790 174.790 175.593 -0.803 RESID 274 (K): CA 53.880 53.880 55.593 -1.712 RESID 274 (K): CB 30.630 30.630 31.862 -1.232 RESID 274 (K): H 7.330 7.330 7.507 -0.177 RESID 275 (N): N 111.200 111.200 114.689 -3.489 RESID 275 (N): HA 4.670 4.670 4.418 0.252 RESID 275 (N): C 175.200 175.200 175.331 -0.131 RESID 275 (N): CA 54.950 54.950 54.465 0.485 RESID 275 (N): CB 36.180 36.180 36.610 -0.430 RESID 275 (N): H 7.540 7.540 8.091 -0.551 RESID 276 (F): N 114.500 114.500 116.494 -1.994 RESID 276 (F): HA 4.380 4.380 4.515 -0.135 RESID 276 (F): C 173.570 173.570 176.163 -2.593 RESID 276 (F): CA 59.210 59.210 59.073 0.137 RESID 276 (F): CB 39.000 39.000 39.834 -0.834 RESID 276 (F): H 8.180 8.180 8.358 -0.178 RESID 277 (Q): N 112.830 112.830 114.459 -1.629 RESID 277 (Q): HA 3.840 3.840 4.037 -0.197 RESID 277 (Q): C 171.830 171.830 173.490 -1.660 RESID 277 (Q): CA 55.610 55.610 55.532 0.078 RESID 277 (Q): CB 26.720 26.720 26.749 -0.029 RESID 277 (Q): H 8.530 8.530 8.488 0.042 RESID 278 (P): HA 5.360 5.360 4.755 0.605 RESID 278 (P): CA 61.730 61.730 62.688 -0.958 RESID 278 (P): CB 33.230 33.230 32.056 1.174 RESID 279 (R): N 118.070 118.070 122.209 -4.139 RESID 279 (R): HA 4.640 4.640 5.171 -0.531 RESID 279 (R): C 174.520 174.520 174.738 -0.218 RESID 279 (R): CA 55.320 55.320 55.241 0.079 RESID 279 (R): CB 34.640 34.640 34.994 -0.354 RESID 279 (R): H 8.750 8.750 8.688 0.062 RESID 280 (I): N 123.850 123.850 121.763 2.087 RESID 280 (I): HA 4.950 4.950 5.094 -0.144 RESID 280 (I): C 175.550 175.550 175.874 -0.324 RESID 280 (I): CA 58.940 58.940 58.911 0.029 RESID 280 (I): CB 38.190 38.190 39.054 -0.864 RESID 280 (I): H 8.650 8.650 8.464 0.186 RESID 281 (S): N 122.920 122.920 120.292 2.628 RESID 281 (S): HA 4.720 4.720 4.875 -0.155 RESID 281 (S): C 172.570 172.570 173.040 -0.470 RESID 281 (S): CA 56.560 56.560 56.043 0.517 RESID 281 (S): CB 65.420 65.420 65.951 -0.531 RESID 281 (S): H 9.020 9.020 8.350 0.670 RESID 282 (Y): N 122.550 122.550 126.502 -3.952 RESID 282 (Y): HA 4.400 4.400 4.300 0.100 RESID 282 (Y): CA 56.580 56.580 57.611 -1.031 RESID 282 (Y): CB 38.910 38.910 38.881 0.029 RESID 282 (Y): H 8.570 8.570 8.834 -0.264 RESID 283 (P): HA 3.340 3.340 3.109 0.231 RESID 283 (P): CA 64.280 64.280 63.591 0.689 RESID 283 (P): CB 32.320 32.320 32.073 0.247 RESID 284 (A): N 124.960 124.960 116.460 8.500 RESID 284 (A): HA 4.180 4.180 4.349 -0.169 RESID 284 (A): C 175.250 175.250 175.572 -0.322 RESID 284 (A): CA 51.420 51.420 51.487 -0.067 RESID 284 (A): CB 19.180 19.180 19.257 -0.077 RESID 284 (A): H 8.100 8.100 7.711 0.389 RESID 285 (K): N 121.790 121.790 119.624 2.166 RESID 285 (K): HA 4.690 4.690 4.299 0.391 RESID 285 (K): C 175.310 175.310 174.847 0.463 RESID 285 (K): CA 55.780 55.780 55.934 -0.154 RESID 285 (K): CB 34.010 34.010 34.238 -0.228 RESID 285 (K): H 8.730 8.730 7.845 0.885 RESID 286 (L): N 126.910 126.910 125.468 1.442 RESID 286 (L): HA 4.580 4.580 4.544 0.036 RESID 286 (L): C 174.700 174.700 174.423 0.277 RESID 286 (L): CA 53.480 53.480 53.370 0.110 RESID 286 (L): CB 42.570 42.570 44.327 -1.757 RESID 286 (L): H 8.050 8.050 8.038 0.012 RESID 287 (S): N 120.460 120.460 120.736 -0.276 RESID 287 (S): HA 5.560 5.560 5.154 0.406 RESID 287 (S): C 173.680 173.680 172.926 0.754 RESID 287 (S): CA 55.410 55.410 56.199 -0.789 RESID 287 (S): CB 67.210 67.210 65.652 1.558 RESID 287 (S): H 9.060 9.060 8.434 0.626 RESID 288 (F): N 111.780 111.780 117.033 -5.253 RESID 288 (F): HA 4.530 4.530 5.171 -0.641 RESID 288 (F): C 171.680 171.680 172.968 -1.288 RESID 288 (F): CA 56.800 56.800 56.312 0.487 RESID 288 (F): CB 38.220 38.220 41.416 -3.196 RESID 288 (F): H 7.750 7.750 7.837 -0.087 RESID 289 (I): N 119.320 119.320 121.401 -2.081 RESID 289 (I): HA 4.360 4.360 4.733 -0.373 RESID 289 (I): C 175.550 175.550 174.997 0.553 RESID 289 (I): CA 60.320 60.320 60.755 -0.435 RESID 289 (I): CB 38.140 38.140 39.337 -1.197 RESID 289 (I): H 8.550 8.550 8.140 0.410 RESID 290 (S): N 121.440 121.440 121.620 -0.180 RESID 290 (S): HA 4.760 4.760 4.739 0.021 RESID 290 (S): C 174.610 174.610 175.001 -0.391 RESID 290 (S): CA 57.140 57.140 57.203 -0.062 RESID 290 (S): CB 64.890 64.890 66.629 -1.740 RESID 290 (S): H 8.730 8.730 8.739 -0.009 RESID 291 (E): N 126.070 126.070 124.304 1.766 RESID 291 (E): HA 3.790 3.790 4.007 -0.217 RESID 291 (E): C 176.830 176.830 176.432 0.398 RESID 291 (E): CA 57.190 57.190 56.983 0.207 RESID 291 (E): CB 26.810 26.810 28.861 -2.051 RESID 291 (E): H 9.370 9.370 9.123 0.247 RESID 292 (G): N 128.350 128.350 102.712 25.638 RESID 292 (G): CA 45.340 45.340 44.928 0.412 RESID 292 (G): H 8.380 8.380 8.016 0.364 RESID 293 (E): N 119.970 119.970 120.741 -0.771 RESID 293 (E): HA 4.580 4.580 4.725 -0.145 RESID 293 (E): C 173.900 173.900 175.229 -1.329 RESID 293 (E): CA 53.980 53.980 54.671 -0.691 RESID 293 (E): CB 33.360 33.360 32.436 0.924 RESID 293 (E): H 7.670 7.670 8.237 -0.567 RESID 294 (I): N 122.950 122.950 121.917 1.033 RESID 294 (I): HA 3.830 3.830 4.360 -0.530 RESID 294 (I): C 174.750 174.750 176.053 -1.303 RESID 294 (I): CA 61.490 61.490 61.107 0.383 RESID 294 (I): CB 37.700 37.700 38.745 -1.045 RESID 294 (I): H 8.330 8.330 8.459 -0.129 RESID 295 (K): N 127.810 127.810 126.704 1.106 RESID 295 (K): HA 4.090 4.090 4.424 -0.334 RESID 295 (K): C 173.440 173.440 173.962 -0.522 RESID 295 (K): CA 52.560 52.560 53.660 -1.100 RESID 295 (K): CB 34.220 34.220 34.863 -0.643 RESID 295 (K): H 8.050 8.050 7.957 0.093 RESID 296 (Y): N 116.060 116.060 120.763 -4.703 RESID 296 (Y): HA 4.570 4.570 4.699 -0.129 RESID 296 (Y): C 175.320 175.320 175.161 0.159 RESID 296 (Y): CA 56.590 56.590 56.863 -0.273 RESID 296 (Y): CB 41.950 41.950 41.140 0.810 RESID 296 (Y): H 7.500 7.500 8.005 -0.505 RESID 297 (F): N 117.800 117.800 120.133 -2.333 RESID 297 (F): HA 4.600 4.600 4.871 -0.271 RESID 297 (F): C 175.140 175.140 174.987 0.153 RESID 297 (F): CA 57.200 57.200 56.962 0.238 RESID 297 (F): CB 41.890 41.890 41.825 0.065 RESID 297 (F): H 9.210 9.210 8.593 0.617 RESID 298 (I): N 120.690 120.690 120.962 -0.272 RESID 298 (I): HA 4.230 4.230 4.195 0.035 RESID 298 (I): C 174.580 174.580 175.732 -1.152 RESID 298 (I): CA 62.530 62.530 63.150 -0.620 RESID 298 (I): CB 38.650 38.650 39.111 -0.460 RESID 298 (I): H 8.070 8.070 8.384 -0.314 RESID 299 (D): N 114.350 114.350 118.897 -4.547 RESID 299 (D): HA 4.580 4.580 5.056 -0.476 RESID 299 (D): C 175.880 175.880 176.939 -1.059 RESID 299 (D): CA 52.640 52.640 52.517 0.123 RESID 299 (D): CB 42.550 42.550 43.492 -0.942 RESID 299 (D): H 7.600 7.600 7.890 -0.290 RESID 300 (K): N 118.010 118.010 122.820 -4.810 RESID 300 (K): HA 3.800 3.800 3.931 -0.131 RESID 300 (K): C 178.380 178.380 178.505 -0.125 RESID 300 (K): CA 60.200 60.200 60.242 -0.042 RESID 300 (K): CB 32.770 32.770 32.161 0.609 RESID 300 (K): H 8.440 8.440 8.700 -0.260 RESID 301 (Q): N 121.140 121.140 117.369 3.771 RESID 301 (Q): HA 3.750 3.750 3.985 -0.235 RESID 301 (Q): C 177.530 177.530 178.395 -0.865 RESID 301 (Q): CA 59.010 59.010 59.128 -0.118 RESID 301 (Q): CB 27.190 27.190 28.364 -1.174 RESID 301 (Q): H 8.310 8.310 8.766 -0.456 RESID 302 (M): N 118.760 118.760 118.294 0.466 RESID 302 (M): HA 4.360 4.360 4.229 0.131 RESID 302 (M): C 179.810 179.810 178.529 1.281 RESID 302 (M): CA 59.070 59.070 59.017 0.053 RESID 302 (M): CB 33.320 33.320 32.571 0.749 RESID 302 (M): H 8.570 8.570 7.802 0.768 RESID 303 (L): N 120.450 120.450 120.204 0.246 RESID 303 (L): HA 4.020 4.020 3.422 0.598 RESID 303 (L): CA 57.170 57.170 57.999 -0.829 RESID 303 (L): CB 41.060 41.060 41.397 -0.337 RESID 303 (L): H 7.450 7.450 7.559 -0.109 RESID 304 (R): N 121.480 121.480 119.616 1.864 RESID 304 (R): HA 3.770 3.770 3.882 -0.112 RESID 304 (R): C 178.660 178.660 178.094 0.566 RESID 304 (R): CA 60.550 60.550 60.158 0.392 RESID 304 (R): CB 30.120 30.120 30.009 0.111 RESID 304 (R): H 8.800 8.800 7.808 0.992 RESID 305 (D): N 118.130 118.130 119.013 -0.883 RESID 305 (D): HA 4.280 4.280 4.380 -0.100 RESID 305 (D): C 178.250 178.250 178.098 0.152 RESID 305 (D): CA 57.360 57.360 57.471 -0.111 RESID 305 (D): CB 40.250 40.250 40.503 -0.253 RESID 305 (D): H 8.250 8.250 7.874 0.376 RESID 306 (F): N 121.250 121.250 119.387 1.863 RESID 306 (F): HA 4.330 4.330 4.393 -0.063 RESID 306 (F): CA 60.980 60.980 60.873 0.107 RESID 306 (F): CB 41.100 41.100 39.948 1.152 RESID 306 (F): H 7.680 7.680 7.818 -0.138 RESID 307 (V): N 110.960 110.960 116.306 -5.346 RESID 307 (V): HA 3.750 3.750 3.516 0.234 RESID 307 (V): C 176.940 176.940 177.891 -0.951 RESID 307 (V): CA 63.940 63.940 65.897 -1.957 RESID 307 (V): CB 31.170 31.170 31.395 -0.225 RESID 307 (V): H 8.370 8.370 8.235 0.135 RESID 308 (T): N 114.140 114.140 114.143 -0.003 RESID 308 (T): HA 3.670 3.670 4.060 -0.390 RESID 308 (T): C 175.240 175.240 175.956 -0.716 RESID 308 (T): CA 66.450 66.450 65.300 1.150 RESID 308 (T): CB 69.140 69.140 68.313 0.827 RESID 308 (T): H 7.520 7.520 7.937 -0.417 RESID 309 (T): N 106.190 106.190 112.170 -5.980 RESID 309 (T): HA 4.380 4.380 4.403 -0.023 RESID 309 (T): CA 60.830 60.830 61.701 -0.871 RESID 309 (T): CB 68.580 68.580 69.811 -1.230 RESID 309 (T): H 6.740 6.740 7.590 -0.850 RESID 310 (R): N 123.090 123.090 122.392 0.698 RESID 310 (R): HA 4.730 4.730 4.780 -0.050 RESID 310 (R): C 173.670 173.670 174.115 -0.445 RESID 310 (R): CA 53.070 53.070 54.099 -1.029 RESID 310 (R): CB 31.480 31.480 31.408 0.072 RESID 310 (R): H 7.290 7.290 7.918 -0.628 RESID 311 (P): HA 4.010 4.010 4.198 -0.188 RESID 311 (P): CA 65.900 65.900 65.736 0.164 RESID 311 (P): CB 32.260 32.260 31.776 0.484 RESID 312 (A): HA 3.950 3.950 4.184 -0.234 RESID 312 (A): CA 55.080 55.080 54.845 0.235 RESID 312 (A): CB 17.890 17.890 18.209 -0.319 RESID 313 (L): N 119.020 119.020 119.708 -0.688 RESID 313 (L): HA 3.960 3.960 4.039 -0.079 RESID 313 (L): C 178.170 178.170 178.279 -0.109 RESID 313 (L): CA 56.670 56.670 57.617 -0.947 RESID 313 (L): CB 42.860 42.860 41.889 0.971 RESID 313 (L): H 7.290 7.290 7.912 -0.622 RESID 314 (K): N 120.940 120.940 120.114 0.826 RESID 314 (K): HA 3.350 3.350 3.839 -0.489 RESID 314 (K): C 177.990 177.990 178.753 -0.763 RESID 314 (K): CA 60.450 60.450 60.189 0.261 RESID 314 (K): CB 31.270 31.270 32.321 -1.051 RESID 314 (K): H 8.420 8.420 7.606 0.814 RESID 315 (E): N 115.500 115.500 118.656 -3.156 RESID 315 (E): HA 3.880 3.880 3.977 -0.097 RESID 315 (E): C 178.490 178.490 179.290 -0.800 RESID 315 (E): CA 58.770 58.770 59.085 -0.315 RESID 315 (E): CB 29.200 29.200 29.572 -0.372 RESID 315 (E): H 7.770 7.770 7.805 -0.035 RESID 316 (L): N 116.930 116.930 119.806 -2.876 RESID 316 (L): HA 4.060 4.060 4.044 0.016 RESID 316 (L): C 179.160 179.160 178.537 0.623 RESID 316 (L): CA 56.930 56.930 57.666 -0.736 RESID 316 (L): CB 43.100 43.100 42.263 0.837 RESID 316 (L): H 7.140 7.140 7.536 -0.396 RESID 317 (L): N 113.750 113.750 116.252 -2.502 RESID 317 (L): HA 4.330 4.330 4.176 0.154 RESID 317 (L): C 176.930 176.930 178.028 -1.098 RESID 317 (L): CA 54.360 54.360 55.504 -1.144 RESID 317 (L): CB 43.060 43.060 41.462 1.598 RESID 317 (L): H 7.600 7.600 7.843 -0.243 RESID 318 (K): N 119.880 119.880 121.483 -1.603 RESID 318 (K): HA 3.790 3.790 3.816 -0.026 RESID 318 (K): C 177.570 177.570 178.020 -0.450 RESID 318 (K): CA 60.640 60.640 60.386 0.254 RESID 318 (K): CB 31.770 31.770 32.177 -0.407 RESID 318 (K): H 7.750 7.750 8.217 -0.467 RESID 319 (E): N 118.990 118.990 117.426 1.564 RESID 319 (E): HA 4.110 4.110 4.096 0.014 RESID 319 (E): C 179.240 179.240 179.110 0.130 RESID 319 (E): CA 58.860 58.860 58.917 -0.057 RESID 319 (E): CB 28.880 28.880 29.257 -0.377 RESID 319 (E): H 8.110 8.110 8.679 -0.569 RESID 320 (A): N 122.960 122.960 123.568 -0.608 RESID 320 (A): HA 4.080 4.080 4.158 -0.078 RESID 320 (A): C 178.910 178.910 179.269 -0.359 RESID 320 (A): CA 53.900 53.900 54.638 -0.738 RESID 320 (A): CB 18.470 18.470 18.480 -0.010 RESID 320 (A): H 8.080 8.080 7.403 0.677 RESID 321 (L): N 115.230 115.230 115.095 0.135 RESID 321 (L): HA 4.220 4.220 4.124 0.096 RESID 321 (L): C 175.960 175.960 176.336 -0.376 RESID 321 (L): CA 54.110 54.110 54.868 -0.758 RESID 321 (L): CB 42.890 42.890 41.823 1.067 RESID 321 (L): H 7.950 7.950 7.873 0.077 RESID 322 (N): N 118.980 118.980 116.604 2.376 RESID 322 (N): HA 4.450 4.450 4.326 0.124 RESID 322 (N): CA 53.940 53.940 54.066 -0.126 RESID 322 (N): CB 37.720 37.720 37.084 0.636 RESID 322 (N): H 7.790 7.790 7.648 0.142 RESID 323 (M): CA 56.300 56.300 56.502 -0.202 RESID 323 (M): CB 32.660 32.660 31.735 0.925 RESID 324 (E): N 120.680 120.680 124.395 -3.715 RESID 324 (E): HA 4.110 4.110 4.305 -0.195 RESID 324 (E): CA 56.550 56.550 57.279 -0.729 RESID 324 (E): CB 29.550 29.550 30.295 -0.745 RESID 324 (E): H 8.420 8.420 8.730 -0.310 RESID 325 (R): CA 55.770 55.770 55.672 0.098 RESID 325 (R): CB 30.930 30.930 32.205 -1.275 RESID 326 (N): N 124.770 124.770 120.478 4.292 RESID 326 (N): CA 54.590 54.590 52.827 1.763 RESID 326 (N): H 7.990 7.990 8.597 -0.607 RESID 327 (N): HA 4.580 4.580 4.553 0.027 RESID 327 (N): CA 53.390 53.390 54.883 -1.493 RESID 327 (N): CB 38.720 38.720 38.820 -0.100 RESID 328 (R): N 125.770 125.770 116.371 9.399 RESID 328 (R): HA 4.010 4.010 4.528 -0.518 RESID 328 (R): CA 57.290 57.290 55.650 1.641 RESID 328 (R): CB 31.260 31.260 31.875 -0.615 RESID 328 (R): H 7.780 7.780 7.766 0.014 N HA C CA CB H RESID 157 (N): ----- -0.722 0.751 1.098 -1.177 ----- RESID 158 (L): -1.863 -0.195 ----- 0.643 -2.739 -0.330 RESID 159 (R): ----- 0.568 -0.203 -0.980 1.404 ----- RESID 160 (L): -4.829 0.268 2.128 -1.176 -1.547 0.928 RESID 161 (I): 1.491 -0.224 0.256 1.044 0.619 0.775 RESID 162 (G): 1.448 ----- 1.012 -0.149 ----- 0.132 RESID 163 (V): 4.561 -0.533 ----- 1.130 -1.392 0.742 RESID 164 (P): ----- -0.378 ----- 0.785 -0.030 ----- RESID 165 (E): 3.000 -0.304 -0.033 0.907 -1.489 0.131 RESID 166 (S): 1.492 -0.271 ----- 0.726 0.100 -0.090 RESID 167 (D): ----- -0.220 ----- -0.457 -0.019 ----- RESID 168 (V): 0.024 -0.241 -0.393 -0.131 -0.004 0.283 RESID 169 (E): 3.468 -0.228 -1.590 0.498 0.842 0.238 RESID 170 (N): 0.144 -0.039 ----- -0.891 -1.175 -0.753 RESID 171 (G): ----- ----- ----- 0.322 ----- ----- RESID 172 (T): -0.608 0.002 -0.927 -1.040 0.312 -0.100 RESID 173 (K): 0.159 0.057 0.495 -1.008 0.118 0.223 RESID 174 (L): 1.199 -0.066 -0.769 0.099 0.505 0.241 RESID 175 (E): 1.156 -0.227 -0.374 0.721 -0.402 0.482 RESID 176 (N): 0.944 -0.139 -0.614 -0.239 -0.046 0.050 RESID 177 (T): 1.630 -0.043 -0.944 0.212 -0.594 0.169 RESID 178 (L): -0.078 -0.085 ----- -0.759 -1.255 0.121 RESID 179 (Q): -0.284 0.007 0.267 -0.146 -1.080 0.053 RESID 180 (D): 0.764 -0.060 0.462 -0.251 -0.829 0.377 RESID 181 (I): 0.674 -0.253 0.946 0.325 0.154 0.484 RESID 182 (I): 2.912 -0.057 -1.020 0.600 0.049 0.767 RESID 183 (Q): 0.257 -0.315 -1.065 0.110 -0.402 0.690 RESID 184 (E): -2.360 -0.200 -1.038 -0.693 0.067 0.124 RESID 185 (N): -1.656 -0.262 -1.148 1.077 0.845 -0.458 RESID 186 (F): -2.236 0.403 ----- -1.185 0.902 0.384 RESID 187 (P): ----- -0.100 ----- -0.751 -0.600 ----- RESID 188 (N): ----- -0.048 ----- -0.560 -0.610 ----- RESID 189 (L): 1.322 0.093 -0.197 -0.950 0.041 0.122 RESID 190 (A): -1.133 0.025 -0.927 -1.163 0.356 -0.007 RESID 191 (R): -2.003 0.042 -1.961 -1.147 0.042 -0.377 RESID 192 (Q): -1.342 0.008 -1.469 -1.269 0.111 -0.082 RESID 193 (A): 2.348 0.141 ----- -0.344 2.154 0.019 RESID 194 (N): ----- -0.257 ----- 0.003 -0.654 ----- RESID 195 (V): -0.797 -0.428 -0.811 0.819 -0.468 0.499 RESID 196 (Q): -2.421 -0.299 1.156 0.871 -0.254 -0.222 RESID 197 (I): 1.383 -0.291 -1.001 0.209 0.360 0.107 RESID 198 (Q): 0.235 -0.121 -0.346 -0.753 0.046 0.365 RESID 199 (E): -1.124 -0.156 -0.920 -0.692 0.293 0.002 RESID 200 (I): -1.258 0.210 -1.624 -0.596 0.420 -0.291 RESID 201 (Q): -4.198 -0.103 1.177 0.343 -0.891 0.049 RESID 202 (R): -1.099 0.194 -0.156 -0.226 -0.715 0.251 RESID 203 (T): -2.273 -0.380 ----- -1.338 0.507 -0.267 RESID 204 (P): ----- 0.146 ----- -0.002 1.037 ----- RESID 205 (Q): ----- -0.118 ----- -1.006 0.729 ----- RESID 206 (R): 1.680 0.164 ----- -1.966 1.328 -0.582 RESID 207 (Y): ----- -0.355 ----- 1.047 0.716 ----- RESID 210 (R): ----- ----- ----- 1.997 -1.269 ----- RESID 211 (R): ----- ----- ----- 0.229 -1.041 ----- RESID 212 (A): ----- -0.036 ----- 0.009 0.437 ----- RESID 213 (T): -2.176 0.162 ----- -1.584 0.516 -0.176 RESID 214 (P): ----- 0.039 ----- -0.419 0.201 ----- RESID 215 (R): 1.921 -0.131 1.893 0.087 -0.033 0.879 RESID 216 (H): 5.178 -0.058 ----- -0.203 -0.127 1.041 RESID 217 (I): -0.929 0.158 ----- -1.212 1.605 -0.007 RESID 218 (I): -2.482 0.055 0.156 0.134 0.674 0.416 RESID 219 (V): -1.049 0.045 -1.515 -0.632 1.408 0.171 RESID 220 (R): 0.271 -0.219 0.537 -0.157 0.372 0.218 RESID 221 (F): 2.395 0.023 -1.099 0.343 0.225 0.784 RESID 222 (T): -2.511 -0.420 -0.199 0.183 -0.804 -0.123 RESID 223 (K): -2.721 0.092 ----- -0.009 0.864 -0.212 RESID 224 (V): ----- 0.139 ----- -0.925 0.268 ----- RESID 225 (E): 0.274 0.072 -1.070 -0.390 -0.210 0.532 RESID 226 (M): -1.427 -0.139 -0.838 -1.480 -1.058 0.141 RESID 227 (K): 0.283 0.047 -0.958 -0.062 -0.810 -0.579 RESID 228 (E): -2.334 -0.115 0.792 -0.525 -0.548 -0.074 RESID 229 (K): -0.509 -0.153 0.822 0.516 0.342 0.360 RESID 230 (M): -0.432 -0.216 -1.115 -0.228 -0.731 0.267 RESID 231 (L): -0.400 -0.030 0.516 -0.240 0.067 0.112 RESID 232 (R): -0.185 -0.072 -0.005 -0.174 -0.352 0.221 RESID 233 (A): 0.484 -0.054 1.217 -0.267 -0.894 -0.113 RESID 234 (A): -0.535 -0.414 0.479 0.110 0.677 0.337 RESID 235 (R): 1.104 -0.015 0.386 -0.238 -0.683 0.145 RESID 236 (E): -0.094 -0.190 -0.842 -0.338 -0.286 0.247 RESID 237 (K): 0.742 0.079 0.275 0.441 0.551 -0.108 RESID 238 (G): 0.622 ----- -0.879 0.607 ----- -0.205 RESID 239 (R): 0.817 -0.164 -0.352 0.089 -0.411 -0.410 RESID 240 (V): -0.394 -0.494 0.222 -0.338 -0.432 0.163 RESID 241 (T): -1.410 0.051 0.577 -0.251 0.899 0.479 RESID 242 (L): -4.848 -0.158 ----- 0.023 -0.192 0.002 RESID 243 (K): ----- -0.148 ----- -1.266 -2.091 2.408 RESID 244 (G): 24.889 ----- -0.622 -0.023 ----- 0.605 RESID 245 (K): 1.266 -0.105 ----- -0.338 -0.605 0.067 RESID 246 (P): ----- 0.081 ----- 0.764 0.272 ----- RESID 247 (I): 0.997 -0.022 -0.352 0.336 0.031 0.196 RESID 248 (R): -1.733 -0.093 -0.568 -0.106 -0.009 0.192 RESID 249 (L): 0.614 -0.110 -1.163 -0.182 -0.431 0.011 RESID 250 (T): 0.674 -0.142 -0.496 -1.220 -0.259 0.256 RESID 251 (V): 3.176 0.030 -0.005 1.580 -0.505 -0.055 RESID 252 (D): ----- -0.328 ----- 0.767 1.754 ----- RESID 254 (S): ----- -0.408 ----- -0.043 -0.811 ----- RESID 255 (A): ----- -0.087 ----- 0.008 -0.541 ----- RESID 256 (E): 0.319 -0.062 -0.093 -0.178 -0.271 0.014 RESID 257 (T): 2.822 -0.050 -0.636 -0.303 -0.109 -0.208 RESID 258 (L): 1.097 -0.041 ----- -0.246 0.101 0.366 RESID 259 (Q): 0.415 0.033 -0.610 -0.599 -1.096 0.184 RESID 260 (A): 0.121 -0.067 0.469 -0.170 -0.165 0.044 RESID 261 (R): -1.024 -0.273 0.491 1.653 -0.187 0.184 RESID 262 (R): 3.202 -0.194 0.650 0.458 -0.215 0.084 RESID 263 (E): -2.123 -0.110 -0.617 -0.799 0.125 0.169 RESID 264 (W): -4.402 0.247 -0.931 -0.680 2.831 -0.747 RESID 265 (G): -1.271 ----- -0.582 1.068 ----- -0.107 RESID 266 (P): ----- 0.042 ----- -0.201 0.695 ----- RESID 267 (I): 0.049 -0.292 -1.608 0.030 0.861 -0.133 RESID 268 (F): 0.310 -0.551 -0.621 -0.194 0.653 0.720 RESID 269 (N): -2.580 -0.132 0.050 -0.106 -0.214 0.491 RESID 270 (I): 0.135 0.103 -0.446 -0.758 1.042 -0.486 RESID 271 (L): -2.461 0.174 0.230 -0.966 0.104 0.033 RESID 272 (K): 0.444 -0.006 1.522 -1.465 0.126 0.978 RESID 273 (E): 0.984 -0.124 -1.181 -0.335 -0.281 0.088 RESID 274 (K): -1.326 -0.082 -0.803 -1.712 -1.232 -0.177 RESID 275 (N): -3.489 0.252 -0.131 0.485 -0.430 -0.551 RESID 276 (F): -1.994 -0.135 -2.593 0.137 -0.834 -0.178 RESID 277 (Q): -1.629 -0.197 -1.660 0.078 -0.029 0.042 RESID 278 (P): ----- 0.605 ----- -0.958 1.174 ----- RESID 279 (R): -4.139 -0.531 -0.218 0.079 -0.354 0.062 RESID 280 (I): 2.087 -0.144 -0.324 0.029 -0.864 0.186 RESID 281 (S): 2.628 -0.155 -0.470 0.517 -0.531 0.670 RESID 282 (Y): -3.952 0.100 ----- -1.031 0.029 -0.264 RESID 283 (P): ----- 0.231 ----- 0.689 0.247 ----- RESID 284 (A): 8.500 -0.169 -0.322 -0.067 -0.077 0.389 RESID 285 (K): 2.166 0.391 0.463 -0.154 -0.228 0.885 RESID 286 (L): 1.442 0.036 0.277 0.110 -1.757 0.012 RESID 287 (S): -0.276 0.406 0.754 -0.789 1.558 0.626 RESID 288 (F): -5.253 -0.641 -1.288 0.487 -3.196 -0.087 RESID 289 (I): -2.081 -0.373 0.553 -0.435 -1.197 0.410 RESID 290 (S): -0.180 0.021 -0.391 -0.062 -1.740 -0.009 RESID 291 (E): 1.766 -0.217 0.398 0.207 -2.051 0.247 RESID 292 (G): 25.638 ----- ----- 0.412 ----- 0.364 RESID 293 (E): -0.771 -0.145 -1.329 -0.691 0.924 -0.567 RESID 294 (I): 1.033 -0.530 -1.303 0.383 -1.045 -0.129 RESID 295 (K): 1.106 -0.334 -0.522 -1.100 -0.643 0.093 RESID 296 (Y): -4.703 -0.129 0.159 -0.273 0.810 -0.505 RESID 297 (F): -2.333 -0.271 0.153 0.238 0.065 0.617 RESID 298 (I): -0.272 0.035 -1.152 -0.620 -0.460 -0.314 RESID 299 (D): -4.547 -0.476 -1.059 0.123 -0.942 -0.290 RESID 300 (K): -4.810 -0.131 -0.125 -0.042 0.609 -0.260 RESID 301 (Q): 3.771 -0.235 -0.865 -0.118 -1.174 -0.456 RESID 302 (M): 0.466 0.131 1.281 0.053 0.749 0.768 RESID 303 (L): 0.246 0.598 ----- -0.829 -0.337 -0.109 RESID 304 (R): 1.864 -0.112 0.566 0.392 0.111 0.992 RESID 305 (D): -0.883 -0.100 0.152 -0.111 -0.253 0.376 RESID 306 (F): 1.863 -0.063 ----- 0.107 1.152 -0.138 RESID 307 (V): -5.346 0.234 -0.951 -1.957 -0.225 0.135 RESID 308 (T): -0.003 -0.390 -0.716 1.150 0.827 -0.417 RESID 309 (T): -5.980 -0.023 ----- -0.871 -1.230 -0.850 RESID 310 (R): 0.698 -0.050 -0.445 -1.029 0.072 -0.628 RESID 311 (P): ----- -0.188 ----- 0.164 0.484 ----- RESID 312 (A): ----- -0.234 ----- 0.235 -0.319 ----- RESID 313 (L): -0.688 -0.079 -0.109 -0.947 0.971 -0.622 RESID 314 (K): 0.826 -0.489 -0.763 0.261 -1.051 0.814 RESID 315 (E): -3.156 -0.097 -0.800 -0.315 -0.372 -0.035 RESID 316 (L): -2.876 0.016 0.623 -0.736 0.837 -0.396 RESID 317 (L): -2.502 0.154 -1.098 -1.144 1.598 -0.243 RESID 318 (K): -1.603 -0.026 -0.450 0.254 -0.407 -0.467 RESID 319 (E): 1.564 0.014 0.130 -0.057 -0.377 -0.569 RESID 320 (A): -0.608 -0.078 -0.359 -0.738 -0.010 0.677 RESID 321 (L): 0.135 0.096 -0.376 -0.758 1.067 0.077 RESID 322 (N): 2.376 0.124 ----- -0.126 0.636 0.142 RESID 323 (M): ----- ----- ----- -0.202 0.925 ----- RESID 324 (E): -3.715 -0.195 ----- -0.729 -0.745 -0.310 RESID 325 (R): ----- ----- ----- 0.098 -1.275 ----- RESID 326 (N): 4.292 ----- ----- 1.763 ----- -0.607 RESID 327 (N): ----- 0.027 ----- -1.493 -0.100 ----- RESID 328 (R): 9.399 -0.518 ----- 1.641 -0.615 0.014 DATA CS_STAT_INFO N RMS: 3.881 ppm Count: 140 Average Difference: -0.150 +/- 3.892 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 172 Average Difference: 0.073 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 117 Average Difference: 0.292 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.745 ppm Count: 170 Average Difference: 0.154 +/- 0.731 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 162 Average Difference: 0.096 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 141 Average Difference: -0.103 +/- 0.449 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.034 0.236 RESID 157 (N): HA 5.120 5.120 5.913 -0.793 RESID 157 (N): C 175.250 175.250 174.321 0.929 RESID 157 (N): CA 52.680 52.680 52.878 -0.198 RESID 157 (N): CB 40.270 40.270 41.917 -1.647 RESID 158 (L): N 120.760 120.760 122.988 -2.228 RESID 158 (L): HA 4.630 4.630 4.724 -0.094 RESID 158 (L): CA 54.780 54.780 53.619 1.161 RESID 158 (L): CB 44.390 44.390 46.508 -2.118 RESID 158 (L): H 8.760 8.760 9.123 -0.363 RESID 159 (R): HA 5.330 5.330 4.727 0.603 RESID 159 (R): C 174.330 174.330 174.567 -0.237 RESID 159 (R): CA 54.020 54.020 54.948 -0.928 RESID 159 (R): CB 33.450 33.450 31.895 1.555 RESID 160 (L): N 122.550 122.550 127.236 -4.686 RESID 160 (L): HA 5.050 5.050 4.772 0.278 RESID 160 (L): C 176.470 176.470 174.360 2.110 RESID 160 (L): CA 52.990 52.990 54.182 -1.192 RESID 160 (L): CB 43.380 43.380 44.954 -1.574 RESID 160 (L): H 9.360 9.360 8.389 0.971 RESID 161 (I): N 127.980 127.980 126.426 1.554 RESID 161 (I): HA 3.920 3.920 4.161 -0.241 RESID 161 (I): C 175.320 175.320 175.073 0.247 RESID 161 (I): CA 61.620 61.620 60.609 1.011 RESID 161 (I): CB 40.410 40.410 39.663 0.747 RESID 161 (I): H 9.240 9.240 8.483 0.757 RESID 162 (G): N 115.560 115.560 114.232 1.328 RESID 162 (G): C 174.730 174.730 173.725 1.005 RESID 162 (G): CA 44.590 44.590 44.727 -0.137 RESID 162 (G): H 8.920 8.920 8.804 0.116 RESID 163 (V): N 125.950 125.950 121.409 4.541 RESID 163 (V): HA 3.840 3.840 4.378 -0.538 RESID 163 (V): CA 60.420 60.420 59.306 1.114 RESID 163 (V): CB 30.810 30.810 32.208 -1.398 RESID 163 (V): H 8.840 8.840 8.096 0.744 RESID 164 (P): HA 4.050 4.050 4.452 -0.402 RESID 164 (P): CA 63.600 63.600 62.694 0.906 RESID 164 (P): CB 32.150 32.150 32.094 0.056 RESID 165 (E): N 123.600 123.600 120.203 3.397 RESID 165 (E): HA 4.270 4.270 4.574 -0.304 RESID 165 (E): C 176.190 176.190 176.686 -0.496 RESID 165 (E): CA 56.420 56.420 55.751 0.669 RESID 165 (E): CB 29.980 29.980 31.369 -1.389 RESID 165 (E): H 8.650 8.650 8.422 0.228 RESID 166 (S): N 117.060 117.060 116.720 0.340 RESID 166 (S): HA 4.520 4.520 4.729 -0.209 RESID 166 (S): CA 57.080 57.080 57.045 0.035 RESID 166 (S): CB 64.540 64.540 65.124 -0.584 RESID 166 (S): H 8.570 8.570 8.697 -0.127 RESID 167 (D): HA 4.240 4.240 4.428 -0.188 RESID 167 (D): CA 55.900 55.900 56.337 -0.437 RESID 167 (D): CB 40.350 40.350 40.267 0.083 RESID 168 (V): N 114.670 114.670 114.522 0.148 RESID 168 (V): HA 4.110 4.110 4.322 -0.212 RESID 168 (V): C 175.330 175.330 175.643 -0.313 RESID 168 (V): CA 60.990 60.990 61.117 -0.127 RESID 168 (V): CB 31.920 31.920 31.782 0.138 RESID 168 (V): H 7.670 7.670 7.367 0.303 RESID 169 (E): N 124.450 124.450 121.335 3.115 RESID 169 (E): HA 3.900 3.900 4.154 -0.254 RESID 169 (E): C 174.200 174.200 175.545 -1.345 RESID 169 (E): CA 57.700 57.700 57.415 0.285 RESID 169 (E): CB 31.530 31.530 30.779 0.751 RESID 169 (E): H 7.900 7.900 7.627 0.273 RESID 170 (N): N 121.180 121.180 121.457 -0.277 RESID 170 (N): HA 4.810 4.810 4.832 -0.022 RESID 170 (N): CA 51.390 51.390 52.309 -0.919 RESID 170 (N): CB 39.120 39.120 40.188 -1.067 RESID 170 (N): H 7.230 7.230 7.981 -0.751 RESID 171 (G): CA 47.640 47.640 47.301 0.339 RESID 172 (T): N 117.710 117.710 118.268 -0.558 RESID 172 (T): HA 3.940 3.940 3.925 0.015 RESID 172 (T): C 175.870 175.870 176.815 -0.945 RESID 172 (T): CA 65.440 65.440 66.453 -1.013 RESID 172 (T): CB 68.690 68.690 68.290 0.400 RESID 172 (T): H 7.810 7.810 7.932 -0.122 RESID 173 (K): N 122.140 122.140 121.912 0.228 RESID 173 (K): HA 4.090 4.090 4.031 0.059 RESID 173 (K): C 179.550 179.550 179.055 0.495 RESID 173 (K): CA 58.490 58.490 59.539 -1.049 RESID 173 (K): CB 32.340 32.340 32.235 0.105 RESID 173 (K): H 8.060 8.060 7.918 0.142 RESID 174 (L): N 121.140 121.140 119.765 1.375 RESID 174 (L): HA 3.880 3.880 3.948 -0.068 RESID 174 (L): C 178.410 178.410 179.225 -0.815 RESID 174 (L): CA 58.160 58.160 57.981 0.179 RESID 174 (L): CB 42.330 42.330 41.716 0.614 RESID 174 (L): H 8.220 8.220 7.959 0.261 RESID 175 (E): N 119.870 119.870 118.528 1.342 RESID 175 (E): HA 3.640 3.640 3.868 -0.228 RESID 175 (E): C 178.860 178.860 179.280 -0.420 RESID 175 (E): CA 60.410 60.410 59.741 0.669 RESID 175 (E): CB 28.870 28.870 29.156 -0.286 RESID 175 (E): H 8.440 8.440 7.947 0.493 RESID 176 (N): N 118.290 118.290 118.312 -0.022 RESID 176 (N): HA 4.330 4.330 4.450 -0.120 RESID 176 (N): C 177.110 177.110 177.780 -0.670 RESID 176 (N): CA 55.810 55.810 56.214 -0.404 RESID 176 (N): CB 37.860 37.860 38.601 -0.741 RESID 176 (N): H 8.100 8.100 8.028 0.072 RESID 177 (T): N 119.380 119.380 117.878 1.502 RESID 177 (T): HA 3.880 3.880 4.104 -0.224 RESID 177 (T): C 175.580 175.580 176.491 -0.911 RESID 177 (T): CA 66.790 66.790 66.903 -0.113 RESID 177 (T): CB 67.950 67.950 68.584 -0.634 RESID 177 (T): H 8.260 8.260 8.161 0.099 RESID 178 (L): N 121.970 121.970 121.676 0.294 RESID 178 (L): HA 3.900 3.900 4.006 -0.106 RESID 178 (L): CA 57.640 57.640 58.481 -0.841 RESID 178 (L): CB 40.560 40.560 41.717 -1.157 RESID 178 (L): H 7.850 7.850 7.657 0.193 RESID 179 (Q): N 118.290 118.290 118.359 -0.069 RESID 179 (Q): HA 3.950 3.950 3.954 -0.004 RESID 179 (Q): C 178.520 178.520 178.478 0.042 RESID 179 (Q): CA 58.960 58.960 59.040 -0.080 RESID 179 (Q): CB 27.090 27.090 27.987 -0.897 RESID 179 (Q): H 7.930 7.930 7.791 0.139 RESID 180 (D): N 121.570 121.570 120.509 1.061 RESID 180 (D): HA 4.300 4.300 4.376 -0.076 RESID 180 (D): C 179.320 179.320 178.818 0.502 RESID 180 (D): CA 57.470 57.470 57.464 0.006 RESID 180 (D): CB 39.560 39.560 40.425 -0.865 RESID 180 (D): H 8.450 8.450 8.036 0.414 RESID 181 (I): N 121.280 121.280 120.626 0.654 RESID 181 (I): HA 3.340 3.340 3.624 -0.284 RESID 181 (I): C 179.000 179.000 178.179 0.821 RESID 181 (I): CA 65.760 65.760 65.364 0.396 RESID 181 (I): CB 38.060 38.060 37.890 0.170 RESID 181 (I): H 8.150 8.150 7.731 0.419 RESID 182 (I): N 122.660 122.660 119.764 2.896 RESID 182 (I): HA 3.630 3.630 3.751 -0.121 RESID 182 (I): C 177.360 177.360 178.402 -1.042 RESID 182 (I): CA 66.280 66.280 65.714 0.566 RESID 182 (I): CB 37.650 37.650 37.599 0.051 RESID 182 (I): H 8.330 8.330 7.589 0.741 RESID 183 (Q): N 118.280 118.280 118.003 0.277 RESID 183 (Q): HA 3.700 3.700 4.019 -0.319 RESID 183 (Q): C 177.200 177.200 178.205 -1.005 RESID 183 (Q): CA 58.800 58.800 58.681 0.119 RESID 183 (Q): CB 28.150 28.150 28.560 -0.410 RESID 183 (Q): H 8.500 8.500 7.796 0.704 RESID 184 (E): N 116.240 116.240 118.776 -2.536 RESID 184 (E): HA 3.870 3.870 4.057 -0.187 RESID 184 (E): C 176.710 176.710 177.982 -1.272 RESID 184 (E): CA 58.080 58.080 58.907 -0.827 RESID 184 (E): CB 29.910 29.910 29.971 -0.061 RESID 184 (E): H 8.040 8.040 7.926 0.114 RESID 185 (N): N 111.370 111.370 113.262 -1.892 RESID 185 (N): HA 4.450 4.450 4.668 -0.218 RESID 185 (N): C 173.760 173.760 174.708 -0.948 RESID 185 (N): CA 54.800 54.800 53.623 1.177 RESID 185 (N): CB 41.800 41.800 40.631 1.169 RESID 185 (N): H 7.110 7.110 7.587 -0.477 RESID 186 (F): N 117.200 117.200 118.469 -1.269 RESID 186 (F): HA 5.490 5.490 5.083 0.407 RESID 186 (F): CA 52.530 52.530 54.018 -1.488 RESID 186 (F): CB 38.990 38.990 38.029 0.961 RESID 186 (F): H 8.490 8.490 8.107 0.383 RESID 187 (P): HA 4.140 4.140 4.239 -0.099 RESID 187 (P): CA 65.140 65.140 65.873 -0.733 RESID 187 (P): CB 31.470 31.470 32.032 -0.562 RESID 188 (N): HA 4.430 4.430 4.428 0.002 RESID 188 (N): CA 55.450 55.450 56.376 -0.926 RESID 188 (N): CB 37.420 37.420 37.799 -0.379 RESID 189 (L): N 121.260 121.260 120.743 0.517 RESID 189 (L): HA 4.060 4.060 3.966 0.094 RESID 189 (L): C 178.180 178.180 178.739 -0.559 RESID 189 (L): CA 56.850 56.850 57.912 -1.062 RESID 189 (L): CB 41.830 41.830 41.877 -0.047 RESID 189 (L): H 7.710 7.710 7.598 0.112 RESID 190 (A): N 120.060 120.060 121.269 -1.209 RESID 190 (A): HA 4.060 4.060 4.014 0.046 RESID 190 (A): C 178.270 178.270 179.158 -0.888 RESID 190 (A): CA 53.730 53.730 54.963 -1.233 RESID 190 (A): CB 18.650 18.650 18.346 0.304 RESID 190 (A): H 7.790 7.790 7.784 0.006 RESID 191 (R): N 115.850 115.850 117.783 -1.933 RESID 191 (R): HA 4.110 4.110 4.112 -0.002 RESID 191 (R): C 177.200 177.200 179.079 -1.879 RESID 191 (R): CA 57.280 57.280 58.342 -1.062 RESID 191 (R): CB 30.360 30.360 30.163 0.198 RESID 191 (R): H 7.490 7.490 7.751 -0.261 RESID 192 (Q): N 117.100 117.100 117.789 -0.689 RESID 192 (Q): HA 4.110 4.110 4.125 -0.015 RESID 192 (Q): C 175.680 175.680 177.144 -1.464 RESID 192 (Q): CA 56.530 56.530 56.904 -0.374 RESID 192 (Q): CB 29.280 29.280 28.955 0.325 RESID 192 (Q): H 7.740 7.740 7.729 0.011 RESID 193 (A): N 120.830 120.830 121.224 -0.394 RESID 193 (A): HA 4.160 4.160 4.003 0.157 RESID 193 (A): CA 52.540 52.540 52.749 -0.209 RESID 193 (A): CB 19.200 19.200 16.972 2.228 RESID 193 (A): H 7.920 7.920 7.931 -0.011 RESID 194 (N): HA 4.560 4.560 4.720 -0.160 RESID 194 (N): CA 53.010 53.010 52.607 0.403 RESID 194 (N): CB 38.280 38.280 38.822 -0.542 RESID 195 (V): N 119.820 119.820 120.609 -0.789 RESID 195 (V): HA 3.890 3.890 4.255 -0.365 RESID 195 (V): C 174.930 174.930 175.472 -0.542 RESID 195 (V): CA 62.620 62.620 61.961 0.659 RESID 195 (V): CB 31.960 31.960 32.397 -0.437 RESID 195 (V): H 8.180 8.180 7.652 0.528 RESID 196 (Q): N 124.940 124.940 126.561 -1.621 RESID 196 (Q): HA 4.470 4.470 4.663 -0.193 RESID 196 (Q): C 175.260 175.260 174.904 0.356 RESID 196 (Q): CA 55.150 55.150 54.588 0.562 RESID 196 (Q): CB 30.410 30.410 30.613 -0.203 RESID 196 (Q): H 8.130 8.130 8.713 -0.583 RESID 197 (I): N 125.340 125.340 124.918 0.422 RESID 197 (I): HA 3.940 3.940 4.237 -0.297 RESID 197 (I): C 175.050 175.050 175.499 -0.449 RESID 197 (I): CA 61.150 61.150 60.987 0.163 RESID 197 (I): CB 39.650 39.650 39.223 0.427 RESID 197 (I): H 8.900 8.900 8.765 0.135 RESID 198 (Q): N 126.980 126.980 128.587 -1.607 RESID 198 (Q): HA 4.180 4.180 4.289 -0.109 RESID 198 (Q): C 175.360 175.360 175.635 -0.275 RESID 198 (Q): CA 56.700 56.700 56.999 -0.299 RESID 198 (Q): CB 30.360 30.360 30.845 -0.485 RESID 198 (Q): H 9.020 9.020 8.638 0.382 RESID 199 (E): N 116.650 116.650 114.869 1.781 RESID 199 (E): HA 4.420 4.420 4.624 -0.204 RESID 199 (E): C 172.930 172.930 174.188 -1.258 RESID 199 (E): CA 55.470 55.470 55.620 -0.150 RESID 199 (E): CB 33.650 33.650 33.032 0.618 RESID 199 (E): H 7.570 7.570 7.613 -0.043 RESID 200 (I): N 122.690 122.690 122.030 0.660 RESID 200 (I): HA 5.050 5.050 4.864 0.186 RESID 200 (I): C 172.540 172.540 174.426 -1.886 RESID 200 (I): CA 59.770 59.770 60.413 -0.644 RESID 200 (I): CB 40.760 40.760 40.578 0.182 RESID 200 (I): H 8.460 8.460 8.757 -0.297 RESID 201 (Q): N 120.700 120.700 124.896 -4.196 RESID 201 (Q): HA 4.550 4.550 4.637 -0.087 RESID 201 (Q): C 174.830 174.830 173.352 1.478 RESID 201 (Q): CA 54.680 54.680 54.557 0.123 RESID 201 (Q): CB 32.480 32.480 33.625 -1.145 RESID 201 (Q): H 8.240 8.240 8.387 -0.147 RESID 202 (R): N 121.290 121.290 122.971 -1.681 RESID 202 (R): HA 4.890 4.890 4.657 0.233 RESID 202 (R): C 175.650 175.650 175.500 0.150 RESID 202 (R): CA 55.380 55.380 55.842 -0.462 RESID 202 (R): CB 30.700 30.700 31.889 -1.189 RESID 202 (R): H 8.790 8.790 8.561 0.229 RESID 203 (T): N 115.260 115.260 118.070 -2.810 RESID 203 (T): HA 4.560 4.560 4.942 -0.382 RESID 203 (T): CA 56.920 56.920 58.838 -1.918 RESID 203 (T): CB 71.090 71.090 71.157 -0.067 RESID 203 (T): H 8.110 8.110 8.613 -0.503 RESID 204 (P): HA 4.820 4.820 4.780 0.040 RESID 204 (P): CA 62.930 62.930 62.644 0.286 RESID 204 (P): CB 34.070 34.070 32.789 1.281 RESID 205 (Q): HA 3.870 3.870 4.005 -0.135 RESID 205 (Q): CA 58.040 58.040 59.314 -1.274 RESID 205 (Q): CB 28.940 28.940 28.730 0.210 RESID 206 (R): N 117.790 117.790 115.740 2.050 RESID 206 (R): HA 4.310 4.310 4.295 0.015 RESID 206 (R): CA 55.110 55.110 55.621 -0.511 RESID 206 (R): CB 31.260 31.260 30.372 0.888 RESID 206 (R): H 7.640 7.640 8.512 -0.872 RESID 207 (Y): HA 4.290 4.290 4.616 -0.326 RESID 207 (Y): CA 57.400 57.400 57.041 0.359 RESID 207 (Y): CB 38.950 38.950 38.712 0.238 RESID 210 (R): CA 58.800 58.800 57.688 1.112 RESID 210 (R): CB 29.770 29.770 30.702 -0.932 RESID 211 (R): CA 55.850 55.850 56.341 -0.491 RESID 211 (R): CB 30.960 30.960 30.554 0.406 RESID 212 (A): HA 4.180 4.180 4.331 -0.151 RESID 212 (A): CA 53.280 53.280 52.162 1.118 RESID 212 (A): CB 19.420 19.420 18.856 0.564 RESID 213 (T): N 110.780 110.780 113.767 -2.987 RESID 213 (T): HA 4.590 4.590 4.477 0.113 RESID 213 (T): CA 58.410 58.410 60.088 -1.678 RESID 213 (T): CB 69.580 69.580 68.985 0.595 RESID 213 (T): H 7.390 7.390 7.441 -0.051 RESID 214 (P): HA 4.430 4.430 4.454 -0.024 RESID 214 (P): CA 62.370 62.370 62.626 -0.256 RESID 214 (P): CB 32.860 32.860 32.673 0.187 RESID 215 (R): N 123.370 123.370 121.628 1.742 RESID 215 (R): HA 4.070 4.070 4.223 -0.153 RESID 215 (R): C 178.150 178.150 176.249 1.901 RESID 215 (R): CA 56.830 56.830 56.562 0.268 RESID 215 (R): CB 31.130 31.130 31.173 -0.043 RESID 215 (R): H 9.080 9.080 8.310 0.770 RESID 216 (H): N 122.770 122.770 117.656 5.114 RESID 216 (H): HA 4.680 4.680 4.745 -0.065 RESID 216 (H): CA 55.150 55.150 55.376 -0.226 RESID 216 (H): CB 32.350 32.350 32.491 -0.141 RESID 216 (H): H 8.970 8.970 7.968 1.002 RESID 217 (I): N 119.380 119.380 120.002 -0.622 RESID 217 (I): HA 4.560 4.560 4.393 0.167 RESID 217 (I): CA 59.680 59.680 60.806 -1.125 RESID 217 (I): CB 41.330 41.330 40.060 1.270 RESID 217 (I): H 8.240 8.240 8.232 0.008 RESID 218 (I): N 124.610 124.610 126.737 -2.127 RESID 218 (I): HA 4.890 4.890 4.843 0.047 RESID 218 (I): C 175.090 175.090 174.901 0.189 RESID 218 (I): CA 58.820 58.820 58.266 0.554 RESID 218 (I): CB 39.100 39.100 38.630 0.469 RESID 218 (I): H 8.990 8.990 8.572 0.418 RESID 219 (V): N 125.660 125.660 127.002 -1.342 RESID 219 (V): HA 4.370 4.370 4.233 0.137 RESID 219 (V): C 173.230 173.230 174.093 -0.863 RESID 219 (V): CA 60.060 60.060 60.846 -0.786 RESID 219 (V): CB 34.560 34.560 33.308 1.252 RESID 219 (V): H 8.790 8.790 8.575 0.215 RESID 220 (R): N 126.240 126.240 127.284 -1.044 RESID 220 (R): HA 4.670 4.670 4.844 -0.174 RESID 220 (R): C 175.790 175.790 174.624 1.166 RESID 220 (R): CA 54.390 54.390 54.421 -0.031 RESID 220 (R): CB 32.380 32.380 32.115 0.265 RESID 220 (R): H 8.640 8.640 8.388 0.252 RESID 221 (F): N 126.560 126.560 126.050 0.510 RESID 221 (F): HA 4.790 4.790 4.751 0.039 RESID 221 (F): C 175.590 175.590 176.383 -0.793 RESID 221 (F): CA 58.290 58.290 57.898 0.392 RESID 221 (F): CB 40.760 40.760 40.550 0.210 RESID 221 (F): H 9.250 9.250 8.425 0.825 RESID 222 (T): N 114.780 114.780 116.992 -2.212 RESID 222 (T): HA 3.900 3.900 4.125 -0.225 RESID 222 (T): C 174.910 174.910 175.324 -0.414 RESID 222 (T): CA 65.610 65.610 65.553 0.057 RESID 222 (T): CB 68.390 68.390 69.161 -0.771 RESID 222 (T): H 8.290 8.290 8.452 -0.162 RESID 223 (K): N 118.710 118.710 122.372 -3.662 RESID 223 (K): HA 4.740 4.740 4.599 0.141 RESID 223 (K): CA 54.130 54.130 55.124 -0.994 RESID 223 (K): CB 33.910 33.910 33.348 0.562 RESID 223 (K): H 7.900 7.900 8.052 -0.152 RESID 224 (V): HA 3.800 3.800 3.569 0.231 RESID 224 (V): CA 65.400 65.400 65.751 -0.351 RESID 224 (V): CB 31.490 31.490 31.059 0.431 RESID 225 (E): N 120.080 120.080 119.744 0.336 RESID 225 (E): HA 4.060 4.060 3.972 0.088 RESID 225 (E): C 178.150 178.150 179.131 -0.981 RESID 225 (E): CA 58.950 58.950 59.541 -0.591 RESID 225 (E): CB 28.640 28.640 28.775 -0.135 RESID 225 (E): H 9.190 9.190 8.593 0.597 RESID 226 (M): N 118.130 118.130 119.304 -1.174 RESID 226 (M): HA 3.900 3.900 4.085 -0.185 RESID 226 (M): C 176.870 176.870 177.958 -1.088 RESID 226 (M): CA 57.190 57.190 57.846 -0.656 RESID 226 (M): CB 31.280 31.280 31.923 -0.643 RESID 226 (M): H 7.470 7.470 7.331 0.139 RESID 227 (K): N 119.370 119.370 119.307 0.063 RESID 227 (K): HA 3.390 3.390 3.307 0.083 RESID 227 (K): C 177.370 177.370 178.421 -1.051 RESID 227 (K): CA 59.480 59.480 59.599 -0.119 RESID 227 (K): CB 31.260 31.260 32.027 -0.767 RESID 227 (K): H 6.980 6.980 7.565 -0.585 RESID 228 (E): N 116.640 116.640 118.887 -2.247 RESID 228 (E): HA 3.810 3.810 3.883 -0.073 RESID 228 (E): C 179.260 179.260 178.728 0.532 RESID 228 (E): CA 58.960 58.960 59.431 -0.471 RESID 228 (E): CB 28.920 28.920 29.521 -0.601 RESID 228 (E): H 7.660 7.660 7.715 -0.055 RESID 229 (K): N 118.920 118.920 119.575 -0.655 RESID 229 (K): HA 3.740 3.740 3.911 -0.171 RESID 229 (K): C 179.450 179.450 178.572 0.878 RESID 229 (K): CA 59.730 59.730 58.718 1.012 RESID 229 (K): CB 32.560 32.560 31.927 0.633 RESID 229 (K): H 7.930 7.930 7.575 0.355 RESID 230 (M): N 119.030 119.030 119.393 -0.363 RESID 230 (M): HA 3.480 3.480 3.681 -0.201 RESID 230 (M): C 176.880 176.880 177.912 -1.032 RESID 230 (M): CA 58.520 58.520 58.916 -0.396 RESID 230 (M): CB 31.590 31.590 32.220 -0.630 RESID 230 (M): H 7.740 7.740 7.402 0.338 RESID 231 (L): N 118.880 118.880 119.240 -0.360 RESID 231 (L): HA 3.760 3.760 3.771 -0.011 RESID 231 (L): C 179.130 179.130 178.598 0.532 RESID 231 (L): CA 57.710 57.710 57.901 -0.191 RESID 231 (L): CB 41.520 41.520 41.440 0.080 RESID 231 (L): H 7.840 7.840 7.685 0.155 RESID 232 (R): N 119.170 119.170 119.345 -0.175 RESID 232 (R): HA 3.770 3.770 3.836 -0.066 RESID 232 (R): C 178.200 178.200 178.199 0.001 RESID 232 (R): CA 59.360 59.360 59.541 -0.181 RESID 232 (R): CB 29.720 29.720 30.064 -0.344 RESID 232 (R): H 8.080 8.080 7.850 0.230 RESID 233 (A): N 121.390 121.390 120.653 0.737 RESID 233 (A): HA 3.890 3.890 3.965 -0.075 RESID 233 (A): C 180.430 180.430 179.428 1.002 RESID 233 (A): CA 54.560 54.560 54.802 -0.242 RESID 233 (A): CB 16.910 16.910 17.547 -0.638 RESID 233 (A): H 7.580 7.580 7.707 -0.127 RESID 234 (A): N 120.730 120.730 120.975 -0.245 RESID 234 (A): HA 3.950 3.950 4.384 -0.434 RESID 234 (A): C 179.950 179.950 179.811 0.139 RESID 234 (A): CA 55.420 55.420 55.309 0.111 RESID 234 (A): CB 18.890 18.890 18.286 0.604 RESID 234 (A): H 8.000 8.000 7.721 0.279 RESID 235 (R): N 120.080 120.080 118.220 1.860 RESID 235 (R): HA 3.970 3.970 3.957 0.013 RESID 235 (R): C 178.900 178.900 179.036 -0.136 RESID 235 (R): CA 59.090 59.090 59.286 -0.196 RESID 235 (R): CB 29.500 29.500 30.218 -0.718 RESID 235 (R): H 8.140 8.140 7.962 0.178 RESID 236 (E): N 118.410 118.410 118.722 -0.312 RESID 236 (E): HA 3.910 3.910 4.153 -0.243 RESID 236 (E): C 178.010 178.010 178.653 -0.643 RESID 236 (E): CA 58.490 58.490 58.765 -0.275 RESID 236 (E): CB 29.440 29.440 29.610 -0.170 RESID 236 (E): H 8.040 8.040 7.823 0.217 RESID 237 (K): N 118.720 118.720 117.932 0.788 RESID 237 (K): HA 4.200 4.200 4.125 0.075 RESID 237 (K): C 178.260 178.260 178.118 0.142 RESID 237 (K): CA 57.780 57.780 57.294 0.486 RESID 237 (K): CB 33.480 33.480 32.923 0.557 RESID 237 (K): H 7.820 7.820 7.900 -0.080 RESID 238 (G): N 107.260 107.260 106.668 0.592 RESID 238 (G): C 172.950 172.950 173.759 -0.809 RESID 238 (G): CA 46.010 46.010 45.412 0.598 RESID 238 (G): H 8.000 8.000 8.209 -0.209 RESID 239 (R): N 121.760 121.760 120.972 0.788 RESID 239 (R): HA 4.320 4.320 4.487 -0.167 RESID 239 (R): C 173.520 173.520 173.714 -0.194 RESID 239 (R): CA 55.630 55.630 55.419 0.211 RESID 239 (R): CB 31.420 31.420 32.016 -0.596 RESID 239 (R): H 7.410 7.410 7.789 -0.379 RESID 240 (V): N 126.490 126.490 127.056 -0.566 RESID 240 (V): HA 4.130 4.130 4.635 -0.505 RESID 240 (V): C 175.120 175.120 175.022 0.098 RESID 240 (V): CA 60.780 60.780 60.812 -0.033 RESID 240 (V): CB 33.570 33.570 33.760 -0.190 RESID 240 (V): H 8.800 8.800 8.649 0.151 RESID 241 (T): N 115.050 115.050 117.203 -2.153 RESID 241 (T): HA 5.040 5.040 5.031 0.009 RESID 241 (T): C 173.640 173.640 173.266 0.374 RESID 241 (T): CA 59.290 59.290 59.650 -0.360 RESID 241 (T): CB 72.630 72.630 71.788 0.842 RESID 241 (T): H 8.880 8.880 8.077 0.803 RESID 242 (L): N 118.610 118.610 124.171 -5.561 RESID 242 (L): HA 4.500 4.500 4.702 -0.202 RESID 242 (L): CA 53.800 53.800 53.777 0.023 RESID 242 (L): CB 43.920 43.920 43.936 -0.016 RESID 242 (L): H 8.760 8.760 8.817 -0.057 RESID 243 (K): HA 3.740 3.740 3.909 -0.169 RESID 243 (K): CA 55.990 55.990 57.548 -1.558 RESID 243 (K): CB 29.030 29.030 30.183 -1.153 RESID 243 (K): H 11.730 11.730 9.259 2.471 RESID 244 (G): N 128.890 128.890 102.467 26.423 RESID 244 (G): C 173.220 173.220 174.642 -1.422 RESID 244 (G): CA 45.100 45.100 45.027 0.073 RESID 244 (G): H 9.020 9.020 8.252 0.768 RESID 245 (K): N 123.000 123.000 122.058 0.942 RESID 245 (K): HA 4.700 4.700 4.775 -0.075 RESID 245 (K): CA 52.710 52.710 52.942 -0.232 RESID 245 (K): CB 32.510 32.510 33.380 -0.870 RESID 245 (K): H 7.670 7.670 7.639 0.031 RESID 246 (P): HA 4.540 4.540 4.457 0.083 RESID 246 (P): CA 63.570 63.570 62.822 0.748 RESID 246 (P): CB 32.180 32.180 31.911 0.269 RESID 247 (I): N 119.200 119.200 117.815 1.385 RESID 247 (I): HA 4.580 4.580 4.610 -0.030 RESID 247 (I): C 173.710 173.710 173.762 -0.052 RESID 247 (I): CA 59.500 59.500 59.132 0.368 RESID 247 (I): CB 41.630 41.630 41.716 -0.086 RESID 247 (I): H 8.420 8.420 8.146 0.274 RESID 248 (R): N 117.120 117.120 119.668 -2.548 RESID 248 (R): HA 4.690 4.690 4.742 -0.052 RESID 248 (R): C 173.680 173.680 173.893 -0.213 RESID 248 (R): CA 54.840 54.840 54.993 -0.153 RESID 248 (R): CB 34.000 34.000 34.098 -0.098 RESID 248 (R): H 8.410 8.410 8.222 0.188 RESID 249 (L): N 125.160 125.160 127.001 -1.841 RESID 249 (L): HA 5.240 5.240 5.301 -0.061 RESID 249 (L): C 175.560 175.560 176.426 -0.866 RESID 249 (L): CA 53.990 53.990 53.990 0.000 RESID 249 (L): CB 44.060 44.060 44.538 -0.478 RESID 249 (L): H 8.660 8.660 8.631 0.029 RESID 250 (T): N 116.470 116.470 117.059 -0.589 RESID 250 (T): HA 4.580 4.580 4.727 -0.147 RESID 250 (T): C 171.980 171.980 172.104 -0.124 RESID 250 (T): CA 59.370 59.370 60.758 -1.389 RESID 250 (T): CB 70.790 70.790 71.549 -0.759 RESID 250 (T): H 8.860 8.860 8.606 0.254 RESID 251 (V): N 117.290 117.290 114.366 2.924 RESID 251 (V): HA 4.550 4.550 4.483 0.067 RESID 251 (V): C 174.770 174.770 174.317 0.453 RESID 251 (V): CA 60.910 60.910 60.805 0.105 RESID 251 (V): CB 33.870 33.870 35.033 -1.163 RESID 251 (V): H 8.070 8.070 8.189 -0.119 RESID 252 (D): HA 4.300 4.300 4.887 -0.587 RESID 252 (D): CA 55.800 55.800 54.332 1.468 RESID 252 (D): CB 42.700 42.700 41.187 1.513 RESID 254 (S): HA 4.280 4.280 4.608 -0.328 RESID 254 (S): CA 57.590 57.590 57.342 0.248 RESID 254 (S): CB 63.810 63.810 64.622 -0.812 RESID 255 (A): HA 4.000 4.000 4.183 -0.183 RESID 255 (A): CA 55.220 55.220 54.765 0.455 RESID 255 (A): CB 18.000 18.000 18.653 -0.653 RESID 256 (E): N 118.420 118.420 117.739 0.681 RESID 256 (E): HA 3.960 3.960 4.048 -0.088 RESID 256 (E): C 179.050 179.050 178.841 0.209 RESID 256 (E): CA 59.690 59.690 59.349 0.341 RESID 256 (E): CB 28.920 28.920 29.130 -0.210 RESID 256 (E): H 8.770 8.770 8.570 0.200 RESID 257 (T): N 119.340 119.340 117.289 2.051 RESID 257 (T): HA 3.900 3.900 3.933 -0.033 RESID 257 (T): C 175.990 175.990 176.633 -0.643 RESID 257 (T): CA 65.720 65.720 65.855 -0.134 RESID 257 (T): CB 67.970 67.970 68.578 -0.608 RESID 257 (T): H 7.980 7.980 7.546 0.434 RESID 258 (L): N 122.650 122.650 121.509 1.141 RESID 258 (L): HA 3.790 3.790 3.890 -0.100 RESID 258 (L): CA 58.310 58.310 58.063 0.247 RESID 258 (L): CB 41.480 41.480 41.463 0.017 RESID 258 (L): H 8.270 8.270 7.479 0.791 RESID 259 (Q): N 119.290 119.290 118.622 0.668 RESID 259 (Q): HA 3.920 3.920 3.828 0.092 RESID 259 (Q): C 177.610 177.610 178.030 -0.420 RESID 259 (Q): CA 58.590 58.590 59.101 -0.511 RESID 259 (Q): CB 27.590 27.590 28.704 -1.114 RESID 259 (Q): H 8.080 8.080 7.880 0.200 RESID 260 (A): N 122.190 122.190 122.036 0.154 RESID 260 (A): HA 3.960 3.960 3.997 -0.037 RESID 260 (A): C 180.380 180.380 179.853 0.527 RESID 260 (A): CA 54.920 54.920 55.190 -0.270 RESID 260 (A): CB 18.150 18.150 18.173 -0.023 RESID 260 (A): H 7.850 7.850 7.815 0.035 RESID 261 (R): N 116.960 116.960 118.241 -1.281 RESID 261 (R): HA 3.840 3.840 4.074 -0.234 RESID 261 (R): C 179.040 179.040 178.701 0.339 RESID 261 (R): CA 60.420 60.420 59.424 0.996 RESID 261 (R): CB 29.720 29.720 30.182 -0.462 RESID 261 (R): H 8.160 8.160 7.947 0.213 RESID 262 (R): N 120.630 120.630 118.903 1.727 RESID 262 (R): HA 3.950 3.950 4.067 -0.117 RESID 262 (R): C 179.880 179.880 179.437 0.443 RESID 262 (R): CA 59.210 59.210 59.062 0.148 RESID 262 (R): CB 29.950 29.950 30.090 -0.140 RESID 262 (R): H 7.950 7.950 7.915 0.035 RESID 263 (E): N 119.350 119.350 119.921 -0.571 RESID 263 (E): HA 3.920 3.920 4.001 -0.081 RESID 263 (E): C 178.200 178.200 179.049 -0.849 RESID 263 (E): CA 58.360 58.360 59.205 -0.845 RESID 263 (E): CB 29.510 29.510 29.012 0.498 RESID 263 (E): H 8.030 8.030 7.920 0.111 RESID 264 (W): N 115.540 115.540 120.073 -4.533 RESID 264 (W): HA 4.890 4.890 4.662 0.228 RESID 264 (W): C 177.050 177.050 177.820 -0.770 RESID 264 (W): CA 57.260 57.260 58.121 -0.861 RESID 264 (W): CB 31.870 31.870 29.082 2.788 RESID 264 (W): H 7.450 7.450 8.286 -0.836 RESID 265 (G): N 107.210 107.210 108.333 -1.123 RESID 265 (G): C 172.760 172.760 173.338 -0.578 RESID 265 (G): CA 49.140 49.140 48.138 1.002 RESID 265 (G): H 7.900 7.900 7.961 -0.061 RESID 266 (P): HA 4.260 4.260 4.215 0.045 RESID 266 (P): CA 65.730 65.730 65.930 -0.200 RESID 266 (P): CB 32.060 32.060 31.363 0.697 RESID 267 (I): N 117.340 117.340 117.313 0.027 RESID 267 (I): HA 3.380 3.380 3.660 -0.280 RESID 267 (I): C 176.360 176.360 177.934 -1.574 RESID 267 (I): CA 65.110 65.110 65.069 0.041 RESID 267 (I): CB 38.850 38.850 37.986 0.864 RESID 267 (I): H 7.610 7.610 7.761 -0.151 RESID 268 (F): N 120.580 120.580 120.218 0.362 RESID 268 (F): HA 3.420 3.420 3.954 -0.534 RESID 268 (F): C 176.540 176.540 177.182 -0.642 RESID 268 (F): CA 62.420 62.420 62.487 -0.067 RESID 268 (F): CB 39.860 39.860 39.276 0.584 RESID 268 (F): H 8.980 8.980 8.370 0.610 RESID 269 (N): N 115.760 115.760 118.250 -2.490 RESID 269 (N): HA 4.300 4.300 4.453 -0.153 RESID 269 (N): C 177.910 177.910 177.952 -0.042 RESID 269 (N): CA 56.450 56.450 56.400 0.050 RESID 269 (N): CB 37.830 37.830 38.146 -0.316 RESID 269 (N): H 8.610 8.610 8.107 0.503 RESID 270 (I): N 121.250 121.250 121.158 0.092 RESID 270 (I): HA 3.700 3.700 3.681 0.019 RESID 270 (I): C 177.420 177.420 178.121 -0.701 RESID 270 (I): CA 64.800 64.800 65.339 -0.539 RESID 270 (I): CB 38.770 38.770 37.789 0.981 RESID 270 (I): H 7.270 7.270 7.807 -0.537 RESID 271 (L): N 116.960 116.960 119.316 -2.356 RESID 271 (L): HA 3.600 3.600 3.478 0.122 RESID 271 (L): C 178.810 178.810 178.623 0.187 RESID 271 (L): CA 57.030 57.030 57.882 -0.852 RESID 271 (L): CB 41.110 41.110 40.892 0.218 RESID 271 (L): H 7.720 7.720 7.701 0.019 RESID 272 (K): N 120.260 120.260 119.797 0.463 RESID 272 (K): HA 3.730 3.730 3.768 -0.038 RESID 272 (K): C 180.550 180.550 179.176 1.374 RESID 272 (K): CA 58.460 58.460 59.738 -1.278 RESID 272 (K): CB 32.090 32.090 32.011 0.079 RESID 272 (K): H 8.610 8.610 7.699 0.911 RESID 273 (E): N 120.800 120.800 119.045 1.755 RESID 273 (E): HA 3.980 3.980 4.091 -0.111 RESID 273 (E): C 177.290 177.290 178.445 -1.155 RESID 273 (E): CA 58.640 58.640 58.834 -0.194 RESID 273 (E): CB 29.340 29.340 29.656 -0.316 RESID 273 (E): H 7.810 7.810 7.795 0.015 RESID 274 (K): N 114.830 114.830 116.324 -1.494 RESID 274 (K): HA 4.330 4.330 4.416 -0.086 RESID 274 (K): C 174.790 174.790 175.732 -0.942 RESID 274 (K): CA 53.880 53.880 55.444 -1.564 RESID 274 (K): CB 30.630 30.630 31.951 -1.321 RESID 274 (K): H 7.330 7.330 7.606 -0.276 RESID 275 (N): N 111.200 111.200 114.401 -3.201 RESID 275 (N): HA 4.670 4.670 4.422 0.248 RESID 275 (N): C 175.200 175.200 175.251 -0.051 RESID 275 (N): CA 54.950 54.950 54.511 0.439 RESID 275 (N): CB 36.180 36.180 35.983 0.197 RESID 275 (N): H 7.540 7.540 8.083 -0.543 RESID 276 (F): N 114.500 114.500 116.208 -1.708 RESID 276 (F): HA 4.380 4.380 4.461 -0.081 RESID 276 (F): C 173.570 173.570 175.858 -2.288 RESID 276 (F): CA 59.210 59.210 59.130 0.080 RESID 276 (F): CB 39.000 39.000 39.901 -0.901 RESID 276 (F): H 8.180 8.180 8.193 -0.013 RESID 277 (Q): N 112.830 112.830 114.503 -1.673 RESID 277 (Q): HA 3.840 3.840 4.024 -0.184 RESID 277 (Q): C 171.830 171.830 173.456 -1.626 RESID 277 (Q): CA 55.610 55.610 55.527 0.083 RESID 277 (Q): CB 26.720 26.720 26.829 -0.109 RESID 277 (Q): H 8.530 8.530 8.491 0.039 RESID 278 (P): HA 5.360 5.360 4.851 0.509 RESID 278 (P): CA 61.730 61.730 62.651 -0.921 RESID 278 (P): CB 33.230 33.230 32.254 0.976 RESID 279 (R): N 118.070 118.070 122.920 -4.850 RESID 279 (R): HA 4.640 4.640 5.040 -0.400 RESID 279 (R): C 174.520 174.520 174.944 -0.424 RESID 279 (R): CA 55.320 55.320 55.090 0.230 RESID 279 (R): CB 34.640 34.640 35.031 -0.391 RESID 279 (R): H 8.750 8.750 8.761 -0.011 RESID 280 (I): N 123.850 123.850 121.856 1.994 RESID 280 (I): HA 4.950 4.950 5.082 -0.132 RESID 280 (I): C 175.550 175.550 175.884 -0.334 RESID 280 (I): CA 58.940 58.940 58.971 -0.031 RESID 280 (I): CB 38.190 38.190 39.126 -0.936 RESID 280 (I): H 8.650 8.650 8.493 0.157 RESID 281 (S): N 122.920 122.920 120.208 2.712 RESID 281 (S): HA 4.720 4.720 4.784 -0.064 RESID 281 (S): C 172.570 172.570 173.472 -0.902 RESID 281 (S): CA 56.560 56.560 56.076 0.484 RESID 281 (S): CB 65.420 65.420 65.959 -0.539 RESID 281 (S): H 9.020 9.020 8.257 0.763 RESID 282 (Y): N 122.550 122.550 125.931 -3.381 RESID 282 (Y): HA 4.400 4.400 4.343 0.057 RESID 282 (Y): CA 56.580 56.580 58.252 -1.671 RESID 282 (Y): CB 38.910 38.910 38.815 0.095 RESID 282 (Y): H 8.570 8.570 8.851 -0.281 RESID 283 (P): HA 3.340 3.340 3.105 0.235 RESID 283 (P): CA 64.280 64.280 63.820 0.460 RESID 283 (P): CB 32.320 32.320 31.884 0.435 RESID 284 (A): N 124.960 124.960 116.686 8.274 RESID 284 (A): HA 4.180 4.180 4.341 -0.161 RESID 284 (A): C 175.250 175.250 175.605 -0.355 RESID 284 (A): CA 51.420 51.420 51.581 -0.162 RESID 284 (A): CB 19.180 19.180 19.867 -0.687 RESID 284 (A): H 8.100 8.100 7.804 0.296 RESID 285 (K): N 121.790 121.790 119.672 2.118 RESID 285 (K): HA 4.690 4.690 4.285 0.405 RESID 285 (K): C 175.310 175.310 174.845 0.465 RESID 285 (K): CA 55.780 55.780 55.949 -0.169 RESID 285 (K): CB 34.010 34.010 34.213 -0.203 RESID 285 (K): H 8.730 8.730 7.848 0.882 RESID 286 (L): N 126.910 126.910 125.938 0.972 RESID 286 (L): HA 4.580 4.580 4.493 0.087 RESID 286 (L): C 174.700 174.700 174.439 0.261 RESID 286 (L): CA 53.480 53.480 53.463 0.017 RESID 286 (L): CB 42.570 42.570 44.271 -1.701 RESID 286 (L): H 8.050 8.050 7.971 0.079 RESID 287 (S): N 120.460 120.460 120.506 -0.046 RESID 287 (S): HA 5.560 5.560 5.111 0.449 RESID 287 (S): C 173.680 173.680 172.907 0.773 RESID 287 (S): CA 55.410 55.410 56.133 -0.723 RESID 287 (S): CB 67.210 67.210 65.372 1.838 RESID 287 (S): H 9.060 9.060 8.434 0.626 RESID 288 (F): N 111.780 111.780 116.891 -5.111 RESID 288 (F): HA 4.530 4.530 5.156 -0.626 RESID 288 (F): C 171.680 171.680 172.924 -1.244 RESID 288 (F): CA 56.800 56.800 56.436 0.364 RESID 288 (F): CB 38.220 38.220 41.084 -2.864 RESID 288 (F): H 7.750 7.750 7.851 -0.101 RESID 289 (I): N 119.320 119.320 120.406 -1.086 RESID 289 (I): HA 4.360 4.360 4.693 -0.333 RESID 289 (I): C 175.550 175.550 174.836 0.714 RESID 289 (I): CA 60.320 60.320 60.822 -0.502 RESID 289 (I): CB 38.140 38.140 39.255 -1.115 RESID 289 (I): H 8.550 8.550 8.207 0.343 RESID 290 (S): N 121.440 121.440 120.829 0.611 RESID 290 (S): HA 4.760 4.760 4.762 -0.002 RESID 290 (S): C 174.610 174.610 174.568 0.042 RESID 290 (S): CA 57.140 57.140 56.652 0.488 RESID 290 (S): CB 64.890 64.890 65.261 -0.371 RESID 290 (S): H 8.730 8.730 8.623 0.107 RESID 291 (E): N 126.070 126.070 124.427 1.643 RESID 291 (E): HA 3.790 3.790 4.026 -0.236 RESID 291 (E): C 176.830 176.830 176.198 0.632 RESID 291 (E): CA 57.190 57.190 57.438 -0.248 RESID 291 (E): CB 26.810 26.810 28.141 -1.331 RESID 291 (E): H 9.370 9.370 9.256 0.114 RESID 292 (G): N 128.350 128.350 103.589 24.761 RESID 292 (G): CA 45.340 45.340 44.937 0.403 RESID 292 (G): H 8.380 8.380 8.155 0.225 RESID 293 (E): N 119.970 119.970 120.741 -0.771 RESID 293 (E): HA 4.580 4.580 4.661 -0.081 RESID 293 (E): C 173.900 173.900 175.160 -1.260 RESID 293 (E): CA 53.980 53.980 54.694 -0.714 RESID 293 (E): CB 33.360 33.360 32.568 0.792 RESID 293 (E): H 7.670 7.670 8.125 -0.455 RESID 294 (I): N 122.950 122.950 122.016 0.934 RESID 294 (I): HA 3.830 3.830 4.372 -0.542 RESID 294 (I): C 174.750 174.750 176.192 -1.442 RESID 294 (I): CA 61.490 61.490 60.891 0.599 RESID 294 (I): CB 37.700 37.700 38.417 -0.717 RESID 294 (I): H 8.330 8.330 8.492 -0.162 RESID 295 (K): N 127.810 127.810 126.835 0.975 RESID 295 (K): HA 4.090 4.090 4.528 -0.438 RESID 295 (K): C 173.440 173.440 174.139 -0.699 RESID 295 (K): CA 52.560 52.560 54.230 -1.670 RESID 295 (K): CB 34.220 34.220 35.331 -1.111 RESID 295 (K): H 8.050 8.050 7.994 0.056 RESID 296 (Y): N 116.060 116.060 119.288 -3.228 RESID 296 (Y): HA 4.570 4.570 4.776 -0.206 RESID 296 (Y): C 175.320 175.320 175.182 0.138 RESID 296 (Y): CA 56.590 56.590 56.608 -0.018 RESID 296 (Y): CB 41.950 41.950 41.342 0.609 RESID 296 (Y): H 7.500 7.500 8.015 -0.515 RESID 297 (F): N 117.800 117.800 119.499 -1.699 RESID 297 (F): HA 4.600 4.600 4.853 -0.253 RESID 297 (F): C 175.140 175.140 175.080 0.060 RESID 297 (F): CA 57.200 57.200 56.986 0.214 RESID 297 (F): CB 41.890 41.890 41.792 0.098 RESID 297 (F): H 9.210 9.210 8.594 0.616 RESID 298 (I): N 120.690 120.690 120.966 -0.276 RESID 298 (I): HA 4.230 4.230 4.190 0.040 RESID 298 (I): C 174.580 174.580 175.782 -1.202 RESID 298 (I): CA 62.530 62.530 63.113 -0.583 RESID 298 (I): CB 38.650 38.650 39.091 -0.441 RESID 298 (I): H 8.070 8.070 8.417 -0.347 RESID 299 (D): N 114.350 114.350 119.062 -4.712 RESID 299 (D): HA 4.580 4.580 5.045 -0.465 RESID 299 (D): C 175.880 175.880 177.004 -1.124 RESID 299 (D): CA 52.640 52.640 52.562 0.077 RESID 299 (D): CB 42.550 42.550 43.506 -0.956 RESID 299 (D): H 7.600 7.600 7.919 -0.319 RESID 300 (K): N 118.010 118.010 122.746 -4.736 RESID 300 (K): HA 3.800 3.800 3.972 -0.172 RESID 300 (K): C 178.380 178.380 178.573 -0.193 RESID 300 (K): CA 60.200 60.200 60.109 0.091 RESID 300 (K): CB 32.770 32.770 32.271 0.499 RESID 300 (K): H 8.440 8.440 8.737 -0.297 RESID 301 (Q): N 121.140 121.140 118.632 2.508 RESID 301 (Q): HA 3.750 3.750 4.042 -0.292 RESID 301 (Q): C 177.530 177.530 178.214 -0.684 RESID 301 (Q): CA 59.010 59.010 58.937 0.073 RESID 301 (Q): CB 27.190 27.190 28.256 -1.066 RESID 301 (Q): H 8.310 8.310 8.773 -0.463 RESID 302 (M): N 118.760 118.760 118.236 0.524 RESID 302 (M): HA 4.360 4.360 4.213 0.147 RESID 302 (M): C 179.810 179.810 178.608 1.202 RESID 302 (M): CA 59.070 59.070 58.970 0.100 RESID 302 (M): CB 33.320 33.320 32.589 0.731 RESID 302 (M): H 8.570 8.570 7.743 0.827 RESID 303 (L): N 120.450 120.450 120.170 0.280 RESID 303 (L): HA 4.020 4.020 3.423 0.597 RESID 303 (L): CA 57.170 57.170 57.999 -0.829 RESID 303 (L): CB 41.060 41.060 41.442 -0.382 RESID 303 (L): H 7.450 7.450 7.577 -0.127 RESID 304 (R): N 121.480 121.480 119.429 2.051 RESID 304 (R): HA 3.770 3.770 3.875 -0.105 RESID 304 (R): C 178.660 178.660 178.101 0.559 RESID 304 (R): CA 60.550 60.550 60.074 0.476 RESID 304 (R): CB 30.120 30.120 29.874 0.246 RESID 304 (R): H 8.800 8.800 7.777 1.023 RESID 305 (D): N 118.130 118.130 118.821 -0.691 RESID 305 (D): HA 4.280 4.280 4.428 -0.148 RESID 305 (D): C 178.250 178.250 177.692 0.558 RESID 305 (D): CA 57.360 57.360 57.071 0.289 RESID 305 (D): CB 40.250 40.250 40.679 -0.429 RESID 305 (D): H 8.250 8.250 7.794 0.456 RESID 306 (F): N 121.250 121.250 118.750 2.500 RESID 306 (F): HA 4.330 4.330 4.405 -0.075 RESID 306 (F): CA 60.980 60.980 60.797 0.183 RESID 306 (F): CB 41.100 41.100 40.066 1.034 RESID 306 (F): H 7.680 7.680 7.800 -0.120 RESID 307 (V): N 110.960 110.960 117.037 -6.077 RESID 307 (V): HA 3.750 3.750 3.545 0.205 RESID 307 (V): C 176.940 176.940 177.907 -0.967 RESID 307 (V): CA 63.940 63.940 66.020 -2.080 RESID 307 (V): CB 31.170 31.170 30.497 0.673 RESID 307 (V): H 8.370 8.370 8.310 0.060 RESID 308 (T): N 114.140 114.140 113.546 0.594 RESID 308 (T): HA 3.670 3.670 4.081 -0.411 RESID 308 (T): C 175.240 175.240 176.055 -0.815 RESID 308 (T): CA 66.450 66.450 65.137 1.313 RESID 308 (T): CB 69.140 69.140 68.282 0.858 RESID 308 (T): H 7.520 7.520 7.957 -0.437 RESID 309 (T): N 106.190 106.190 112.019 -5.829 RESID 309 (T): HA 4.380 4.380 4.368 0.012 RESID 309 (T): CA 60.830 60.830 62.272 -1.442 RESID 309 (T): CB 68.580 68.580 69.942 -1.361 RESID 309 (T): H 6.740 6.740 7.629 -0.889 RESID 310 (R): N 123.090 123.090 121.786 1.304 RESID 310 (R): HA 4.730 4.730 4.773 -0.043 RESID 310 (R): C 173.670 173.670 173.992 -0.322 RESID 310 (R): CA 53.070 53.070 53.797 -0.727 RESID 310 (R): CB 31.480 31.480 30.689 0.791 RESID 310 (R): H 7.290 7.290 7.861 -0.571 RESID 311 (P): HA 4.010 4.010 4.171 -0.161 RESID 311 (P): CA 65.900 65.900 65.808 0.092 RESID 311 (P): CB 32.260 32.260 31.893 0.367 RESID 312 (A): HA 3.950 3.950 4.087 -0.137 RESID 312 (A): CA 55.080 55.080 54.991 0.089 RESID 312 (A): CB 17.890 17.890 18.366 -0.476 RESID 313 (L): N 119.020 119.020 119.733 -0.713 RESID 313 (L): HA 3.960 3.960 4.005 -0.045 RESID 313 (L): C 178.170 178.170 178.274 -0.104 RESID 313 (L): CA 56.670 56.670 57.670 -1.000 RESID 313 (L): CB 42.860 42.860 41.869 0.991 RESID 313 (L): H 7.290 7.290 8.064 -0.774 RESID 314 (K): N 120.940 120.940 119.925 1.015 RESID 314 (K): HA 3.350 3.350 3.795 -0.445 RESID 314 (K): C 177.990 177.990 178.468 -0.478 RESID 314 (K): CA 60.450 60.450 60.208 0.242 RESID 314 (K): CB 31.270 31.270 32.193 -0.923 RESID 314 (K): H 8.420 8.420 7.492 0.928 RESID 315 (E): N 115.500 115.500 119.370 -3.870 RESID 315 (E): HA 3.880 3.880 3.963 -0.083 RESID 315 (E): C 178.490 178.490 178.873 -0.383 RESID 315 (E): CA 58.770 58.770 59.241 -0.471 RESID 315 (E): CB 29.200 29.200 29.630 -0.430 RESID 315 (E): H 7.770 7.770 7.819 -0.049 RESID 316 (L): N 116.930 116.930 119.859 -2.929 RESID 316 (L): HA 4.060 4.060 4.040 0.020 RESID 316 (L): C 179.160 179.160 178.838 0.322 RESID 316 (L): CA 56.930 56.930 57.714 -0.784 RESID 316 (L): CB 43.100 43.100 42.299 0.801 RESID 316 (L): H 7.140 7.140 7.524 -0.384 RESID 317 (L): N 113.750 113.750 116.471 -2.721 RESID 317 (L): HA 4.330 4.330 4.146 0.184 RESID 317 (L): C 176.930 176.930 178.076 -1.146 RESID 317 (L): CA 54.360 54.360 55.716 -1.356 RESID 317 (L): CB 43.060 43.060 41.449 1.611 RESID 317 (L): H 7.600 7.600 7.845 -0.245 RESID 318 (K): N 119.880 119.880 121.283 -1.403 RESID 318 (K): HA 3.790 3.790 3.810 -0.020 RESID 318 (K): C 177.570 177.570 178.051 -0.481 RESID 318 (K): CA 60.640 60.640 60.247 0.393 RESID 318 (K): CB 31.770 31.770 32.162 -0.392 RESID 318 (K): H 7.750 7.750 8.210 -0.460 RESID 319 (E): N 118.990 118.990 117.308 1.682 RESID 319 (E): HA 4.110 4.110 4.112 -0.002 RESID 319 (E): C 179.240 179.240 178.719 0.521 RESID 319 (E): CA 58.860 58.860 58.540 0.320 RESID 319 (E): CB 28.880 28.880 29.319 -0.439 RESID 319 (E): H 8.110 8.110 8.572 -0.462 RESID 320 (A): N 122.960 122.960 122.681 0.279 RESID 320 (A): HA 4.080 4.080 4.093 -0.013 RESID 320 (A): C 178.910 178.910 178.960 -0.050 RESID 320 (A): CA 53.900 53.900 54.654 -0.754 RESID 320 (A): CB 18.470 18.470 18.822 -0.352 RESID 320 (A): H 8.080 8.080 7.537 0.543 RESID 321 (L): N 115.230 115.230 114.684 0.546 RESID 321 (L): HA 4.220 4.220 4.108 0.112 RESID 321 (L): C 175.960 175.960 176.079 -0.119 RESID 321 (L): CA 54.110 54.110 54.948 -0.838 RESID 321 (L): CB 42.890 42.890 42.172 0.718 RESID 321 (L): H 7.950 7.950 7.849 0.101 RESID 322 (N): N 118.980 118.980 114.265 4.715 RESID 322 (N): HA 4.450 4.450 4.377 0.073 RESID 322 (N): CA 53.940 53.940 54.011 -0.071 RESID 322 (N): CB 37.720 37.720 36.106 1.614 RESID 322 (N): H 7.790 7.790 7.418 0.372 RESID 323 (M): CA 56.300 56.300 58.557 -2.257 RESID 323 (M): CB 32.660 32.660 32.669 -0.009 RESID 324 (E): N 120.680 120.680 118.462 2.218 RESID 324 (E): HA 4.110 4.110 4.142 -0.032 RESID 324 (E): CA 56.550 56.550 56.767 -0.217 RESID 324 (E): CB 29.550 29.550 30.126 -0.576 RESID 324 (E): H 8.420 8.420 8.052 0.368 RESID 325 (R): CA 55.770 55.770 55.294 0.476 RESID 325 (R): CB 30.930 30.930 27.574 3.356 RESID 326 (N): N 124.770 124.770 118.420 6.350 RESID 326 (N): CA 54.590 54.590 55.222 -0.632 RESID 326 (N): H 7.990 7.990 7.956 0.034 RESID 327 (N): HA 4.580 4.580 4.876 -0.296 RESID 327 (N): CA 53.390 53.390 52.565 0.825 RESID 327 (N): CB 38.720 38.720 39.614 -0.894 RESID 328 (R): N 125.770 125.770 123.138 2.632 RESID 328 (R): HA 4.010 4.010 3.853 0.157 RESID 328 (R): CA 57.290 57.290 58.183 -0.893 RESID 328 (R): CB 31.260 31.260 30.419 0.841 RESID 328 (R): H 7.780 7.780 8.813 -1.033 N HA C CA CB H RESID 157 (N): ----- -0.793 0.929 -0.198 -1.647 ----- RESID 158 (L): -2.228 -0.094 ----- 1.161 -2.118 -0.363 RESID 159 (R): ----- 0.603 -0.237 -0.928 1.555 ----- RESID 160 (L): -4.686 0.278 2.110 -1.192 -1.574 0.971 RESID 161 (I): 1.554 -0.241 0.247 1.011 0.747 0.757 RESID 162 (G): 1.328 ----- 1.005 -0.137 ----- 0.116 RESID 163 (V): 4.541 -0.538 ----- 1.114 -1.398 0.744 RESID 164 (P): ----- -0.402 ----- 0.906 0.056 ----- RESID 165 (E): 3.397 -0.304 -0.496 0.669 -1.389 0.228 RESID 166 (S): 0.340 -0.209 ----- 0.035 -0.584 -0.127 RESID 167 (D): ----- -0.188 ----- -0.437 0.083 ----- RESID 168 (V): 0.148 -0.212 -0.313 -0.127 0.138 0.303 RESID 169 (E): 3.115 -0.254 -1.345 0.285 0.751 0.273 RESID 170 (N): -0.277 -0.022 ----- -0.919 -1.067 -0.751 RESID 171 (G): ----- ----- ----- 0.339 ----- ----- RESID 172 (T): -0.558 0.015 -0.945 -1.013 0.400 -0.122 RESID 173 (K): 0.228 0.059 0.495 -1.049 0.105 0.142 RESID 174 (L): 1.375 -0.068 -0.815 0.179 0.614 0.261 RESID 175 (E): 1.342 -0.228 -0.420 0.669 -0.286 0.493 RESID 176 (N): -0.022 -0.120 -0.670 -0.404 -0.741 0.072 RESID 177 (T): 1.502 -0.224 -0.911 -0.113 -0.634 0.099 RESID 178 (L): 0.294 -0.106 ----- -0.841 -1.157 0.193 RESID 179 (Q): -0.069 -0.004 0.042 -0.080 -0.897 0.139 RESID 180 (D): 1.061 -0.076 0.502 0.006 -0.865 0.414 RESID 181 (I): 0.654 -0.284 0.821 0.396 0.170 0.419 RESID 182 (I): 2.896 -0.121 -1.042 0.566 0.051 0.741 RESID 183 (Q): 0.277 -0.319 -1.005 0.119 -0.410 0.704 RESID 184 (E): -2.536 -0.187 -1.272 -0.827 -0.061 0.114 RESID 185 (N): -1.892 -0.218 -0.948 1.177 1.169 -0.477 RESID 186 (F): -1.269 0.407 ----- -1.488 0.961 0.383 RESID 187 (P): ----- -0.099 ----- -0.733 -0.562 ----- RESID 188 (N): ----- 0.002 ----- -0.926 -0.379 ----- RESID 189 (L): 0.517 0.094 -0.559 -1.062 -0.047 0.112 RESID 190 (A): -1.209 0.046 -0.888 -1.233 0.304 0.006 RESID 191 (R): -1.933 -0.002 -1.879 -1.062 0.198 -0.261 RESID 192 (Q): -0.689 -0.015 -1.464 -0.374 0.325 0.011 RESID 193 (A): -0.394 0.157 ----- -0.209 2.228 -0.011 RESID 194 (N): ----- -0.160 ----- 0.403 -0.542 ----- RESID 195 (V): -0.789 -0.365 -0.542 0.659 -0.437 0.528 RESID 196 (Q): -1.621 -0.193 0.356 0.562 -0.203 -0.583 RESID 197 (I): 0.422 -0.297 -0.449 0.163 0.427 0.135 RESID 198 (Q): -1.607 -0.109 -0.275 -0.299 -0.485 0.382 RESID 199 (E): 1.781 -0.204 -1.258 -0.150 0.618 -0.043 RESID 200 (I): 0.660 0.186 -1.886 -0.644 0.182 -0.297 RESID 201 (Q): -4.196 -0.087 1.478 0.123 -1.145 -0.147 RESID 202 (R): -1.681 0.233 0.150 -0.462 -1.189 0.229 RESID 203 (T): -2.810 -0.382 ----- -1.918 -0.067 -0.503 RESID 204 (P): ----- 0.040 ----- 0.286 1.281 ----- RESID 205 (Q): ----- -0.135 ----- -1.274 0.210 ----- RESID 206 (R): 2.050 0.015 ----- -0.511 0.888 -0.872 RESID 207 (Y): ----- -0.326 ----- 0.359 0.238 ----- RESID 210 (R): ----- ----- ----- 1.112 -0.932 ----- RESID 211 (R): ----- ----- ----- -0.491 0.406 ----- RESID 212 (A): ----- -0.151 ----- 1.118 0.564 ----- RESID 213 (T): -2.987 0.113 ----- -1.678 0.595 -0.051 RESID 214 (P): ----- -0.024 ----- -0.256 0.187 ----- RESID 215 (R): 1.742 -0.153 1.901 0.268 -0.043 0.770 RESID 216 (H): 5.114 -0.065 ----- -0.226 -0.141 1.002 RESID 217 (I): -0.622 0.167 ----- -1.125 1.270 0.008 RESID 218 (I): -2.127 0.047 0.189 0.554 0.469 0.418 RESID 219 (V): -1.342 0.137 -0.863 -0.786 1.252 0.215 RESID 220 (R): -1.044 -0.174 1.166 -0.031 0.265 0.252 RESID 221 (F): 0.510 0.039 -0.793 0.392 0.210 0.825 RESID 222 (T): -2.212 -0.225 -0.414 0.057 -0.771 -0.162 RESID 223 (K): -3.662 0.141 ----- -0.994 0.562 -0.152 RESID 224 (V): ----- 0.231 ----- -0.351 0.431 ----- RESID 225 (E): 0.336 0.088 -0.981 -0.591 -0.135 0.597 RESID 226 (M): -1.174 -0.185 -1.088 -0.656 -0.643 0.139 RESID 227 (K): 0.063 0.083 -1.051 -0.119 -0.767 -0.585 RESID 228 (E): -2.247 -0.073 0.532 -0.471 -0.601 -0.055 RESID 229 (K): -0.655 -0.171 0.878 1.012 0.633 0.355 RESID 230 (M): -0.363 -0.201 -1.032 -0.396 -0.630 0.338 RESID 231 (L): -0.360 -0.011 0.532 -0.191 0.080 0.155 RESID 232 (R): -0.175 -0.066 0.001 -0.181 -0.344 0.230 RESID 233 (A): 0.737 -0.075 1.002 -0.242 -0.638 -0.127 RESID 234 (A): -0.245 -0.434 0.139 0.111 0.604 0.279 RESID 235 (R): 1.860 0.013 -0.136 -0.196 -0.718 0.178 RESID 236 (E): -0.312 -0.243 -0.643 -0.275 -0.170 0.217 RESID 237 (K): 0.788 0.075 0.142 0.486 0.557 -0.080 RESID 238 (G): 0.592 ----- -0.809 0.598 ----- -0.209 RESID 239 (R): 0.788 -0.167 -0.194 0.211 -0.596 -0.379 RESID 240 (V): -0.566 -0.505 0.098 -0.033 -0.190 0.151 RESID 241 (T): -2.153 0.009 0.374 -0.360 0.842 0.803 RESID 242 (L): -5.561 -0.202 ----- 0.023 -0.016 -0.057 RESID 243 (K): ----- -0.169 ----- -1.558 -1.153 2.471 RESID 244 (G): 26.423 ----- -1.422 0.073 ----- 0.768 RESID 245 (K): 0.942 -0.075 ----- -0.232 -0.870 0.031 RESID 246 (P): ----- 0.083 ----- 0.748 0.269 ----- RESID 247 (I): 1.385 -0.030 -0.052 0.368 -0.086 0.274 RESID 248 (R): -2.548 -0.052 -0.213 -0.153 -0.098 0.188 RESID 249 (L): -1.841 -0.061 -0.866 0.000 -0.478 0.029 RESID 250 (T): -0.589 -0.147 -0.124 -1.389 -0.759 0.254 RESID 251 (V): 2.924 0.067 0.453 0.105 -1.163 -0.119 RESID 252 (D): ----- -0.587 ----- 1.468 1.513 ----- RESID 254 (S): ----- -0.328 ----- 0.248 -0.812 ----- RESID 255 (A): ----- -0.183 ----- 0.455 -0.653 ----- RESID 256 (E): 0.681 -0.088 0.209 0.341 -0.210 0.200 RESID 257 (T): 2.051 -0.033 -0.643 -0.134 -0.608 0.434 RESID 258 (L): 1.141 -0.100 ----- 0.247 0.017 0.791 RESID 259 (Q): 0.668 0.092 -0.420 -0.511 -1.114 0.200 RESID 260 (A): 0.154 -0.037 0.527 -0.270 -0.023 0.035 RESID 261 (R): -1.281 -0.234 0.339 0.996 -0.462 0.213 RESID 262 (R): 1.727 -0.117 0.443 0.148 -0.140 0.035 RESID 263 (E): -0.571 -0.081 -0.849 -0.845 0.498 0.111 RESID 264 (W): -4.533 0.228 -0.770 -0.861 2.788 -0.836 RESID 265 (G): -1.123 ----- -0.578 1.002 ----- -0.061 RESID 266 (P): ----- 0.045 ----- -0.200 0.697 ----- RESID 267 (I): 0.027 -0.280 -1.574 0.041 0.864 -0.151 RESID 268 (F): 0.362 -0.534 -0.642 -0.067 0.584 0.610 RESID 269 (N): -2.490 -0.153 -0.042 0.050 -0.316 0.503 RESID 270 (I): 0.092 0.019 -0.701 -0.539 0.981 -0.537 RESID 271 (L): -2.356 0.122 0.187 -0.852 0.218 0.019 RESID 272 (K): 0.463 -0.038 1.374 -1.278 0.079 0.911 RESID 273 (E): 1.755 -0.111 -1.155 -0.194 -0.316 0.015 RESID 274 (K): -1.494 -0.086 -0.942 -1.564 -1.321 -0.276 RESID 275 (N): -3.201 0.248 -0.051 0.439 0.197 -0.543 RESID 276 (F): -1.708 -0.081 -2.288 0.080 -0.901 -0.013 RESID 277 (Q): -1.673 -0.184 -1.626 0.083 -0.109 0.039 RESID 278 (P): ----- 0.509 ----- -0.921 0.976 ----- RESID 279 (R): -4.850 -0.400 -0.424 0.230 -0.391 -0.011 RESID 280 (I): 1.994 -0.132 -0.334 -0.031 -0.936 0.157 RESID 281 (S): 2.712 -0.064 -0.902 0.484 -0.539 0.763 RESID 282 (Y): -3.381 0.057 ----- -1.671 0.095 -0.281 RESID 283 (P): ----- 0.235 ----- 0.460 0.435 ----- RESID 284 (A): 8.274 -0.161 -0.355 -0.162 -0.687 0.296 RESID 285 (K): 2.118 0.405 0.465 -0.169 -0.203 0.882 RESID 286 (L): 0.972 0.087 0.261 0.017 -1.701 0.079 RESID 287 (S): -0.046 0.449 0.773 -0.723 1.838 0.626 RESID 288 (F): -5.111 -0.626 -1.244 0.364 -2.864 -0.101 RESID 289 (I): -1.086 -0.333 0.714 -0.502 -1.115 0.343 RESID 290 (S): 0.611 -0.002 0.042 0.488 -0.371 0.107 RESID 291 (E): 1.643 -0.236 0.632 -0.248 -1.331 0.114 RESID 292 (G): 24.761 ----- ----- 0.403 ----- 0.225 RESID 293 (E): -0.771 -0.081 -1.260 -0.714 0.792 -0.455 RESID 294 (I): 0.934 -0.542 -1.442 0.599 -0.717 -0.162 RESID 295 (K): 0.975 -0.438 -0.699 -1.670 -1.111 0.056 RESID 296 (Y): -3.228 -0.206 0.138 -0.018 0.609 -0.515 RESID 297 (F): -1.699 -0.253 0.060 0.214 0.098 0.616 RESID 298 (I): -0.276 0.040 -1.202 -0.583 -0.441 -0.347 RESID 299 (D): -4.712 -0.465 -1.124 0.077 -0.956 -0.319 RESID 300 (K): -4.736 -0.172 -0.193 0.091 0.499 -0.297 RESID 301 (Q): 2.508 -0.292 -0.684 0.073 -1.066 -0.463 RESID 302 (M): 0.524 0.147 1.202 0.100 0.731 0.827 RESID 303 (L): 0.280 0.597 ----- -0.829 -0.382 -0.127 RESID 304 (R): 2.051 -0.105 0.559 0.476 0.246 1.023 RESID 305 (D): -0.691 -0.148 0.558 0.289 -0.429 0.456 RESID 306 (F): 2.500 -0.075 ----- 0.183 1.034 -0.120 RESID 307 (V): -6.077 0.205 -0.967 -2.080 0.673 0.060 RESID 308 (T): 0.594 -0.411 -0.815 1.313 0.858 -0.437 RESID 309 (T): -5.829 0.012 ----- -1.442 -1.361 -0.889 RESID 310 (R): 1.304 -0.043 -0.322 -0.727 0.791 -0.571 RESID 311 (P): ----- -0.161 ----- 0.092 0.367 ----- RESID 312 (A): ----- -0.137 ----- 0.089 -0.476 ----- RESID 313 (L): -0.713 -0.045 -0.104 -1.000 0.991 -0.774 RESID 314 (K): 1.015 -0.445 -0.478 0.242 -0.923 0.928 RESID 315 (E): -3.870 -0.083 -0.383 -0.471 -0.430 -0.049 RESID 316 (L): -2.929 0.020 0.322 -0.784 0.801 -0.384 RESID 317 (L): -2.721 0.184 -1.146 -1.356 1.611 -0.245 RESID 318 (K): -1.403 -0.020 -0.481 0.393 -0.392 -0.460 RESID 319 (E): 1.682 -0.002 0.521 0.320 -0.439 -0.462 RESID 320 (A): 0.279 -0.013 -0.050 -0.754 -0.352 0.543 RESID 321 (L): 0.546 0.112 -0.119 -0.838 0.718 0.101 RESID 322 (N): 4.715 0.073 ----- -0.071 1.614 0.372 RESID 323 (M): ----- ----- ----- -2.257 -0.009 ----- RESID 324 (E): 2.218 -0.032 ----- -0.217 -0.576 0.368 RESID 325 (R): ----- ----- ----- 0.476 3.356 ----- RESID 326 (N): 6.350 ----- ----- -0.632 ----- 0.034 RESID 327 (N): ----- -0.296 ----- 0.825 -0.894 ----- RESID 328 (R): 2.632 0.157 ----- -0.893 0.841 -1.033 DATA CS_STAT_INFO N RMS: 3.851 ppm Count: 140 Average Difference: -0.137 +/- 3.862 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 172 Average Difference: 0.067 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 117 Average Difference: 0.277 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.731 ppm Count: 170 Average Difference: 0.177 +/- 0.711 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 162 Average Difference: 0.053 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 141 Average Difference: -0.110 +/- 0.474 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 44.697 0.573 RESID 157 (N): HA 5.120 5.120 5.797 -0.677 RESID 157 (N): C 175.250 175.250 174.349 0.901 RESID 157 (N): CA 52.680 52.680 52.020 0.660 RESID 157 (N): CB 40.270 40.270 42.488 -2.218 RESID 158 (L): N 120.760 120.760 124.274 -3.514 RESID 158 (L): HA 4.630 4.630 4.789 -0.159 RESID 158 (L): CA 54.780 54.780 53.995 0.785 RESID 158 (L): CB 44.390 44.390 46.651 -2.261 RESID 158 (L): H 8.760 8.760 9.209 -0.449 RESID 159 (R): HA 5.330 5.330 4.742 0.588 RESID 159 (R): C 174.330 174.330 174.560 -0.230 RESID 159 (R): CA 54.020 54.020 54.962 -0.942 RESID 159 (R): CB 33.450 33.450 31.911 1.539 RESID 160 (L): N 122.550 122.550 127.166 -4.616 RESID 160 (L): HA 5.050 5.050 4.781 0.269 RESID 160 (L): C 176.470 176.470 174.363 2.107 RESID 160 (L): CA 52.990 52.990 54.180 -1.190 RESID 160 (L): CB 43.380 43.380 45.037 -1.657 RESID 160 (L): H 9.360 9.360 8.413 0.947 RESID 161 (I): N 127.980 127.980 126.416 1.564 RESID 161 (I): HA 3.920 3.920 4.180 -0.260 RESID 161 (I): C 175.320 175.320 175.030 0.290 RESID 161 (I): CA 61.620 61.620 60.641 0.979 RESID 161 (I): CB 40.410 40.410 39.738 0.672 RESID 161 (I): H 9.240 9.240 8.479 0.761 RESID 162 (G): N 115.560 115.560 113.762 1.798 RESID 162 (G): C 174.730 174.730 173.754 0.976 RESID 162 (G): CA 44.590 44.590 44.571 0.019 RESID 162 (G): H 8.920 8.920 8.804 0.116 RESID 163 (V): N 125.950 125.950 121.289 4.661 RESID 163 (V): HA 3.840 3.840 4.369 -0.529 RESID 163 (V): CA 60.420 60.420 59.665 0.755 RESID 163 (V): CB 30.810 30.810 32.592 -1.782 RESID 163 (V): H 8.840 8.840 8.195 0.645 RESID 164 (P): HA 4.050 4.050 4.353 -0.303 RESID 164 (P): CA 63.600 63.600 62.771 0.829 RESID 164 (P): CB 32.150 32.150 32.099 0.051 RESID 165 (E): N 123.600 123.600 120.269 3.331 RESID 165 (E): HA 4.270 4.270 4.434 -0.164 RESID 165 (E): C 176.190 176.190 176.754 -0.564 RESID 165 (E): CA 56.420 56.420 56.380 0.040 RESID 165 (E): CB 29.980 29.980 30.778 -0.798 RESID 165 (E): H 8.650 8.650 8.438 0.212 RESID 166 (S): N 117.060 117.060 117.905 -0.845 RESID 166 (S): HA 4.520 4.520 4.702 -0.182 RESID 166 (S): CA 57.080 57.080 57.262 -0.182 RESID 166 (S): CB 64.540 64.540 64.832 -0.292 RESID 166 (S): H 8.570 8.570 8.729 -0.159 RESID 167 (D): HA 4.240 4.240 4.457 -0.217 RESID 167 (D): CA 55.900 55.900 56.343 -0.443 RESID 167 (D): CB 40.350 40.350 40.784 -0.434 RESID 168 (V): N 114.670 114.670 114.986 -0.316 RESID 168 (V): HA 4.110 4.110 4.313 -0.203 RESID 168 (V): C 175.330 175.330 175.898 -0.568 RESID 168 (V): CA 60.990 60.990 61.523 -0.533 RESID 168 (V): CB 31.920 31.920 31.199 0.721 RESID 168 (V): H 7.670 7.670 7.429 0.241 RESID 169 (E): N 124.450 124.450 121.519 2.931 RESID 169 (E): HA 3.900 3.900 4.103 -0.203 RESID 169 (E): C 174.200 174.200 175.474 -1.274 RESID 169 (E): CA 57.700 57.700 57.697 0.003 RESID 169 (E): CB 31.530 31.530 30.394 1.136 RESID 169 (E): H 7.900 7.900 7.649 0.251 RESID 170 (N): N 121.180 121.180 122.904 -1.724 RESID 170 (N): HA 4.810 4.810 4.778 0.032 RESID 170 (N): CA 51.390 51.390 52.186 -0.796 RESID 170 (N): CB 39.120 39.120 39.845 -0.725 RESID 170 (N): H 7.230 7.230 8.010 -0.780 RESID 171 (G): CA 47.640 47.640 47.297 0.343 RESID 172 (T): N 117.710 117.710 117.308 0.402 RESID 172 (T): HA 3.940 3.940 3.910 0.030 RESID 172 (T): C 175.870 175.870 176.951 -1.081 RESID 172 (T): CA 65.440 65.440 66.535 -1.095 RESID 172 (T): CB 68.690 68.690 68.604 0.086 RESID 172 (T): H 7.810 7.810 8.109 -0.299 RESID 173 (K): N 122.140 122.140 121.880 0.260 RESID 173 (K): HA 4.090 4.090 4.045 0.045 RESID 173 (K): C 179.550 179.550 179.094 0.456 RESID 173 (K): CA 58.490 58.490 59.438 -0.948 RESID 173 (K): CB 32.340 32.340 32.118 0.222 RESID 173 (K): H 8.060 8.060 7.618 0.442 RESID 174 (L): N 121.140 121.140 119.552 1.588 RESID 174 (L): HA 3.880 3.880 3.956 -0.076 RESID 174 (L): C 178.410 178.410 179.210 -0.800 RESID 174 (L): CA 58.160 58.160 57.999 0.161 RESID 174 (L): CB 42.330 42.330 41.659 0.671 RESID 174 (L): H 8.220 8.220 8.089 0.131 RESID 175 (E): N 119.870 119.870 118.896 0.974 RESID 175 (E): HA 3.640 3.640 3.869 -0.229 RESID 175 (E): C 178.860 178.860 179.249 -0.389 RESID 175 (E): CA 60.410 60.410 59.677 0.733 RESID 175 (E): CB 28.870 28.870 29.277 -0.407 RESID 175 (E): H 8.440 8.440 7.892 0.548 RESID 176 (N): N 118.290 118.290 118.150 0.140 RESID 176 (N): HA 4.330 4.330 4.498 -0.168 RESID 176 (N): C 177.110 177.110 177.912 -0.802 RESID 176 (N): CA 55.810 55.810 56.009 -0.199 RESID 176 (N): CB 37.860 37.860 38.019 -0.159 RESID 176 (N): H 8.100 8.100 8.030 0.070 RESID 177 (T): N 119.380 119.380 118.609 0.771 RESID 177 (T): HA 3.880 3.880 4.060 -0.180 RESID 177 (T): C 175.580 175.580 176.575 -0.995 RESID 177 (T): CA 66.790 66.790 66.555 0.235 RESID 177 (T): CB 67.950 67.950 68.848 -0.898 RESID 177 (T): H 8.260 8.260 8.062 0.198 RESID 178 (L): N 121.970 121.970 121.789 0.181 RESID 178 (L): HA 3.900 3.900 3.985 -0.085 RESID 178 (L): CA 57.640 57.640 58.294 -0.653 RESID 178 (L): CB 40.560 40.560 41.767 -1.207 RESID 178 (L): H 7.850 7.850 7.742 0.108 RESID 179 (Q): N 118.290 118.290 118.690 -0.400 RESID 179 (Q): HA 3.950 3.950 3.915 0.035 RESID 179 (Q): C 178.520 178.520 178.224 0.296 RESID 179 (Q): CA 58.960 58.960 59.381 -0.421 RESID 179 (Q): CB 27.090 27.090 28.413 -1.323 RESID 179 (Q): H 7.930 7.930 7.846 0.084 RESID 180 (D): N 121.570 121.570 120.095 1.475 RESID 180 (D): HA 4.300 4.300 4.398 -0.098 RESID 180 (D): C 179.320 179.320 178.909 0.411 RESID 180 (D): CA 57.470 57.470 57.338 0.132 RESID 180 (D): CB 39.560 39.560 40.476 -0.916 RESID 180 (D): H 8.450 8.450 7.946 0.504 RESID 181 (I): N 121.280 121.280 120.541 0.739 RESID 181 (I): HA 3.340 3.340 3.621 -0.281 RESID 181 (I): C 179.000 179.000 178.149 0.851 RESID 181 (I): CA 65.760 65.760 65.338 0.422 RESID 181 (I): CB 38.060 38.060 37.868 0.192 RESID 181 (I): H 8.150 8.150 7.676 0.474 RESID 182 (I): N 122.660 122.660 119.778 2.882 RESID 182 (I): HA 3.630 3.630 3.704 -0.074 RESID 182 (I): C 177.360 177.360 178.375 -1.015 RESID 182 (I): CA 66.280 66.280 65.694 0.586 RESID 182 (I): CB 37.650 37.650 37.593 0.057 RESID 182 (I): H 8.330 8.330 7.592 0.738 RESID 183 (Q): N 118.280 118.280 118.163 0.117 RESID 183 (Q): HA 3.700 3.700 4.010 -0.310 RESID 183 (Q): C 177.200 177.200 178.283 -1.083 RESID 183 (Q): CA 58.800 58.800 58.721 0.079 RESID 183 (Q): CB 28.150 28.150 28.563 -0.413 RESID 183 (Q): H 8.500 8.500 7.813 0.687 RESID 184 (E): N 116.240 116.240 118.314 -2.074 RESID 184 (E): HA 3.870 3.870 4.063 -0.193 RESID 184 (E): C 176.710 176.710 178.164 -1.454 RESID 184 (E): CA 58.080 58.080 58.687 -0.607 RESID 184 (E): CB 29.910 29.910 29.841 0.069 RESID 184 (E): H 8.040 8.040 7.840 0.200 RESID 185 (N): N 111.370 111.370 114.350 -2.980 RESID 185 (N): HA 4.450 4.450 4.588 -0.138 RESID 185 (N): C 173.760 173.760 175.118 -1.358 RESID 185 (N): CA 54.800 54.800 53.876 0.924 RESID 185 (N): CB 41.800 41.800 40.679 1.121 RESID 185 (N): H 7.110 7.110 7.563 -0.453 RESID 186 (F): N 117.200 117.200 119.742 -2.542 RESID 186 (F): HA 5.490 5.490 5.039 0.451 RESID 186 (F): CA 52.530 52.530 53.922 -1.392 RESID 186 (F): CB 38.990 38.990 38.288 0.702 RESID 186 (F): H 8.490 8.490 8.023 0.467 RESID 187 (P): HA 4.140 4.140 4.217 -0.077 RESID 187 (P): CA 65.140 65.140 65.633 -0.493 RESID 187 (P): CB 31.470 31.470 32.064 -0.594 RESID 188 (N): HA 4.430 4.430 4.473 -0.043 RESID 188 (N): CA 55.450 55.450 56.146 -0.696 RESID 188 (N): CB 37.420 37.420 37.498 -0.078 RESID 189 (L): N 121.260 121.260 121.298 -0.038 RESID 189 (L): HA 4.060 4.060 4.277 -0.217 RESID 189 (L): C 178.180 178.180 178.971 -0.791 RESID 189 (L): CA 56.850 56.850 57.801 -0.951 RESID 189 (L): CB 41.830 41.830 41.923 -0.093 RESID 189 (L): H 7.710 7.710 7.599 0.111 RESID 190 (A): N 120.060 120.060 120.934 -0.874 RESID 190 (A): HA 4.060 4.060 4.028 0.032 RESID 190 (A): C 178.270 178.270 178.763 -0.493 RESID 190 (A): CA 53.730 53.730 54.843 -1.113 RESID 190 (A): CB 18.650 18.650 18.257 0.393 RESID 190 (A): H 7.790 7.790 7.771 0.019 RESID 191 (R): N 115.850 115.850 118.148 -2.298 RESID 191 (R): HA 4.110 4.110 4.068 0.042 RESID 191 (R): C 177.200 177.200 178.895 -1.695 RESID 191 (R): CA 57.280 57.280 58.404 -1.124 RESID 191 (R): CB 30.360 30.360 30.463 -0.103 RESID 191 (R): H 7.490 7.490 7.834 -0.344 RESID 192 (Q): N 117.100 117.100 117.887 -0.787 RESID 192 (Q): HA 4.110 4.110 4.114 -0.004 RESID 192 (Q): C 175.680 175.680 176.743 -1.063 RESID 192 (Q): CA 56.530 56.530 57.430 -0.900 RESID 192 (Q): CB 29.280 29.280 29.223 0.058 RESID 192 (Q): H 7.740 7.740 7.709 0.031 RESID 193 (A): N 120.830 120.830 119.710 1.120 RESID 193 (A): HA 4.160 4.160 3.999 0.161 RESID 193 (A): CA 52.540 52.540 52.772 -0.232 RESID 193 (A): CB 19.200 19.200 16.859 2.341 RESID 193 (A): H 7.920 7.920 7.893 0.027 RESID 194 (N): HA 4.560 4.560 4.769 -0.209 RESID 194 (N): CA 53.010 53.010 52.964 0.046 RESID 194 (N): CB 38.280 38.280 39.358 -1.079 RESID 195 (V): N 119.820 119.820 121.516 -1.696 RESID 195 (V): HA 3.890 3.890 4.211 -0.321 RESID 195 (V): C 174.930 174.930 175.327 -0.397 RESID 195 (V): CA 62.620 62.620 62.120 0.500 RESID 195 (V): CB 31.960 31.960 32.335 -0.375 RESID 195 (V): H 8.180 8.180 7.806 0.374 RESID 196 (Q): N 124.940 124.940 127.264 -2.324 RESID 196 (Q): HA 4.470 4.470 4.660 -0.190 RESID 196 (Q): C 175.260 175.260 174.663 0.597 RESID 196 (Q): CA 55.150 55.150 54.376 0.774 RESID 196 (Q): CB 30.410 30.410 29.765 0.645 RESID 196 (Q): H 8.130 8.130 8.775 -0.645 RESID 197 (I): N 125.340 125.340 124.895 0.445 RESID 197 (I): HA 3.940 3.940 4.151 -0.211 RESID 197 (I): C 175.050 175.050 175.921 -0.871 RESID 197 (I): CA 61.150 61.150 61.109 0.041 RESID 197 (I): CB 39.650 39.650 39.130 0.520 RESID 197 (I): H 8.900 8.900 8.870 0.030 RESID 198 (Q): N 126.980 126.980 125.369 1.611 RESID 198 (Q): HA 4.180 4.180 4.330 -0.150 RESID 198 (Q): C 175.360 175.360 175.966 -0.606 RESID 198 (Q): CA 56.700 56.700 57.304 -0.604 RESID 198 (Q): CB 30.360 30.360 30.218 0.142 RESID 198 (Q): H 9.020 9.020 8.441 0.579 RESID 199 (E): N 116.650 116.650 117.334 -0.684 RESID 199 (E): HA 4.420 4.420 4.615 -0.195 RESID 199 (E): C 172.930 172.930 174.098 -1.168 RESID 199 (E): CA 55.470 55.470 55.776 -0.306 RESID 199 (E): CB 33.650 33.650 34.072 -0.421 RESID 199 (E): H 7.570 7.570 7.634 -0.064 RESID 200 (I): N 122.690 122.690 123.098 -0.408 RESID 200 (I): HA 5.050 5.050 4.844 0.206 RESID 200 (I): C 172.540 172.540 174.156 -1.616 RESID 200 (I): CA 59.770 59.770 60.279 -0.509 RESID 200 (I): CB 40.760 40.760 40.492 0.268 RESID 200 (I): H 8.460 8.460 8.583 -0.123 RESID 201 (Q): N 120.700 120.700 123.446 -2.746 RESID 201 (Q): HA 4.550 4.550 4.796 -0.246 RESID 201 (Q): C 174.830 174.830 173.411 1.419 RESID 201 (Q): CA 54.680 54.680 54.225 0.455 RESID 201 (Q): CB 32.480 32.480 32.808 -0.328 RESID 201 (Q): H 8.240 8.240 8.375 -0.135 RESID 202 (R): N 121.290 121.290 122.083 -0.793 RESID 202 (R): HA 4.890 4.890 4.716 0.174 RESID 202 (R): C 175.650 175.650 175.674 -0.024 RESID 202 (R): CA 55.380 55.380 55.587 -0.207 RESID 202 (R): CB 30.700 30.700 31.375 -0.674 RESID 202 (R): H 8.790 8.790 8.570 0.220 RESID 203 (T): N 115.260 115.260 119.261 -4.001 RESID 203 (T): HA 4.560 4.560 4.871 -0.311 RESID 203 (T): CA 56.920 56.920 58.633 -1.713 RESID 203 (T): CB 71.090 71.090 70.948 0.141 RESID 203 (T): H 8.110 8.110 8.510 -0.400 RESID 204 (P): HA 4.820 4.820 4.732 0.088 RESID 204 (P): CA 62.930 62.930 62.828 0.102 RESID 204 (P): CB 34.070 34.070 33.268 0.802 RESID 205 (Q): HA 3.870 3.870 4.028 -0.158 RESID 205 (Q): CA 58.040 58.040 59.157 -1.117 RESID 205 (Q): CB 28.940 28.940 28.822 0.118 RESID 206 (R): N 117.790 117.790 118.692 -0.902 RESID 206 (R): HA 4.310 4.310 4.219 0.091 RESID 206 (R): CA 55.110 55.110 56.873 -1.763 RESID 206 (R): CB 31.260 31.260 30.475 0.785 RESID 206 (R): H 7.640 7.640 8.456 -0.816 RESID 207 (Y): HA 4.290 4.290 4.479 -0.189 RESID 207 (Y): CA 57.400 57.400 56.593 0.807 RESID 207 (Y): CB 38.950 38.950 38.599 0.351 RESID 210 (R): CA 58.800 58.800 56.772 2.029 RESID 210 (R): CB 29.770 29.770 30.889 -1.119 RESID 211 (R): CA 55.850 55.850 55.830 0.020 RESID 211 (R): CB 30.960 30.960 31.281 -0.321 RESID 212 (A): HA 4.180 4.180 4.250 -0.070 RESID 212 (A): CA 53.280 53.280 52.933 0.347 RESID 212 (A): CB 19.420 19.420 18.595 0.825 RESID 213 (T): N 110.780 110.780 113.425 -2.645 RESID 213 (T): HA 4.590 4.590 4.467 0.123 RESID 213 (T): CA 58.410 58.410 59.971 -1.561 RESID 213 (T): CB 69.580 69.580 69.135 0.445 RESID 213 (T): H 7.390 7.390 7.464 -0.074 RESID 214 (P): HA 4.430 4.430 4.520 -0.090 RESID 214 (P): CA 62.370 62.370 62.612 -0.242 RESID 214 (P): CB 32.860 32.860 32.615 0.245 RESID 215 (R): N 123.370 123.370 121.962 1.408 RESID 215 (R): HA 4.070 4.070 4.386 -0.316 RESID 215 (R): C 178.150 178.150 176.046 2.104 RESID 215 (R): CA 56.830 56.830 56.156 0.674 RESID 215 (R): CB 31.130 31.130 31.352 -0.222 RESID 215 (R): H 9.080 9.080 8.439 0.641 RESID 216 (H): N 122.770 122.770 117.678 5.092 RESID 216 (H): HA 4.680 4.680 4.734 -0.054 RESID 216 (H): CA 55.150 55.150 55.333 -0.183 RESID 216 (H): CB 32.350 32.350 32.550 -0.200 RESID 216 (H): H 8.970 8.970 7.940 1.030 RESID 217 (I): N 119.380 119.380 120.118 -0.738 RESID 217 (I): HA 4.560 4.560 4.579 -0.019 RESID 217 (I): CA 59.680 59.680 60.745 -1.065 RESID 217 (I): CB 41.330 41.330 40.056 1.274 RESID 217 (I): H 8.240 8.240 8.264 -0.024 RESID 218 (I): N 124.610 124.610 126.521 -1.911 RESID 218 (I): HA 4.890 4.890 4.836 0.054 RESID 218 (I): C 175.090 175.090 174.891 0.199 RESID 218 (I): CA 58.820 58.820 58.638 0.182 RESID 218 (I): CB 39.100 39.100 38.709 0.391 RESID 218 (I): H 8.990 8.990 8.551 0.439 RESID 219 (V): N 125.660 125.660 126.598 -0.938 RESID 219 (V): HA 4.370 4.370 4.480 -0.110 RESID 219 (V): C 173.230 173.230 174.257 -1.027 RESID 219 (V): CA 60.060 60.060 60.541 -0.481 RESID 219 (V): CB 34.560 34.560 33.032 1.528 RESID 219 (V): H 8.790 8.790 8.587 0.203 RESID 220 (R): N 126.240 126.240 128.031 -1.791 RESID 220 (R): HA 4.670 4.670 5.016 -0.346 RESID 220 (R): C 175.790 175.790 174.613 1.177 RESID 220 (R): CA 54.390 54.390 54.506 -0.116 RESID 220 (R): CB 32.380 32.380 32.316 0.064 RESID 220 (R): H 8.640 8.640 8.554 0.086 RESID 221 (F): N 126.560 126.560 126.353 0.207 RESID 221 (F): HA 4.790 4.790 4.724 0.066 RESID 221 (F): C 175.590 175.590 176.584 -0.994 RESID 221 (F): CA 58.290 58.290 58.078 0.212 RESID 221 (F): CB 40.760 40.760 40.988 -0.228 RESID 221 (F): H 9.250 9.250 8.636 0.614 RESID 222 (T): N 114.780 114.780 117.310 -2.530 RESID 222 (T): HA 3.900 3.900 4.137 -0.237 RESID 222 (T): C 174.910 174.910 175.160 -0.250 RESID 222 (T): CA 65.610 65.610 65.510 0.100 RESID 222 (T): CB 68.390 68.390 69.112 -0.723 RESID 222 (T): H 8.290 8.290 8.464 -0.174 RESID 223 (K): N 118.710 118.710 122.114 -3.404 RESID 223 (K): HA 4.740 4.740 4.700 0.040 RESID 223 (K): CA 54.130 54.130 53.953 0.177 RESID 223 (K): CB 33.910 33.910 33.212 0.698 RESID 223 (K): H 7.900 7.900 8.233 -0.333 RESID 224 (V): HA 3.800 3.800 3.632 0.168 RESID 224 (V): CA 65.400 65.400 66.368 -0.968 RESID 224 (V): CB 31.490 31.490 31.300 0.190 RESID 225 (E): N 120.080 120.080 120.309 -0.229 RESID 225 (E): HA 4.060 4.060 3.953 0.107 RESID 225 (E): C 178.150 178.150 178.585 -0.435 RESID 225 (E): CA 58.950 58.950 59.588 -0.638 RESID 225 (E): CB 28.640 28.640 29.348 -0.708 RESID 225 (E): H 9.190 9.190 8.558 0.632 RESID 226 (M): N 118.130 118.130 119.120 -0.990 RESID 226 (M): HA 3.900 3.900 4.033 -0.133 RESID 226 (M): C 176.870 176.870 177.668 -0.798 RESID 226 (M): CA 57.190 57.190 57.774 -0.584 RESID 226 (M): CB 31.280 31.280 32.142 -0.862 RESID 226 (M): H 7.470 7.470 7.358 0.112 RESID 227 (K): N 119.370 119.370 119.127 0.243 RESID 227 (K): HA 3.390 3.390 3.334 0.056 RESID 227 (K): C 177.370 177.370 178.351 -0.981 RESID 227 (K): CA 59.480 59.480 59.597 -0.117 RESID 227 (K): CB 31.260 31.260 32.056 -0.796 RESID 227 (K): H 6.980 6.980 7.477 -0.497 RESID 228 (E): N 116.640 116.640 118.991 -2.351 RESID 228 (E): HA 3.810 3.810 3.915 -0.105 RESID 228 (E): C 179.260 179.260 178.445 0.815 RESID 228 (E): CA 58.960 58.960 59.485 -0.525 RESID 228 (E): CB 28.920 28.920 29.465 -0.545 RESID 228 (E): H 7.660 7.660 7.753 -0.093 RESID 229 (K): N 118.920 118.920 119.415 -0.495 RESID 229 (K): HA 3.740 3.740 3.885 -0.145 RESID 229 (K): C 179.450 179.450 178.624 0.826 RESID 229 (K): CA 59.730 59.730 59.204 0.526 RESID 229 (K): CB 32.560 32.560 32.211 0.349 RESID 229 (K): H 7.930 7.930 7.574 0.356 RESID 230 (M): N 119.030 119.030 119.471 -0.441 RESID 230 (M): HA 3.480 3.480 3.690 -0.210 RESID 230 (M): C 176.880 176.880 177.974 -1.094 RESID 230 (M): CA 58.520 58.520 58.753 -0.233 RESID 230 (M): CB 31.590 31.590 32.316 -0.726 RESID 230 (M): H 7.740 7.740 7.468 0.272 RESID 231 (L): N 118.880 118.880 119.703 -0.823 RESID 231 (L): HA 3.760 3.760 3.782 -0.022 RESID 231 (L): C 179.130 179.130 178.889 0.241 RESID 231 (L): CA 57.710 57.710 57.963 -0.253 RESID 231 (L): CB 41.520 41.520 41.458 0.062 RESID 231 (L): H 7.840 7.840 7.745 0.095 RESID 232 (R): N 119.170 119.170 118.031 1.139 RESID 232 (R): HA 3.770 3.770 3.861 -0.091 RESID 232 (R): C 178.200 178.200 178.524 -0.324 RESID 232 (R): CA 59.360 59.360 58.688 0.672 RESID 232 (R): CB 29.720 29.720 29.413 0.307 RESID 232 (R): H 8.080 8.080 7.811 0.269 RESID 233 (A): N 121.390 121.390 121.161 0.229 RESID 233 (A): HA 3.890 3.890 3.991 -0.101 RESID 233 (A): C 180.430 180.430 179.513 0.917 RESID 233 (A): CA 54.560 54.560 54.803 -0.243 RESID 233 (A): CB 16.910 16.910 17.578 -0.668 RESID 233 (A): H 7.580 7.580 7.771 -0.191 RESID 234 (A): N 120.730 120.730 121.380 -0.650 RESID 234 (A): HA 3.950 3.950 4.263 -0.314 RESID 234 (A): C 179.950 179.950 179.514 0.436 RESID 234 (A): CA 55.420 55.420 55.153 0.267 RESID 234 (A): CB 18.890 18.890 18.468 0.421 RESID 234 (A): H 8.000 8.000 7.691 0.309 RESID 235 (R): N 120.080 120.080 118.248 1.832 RESID 235 (R): HA 3.970 3.970 3.967 0.003 RESID 235 (R): C 178.900 178.900 179.302 -0.402 RESID 235 (R): CA 59.090 59.090 59.429 -0.339 RESID 235 (R): CB 29.500 29.500 30.118 -0.618 RESID 235 (R): H 8.140 8.140 7.882 0.258 RESID 236 (E): N 118.410 118.410 118.507 -0.097 RESID 236 (E): HA 3.910 3.910 4.153 -0.243 RESID 236 (E): C 178.010 178.010 178.683 -0.673 RESID 236 (E): CA 58.490 58.490 58.298 0.192 RESID 236 (E): CB 29.440 29.440 29.463 -0.023 RESID 236 (E): H 8.040 8.040 7.808 0.232 RESID 237 (K): N 118.720 118.720 118.211 0.509 RESID 237 (K): HA 4.200 4.200 4.130 0.070 RESID 237 (K): C 178.260 178.260 178.086 0.174 RESID 237 (K): CA 57.780 57.780 57.283 0.497 RESID 237 (K): CB 33.480 33.480 33.020 0.460 RESID 237 (K): H 7.820 7.820 7.963 -0.143 RESID 238 (G): N 107.260 107.260 106.567 0.693 RESID 238 (G): C 172.950 172.950 173.727 -0.777 RESID 238 (G): CA 46.010 46.010 45.362 0.647 RESID 238 (G): H 8.000 8.000 8.207 -0.207 RESID 239 (R): N 121.760 121.760 120.854 0.906 RESID 239 (R): HA 4.320 4.320 4.494 -0.174 RESID 239 (R): C 173.520 173.520 173.642 -0.122 RESID 239 (R): CA 55.630 55.630 55.404 0.226 RESID 239 (R): CB 31.420 31.420 32.162 -0.742 RESID 239 (R): H 7.410 7.410 7.772 -0.362 RESID 240 (V): N 126.490 126.490 126.606 -0.116 RESID 240 (V): HA 4.130 4.130 4.551 -0.421 RESID 240 (V): C 175.120 175.120 174.905 0.215 RESID 240 (V): CA 60.780 60.780 60.413 0.367 RESID 240 (V): CB 33.570 33.570 33.504 0.066 RESID 240 (V): H 8.800 8.800 8.657 0.143 RESID 241 (T): N 115.050 115.050 118.013 -2.963 RESID 241 (T): HA 5.040 5.040 5.039 0.001 RESID 241 (T): C 173.640 173.640 173.282 0.358 RESID 241 (T): CA 59.290 59.290 59.867 -0.577 RESID 241 (T): CB 72.630 72.630 71.689 0.941 RESID 241 (T): H 8.880 8.880 8.433 0.447 RESID 242 (L): N 118.610 118.610 124.601 -5.991 RESID 242 (L): HA 4.500 4.500 4.719 -0.219 RESID 242 (L): CA 53.800 53.800 53.637 0.163 RESID 242 (L): CB 43.920 43.920 43.936 -0.016 RESID 242 (L): H 8.760 8.760 8.780 -0.020 RESID 243 (K): HA 3.740 3.740 3.887 -0.147 RESID 243 (K): CA 55.990 55.990 57.331 -1.341 RESID 243 (K): CB 29.030 29.030 30.253 -1.223 RESID 243 (K): H 11.730 11.730 9.346 2.384 RESID 244 (G): N 128.890 128.890 104.149 24.741 RESID 244 (G): C 173.220 173.220 174.024 -0.804 RESID 244 (G): CA 45.100 45.100 45.136 -0.036 RESID 244 (G): H 9.020 9.020 8.477 0.543 RESID 245 (K): N 123.000 123.000 121.784 1.216 RESID 245 (K): HA 4.700 4.700 4.820 -0.120 RESID 245 (K): CA 52.710 52.710 53.076 -0.366 RESID 245 (K): CB 32.510 32.510 33.248 -0.738 RESID 245 (K): H 7.670 7.670 7.658 0.012 RESID 246 (P): HA 4.540 4.540 4.471 0.069 RESID 246 (P): CA 63.570 63.570 62.794 0.776 RESID 246 (P): CB 32.180 32.180 31.939 0.241 RESID 247 (I): N 119.200 119.200 117.843 1.357 RESID 247 (I): HA 4.580 4.580 4.609 -0.029 RESID 247 (I): C 173.710 173.710 173.774 -0.064 RESID 247 (I): CA 59.500 59.500 59.101 0.399 RESID 247 (I): CB 41.630 41.630 41.677 -0.047 RESID 247 (I): H 8.420 8.420 8.218 0.202 RESID 248 (R): N 117.120 117.120 119.705 -2.585 RESID 248 (R): HA 4.690 4.690 4.809 -0.119 RESID 248 (R): C 173.680 173.680 173.924 -0.244 RESID 248 (R): CA 54.840 54.840 54.859 -0.019 RESID 248 (R): CB 34.000 34.000 34.040 -0.040 RESID 248 (R): H 8.410 8.410 8.244 0.166 RESID 249 (L): N 125.160 125.160 126.438 -1.278 RESID 249 (L): HA 5.240 5.240 5.256 -0.016 RESID 249 (L): C 175.560 175.560 176.438 -0.878 RESID 249 (L): CA 53.990 53.990 54.007 -0.017 RESID 249 (L): CB 44.060 44.060 44.491 -0.431 RESID 249 (L): H 8.660 8.660 8.747 -0.087 RESID 250 (T): N 116.470 116.470 116.433 0.037 RESID 250 (T): HA 4.580 4.580 4.856 -0.276 RESID 250 (T): C 171.980 171.980 171.863 0.117 RESID 250 (T): CA 59.370 59.370 60.702 -1.332 RESID 250 (T): CB 70.790 70.790 71.617 -0.827 RESID 250 (T): H 8.860 8.860 8.538 0.322 RESID 251 (V): N 117.290 117.290 114.586 2.704 RESID 251 (V): HA 4.550 4.550 4.489 0.061 RESID 251 (V): C 174.770 174.770 174.043 0.727 RESID 251 (V): CA 60.910 60.910 60.597 0.312 RESID 251 (V): CB 33.870 33.870 34.509 -0.639 RESID 251 (V): H 8.070 8.070 8.156 -0.086 RESID 252 (D): HA 4.300 4.300 5.007 -0.707 RESID 252 (D): CA 55.800 55.800 54.051 1.749 RESID 252 (D): CB 42.700 42.700 41.276 1.424 RESID 254 (S): HA 4.280 4.280 4.721 -0.441 RESID 254 (S): CA 57.590 57.590 57.715 -0.124 RESID 254 (S): CB 63.810 63.810 63.727 0.083 RESID 255 (A): HA 4.000 4.000 4.078 -0.078 RESID 255 (A): CA 55.220 55.220 54.953 0.267 RESID 255 (A): CB 18.000 18.000 18.901 -0.901 RESID 256 (E): N 118.420 118.420 118.398 0.022 RESID 256 (E): HA 3.960 3.960 4.027 -0.067 RESID 256 (E): C 179.050 179.050 178.371 0.679 RESID 256 (E): CA 59.690 59.690 59.934 -0.244 RESID 256 (E): CB 28.920 28.920 28.617 0.303 RESID 256 (E): H 8.770 8.770 8.607 0.163 RESID 257 (T): N 119.340 119.340 116.190 3.150 RESID 257 (T): HA 3.900 3.900 4.036 -0.136 RESID 257 (T): C 175.990 175.990 176.624 -0.634 RESID 257 (T): CA 65.720 65.720 66.072 -0.352 RESID 257 (T): CB 67.970 67.970 68.243 -0.273 RESID 257 (T): H 7.980 7.980 8.152 -0.172 RESID 258 (L): N 122.650 122.650 121.407 1.243 RESID 258 (L): HA 3.790 3.790 3.944 -0.154 RESID 258 (L): CA 58.310 58.310 57.880 0.430 RESID 258 (L): CB 41.480 41.480 41.320 0.160 RESID 258 (L): H 8.270 8.270 7.439 0.831 RESID 259 (Q): N 119.290 119.290 119.004 0.286 RESID 259 (Q): HA 3.920 3.920 3.880 0.040 RESID 259 (Q): C 177.610 177.610 178.224 -0.614 RESID 259 (Q): CA 58.590 58.590 59.144 -0.554 RESID 259 (Q): CB 27.590 27.590 28.691 -1.101 RESID 259 (Q): H 8.080 8.080 7.965 0.115 RESID 260 (A): N 122.190 122.190 122.313 -0.123 RESID 260 (A): HA 3.960 3.960 3.985 -0.025 RESID 260 (A): C 180.380 180.380 179.926 0.454 RESID 260 (A): CA 54.920 54.920 55.214 -0.294 RESID 260 (A): CB 18.150 18.150 18.155 -0.005 RESID 260 (A): H 7.850 7.850 8.049 -0.199 RESID 261 (R): N 116.960 116.960 118.480 -1.520 RESID 261 (R): HA 3.840 3.840 4.150 -0.310 RESID 261 (R): C 179.040 179.040 179.245 -0.205 RESID 261 (R): CA 60.420 60.420 58.972 1.448 RESID 261 (R): CB 29.720 29.720 30.024 -0.304 RESID 261 (R): H 8.160 8.160 7.955 0.205 RESID 262 (R): N 120.630 120.630 118.803 1.827 RESID 262 (R): HA 3.950 3.950 4.088 -0.138 RESID 262 (R): C 179.880 179.880 179.409 0.471 RESID 262 (R): CA 59.210 59.210 59.250 -0.040 RESID 262 (R): CB 29.950 29.950 29.970 -0.020 RESID 262 (R): H 7.950 7.950 7.982 -0.032 RESID 263 (E): N 119.350 119.350 121.437 -2.087 RESID 263 (E): HA 3.920 3.920 4.034 -0.114 RESID 263 (E): C 178.200 178.200 178.199 0.001 RESID 263 (E): CA 58.360 58.360 59.419 -1.059 RESID 263 (E): CB 29.510 29.510 29.159 0.351 RESID 263 (E): H 8.030 8.030 8.014 0.016 RESID 264 (W): N 115.540 115.540 118.805 -3.265 RESID 264 (W): HA 4.890 4.890 4.658 0.232 RESID 264 (W): C 177.050 177.050 178.317 -1.267 RESID 264 (W): CA 57.260 57.260 58.241 -0.981 RESID 264 (W): CB 31.870 31.870 29.446 2.424 RESID 264 (W): H 7.450 7.450 8.182 -0.732 RESID 265 (G): N 107.210 107.210 108.089 -0.879 RESID 265 (G): C 172.760 172.760 173.334 -0.574 RESID 265 (G): CA 49.140 49.140 48.140 1.000 RESID 265 (G): H 7.900 7.900 7.976 -0.076 RESID 266 (P): HA 4.260 4.260 4.216 0.044 RESID 266 (P): CA 65.730 65.730 65.895 -0.165 RESID 266 (P): CB 32.060 32.060 31.372 0.688 RESID 267 (I): N 117.340 117.340 117.405 -0.065 RESID 267 (I): HA 3.380 3.380 3.647 -0.267 RESID 267 (I): C 176.360 176.360 177.894 -1.534 RESID 267 (I): CA 65.110 65.110 65.048 0.062 RESID 267 (I): CB 38.850 38.850 37.989 0.861 RESID 267 (I): H 7.610 7.610 7.783 -0.173 RESID 268 (F): N 120.580 120.580 119.947 0.633 RESID 268 (F): HA 3.420 3.420 3.936 -0.516 RESID 268 (F): C 176.540 176.540 177.336 -0.796 RESID 268 (F): CA 62.420 62.420 62.472 -0.052 RESID 268 (F): CB 39.860 39.860 39.165 0.695 RESID 268 (F): H 8.980 8.980 8.353 0.627 RESID 269 (N): N 115.760 115.760 118.237 -2.477 RESID 269 (N): HA 4.300 4.300 4.471 -0.171 RESID 269 (N): C 177.910 177.910 177.716 0.194 RESID 269 (N): CA 56.450 56.450 56.637 -0.187 RESID 269 (N): CB 37.830 37.830 38.502 -0.672 RESID 269 (N): H 8.610 8.610 8.046 0.564 RESID 270 (I): N 121.250 121.250 120.416 0.834 RESID 270 (I): HA 3.700 3.700 3.548 0.152 RESID 270 (I): C 177.420 177.420 177.699 -0.279 RESID 270 (I): CA 64.800 64.800 65.472 -0.672 RESID 270 (I): CB 38.770 38.770 37.780 0.990 RESID 270 (I): H 7.270 7.270 7.783 -0.513 RESID 271 (L): N 116.960 116.960 119.462 -2.502 RESID 271 (L): HA 3.600 3.600 3.427 0.173 RESID 271 (L): C 178.810 178.810 178.583 0.227 RESID 271 (L): CA 57.030 57.030 57.997 -0.967 RESID 271 (L): CB 41.110 41.110 41.016 0.094 RESID 271 (L): H 7.720 7.720 7.763 -0.043 RESID 272 (K): N 120.260 120.260 119.696 0.564 RESID 272 (K): HA 3.730 3.730 3.769 -0.039 RESID 272 (K): C 180.550 180.550 179.173 1.377 RESID 272 (K): CA 58.460 58.460 59.743 -1.283 RESID 272 (K): CB 32.090 32.090 32.020 0.070 RESID 272 (K): H 8.610 8.610 7.675 0.935 RESID 273 (E): N 120.800 120.800 119.244 1.556 RESID 273 (E): HA 3.980 3.980 4.091 -0.111 RESID 273 (E): C 177.290 177.290 178.445 -1.155 RESID 273 (E): CA 58.640 58.640 58.833 -0.193 RESID 273 (E): CB 29.340 29.340 29.667 -0.327 RESID 273 (E): H 7.810 7.810 7.775 0.035 RESID 274 (K): N 114.830 114.830 116.332 -1.502 RESID 274 (K): HA 4.330 4.330 4.434 -0.104 RESID 274 (K): C 174.790 174.790 175.751 -0.961 RESID 274 (K): CA 53.880 53.880 54.980 -1.101 RESID 274 (K): CB 30.630 30.630 31.673 -1.043 RESID 274 (K): H 7.330 7.330 7.685 -0.355 RESID 275 (N): N 111.200 111.200 114.382 -3.182 RESID 275 (N): HA 4.670 4.670 4.427 0.243 RESID 275 (N): C 175.200 175.200 175.234 -0.034 RESID 275 (N): CA 54.950 54.950 54.512 0.438 RESID 275 (N): CB 36.180 36.180 35.976 0.204 RESID 275 (N): H 7.540 7.540 8.059 -0.519 RESID 276 (F): N 114.500 114.500 116.280 -1.780 RESID 276 (F): HA 4.380 4.380 4.475 -0.095 RESID 276 (F): C 173.570 173.570 175.719 -2.149 RESID 276 (F): CA 59.210 59.210 59.112 0.098 RESID 276 (F): CB 39.000 39.000 39.901 -0.901 RESID 276 (F): H 8.180 8.180 8.286 -0.106 RESID 277 (Q): N 112.830 112.830 114.111 -1.281 RESID 277 (Q): HA 3.840 3.840 4.020 -0.180 RESID 277 (Q): C 171.830 171.830 173.469 -1.639 RESID 277 (Q): CA 55.610 55.610 55.487 0.123 RESID 277 (Q): CB 26.720 26.720 26.520 0.200 RESID 277 (Q): H 8.530 8.530 8.463 0.067 RESID 278 (P): HA 5.360 5.360 4.815 0.545 RESID 278 (P): CA 61.730 61.730 62.306 -0.576 RESID 278 (P): CB 33.230 33.230 31.868 1.362 RESID 279 (R): N 118.070 118.070 124.705 -6.635 RESID 279 (R): HA 4.640 4.640 5.025 -0.385 RESID 279 (R): C 174.520 174.520 174.646 -0.126 RESID 279 (R): CA 55.320 55.320 54.717 0.603 RESID 279 (R): CB 34.640 34.640 33.923 0.717 RESID 279 (R): H 8.750 8.750 8.876 -0.126 RESID 280 (I): N 123.850 123.850 123.371 0.479 RESID 280 (I): HA 4.950 4.950 5.011 -0.061 RESID 280 (I): C 175.550 175.550 175.986 -0.436 RESID 280 (I): CA 58.940 58.940 58.739 0.202 RESID 280 (I): CB 38.190 38.190 39.471 -1.281 RESID 280 (I): H 8.650 8.650 8.566 0.084 RESID 281 (S): N 122.920 122.920 120.720 2.200 RESID 281 (S): HA 4.720 4.720 4.838 -0.118 RESID 281 (S): C 172.570 172.570 173.164 -0.594 RESID 281 (S): CA 56.560 56.560 57.039 -0.479 RESID 281 (S): CB 65.420 65.420 66.303 -0.883 RESID 281 (S): H 9.020 9.020 8.487 0.533 RESID 282 (Y): N 122.550 122.550 123.932 -1.382 RESID 282 (Y): HA 4.400 4.400 4.383 0.017 RESID 282 (Y): CA 56.580 56.580 57.539 -0.959 RESID 282 (Y): CB 38.910 38.910 38.724 0.186 RESID 282 (Y): H 8.570 8.570 8.827 -0.257 RESID 283 (P): HA 3.340 3.340 3.132 0.208 RESID 283 (P): CA 64.280 64.280 63.925 0.354 RESID 283 (P): CB 32.320 32.320 31.624 0.696 RESID 284 (A): N 124.960 124.960 117.742 7.218 RESID 284 (A): HA 4.180 4.180 4.424 -0.244 RESID 284 (A): C 175.250 175.250 175.490 -0.240 RESID 284 (A): CA 51.420 51.420 51.417 0.003 RESID 284 (A): CB 19.180 19.180 18.903 0.277 RESID 284 (A): H 8.100 8.100 7.874 0.226 RESID 285 (K): N 121.790 121.790 119.600 2.190 RESID 285 (K): HA 4.690 4.690 4.356 0.334 RESID 285 (K): C 175.310 175.310 174.748 0.562 RESID 285 (K): CA 55.780 55.780 55.864 -0.084 RESID 285 (K): CB 34.010 34.010 34.419 -0.409 RESID 285 (K): H 8.730 8.730 7.882 0.848 RESID 286 (L): N 126.910 126.910 124.842 2.068 RESID 286 (L): HA 4.580 4.580 4.483 0.097 RESID 286 (L): C 174.700 174.700 174.357 0.343 RESID 286 (L): CA 53.480 53.480 53.340 0.140 RESID 286 (L): CB 42.570 42.570 44.415 -1.845 RESID 286 (L): H 8.050 8.050 7.953 0.097 RESID 287 (S): N 120.460 120.460 120.187 0.273 RESID 287 (S): HA 5.560 5.560 5.088 0.472 RESID 287 (S): C 173.680 173.680 172.874 0.806 RESID 287 (S): CA 55.410 55.410 56.136 -0.726 RESID 287 (S): CB 67.210 67.210 65.344 1.866 RESID 287 (S): H 9.060 9.060 8.407 0.653 RESID 288 (F): N 111.780 111.780 116.978 -5.198 RESID 288 (F): HA 4.530 4.530 5.163 -0.633 RESID 288 (F): C 171.680 171.680 172.926 -1.246 RESID 288 (F): CA 56.800 56.800 56.422 0.378 RESID 288 (F): CB 38.220 38.220 41.213 -2.993 RESID 288 (F): H 7.750 7.750 7.877 -0.127 RESID 289 (I): N 119.320 119.320 120.336 -1.016 RESID 289 (I): HA 4.360 4.360 4.673 -0.313 RESID 289 (I): C 175.550 175.550 174.797 0.753 RESID 289 (I): CA 60.320 60.320 60.770 -0.450 RESID 289 (I): CB 38.140 38.140 39.387 -1.247 RESID 289 (I): H 8.550 8.550 8.240 0.310 RESID 290 (S): N 121.440 121.440 120.668 0.772 RESID 290 (S): HA 4.760 4.760 4.714 0.046 RESID 290 (S): C 174.610 174.610 174.177 0.433 RESID 290 (S): CA 57.140 57.140 56.696 0.444 RESID 290 (S): CB 64.890 64.890 65.734 -0.844 RESID 290 (S): H 8.730 8.730 8.563 0.167 RESID 291 (E): N 126.070 126.070 125.528 0.542 RESID 291 (E): HA 3.790 3.790 3.975 -0.185 RESID 291 (E): C 176.830 176.830 176.106 0.724 RESID 291 (E): CA 57.190 57.190 56.956 0.234 RESID 291 (E): CB 26.810 26.810 29.146 -2.336 RESID 291 (E): H 9.370 9.370 9.151 0.219 RESID 292 (G): N 128.350 128.350 103.143 25.207 RESID 292 (G): CA 45.340 45.340 44.914 0.426 RESID 292 (G): H 8.380 8.380 8.045 0.335 RESID 293 (E): N 119.970 119.970 120.603 -0.633 RESID 293 (E): HA 4.580 4.580 4.679 -0.099 RESID 293 (E): C 173.900 173.900 175.326 -1.426 RESID 293 (E): CA 53.980 53.980 54.561 -0.581 RESID 293 (E): CB 33.360 33.360 32.518 0.842 RESID 293 (E): H 7.670 7.670 8.122 -0.452 RESID 294 (I): N 122.950 122.950 122.206 0.744 RESID 294 (I): HA 3.830 3.830 4.335 -0.505 RESID 294 (I): C 174.750 174.750 176.137 -1.387 RESID 294 (I): CA 61.490 61.490 61.150 0.340 RESID 294 (I): CB 37.700 37.700 38.590 -0.889 RESID 294 (I): H 8.330 8.330 8.516 -0.186 RESID 295 (K): N 127.810 127.810 126.812 0.998 RESID 295 (K): HA 4.090 4.090 4.507 -0.417 RESID 295 (K): C 173.440 173.440 174.064 -0.624 RESID 295 (K): CA 52.560 52.560 54.246 -1.686 RESID 295 (K): CB 34.220 34.220 35.230 -1.010 RESID 295 (K): H 8.050 8.050 7.997 0.053 RESID 296 (Y): N 116.060 116.060 119.661 -3.601 RESID 296 (Y): HA 4.570 4.570 4.763 -0.193 RESID 296 (Y): C 175.320 175.320 175.139 0.181 RESID 296 (Y): CA 56.590 56.590 56.718 -0.128 RESID 296 (Y): CB 41.950 41.950 41.481 0.469 RESID 296 (Y): H 7.500 7.500 7.997 -0.497 RESID 297 (F): N 117.800 117.800 119.508 -1.708 RESID 297 (F): HA 4.600 4.600 4.873 -0.273 RESID 297 (F): C 175.140 175.140 175.054 0.086 RESID 297 (F): CA 57.200 57.200 57.025 0.175 RESID 297 (F): CB 41.890 41.890 41.855 0.035 RESID 297 (F): H 9.210 9.210 8.595 0.615 RESID 298 (I): N 120.690 120.690 120.949 -0.259 RESID 298 (I): HA 4.230 4.230 4.219 0.011 RESID 298 (I): C 174.580 174.580 175.807 -1.227 RESID 298 (I): CA 62.530 62.530 63.156 -0.626 RESID 298 (I): CB 38.650 38.650 39.167 -0.517 RESID 298 (I): H 8.070 8.070 8.463 -0.393 RESID 299 (D): N 114.350 114.350 118.876 -4.526 RESID 299 (D): HA 4.580 4.580 4.994 -0.414 RESID 299 (D): C 175.880 175.880 176.984 -1.104 RESID 299 (D): CA 52.640 52.640 52.525 0.115 RESID 299 (D): CB 42.550 42.550 43.421 -0.871 RESID 299 (D): H 7.600 7.600 7.993 -0.393 RESID 300 (K): N 118.010 118.010 122.754 -4.744 RESID 300 (K): HA 3.800 3.800 3.861 -0.061 RESID 300 (K): C 178.380 178.380 178.539 -0.159 RESID 300 (K): CA 60.200 60.200 60.018 0.182 RESID 300 (K): CB 32.770 32.770 32.227 0.543 RESID 300 (K): H 8.440 8.440 8.669 -0.229 RESID 301 (Q): N 121.140 121.140 118.261 2.879 RESID 301 (Q): HA 3.750 3.750 3.992 -0.242 RESID 301 (Q): C 177.530 177.530 178.240 -0.710 RESID 301 (Q): CA 59.010 59.010 59.186 -0.176 RESID 301 (Q): CB 27.190 27.190 28.347 -1.157 RESID 301 (Q): H 8.310 8.310 8.731 -0.421 RESID 302 (M): N 118.760 118.760 118.147 0.613 RESID 302 (M): HA 4.360 4.360 4.259 0.101 RESID 302 (M): C 179.810 179.810 178.396 1.414 RESID 302 (M): CA 59.070 59.070 59.237 -0.167 RESID 302 (M): CB 33.320 33.320 32.426 0.894 RESID 302 (M): H 8.570 8.570 7.696 0.874 RESID 303 (L): N 120.450 120.450 119.935 0.515 RESID 303 (L): HA 4.020 4.020 3.482 0.538 RESID 303 (L): CA 57.170 57.170 57.747 -0.577 RESID 303 (L): CB 41.060 41.060 41.294 -0.234 RESID 303 (L): H 7.450 7.450 7.388 0.062 RESID 304 (R): N 121.480 121.480 119.525 1.955 RESID 304 (R): HA 3.770 3.770 3.877 -0.107 RESID 304 (R): C 178.660 178.660 178.179 0.481 RESID 304 (R): CA 60.550 60.550 60.140 0.410 RESID 304 (R): CB 30.120 30.120 29.929 0.191 RESID 304 (R): H 8.800 8.800 7.794 1.006 RESID 305 (D): N 118.130 118.130 119.028 -0.898 RESID 305 (D): HA 4.280 4.280 4.375 -0.095 RESID 305 (D): C 178.250 178.250 178.087 0.163 RESID 305 (D): CA 57.360 57.360 57.467 -0.107 RESID 305 (D): CB 40.250 40.250 40.493 -0.243 RESID 305 (D): H 8.250 8.250 7.895 0.355 RESID 306 (F): N 121.250 121.250 119.382 1.868 RESID 306 (F): HA 4.330 4.330 4.404 -0.074 RESID 306 (F): CA 60.980 60.980 60.887 0.093 RESID 306 (F): CB 41.100 41.100 39.843 1.257 RESID 306 (F): H 7.680 7.680 7.861 -0.181 RESID 307 (V): N 110.960 110.960 117.229 -6.269 RESID 307 (V): HA 3.750 3.750 3.602 0.148 RESID 307 (V): C 176.940 176.940 177.724 -0.784 RESID 307 (V): CA 63.940 63.940 64.819 -0.879 RESID 307 (V): CB 31.170 31.170 30.403 0.767 RESID 307 (V): H 8.370 8.370 8.191 0.179 RESID 308 (T): N 114.140 114.140 113.541 0.599 RESID 308 (T): HA 3.670 3.670 4.064 -0.394 RESID 308 (T): C 175.240 175.240 176.022 -0.782 RESID 308 (T): CA 66.450 66.450 65.298 1.152 RESID 308 (T): CB 69.140 69.140 68.641 0.498 RESID 308 (T): H 7.520 7.520 7.878 -0.358 RESID 309 (T): N 106.190 106.190 111.415 -5.225 RESID 309 (T): HA 4.380 4.380 4.432 -0.052 RESID 309 (T): CA 60.830 60.830 61.399 -0.569 RESID 309 (T): CB 68.580 68.580 69.593 -1.013 RESID 309 (T): H 6.740 6.740 7.572 -0.832 RESID 310 (R): N 123.090 123.090 121.925 1.165 RESID 310 (R): HA 4.730 4.730 4.781 -0.051 RESID 310 (R): C 173.670 173.670 174.193 -0.523 RESID 310 (R): CA 53.070 53.070 53.989 -0.919 RESID 310 (R): CB 31.480 31.480 31.424 0.056 RESID 310 (R): H 7.290 7.290 7.945 -0.655 RESID 311 (P): HA 4.010 4.010 4.193 -0.183 RESID 311 (P): CA 65.900 65.900 65.708 0.192 RESID 311 (P): CB 32.260 32.260 31.763 0.497 RESID 312 (A): HA 3.950 3.950 4.178 -0.228 RESID 312 (A): CA 55.080 55.080 54.833 0.248 RESID 312 (A): CB 17.890 17.890 18.214 -0.324 RESID 313 (L): N 119.020 119.020 119.688 -0.668 RESID 313 (L): HA 3.960 3.960 4.038 -0.078 RESID 313 (L): C 178.170 178.170 178.295 -0.125 RESID 313 (L): CA 56.670 56.670 57.595 -0.925 RESID 313 (L): CB 42.860 42.860 41.902 0.958 RESID 313 (L): H 7.290 7.290 7.912 -0.622 RESID 314 (K): N 120.940 120.940 119.898 1.042 RESID 314 (K): HA 3.350 3.350 3.810 -0.460 RESID 314 (K): C 177.990 177.990 178.594 -0.604 RESID 314 (K): CA 60.450 60.450 60.289 0.161 RESID 314 (K): CB 31.270 31.270 32.288 -1.018 RESID 314 (K): H 8.420 8.420 7.599 0.821 RESID 315 (E): N 115.500 115.500 119.381 -3.881 RESID 315 (E): HA 3.880 3.880 4.024 -0.144 RESID 315 (E): C 178.490 178.490 178.836 -0.346 RESID 315 (E): CA 58.770 58.770 59.047 -0.277 RESID 315 (E): CB 29.200 29.200 29.335 -0.135 RESID 315 (E): H 7.770 7.770 7.790 -0.020 RESID 316 (L): N 116.930 116.930 119.468 -2.538 RESID 316 (L): HA 4.060 4.060 4.051 0.009 RESID 316 (L): C 179.160 179.160 178.817 0.343 RESID 316 (L): CA 56.930 56.930 57.785 -0.855 RESID 316 (L): CB 43.100 43.100 42.269 0.831 RESID 316 (L): H 7.140 7.140 7.517 -0.377 RESID 317 (L): N 113.750 113.750 116.380 -2.630 RESID 317 (L): HA 4.330 4.330 4.173 0.157 RESID 317 (L): C 176.930 176.930 178.001 -1.071 RESID 317 (L): CA 54.360 54.360 55.510 -1.150 RESID 317 (L): CB 43.060 43.060 41.478 1.582 RESID 317 (L): H 7.600 7.600 7.839 -0.239 RESID 318 (K): N 119.880 119.880 121.207 -1.327 RESID 318 (K): HA 3.790 3.790 3.777 0.013 RESID 318 (K): C 177.570 177.570 178.010 -0.440 RESID 318 (K): CA 60.640 60.640 60.500 0.140 RESID 318 (K): CB 31.770 31.770 32.192 -0.422 RESID 318 (K): H 7.750 7.750 8.210 -0.460 RESID 319 (E): N 118.990 118.990 116.605 2.385 RESID 319 (E): HA 4.110 4.110 4.137 -0.027 RESID 319 (E): C 179.240 179.240 177.410 1.830 RESID 319 (E): CA 58.860 58.860 58.142 0.718 RESID 319 (E): CB 28.880 28.880 29.476 -0.596 RESID 319 (E): H 8.110 8.110 8.510 -0.400 RESID 320 (A): N 122.960 122.960 121.164 1.796 RESID 320 (A): HA 4.080 4.080 4.096 -0.016 RESID 320 (A): C 178.910 178.910 178.962 -0.052 RESID 320 (A): CA 53.900 53.900 54.454 -0.554 RESID 320 (A): CB 18.470 18.470 19.176 -0.706 RESID 320 (A): H 8.080 8.080 7.624 0.456 RESID 321 (L): N 115.230 115.230 114.926 0.304 RESID 321 (L): HA 4.220 4.220 4.100 0.120 RESID 321 (L): C 175.960 175.960 176.575 -0.615 RESID 321 (L): CA 54.110 54.110 55.644 -1.534 RESID 321 (L): CB 42.890 42.890 42.567 0.323 RESID 321 (L): H 7.950 7.950 7.819 0.131 RESID 322 (N): N 118.980 118.980 115.060 3.920 RESID 322 (N): HA 4.450 4.450 4.363 0.087 RESID 322 (N): CA 53.940 53.940 54.164 -0.224 RESID 322 (N): CB 37.720 37.720 36.154 1.565 RESID 322 (N): H 7.790 7.790 7.807 -0.017 RESID 323 (M): CA 56.300 56.300 59.398 -3.098 RESID 323 (M): CB 32.660 32.660 32.340 0.320 RESID 324 (E): N 120.680 120.680 118.807 1.873 RESID 324 (E): HA 4.110 4.110 4.310 -0.200 RESID 324 (E): CA 56.550 56.550 55.377 1.173 RESID 324 (E): CB 29.550 29.550 28.766 0.784 RESID 324 (E): H 8.420 8.420 8.182 0.238 RESID 325 (R): CA 55.770 55.770 55.870 -0.100 RESID 325 (R): CB 30.930 30.930 30.773 0.157 RESID 326 (N): N 124.770 124.770 121.583 3.187 RESID 326 (N): CA 54.590 54.590 53.398 1.192 RESID 326 (N): H 7.990 7.990 8.591 -0.601 RESID 327 (N): HA 4.580 4.580 4.574 0.006 RESID 327 (N): CA 53.390 53.390 53.332 0.058 RESID 327 (N): CB 38.720 38.720 38.939 -0.219 RESID 328 (R): N 125.770 125.770 119.788 5.982 RESID 328 (R): HA 4.010 4.010 4.262 -0.252 RESID 328 (R): CA 57.290 57.290 57.504 -0.214 RESID 328 (R): CB 31.260 31.260 29.590 1.670 RESID 328 (R): H 7.780 7.780 8.424 -0.644 N HA C CA CB H RESID 157 (N): ----- -0.677 0.901 0.660 -2.218 ----- RESID 158 (L): -3.514 -0.159 ----- 0.785 -2.261 -0.449 RESID 159 (R): ----- 0.588 -0.230 -0.942 1.539 ----- RESID 160 (L): -4.616 0.269 2.107 -1.190 -1.657 0.947 RESID 161 (I): 1.564 -0.260 0.290 0.979 0.672 0.761 RESID 162 (G): 1.798 ----- 0.976 0.019 ----- 0.116 RESID 163 (V): 4.661 -0.529 ----- 0.755 -1.782 0.645 RESID 164 (P): ----- -0.303 ----- 0.829 0.051 ----- RESID 165 (E): 3.331 -0.164 -0.564 0.040 -0.798 0.212 RESID 166 (S): -0.845 -0.182 ----- -0.182 -0.292 -0.159 RESID 167 (D): ----- -0.217 ----- -0.443 -0.434 ----- RESID 168 (V): -0.316 -0.203 -0.568 -0.533 0.721 0.241 RESID 169 (E): 2.931 -0.203 -1.274 0.003 1.136 0.251 RESID 170 (N): -1.724 0.032 ----- -0.796 -0.725 -0.780 RESID 171 (G): ----- ----- ----- 0.343 ----- ----- RESID 172 (T): 0.402 0.030 -1.081 -1.095 0.086 -0.299 RESID 173 (K): 0.260 0.045 0.456 -0.948 0.222 0.442 RESID 174 (L): 1.588 -0.076 -0.800 0.161 0.671 0.131 RESID 175 (E): 0.974 -0.229 -0.389 0.733 -0.407 0.548 RESID 176 (N): 0.140 -0.168 -0.802 -0.199 -0.159 0.070 RESID 177 (T): 0.771 -0.180 -0.995 0.235 -0.898 0.198 RESID 178 (L): 0.181 -0.085 ----- -0.653 -1.207 0.108 RESID 179 (Q): -0.400 0.035 0.296 -0.421 -1.323 0.084 RESID 180 (D): 1.475 -0.098 0.411 0.132 -0.916 0.504 RESID 181 (I): 0.739 -0.281 0.851 0.422 0.192 0.474 RESID 182 (I): 2.882 -0.074 -1.015 0.586 0.057 0.738 RESID 183 (Q): 0.117 -0.310 -1.083 0.079 -0.413 0.687 RESID 184 (E): -2.074 -0.193 -1.454 -0.607 0.069 0.200 RESID 185 (N): -2.980 -0.138 -1.358 0.924 1.121 -0.453 RESID 186 (F): -2.542 0.451 ----- -1.392 0.702 0.467 RESID 187 (P): ----- -0.077 ----- -0.493 -0.594 ----- RESID 188 (N): ----- -0.043 ----- -0.696 -0.078 ----- RESID 189 (L): -0.038 -0.217 -0.791 -0.951 -0.093 0.111 RESID 190 (A): -0.874 0.032 -0.493 -1.113 0.393 0.019 RESID 191 (R): -2.298 0.042 -1.695 -1.124 -0.103 -0.344 RESID 192 (Q): -0.787 -0.004 -1.063 -0.900 0.058 0.031 RESID 193 (A): 1.120 0.161 ----- -0.232 2.341 0.027 RESID 194 (N): ----- -0.209 ----- 0.046 -1.079 ----- RESID 195 (V): -1.696 -0.321 -0.397 0.500 -0.375 0.374 RESID 196 (Q): -2.324 -0.190 0.597 0.774 0.645 -0.645 RESID 197 (I): 0.445 -0.211 -0.871 0.041 0.520 0.030 RESID 198 (Q): 1.611 -0.150 -0.606 -0.604 0.142 0.579 RESID 199 (E): -0.684 -0.195 -1.168 -0.306 -0.421 -0.064 RESID 200 (I): -0.408 0.206 -1.616 -0.509 0.268 -0.123 RESID 201 (Q): -2.746 -0.246 1.419 0.455 -0.328 -0.135 RESID 202 (R): -0.793 0.174 -0.024 -0.207 -0.674 0.220 RESID 203 (T): -4.001 -0.311 ----- -1.713 0.141 -0.400 RESID 204 (P): ----- 0.088 ----- 0.102 0.802 ----- RESID 205 (Q): ----- -0.158 ----- -1.117 0.118 ----- RESID 206 (R): -0.902 0.091 ----- -1.763 0.785 -0.816 RESID 207 (Y): ----- -0.189 ----- 0.807 0.351 ----- RESID 210 (R): ----- ----- ----- 2.029 -1.119 ----- RESID 211 (R): ----- ----- ----- 0.020 -0.321 ----- RESID 212 (A): ----- -0.070 ----- 0.347 0.825 ----- RESID 213 (T): -2.645 0.123 ----- -1.561 0.445 -0.074 RESID 214 (P): ----- -0.090 ----- -0.242 0.245 ----- RESID 215 (R): 1.408 -0.316 2.104 0.674 -0.222 0.641 RESID 216 (H): 5.092 -0.054 ----- -0.183 -0.200 1.030 RESID 217 (I): -0.738 -0.019 ----- -1.065 1.274 -0.024 RESID 218 (I): -1.911 0.054 0.199 0.182 0.391 0.439 RESID 219 (V): -0.938 -0.110 -1.027 -0.481 1.528 0.203 RESID 220 (R): -1.791 -0.346 1.177 -0.116 0.064 0.086 RESID 221 (F): 0.207 0.066 -0.994 0.212 -0.228 0.614 RESID 222 (T): -2.530 -0.237 -0.250 0.100 -0.723 -0.174 RESID 223 (K): -3.404 0.040 ----- 0.177 0.698 -0.333 RESID 224 (V): ----- 0.168 ----- -0.968 0.190 ----- RESID 225 (E): -0.229 0.107 -0.435 -0.638 -0.708 0.632 RESID 226 (M): -0.990 -0.133 -0.798 -0.584 -0.862 0.112 RESID 227 (K): 0.243 0.056 -0.981 -0.117 -0.796 -0.497 RESID 228 (E): -2.351 -0.105 0.815 -0.525 -0.545 -0.093 RESID 229 (K): -0.495 -0.145 0.826 0.526 0.349 0.356 RESID 230 (M): -0.441 -0.210 -1.094 -0.233 -0.726 0.272 RESID 231 (L): -0.823 -0.022 0.241 -0.253 0.062 0.095 RESID 232 (R): 1.139 -0.091 -0.324 0.672 0.307 0.269 RESID 233 (A): 0.229 -0.101 0.917 -0.243 -0.668 -0.191 RESID 234 (A): -0.650 -0.314 0.436 0.267 0.421 0.309 RESID 235 (R): 1.832 0.003 -0.402 -0.339 -0.618 0.258 RESID 236 (E): -0.097 -0.243 -0.673 0.192 -0.023 0.232 RESID 237 (K): 0.509 0.070 0.174 0.497 0.460 -0.143 RESID 238 (G): 0.693 ----- -0.777 0.647 ----- -0.207 RESID 239 (R): 0.906 -0.174 -0.122 0.226 -0.742 -0.362 RESID 240 (V): -0.116 -0.421 0.215 0.367 0.066 0.143 RESID 241 (T): -2.963 0.001 0.358 -0.577 0.941 0.447 RESID 242 (L): -5.991 -0.219 ----- 0.163 -0.016 -0.020 RESID 243 (K): ----- -0.147 ----- -1.341 -1.223 2.384 RESID 244 (G): 24.741 ----- -0.804 -0.036 ----- 0.543 RESID 245 (K): 1.216 -0.120 ----- -0.366 -0.738 0.012 RESID 246 (P): ----- 0.069 ----- 0.776 0.241 ----- RESID 247 (I): 1.357 -0.029 -0.064 0.399 -0.047 0.202 RESID 248 (R): -2.585 -0.119 -0.244 -0.019 -0.040 0.166 RESID 249 (L): -1.278 -0.016 -0.878 -0.017 -0.431 -0.087 RESID 250 (T): 0.037 -0.276 0.117 -1.332 -0.827 0.322 RESID 251 (V): 2.704 0.061 0.727 0.312 -0.639 -0.086 RESID 252 (D): ----- -0.707 ----- 1.749 1.424 ----- RESID 254 (S): ----- -0.441 ----- -0.124 0.083 ----- RESID 255 (A): ----- -0.078 ----- 0.267 -0.901 ----- RESID 256 (E): 0.022 -0.067 0.679 -0.244 0.303 0.163 RESID 257 (T): 3.150 -0.136 -0.634 -0.352 -0.273 -0.172 RESID 258 (L): 1.243 -0.154 ----- 0.430 0.160 0.831 RESID 259 (Q): 0.286 0.040 -0.614 -0.554 -1.101 0.115 RESID 260 (A): -0.123 -0.025 0.454 -0.294 -0.005 -0.199 RESID 261 (R): -1.520 -0.310 -0.205 1.448 -0.304 0.205 RESID 262 (R): 1.827 -0.138 0.471 -0.040 -0.020 -0.032 RESID 263 (E): -2.087 -0.114 0.001 -1.059 0.351 0.016 RESID 264 (W): -3.265 0.232 -1.267 -0.981 2.424 -0.732 RESID 265 (G): -0.879 ----- -0.574 1.000 ----- -0.076 RESID 266 (P): ----- 0.044 ----- -0.165 0.688 ----- RESID 267 (I): -0.065 -0.267 -1.534 0.062 0.861 -0.173 RESID 268 (F): 0.633 -0.516 -0.796 -0.052 0.695 0.627 RESID 269 (N): -2.477 -0.171 0.194 -0.187 -0.672 0.564 RESID 270 (I): 0.834 0.152 -0.279 -0.672 0.990 -0.513 RESID 271 (L): -2.502 0.173 0.227 -0.967 0.094 -0.043 RESID 272 (K): 0.564 -0.039 1.377 -1.283 0.070 0.935 RESID 273 (E): 1.556 -0.111 -1.155 -0.193 -0.327 0.035 RESID 274 (K): -1.502 -0.104 -0.961 -1.101 -1.043 -0.355 RESID 275 (N): -3.182 0.243 -0.034 0.438 0.204 -0.519 RESID 276 (F): -1.780 -0.095 -2.149 0.098 -0.901 -0.106 RESID 277 (Q): -1.281 -0.180 -1.639 0.123 0.200 0.067 RESID 278 (P): ----- 0.545 ----- -0.576 1.362 ----- RESID 279 (R): -6.635 -0.385 -0.126 0.603 0.717 -0.126 RESID 280 (I): 0.479 -0.061 -0.436 0.202 -1.281 0.084 RESID 281 (S): 2.200 -0.118 -0.594 -0.479 -0.883 0.533 RESID 282 (Y): -1.382 0.017 ----- -0.959 0.186 -0.257 RESID 283 (P): ----- 0.208 ----- 0.354 0.696 ----- RESID 284 (A): 7.218 -0.244 -0.240 0.003 0.277 0.226 RESID 285 (K): 2.190 0.334 0.562 -0.084 -0.409 0.848 RESID 286 (L): 2.068 0.097 0.343 0.140 -1.845 0.097 RESID 287 (S): 0.273 0.472 0.806 -0.726 1.866 0.653 RESID 288 (F): -5.198 -0.633 -1.246 0.378 -2.993 -0.127 RESID 289 (I): -1.016 -0.313 0.753 -0.450 -1.247 0.310 RESID 290 (S): 0.772 0.046 0.433 0.444 -0.844 0.167 RESID 291 (E): 0.542 -0.185 0.724 0.234 -2.336 0.219 RESID 292 (G): 25.207 ----- ----- 0.426 ----- 0.335 RESID 293 (E): -0.633 -0.099 -1.426 -0.581 0.842 -0.452 RESID 294 (I): 0.744 -0.505 -1.387 0.340 -0.889 -0.186 RESID 295 (K): 0.998 -0.417 -0.624 -1.686 -1.010 0.053 RESID 296 (Y): -3.601 -0.193 0.181 -0.128 0.469 -0.497 RESID 297 (F): -1.708 -0.273 0.086 0.175 0.035 0.615 RESID 298 (I): -0.259 0.011 -1.227 -0.626 -0.517 -0.393 RESID 299 (D): -4.526 -0.414 -1.104 0.115 -0.871 -0.393 RESID 300 (K): -4.744 -0.061 -0.159 0.182 0.543 -0.229 RESID 301 (Q): 2.879 -0.242 -0.710 -0.176 -1.157 -0.421 RESID 302 (M): 0.613 0.101 1.414 -0.167 0.894 0.874 RESID 303 (L): 0.515 0.538 ----- -0.577 -0.234 0.062 RESID 304 (R): 1.955 -0.107 0.481 0.410 0.191 1.006 RESID 305 (D): -0.898 -0.095 0.163 -0.107 -0.243 0.355 RESID 306 (F): 1.868 -0.074 ----- 0.093 1.257 -0.181 RESID 307 (V): -6.269 0.148 -0.784 -0.879 0.767 0.179 RESID 308 (T): 0.599 -0.394 -0.782 1.152 0.498 -0.358 RESID 309 (T): -5.225 -0.052 ----- -0.569 -1.013 -0.832 RESID 310 (R): 1.165 -0.051 -0.523 -0.919 0.056 -0.655 RESID 311 (P): ----- -0.183 ----- 0.192 0.497 ----- RESID 312 (A): ----- -0.228 ----- 0.248 -0.324 ----- RESID 313 (L): -0.668 -0.078 -0.125 -0.925 0.958 -0.622 RESID 314 (K): 1.042 -0.460 -0.604 0.161 -1.018 0.821 RESID 315 (E): -3.881 -0.144 -0.346 -0.277 -0.135 -0.020 RESID 316 (L): -2.538 0.009 0.343 -0.855 0.831 -0.377 RESID 317 (L): -2.630 0.157 -1.071 -1.150 1.582 -0.239 RESID 318 (K): -1.327 0.013 -0.440 0.140 -0.422 -0.460 RESID 319 (E): 2.385 -0.027 1.830 0.718 -0.596 -0.400 RESID 320 (A): 1.796 -0.016 -0.052 -0.554 -0.706 0.456 RESID 321 (L): 0.304 0.120 -0.615 -1.534 0.323 0.131 RESID 322 (N): 3.920 0.087 ----- -0.224 1.565 -0.017 RESID 323 (M): ----- ----- ----- -3.098 0.320 ----- RESID 324 (E): 1.873 -0.200 ----- 1.173 0.784 0.238 RESID 325 (R): ----- ----- ----- -0.100 0.157 ----- RESID 326 (N): 3.187 ----- ----- 1.192 ----- -0.601 RESID 327 (N): ----- 0.006 ----- 0.058 -0.219 ----- RESID 328 (R): 5.982 -0.252 ----- -0.214 1.670 -0.644 DATA CS_STAT_INFO N RMS: 3.790 ppm Count: 140 Average Difference: -0.063 +/- 3.803 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 172 Average Difference: 0.073 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 117 Average Difference: 0.244 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 0.728 ppm Count: 170 Average Difference: 0.146 +/- 0.715 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 162 Average Difference: 0.051 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 141 Average Difference: -0.088 +/- 0.457 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 44.738 0.532 RESID 157 (N): HA 5.120 5.120 5.805 -0.685 RESID 157 (N): C 175.250 175.250 173.896 1.354 RESID 157 (N): CA 52.680 52.680 52.824 -0.144 RESID 157 (N): CB 40.270 40.270 41.949 -1.679 RESID 158 (L): N 120.760 120.760 122.197 -1.437 RESID 158 (L): HA 4.630 4.630 4.769 -0.139 RESID 158 (L): CA 54.780 54.780 53.591 1.189 RESID 158 (L): CB 44.390 44.390 46.401 -2.011 RESID 158 (L): H 8.760 8.760 9.032 -0.272 RESID 159 (R): HA 5.330 5.330 4.737 0.593 RESID 159 (R): C 174.330 174.330 174.526 -0.196 RESID 159 (R): CA 54.020 54.020 55.051 -1.031 RESID 159 (R): CB 33.450 33.450 32.010 1.440 RESID 160 (L): N 122.550 122.550 127.354 -4.804 RESID 160 (L): HA 5.050 5.050 4.782 0.268 RESID 160 (L): C 176.470 176.470 174.328 2.142 RESID 160 (L): CA 52.990 52.990 54.172 -1.182 RESID 160 (L): CB 43.380 43.380 44.976 -1.596 RESID 160 (L): H 9.360 9.360 8.440 0.920 RESID 161 (I): N 127.980 127.980 126.493 1.487 RESID 161 (I): HA 3.920 3.920 4.156 -0.236 RESID 161 (I): C 175.320 175.320 175.175 0.145 RESID 161 (I): CA 61.620 61.620 60.582 1.038 RESID 161 (I): CB 40.410 40.410 39.851 0.559 RESID 161 (I): H 9.240 9.240 8.471 0.769 RESID 162 (G): N 115.560 115.560 113.291 2.269 RESID 162 (G): C 174.730 174.730 173.806 0.924 RESID 162 (G): CA 44.590 44.590 44.609 -0.019 RESID 162 (G): H 8.920 8.920 8.758 0.162 RESID 163 (V): N 125.950 125.950 120.326 5.624 RESID 163 (V): HA 3.840 3.840 4.382 -0.542 RESID 163 (V): CA 60.420 60.420 59.697 0.723 RESID 163 (V): CB 30.810 30.810 32.558 -1.748 RESID 163 (V): H 8.840 8.840 8.065 0.775 RESID 164 (P): HA 4.050 4.050 4.405 -0.355 RESID 164 (P): CA 63.600 63.600 62.850 0.750 RESID 164 (P): CB 32.150 32.150 32.126 0.024 RESID 165 (E): N 123.600 123.600 120.281 3.319 RESID 165 (E): HA 4.270 4.270 4.652 -0.382 RESID 165 (E): C 176.190 176.190 176.331 -0.141 RESID 165 (E): CA 56.420 56.420 55.822 0.598 RESID 165 (E): CB 29.980 29.980 31.763 -1.783 RESID 165 (E): H 8.650 8.650 8.417 0.233 RESID 166 (S): N 117.060 117.060 119.494 -2.434 RESID 166 (S): HA 4.520 4.520 4.753 -0.233 RESID 166 (S): CA 57.080 57.080 56.785 0.296 RESID 166 (S): CB 64.540 64.540 64.648 -0.108 RESID 166 (S): H 8.570 8.570 8.779 -0.209 RESID 167 (D): HA 4.240 4.240 4.430 -0.190 RESID 167 (D): CA 55.900 55.900 56.379 -0.479 RESID 167 (D): CB 40.350 40.350 40.302 0.048 RESID 168 (V): N 114.670 114.670 115.502 -0.832 RESID 168 (V): HA 4.110 4.110 4.231 -0.121 RESID 168 (V): C 175.330 175.330 175.752 -0.422 RESID 168 (V): CA 60.990 60.990 61.528 -0.538 RESID 168 (V): CB 31.920 31.920 31.017 0.903 RESID 168 (V): H 7.670 7.670 7.497 0.173 RESID 169 (E): N 124.450 124.450 122.082 2.368 RESID 169 (E): HA 3.900 3.900 4.123 -0.223 RESID 169 (E): C 174.200 174.200 175.275 -1.075 RESID 169 (E): CA 57.700 57.700 57.742 -0.042 RESID 169 (E): CB 31.530 31.530 30.402 1.128 RESID 169 (E): H 7.900 7.900 7.713 0.187 RESID 170 (N): N 121.180 121.180 122.368 -1.188 RESID 170 (N): HA 4.810 4.810 4.766 0.044 RESID 170 (N): CA 51.390 51.390 52.269 -0.879 RESID 170 (N): CB 39.120 39.120 39.767 -0.647 RESID 170 (N): H 7.230 7.230 8.038 -0.808 RESID 171 (G): CA 47.640 47.640 47.244 0.396 RESID 172 (T): N 117.710 117.710 117.074 0.636 RESID 172 (T): HA 3.940 3.940 3.901 0.039 RESID 172 (T): C 175.870 175.870 176.912 -1.042 RESID 172 (T): CA 65.440 65.440 66.667 -1.227 RESID 172 (T): CB 68.690 68.690 68.481 0.209 RESID 172 (T): H 7.810 7.810 8.117 -0.307 RESID 173 (K): N 122.140 122.140 121.846 0.294 RESID 173 (K): HA 4.090 4.090 4.043 0.047 RESID 173 (K): C 179.550 179.550 179.082 0.468 RESID 173 (K): CA 58.490 58.490 59.443 -0.953 RESID 173 (K): CB 32.340 32.340 32.132 0.208 RESID 173 (K): H 8.060 8.060 7.588 0.472 RESID 174 (L): N 121.140 121.140 119.613 1.527 RESID 174 (L): HA 3.880 3.880 3.960 -0.080 RESID 174 (L): C 178.410 178.410 179.249 -0.839 RESID 174 (L): CA 58.160 58.160 57.927 0.233 RESID 174 (L): CB 42.330 42.330 41.658 0.672 RESID 174 (L): H 8.220 8.220 8.035 0.185 RESID 175 (E): N 119.870 119.870 118.820 1.050 RESID 175 (E): HA 3.640 3.640 3.868 -0.228 RESID 175 (E): C 178.860 178.860 179.245 -0.385 RESID 175 (E): CA 60.410 60.410 59.691 0.720 RESID 175 (E): CB 28.870 28.870 29.235 -0.365 RESID 175 (E): H 8.440 8.440 7.906 0.534 RESID 176 (N): N 118.290 118.290 117.452 0.838 RESID 176 (N): HA 4.330 4.330 4.464 -0.134 RESID 176 (N): C 177.110 177.110 177.716 -0.606 RESID 176 (N): CA 55.810 55.810 56.109 -0.299 RESID 176 (N): CB 37.860 37.860 37.933 -0.073 RESID 176 (N): H 8.100 8.100 8.040 0.060 RESID 177 (T): N 119.380 119.380 117.733 1.647 RESID 177 (T): HA 3.880 3.880 3.924 -0.044 RESID 177 (T): C 175.580 175.580 176.552 -0.972 RESID 177 (T): CA 66.790 66.790 66.446 0.344 RESID 177 (T): CB 67.950 67.950 68.480 -0.530 RESID 177 (T): H 8.260 8.260 8.032 0.228 RESID 178 (L): N 121.970 121.970 122.170 -0.200 RESID 178 (L): HA 3.900 3.900 3.994 -0.094 RESID 178 (L): CA 57.640 57.640 58.344 -0.704 RESID 178 (L): CB 40.560 40.560 41.802 -1.242 RESID 178 (L): H 7.850 7.850 7.802 0.048 RESID 179 (Q): N 118.290 118.290 118.703 -0.413 RESID 179 (Q): HA 3.950 3.950 3.899 0.051 RESID 179 (Q): C 178.520 178.520 178.227 0.293 RESID 179 (Q): CA 58.960 58.960 59.435 -0.475 RESID 179 (Q): CB 27.090 27.090 28.438 -1.348 RESID 179 (Q): H 7.930 7.930 7.872 0.058 RESID 180 (D): N 121.570 121.570 120.288 1.282 RESID 180 (D): HA 4.300 4.300 4.403 -0.103 RESID 180 (D): C 179.320 179.320 178.918 0.402 RESID 180 (D): CA 57.470 57.470 57.690 -0.220 RESID 180 (D): CB 39.560 39.560 40.450 -0.890 RESID 180 (D): H 8.450 8.450 7.982 0.468 RESID 181 (I): N 121.280 121.280 120.549 0.731 RESID 181 (I): HA 3.340 3.340 3.610 -0.270 RESID 181 (I): C 179.000 179.000 178.091 0.909 RESID 181 (I): CA 65.760 65.760 65.404 0.356 RESID 181 (I): CB 38.060 38.060 37.911 0.149 RESID 181 (I): H 8.150 8.150 7.622 0.528 RESID 182 (I): N 122.660 122.660 119.848 2.812 RESID 182 (I): HA 3.630 3.630 3.766 -0.136 RESID 182 (I): C 177.360 177.360 178.406 -1.046 RESID 182 (I): CA 66.280 66.280 65.748 0.532 RESID 182 (I): CB 37.650 37.650 37.632 0.018 RESID 182 (I): H 8.330 8.330 7.608 0.722 RESID 183 (Q): N 118.280 118.280 117.947 0.333 RESID 183 (Q): HA 3.700 3.700 4.026 -0.326 RESID 183 (Q): C 177.200 177.200 178.192 -0.992 RESID 183 (Q): CA 58.800 58.800 58.678 0.122 RESID 183 (Q): CB 28.150 28.150 28.578 -0.429 RESID 183 (Q): H 8.500 8.500 7.818 0.682 RESID 184 (E): N 116.240 116.240 118.407 -2.167 RESID 184 (E): HA 3.870 3.870 4.066 -0.196 RESID 184 (E): C 176.710 176.710 177.632 -0.922 RESID 184 (E): CA 58.080 58.080 58.705 -0.624 RESID 184 (E): CB 29.910 29.910 29.866 0.044 RESID 184 (E): H 8.040 8.040 7.941 0.099 RESID 185 (N): N 111.370 111.370 113.013 -1.643 RESID 185 (N): HA 4.450 4.450 4.664 -0.214 RESID 185 (N): C 173.760 173.760 174.646 -0.886 RESID 185 (N): CA 54.800 54.800 53.747 1.053 RESID 185 (N): CB 41.800 41.800 40.741 1.059 RESID 185 (N): H 7.110 7.110 7.575 -0.465 RESID 186 (F): N 117.200 117.200 119.100 -1.900 RESID 186 (F): HA 5.490 5.490 5.065 0.425 RESID 186 (F): CA 52.530 52.530 53.788 -1.258 RESID 186 (F): CB 38.990 38.990 38.255 0.735 RESID 186 (F): H 8.490 8.490 8.034 0.456 RESID 187 (P): HA 4.140 4.140 4.203 -0.063 RESID 187 (P): CA 65.140 65.140 65.873 -0.733 RESID 187 (P): CB 31.470 31.470 32.005 -0.535 RESID 188 (N): HA 4.430 4.430 4.480 -0.050 RESID 188 (N): CA 55.450 55.450 55.745 -0.295 RESID 188 (N): CB 37.420 37.420 37.728 -0.308 RESID 189 (L): N 121.260 121.260 120.243 1.017 RESID 189 (L): HA 4.060 4.060 3.947 0.113 RESID 189 (L): C 178.180 178.180 178.508 -0.328 RESID 189 (L): CA 56.850 56.850 57.973 -1.123 RESID 189 (L): CB 41.830 41.830 41.768 0.062 RESID 189 (L): H 7.710 7.710 7.668 0.042 RESID 190 (A): N 120.060 120.060 121.367 -1.307 RESID 190 (A): HA 4.060 4.060 4.035 0.025 RESID 190 (A): C 178.270 178.270 179.130 -0.860 RESID 190 (A): CA 53.730 53.730 54.985 -1.255 RESID 190 (A): CB 18.650 18.650 18.337 0.313 RESID 190 (A): H 7.790 7.790 7.808 -0.018 RESID 191 (R): N 115.850 115.850 117.345 -1.495 RESID 191 (R): HA 4.110 4.110 4.124 -0.014 RESID 191 (R): C 177.200 177.200 179.040 -1.840 RESID 191 (R): CA 57.280 57.280 58.047 -0.767 RESID 191 (R): CB 30.360 30.360 29.911 0.449 RESID 191 (R): H 7.490 7.490 7.768 -0.278 RESID 192 (Q): N 117.100 117.100 118.061 -0.961 RESID 192 (Q): HA 4.110 4.110 4.177 -0.067 RESID 192 (Q): C 175.680 175.680 177.008 -1.328 RESID 192 (Q): CA 56.530 56.530 56.751 -0.221 RESID 192 (Q): CB 29.280 29.280 28.812 0.468 RESID 192 (Q): H 7.740 7.740 7.690 0.050 RESID 193 (A): N 120.830 120.830 120.606 0.224 RESID 193 (A): HA 4.160 4.160 4.005 0.155 RESID 193 (A): CA 52.540 52.540 52.792 -0.252 RESID 193 (A): CB 19.200 19.200 16.917 2.283 RESID 193 (A): H 7.920 7.920 7.944 -0.024 RESID 194 (N): HA 4.560 4.560 4.774 -0.214 RESID 194 (N): CA 53.010 53.010 52.993 0.017 RESID 194 (N): CB 38.280 38.280 39.477 -1.197 RESID 195 (V): N 119.820 119.820 121.196 -1.376 RESID 195 (V): HA 3.890 3.890 4.202 -0.312 RESID 195 (V): C 174.930 174.930 175.151 -0.221 RESID 195 (V): CA 62.620 62.620 61.965 0.655 RESID 195 (V): CB 31.960 31.960 32.291 -0.331 RESID 195 (V): H 8.180 8.180 7.769 0.411 RESID 196 (Q): N 124.940 124.940 128.271 -3.331 RESID 196 (Q): HA 4.470 4.470 4.660 -0.190 RESID 196 (Q): C 175.260 175.260 174.643 0.617 RESID 196 (Q): CA 55.150 55.150 54.490 0.660 RESID 196 (Q): CB 30.410 30.410 29.925 0.484 RESID 196 (Q): H 8.130 8.130 8.743 -0.613 RESID 197 (I): N 125.340 125.340 124.820 0.520 RESID 197 (I): HA 3.940 3.940 4.043 -0.103 RESID 197 (I): C 175.050 175.050 175.480 -0.430 RESID 197 (I): CA 61.150 61.150 60.953 0.197 RESID 197 (I): CB 39.650 39.650 38.958 0.692 RESID 197 (I): H 8.900 8.900 8.745 0.155 RESID 198 (Q): N 126.980 126.980 126.395 0.585 RESID 198 (Q): HA 4.180 4.180 4.316 -0.136 RESID 198 (Q): C 175.360 175.360 175.872 -0.512 RESID 198 (Q): CA 56.700 56.700 56.826 -0.126 RESID 198 (Q): CB 30.360 30.360 30.669 -0.309 RESID 198 (Q): H 9.020 9.020 8.484 0.536 RESID 199 (E): N 116.650 116.650 117.062 -0.412 RESID 199 (E): HA 4.420 4.420 4.609 -0.189 RESID 199 (E): C 172.930 172.930 174.429 -1.499 RESID 199 (E): CA 55.470 55.470 56.145 -0.675 RESID 199 (E): CB 33.650 33.650 33.629 0.021 RESID 199 (E): H 7.570 7.570 7.625 -0.055 RESID 200 (I): N 122.690 122.690 122.696 -0.006 RESID 200 (I): HA 5.050 5.050 4.848 0.202 RESID 200 (I): C 172.540 172.540 174.140 -1.600 RESID 200 (I): CA 59.770 59.770 60.313 -0.543 RESID 200 (I): CB 40.760 40.760 40.717 0.043 RESID 200 (I): H 8.460 8.460 8.573 -0.113 RESID 201 (Q): N 120.700 120.700 124.039 -3.339 RESID 201 (Q): HA 4.550 4.550 4.725 -0.175 RESID 201 (Q): C 174.830 174.830 173.300 1.530 RESID 201 (Q): CA 54.680 54.680 54.262 0.418 RESID 201 (Q): CB 32.480 32.480 32.495 -0.014 RESID 201 (Q): H 8.240 8.240 8.499 -0.259 RESID 202 (R): N 121.290 121.290 122.482 -1.192 RESID 202 (R): HA 4.890 4.890 4.875 0.015 RESID 202 (R): C 175.650 175.650 175.980 -0.330 RESID 202 (R): CA 55.380 55.380 55.824 -0.444 RESID 202 (R): CB 30.700 30.700 31.395 -0.695 RESID 202 (R): H 8.790 8.790 8.647 0.143 RESID 203 (T): N 115.260 115.260 119.767 -4.507 RESID 203 (T): HA 4.560 4.560 4.935 -0.375 RESID 203 (T): CA 56.920 56.920 58.660 -1.740 RESID 203 (T): CB 71.090 71.090 71.223 -0.133 RESID 203 (T): H 8.110 8.110 8.776 -0.666 RESID 204 (P): HA 4.820 4.820 4.672 0.148 RESID 204 (P): CA 62.930 62.930 63.084 -0.154 RESID 204 (P): CB 34.070 34.070 32.703 1.367 RESID 205 (Q): HA 3.870 3.870 4.099 -0.229 RESID 205 (Q): CA 58.040 58.040 58.843 -0.803 RESID 205 (Q): CB 28.940 28.940 28.549 0.391 RESID 206 (R): N 117.790 117.790 117.124 0.666 RESID 206 (R): HA 4.310 4.310 4.399 -0.089 RESID 206 (R): CA 55.110 55.110 55.668 -0.558 RESID 206 (R): CB 31.260 31.260 30.552 0.708 RESID 206 (R): H 7.640 7.640 8.533 -0.893 RESID 207 (Y): HA 4.290 4.290 4.557 -0.267 RESID 207 (Y): CA 57.400 57.400 57.390 0.010 RESID 207 (Y): CB 38.950 38.950 38.924 0.026 RESID 210 (R): CA 58.800 58.800 57.542 1.258 RESID 210 (R): CB 29.770 29.770 30.279 -0.509 RESID 211 (R): CA 55.850 55.850 55.912 -0.062 RESID 211 (R): CB 30.960 30.960 30.864 0.096 RESID 212 (A): HA 4.180 4.180 4.293 -0.113 RESID 212 (A): CA 53.280 53.280 52.021 1.259 RESID 212 (A): CB 19.420 19.420 19.100 0.320 RESID 213 (T): N 110.780 110.780 113.609 -2.829 RESID 213 (T): HA 4.590 4.590 4.446 0.144 RESID 213 (T): CA 58.410 58.410 60.167 -1.757 RESID 213 (T): CB 69.580 69.580 69.010 0.570 RESID 213 (T): H 7.390 7.390 7.482 -0.092 RESID 214 (P): HA 4.430 4.430 4.529 -0.099 RESID 214 (P): CA 62.370 62.370 62.477 -0.107 RESID 214 (P): CB 32.860 32.860 32.836 0.024 RESID 215 (R): N 123.370 123.370 121.805 1.565 RESID 215 (R): HA 4.070 4.070 4.361 -0.291 RESID 215 (R): C 178.150 178.150 176.544 1.606 RESID 215 (R): CA 56.830 56.830 56.321 0.509 RESID 215 (R): CB 31.130 31.130 31.162 -0.032 RESID 215 (R): H 9.080 9.080 8.403 0.677 RESID 216 (H): N 122.770 122.770 118.547 4.223 RESID 216 (H): HA 4.680 4.680 4.818 -0.138 RESID 216 (H): CA 55.150 55.150 55.261 -0.111 RESID 216 (H): CB 32.350 32.350 32.453 -0.103 RESID 216 (H): H 8.970 8.970 8.008 0.962 RESID 217 (I): N 119.380 119.380 120.704 -1.324 RESID 217 (I): HA 4.560 4.560 4.540 0.020 RESID 217 (I): CA 59.680 59.680 60.975 -1.295 RESID 217 (I): CB 41.330 41.330 39.516 1.814 RESID 217 (I): H 8.240 8.240 8.305 -0.065 RESID 218 (I): N 124.610 124.610 127.003 -2.393 RESID 218 (I): HA 4.890 4.890 4.856 0.034 RESID 218 (I): C 175.090 175.090 175.018 0.072 RESID 218 (I): CA 58.820 58.820 58.394 0.426 RESID 218 (I): CB 39.100 39.100 38.506 0.594 RESID 218 (I): H 8.990 8.990 8.521 0.469 RESID 219 (V): N 125.660 125.660 126.794 -1.134 RESID 219 (V): HA 4.370 4.370 4.470 -0.100 RESID 219 (V): C 173.230 173.230 174.175 -0.945 RESID 219 (V): CA 60.060 60.060 60.870 -0.810 RESID 219 (V): CB 34.560 34.560 34.212 0.348 RESID 219 (V): H 8.790 8.790 8.569 0.221 RESID 220 (R): N 126.240 126.240 127.599 -1.359 RESID 220 (R): HA 4.670 4.670 4.956 -0.286 RESID 220 (R): C 175.790 175.790 174.656 1.134 RESID 220 (R): CA 54.390 54.390 54.417 -0.027 RESID 220 (R): CB 32.380 32.380 32.490 -0.110 RESID 220 (R): H 8.640 8.640 8.608 0.032 RESID 221 (F): N 126.560 126.560 126.495 0.065 RESID 221 (F): HA 4.790 4.790 4.699 0.091 RESID 221 (F): C 175.590 175.590 176.595 -1.005 RESID 221 (F): CA 58.290 58.290 58.291 -0.001 RESID 221 (F): CB 40.760 40.760 40.953 -0.194 RESID 221 (F): H 9.250 9.250 8.631 0.619 RESID 222 (T): N 114.780 114.780 116.906 -2.126 RESID 222 (T): HA 3.900 3.900 4.190 -0.290 RESID 222 (T): C 174.910 174.910 175.282 -0.372 RESID 222 (T): CA 65.610 65.610 65.187 0.423 RESID 222 (T): CB 68.390 68.390 69.332 -0.942 RESID 222 (T): H 8.290 8.290 8.424 -0.134 RESID 223 (K): N 118.710 118.710 121.823 -3.113 RESID 223 (K): HA 4.740 4.740 4.664 0.076 RESID 223 (K): CA 54.130 54.130 54.863 -0.733 RESID 223 (K): CB 33.910 33.910 33.384 0.526 RESID 223 (K): H 7.900 7.900 8.063 -0.163 RESID 224 (V): HA 3.800 3.800 3.582 0.218 RESID 224 (V): CA 65.400 65.400 65.884 -0.484 RESID 224 (V): CB 31.490 31.490 31.686 -0.195 RESID 225 (E): N 120.080 120.080 120.465 -0.385 RESID 225 (E): HA 4.060 4.060 3.999 0.061 RESID 225 (E): C 178.150 178.150 178.364 -0.214 RESID 225 (E): CA 58.950 58.950 59.335 -0.385 RESID 225 (E): CB 28.640 28.640 29.016 -0.376 RESID 225 (E): H 9.190 9.190 8.527 0.663 RESID 226 (M): N 118.130 118.130 118.605 -0.475 RESID 226 (M): HA 3.900 3.900 4.025 -0.125 RESID 226 (M): C 176.870 176.870 177.729 -0.859 RESID 226 (M): CA 57.190 57.190 57.848 -0.658 RESID 226 (M): CB 31.280 31.280 32.163 -0.883 RESID 226 (M): H 7.470 7.470 7.360 0.110 RESID 227 (K): N 119.370 119.370 118.739 0.631 RESID 227 (K): HA 3.390 3.390 3.222 0.168 RESID 227 (K): C 177.370 177.370 178.357 -0.987 RESID 227 (K): CA 59.480 59.480 59.542 -0.062 RESID 227 (K): CB 31.260 31.260 32.111 -0.851 RESID 227 (K): H 6.980 6.980 7.468 -0.488 RESID 228 (E): N 116.640 116.640 118.912 -2.272 RESID 228 (E): HA 3.810 3.810 3.882 -0.072 RESID 228 (E): C 179.260 179.260 178.519 0.741 RESID 228 (E): CA 58.960 58.960 59.392 -0.432 RESID 228 (E): CB 28.920 28.920 29.275 -0.355 RESID 228 (E): H 7.660 7.660 7.761 -0.101 RESID 229 (K): N 118.920 118.920 119.524 -0.604 RESID 229 (K): HA 3.740 3.740 3.833 -0.093 RESID 229 (K): C 179.450 179.450 178.502 0.948 RESID 229 (K): CA 59.730 59.730 59.474 0.256 RESID 229 (K): CB 32.560 32.560 32.206 0.354 RESID 229 (K): H 7.930 7.930 7.614 0.316 RESID 230 (M): N 119.030 119.030 119.452 -0.422 RESID 230 (M): HA 3.480 3.480 3.688 -0.208 RESID 230 (M): C 176.880 176.880 177.955 -1.075 RESID 230 (M): CA 58.520 58.520 58.740 -0.220 RESID 230 (M): CB 31.590 31.590 32.303 -0.713 RESID 230 (M): H 7.740 7.740 7.427 0.313 RESID 231 (L): N 118.880 118.880 119.267 -0.387 RESID 231 (L): HA 3.760 3.760 3.756 0.004 RESID 231 (L): C 179.130 179.130 178.581 0.549 RESID 231 (L): CA 57.710 57.710 57.947 -0.237 RESID 231 (L): CB 41.520 41.520 41.404 0.116 RESID 231 (L): H 7.840 7.840 7.700 0.140 RESID 232 (R): N 119.170 119.170 119.364 -0.194 RESID 232 (R): HA 3.770 3.770 3.821 -0.051 RESID 232 (R): C 178.200 178.200 178.187 0.013 RESID 232 (R): CA 59.360 59.360 59.560 -0.200 RESID 232 (R): CB 29.720 29.720 30.062 -0.342 RESID 232 (R): H 8.080 8.080 7.861 0.219 RESID 233 (A): N 121.390 121.390 120.891 0.499 RESID 233 (A): HA 3.890 3.890 4.039 -0.149 RESID 233 (A): C 180.430 180.430 179.352 1.078 RESID 233 (A): CA 54.560 54.560 54.767 -0.207 RESID 233 (A): CB 16.910 16.910 17.877 -0.967 RESID 233 (A): H 7.580 7.580 7.675 -0.095 RESID 234 (A): N 120.730 120.730 121.442 -0.712 RESID 234 (A): HA 3.950 3.950 4.286 -0.336 RESID 234 (A): C 179.950 179.950 179.506 0.444 RESID 234 (A): CA 55.420 55.420 55.173 0.246 RESID 234 (A): CB 18.890 18.890 18.493 0.397 RESID 234 (A): H 8.000 8.000 7.710 0.290 RESID 235 (R): N 120.080 120.080 117.585 2.495 RESID 235 (R): HA 3.970 3.970 3.934 0.036 RESID 235 (R): C 178.900 178.900 179.232 -0.332 RESID 235 (R): CA 59.090 59.090 59.563 -0.473 RESID 235 (R): CB 29.500 29.500 30.216 -0.716 RESID 235 (R): H 8.140 8.140 7.939 0.201 RESID 236 (E): N 118.410 118.410 118.823 -0.413 RESID 236 (E): HA 3.910 3.910 4.096 -0.186 RESID 236 (E): C 178.010 178.010 178.642 -0.632 RESID 236 (E): CA 58.490 58.490 58.664 -0.174 RESID 236 (E): CB 29.440 29.440 29.686 -0.245 RESID 236 (E): H 8.040 8.040 7.850 0.190 RESID 237 (K): N 118.720 118.720 118.190 0.530 RESID 237 (K): HA 4.200 4.200 4.113 0.087 RESID 237 (K): C 178.260 178.260 177.939 0.321 RESID 237 (K): CA 57.780 57.780 57.374 0.406 RESID 237 (K): CB 33.480 33.480 32.911 0.569 RESID 237 (K): H 7.820 7.820 7.927 -0.107 RESID 238 (G): N 107.260 107.260 106.272 0.988 RESID 238 (G): C 172.950 172.950 174.029 -1.079 RESID 238 (G): CA 46.010 46.010 45.473 0.537 RESID 238 (G): H 8.000 8.000 8.165 -0.165 RESID 239 (R): N 121.760 121.760 120.783 0.977 RESID 239 (R): HA 4.320 4.320 4.499 -0.179 RESID 239 (R): C 173.520 173.520 174.095 -0.575 RESID 239 (R): CA 55.630 55.630 55.777 -0.147 RESID 239 (R): CB 31.420 31.420 32.025 -0.605 RESID 239 (R): H 7.410 7.410 7.745 -0.335 RESID 240 (V): N 126.490 126.490 127.382 -0.892 RESID 240 (V): HA 4.130 4.130 4.647 -0.517 RESID 240 (V): C 175.120 175.120 174.774 0.346 RESID 240 (V): CA 60.780 60.780 61.151 -0.371 RESID 240 (V): CB 33.570 33.570 34.182 -0.612 RESID 240 (V): H 8.800 8.800 8.771 0.029 RESID 241 (T): N 115.050 115.050 117.728 -2.678 RESID 241 (T): HA 5.040 5.040 5.067 -0.027 RESID 241 (T): C 173.640 173.640 173.343 0.297 RESID 241 (T): CA 59.290 59.290 59.606 -0.316 RESID 241 (T): CB 72.630 72.630 71.563 1.067 RESID 241 (T): H 8.880 8.880 8.139 0.741 RESID 242 (L): N 118.610 118.610 124.786 -6.176 RESID 242 (L): HA 4.500 4.500 4.701 -0.201 RESID 242 (L): CA 53.800 53.800 53.673 0.127 RESID 242 (L): CB 43.920 43.920 43.839 0.081 RESID 242 (L): H 8.760 8.760 8.755 0.005 RESID 243 (K): HA 3.740 3.740 3.875 -0.135 RESID 243 (K): CA 55.990 55.990 57.587 -1.597 RESID 243 (K): CB 29.030 29.030 30.332 -1.302 RESID 243 (K): H 11.730 11.730 9.231 2.499 RESID 244 (G): N 128.890 128.890 103.273 25.617 RESID 244 (G): C 173.220 173.220 174.424 -1.204 RESID 244 (G): CA 45.100 45.100 45.269 -0.169 RESID 244 (G): H 9.020 9.020 8.219 0.801 RESID 245 (K): N 123.000 123.000 122.059 0.941 RESID 245 (K): HA 4.700 4.700 4.775 -0.075 RESID 245 (K): CA 52.710 52.710 53.001 -0.291 RESID 245 (K): CB 32.510 32.510 33.326 -0.816 RESID 245 (K): H 7.670 7.670 7.682 -0.012 RESID 246 (P): HA 4.540 4.540 4.471 0.069 RESID 246 (P): CA 63.570 63.570 62.839 0.731 RESID 246 (P): CB 32.180 32.180 31.818 0.362 RESID 247 (I): N 119.200 119.200 117.647 1.553 RESID 247 (I): HA 4.580 4.580 4.637 -0.057 RESID 247 (I): C 173.710 173.710 174.037 -0.327 RESID 247 (I): CA 59.500 59.500 59.052 0.448 RESID 247 (I): CB 41.630 41.630 41.648 -0.018 RESID 247 (I): H 8.420 8.420 8.247 0.173 RESID 248 (R): N 117.120 117.120 118.917 -1.797 RESID 248 (R): HA 4.690 4.690 4.851 -0.161 RESID 248 (R): C 173.680 173.680 174.502 -0.822 RESID 248 (R): CA 54.840 54.840 54.879 -0.039 RESID 248 (R): CB 34.000 34.000 33.497 0.503 RESID 248 (R): H 8.410 8.410 8.247 0.163 RESID 249 (L): N 125.160 125.160 124.349 0.811 RESID 249 (L): HA 5.240 5.240 5.178 0.062 RESID 249 (L): C 175.560 175.560 176.811 -1.251 RESID 249 (L): CA 53.990 53.990 53.816 0.174 RESID 249 (L): CB 44.060 44.060 44.528 -0.468 RESID 249 (L): H 8.660 8.660 8.646 0.014 RESID 250 (T): N 116.470 116.470 116.077 0.393 RESID 250 (T): HA 4.580 4.580 4.744 -0.164 RESID 250 (T): C 171.980 171.980 172.514 -0.534 RESID 250 (T): CA 59.370 59.370 60.374 -1.004 RESID 250 (T): CB 70.790 70.790 71.727 -0.937 RESID 250 (T): H 8.860 8.860 8.506 0.354 RESID 251 (V): N 117.290 117.290 114.234 3.056 RESID 251 (V): HA 4.550 4.550 4.361 0.189 RESID 251 (V): C 174.770 174.770 175.055 -0.285 RESID 251 (V): CA 60.910 60.910 60.389 0.521 RESID 251 (V): CB 33.870 33.870 33.674 0.196 RESID 251 (V): H 8.070 8.070 8.077 -0.007 RESID 252 (D): HA 4.300 4.300 4.734 -0.434 RESID 252 (D): CA 55.800 55.800 53.643 2.157 RESID 252 (D): CB 42.700 42.700 41.787 0.913 RESID 254 (S): HA 4.280 4.280 4.577 -0.297 RESID 254 (S): CA 57.590 57.590 56.748 0.842 RESID 254 (S): CB 63.810 63.810 65.346 -1.536 RESID 255 (A): HA 4.000 4.000 4.040 -0.040 RESID 255 (A): CA 55.220 55.220 54.986 0.235 RESID 255 (A): CB 18.000 18.000 18.607 -0.607 RESID 256 (E): N 118.420 118.420 118.903 -0.483 RESID 256 (E): HA 3.960 3.960 3.902 0.058 RESID 256 (E): C 179.050 179.050 178.421 0.629 RESID 256 (E): CA 59.690 59.690 59.724 -0.034 RESID 256 (E): CB 28.920 28.920 29.146 -0.226 RESID 256 (E): H 8.770 8.770 8.224 0.546 RESID 257 (T): N 119.340 119.340 116.500 2.840 RESID 257 (T): HA 3.900 3.900 3.958 -0.058 RESID 257 (T): C 175.990 175.990 176.955 -0.965 RESID 257 (T): CA 65.720 65.720 65.894 -0.174 RESID 257 (T): CB 67.970 67.970 68.432 -0.462 RESID 257 (T): H 7.980 7.980 8.023 -0.043 RESID 258 (L): N 122.650 122.650 121.559 1.091 RESID 258 (L): HA 3.790 3.790 3.825 -0.035 RESID 258 (L): CA 58.310 58.310 58.457 -0.147 RESID 258 (L): CB 41.480 41.480 41.397 0.083 RESID 258 (L): H 8.270 8.270 7.742 0.528 RESID 259 (Q): N 119.290 119.290 118.772 0.518 RESID 259 (Q): HA 3.920 3.920 3.868 0.052 RESID 259 (Q): C 177.610 177.610 178.173 -0.563 RESID 259 (Q): CA 58.590 58.590 59.122 -0.532 RESID 259 (Q): CB 27.590 27.590 28.670 -1.080 RESID 259 (Q): H 8.080 8.080 7.866 0.214 RESID 260 (A): N 122.190 122.190 122.163 0.027 RESID 260 (A): HA 3.960 3.960 4.189 -0.229 RESID 260 (A): C 180.380 180.380 179.948 0.432 RESID 260 (A): CA 54.920 54.920 54.920 -0.000 RESID 260 (A): CB 18.150 18.150 18.286 -0.136 RESID 260 (A): H 7.850 7.850 7.757 0.093 RESID 261 (R): N 116.960 116.960 118.377 -1.417 RESID 261 (R): HA 3.840 3.840 4.140 -0.300 RESID 261 (R): C 179.040 179.040 178.907 0.133 RESID 261 (R): CA 60.420 60.420 58.814 1.606 RESID 261 (R): CB 29.720 29.720 29.883 -0.163 RESID 261 (R): H 8.160 8.160 7.988 0.172 RESID 262 (R): N 120.630 120.630 119.722 0.908 RESID 262 (R): HA 3.950 3.950 4.068 -0.118 RESID 262 (R): C 179.880 179.880 179.479 0.401 RESID 262 (R): CA 59.210 59.210 59.168 0.042 RESID 262 (R): CB 29.950 29.950 30.002 -0.051 RESID 262 (R): H 7.950 7.950 8.003 -0.053 RESID 263 (E): N 119.350 119.350 120.443 -1.093 RESID 263 (E): HA 3.920 3.920 3.995 -0.075 RESID 263 (E): C 178.200 178.200 178.762 -0.562 RESID 263 (E): CA 58.360 58.360 59.318 -0.958 RESID 263 (E): CB 29.510 29.510 29.408 0.102 RESID 263 (E): H 8.030 8.030 7.928 0.102 RESID 264 (W): N 115.540 115.540 119.777 -4.237 RESID 264 (W): HA 4.890 4.890 4.610 0.280 RESID 264 (W): C 177.050 177.050 178.078 -1.028 RESID 264 (W): CA 57.260 57.260 58.505 -1.245 RESID 264 (W): CB 31.870 31.870 29.268 2.602 RESID 264 (W): H 7.450 7.450 8.272 -0.822 RESID 265 (G): N 107.210 107.210 108.065 -0.855 RESID 265 (G): C 172.760 172.760 173.331 -0.571 RESID 265 (G): CA 49.140 49.140 48.179 0.961 RESID 265 (G): H 7.900 7.900 7.950 -0.050 RESID 266 (P): HA 4.260 4.260 4.218 0.042 RESID 266 (P): CA 65.730 65.730 65.936 -0.206 RESID 266 (P): CB 32.060 32.060 31.365 0.695 RESID 267 (I): N 117.340 117.340 117.395 -0.055 RESID 267 (I): HA 3.380 3.380 3.651 -0.271 RESID 267 (I): C 176.360 176.360 177.911 -1.551 RESID 267 (I): CA 65.110 65.110 65.112 -0.002 RESID 267 (I): CB 38.850 38.850 37.985 0.865 RESID 267 (I): H 7.610 7.610 7.756 -0.146 RESID 268 (F): N 120.580 120.580 120.161 0.419 RESID 268 (F): HA 3.420 3.420 3.956 -0.536 RESID 268 (F): C 176.540 176.540 177.169 -0.629 RESID 268 (F): CA 62.420 62.420 62.469 -0.049 RESID 268 (F): CB 39.860 39.860 39.278 0.582 RESID 268 (F): H 8.980 8.980 8.413 0.567 RESID 269 (N): N 115.760 115.760 118.229 -2.469 RESID 269 (N): HA 4.300 4.300 4.449 -0.149 RESID 269 (N): C 177.910 177.910 177.929 -0.019 RESID 269 (N): CA 56.450 56.450 56.443 0.007 RESID 269 (N): CB 37.830 37.830 38.163 -0.332 RESID 269 (N): H 8.610 8.610 8.107 0.503 RESID 270 (I): N 121.250 121.250 121.174 0.076 RESID 270 (I): HA 3.700 3.700 3.637 0.063 RESID 270 (I): C 177.420 177.420 177.985 -0.565 RESID 270 (I): CA 64.800 64.800 65.563 -0.763 RESID 270 (I): CB 38.770 38.770 37.787 0.983 RESID 270 (I): H 7.270 7.270 7.756 -0.486 RESID 271 (L): N 116.960 116.960 119.313 -2.353 RESID 271 (L): HA 3.600 3.600 3.479 0.121 RESID 271 (L): C 178.810 178.810 178.614 0.196 RESID 271 (L): CA 57.030 57.030 57.888 -0.858 RESID 271 (L): CB 41.110 41.110 40.878 0.232 RESID 271 (L): H 7.720 7.720 7.720 -0.000 RESID 272 (K): N 120.260 120.260 119.559 0.701 RESID 272 (K): HA 3.730 3.730 3.759 -0.029 RESID 272 (K): C 180.550 180.550 178.961 1.589 RESID 272 (K): CA 58.460 58.460 59.734 -1.274 RESID 272 (K): CB 32.090 32.090 31.918 0.172 RESID 272 (K): H 8.610 8.610 7.698 0.912 RESID 273 (E): N 120.800 120.800 119.098 1.702 RESID 273 (E): HA 3.980 3.980 4.103 -0.123 RESID 273 (E): C 177.290 177.290 178.469 -1.179 RESID 273 (E): CA 58.640 58.640 58.914 -0.274 RESID 273 (E): CB 29.340 29.340 29.556 -0.216 RESID 273 (E): H 7.810 7.810 7.764 0.045 RESID 274 (K): N 114.830 114.830 116.397 -1.567 RESID 274 (K): HA 4.330 4.330 4.379 -0.049 RESID 274 (K): C 174.790 174.790 175.652 -0.862 RESID 274 (K): CA 53.880 53.880 55.866 -1.986 RESID 274 (K): CB 30.630 30.630 32.154 -1.524 RESID 274 (K): H 7.330 7.330 7.582 -0.252 RESID 275 (N): N 111.200 111.200 114.848 -3.648 RESID 275 (N): HA 4.670 4.670 4.419 0.251 RESID 275 (N): C 175.200 175.200 174.914 0.286 RESID 275 (N): CA 54.950 54.950 54.560 0.390 RESID 275 (N): CB 36.180 36.180 35.986 0.194 RESID 275 (N): H 7.540 7.540 8.035 -0.495 RESID 276 (F): N 114.500 114.500 115.413 -0.913 RESID 276 (F): HA 4.380 4.380 4.519 -0.139 RESID 276 (F): C 173.570 173.570 175.571 -2.001 RESID 276 (F): CA 59.210 59.210 58.311 0.899 RESID 276 (F): CB 39.000 39.000 40.006 -1.006 RESID 276 (F): H 8.180 8.180 8.171 0.009 RESID 277 (Q): N 112.830 112.830 114.601 -1.771 RESID 277 (Q): HA 3.840 3.840 4.040 -0.200 RESID 277 (Q): C 171.830 171.830 173.394 -1.564 RESID 277 (Q): CA 55.610 55.610 55.467 0.143 RESID 277 (Q): CB 26.720 26.720 26.825 -0.105 RESID 277 (Q): H 8.530 8.530 8.416 0.114 RESID 278 (P): HA 5.360 5.360 4.679 0.681 RESID 278 (P): CA 61.730 61.730 62.667 -0.938 RESID 278 (P): CB 33.230 33.230 32.477 0.753 RESID 279 (R): N 118.070 118.070 124.431 -6.361 RESID 279 (R): HA 4.640 4.640 4.978 -0.338 RESID 279 (R): C 174.520 174.520 174.475 0.045 RESID 279 (R): CA 55.320 55.320 55.178 0.142 RESID 279 (R): CB 34.640 34.640 34.267 0.373 RESID 279 (R): H 8.750 8.750 8.817 -0.067 RESID 280 (I): N 123.850 123.850 124.010 -0.160 RESID 280 (I): HA 4.950 4.950 5.120 -0.170 RESID 280 (I): C 175.550 175.550 175.896 -0.346 RESID 280 (I): CA 58.940 58.940 58.969 -0.029 RESID 280 (I): CB 38.190 38.190 39.603 -1.413 RESID 280 (I): H 8.650 8.650 8.527 0.123 RESID 281 (S): N 122.920 122.920 119.717 3.203 RESID 281 (S): HA 4.720 4.720 4.818 -0.098 RESID 281 (S): C 172.570 172.570 172.869 -0.299 RESID 281 (S): CA 56.560 56.560 57.006 -0.446 RESID 281 (S): CB 65.420 65.420 66.529 -1.109 RESID 281 (S): H 9.020 9.020 8.388 0.632 RESID 282 (Y): N 122.550 122.550 124.401 -1.851 RESID 282 (Y): HA 4.400 4.400 4.374 0.026 RESID 282 (Y): CA 56.580 56.580 57.787 -1.207 RESID 282 (Y): CB 38.910 38.910 38.823 0.087 RESID 282 (Y): H 8.570 8.570 8.776 -0.206 RESID 283 (P): HA 3.340 3.340 3.005 0.335 RESID 283 (P): CA 64.280 64.280 63.725 0.555 RESID 283 (P): CB 32.320 32.320 31.900 0.420 RESID 284 (A): N 124.960 124.960 116.140 8.820 RESID 284 (A): HA 4.180 4.180 4.434 -0.254 RESID 284 (A): C 175.250 175.250 175.514 -0.264 RESID 284 (A): CA 51.420 51.420 51.428 -0.008 RESID 284 (A): CB 19.180 19.180 19.021 0.159 RESID 284 (A): H 8.100 8.100 7.821 0.279 RESID 285 (K): N 121.790 121.790 119.642 2.148 RESID 285 (K): HA 4.690 4.690 4.248 0.442 RESID 285 (K): C 175.310 175.310 174.851 0.459 RESID 285 (K): CA 55.780 55.780 56.046 -0.266 RESID 285 (K): CB 34.010 34.010 34.166 -0.156 RESID 285 (K): H 8.730 8.730 7.863 0.867 RESID 286 (L): N 126.910 126.910 125.479 1.431 RESID 286 (L): HA 4.580 4.580 4.485 0.095 RESID 286 (L): C 174.700 174.700 174.375 0.325 RESID 286 (L): CA 53.480 53.480 53.394 0.086 RESID 286 (L): CB 42.570 42.570 44.514 -1.944 RESID 286 (L): H 8.050 8.050 7.989 0.061 RESID 287 (S): N 120.460 120.460 120.287 0.173 RESID 287 (S): HA 5.560 5.560 5.053 0.507 RESID 287 (S): C 173.680 173.680 172.835 0.845 RESID 287 (S): CA 55.410 55.410 56.298 -0.888 RESID 287 (S): CB 67.210 67.210 65.387 1.823 RESID 287 (S): H 9.060 9.060 8.410 0.650 RESID 288 (F): N 111.780 111.780 116.995 -5.215 RESID 288 (F): HA 4.530 4.530 5.150 -0.620 RESID 288 (F): C 171.680 171.680 172.907 -1.227 RESID 288 (F): CA 56.800 56.800 56.345 0.455 RESID 288 (F): CB 38.220 38.220 41.070 -2.850 RESID 288 (F): H 7.750 7.750 7.800 -0.050 RESID 289 (I): N 119.320 119.320 121.251 -1.931 RESID 289 (I): HA 4.360 4.360 4.758 -0.398 RESID 289 (I): C 175.550 175.550 174.903 0.647 RESID 289 (I): CA 60.320 60.320 60.714 -0.394 RESID 289 (I): CB 38.140 38.140 39.562 -1.422 RESID 289 (I): H 8.550 8.550 8.162 0.388 RESID 290 (S): N 121.440 121.440 120.600 0.840 RESID 290 (S): HA 4.760 4.760 4.870 -0.110 RESID 290 (S): C 174.610 174.610 174.917 -0.307 RESID 290 (S): CA 57.140 57.140 56.880 0.260 RESID 290 (S): CB 64.890 64.890 66.742 -1.852 RESID 290 (S): H 8.730 8.730 8.725 0.005 RESID 291 (E): N 126.070 126.070 124.249 1.821 RESID 291 (E): HA 3.790 3.790 4.000 -0.210 RESID 291 (E): C 176.830 176.830 176.155 0.675 RESID 291 (E): CA 57.190 57.190 57.615 -0.425 RESID 291 (E): CB 26.810 26.810 28.516 -1.706 RESID 291 (E): H 9.370 9.370 9.194 0.176 RESID 292 (G): N 128.350 128.350 102.375 25.975 RESID 292 (G): CA 45.340 45.340 44.938 0.402 RESID 292 (G): H 8.380 8.380 8.166 0.214 RESID 293 (E): N 119.970 119.970 120.619 -0.649 RESID 293 (E): HA 4.580 4.580 4.690 -0.110 RESID 293 (E): C 173.900 173.900 175.287 -1.387 RESID 293 (E): CA 53.980 53.980 54.529 -0.549 RESID 293 (E): CB 33.360 33.360 32.636 0.724 RESID 293 (E): H 7.670 7.670 8.163 -0.493 RESID 294 (I): N 122.950 122.950 122.092 0.858 RESID 294 (I): HA 3.830 3.830 4.397 -0.567 RESID 294 (I): C 174.750 174.750 176.099 -1.349 RESID 294 (I): CA 61.490 61.490 61.148 0.342 RESID 294 (I): CB 37.700 37.700 38.895 -1.195 RESID 294 (I): H 8.330 8.330 8.468 -0.138 RESID 295 (K): N 127.810 127.810 127.124 0.686 RESID 295 (K): HA 4.090 4.090 4.490 -0.400 RESID 295 (K): C 173.440 173.440 173.852 -0.412 RESID 295 (K): CA 52.560 52.560 54.288 -1.728 RESID 295 (K): CB 34.220 34.220 34.919 -0.699 RESID 295 (K): H 8.050 8.050 8.018 0.032 RESID 296 (Y): N 116.060 116.060 120.532 -4.472 RESID 296 (Y): HA 4.570 4.570 4.679 -0.109 RESID 296 (Y): C 175.320 175.320 175.126 0.194 RESID 296 (Y): CA 56.590 56.590 56.896 -0.306 RESID 296 (Y): CB 41.950 41.950 41.458 0.492 RESID 296 (Y): H 7.500 7.500 7.970 -0.470 RESID 297 (F): N 117.800 117.800 119.761 -1.961 RESID 297 (F): HA 4.600 4.600 4.865 -0.265 RESID 297 (F): C 175.140 175.140 174.941 0.199 RESID 297 (F): CA 57.200 57.200 57.039 0.161 RESID 297 (F): CB 41.890 41.890 41.841 0.049 RESID 297 (F): H 9.210 9.210 8.582 0.628 RESID 298 (I): N 120.690 120.690 121.729 -1.039 RESID 298 (I): HA 4.230 4.230 4.201 0.029 RESID 298 (I): C 174.580 174.580 176.138 -1.558 RESID 298 (I): CA 62.530 62.530 63.306 -0.776 RESID 298 (I): CB 38.650 38.650 39.008 -0.358 RESID 298 (I): H 8.070 8.070 8.333 -0.263 RESID 299 (D): N 114.350 114.350 119.066 -4.716 RESID 299 (D): HA 4.580 4.580 5.090 -0.510 RESID 299 (D): C 175.880 175.880 176.908 -1.028 RESID 299 (D): CA 52.640 52.640 52.603 0.037 RESID 299 (D): CB 42.550 42.550 43.723 -1.173 RESID 299 (D): H 7.600 7.600 7.893 -0.293 RESID 300 (K): N 118.010 118.010 122.745 -4.735 RESID 300 (K): HA 3.800 3.800 3.822 -0.022 RESID 300 (K): C 178.380 178.380 178.577 -0.197 RESID 300 (K): CA 60.200 60.200 59.642 0.558 RESID 300 (K): CB 32.770 32.770 32.165 0.605 RESID 300 (K): H 8.440 8.440 8.677 -0.237 RESID 301 (Q): N 121.140 121.140 117.673 3.467 RESID 301 (Q): HA 3.750 3.750 4.072 -0.322 RESID 301 (Q): C 177.530 177.530 178.357 -0.827 RESID 301 (Q): CA 59.010 59.010 58.632 0.378 RESID 301 (Q): CB 27.190 27.190 28.352 -1.162 RESID 301 (Q): H 8.310 8.310 7.782 0.528 RESID 302 (M): N 118.760 118.760 118.197 0.563 RESID 302 (M): HA 4.360 4.360 4.280 0.080 RESID 302 (M): C 179.810 179.810 178.943 0.867 RESID 302 (M): CA 59.070 59.070 59.108 -0.038 RESID 302 (M): CB 33.320 33.320 32.594 0.726 RESID 302 (M): H 8.570 8.570 7.863 0.707 RESID 303 (L): N 120.450 120.450 120.150 0.300 RESID 303 (L): HA 4.020 4.020 3.427 0.593 RESID 303 (L): CA 57.170 57.170 57.960 -0.790 RESID 303 (L): CB 41.060 41.060 41.463 -0.403 RESID 303 (L): H 7.450 7.450 7.543 -0.093 RESID 304 (R): N 121.480 121.480 119.832 1.648 RESID 304 (R): HA 3.770 3.770 3.930 -0.160 RESID 304 (R): C 178.660 178.660 178.170 0.490 RESID 304 (R): CA 60.550 60.550 59.390 1.160 RESID 304 (R): CB 30.120 30.120 29.622 0.498 RESID 304 (R): H 8.800 8.800 7.865 0.935 RESID 305 (D): N 118.130 118.130 119.063 -0.933 RESID 305 (D): HA 4.280 4.280 4.381 -0.101 RESID 305 (D): C 178.250 178.250 178.094 0.156 RESID 305 (D): CA 57.360 57.360 57.201 0.159 RESID 305 (D): CB 40.250 40.250 40.499 -0.249 RESID 305 (D): H 8.250 8.250 7.865 0.385 RESID 306 (F): N 121.250 121.250 119.356 1.894 RESID 306 (F): HA 4.330 4.330 4.429 -0.099 RESID 306 (F): CA 60.980 60.980 60.961 0.020 RESID 306 (F): CB 41.100 41.100 39.991 1.109 RESID 306 (F): H 7.680 7.680 7.855 -0.175 RESID 307 (V): N 110.960 110.960 117.266 -6.306 RESID 307 (V): HA 3.750 3.750 3.604 0.146 RESID 307 (V): C 176.940 176.940 177.907 -0.967 RESID 307 (V): CA 63.940 63.940 65.108 -1.168 RESID 307 (V): CB 31.170 31.170 30.572 0.598 RESID 307 (V): H 8.370 8.370 8.248 0.122 RESID 308 (T): N 114.140 114.140 113.876 0.264 RESID 308 (T): HA 3.670 3.670 3.983 -0.313 RESID 308 (T): C 175.240 175.240 175.819 -0.579 RESID 308 (T): CA 66.450 66.450 65.714 0.736 RESID 308 (T): CB 69.140 69.140 68.481 0.659 RESID 308 (T): H 7.520 7.520 7.985 -0.465 RESID 309 (T): N 106.190 106.190 111.842 -5.652 RESID 309 (T): HA 4.380 4.380 4.398 -0.018 RESID 309 (T): CA 60.830 60.830 61.922 -1.092 RESID 309 (T): CB 68.580 68.580 69.991 -1.411 RESID 309 (T): H 6.740 6.740 7.586 -0.846 RESID 310 (R): N 123.090 123.090 121.746 1.344 RESID 310 (R): HA 4.730 4.730 4.748 -0.018 RESID 310 (R): C 173.670 173.670 173.990 -0.320 RESID 310 (R): CA 53.070 53.070 54.128 -1.058 RESID 310 (R): CB 31.480 31.480 30.778 0.702 RESID 310 (R): H 7.290 7.290 7.926 -0.636 RESID 311 (P): HA 4.010 4.010 4.170 -0.161 RESID 311 (P): CA 65.900 65.900 65.917 -0.017 RESID 311 (P): CB 32.260 32.260 31.895 0.365 RESID 312 (A): HA 3.950 3.950 4.477 -0.527 RESID 312 (A): CA 55.080 55.080 54.816 0.264 RESID 312 (A): CB 17.890 17.890 18.374 -0.484 RESID 313 (L): N 119.020 119.020 119.607 -0.587 RESID 313 (L): HA 3.960 3.960 4.042 -0.082 RESID 313 (L): C 178.170 178.170 178.253 -0.083 RESID 313 (L): CA 56.670 56.670 57.587 -0.917 RESID 313 (L): CB 42.860 42.860 41.911 0.949 RESID 313 (L): H 7.290 7.290 7.938 -0.648 RESID 314 (K): N 120.940 120.940 120.169 0.771 RESID 314 (K): HA 3.350 3.350 3.813 -0.463 RESID 314 (K): C 177.990 177.990 178.581 -0.591 RESID 314 (K): CA 60.450 60.450 60.163 0.287 RESID 314 (K): CB 31.270 31.270 32.442 -1.172 RESID 314 (K): H 8.420 8.420 7.730 0.690 RESID 315 (E): N 115.500 115.500 118.114 -2.614 RESID 315 (E): HA 3.880 3.880 4.017 -0.137 RESID 315 (E): C 178.490 178.490 179.062 -0.572 RESID 315 (E): CA 58.770 58.770 58.773 -0.003 RESID 315 (E): CB 29.200 29.200 29.214 -0.014 RESID 315 (E): H 7.770 7.770 7.907 -0.137 RESID 316 (L): N 116.930 116.930 120.534 -3.604 RESID 316 (L): HA 4.060 4.060 4.048 0.012 RESID 316 (L): C 179.160 179.160 178.551 0.609 RESID 316 (L): CA 56.930 56.930 57.654 -0.724 RESID 316 (L): CB 43.100 43.100 42.371 0.729 RESID 316 (L): H 7.140 7.140 7.477 -0.337 RESID 317 (L): N 113.750 113.750 116.468 -2.718 RESID 317 (L): HA 4.330 4.330 4.169 0.161 RESID 317 (L): C 176.930 176.930 178.030 -1.100 RESID 317 (L): CA 54.360 54.360 55.539 -1.179 RESID 317 (L): CB 43.060 43.060 41.476 1.584 RESID 317 (L): H 7.600 7.600 7.856 -0.256 RESID 318 (K): N 119.880 119.880 121.243 -1.363 RESID 318 (K): HA 3.790 3.790 3.788 0.002 RESID 318 (K): C 177.570 177.570 178.511 -0.941 RESID 318 (K): CA 60.640 60.640 60.365 0.274 RESID 318 (K): CB 31.770 31.770 32.248 -0.478 RESID 318 (K): H 7.750 7.750 8.175 -0.425 RESID 319 (E): N 118.990 118.990 117.069 1.921 RESID 319 (E): HA 4.110 4.110 4.152 -0.042 RESID 319 (E): C 179.240 179.240 178.144 1.096 RESID 319 (E): CA 58.860 58.860 58.504 0.356 RESID 319 (E): CB 28.880 28.880 28.923 -0.043 RESID 319 (E): H 8.110 8.110 8.428 -0.318 RESID 320 (A): N 122.960 122.960 122.167 0.793 RESID 320 (A): HA 4.080 4.080 4.138 -0.058 RESID 320 (A): C 178.910 178.910 179.542 -0.632 RESID 320 (A): CA 53.900 53.900 54.672 -0.772 RESID 320 (A): CB 18.470 18.470 18.878 -0.408 RESID 320 (A): H 8.080 8.080 7.483 0.597 RESID 321 (L): N 115.230 115.230 115.901 -0.671 RESID 321 (L): HA 4.220 4.220 4.098 0.122 RESID 321 (L): C 175.960 175.960 176.980 -1.020 RESID 321 (L): CA 54.110 54.110 55.775 -1.665 RESID 321 (L): CB 42.890 42.890 42.367 0.523 RESID 321 (L): H 7.950 7.950 7.986 -0.036 RESID 322 (N): N 118.980 118.980 116.674 2.306 RESID 322 (N): HA 4.450 4.450 4.363 0.087 RESID 322 (N): CA 53.940 53.940 54.422 -0.482 RESID 322 (N): CB 37.720 37.720 37.329 0.391 RESID 322 (N): H 7.790 7.790 7.669 0.121 RESID 323 (M): CA 56.300 56.300 55.294 1.006 RESID 323 (M): CB 32.660 32.660 35.423 -2.763 RESID 324 (E): N 120.680 120.680 122.125 -1.445 RESID 324 (E): HA 4.110 4.110 4.356 -0.246 RESID 324 (E): CA 56.550 56.550 58.141 -1.591 RESID 324 (E): CB 29.550 29.550 31.110 -1.560 RESID 324 (E): H 8.420 8.420 8.835 -0.415 RESID 325 (R): CA 55.770 55.770 56.934 -1.164 RESID 325 (R): CB 30.930 30.930 29.848 1.083 RESID 326 (N): N 124.770 124.770 118.089 6.681 RESID 326 (N): CA 54.590 54.590 54.141 0.449 RESID 326 (N): H 7.990 7.990 8.258 -0.268 RESID 327 (N): HA 4.580 4.580 4.691 -0.111 RESID 327 (N): CA 53.390 53.390 53.594 -0.205 RESID 327 (N): CB 38.720 38.720 39.992 -1.272 RESID 328 (R): N 125.770 125.770 121.026 4.744 RESID 328 (R): HA 4.010 4.010 4.463 -0.453 RESID 328 (R): CA 57.290 57.290 55.430 1.860 RESID 328 (R): CB 31.260 31.260 31.770 -0.510 RESID 328 (R): H 7.780 7.780 7.630 0.150 N HA C CA CB H RESID 157 (N): ----- -0.685 1.354 -0.144 -1.679 ----- RESID 158 (L): -1.437 -0.139 ----- 1.189 -2.011 -0.272 RESID 159 (R): ----- 0.593 -0.196 -1.031 1.440 ----- RESID 160 (L): -4.804 0.268 2.142 -1.182 -1.596 0.920 RESID 161 (I): 1.487 -0.236 0.145 1.038 0.559 0.769 RESID 162 (G): 2.269 ----- 0.924 -0.019 ----- 0.162 RESID 163 (V): 5.624 -0.542 ----- 0.723 -1.748 0.775 RESID 164 (P): ----- -0.355 ----- 0.750 0.024 ----- RESID 165 (E): 3.319 -0.382 -0.141 0.598 -1.783 0.233 RESID 166 (S): -2.434 -0.233 ----- 0.296 -0.108 -0.209 RESID 167 (D): ----- -0.190 ----- -0.479 0.048 ----- RESID 168 (V): -0.832 -0.121 -0.422 -0.538 0.903 0.173 RESID 169 (E): 2.368 -0.223 -1.075 -0.042 1.128 0.187 RESID 170 (N): -1.188 0.044 ----- -0.879 -0.647 -0.808 RESID 171 (G): ----- ----- ----- 0.396 ----- ----- RESID 172 (T): 0.636 0.039 -1.042 -1.227 0.209 -0.307 RESID 173 (K): 0.294 0.047 0.468 -0.953 0.208 0.472 RESID 174 (L): 1.527 -0.080 -0.839 0.233 0.672 0.185 RESID 175 (E): 1.050 -0.228 -0.385 0.720 -0.365 0.534 RESID 176 (N): 0.838 -0.134 -0.606 -0.299 -0.073 0.060 RESID 177 (T): 1.647 -0.044 -0.972 0.344 -0.530 0.228 RESID 178 (L): -0.200 -0.094 ----- -0.704 -1.242 0.048 RESID 179 (Q): -0.413 0.051 0.293 -0.475 -1.348 0.058 RESID 180 (D): 1.282 -0.103 0.402 -0.220 -0.890 0.468 RESID 181 (I): 0.731 -0.270 0.909 0.356 0.149 0.528 RESID 182 (I): 2.812 -0.136 -1.046 0.532 0.018 0.722 RESID 183 (Q): 0.333 -0.326 -0.992 0.122 -0.429 0.682 RESID 184 (E): -2.167 -0.196 -0.922 -0.624 0.044 0.099 RESID 185 (N): -1.643 -0.214 -0.886 1.053 1.059 -0.465 RESID 186 (F): -1.900 0.425 ----- -1.258 0.735 0.456 RESID 187 (P): ----- -0.063 ----- -0.733 -0.535 ----- RESID 188 (N): ----- -0.050 ----- -0.295 -0.308 ----- RESID 189 (L): 1.017 0.113 -0.328 -1.123 0.062 0.042 RESID 190 (A): -1.307 0.025 -0.860 -1.255 0.313 -0.018 RESID 191 (R): -1.495 -0.014 -1.840 -0.767 0.449 -0.278 RESID 192 (Q): -0.961 -0.067 -1.328 -0.221 0.468 0.050 RESID 193 (A): 0.224 0.155 ----- -0.252 2.283 -0.024 RESID 194 (N): ----- -0.214 ----- 0.017 -1.197 ----- RESID 195 (V): -1.376 -0.312 -0.221 0.655 -0.331 0.411 RESID 196 (Q): -3.331 -0.190 0.617 0.660 0.484 -0.613 RESID 197 (I): 0.520 -0.103 -0.430 0.197 0.692 0.155 RESID 198 (Q): 0.585 -0.136 -0.512 -0.126 -0.309 0.536 RESID 199 (E): -0.412 -0.189 -1.499 -0.675 0.021 -0.055 RESID 200 (I): -0.006 0.202 -1.600 -0.543 0.043 -0.113 RESID 201 (Q): -3.339 -0.175 1.530 0.418 -0.014 -0.259 RESID 202 (R): -1.192 0.015 -0.330 -0.444 -0.695 0.143 RESID 203 (T): -4.507 -0.375 ----- -1.740 -0.133 -0.666 RESID 204 (P): ----- 0.148 ----- -0.154 1.367 ----- RESID 205 (Q): ----- -0.229 ----- -0.803 0.391 ----- RESID 206 (R): 0.666 -0.089 ----- -0.558 0.708 -0.893 RESID 207 (Y): ----- -0.267 ----- 0.010 0.026 ----- RESID 210 (R): ----- ----- ----- 1.258 -0.509 ----- RESID 211 (R): ----- ----- ----- -0.062 0.096 ----- RESID 212 (A): ----- -0.113 ----- 1.259 0.320 ----- RESID 213 (T): -2.829 0.144 ----- -1.757 0.570 -0.092 RESID 214 (P): ----- -0.099 ----- -0.107 0.024 ----- RESID 215 (R): 1.565 -0.291 1.606 0.509 -0.032 0.677 RESID 216 (H): 4.223 -0.138 ----- -0.111 -0.103 0.962 RESID 217 (I): -1.324 0.020 ----- -1.295 1.814 -0.065 RESID 218 (I): -2.393 0.034 0.072 0.426 0.594 0.469 RESID 219 (V): -1.134 -0.100 -0.945 -0.810 0.348 0.221 RESID 220 (R): -1.359 -0.286 1.134 -0.027 -0.110 0.032 RESID 221 (F): 0.065 0.091 -1.005 -0.001 -0.194 0.619 RESID 222 (T): -2.126 -0.290 -0.372 0.423 -0.942 -0.134 RESID 223 (K): -3.113 0.076 ----- -0.733 0.526 -0.163 RESID 224 (V): ----- 0.218 ----- -0.484 -0.195 ----- RESID 225 (E): -0.385 0.061 -0.214 -0.385 -0.376 0.663 RESID 226 (M): -0.475 -0.125 -0.859 -0.658 -0.883 0.110 RESID 227 (K): 0.631 0.168 -0.987 -0.062 -0.851 -0.488 RESID 228 (E): -2.272 -0.072 0.741 -0.432 -0.355 -0.101 RESID 229 (K): -0.604 -0.093 0.948 0.256 0.354 0.316 RESID 230 (M): -0.422 -0.208 -1.075 -0.220 -0.713 0.313 RESID 231 (L): -0.387 0.004 0.549 -0.237 0.116 0.140 RESID 232 (R): -0.194 -0.051 0.013 -0.200 -0.342 0.219 RESID 233 (A): 0.499 -0.149 1.078 -0.207 -0.967 -0.095 RESID 234 (A): -0.712 -0.336 0.444 0.246 0.397 0.290 RESID 235 (R): 2.495 0.036 -0.332 -0.473 -0.716 0.201 RESID 236 (E): -0.413 -0.186 -0.632 -0.174 -0.245 0.190 RESID 237 (K): 0.530 0.087 0.321 0.406 0.569 -0.107 RESID 238 (G): 0.988 ----- -1.079 0.537 ----- -0.165 RESID 239 (R): 0.977 -0.179 -0.575 -0.147 -0.605 -0.335 RESID 240 (V): -0.892 -0.517 0.346 -0.371 -0.612 0.029 RESID 241 (T): -2.678 -0.027 0.297 -0.316 1.067 0.741 RESID 242 (L): -6.176 -0.201 ----- 0.127 0.081 0.005 RESID 243 (K): ----- -0.135 ----- -1.597 -1.302 2.499 RESID 244 (G): 25.617 ----- -1.204 -0.169 ----- 0.801 RESID 245 (K): 0.941 -0.075 ----- -0.291 -0.816 -0.012 RESID 246 (P): ----- 0.069 ----- 0.731 0.362 ----- RESID 247 (I): 1.553 -0.057 -0.327 0.448 -0.018 0.173 RESID 248 (R): -1.797 -0.161 -0.822 -0.039 0.503 0.163 RESID 249 (L): 0.811 0.062 -1.251 0.174 -0.468 0.014 RESID 250 (T): 0.393 -0.164 -0.534 -1.004 -0.937 0.354 RESID 251 (V): 3.056 0.189 -0.285 0.521 0.196 -0.007 RESID 252 (D): ----- -0.434 ----- 2.157 0.913 ----- RESID 254 (S): ----- -0.297 ----- 0.842 -1.536 ----- RESID 255 (A): ----- -0.040 ----- 0.235 -0.607 ----- RESID 256 (E): -0.483 0.058 0.629 -0.034 -0.226 0.546 RESID 257 (T): 2.840 -0.058 -0.965 -0.174 -0.462 -0.043 RESID 258 (L): 1.091 -0.035 ----- -0.147 0.083 0.528 RESID 259 (Q): 0.518 0.052 -0.563 -0.532 -1.080 0.214 RESID 260 (A): 0.027 -0.229 0.432 -0.000 -0.136 0.093 RESID 261 (R): -1.417 -0.300 0.133 1.606 -0.163 0.172 RESID 262 (R): 0.908 -0.118 0.401 0.042 -0.051 -0.053 RESID 263 (E): -1.093 -0.075 -0.562 -0.958 0.102 0.102 RESID 264 (W): -4.237 0.280 -1.028 -1.245 2.602 -0.822 RESID 265 (G): -0.855 ----- -0.571 0.961 ----- -0.050 RESID 266 (P): ----- 0.042 ----- -0.206 0.695 ----- RESID 267 (I): -0.055 -0.271 -1.551 -0.002 0.865 -0.146 RESID 268 (F): 0.419 -0.536 -0.629 -0.049 0.582 0.567 RESID 269 (N): -2.469 -0.149 -0.019 0.007 -0.332 0.503 RESID 270 (I): 0.076 0.063 -0.565 -0.763 0.983 -0.486 RESID 271 (L): -2.353 0.121 0.196 -0.858 0.232 -0.000 RESID 272 (K): 0.701 -0.029 1.589 -1.274 0.172 0.912 RESID 273 (E): 1.702 -0.123 -1.179 -0.274 -0.216 0.045 RESID 274 (K): -1.567 -0.049 -0.862 -1.986 -1.524 -0.252 RESID 275 (N): -3.648 0.251 0.286 0.390 0.194 -0.495 RESID 276 (F): -0.913 -0.139 -2.001 0.899 -1.006 0.009 RESID 277 (Q): -1.771 -0.200 -1.564 0.143 -0.105 0.114 RESID 278 (P): ----- 0.681 ----- -0.938 0.753 ----- RESID 279 (R): -6.361 -0.338 0.045 0.142 0.373 -0.067 RESID 280 (I): -0.160 -0.170 -0.346 -0.029 -1.413 0.123 RESID 281 (S): 3.203 -0.098 -0.299 -0.446 -1.109 0.632 RESID 282 (Y): -1.851 0.026 ----- -1.207 0.087 -0.206 RESID 283 (P): ----- 0.335 ----- 0.555 0.420 ----- RESID 284 (A): 8.820 -0.254 -0.264 -0.008 0.159 0.279 RESID 285 (K): 2.148 0.442 0.459 -0.266 -0.156 0.867 RESID 286 (L): 1.431 0.095 0.325 0.086 -1.944 0.061 RESID 287 (S): 0.173 0.507 0.845 -0.888 1.823 0.650 RESID 288 (F): -5.215 -0.620 -1.227 0.455 -2.850 -0.050 RESID 289 (I): -1.931 -0.398 0.647 -0.394 -1.422 0.388 RESID 290 (S): 0.840 -0.110 -0.307 0.260 -1.852 0.005 RESID 291 (E): 1.821 -0.210 0.675 -0.425 -1.706 0.176 RESID 292 (G): 25.975 ----- ----- 0.402 ----- 0.214 RESID 293 (E): -0.649 -0.110 -1.387 -0.549 0.724 -0.493 RESID 294 (I): 0.858 -0.567 -1.349 0.342 -1.195 -0.138 RESID 295 (K): 0.686 -0.400 -0.412 -1.728 -0.699 0.032 RESID 296 (Y): -4.472 -0.109 0.194 -0.306 0.492 -0.470 RESID 297 (F): -1.961 -0.265 0.199 0.161 0.049 0.628 RESID 298 (I): -1.039 0.029 -1.558 -0.776 -0.358 -0.263 RESID 299 (D): -4.716 -0.510 -1.028 0.037 -1.173 -0.293 RESID 300 (K): -4.735 -0.022 -0.197 0.558 0.605 -0.237 RESID 301 (Q): 3.467 -0.322 -0.827 0.378 -1.162 0.528 RESID 302 (M): 0.563 0.080 0.867 -0.038 0.726 0.707 RESID 303 (L): 0.300 0.593 ----- -0.790 -0.403 -0.093 RESID 304 (R): 1.648 -0.160 0.490 1.160 0.498 0.935 RESID 305 (D): -0.933 -0.101 0.156 0.159 -0.249 0.385 RESID 306 (F): 1.894 -0.099 ----- 0.020 1.109 -0.175 RESID 307 (V): -6.306 0.146 -0.967 -1.168 0.598 0.122 RESID 308 (T): 0.264 -0.313 -0.579 0.736 0.659 -0.465 RESID 309 (T): -5.652 -0.018 ----- -1.092 -1.411 -0.846 RESID 310 (R): 1.344 -0.018 -0.320 -1.058 0.702 -0.636 RESID 311 (P): ----- -0.161 ----- -0.017 0.365 ----- RESID 312 (A): ----- -0.527 ----- 0.264 -0.484 ----- RESID 313 (L): -0.587 -0.082 -0.083 -0.917 0.949 -0.648 RESID 314 (K): 0.771 -0.463 -0.591 0.287 -1.172 0.690 RESID 315 (E): -2.614 -0.137 -0.572 -0.003 -0.014 -0.137 RESID 316 (L): -3.604 0.012 0.609 -0.724 0.729 -0.337 RESID 317 (L): -2.718 0.161 -1.100 -1.179 1.584 -0.256 RESID 318 (K): -1.363 0.002 -0.941 0.274 -0.478 -0.425 RESID 319 (E): 1.921 -0.042 1.096 0.356 -0.043 -0.318 RESID 320 (A): 0.793 -0.058 -0.632 -0.772 -0.408 0.597 RESID 321 (L): -0.671 0.122 -1.020 -1.665 0.523 -0.036 RESID 322 (N): 2.306 0.087 ----- -0.482 0.391 0.121 RESID 323 (M): ----- ----- ----- 1.006 -2.763 ----- RESID 324 (E): -1.445 -0.246 ----- -1.591 -1.560 -0.415 RESID 325 (R): ----- ----- ----- -1.164 1.083 ----- RESID 326 (N): 6.681 ----- ----- 0.449 ----- -0.268 RESID 327 (N): ----- -0.111 ----- -0.205 -1.272 ----- RESID 328 (R): 4.744 -0.453 ----- 1.860 -0.510 0.150 DATA CS_STAT_INFO N RMS: 3.917 ppm Count: 140 Average Difference: -0.057 +/- 3.931 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 172 Average Difference: 0.075 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 117 Average Difference: 0.277 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 170 Average Difference: 0.153 +/- 0.726 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 162 Average Difference: 0.125 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 141 Average Difference: -0.107 +/- 0.454 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.615 -0.345 RESID 157 (N): HA 5.120 5.120 5.800 -0.680 RESID 157 (N): C 175.250 175.250 174.556 0.694 RESID 157 (N): CA 52.680 52.680 51.804 0.875 RESID 157 (N): CB 40.270 40.270 42.810 -2.541 RESID 158 (L): N 120.760 120.760 123.793 -3.033 RESID 158 (L): HA 4.630 4.630 4.776 -0.146 RESID 158 (L): CA 54.780 54.780 54.072 0.708 RESID 158 (L): CB 44.390 44.390 46.840 -2.450 RESID 158 (L): H 8.760 8.760 9.181 -0.421 RESID 159 (R): HA 5.330 5.330 4.750 0.580 RESID 159 (R): C 174.330 174.330 174.548 -0.218 RESID 159 (R): CA 54.020 54.020 54.948 -0.928 RESID 159 (R): CB 33.450 33.450 31.918 1.532 RESID 160 (L): N 122.550 122.550 127.259 -4.709 RESID 160 (L): HA 5.050 5.050 4.782 0.268 RESID 160 (L): C 176.470 176.470 174.354 2.116 RESID 160 (L): CA 52.990 52.990 54.193 -1.203 RESID 160 (L): CB 43.380 43.380 44.943 -1.563 RESID 160 (L): H 9.360 9.360 8.385 0.975 RESID 161 (I): N 127.980 127.980 126.464 1.516 RESID 161 (I): HA 3.920 3.920 4.173 -0.253 RESID 161 (I): C 175.320 175.320 175.029 0.291 RESID 161 (I): CA 61.620 61.620 60.646 0.974 RESID 161 (I): CB 40.410 40.410 39.810 0.600 RESID 161 (I): H 9.240 9.240 8.477 0.763 RESID 162 (G): N 115.560 115.560 113.946 1.614 RESID 162 (G): C 174.730 174.730 174.030 0.700 RESID 162 (G): CA 44.590 44.590 45.010 -0.420 RESID 162 (G): H 8.920 8.920 8.651 0.269 RESID 163 (V): N 125.950 125.950 122.036 3.914 RESID 163 (V): HA 3.840 3.840 4.405 -0.565 RESID 163 (V): CA 60.420 60.420 58.936 1.484 RESID 163 (V): CB 30.810 30.810 32.129 -1.319 RESID 163 (V): H 8.840 8.840 7.952 0.888 RESID 164 (P): HA 4.050 4.050 4.420 -0.370 RESID 164 (P): CA 63.600 63.600 62.801 0.799 RESID 164 (P): CB 32.150 32.150 32.367 -0.217 RESID 165 (E): N 123.600 123.600 120.454 3.146 RESID 165 (E): HA 4.270 4.270 4.396 -0.126 RESID 165 (E): C 176.190 176.190 176.981 -0.791 RESID 165 (E): CA 56.420 56.420 56.574 -0.154 RESID 165 (E): CB 29.980 29.980 30.648 -0.669 RESID 165 (E): H 8.650 8.650 8.434 0.216 RESID 166 (S): N 117.060 117.060 116.908 0.152 RESID 166 (S): HA 4.520 4.520 4.718 -0.198 RESID 166 (S): CA 57.080 57.080 57.506 -0.426 RESID 166 (S): CB 64.540 64.540 64.740 -0.200 RESID 166 (S): H 8.570 8.570 8.670 -0.100 RESID 167 (D): HA 4.240 4.240 4.446 -0.206 RESID 167 (D): CA 55.900 55.900 56.625 -0.725 RESID 167 (D): CB 40.350 40.350 40.769 -0.419 RESID 168 (V): N 114.670 114.670 114.520 0.150 RESID 168 (V): HA 4.110 4.110 4.314 -0.204 RESID 168 (V): C 175.330 175.330 175.681 -0.351 RESID 168 (V): CA 60.990 60.990 61.109 -0.119 RESID 168 (V): CB 31.920 31.920 32.033 -0.113 RESID 168 (V): H 7.670 7.670 7.381 0.289 RESID 169 (E): N 124.450 124.450 120.794 3.656 RESID 169 (E): HA 3.900 3.900 4.107 -0.207 RESID 169 (E): C 174.200 174.200 175.728 -1.528 RESID 169 (E): CA 57.700 57.700 57.531 0.169 RESID 169 (E): CB 31.530 31.530 30.632 0.898 RESID 169 (E): H 7.900 7.900 7.668 0.232 RESID 170 (N): N 121.180 121.180 121.992 -0.812 RESID 170 (N): HA 4.810 4.810 4.847 -0.037 RESID 170 (N): CA 51.390 51.390 52.173 -0.783 RESID 170 (N): CB 39.120 39.120 40.287 -1.167 RESID 170 (N): H 7.230 7.230 7.954 -0.724 RESID 171 (G): CA 47.640 47.640 47.286 0.354 RESID 172 (T): N 117.710 117.710 118.482 -0.772 RESID 172 (T): HA 3.940 3.940 3.919 0.021 RESID 172 (T): C 175.870 175.870 176.781 -0.911 RESID 172 (T): CA 65.440 65.440 66.616 -1.176 RESID 172 (T): CB 68.690 68.690 68.356 0.334 RESID 172 (T): H 7.810 7.810 7.822 -0.012 RESID 173 (K): N 122.140 122.140 121.847 0.293 RESID 173 (K): HA 4.090 4.090 4.043 0.047 RESID 173 (K): C 179.550 179.550 179.435 0.115 RESID 173 (K): CA 58.490 58.490 59.459 -0.969 RESID 173 (K): CB 32.340 32.340 32.218 0.122 RESID 173 (K): H 8.060 8.060 7.940 0.120 RESID 174 (L): N 121.140 121.140 120.264 0.876 RESID 174 (L): HA 3.880 3.880 3.955 -0.075 RESID 174 (L): C 178.410 178.410 179.034 -0.624 RESID 174 (L): CA 58.160 58.160 58.040 0.120 RESID 174 (L): CB 42.330 42.330 41.730 0.600 RESID 174 (L): H 8.220 8.220 7.997 0.223 RESID 175 (E): N 119.870 119.870 118.808 1.062 RESID 175 (E): HA 3.640 3.640 3.864 -0.224 RESID 175 (E): C 178.860 178.860 179.238 -0.378 RESID 175 (E): CA 60.410 60.410 59.691 0.719 RESID 175 (E): CB 28.870 28.870 29.285 -0.415 RESID 175 (E): H 8.440 8.440 7.948 0.492 RESID 176 (N): N 118.290 118.290 117.672 0.618 RESID 176 (N): HA 4.330 4.330 4.467 -0.137 RESID 176 (N): C 177.110 177.110 177.788 -0.678 RESID 176 (N): CA 55.810 55.810 56.102 -0.292 RESID 176 (N): CB 37.860 37.860 38.042 -0.182 RESID 176 (N): H 8.100 8.100 8.054 0.046 RESID 177 (T): N 119.380 119.380 118.264 1.116 RESID 177 (T): HA 3.880 3.880 3.880 0.000 RESID 177 (T): C 175.580 175.580 176.491 -0.911 RESID 177 (T): CA 66.790 66.790 66.575 0.215 RESID 177 (T): CB 67.950 67.950 68.801 -0.851 RESID 177 (T): H 8.260 8.260 8.065 0.195 RESID 178 (L): N 121.970 121.970 121.748 0.222 RESID 178 (L): HA 3.900 3.900 3.983 -0.083 RESID 178 (L): CA 57.640 57.640 58.284 -0.644 RESID 178 (L): CB 40.560 40.560 41.801 -1.241 RESID 178 (L): H 7.850 7.850 7.690 0.160 RESID 179 (Q): N 118.290 118.290 118.608 -0.318 RESID 179 (Q): HA 3.950 3.950 3.944 0.006 RESID 179 (Q): C 178.520 178.520 178.254 0.266 RESID 179 (Q): CA 58.960 58.960 59.032 -0.072 RESID 179 (Q): CB 27.090 27.090 28.127 -1.036 RESID 179 (Q): H 7.930 7.930 7.899 0.031 RESID 180 (D): N 121.570 121.570 120.389 1.181 RESID 180 (D): HA 4.300 4.300 4.404 -0.104 RESID 180 (D): C 179.320 179.320 178.851 0.469 RESID 180 (D): CA 57.470 57.470 57.661 -0.191 RESID 180 (D): CB 39.560 39.560 40.454 -0.894 RESID 180 (D): H 8.450 8.450 7.933 0.517 RESID 181 (I): N 121.280 121.280 120.620 0.660 RESID 181 (I): HA 3.340 3.340 3.612 -0.272 RESID 181 (I): C 179.000 179.000 178.111 0.889 RESID 181 (I): CA 65.760 65.760 65.411 0.349 RESID 181 (I): CB 38.060 38.060 37.904 0.156 RESID 181 (I): H 8.150 8.150 7.672 0.478 RESID 182 (I): N 122.660 122.660 119.893 2.767 RESID 182 (I): HA 3.630 3.630 3.769 -0.139 RESID 182 (I): C 177.360 177.360 178.405 -1.045 RESID 182 (I): CA 66.280 66.280 65.745 0.535 RESID 182 (I): CB 37.650 37.650 37.620 0.030 RESID 182 (I): H 8.330 8.330 7.607 0.723 RESID 183 (Q): N 118.280 118.280 118.026 0.254 RESID 183 (Q): HA 3.700 3.700 4.025 -0.325 RESID 183 (Q): C 177.200 177.200 178.276 -1.076 RESID 183 (Q): CA 58.800 58.800 58.702 0.098 RESID 183 (Q): CB 28.150 28.150 28.574 -0.424 RESID 183 (Q): H 8.500 8.500 7.811 0.689 RESID 184 (E): N 116.240 116.240 118.488 -2.248 RESID 184 (E): HA 3.870 3.870 4.056 -0.186 RESID 184 (E): C 176.710 176.710 177.963 -1.253 RESID 184 (E): CA 58.080 58.080 58.771 -0.691 RESID 184 (E): CB 29.910 29.910 29.943 -0.033 RESID 184 (E): H 8.040 8.040 7.929 0.111 RESID 185 (N): N 111.370 111.370 113.216 -1.846 RESID 185 (N): HA 4.450 4.450 4.626 -0.176 RESID 185 (N): C 173.760 173.760 174.915 -1.155 RESID 185 (N): CA 54.800 54.800 53.658 1.142 RESID 185 (N): CB 41.800 41.800 40.770 1.030 RESID 185 (N): H 7.110 7.110 7.630 -0.520 RESID 186 (F): N 117.200 117.200 119.967 -2.767 RESID 186 (F): HA 5.490 5.490 5.046 0.444 RESID 186 (F): CA 52.530 52.530 53.873 -1.343 RESID 186 (F): CB 38.990 38.990 38.028 0.963 RESID 186 (F): H 8.490 8.490 8.145 0.345 RESID 187 (P): HA 4.140 4.140 4.215 -0.075 RESID 187 (P): CA 65.140 65.140 65.722 -0.581 RESID 187 (P): CB 31.470 31.470 32.093 -0.623 RESID 188 (N): HA 4.430 4.430 4.464 -0.034 RESID 188 (N): CA 55.450 55.450 56.180 -0.730 RESID 188 (N): CB 37.420 37.420 37.484 -0.064 RESID 189 (L): N 121.260 121.260 121.010 0.250 RESID 189 (L): HA 4.060 4.060 4.161 -0.101 RESID 189 (L): C 178.180 178.180 178.884 -0.704 RESID 189 (L): CA 56.850 56.850 57.884 -1.034 RESID 189 (L): CB 41.830 41.830 41.878 -0.048 RESID 189 (L): H 7.710 7.710 7.587 0.123 RESID 190 (A): N 120.060 120.060 120.672 -0.612 RESID 190 (A): HA 4.060 4.060 4.094 -0.034 RESID 190 (A): C 178.270 178.270 178.784 -0.514 RESID 190 (A): CA 53.730 53.730 54.564 -0.834 RESID 190 (A): CB 18.650 18.650 18.687 -0.037 RESID 190 (A): H 7.790 7.790 7.785 0.005 RESID 191 (R): N 115.850 115.850 117.885 -2.035 RESID 191 (R): HA 4.110 4.110 4.077 0.033 RESID 191 (R): C 177.200 177.200 179.105 -1.905 RESID 191 (R): CA 57.280 57.280 58.332 -1.052 RESID 191 (R): CB 30.360 30.360 30.378 -0.018 RESID 191 (R): H 7.490 7.490 7.875 -0.385 RESID 192 (Q): N 117.100 117.100 118.365 -1.265 RESID 192 (Q): HA 4.110 4.110 4.135 -0.025 RESID 192 (Q): C 175.680 175.680 176.722 -1.042 RESID 192 (Q): CA 56.530 56.530 57.743 -1.213 RESID 192 (Q): CB 29.280 29.280 28.979 0.301 RESID 192 (Q): H 7.740 7.740 7.739 0.001 RESID 193 (A): N 120.830 120.830 119.517 1.313 RESID 193 (A): HA 4.160 4.160 3.998 0.162 RESID 193 (A): CA 52.540 52.540 52.745 -0.205 RESID 193 (A): CB 19.200 19.200 16.994 2.206 RESID 193 (A): H 7.920 7.920 7.893 0.027 RESID 194 (N): HA 4.560 4.560 4.804 -0.244 RESID 194 (N): CA 53.010 53.010 53.016 -0.006 RESID 194 (N): CB 38.280 38.280 39.320 -1.040 RESID 195 (V): N 119.820 119.820 120.961 -1.141 RESID 195 (V): HA 3.890 3.890 4.225 -0.335 RESID 195 (V): C 174.930 174.930 175.232 -0.302 RESID 195 (V): CA 62.620 62.620 62.092 0.528 RESID 195 (V): CB 31.960 31.960 32.224 -0.264 RESID 195 (V): H 8.180 8.180 7.734 0.446 RESID 196 (Q): N 124.940 124.940 127.739 -2.799 RESID 196 (Q): HA 4.470 4.470 4.626 -0.156 RESID 196 (Q): C 175.260 175.260 175.043 0.217 RESID 196 (Q): CA 55.150 55.150 54.555 0.595 RESID 196 (Q): CB 30.410 30.410 29.989 0.421 RESID 196 (Q): H 8.130 8.130 8.746 -0.616 RESID 197 (I): N 125.340 125.340 125.313 0.027 RESID 197 (I): HA 3.940 3.940 4.131 -0.191 RESID 197 (I): C 175.050 175.050 175.491 -0.441 RESID 197 (I): CA 61.150 61.150 61.036 0.114 RESID 197 (I): CB 39.650 39.650 38.934 0.716 RESID 197 (I): H 8.900 8.900 8.808 0.092 RESID 198 (Q): N 126.980 126.980 128.520 -1.540 RESID 198 (Q): HA 4.180 4.180 4.267 -0.087 RESID 198 (Q): C 175.360 175.360 175.526 -0.166 RESID 198 (Q): CA 56.700 56.700 57.047 -0.347 RESID 198 (Q): CB 30.360 30.360 30.916 -0.556 RESID 198 (Q): H 9.020 9.020 8.597 0.423 RESID 199 (E): N 116.650 116.650 116.488 0.162 RESID 199 (E): HA 4.420 4.420 4.586 -0.166 RESID 199 (E): C 172.930 172.930 173.678 -0.748 RESID 199 (E): CA 55.470 55.470 56.236 -0.765 RESID 199 (E): CB 33.650 33.650 33.343 0.307 RESID 199 (E): H 7.570 7.570 7.594 -0.024 RESID 200 (I): N 122.690 122.690 123.704 -1.014 RESID 200 (I): HA 5.050 5.050 4.845 0.205 RESID 200 (I): C 172.540 172.540 174.248 -1.708 RESID 200 (I): CA 59.770 59.770 60.187 -0.417 RESID 200 (I): CB 40.760 40.760 40.896 -0.136 RESID 200 (I): H 8.460 8.460 8.674 -0.214 RESID 201 (Q): N 120.700 120.700 123.533 -2.833 RESID 201 (Q): HA 4.550 4.550 4.717 -0.167 RESID 201 (Q): C 174.830 174.830 173.348 1.482 RESID 201 (Q): CA 54.680 54.680 54.237 0.443 RESID 201 (Q): CB 32.480 32.480 32.534 -0.054 RESID 201 (Q): H 8.240 8.240 8.469 -0.229 RESID 202 (R): N 121.290 121.290 122.398 -1.108 RESID 202 (R): HA 4.890 4.890 4.778 0.112 RESID 202 (R): C 175.650 175.650 175.892 -0.242 RESID 202 (R): CA 55.380 55.380 55.793 -0.413 RESID 202 (R): CB 30.700 30.700 31.535 -0.835 RESID 202 (R): H 8.790 8.790 8.676 0.114 RESID 203 (T): N 115.260 115.260 119.131 -3.871 RESID 203 (T): HA 4.560 4.560 4.968 -0.408 RESID 203 (T): CA 56.920 56.920 58.649 -1.729 RESID 203 (T): CB 71.090 71.090 71.219 -0.129 RESID 203 (T): H 8.110 8.110 8.461 -0.351 RESID 204 (P): HA 4.820 4.820 4.722 0.098 RESID 204 (P): CA 62.930 62.930 62.666 0.264 RESID 204 (P): CB 34.070 34.070 32.619 1.451 RESID 205 (Q): HA 3.870 3.870 3.938 -0.068 RESID 205 (Q): CA 58.040 58.040 59.767 -1.727 RESID 205 (Q): CB 28.940 28.940 28.788 0.152 RESID 206 (R): N 117.790 117.790 117.478 0.312 RESID 206 (R): HA 4.310 4.310 4.198 0.112 RESID 206 (R): CA 55.110 55.110 56.438 -1.328 RESID 206 (R): CB 31.260 31.260 30.270 0.990 RESID 206 (R): H 7.640 7.640 8.430 -0.790 RESID 207 (Y): HA 4.290 4.290 4.580 -0.290 RESID 207 (Y): CA 57.400 57.400 57.771 -0.371 RESID 207 (Y): CB 38.950 38.950 39.147 -0.197 RESID 210 (R): CA 58.800 58.800 56.054 2.746 RESID 210 (R): CB 29.770 29.770 30.224 -0.454 RESID 211 (R): CA 55.850 55.850 56.264 -0.414 RESID 211 (R): CB 30.960 30.960 30.965 -0.005 RESID 212 (A): HA 4.180 4.180 4.193 -0.013 RESID 212 (A): CA 53.280 53.280 53.132 0.148 RESID 212 (A): CB 19.420 19.420 19.150 0.270 RESID 213 (T): N 110.780 110.780 113.624 -2.844 RESID 213 (T): HA 4.590 4.590 4.414 0.176 RESID 213 (T): CA 58.410 58.410 59.422 -1.012 RESID 213 (T): CB 69.580 69.580 68.962 0.618 RESID 213 (T): H 7.390 7.390 7.556 -0.166 RESID 214 (P): HA 4.430 4.430 4.484 -0.054 RESID 214 (P): CA 62.370 62.370 62.434 -0.065 RESID 214 (P): CB 32.860 32.860 32.938 -0.078 RESID 215 (R): N 123.370 123.370 121.528 1.842 RESID 215 (R): HA 4.070 4.070 4.325 -0.255 RESID 215 (R): C 178.150 178.150 176.626 1.524 RESID 215 (R): CA 56.830 56.830 56.493 0.337 RESID 215 (R): CB 31.130 31.130 31.133 -0.003 RESID 215 (R): H 9.080 9.080 8.493 0.587 RESID 216 (H): N 122.770 122.770 118.388 4.382 RESID 216 (H): HA 4.680 4.680 4.796 -0.116 RESID 216 (H): CA 55.150 55.150 55.318 -0.168 RESID 216 (H): CB 32.350 32.350 32.706 -0.356 RESID 216 (H): H 8.970 8.970 8.003 0.967 RESID 217 (I): N 119.380 119.380 120.083 -0.703 RESID 217 (I): HA 4.560 4.560 4.536 0.024 RESID 217 (I): CA 59.680 59.680 60.858 -1.178 RESID 217 (I): CB 41.330 41.330 39.712 1.619 RESID 217 (I): H 8.240 8.240 8.273 -0.033 RESID 218 (I): N 124.610 124.610 126.838 -2.228 RESID 218 (I): HA 4.890 4.890 4.815 0.075 RESID 218 (I): C 175.090 175.090 174.985 0.105 RESID 218 (I): CA 58.820 58.820 58.524 0.296 RESID 218 (I): CB 39.100 39.100 38.476 0.624 RESID 218 (I): H 8.990 8.990 8.506 0.484 RESID 219 (V): N 125.660 125.660 126.649 -0.989 RESID 219 (V): HA 4.370 4.370 4.275 0.095 RESID 219 (V): C 173.230 173.230 174.133 -0.903 RESID 219 (V): CA 60.060 60.060 60.843 -0.783 RESID 219 (V): CB 34.560 34.560 33.931 0.629 RESID 219 (V): H 8.790 8.790 8.540 0.250 RESID 220 (R): N 126.240 126.240 127.677 -1.437 RESID 220 (R): HA 4.670 4.670 5.091 -0.421 RESID 220 (R): C 175.790 175.790 174.625 1.165 RESID 220 (R): CA 54.390 54.390 54.440 -0.050 RESID 220 (R): CB 32.380 32.380 32.658 -0.278 RESID 220 (R): H 8.640 8.640 8.458 0.182 RESID 221 (F): N 126.560 126.560 126.217 0.343 RESID 221 (F): HA 4.790 4.790 4.707 0.083 RESID 221 (F): C 175.590 175.590 175.947 -0.357 RESID 221 (F): CA 58.290 58.290 58.264 0.027 RESID 221 (F): CB 40.760 40.760 40.798 -0.038 RESID 221 (F): H 9.250 9.250 8.513 0.737 RESID 222 (T): N 114.780 114.780 116.035 -1.255 RESID 222 (T): HA 3.900 3.900 4.164 -0.264 RESID 222 (T): C 174.910 174.910 175.252 -0.342 RESID 222 (T): CA 65.610 65.610 65.378 0.232 RESID 222 (T): CB 68.390 68.390 69.215 -0.825 RESID 222 (T): H 8.290 8.290 8.452 -0.162 RESID 223 (K): N 118.710 118.710 122.466 -3.756 RESID 223 (K): HA 4.740 4.740 4.599 0.141 RESID 223 (K): CA 54.130 54.130 54.966 -0.836 RESID 223 (K): CB 33.910 33.910 33.397 0.513 RESID 223 (K): H 7.900 7.900 8.090 -0.190 RESID 224 (V): HA 3.800 3.800 3.615 0.185 RESID 224 (V): CA 65.400 65.400 65.796 -0.396 RESID 224 (V): CB 31.490 31.490 31.145 0.345 RESID 225 (E): N 120.080 120.080 119.706 0.374 RESID 225 (E): HA 4.060 4.060 3.947 0.113 RESID 225 (E): C 178.150 178.150 179.035 -0.885 RESID 225 (E): CA 58.950 58.950 59.295 -0.345 RESID 225 (E): CB 28.640 28.640 29.062 -0.423 RESID 225 (E): H 9.190 9.190 8.532 0.658 RESID 226 (M): N 118.130 118.130 119.137 -1.007 RESID 226 (M): HA 3.900 3.900 4.048 -0.148 RESID 226 (M): C 176.870 176.870 177.510 -0.640 RESID 226 (M): CA 57.190 57.190 57.626 -0.436 RESID 226 (M): CB 31.280 31.280 32.100 -0.820 RESID 226 (M): H 7.470 7.470 7.335 0.135 RESID 227 (K): N 119.370 119.370 119.138 0.232 RESID 227 (K): HA 3.390 3.390 3.328 0.062 RESID 227 (K): C 177.370 177.370 178.341 -0.971 RESID 227 (K): CA 59.480 59.480 59.581 -0.101 RESID 227 (K): CB 31.260 31.260 32.042 -0.782 RESID 227 (K): H 6.980 6.980 7.464 -0.484 RESID 228 (E): N 116.640 116.640 118.971 -2.331 RESID 228 (E): HA 3.810 3.810 3.898 -0.088 RESID 228 (E): C 179.260 179.260 178.428 0.832 RESID 228 (E): CA 58.960 58.960 59.470 -0.510 RESID 228 (E): CB 28.920 28.920 29.452 -0.532 RESID 228 (E): H 7.660 7.660 7.723 -0.063 RESID 229 (K): N 118.920 118.920 119.391 -0.471 RESID 229 (K): HA 3.740 3.740 3.885 -0.145 RESID 229 (K): C 179.450 179.450 178.619 0.831 RESID 229 (K): CA 59.730 59.730 59.201 0.529 RESID 229 (K): CB 32.560 32.560 32.207 0.353 RESID 229 (K): H 7.930 7.930 7.541 0.389 RESID 230 (M): N 119.030 119.030 119.461 -0.431 RESID 230 (M): HA 3.480 3.480 3.683 -0.203 RESID 230 (M): C 176.880 176.880 177.972 -1.092 RESID 230 (M): CA 58.520 58.520 58.736 -0.216 RESID 230 (M): CB 31.590 31.590 32.289 -0.699 RESID 230 (M): H 7.740 7.740 7.447 0.293 RESID 231 (L): N 118.880 118.880 119.311 -0.431 RESID 231 (L): HA 3.760 3.760 3.770 -0.010 RESID 231 (L): C 179.130 179.130 178.791 0.339 RESID 231 (L): CA 57.710 57.710 57.937 -0.227 RESID 231 (L): CB 41.520 41.520 41.450 0.070 RESID 231 (L): H 7.840 7.840 7.625 0.215 RESID 232 (R): N 119.170 119.170 118.276 0.894 RESID 232 (R): HA 3.770 3.770 3.823 -0.053 RESID 232 (R): C 178.200 178.200 178.497 -0.297 RESID 232 (R): CA 59.360 59.360 59.622 -0.262 RESID 232 (R): CB 29.720 29.720 29.819 -0.099 RESID 232 (R): H 8.080 8.080 7.781 0.299 RESID 233 (A): N 121.390 121.390 121.215 0.175 RESID 233 (A): HA 3.890 3.890 4.017 -0.127 RESID 233 (A): C 180.430 180.430 179.466 0.964 RESID 233 (A): CA 54.560 54.560 54.806 -0.245 RESID 233 (A): CB 16.910 16.910 17.584 -0.674 RESID 233 (A): H 7.580 7.580 7.742 -0.162 RESID 234 (A): N 120.730 120.730 120.990 -0.260 RESID 234 (A): HA 3.950 3.950 4.369 -0.419 RESID 234 (A): C 179.950 179.950 179.809 0.141 RESID 234 (A): CA 55.420 55.420 55.301 0.119 RESID 234 (A): CB 18.890 18.890 18.270 0.620 RESID 234 (A): H 8.000 8.000 7.786 0.214 RESID 235 (R): N 120.080 120.080 118.238 1.842 RESID 235 (R): HA 3.970 3.970 3.979 -0.009 RESID 235 (R): C 178.900 178.900 179.231 -0.331 RESID 235 (R): CA 59.090 59.090 59.434 -0.344 RESID 235 (R): CB 29.500 29.500 30.120 -0.620 RESID 235 (R): H 8.140 8.140 7.908 0.232 RESID 236 (E): N 118.410 118.410 118.304 0.106 RESID 236 (E): HA 3.910 3.910 4.177 -0.267 RESID 236 (E): C 178.010 178.010 178.645 -0.635 RESID 236 (E): CA 58.490 58.490 58.309 0.181 RESID 236 (E): CB 29.440 29.440 29.533 -0.093 RESID 236 (E): H 8.040 8.040 7.821 0.219 RESID 237 (K): N 118.720 118.720 118.260 0.460 RESID 237 (K): HA 4.200 4.200 4.136 0.064 RESID 237 (K): C 178.260 178.260 178.114 0.146 RESID 237 (K): CA 57.780 57.780 57.235 0.545 RESID 237 (K): CB 33.480 33.480 32.996 0.484 RESID 237 (K): H 7.820 7.820 7.941 -0.121 RESID 238 (G): N 107.260 107.260 106.744 0.516 RESID 238 (G): C 172.950 172.950 173.777 -0.827 RESID 238 (G): CA 46.010 46.010 45.471 0.539 RESID 238 (G): H 8.000 8.000 8.225 -0.225 RESID 239 (R): N 121.760 121.760 120.879 0.881 RESID 239 (R): HA 4.320 4.320 4.476 -0.156 RESID 239 (R): C 173.520 173.520 173.857 -0.337 RESID 239 (R): CA 55.630 55.630 55.475 0.155 RESID 239 (R): CB 31.420 31.420 31.922 -0.502 RESID 239 (R): H 7.410 7.410 7.772 -0.362 RESID 240 (V): N 126.490 126.490 127.066 -0.576 RESID 240 (V): HA 4.130 4.130 4.571 -0.441 RESID 240 (V): C 175.120 175.120 174.894 0.226 RESID 240 (V): CA 60.780 60.780 61.116 -0.336 RESID 240 (V): CB 33.570 33.570 34.054 -0.484 RESID 240 (V): H 8.800 8.800 8.675 0.125 RESID 241 (T): N 115.050 115.050 116.944 -1.894 RESID 241 (T): HA 5.040 5.040 4.940 0.100 RESID 241 (T): C 173.640 173.640 173.004 0.636 RESID 241 (T): CA 59.290 59.290 59.650 -0.360 RESID 241 (T): CB 72.630 72.630 71.566 1.064 RESID 241 (T): H 8.880 8.880 8.452 0.428 RESID 242 (L): N 118.610 118.610 123.892 -5.282 RESID 242 (L): HA 4.500 4.500 4.555 -0.055 RESID 242 (L): CA 53.800 53.800 53.800 0.000 RESID 242 (L): CB 43.920 43.920 43.896 0.024 RESID 242 (L): H 8.760 8.760 8.784 -0.024 RESID 243 (K): HA 3.740 3.740 3.885 -0.145 RESID 243 (K): CA 55.990 55.990 57.219 -1.229 RESID 243 (K): CB 29.030 29.030 31.070 -2.041 RESID 243 (K): H 11.730 11.730 9.290 2.440 RESID 244 (G): N 128.890 128.890 103.944 24.946 RESID 244 (G): C 173.220 173.220 173.911 -0.691 RESID 244 (G): CA 45.100 45.100 45.110 -0.010 RESID 244 (G): H 9.020 9.020 8.451 0.569 RESID 245 (K): N 123.000 123.000 121.758 1.242 RESID 245 (K): HA 4.700 4.700 4.820 -0.120 RESID 245 (K): CA 52.710 52.710 53.095 -0.385 RESID 245 (K): CB 32.510 32.510 33.275 -0.765 RESID 245 (K): H 7.670 7.670 7.642 0.028 RESID 246 (P): HA 4.540 4.540 4.468 0.072 RESID 246 (P): CA 63.570 63.570 62.819 0.751 RESID 246 (P): CB 32.180 32.180 31.901 0.279 RESID 247 (I): N 119.200 119.200 117.981 1.219 RESID 247 (I): HA 4.580 4.580 4.593 -0.013 RESID 247 (I): C 173.710 173.710 173.808 -0.098 RESID 247 (I): CA 59.500 59.500 59.111 0.389 RESID 247 (I): CB 41.630 41.630 41.579 0.051 RESID 247 (I): H 8.420 8.420 8.153 0.267 RESID 248 (R): N 117.120 117.120 119.648 -2.528 RESID 248 (R): HA 4.690 4.690 4.802 -0.112 RESID 248 (R): C 173.680 173.680 173.940 -0.260 RESID 248 (R): CA 54.840 54.840 54.836 0.004 RESID 248 (R): CB 34.000 34.000 34.043 -0.043 RESID 248 (R): H 8.410 8.410 8.240 0.170 RESID 249 (L): N 125.160 125.160 126.449 -1.289 RESID 249 (L): HA 5.240 5.240 5.303 -0.063 RESID 249 (L): C 175.560 175.560 176.602 -1.042 RESID 249 (L): CA 53.990 53.990 54.105 -0.115 RESID 249 (L): CB 44.060 44.060 44.504 -0.444 RESID 249 (L): H 8.660 8.660 8.693 -0.033 RESID 250 (T): N 116.470 116.470 116.673 -0.203 RESID 250 (T): HA 4.580 4.580 4.708 -0.128 RESID 250 (T): C 171.980 171.980 172.189 -0.209 RESID 250 (T): CA 59.370 59.370 60.864 -1.494 RESID 250 (T): CB 70.790 70.790 71.054 -0.264 RESID 250 (T): H 8.860 8.860 8.605 0.255 RESID 251 (V): N 117.290 117.290 115.302 1.988 RESID 251 (V): HA 4.550 4.550 4.487 0.063 RESID 251 (V): C 174.770 174.770 174.462 0.308 RESID 251 (V): CA 60.910 60.910 59.733 1.177 RESID 251 (V): CB 33.870 33.870 35.107 -1.237 RESID 251 (V): H 8.070 8.070 8.308 -0.238 RESID 252 (D): HA 4.300 4.300 4.579 -0.279 RESID 252 (D): CA 55.800 55.800 54.573 1.227 RESID 252 (D): CB 42.700 42.700 40.580 2.120 RESID 254 (S): HA 4.280 4.280 4.622 -0.342 RESID 254 (S): CA 57.590 57.590 57.647 -0.056 RESID 254 (S): CB 63.810 63.810 65.402 -1.592 RESID 255 (A): HA 4.000 4.000 4.178 -0.178 RESID 255 (A): CA 55.220 55.220 54.729 0.491 RESID 255 (A): CB 18.000 18.000 18.669 -0.669 RESID 256 (E): N 118.420 118.420 118.837 -0.417 RESID 256 (E): HA 3.960 3.960 3.979 -0.019 RESID 256 (E): C 179.050 179.050 178.885 0.165 RESID 256 (E): CA 59.690 59.690 59.801 -0.111 RESID 256 (E): CB 28.920 28.920 29.403 -0.483 RESID 256 (E): H 8.770 8.770 8.783 -0.013 RESID 257 (T): N 119.340 119.340 116.701 2.639 RESID 257 (T): HA 3.900 3.900 3.966 -0.066 RESID 257 (T): C 175.990 175.990 176.791 -0.801 RESID 257 (T): CA 65.720 65.720 66.286 -0.566 RESID 257 (T): CB 67.970 67.970 68.675 -0.705 RESID 257 (T): H 7.980 7.980 7.566 0.414 RESID 258 (L): N 122.650 122.650 121.421 1.229 RESID 258 (L): HA 3.790 3.790 3.903 -0.113 RESID 258 (L): CA 58.310 58.310 57.934 0.376 RESID 258 (L): CB 41.480 41.480 41.336 0.144 RESID 258 (L): H 8.270 8.270 7.376 0.894 RESID 259 (Q): N 119.290 119.290 118.896 0.394 RESID 259 (Q): HA 3.920 3.920 3.887 0.033 RESID 259 (Q): C 177.610 177.610 178.216 -0.606 RESID 259 (Q): CA 58.590 58.590 59.151 -0.561 RESID 259 (Q): CB 27.590 27.590 28.676 -1.086 RESID 259 (Q): H 8.080 8.080 7.913 0.167 RESID 260 (A): N 122.190 122.190 121.956 0.234 RESID 260 (A): HA 3.960 3.960 4.005 -0.045 RESID 260 (A): C 180.380 180.380 179.878 0.502 RESID 260 (A): CA 54.920 54.920 55.194 -0.274 RESID 260 (A): CB 18.150 18.150 18.190 -0.040 RESID 260 (A): H 7.850 7.850 7.876 -0.026 RESID 261 (R): N 116.960 116.960 118.146 -1.186 RESID 261 (R): HA 3.840 3.840 4.092 -0.252 RESID 261 (R): C 179.040 179.040 179.129 -0.089 RESID 261 (R): CA 60.420 60.420 59.413 1.006 RESID 261 (R): CB 29.720 29.720 30.140 -0.420 RESID 261 (R): H 8.160 8.160 7.949 0.211 RESID 262 (R): N 120.630 120.630 117.879 2.751 RESID 262 (R): HA 3.950 3.950 4.111 -0.161 RESID 262 (R): C 179.880 179.880 179.565 0.315 RESID 262 (R): CA 59.210 59.210 58.523 0.687 RESID 262 (R): CB 29.950 29.950 29.415 0.535 RESID 262 (R): H 7.950 7.950 7.953 -0.003 RESID 263 (E): N 119.350 119.350 120.545 -1.195 RESID 263 (E): HA 3.920 3.920 4.037 -0.117 RESID 263 (E): C 178.200 178.200 178.808 -0.608 RESID 263 (E): CA 58.360 58.360 59.414 -1.054 RESID 263 (E): CB 29.510 29.510 29.213 0.297 RESID 263 (E): H 8.030 8.030 7.884 0.146 RESID 264 (W): N 115.540 115.540 119.519 -3.979 RESID 264 (W): HA 4.890 4.890 4.660 0.230 RESID 264 (W): C 177.050 177.050 177.903 -0.853 RESID 264 (W): CA 57.260 57.260 57.996 -0.737 RESID 264 (W): CB 31.870 31.870 29.143 2.727 RESID 264 (W): H 7.450 7.450 8.193 -0.743 RESID 265 (G): N 107.210 107.210 108.304 -1.094 RESID 265 (G): C 172.760 172.760 173.348 -0.588 RESID 265 (G): CA 49.140 49.140 48.163 0.977 RESID 265 (G): H 7.900 7.900 7.940 -0.040 RESID 266 (P): HA 4.260 4.260 4.218 0.042 RESID 266 (P): CA 65.730 65.730 65.933 -0.203 RESID 266 (P): CB 32.060 32.060 31.359 0.701 RESID 267 (I): N 117.340 117.340 117.291 0.049 RESID 267 (I): HA 3.380 3.380 3.672 -0.292 RESID 267 (I): C 176.360 176.360 177.958 -1.598 RESID 267 (I): CA 65.110 65.110 65.054 0.056 RESID 267 (I): CB 38.850 38.850 37.990 0.860 RESID 267 (I): H 7.610 7.610 7.751 -0.141 RESID 268 (F): N 120.580 120.580 119.947 0.633 RESID 268 (F): HA 3.420 3.420 3.965 -0.545 RESID 268 (F): C 176.540 176.540 177.279 -0.739 RESID 268 (F): CA 62.420 62.420 62.456 -0.036 RESID 268 (F): CB 39.860 39.860 39.265 0.595 RESID 268 (F): H 8.980 8.980 8.363 0.617 RESID 269 (N): N 115.760 115.760 118.385 -2.625 RESID 269 (N): HA 4.300 4.300 4.434 -0.134 RESID 269 (N): C 177.910 177.910 177.858 0.052 RESID 269 (N): CA 56.450 56.450 57.004 -0.554 RESID 269 (N): CB 37.830 37.830 38.739 -0.909 RESID 269 (N): H 8.610 8.610 8.044 0.566 RESID 270 (I): N 121.250 121.250 120.952 0.298 RESID 270 (I): HA 3.700 3.700 3.639 0.061 RESID 270 (I): C 177.420 177.420 177.938 -0.518 RESID 270 (I): CA 64.800 64.800 65.625 -0.825 RESID 270 (I): CB 38.770 38.770 37.791 0.979 RESID 270 (I): H 7.270 7.270 7.784 -0.514 RESID 271 (L): N 116.960 116.960 119.349 -2.389 RESID 271 (L): HA 3.600 3.600 3.482 0.118 RESID 271 (L): C 178.810 178.810 178.631 0.179 RESID 271 (L): CA 57.030 57.030 57.885 -0.855 RESID 271 (L): CB 41.110 41.110 40.900 0.210 RESID 271 (L): H 7.720 7.720 7.699 0.021 RESID 272 (K): N 120.260 120.260 119.524 0.736 RESID 272 (K): HA 3.730 3.730 3.762 -0.032 RESID 272 (K): C 180.550 180.550 179.000 1.550 RESID 272 (K): CA 58.460 58.460 59.729 -1.269 RESID 272 (K): CB 32.090 32.090 31.928 0.162 RESID 272 (K): H 8.610 8.610 7.697 0.913 RESID 273 (E): N 120.800 120.800 119.232 1.568 RESID 273 (E): HA 3.980 3.980 4.101 -0.121 RESID 273 (E): C 177.290 177.290 178.455 -1.165 RESID 273 (E): CA 58.640 58.640 58.910 -0.270 RESID 273 (E): CB 29.340 29.340 29.582 -0.242 RESID 273 (E): H 7.810 7.810 7.748 0.062 RESID 274 (K): N 114.830 114.830 116.495 -1.665 RESID 274 (K): HA 4.330 4.330 4.387 -0.057 RESID 274 (K): C 174.790 174.790 175.732 -0.942 RESID 274 (K): CA 53.880 53.880 55.286 -1.406 RESID 274 (K): CB 30.630 30.630 31.744 -1.114 RESID 274 (K): H 7.330 7.330 7.685 -0.355 RESID 275 (N): N 111.200 111.200 114.308 -3.108 RESID 275 (N): HA 4.670 4.670 4.412 0.258 RESID 275 (N): C 175.200 175.200 175.196 0.004 RESID 275 (N): CA 54.950 54.950 54.553 0.397 RESID 275 (N): CB 36.180 36.180 35.967 0.213 RESID 275 (N): H 7.540 7.540 8.050 -0.510 RESID 276 (F): N 114.500 114.500 115.730 -1.230 RESID 276 (F): HA 4.380 4.380 4.468 -0.088 RESID 276 (F): C 173.570 173.570 175.838 -2.268 RESID 276 (F): CA 59.210 59.210 58.972 0.238 RESID 276 (F): CB 39.000 39.000 39.870 -0.870 RESID 276 (F): H 8.180 8.180 8.075 0.105 RESID 277 (Q): N 112.830 112.830 114.953 -2.123 RESID 277 (Q): HA 3.840 3.840 4.016 -0.176 RESID 277 (Q): C 171.830 171.830 173.369 -1.539 RESID 277 (Q): CA 55.610 55.610 54.871 0.739 RESID 277 (Q): CB 26.720 26.720 27.131 -0.411 RESID 277 (Q): H 8.530 8.530 8.431 0.099 RESID 278 (P): HA 5.360 5.360 4.751 0.609 RESID 278 (P): CA 61.730 61.730 62.501 -0.771 RESID 278 (P): CB 33.230 33.230 31.928 1.302 RESID 279 (R): N 118.070 118.070 124.632 -6.562 RESID 279 (R): HA 4.640 4.640 5.035 -0.395 RESID 279 (R): C 174.520 174.520 174.646 -0.126 RESID 279 (R): CA 55.320 55.320 54.750 0.570 RESID 279 (R): CB 34.640 34.640 33.931 0.709 RESID 279 (R): H 8.750 8.750 8.912 -0.162 RESID 280 (I): N 123.850 123.850 123.884 -0.034 RESID 280 (I): HA 4.950 4.950 5.040 -0.090 RESID 280 (I): C 175.550 175.550 175.947 -0.397 RESID 280 (I): CA 58.940 58.940 58.770 0.170 RESID 280 (I): CB 38.190 38.190 39.174 -0.984 RESID 280 (I): H 8.650 8.650 8.554 0.096 RESID 281 (S): N 122.920 122.920 121.673 1.247 RESID 281 (S): HA 4.720 4.720 4.809 -0.089 RESID 281 (S): C 172.570 172.570 173.130 -0.560 RESID 281 (S): CA 56.560 56.560 56.878 -0.318 RESID 281 (S): CB 65.420 65.420 66.243 -0.823 RESID 281 (S): H 9.020 9.020 8.497 0.523 RESID 282 (Y): N 122.550 122.550 123.292 -0.742 RESID 282 (Y): HA 4.400 4.400 4.447 -0.047 RESID 282 (Y): CA 56.580 56.580 57.805 -1.225 RESID 282 (Y): CB 38.910 38.910 38.900 0.010 RESID 282 (Y): H 8.570 8.570 8.818 -0.248 RESID 283 (P): HA 3.340 3.340 3.047 0.293 RESID 283 (P): CA 64.280 64.280 64.166 0.114 RESID 283 (P): CB 32.320 32.320 31.613 0.707 RESID 284 (A): N 124.960 124.960 116.715 8.245 RESID 284 (A): HA 4.180 4.180 4.438 -0.258 RESID 284 (A): C 175.250 175.250 175.392 -0.142 RESID 284 (A): CA 51.420 51.420 51.182 0.238 RESID 284 (A): CB 19.180 19.180 18.835 0.345 RESID 284 (A): H 8.100 8.100 7.726 0.374 RESID 285 (K): N 121.790 121.790 119.751 2.039 RESID 285 (K): HA 4.690 4.690 4.271 0.419 RESID 285 (K): C 175.310 175.310 174.895 0.415 RESID 285 (K): CA 55.780 55.780 55.963 -0.183 RESID 285 (K): CB 34.010 34.010 34.114 -0.104 RESID 285 (K): H 8.730 8.730 7.835 0.895 RESID 286 (L): N 126.910 126.910 126.724 0.186 RESID 286 (L): HA 4.580 4.580 4.450 0.130 RESID 286 (L): C 174.700 174.700 174.497 0.203 RESID 286 (L): CA 53.480 53.480 53.530 -0.050 RESID 286 (L): CB 42.570 42.570 44.048 -1.478 RESID 286 (L): H 8.050 8.050 8.070 -0.020 RESID 287 (S): N 120.460 120.460 121.088 -0.628 RESID 287 (S): HA 5.560 5.560 5.107 0.453 RESID 287 (S): C 173.680 173.680 172.949 0.731 RESID 287 (S): CA 55.410 55.410 56.080 -0.670 RESID 287 (S): CB 67.210 67.210 65.687 1.523 RESID 287 (S): H 9.060 9.060 8.433 0.627 RESID 288 (F): N 111.780 111.780 117.182 -5.402 RESID 288 (F): HA 4.530 4.530 5.126 -0.596 RESID 288 (F): C 171.680 171.680 172.946 -1.266 RESID 288 (F): CA 56.800 56.800 56.227 0.573 RESID 288 (F): CB 38.220 38.220 41.026 -2.806 RESID 288 (F): H 7.750 7.750 7.702 0.048 RESID 289 (I): N 119.320 119.320 120.501 -1.181 RESID 289 (I): HA 4.360 4.360 4.710 -0.350 RESID 289 (I): C 175.550 175.550 174.788 0.762 RESID 289 (I): CA 60.320 60.320 60.746 -0.426 RESID 289 (I): CB 38.140 38.140 39.560 -1.420 RESID 289 (I): H 8.550 8.550 8.241 0.309 RESID 290 (S): N 121.440 121.440 120.248 1.192 RESID 290 (S): HA 4.760 4.760 4.732 0.028 RESID 290 (S): C 174.610 174.610 174.385 0.225 RESID 290 (S): CA 57.140 57.140 57.003 0.137 RESID 290 (S): CB 64.890 64.890 65.674 -0.784 RESID 290 (S): H 8.730 8.730 8.574 0.156 RESID 291 (E): N 126.070 126.070 124.099 1.971 RESID 291 (E): HA 3.790 3.790 3.988 -0.198 RESID 291 (E): C 176.830 176.830 175.893 0.937 RESID 291 (E): CA 57.190 57.190 57.214 -0.024 RESID 291 (E): CB 26.810 26.810 28.853 -2.043 RESID 291 (E): H 9.370 9.370 9.137 0.233 RESID 292 (G): N 128.350 128.350 103.137 25.213 RESID 292 (G): CA 45.340 45.340 44.940 0.400 RESID 292 (G): H 8.380 8.380 8.057 0.323 RESID 293 (E): N 119.970 119.970 120.565 -0.595 RESID 293 (E): HA 4.580 4.580 4.682 -0.102 RESID 293 (E): C 173.900 173.900 175.317 -1.417 RESID 293 (E): CA 53.980 53.980 54.573 -0.593 RESID 293 (E): CB 33.360 33.360 32.503 0.857 RESID 293 (E): H 7.670 7.670 8.127 -0.457 RESID 294 (I): N 122.950 122.950 121.928 1.022 RESID 294 (I): HA 3.830 3.830 4.337 -0.507 RESID 294 (I): C 174.750 174.750 176.030 -1.280 RESID 294 (I): CA 61.490 61.490 61.078 0.412 RESID 294 (I): CB 37.700 37.700 38.654 -0.954 RESID 294 (I): H 8.330 8.330 8.444 -0.114 RESID 295 (K): N 127.810 127.810 126.441 1.369 RESID 295 (K): HA 4.090 4.090 4.471 -0.381 RESID 295 (K): C 173.440 173.440 173.909 -0.469 RESID 295 (K): CA 52.560 52.560 53.372 -0.812 RESID 295 (K): CB 34.220 34.220 34.982 -0.762 RESID 295 (K): H 8.050 8.050 7.927 0.123 RESID 296 (Y): N 116.060 116.060 119.613 -3.553 RESID 296 (Y): HA 4.570 4.570 4.778 -0.208 RESID 296 (Y): C 175.320 175.320 175.252 0.068 RESID 296 (Y): CA 56.590 56.590 56.691 -0.100 RESID 296 (Y): CB 41.950 41.950 41.405 0.545 RESID 296 (Y): H 7.500 7.500 7.972 -0.472 RESID 297 (F): N 117.800 117.800 119.574 -1.774 RESID 297 (F): HA 4.600 4.600 4.854 -0.254 RESID 297 (F): C 175.140 175.140 174.998 0.142 RESID 297 (F): CA 57.200 57.200 57.027 0.173 RESID 297 (F): CB 41.890 41.890 41.859 0.031 RESID 297 (F): H 9.210 9.210 8.610 0.600 RESID 298 (I): N 120.690 120.690 120.764 -0.074 RESID 298 (I): HA 4.230 4.230 4.207 0.023 RESID 298 (I): C 174.580 174.580 175.675 -1.095 RESID 298 (I): CA 62.530 62.530 63.157 -0.627 RESID 298 (I): CB 38.650 38.650 39.088 -0.438 RESID 298 (I): H 8.070 8.070 8.436 -0.366 RESID 299 (D): N 114.350 114.350 119.189 -4.839 RESID 299 (D): HA 4.580 4.580 5.082 -0.502 RESID 299 (D): C 175.880 175.880 176.922 -1.042 RESID 299 (D): CA 52.640 52.640 52.622 0.018 RESID 299 (D): CB 42.550 42.550 43.733 -1.183 RESID 299 (D): H 7.600 7.600 7.896 -0.296 RESID 300 (K): N 118.010 118.010 122.606 -4.596 RESID 300 (K): HA 3.800 3.800 3.861 -0.061 RESID 300 (K): C 178.380 178.380 178.441 -0.061 RESID 300 (K): CA 60.200 60.200 59.507 0.693 RESID 300 (K): CB 32.770 32.770 32.153 0.617 RESID 300 (K): H 8.440 8.440 8.679 -0.239 RESID 301 (Q): N 121.140 121.140 118.774 2.366 RESID 301 (Q): HA 3.750 3.750 4.044 -0.294 RESID 301 (Q): C 177.530 177.530 178.204 -0.674 RESID 301 (Q): CA 59.010 59.010 58.671 0.339 RESID 301 (Q): CB 27.190 27.190 28.359 -1.169 RESID 301 (Q): H 8.310 8.310 7.768 0.542 RESID 302 (M): N 118.760 118.760 118.374 0.386 RESID 302 (M): HA 4.360 4.360 4.207 0.153 RESID 302 (M): C 179.810 179.810 178.669 1.141 RESID 302 (M): CA 59.070 59.070 58.971 0.099 RESID 302 (M): CB 33.320 33.320 32.466 0.854 RESID 302 (M): H 8.570 8.570 7.745 0.825 RESID 303 (L): N 120.450 120.450 120.184 0.266 RESID 303 (L): HA 4.020 4.020 3.476 0.544 RESID 303 (L): CA 57.170 57.170 58.003 -0.833 RESID 303 (L): CB 41.060 41.060 41.399 -0.339 RESID 303 (L): H 7.450 7.450 7.584 -0.134 RESID 304 (R): N 121.480 121.480 119.777 1.703 RESID 304 (R): HA 3.770 3.770 3.868 -0.098 RESID 304 (R): C 178.660 178.660 178.140 0.520 RESID 304 (R): CA 60.550 60.550 60.208 0.342 RESID 304 (R): CB 30.120 30.120 29.866 0.254 RESID 304 (R): H 8.800 8.800 7.802 0.998 RESID 305 (D): N 118.130 118.130 118.576 -0.446 RESID 305 (D): HA 4.280 4.280 4.438 -0.158 RESID 305 (D): C 178.250 178.250 178.836 -0.586 RESID 305 (D): CA 57.360 57.360 57.260 0.100 RESID 305 (D): CB 40.250 40.250 40.642 -0.392 RESID 305 (D): H 8.250 8.250 7.851 0.399 RESID 306 (F): N 121.250 121.250 121.385 -0.135 RESID 306 (F): HA 4.330 4.330 4.330 -0.000 RESID 306 (F): CA 60.980 60.980 61.240 -0.260 RESID 306 (F): CB 41.100 41.100 39.749 1.351 RESID 306 (F): H 7.680 7.680 7.992 -0.312 RESID 307 (V): N 110.960 110.960 117.241 -6.281 RESID 307 (V): HA 3.750 3.750 3.555 0.195 RESID 307 (V): C 176.940 176.940 177.971 -1.031 RESID 307 (V): CA 63.940 63.940 65.967 -2.027 RESID 307 (V): CB 31.170 31.170 30.480 0.690 RESID 307 (V): H 8.370 8.370 8.360 0.010 RESID 308 (T): N 114.140 114.140 112.751 1.389 RESID 308 (T): HA 3.670 3.670 4.033 -0.363 RESID 308 (T): C 175.240 175.240 175.822 -0.582 RESID 308 (T): CA 66.450 66.450 65.372 1.078 RESID 308 (T): CB 69.140 69.140 68.524 0.616 RESID 308 (T): H 7.520 7.520 7.975 -0.455 RESID 309 (T): N 106.190 106.190 111.456 -5.266 RESID 309 (T): HA 4.380 4.380 4.415 -0.035 RESID 309 (T): CA 60.830 60.830 61.831 -1.001 RESID 309 (T): CB 68.580 68.580 69.977 -1.397 RESID 309 (T): H 6.740 6.740 7.634 -0.894 RESID 310 (R): N 123.090 123.090 122.308 0.782 RESID 310 (R): HA 4.730 4.730 4.761 -0.031 RESID 310 (R): C 173.670 173.670 174.086 -0.416 RESID 310 (R): CA 53.070 53.070 53.981 -0.911 RESID 310 (R): CB 31.480 31.480 31.526 -0.047 RESID 310 (R): H 7.290 7.290 7.951 -0.661 RESID 311 (P): HA 4.010 4.010 4.189 -0.179 RESID 311 (P): CA 65.900 65.900 65.715 0.185 RESID 311 (P): CB 32.260 32.260 31.807 0.453 RESID 312 (A): HA 3.950 3.950 4.087 -0.137 RESID 312 (A): CA 55.080 55.080 54.989 0.091 RESID 312 (A): CB 17.890 17.890 18.350 -0.460 RESID 313 (L): N 119.020 119.020 119.655 -0.635 RESID 313 (L): HA 3.960 3.960 4.020 -0.060 RESID 313 (L): C 178.170 178.170 178.279 -0.109 RESID 313 (L): CA 56.670 56.670 57.586 -0.916 RESID 313 (L): CB 42.860 42.860 41.880 0.980 RESID 313 (L): H 7.290 7.290 7.987 -0.697 RESID 314 (K): N 120.940 120.940 120.071 0.869 RESID 314 (K): HA 3.350 3.350 3.816 -0.466 RESID 314 (K): C 177.990 177.990 178.507 -0.517 RESID 314 (K): CA 60.450 60.450 60.168 0.282 RESID 314 (K): CB 31.270 31.270 32.226 -0.956 RESID 314 (K): H 8.420 8.420 7.542 0.878 RESID 315 (E): N 115.500 115.500 119.378 -3.878 RESID 315 (E): HA 3.880 3.880 3.956 -0.076 RESID 315 (E): C 178.490 178.490 178.764 -0.274 RESID 315 (E): CA 58.770 58.770 59.249 -0.479 RESID 315 (E): CB 29.200 29.200 29.612 -0.412 RESID 315 (E): H 7.770 7.770 7.791 -0.021 RESID 316 (L): N 116.930 116.930 119.762 -2.832 RESID 316 (L): HA 4.060 4.060 4.044 0.016 RESID 316 (L): C 179.160 179.160 178.893 0.267 RESID 316 (L): CA 56.930 56.930 57.703 -0.773 RESID 316 (L): CB 43.100 43.100 42.336 0.764 RESID 316 (L): H 7.140 7.140 7.511 -0.371 RESID 317 (L): N 113.750 113.750 116.541 -2.791 RESID 317 (L): HA 4.330 4.330 4.134 0.196 RESID 317 (L): C 176.930 176.930 178.055 -1.125 RESID 317 (L): CA 54.360 54.360 55.585 -1.225 RESID 317 (L): CB 43.060 43.060 41.351 1.709 RESID 317 (L): H 7.600 7.600 7.870 -0.270 RESID 318 (K): N 119.880 119.880 121.250 -1.370 RESID 318 (K): HA 3.790 3.790 3.781 0.009 RESID 318 (K): C 177.570 177.570 177.900 -0.330 RESID 318 (K): CA 60.640 60.640 60.536 0.104 RESID 318 (K): CB 31.770 31.770 32.177 -0.407 RESID 318 (K): H 7.750 7.750 8.201 -0.452 RESID 319 (E): N 118.990 118.990 117.269 1.721 RESID 319 (E): HA 4.110 4.110 4.098 0.012 RESID 319 (E): C 179.240 179.240 179.113 0.127 RESID 319 (E): CA 58.860 58.860 58.779 0.081 RESID 319 (E): CB 28.880 28.880 29.354 -0.474 RESID 319 (E): H 8.110 8.110 8.547 -0.437 RESID 320 (A): N 122.960 122.960 123.604 -0.644 RESID 320 (A): HA 4.080 4.080 4.153 -0.073 RESID 320 (A): C 178.910 178.910 179.169 -0.259 RESID 320 (A): CA 53.900 53.900 54.683 -0.783 RESID 320 (A): CB 18.470 18.470 18.560 -0.090 RESID 320 (A): H 8.080 8.080 7.589 0.491 RESID 321 (L): N 115.230 115.230 115.849 -0.619 RESID 321 (L): HA 4.220 4.220 4.120 0.100 RESID 321 (L): C 175.960 175.960 176.106 -0.146 RESID 321 (L): CA 54.110 54.110 54.858 -0.748 RESID 321 (L): CB 42.890 42.890 41.443 1.447 RESID 321 (L): H 7.950 7.950 7.869 0.081 RESID 322 (N): N 118.980 118.980 115.942 3.038 RESID 322 (N): HA 4.450 4.450 4.352 0.098 RESID 322 (N): CA 53.940 53.940 54.078 -0.138 RESID 322 (N): CB 37.720 37.720 37.502 0.218 RESID 322 (N): H 7.790 7.790 7.592 0.198 RESID 323 (M): CA 56.300 56.300 54.667 1.633 RESID 323 (M): CB 32.660 32.660 33.161 -0.501 RESID 324 (E): N 120.680 120.680 120.877 -0.197 RESID 324 (E): HA 4.110 4.110 4.427 -0.317 RESID 324 (E): CA 56.550 56.550 55.054 1.496 RESID 324 (E): CB 29.550 29.550 31.353 -1.803 RESID 324 (E): H 8.420 8.420 7.960 0.460 RESID 325 (R): CA 55.770 55.770 55.536 0.234 RESID 325 (R): CB 30.930 30.930 30.601 0.329 RESID 326 (N): N 124.770 124.770 117.772 6.998 RESID 326 (N): CA 54.590 54.590 53.130 1.460 RESID 326 (N): H 7.990 7.990 8.501 -0.511 RESID 327 (N): HA 4.580 4.580 4.461 0.119 RESID 327 (N): CA 53.390 53.390 53.607 -0.217 RESID 327 (N): CB 38.720 38.720 38.278 0.442 RESID 328 (R): N 125.770 125.770 123.081 2.689 RESID 328 (R): HA 4.010 4.010 4.463 -0.453 RESID 328 (R): CA 57.290 57.290 55.529 1.761 RESID 328 (R): CB 31.260 31.260 30.957 0.303 RESID 328 (R): H 7.780 7.780 8.237 -0.457 N HA C CA CB H RESID 157 (N): ----- -0.680 0.694 0.875 -2.541 ----- RESID 158 (L): -3.033 -0.146 ----- 0.708 -2.450 -0.421 RESID 159 (R): ----- 0.580 -0.218 -0.928 1.532 ----- RESID 160 (L): -4.709 0.268 2.116 -1.203 -1.563 0.975 RESID 161 (I): 1.516 -0.253 0.291 0.974 0.600 0.763 RESID 162 (G): 1.614 ----- 0.700 -0.420 ----- 0.269 RESID 163 (V): 3.914 -0.565 ----- 1.484 -1.319 0.888 RESID 164 (P): ----- -0.370 ----- 0.799 -0.217 ----- RESID 165 (E): 3.146 -0.126 -0.791 -0.154 -0.669 0.216 RESID 166 (S): 0.152 -0.198 ----- -0.426 -0.200 -0.100 RESID 167 (D): ----- -0.206 ----- -0.725 -0.419 ----- RESID 168 (V): 0.150 -0.204 -0.351 -0.119 -0.113 0.289 RESID 169 (E): 3.656 -0.207 -1.528 0.169 0.898 0.232 RESID 170 (N): -0.812 -0.037 ----- -0.783 -1.167 -0.724 RESID 171 (G): ----- ----- ----- 0.354 ----- ----- RESID 172 (T): -0.772 0.021 -0.911 -1.176 0.334 -0.012 RESID 173 (K): 0.293 0.047 0.115 -0.969 0.122 0.120 RESID 174 (L): 0.876 -0.075 -0.624 0.120 0.600 0.223 RESID 175 (E): 1.062 -0.224 -0.378 0.719 -0.415 0.492 RESID 176 (N): 0.618 -0.137 -0.678 -0.292 -0.182 0.046 RESID 177 (T): 1.116 0.000 -0.911 0.215 -0.851 0.195 RESID 178 (L): 0.222 -0.083 ----- -0.644 -1.241 0.160 RESID 179 (Q): -0.318 0.006 0.266 -0.072 -1.036 0.031 RESID 180 (D): 1.181 -0.104 0.469 -0.191 -0.894 0.517 RESID 181 (I): 0.660 -0.272 0.889 0.349 0.156 0.478 RESID 182 (I): 2.767 -0.139 -1.045 0.535 0.030 0.723 RESID 183 (Q): 0.254 -0.325 -1.076 0.098 -0.424 0.689 RESID 184 (E): -2.248 -0.186 -1.253 -0.691 -0.033 0.111 RESID 185 (N): -1.846 -0.176 -1.155 1.142 1.030 -0.520 RESID 186 (F): -2.767 0.444 ----- -1.343 0.963 0.345 RESID 187 (P): ----- -0.075 ----- -0.581 -0.623 ----- RESID 188 (N): ----- -0.034 ----- -0.730 -0.064 ----- RESID 189 (L): 0.250 -0.101 -0.704 -1.034 -0.048 0.123 RESID 190 (A): -0.612 -0.034 -0.514 -0.834 -0.037 0.005 RESID 191 (R): -2.035 0.033 -1.905 -1.052 -0.018 -0.385 RESID 192 (Q): -1.265 -0.025 -1.042 -1.213 0.301 0.001 RESID 193 (A): 1.313 0.162 ----- -0.205 2.206 0.027 RESID 194 (N): ----- -0.244 ----- -0.006 -1.040 ----- RESID 195 (V): -1.141 -0.335 -0.302 0.528 -0.264 0.446 RESID 196 (Q): -2.799 -0.156 0.217 0.595 0.421 -0.616 RESID 197 (I): 0.027 -0.191 -0.441 0.114 0.716 0.092 RESID 198 (Q): -1.540 -0.087 -0.166 -0.347 -0.556 0.423 RESID 199 (E): 0.162 -0.166 -0.748 -0.765 0.307 -0.024 RESID 200 (I): -1.014 0.205 -1.708 -0.417 -0.136 -0.214 RESID 201 (Q): -2.833 -0.167 1.482 0.443 -0.054 -0.229 RESID 202 (R): -1.108 0.112 -0.242 -0.413 -0.835 0.114 RESID 203 (T): -3.871 -0.408 ----- -1.729 -0.129 -0.351 RESID 204 (P): ----- 0.098 ----- 0.264 1.451 ----- RESID 205 (Q): ----- -0.068 ----- -1.727 0.152 ----- RESID 206 (R): 0.312 0.112 ----- -1.328 0.990 -0.790 RESID 207 (Y): ----- -0.290 ----- -0.371 -0.197 ----- RESID 210 (R): ----- ----- ----- 2.746 -0.454 ----- RESID 211 (R): ----- ----- ----- -0.414 -0.005 ----- RESID 212 (A): ----- -0.013 ----- 0.148 0.270 ----- RESID 213 (T): -2.844 0.176 ----- -1.012 0.618 -0.166 RESID 214 (P): ----- -0.054 ----- -0.065 -0.078 ----- RESID 215 (R): 1.842 -0.255 1.524 0.337 -0.003 0.587 RESID 216 (H): 4.382 -0.116 ----- -0.168 -0.356 0.967 RESID 217 (I): -0.703 0.024 ----- -1.178 1.619 -0.033 RESID 218 (I): -2.228 0.075 0.105 0.296 0.624 0.484 RESID 219 (V): -0.989 0.095 -0.903 -0.783 0.629 0.250 RESID 220 (R): -1.437 -0.421 1.165 -0.050 -0.278 0.182 RESID 221 (F): 0.343 0.083 -0.357 0.027 -0.038 0.737 RESID 222 (T): -1.255 -0.264 -0.342 0.232 -0.825 -0.162 RESID 223 (K): -3.756 0.141 ----- -0.836 0.513 -0.190 RESID 224 (V): ----- 0.185 ----- -0.396 0.345 ----- RESID 225 (E): 0.374 0.113 -0.885 -0.345 -0.423 0.658 RESID 226 (M): -1.007 -0.148 -0.640 -0.436 -0.820 0.135 RESID 227 (K): 0.232 0.062 -0.971 -0.101 -0.782 -0.484 RESID 228 (E): -2.331 -0.088 0.832 -0.510 -0.532 -0.063 RESID 229 (K): -0.471 -0.145 0.831 0.529 0.353 0.389 RESID 230 (M): -0.431 -0.203 -1.092 -0.216 -0.699 0.293 RESID 231 (L): -0.431 -0.010 0.339 -0.227 0.070 0.215 RESID 232 (R): 0.894 -0.053 -0.297 -0.262 -0.099 0.299 RESID 233 (A): 0.175 -0.127 0.964 -0.245 -0.674 -0.162 RESID 234 (A): -0.260 -0.419 0.141 0.119 0.620 0.214 RESID 235 (R): 1.842 -0.009 -0.331 -0.344 -0.620 0.232 RESID 236 (E): 0.106 -0.267 -0.635 0.181 -0.093 0.219 RESID 237 (K): 0.460 0.064 0.146 0.545 0.484 -0.121 RESID 238 (G): 0.516 ----- -0.827 0.539 ----- -0.225 RESID 239 (R): 0.881 -0.156 -0.337 0.155 -0.502 -0.362 RESID 240 (V): -0.576 -0.441 0.226 -0.336 -0.484 0.125 RESID 241 (T): -1.894 0.100 0.636 -0.360 1.064 0.428 RESID 242 (L): -5.282 -0.055 ----- 0.000 0.024 -0.024 RESID 243 (K): ----- -0.145 ----- -1.229 -2.041 2.440 RESID 244 (G): 24.946 ----- -0.691 -0.010 ----- 0.569 RESID 245 (K): 1.242 -0.120 ----- -0.385 -0.765 0.028 RESID 246 (P): ----- 0.072 ----- 0.751 0.279 ----- RESID 247 (I): 1.219 -0.013 -0.098 0.389 0.051 0.267 RESID 248 (R): -2.528 -0.112 -0.260 0.004 -0.043 0.170 RESID 249 (L): -1.289 -0.063 -1.042 -0.115 -0.444 -0.033 RESID 250 (T): -0.203 -0.128 -0.209 -1.494 -0.264 0.255 RESID 251 (V): 1.988 0.063 0.308 1.177 -1.237 -0.238 RESID 252 (D): ----- -0.279 ----- 1.227 2.120 ----- RESID 254 (S): ----- -0.342 ----- -0.056 -1.592 ----- RESID 255 (A): ----- -0.178 ----- 0.491 -0.669 ----- RESID 256 (E): -0.417 -0.019 0.165 -0.111 -0.483 -0.013 RESID 257 (T): 2.639 -0.066 -0.801 -0.566 -0.705 0.414 RESID 258 (L): 1.229 -0.113 ----- 0.376 0.144 0.894 RESID 259 (Q): 0.394 0.033 -0.606 -0.561 -1.086 0.167 RESID 260 (A): 0.234 -0.045 0.502 -0.274 -0.040 -0.026 RESID 261 (R): -1.186 -0.252 -0.089 1.006 -0.420 0.211 RESID 262 (R): 2.751 -0.161 0.315 0.687 0.535 -0.003 RESID 263 (E): -1.195 -0.117 -0.608 -1.054 0.297 0.146 RESID 264 (W): -3.979 0.230 -0.853 -0.737 2.727 -0.743 RESID 265 (G): -1.094 ----- -0.588 0.977 ----- -0.040 RESID 266 (P): ----- 0.042 ----- -0.203 0.701 ----- RESID 267 (I): 0.049 -0.292 -1.598 0.056 0.860 -0.141 RESID 268 (F): 0.633 -0.545 -0.739 -0.036 0.595 0.617 RESID 269 (N): -2.625 -0.134 0.052 -0.554 -0.909 0.566 RESID 270 (I): 0.298 0.061 -0.518 -0.825 0.979 -0.514 RESID 271 (L): -2.389 0.118 0.179 -0.855 0.210 0.021 RESID 272 (K): 0.736 -0.032 1.550 -1.269 0.162 0.913 RESID 273 (E): 1.568 -0.121 -1.165 -0.270 -0.242 0.062 RESID 274 (K): -1.665 -0.057 -0.942 -1.406 -1.114 -0.355 RESID 275 (N): -3.108 0.258 0.004 0.397 0.213 -0.510 RESID 276 (F): -1.230 -0.088 -2.268 0.238 -0.870 0.105 RESID 277 (Q): -2.123 -0.176 -1.539 0.739 -0.411 0.099 RESID 278 (P): ----- 0.609 ----- -0.771 1.302 ----- RESID 279 (R): -6.562 -0.395 -0.126 0.570 0.709 -0.162 RESID 280 (I): -0.034 -0.090 -0.397 0.170 -0.984 0.096 RESID 281 (S): 1.247 -0.089 -0.560 -0.318 -0.823 0.523 RESID 282 (Y): -0.742 -0.047 ----- -1.225 0.010 -0.248 RESID 283 (P): ----- 0.293 ----- 0.114 0.707 ----- RESID 284 (A): 8.245 -0.258 -0.142 0.238 0.345 0.374 RESID 285 (K): 2.039 0.419 0.415 -0.183 -0.104 0.895 RESID 286 (L): 0.186 0.130 0.203 -0.050 -1.478 -0.020 RESID 287 (S): -0.628 0.453 0.731 -0.670 1.523 0.627 RESID 288 (F): -5.402 -0.596 -1.266 0.573 -2.806 0.048 RESID 289 (I): -1.181 -0.350 0.762 -0.426 -1.420 0.309 RESID 290 (S): 1.192 0.028 0.225 0.137 -0.784 0.156 RESID 291 (E): 1.971 -0.198 0.937 -0.024 -2.043 0.233 RESID 292 (G): 25.213 ----- ----- 0.400 ----- 0.323 RESID 293 (E): -0.595 -0.102 -1.417 -0.593 0.857 -0.457 RESID 294 (I): 1.022 -0.507 -1.280 0.412 -0.954 -0.114 RESID 295 (K): 1.369 -0.381 -0.469 -0.812 -0.762 0.123 RESID 296 (Y): -3.553 -0.208 0.068 -0.100 0.545 -0.472 RESID 297 (F): -1.774 -0.254 0.142 0.173 0.031 0.600 RESID 298 (I): -0.074 0.023 -1.095 -0.627 -0.438 -0.366 RESID 299 (D): -4.839 -0.502 -1.042 0.018 -1.183 -0.296 RESID 300 (K): -4.596 -0.061 -0.061 0.693 0.617 -0.239 RESID 301 (Q): 2.366 -0.294 -0.674 0.339 -1.169 0.542 RESID 302 (M): 0.386 0.153 1.141 0.099 0.854 0.825 RESID 303 (L): 0.266 0.544 ----- -0.833 -0.339 -0.134 RESID 304 (R): 1.703 -0.098 0.520 0.342 0.254 0.998 RESID 305 (D): -0.446 -0.158 -0.586 0.100 -0.392 0.399 RESID 306 (F): -0.135 -0.000 ----- -0.260 1.351 -0.312 RESID 307 (V): -6.281 0.195 -1.031 -2.027 0.690 0.010 RESID 308 (T): 1.389 -0.363 -0.582 1.078 0.616 -0.455 RESID 309 (T): -5.266 -0.035 ----- -1.001 -1.397 -0.894 RESID 310 (R): 0.782 -0.031 -0.416 -0.911 -0.047 -0.661 RESID 311 (P): ----- -0.179 ----- 0.185 0.453 ----- RESID 312 (A): ----- -0.137 ----- 0.091 -0.460 ----- RESID 313 (L): -0.635 -0.060 -0.109 -0.916 0.980 -0.697 RESID 314 (K): 0.869 -0.466 -0.517 0.282 -0.956 0.878 RESID 315 (E): -3.878 -0.076 -0.274 -0.479 -0.412 -0.021 RESID 316 (L): -2.832 0.016 0.267 -0.773 0.764 -0.371 RESID 317 (L): -2.791 0.196 -1.125 -1.225 1.709 -0.270 RESID 318 (K): -1.370 0.009 -0.330 0.104 -0.407 -0.452 RESID 319 (E): 1.721 0.012 0.127 0.081 -0.474 -0.437 RESID 320 (A): -0.644 -0.073 -0.259 -0.783 -0.090 0.491 RESID 321 (L): -0.619 0.100 -0.146 -0.748 1.447 0.081 RESID 322 (N): 3.038 0.098 ----- -0.138 0.218 0.198 RESID 323 (M): ----- ----- ----- 1.633 -0.501 ----- RESID 324 (E): -0.197 -0.317 ----- 1.496 -1.803 0.460 RESID 325 (R): ----- ----- ----- 0.234 0.329 ----- RESID 326 (N): 6.998 ----- ----- 1.460 ----- -0.511 RESID 327 (N): ----- 0.119 ----- -0.217 0.442 ----- RESID 328 (R): 2.689 -0.453 ----- 1.761 0.303 -0.457 DATA CS_STAT_INFO N RMS: 3.773 ppm Count: 140 Average Difference: -0.009 +/- 3.786 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 172 Average Difference: 0.060 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 117 Average Difference: 0.274 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.741 ppm Count: 170 Average Difference: 0.129 +/- 0.732 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 162 Average Difference: 0.099 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 141 Average Difference: -0.110 +/- 0.459 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.025 0.245 RESID 157 (N): HA 5.120 5.120 5.932 -0.812 RESID 157 (N): C 175.250 175.250 174.007 1.243 RESID 157 (N): CA 52.680 52.680 51.292 1.388 RESID 157 (N): CB 40.270 40.270 41.276 -1.006 RESID 158 (L): N 120.760 120.760 122.935 -2.175 RESID 158 (L): HA 4.630 4.630 4.822 -0.192 RESID 158 (L): CA 54.780 54.780 54.165 0.615 RESID 158 (L): CB 44.390 44.390 46.819 -2.429 RESID 158 (L): H 8.760 8.760 9.026 -0.266 RESID 159 (R): HA 5.330 5.330 4.750 0.580 RESID 159 (R): C 174.330 174.330 174.584 -0.254 RESID 159 (R): CA 54.020 54.020 54.919 -0.899 RESID 159 (R): CB 33.450 33.450 31.867 1.583 RESID 160 (L): N 122.550 122.550 127.206 -4.656 RESID 160 (L): HA 5.050 5.050 4.787 0.263 RESID 160 (L): C 176.470 176.470 174.372 2.098 RESID 160 (L): CA 52.990 52.990 54.168 -1.178 RESID 160 (L): CB 43.380 43.380 44.977 -1.597 RESID 160 (L): H 9.360 9.360 8.414 0.946 RESID 161 (I): N 127.980 127.980 126.522 1.458 RESID 161 (I): HA 3.920 3.920 4.211 -0.291 RESID 161 (I): C 175.320 175.320 175.065 0.255 RESID 161 (I): CA 61.620 61.620 60.662 0.958 RESID 161 (I): CB 40.410 40.410 39.827 0.583 RESID 161 (I): H 9.240 9.240 8.517 0.723 RESID 162 (G): N 115.560 115.560 113.561 1.999 RESID 162 (G): C 174.730 174.730 173.908 0.822 RESID 162 (G): CA 44.590 44.590 44.818 -0.228 RESID 162 (G): H 8.920 8.920 8.671 0.249 RESID 163 (V): N 125.950 125.950 121.682 4.268 RESID 163 (V): HA 3.840 3.840 4.346 -0.506 RESID 163 (V): CA 60.420 60.420 59.312 1.108 RESID 163 (V): CB 30.810 30.810 32.381 -1.571 RESID 163 (V): H 8.840 8.840 7.955 0.885 RESID 164 (P): HA 4.050 4.050 4.365 -0.315 RESID 164 (P): CA 63.600 63.600 62.754 0.846 RESID 164 (P): CB 32.150 32.150 32.059 0.091 RESID 165 (E): N 123.600 123.600 121.338 2.262 RESID 165 (E): HA 4.270 4.270 4.331 -0.061 RESID 165 (E): C 176.190 176.190 176.717 -0.527 RESID 165 (E): CA 56.420 56.420 56.676 -0.257 RESID 165 (E): CB 29.980 29.980 30.478 -0.498 RESID 165 (E): H 8.650 8.650 8.449 0.201 RESID 166 (S): N 117.060 117.060 118.138 -1.078 RESID 166 (S): HA 4.520 4.520 4.674 -0.154 RESID 166 (S): CA 57.080 57.080 57.235 -0.155 RESID 166 (S): CB 64.540 64.540 64.906 -0.366 RESID 166 (S): H 8.570 8.570 8.723 -0.153 RESID 167 (D): HA 4.240 4.240 4.490 -0.250 RESID 167 (D): CA 55.900 55.900 56.582 -0.682 RESID 167 (D): CB 40.350 40.350 40.821 -0.471 RESID 168 (V): N 114.670 114.670 115.781 -1.111 RESID 168 (V): HA 4.110 4.110 4.334 -0.224 RESID 168 (V): C 175.330 175.330 175.604 -0.274 RESID 168 (V): CA 60.990 60.990 60.954 0.036 RESID 168 (V): CB 31.920 31.920 31.788 0.132 RESID 168 (V): H 7.670 7.670 7.389 0.281 RESID 169 (E): N 124.450 124.450 120.849 3.601 RESID 169 (E): HA 3.900 3.900 4.122 -0.222 RESID 169 (E): C 174.200 174.200 175.513 -1.313 RESID 169 (E): CA 57.700 57.700 57.696 0.004 RESID 169 (E): CB 31.530 31.530 30.585 0.945 RESID 169 (E): H 7.900 7.900 7.678 0.222 RESID 170 (N): N 121.180 121.180 122.443 -1.263 RESID 170 (N): HA 4.810 4.810 4.765 0.045 RESID 170 (N): CA 51.390 51.390 52.275 -0.885 RESID 170 (N): CB 39.120 39.120 39.710 -0.590 RESID 170 (N): H 7.230 7.230 8.012 -0.782 RESID 171 (G): CA 47.640 47.640 47.601 0.039 RESID 172 (T): N 117.710 117.710 117.134 0.576 RESID 172 (T): HA 3.940 3.940 3.966 -0.026 RESID 172 (T): C 175.870 175.870 176.809 -0.939 RESID 172 (T): CA 65.440 65.440 67.101 -1.661 RESID 172 (T): CB 68.690 68.690 68.520 0.170 RESID 172 (T): H 7.810 7.810 8.139 -0.329 RESID 173 (K): N 122.140 122.140 122.516 -0.376 RESID 173 (K): HA 4.090 4.090 4.192 -0.102 RESID 173 (K): C 179.550 179.550 179.105 0.445 RESID 173 (K): CA 58.490 58.490 59.602 -1.113 RESID 173 (K): CB 32.340 32.340 32.186 0.154 RESID 173 (K): H 8.060 8.060 7.596 0.464 RESID 174 (L): N 121.140 121.140 119.645 1.495 RESID 174 (L): HA 3.880 3.880 3.951 -0.071 RESID 174 (L): C 178.410 178.410 179.187 -0.777 RESID 174 (L): CA 58.160 58.160 58.049 0.111 RESID 174 (L): CB 42.330 42.330 41.691 0.639 RESID 174 (L): H 8.220 8.220 8.079 0.141 RESID 175 (E): N 119.870 119.870 118.741 1.129 RESID 175 (E): HA 3.640 3.640 3.856 -0.216 RESID 175 (E): C 178.860 178.860 179.178 -0.318 RESID 175 (E): CA 60.410 60.410 59.885 0.526 RESID 175 (E): CB 28.870 28.870 29.206 -0.336 RESID 175 (E): H 8.440 8.440 7.986 0.454 RESID 176 (N): N 118.290 118.290 117.867 0.423 RESID 176 (N): HA 4.330 4.330 4.416 -0.086 RESID 176 (N): C 177.110 177.110 177.712 -0.602 RESID 176 (N): CA 55.810 55.810 56.337 -0.527 RESID 176 (N): CB 37.860 37.860 38.428 -0.568 RESID 176 (N): H 8.100 8.100 8.053 0.047 RESID 177 (T): N 119.380 119.380 117.682 1.698 RESID 177 (T): HA 3.880 3.880 3.919 -0.039 RESID 177 (T): C 175.580 175.580 176.396 -0.816 RESID 177 (T): CA 66.790 66.790 66.586 0.204 RESID 177 (T): CB 67.950 67.950 68.622 -0.672 RESID 177 (T): H 8.260 8.260 8.038 0.222 RESID 178 (L): N 121.970 121.970 122.168 -0.198 RESID 178 (L): HA 3.900 3.900 4.000 -0.100 RESID 178 (L): CA 57.640 57.640 58.307 -0.667 RESID 178 (L): CB 40.560 40.560 41.763 -1.203 RESID 178 (L): H 7.850 7.850 7.806 0.044 RESID 179 (Q): N 118.290 118.290 118.632 -0.342 RESID 179 (Q): HA 3.950 3.950 3.904 0.046 RESID 179 (Q): C 178.520 178.520 178.222 0.298 RESID 179 (Q): CA 58.960 58.960 59.417 -0.457 RESID 179 (Q): CB 27.090 27.090 28.435 -1.345 RESID 179 (Q): H 7.930 7.930 7.850 0.080 RESID 180 (D): N 121.570 121.570 120.741 0.829 RESID 180 (D): HA 4.300 4.300 4.360 -0.060 RESID 180 (D): C 179.320 179.320 178.772 0.548 RESID 180 (D): CA 57.470 57.470 57.786 -0.316 RESID 180 (D): CB 39.560 39.560 40.357 -0.797 RESID 180 (D): H 8.450 8.450 7.991 0.459 RESID 181 (I): N 121.280 121.280 120.600 0.680 RESID 181 (I): HA 3.340 3.340 3.598 -0.258 RESID 181 (I): C 179.000 179.000 178.075 0.925 RESID 181 (I): CA 65.760 65.760 65.396 0.364 RESID 181 (I): CB 38.060 38.060 37.888 0.172 RESID 181 (I): H 8.150 8.150 7.663 0.487 RESID 182 (I): N 122.660 122.660 119.818 2.842 RESID 182 (I): HA 3.630 3.630 3.692 -0.062 RESID 182 (I): C 177.360 177.360 178.388 -1.028 RESID 182 (I): CA 66.280 66.280 65.698 0.582 RESID 182 (I): CB 37.650 37.650 37.604 0.046 RESID 182 (I): H 8.330 8.330 7.574 0.756 RESID 183 (Q): N 118.280 118.280 117.977 0.303 RESID 183 (Q): HA 3.700 3.700 4.023 -0.323 RESID 183 (Q): C 177.200 177.200 178.190 -0.990 RESID 183 (Q): CA 58.800 58.800 58.658 0.142 RESID 183 (Q): CB 28.150 28.150 28.569 -0.419 RESID 183 (Q): H 8.500 8.500 7.796 0.704 RESID 184 (E): N 116.240 116.240 118.243 -2.003 RESID 184 (E): HA 3.870 3.870 4.075 -0.205 RESID 184 (E): C 176.710 176.710 177.741 -1.031 RESID 184 (E): CA 58.080 58.080 58.604 -0.524 RESID 184 (E): CB 29.910 29.910 29.859 0.051 RESID 184 (E): H 8.040 8.040 7.961 0.079 RESID 185 (N): N 111.370 111.370 113.666 -2.296 RESID 185 (N): HA 4.450 4.450 4.679 -0.229 RESID 185 (N): C 173.760 173.760 175.263 -1.503 RESID 185 (N): CA 54.800 54.800 53.602 1.198 RESID 185 (N): CB 41.800 41.800 40.854 0.946 RESID 185 (N): H 7.110 7.110 7.637 -0.527 RESID 186 (F): N 117.200 117.200 119.207 -2.007 RESID 186 (F): HA 5.490 5.490 5.046 0.444 RESID 186 (F): CA 52.530 52.530 54.024 -1.494 RESID 186 (F): CB 38.990 38.990 38.066 0.923 RESID 186 (F): H 8.490 8.490 8.029 0.461 RESID 187 (P): HA 4.140 4.140 4.252 -0.112 RESID 187 (P): CA 65.140 65.140 65.803 -0.663 RESID 187 (P): CB 31.470 31.470 32.051 -0.581 RESID 188 (N): HA 4.430 4.430 4.430 -0.000 RESID 188 (N): CA 55.450 55.450 56.629 -1.179 RESID 188 (N): CB 37.420 37.420 37.844 -0.424 RESID 189 (L): N 121.260 121.260 120.682 0.578 RESID 189 (L): HA 4.060 4.060 3.951 0.109 RESID 189 (L): C 178.180 178.180 178.723 -0.543 RESID 189 (L): CA 56.850 56.850 57.958 -1.108 RESID 189 (L): CB 41.830 41.830 41.877 -0.047 RESID 189 (L): H 7.710 7.710 7.615 0.095 RESID 190 (A): N 120.060 120.060 121.237 -1.177 RESID 190 (A): HA 4.060 4.060 4.028 0.032 RESID 190 (A): C 178.270 178.270 179.099 -0.829 RESID 190 (A): CA 53.730 53.730 54.941 -1.211 RESID 190 (A): CB 18.650 18.650 18.365 0.285 RESID 190 (A): H 7.790 7.790 7.801 -0.011 RESID 191 (R): N 115.850 115.850 117.849 -1.999 RESID 191 (R): HA 4.110 4.110 4.113 -0.003 RESID 191 (R): C 177.200 177.200 179.062 -1.862 RESID 191 (R): CA 57.280 57.280 58.327 -1.046 RESID 191 (R): CB 30.360 30.360 30.123 0.237 RESID 191 (R): H 7.490 7.490 7.768 -0.278 RESID 192 (Q): N 117.100 117.100 117.826 -0.726 RESID 192 (Q): HA 4.110 4.110 4.126 -0.016 RESID 192 (Q): C 175.680 175.680 177.164 -1.484 RESID 192 (Q): CA 56.530 56.530 56.901 -0.371 RESID 192 (Q): CB 29.280 29.280 28.935 0.345 RESID 192 (Q): H 7.740 7.740 7.711 0.029 RESID 193 (A): N 120.830 120.830 121.356 -0.526 RESID 193 (A): HA 4.160 4.160 4.009 0.151 RESID 193 (A): CA 52.540 52.540 52.771 -0.231 RESID 193 (A): CB 19.200 19.200 17.007 2.193 RESID 193 (A): H 7.920 7.920 7.909 0.011 RESID 194 (N): HA 4.560 4.560 4.731 -0.171 RESID 194 (N): CA 53.010 53.010 52.746 0.264 RESID 194 (N): CB 38.280 38.280 38.561 -0.281 RESID 195 (V): N 119.820 119.820 121.182 -1.362 RESID 195 (V): HA 3.890 3.890 4.320 -0.430 RESID 195 (V): C 174.930 174.930 175.239 -0.309 RESID 195 (V): CA 62.620 62.620 61.878 0.742 RESID 195 (V): CB 31.960 31.960 32.613 -0.653 RESID 195 (V): H 8.180 8.180 7.512 0.668 RESID 196 (Q): N 124.940 124.940 128.943 -4.003 RESID 196 (Q): HA 4.470 4.470 4.753 -0.283 RESID 196 (Q): C 175.260 175.260 174.108 1.152 RESID 196 (Q): CA 55.150 55.150 54.606 0.544 RESID 196 (Q): CB 30.410 30.410 31.100 -0.690 RESID 196 (Q): H 8.130 8.130 8.523 -0.393 RESID 197 (I): N 125.340 125.340 126.511 -1.171 RESID 197 (I): HA 3.940 3.940 4.238 -0.298 RESID 197 (I): C 175.050 175.050 176.045 -0.995 RESID 197 (I): CA 61.150 61.150 61.049 0.101 RESID 197 (I): CB 39.650 39.650 39.239 0.411 RESID 197 (I): H 8.900 8.900 8.851 0.049 RESID 198 (Q): N 126.980 126.980 125.826 1.154 RESID 198 (Q): HA 4.180 4.180 4.389 -0.209 RESID 198 (Q): C 175.360 175.360 175.677 -0.317 RESID 198 (Q): CA 56.700 56.700 56.763 -0.063 RESID 198 (Q): CB 30.360 30.360 30.166 0.194 RESID 198 (Q): H 9.020 9.020 8.597 0.423 RESID 199 (E): N 116.650 116.650 117.861 -1.211 RESID 199 (E): HA 4.420 4.420 4.600 -0.180 RESID 199 (E): C 172.930 172.930 173.714 -0.784 RESID 199 (E): CA 55.470 55.470 56.283 -0.813 RESID 199 (E): CB 33.650 33.650 32.904 0.746 RESID 199 (E): H 7.570 7.570 7.614 -0.044 RESID 200 (I): N 122.690 122.690 123.540 -0.850 RESID 200 (I): HA 5.050 5.050 4.860 0.190 RESID 200 (I): C 172.540 172.540 174.102 -1.562 RESID 200 (I): CA 59.770 59.770 60.246 -0.476 RESID 200 (I): CB 40.760 40.760 40.728 0.032 RESID 200 (I): H 8.460 8.460 8.702 -0.242 RESID 201 (Q): N 120.700 120.700 123.077 -2.377 RESID 201 (Q): HA 4.550 4.550 4.787 -0.237 RESID 201 (Q): C 174.830 174.830 173.358 1.472 RESID 201 (Q): CA 54.680 54.680 54.312 0.368 RESID 201 (Q): CB 32.480 32.480 32.788 -0.309 RESID 201 (Q): H 8.240 8.240 8.379 -0.139 RESID 202 (R): N 121.290 121.290 122.403 -1.113 RESID 202 (R): HA 4.890 4.890 4.734 0.156 RESID 202 (R): C 175.650 175.650 175.625 0.025 RESID 202 (R): CA 55.380 55.380 55.539 -0.159 RESID 202 (R): CB 30.700 30.700 31.262 -0.562 RESID 202 (R): H 8.790 8.790 8.495 0.295 RESID 203 (T): N 115.260 115.260 119.199 -3.939 RESID 203 (T): HA 4.560 4.560 4.881 -0.321 RESID 203 (T): CA 56.920 56.920 58.752 -1.832 RESID 203 (T): CB 71.090 71.090 71.150 -0.060 RESID 203 (T): H 8.110 8.110 8.546 -0.436 RESID 204 (P): HA 4.820 4.820 4.628 0.192 RESID 204 (P): CA 62.930 62.930 62.580 0.350 RESID 204 (P): CB 34.070 34.070 32.553 1.517 RESID 205 (Q): HA 3.870 3.870 3.978 -0.108 RESID 205 (Q): CA 58.040 58.040 59.399 -1.359 RESID 205 (Q): CB 28.940 28.940 28.774 0.166 RESID 206 (R): N 117.790 117.790 117.256 0.534 RESID 206 (R): HA 4.310 4.310 4.431 -0.121 RESID 206 (R): CA 55.110 55.110 55.466 -0.356 RESID 206 (R): CB 31.260 31.260 29.913 1.347 RESID 206 (R): H 7.640 7.640 8.489 -0.849 RESID 207 (Y): HA 4.290 4.290 4.619 -0.329 RESID 207 (Y): CA 57.400 57.400 57.523 -0.123 RESID 207 (Y): CB 38.950 38.950 39.302 -0.352 RESID 210 (R): CA 58.800 58.800 57.294 1.506 RESID 210 (R): CB 29.770 29.770 30.082 -0.312 RESID 211 (R): CA 55.850 55.850 56.552 -0.702 RESID 211 (R): CB 30.960 30.960 30.362 0.598 RESID 212 (A): HA 4.180 4.180 4.378 -0.198 RESID 212 (A): CA 53.280 53.280 51.882 1.399 RESID 212 (A): CB 19.420 19.420 18.989 0.431 RESID 213 (T): N 110.780 110.780 114.032 -3.252 RESID 213 (T): HA 4.590 4.590 4.476 0.114 RESID 213 (T): CA 58.410 58.410 60.032 -1.622 RESID 213 (T): CB 69.580 69.580 69.132 0.448 RESID 213 (T): H 7.390 7.390 7.448 -0.058 RESID 214 (P): HA 4.430 4.430 4.498 -0.068 RESID 214 (P): CA 62.370 62.370 62.718 -0.348 RESID 214 (P): CB 32.860 32.860 32.680 0.180 RESID 215 (R): N 123.370 123.370 121.726 1.644 RESID 215 (R): HA 4.070 4.070 4.314 -0.244 RESID 215 (R): C 178.150 178.150 175.978 2.172 RESID 215 (R): CA 56.830 56.830 55.745 1.085 RESID 215 (R): CB 31.130 31.130 31.601 -0.471 RESID 215 (R): H 9.080 9.080 8.452 0.628 RESID 216 (H): N 122.770 122.770 117.696 5.074 RESID 216 (H): HA 4.680 4.680 4.745 -0.065 RESID 216 (H): CA 55.150 55.150 55.117 0.033 RESID 216 (H): CB 32.350 32.350 32.452 -0.102 RESID 216 (H): H 8.970 8.970 7.918 1.052 RESID 217 (I): N 119.380 119.380 120.542 -1.162 RESID 217 (I): HA 4.560 4.560 4.552 0.008 RESID 217 (I): CA 59.680 59.680 60.858 -1.178 RESID 217 (I): CB 41.330 41.330 39.746 1.584 RESID 217 (I): H 8.240 8.240 8.343 -0.103 RESID 218 (I): N 124.610 124.610 126.802 -2.192 RESID 218 (I): HA 4.890 4.890 4.839 0.051 RESID 218 (I): C 175.090 175.090 174.979 0.111 RESID 218 (I): CA 58.820 58.820 58.241 0.579 RESID 218 (I): CB 39.100 39.100 38.441 0.659 RESID 218 (I): H 8.990 8.990 8.542 0.448 RESID 219 (V): N 125.660 125.660 127.589 -1.929 RESID 219 (V): HA 4.370 4.370 4.248 0.122 RESID 219 (V): C 173.230 173.230 174.553 -1.323 RESID 219 (V): CA 60.060 60.060 61.310 -1.250 RESID 219 (V): CB 34.560 34.560 33.347 1.213 RESID 219 (V): H 8.790 8.790 8.608 0.182 RESID 220 (R): N 126.240 126.240 126.545 -0.305 RESID 220 (R): HA 4.670 4.670 4.901 -0.231 RESID 220 (R): C 175.790 175.790 175.206 0.584 RESID 220 (R): CA 54.390 54.390 54.643 -0.253 RESID 220 (R): CB 32.380 32.380 31.537 0.843 RESID 220 (R): H 8.640 8.640 8.496 0.144 RESID 221 (F): N 126.560 126.560 124.477 2.083 RESID 221 (F): HA 4.790 4.790 4.705 0.085 RESID 221 (F): C 175.590 175.590 176.755 -1.165 RESID 221 (F): CA 58.290 58.290 58.159 0.131 RESID 221 (F): CB 40.760 40.760 40.559 0.201 RESID 221 (F): H 9.250 9.250 8.454 0.796 RESID 222 (T): N 114.780 114.780 116.787 -2.007 RESID 222 (T): HA 3.900 3.900 4.142 -0.242 RESID 222 (T): C 174.910 174.910 175.090 -0.180 RESID 222 (T): CA 65.610 65.610 65.393 0.217 RESID 222 (T): CB 68.390 68.390 69.042 -0.652 RESID 222 (T): H 8.290 8.290 8.487 -0.197 RESID 223 (K): N 118.710 118.710 121.829 -3.119 RESID 223 (K): HA 4.740 4.740 4.655 0.085 RESID 223 (K): CA 54.130 54.130 55.054 -0.924 RESID 223 (K): CB 33.910 33.910 33.628 0.282 RESID 223 (K): H 7.900 7.900 8.035 -0.135 RESID 224 (V): HA 3.800 3.800 3.629 0.171 RESID 224 (V): CA 65.400 65.400 66.418 -1.018 RESID 224 (V): CB 31.490 31.490 31.636 -0.146 RESID 225 (E): N 120.080 120.080 120.178 -0.098 RESID 225 (E): HA 4.060 4.060 3.943 0.117 RESID 225 (E): C 178.150 178.150 178.403 -0.253 RESID 225 (E): CA 58.950 58.950 59.640 -0.690 RESID 225 (E): CB 28.640 28.640 29.134 -0.494 RESID 225 (E): H 9.190 9.190 8.599 0.591 RESID 226 (M): N 118.130 118.130 118.610 -0.480 RESID 226 (M): HA 3.900 3.900 4.001 -0.101 RESID 226 (M): C 176.870 176.870 177.735 -0.865 RESID 226 (M): CA 57.190 57.190 58.632 -1.442 RESID 226 (M): CB 31.280 31.280 32.201 -0.921 RESID 226 (M): H 7.470 7.470 7.387 0.083 RESID 227 (K): N 119.370 119.370 119.081 0.289 RESID 227 (K): HA 3.390 3.390 3.368 0.022 RESID 227 (K): C 177.370 177.370 178.324 -0.954 RESID 227 (K): CA 59.480 59.480 59.546 -0.066 RESID 227 (K): CB 31.260 31.260 32.080 -0.820 RESID 227 (K): H 6.980 6.980 7.548 -0.568 RESID 228 (E): N 116.640 116.640 118.977 -2.337 RESID 228 (E): HA 3.810 3.810 3.923 -0.113 RESID 228 (E): C 179.260 179.260 178.451 0.809 RESID 228 (E): CA 58.960 58.960 59.492 -0.532 RESID 228 (E): CB 28.920 28.920 29.472 -0.552 RESID 228 (E): H 7.660 7.660 7.757 -0.097 RESID 229 (K): N 118.920 118.920 119.461 -0.541 RESID 229 (K): HA 3.740 3.740 3.840 -0.100 RESID 229 (K): C 179.450 179.450 178.536 0.914 RESID 229 (K): CA 59.730 59.730 59.552 0.178 RESID 229 (K): CB 32.560 32.560 32.178 0.382 RESID 229 (K): H 7.930 7.930 7.629 0.301 RESID 230 (M): N 119.030 119.030 119.479 -0.449 RESID 230 (M): HA 3.480 3.480 3.717 -0.237 RESID 230 (M): C 176.880 176.880 177.984 -1.104 RESID 230 (M): CA 58.520 58.520 58.750 -0.230 RESID 230 (M): CB 31.590 31.590 32.316 -0.726 RESID 230 (M): H 7.740 7.740 7.465 0.275 RESID 231 (L): N 118.880 118.880 119.339 -0.459 RESID 231 (L): HA 3.760 3.760 3.780 -0.020 RESID 231 (L): C 179.130 179.130 178.784 0.346 RESID 231 (L): CA 57.710 57.710 57.969 -0.259 RESID 231 (L): CB 41.520 41.520 41.466 0.054 RESID 231 (L): H 7.840 7.840 7.731 0.109 RESID 232 (R): N 119.170 119.170 118.239 0.931 RESID 232 (R): HA 3.770 3.770 3.817 -0.047 RESID 232 (R): C 178.200 178.200 178.598 -0.398 RESID 232 (R): CA 59.360 59.360 59.623 -0.263 RESID 232 (R): CB 29.720 29.720 29.800 -0.080 RESID 232 (R): H 8.080 8.080 7.816 0.264 RESID 233 (A): N 121.390 121.390 121.469 -0.079 RESID 233 (A): HA 3.890 3.890 3.983 -0.093 RESID 233 (A): C 180.430 180.430 179.182 1.248 RESID 233 (A): CA 54.560 54.560 54.804 -0.244 RESID 233 (A): CB 16.910 16.910 17.916 -1.006 RESID 233 (A): H 7.580 7.580 7.689 -0.109 RESID 234 (A): N 120.730 120.730 121.684 -0.954 RESID 234 (A): HA 3.950 3.950 4.272 -0.323 RESID 234 (A): C 179.950 179.950 179.127 0.823 RESID 234 (A): CA 55.420 55.420 55.205 0.215 RESID 234 (A): CB 18.890 18.890 18.312 0.578 RESID 234 (A): H 8.000 8.000 7.606 0.394 RESID 235 (R): N 120.080 120.080 118.976 1.104 RESID 235 (R): HA 3.970 3.970 3.982 -0.012 RESID 235 (R): C 178.900 178.900 178.515 0.385 RESID 235 (R): CA 59.090 59.090 59.328 -0.238 RESID 235 (R): CB 29.500 29.500 30.174 -0.674 RESID 235 (R): H 8.140 8.140 7.991 0.149 RESID 236 (E): N 118.410 118.410 118.492 -0.082 RESID 236 (E): HA 3.910 3.910 4.096 -0.186 RESID 236 (E): C 178.010 178.010 178.725 -0.715 RESID 236 (E): CA 58.490 58.490 58.762 -0.272 RESID 236 (E): CB 29.440 29.440 29.669 -0.229 RESID 236 (E): H 8.040 8.040 7.752 0.288 RESID 237 (K): N 118.720 118.720 117.790 0.930 RESID 237 (K): HA 4.200 4.200 4.109 0.091 RESID 237 (K): C 178.260 178.260 178.000 0.260 RESID 237 (K): CA 57.780 57.780 57.745 0.035 RESID 237 (K): CB 33.480 33.480 33.176 0.304 RESID 237 (K): H 7.820 7.820 7.914 -0.094 RESID 238 (G): N 107.260 107.260 106.680 0.580 RESID 238 (G): C 172.950 172.950 173.668 -0.718 RESID 238 (G): CA 46.010 46.010 45.324 0.686 RESID 238 (G): H 8.000 8.000 8.250 -0.250 RESID 239 (R): N 121.760 121.760 120.513 1.247 RESID 239 (R): HA 4.320 4.320 4.515 -0.195 RESID 239 (R): C 173.520 173.520 173.512 0.008 RESID 239 (R): CA 55.630 55.630 55.361 0.269 RESID 239 (R): CB 31.420 31.420 32.501 -1.081 RESID 239 (R): H 7.410 7.410 7.781 -0.371 RESID 240 (V): N 126.490 126.490 126.830 -0.340 RESID 240 (V): HA 4.130 4.130 4.734 -0.604 RESID 240 (V): C 175.120 175.120 174.845 0.275 RESID 240 (V): CA 60.780 60.780 60.862 -0.082 RESID 240 (V): CB 33.570 33.570 34.947 -1.377 RESID 240 (V): H 8.800 8.800 8.886 -0.086 RESID 241 (T): N 115.050 115.050 116.025 -0.975 RESID 241 (T): HA 5.040 5.040 4.999 0.041 RESID 241 (T): C 173.640 173.640 173.186 0.454 RESID 241 (T): CA 59.290 59.290 59.722 -0.432 RESID 241 (T): CB 72.630 72.630 71.707 0.923 RESID 241 (T): H 8.880 8.880 8.372 0.508 RESID 242 (L): N 118.610 118.610 124.036 -5.426 RESID 242 (L): HA 4.500 4.500 4.543 -0.043 RESID 242 (L): CA 53.800 53.800 53.713 0.087 RESID 242 (L): CB 43.920 43.920 43.756 0.164 RESID 242 (L): H 8.760 8.760 8.820 -0.060 RESID 243 (K): HA 3.740 3.740 3.884 -0.144 RESID 243 (K): CA 55.990 55.990 57.205 -1.215 RESID 243 (K): CB 29.030 29.030 31.074 -2.044 RESID 243 (K): H 11.730 11.730 9.299 2.431 RESID 244 (G): N 128.890 128.890 102.911 25.979 RESID 244 (G): C 173.220 173.220 174.479 -1.259 RESID 244 (G): CA 45.100 45.100 45.066 0.034 RESID 244 (G): H 9.020 9.020 8.258 0.762 RESID 245 (K): N 123.000 123.000 122.080 0.920 RESID 245 (K): HA 4.700 4.700 4.779 -0.079 RESID 245 (K): CA 52.710 52.710 52.974 -0.264 RESID 245 (K): CB 32.510 32.510 33.506 -0.996 RESID 245 (K): H 7.670 7.670 7.655 0.015 RESID 246 (P): HA 4.540 4.540 4.489 0.051 RESID 246 (P): CA 63.570 63.570 62.826 0.744 RESID 246 (P): CB 32.180 32.180 31.866 0.314 RESID 247 (I): N 119.200 119.200 117.825 1.375 RESID 247 (I): HA 4.580 4.580 4.611 -0.031 RESID 247 (I): C 173.710 173.710 173.793 -0.083 RESID 247 (I): CA 59.500 59.500 59.106 0.394 RESID 247 (I): CB 41.630 41.630 41.725 -0.095 RESID 247 (I): H 8.420 8.420 8.173 0.247 RESID 248 (R): N 117.120 117.120 119.828 -2.708 RESID 248 (R): HA 4.690 4.690 4.811 -0.121 RESID 248 (R): C 173.680 173.680 173.939 -0.259 RESID 248 (R): CA 54.840 54.840 54.845 -0.005 RESID 248 (R): CB 34.000 34.000 33.997 0.003 RESID 248 (R): H 8.410 8.410 8.275 0.135 RESID 249 (L): N 125.160 125.160 126.884 -1.724 RESID 249 (L): HA 5.240 5.240 5.302 -0.062 RESID 249 (L): C 175.560 175.560 176.469 -0.909 RESID 249 (L): CA 53.990 53.990 53.919 0.071 RESID 249 (L): CB 44.060 44.060 44.608 -0.548 RESID 249 (L): H 8.660 8.660 8.626 0.034 RESID 250 (T): N 116.470 116.470 117.055 -0.585 RESID 250 (T): HA 4.580 4.580 4.730 -0.150 RESID 250 (T): C 171.980 171.980 172.160 -0.180 RESID 250 (T): CA 59.370 59.370 60.792 -1.422 RESID 250 (T): CB 70.790 70.790 71.533 -0.743 RESID 250 (T): H 8.860 8.860 8.621 0.239 RESID 251 (V): N 117.290 117.290 115.167 2.123 RESID 251 (V): HA 4.550 4.550 4.552 -0.002 RESID 251 (V): C 174.770 174.770 174.646 0.124 RESID 251 (V): CA 60.910 60.910 60.367 0.543 RESID 251 (V): CB 33.870 33.870 35.028 -1.157 RESID 251 (V): H 8.070 8.070 7.983 0.087 RESID 252 (D): HA 4.300 4.300 4.456 -0.156 RESID 252 (D): CA 55.800 55.800 54.986 0.814 RESID 252 (D): CB 42.700 42.700 41.668 1.032 RESID 254 (S): HA 4.280 4.280 4.504 -0.224 RESID 254 (S): CA 57.590 57.590 57.061 0.529 RESID 254 (S): CB 63.810 63.810 65.018 -1.208 RESID 255 (A): HA 4.000 4.000 4.248 -0.248 RESID 255 (A): CA 55.220 55.220 54.325 0.895 RESID 255 (A): CB 18.000 18.000 18.804 -0.804 RESID 256 (E): N 118.420 118.420 118.427 -0.007 RESID 256 (E): HA 3.960 3.960 3.889 0.071 RESID 256 (E): C 179.050 179.050 178.662 0.388 RESID 256 (E): CA 59.690 59.690 59.285 0.405 RESID 256 (E): CB 28.920 28.920 29.387 -0.467 RESID 256 (E): H 8.770 8.770 7.918 0.852 RESID 257 (T): N 119.340 119.340 116.869 2.471 RESID 257 (T): HA 3.900 3.900 3.962 -0.062 RESID 257 (T): C 175.990 175.990 176.538 -0.548 RESID 257 (T): CA 65.720 65.720 66.383 -0.663 RESID 257 (T): CB 67.970 67.970 68.590 -0.620 RESID 257 (T): H 7.980 7.980 7.571 0.409 RESID 258 (L): N 122.650 122.650 120.931 1.719 RESID 258 (L): HA 3.790 3.790 3.921 -0.131 RESID 258 (L): CA 58.310 58.310 58.162 0.148 RESID 258 (L): CB 41.480 41.480 41.473 0.007 RESID 258 (L): H 8.270 8.270 7.577 0.693 RESID 259 (Q): N 119.290 119.290 118.805 0.485 RESID 259 (Q): HA 3.920 3.920 3.926 -0.006 RESID 259 (Q): C 177.610 177.610 178.083 -0.473 RESID 259 (Q): CA 58.590 58.590 58.694 -0.104 RESID 259 (Q): CB 27.590 27.590 28.152 -0.562 RESID 259 (Q): H 8.080 8.080 7.805 0.275 RESID 260 (A): N 122.190 122.190 122.323 -0.133 RESID 260 (A): HA 3.960 3.960 3.999 -0.039 RESID 260 (A): C 180.380 180.380 179.942 0.438 RESID 260 (A): CA 54.920 54.920 55.180 -0.260 RESID 260 (A): CB 18.150 18.150 18.247 -0.097 RESID 260 (A): H 7.850 7.850 8.039 -0.189 RESID 261 (R): N 116.960 116.960 117.869 -0.909 RESID 261 (R): HA 3.840 3.840 4.103 -0.263 RESID 261 (R): C 179.040 179.040 178.533 0.507 RESID 261 (R): CA 60.420 60.420 59.360 1.060 RESID 261 (R): CB 29.720 29.720 30.179 -0.459 RESID 261 (R): H 8.160 8.160 7.779 0.381 RESID 262 (R): N 120.630 120.630 117.245 3.385 RESID 262 (R): HA 3.950 3.950 4.122 -0.172 RESID 262 (R): C 179.880 179.880 179.304 0.576 RESID 262 (R): CA 59.210 59.210 58.795 0.415 RESID 262 (R): CB 29.950 29.950 30.234 -0.284 RESID 262 (R): H 7.950 7.950 7.764 0.186 RESID 263 (E): N 119.350 119.350 120.812 -1.462 RESID 263 (E): HA 3.920 3.920 4.026 -0.106 RESID 263 (E): C 178.200 178.200 179.310 -1.110 RESID 263 (E): CA 58.360 58.360 59.023 -0.663 RESID 263 (E): CB 29.510 29.510 29.216 0.294 RESID 263 (E): H 8.030 8.030 8.007 0.023 RESID 264 (W): N 115.540 115.540 120.907 -5.367 RESID 264 (W): HA 4.890 4.890 4.605 0.285 RESID 264 (W): C 177.050 177.050 177.786 -0.736 RESID 264 (W): CA 57.260 57.260 58.399 -1.139 RESID 264 (W): CB 31.870 31.870 28.858 3.012 RESID 264 (W): H 7.450 7.450 8.165 -0.715 RESID 265 (G): N 107.210 107.210 108.501 -1.291 RESID 265 (G): C 172.760 172.760 173.337 -0.577 RESID 265 (G): CA 49.140 49.140 48.077 1.063 RESID 265 (G): H 7.900 7.900 8.047 -0.147 RESID 266 (P): HA 4.260 4.260 4.217 0.043 RESID 266 (P): CA 65.730 65.730 65.937 -0.207 RESID 266 (P): CB 32.060 32.060 31.354 0.706 RESID 267 (I): N 117.340 117.340 117.236 0.104 RESID 267 (I): HA 3.380 3.380 3.681 -0.301 RESID 267 (I): C 176.360 176.360 177.959 -1.599 RESID 267 (I): CA 65.110 65.110 65.041 0.069 RESID 267 (I): CB 38.850 38.850 37.991 0.859 RESID 267 (I): H 7.610 7.610 7.731 -0.121 RESID 268 (F): N 120.580 120.580 120.396 0.184 RESID 268 (F): HA 3.420 3.420 3.964 -0.544 RESID 268 (F): C 176.540 176.540 177.156 -0.616 RESID 268 (F): CA 62.420 62.420 62.654 -0.234 RESID 268 (F): CB 39.860 39.860 39.221 0.638 RESID 268 (F): H 8.980 8.980 8.280 0.700 RESID 269 (N): N 115.760 115.760 118.321 -2.561 RESID 269 (N): HA 4.300 4.300 4.457 -0.157 RESID 269 (N): C 177.910 177.910 177.861 0.049 RESID 269 (N): CA 56.450 56.450 56.563 -0.113 RESID 269 (N): CB 37.830 37.830 38.050 -0.220 RESID 269 (N): H 8.610 8.610 8.177 0.433 RESID 270 (I): N 121.250 121.250 121.266 -0.016 RESID 270 (I): HA 3.700 3.700 3.654 0.046 RESID 270 (I): C 177.420 177.420 178.046 -0.626 RESID 270 (I): CA 64.800 64.800 65.363 -0.563 RESID 270 (I): CB 38.770 38.770 37.779 0.991 RESID 270 (I): H 7.270 7.270 7.796 -0.526 RESID 271 (L): N 116.960 116.960 119.407 -2.447 RESID 271 (L): HA 3.600 3.600 3.432 0.168 RESID 271 (L): C 178.810 178.810 178.578 0.232 RESID 271 (L): CA 57.030 57.030 57.995 -0.965 RESID 271 (L): CB 41.110 41.110 41.021 0.089 RESID 271 (L): H 7.720 7.720 7.738 -0.018 RESID 272 (K): N 120.260 120.260 119.743 0.517 RESID 272 (K): HA 3.730 3.730 3.770 -0.040 RESID 272 (K): C 180.550 180.550 179.166 1.384 RESID 272 (K): CA 58.460 58.460 59.750 -1.290 RESID 272 (K): CB 32.090 32.090 32.010 0.080 RESID 272 (K): H 8.610 8.610 7.661 0.949 RESID 273 (E): N 120.800 120.800 119.026 1.774 RESID 273 (E): HA 3.980 3.980 4.096 -0.116 RESID 273 (E): C 177.290 177.290 178.449 -1.159 RESID 273 (E): CA 58.640 58.640 58.827 -0.187 RESID 273 (E): CB 29.340 29.340 29.667 -0.327 RESID 273 (E): H 7.810 7.810 7.804 0.006 RESID 274 (K): N 114.830 114.830 116.219 -1.389 RESID 274 (K): HA 4.330 4.330 4.433 -0.103 RESID 274 (K): C 174.790 174.790 175.756 -0.966 RESID 274 (K): CA 53.880 53.880 55.419 -1.539 RESID 274 (K): CB 30.630 30.630 31.960 -1.331 RESID 274 (K): H 7.330 7.330 7.591 -0.261 RESID 275 (N): N 111.200 111.200 114.925 -3.725 RESID 275 (N): HA 4.670 4.670 4.424 0.246 RESID 275 (N): C 175.200 175.200 174.965 0.235 RESID 275 (N): CA 54.950 54.950 54.533 0.417 RESID 275 (N): CB 36.180 36.180 35.980 0.200 RESID 275 (N): H 7.540 7.540 8.054 -0.514 RESID 276 (F): N 114.500 114.500 115.671 -1.171 RESID 276 (F): HA 4.380 4.380 4.519 -0.139 RESID 276 (F): C 173.570 173.570 175.624 -2.054 RESID 276 (F): CA 59.210 59.210 58.029 1.181 RESID 276 (F): CB 39.000 39.000 40.204 -1.204 RESID 276 (F): H 8.180 8.180 8.201 -0.021 RESID 277 (Q): N 112.830 112.830 114.932 -2.102 RESID 277 (Q): HA 3.840 3.840 4.006 -0.166 RESID 277 (Q): C 171.830 171.830 173.332 -1.502 RESID 277 (Q): CA 55.610 55.610 54.977 0.633 RESID 277 (Q): CB 26.720 26.720 26.995 -0.275 RESID 277 (Q): H 8.530 8.530 8.410 0.120 RESID 278 (P): HA 5.360 5.360 4.694 0.666 RESID 278 (P): CA 61.730 61.730 62.651 -0.921 RESID 278 (P): CB 33.230 33.230 32.020 1.210 RESID 279 (R): N 118.070 118.070 121.870 -3.800 RESID 279 (R): HA 4.640 4.640 5.084 -0.444 RESID 279 (R): C 174.520 174.520 174.875 -0.355 RESID 279 (R): CA 55.320 55.320 54.990 0.330 RESID 279 (R): CB 34.640 34.640 34.879 -0.239 RESID 279 (R): H 8.750 8.750 8.757 -0.007 RESID 280 (I): N 123.850 123.850 121.581 2.269 RESID 280 (I): HA 4.950 4.950 5.077 -0.127 RESID 280 (I): C 175.550 175.550 175.905 -0.355 RESID 280 (I): CA 58.940 58.940 59.018 -0.078 RESID 280 (I): CB 38.190 38.190 39.202 -1.012 RESID 280 (I): H 8.650 8.650 8.495 0.155 RESID 281 (S): N 122.920 122.920 120.295 2.625 RESID 281 (S): HA 4.720 4.720 4.844 -0.124 RESID 281 (S): C 172.570 172.570 173.058 -0.488 RESID 281 (S): CA 56.560 56.560 56.426 0.134 RESID 281 (S): CB 65.420 65.420 65.992 -0.572 RESID 281 (S): H 9.020 9.020 8.326 0.694 RESID 282 (Y): N 122.550 122.550 126.121 -3.571 RESID 282 (Y): HA 4.400 4.400 4.370 0.030 RESID 282 (Y): CA 56.580 56.580 57.606 -1.026 RESID 282 (Y): CB 38.910 38.910 38.738 0.172 RESID 282 (Y): H 8.570 8.570 8.845 -0.275 RESID 283 (P): HA 3.340 3.340 3.097 0.243 RESID 283 (P): CA 64.280 64.280 63.826 0.454 RESID 283 (P): CB 32.320 32.320 31.726 0.595 RESID 284 (A): N 124.960 124.960 117.165 7.795 RESID 284 (A): HA 4.180 4.180 4.363 -0.183 RESID 284 (A): C 175.250 175.250 175.516 -0.266 RESID 284 (A): CA 51.420 51.420 51.569 -0.149 RESID 284 (A): CB 19.180 19.180 19.272 -0.092 RESID 284 (A): H 8.100 8.100 7.706 0.394 RESID 285 (K): N 121.790 121.790 119.576 2.214 RESID 285 (K): HA 4.690 4.690 4.328 0.362 RESID 285 (K): C 175.310 175.310 174.816 0.494 RESID 285 (K): CA 55.780 55.780 55.488 0.292 RESID 285 (K): CB 34.010 34.010 34.532 -0.522 RESID 285 (K): H 8.730 8.730 7.857 0.873 RESID 286 (L): N 126.910 126.910 125.352 1.558 RESID 286 (L): HA 4.580 4.580 4.485 0.095 RESID 286 (L): C 174.700 174.700 174.419 0.281 RESID 286 (L): CA 53.480 53.480 53.371 0.109 RESID 286 (L): CB 42.570 42.570 44.445 -1.875 RESID 286 (L): H 8.050 8.050 8.096 -0.046 RESID 287 (S): N 120.460 120.460 120.541 -0.081 RESID 287 (S): HA 5.560 5.560 5.023 0.537 RESID 287 (S): C 173.680 173.680 172.883 0.797 RESID 287 (S): CA 55.410 55.410 55.837 -0.427 RESID 287 (S): CB 67.210 67.210 65.465 1.745 RESID 287 (S): H 9.060 9.060 8.418 0.642 RESID 288 (F): N 111.780 111.780 116.853 -5.073 RESID 288 (F): HA 4.530 4.530 5.165 -0.635 RESID 288 (F): C 171.680 171.680 172.905 -1.225 RESID 288 (F): CA 56.800 56.800 56.327 0.473 RESID 288 (F): CB 38.220 38.220 41.187 -2.967 RESID 288 (F): H 7.750 7.750 7.690 0.060 RESID 289 (I): N 119.320 119.320 120.933 -1.613 RESID 289 (I): HA 4.360 4.360 4.775 -0.415 RESID 289 (I): C 175.550 175.550 174.848 0.702 RESID 289 (I): CA 60.320 60.320 60.564 -0.244 RESID 289 (I): CB 38.140 38.140 39.874 -1.734 RESID 289 (I): H 8.550 8.550 8.229 0.321 RESID 290 (S): N 121.440 121.440 120.426 1.014 RESID 290 (S): HA 4.760 4.760 4.844 -0.084 RESID 290 (S): C 174.610 174.610 174.750 -0.140 RESID 290 (S): CA 57.140 57.140 56.725 0.415 RESID 290 (S): CB 64.890 64.890 66.479 -1.589 RESID 290 (S): H 8.730 8.730 8.726 0.004 RESID 291 (E): N 126.070 126.070 123.606 2.464 RESID 291 (E): HA 3.790 3.790 3.917 -0.127 RESID 291 (E): C 176.830 176.830 176.451 0.379 RESID 291 (E): CA 57.190 57.190 57.016 0.174 RESID 291 (E): CB 26.810 26.810 27.544 -0.734 RESID 291 (E): H 9.370 9.370 9.073 0.297 RESID 292 (G): N 128.350 128.350 104.273 24.077 RESID 292 (G): CA 45.340 45.340 44.828 0.512 RESID 292 (G): H 8.380 8.380 8.148 0.232 RESID 293 (E): N 119.970 119.970 120.785 -0.815 RESID 293 (E): HA 4.580 4.580 4.665 -0.085 RESID 293 (E): C 173.900 173.900 175.125 -1.225 RESID 293 (E): CA 53.980 53.980 54.652 -0.672 RESID 293 (E): CB 33.360 33.360 32.630 0.730 RESID 293 (E): H 7.670 7.670 8.314 -0.644 RESID 294 (I): N 122.950 122.950 121.858 1.092 RESID 294 (I): HA 3.830 3.830 4.415 -0.585 RESID 294 (I): C 174.750 174.750 176.165 -1.415 RESID 294 (I): CA 61.490 61.490 60.877 0.613 RESID 294 (I): CB 37.700 37.700 38.720 -1.020 RESID 294 (I): H 8.330 8.330 8.430 -0.100 RESID 295 (K): N 127.810 127.810 126.338 1.472 RESID 295 (K): HA 4.090 4.090 4.474 -0.384 RESID 295 (K): C 173.440 173.440 174.020 -0.580 RESID 295 (K): CA 52.560 52.560 53.308 -0.748 RESID 295 (K): CB 34.220 34.220 34.693 -0.473 RESID 295 (K): H 8.050 8.050 8.050 -0.000 RESID 296 (Y): N 116.060 116.060 120.232 -4.172 RESID 296 (Y): HA 4.570 4.570 4.695 -0.125 RESID 296 (Y): C 175.320 175.320 175.194 0.126 RESID 296 (Y): CA 56.590 56.590 56.926 -0.336 RESID 296 (Y): CB 41.950 41.950 41.268 0.682 RESID 296 (Y): H 7.500 7.500 7.992 -0.492 RESID 297 (F): N 117.800 117.800 120.038 -2.238 RESID 297 (F): HA 4.600 4.600 4.862 -0.262 RESID 297 (F): C 175.140 175.140 174.999 0.141 RESID 297 (F): CA 57.200 57.200 56.980 0.221 RESID 297 (F): CB 41.890 41.890 41.833 0.057 RESID 297 (F): H 9.210 9.210 8.586 0.624 RESID 298 (I): N 120.690 120.690 120.982 -0.292 RESID 298 (I): HA 4.230 4.230 4.172 0.058 RESID 298 (I): C 174.580 174.580 175.694 -1.114 RESID 298 (I): CA 62.530 62.530 63.151 -0.621 RESID 298 (I): CB 38.650 38.650 39.111 -0.461 RESID 298 (I): H 8.070 8.070 8.393 -0.323 RESID 299 (D): N 114.350 114.350 118.784 -4.434 RESID 299 (D): HA 4.580 4.580 5.039 -0.459 RESID 299 (D): C 175.880 175.880 176.913 -1.033 RESID 299 (D): CA 52.640 52.640 52.483 0.156 RESID 299 (D): CB 42.550 42.550 43.437 -0.887 RESID 299 (D): H 7.600 7.600 7.862 -0.262 RESID 300 (K): N 118.010 118.010 122.510 -4.500 RESID 300 (K): HA 3.800 3.800 3.949 -0.149 RESID 300 (K): C 178.380 178.380 178.382 -0.002 RESID 300 (K): CA 60.200 60.200 60.201 -0.001 RESID 300 (K): CB 32.770 32.770 32.082 0.688 RESID 300 (K): H 8.440 8.440 8.717 -0.277 RESID 301 (Q): N 121.140 121.140 117.598 3.542 RESID 301 (Q): HA 3.750 3.750 4.061 -0.311 RESID 301 (Q): C 177.530 177.530 178.465 -0.935 RESID 301 (Q): CA 59.010 59.010 58.670 0.340 RESID 301 (Q): CB 27.190 27.190 27.999 -0.809 RESID 301 (Q): H 8.310 8.310 8.847 -0.537 RESID 302 (M): N 118.760 118.760 118.179 0.581 RESID 302 (M): HA 4.360 4.360 4.275 0.085 RESID 302 (M): C 179.810 179.810 178.916 0.894 RESID 302 (M): CA 59.070 59.070 59.108 -0.038 RESID 302 (M): CB 33.320 33.320 32.612 0.708 RESID 302 (M): H 8.570 8.570 7.822 0.748 RESID 303 (L): N 120.450 120.450 120.138 0.312 RESID 303 (L): HA 4.020 4.020 3.386 0.634 RESID 303 (L): CA 57.170 57.170 57.986 -0.816 RESID 303 (L): CB 41.060 41.060 41.411 -0.351 RESID 303 (L): H 7.450 7.450 7.566 -0.116 RESID 304 (R): N 121.480 121.480 119.704 1.776 RESID 304 (R): HA 3.770 3.770 3.897 -0.127 RESID 304 (R): C 178.660 178.660 178.106 0.554 RESID 304 (R): CA 60.550 60.550 59.924 0.626 RESID 304 (R): CB 30.120 30.120 29.960 0.160 RESID 304 (R): H 8.800 8.800 7.775 1.025 RESID 305 (D): N 118.130 118.130 119.224 -1.094 RESID 305 (D): HA 4.280 4.280 4.428 -0.148 RESID 305 (D): C 178.250 178.250 179.080 -0.830 RESID 305 (D): CA 57.360 57.360 57.489 -0.128 RESID 305 (D): CB 40.250 40.250 40.437 -0.187 RESID 305 (D): H 8.250 8.250 7.906 0.344 RESID 306 (F): N 121.250 121.250 121.784 -0.534 RESID 306 (F): HA 4.330 4.330 4.341 -0.011 RESID 306 (F): CA 60.980 60.980 61.250 -0.270 RESID 306 (F): CB 41.100 41.100 39.715 1.385 RESID 306 (F): H 7.680 7.680 8.076 -0.396 RESID 307 (V): N 110.960 110.960 116.684 -5.724 RESID 307 (V): HA 3.750 3.750 3.540 0.210 RESID 307 (V): C 176.940 176.940 178.061 -1.121 RESID 307 (V): CA 63.940 63.940 65.978 -2.038 RESID 307 (V): CB 31.170 31.170 30.491 0.679 RESID 307 (V): H 8.370 8.370 8.223 0.147 RESID 308 (T): N 114.140 114.140 112.689 1.451 RESID 308 (T): HA 3.670 3.670 4.050 -0.380 RESID 308 (T): C 175.240 175.240 175.955 -0.715 RESID 308 (T): CA 66.450 66.450 64.877 1.573 RESID 308 (T): CB 69.140 69.140 68.641 0.499 RESID 308 (T): H 7.520 7.520 7.912 -0.392 RESID 309 (T): N 106.190 106.190 110.564 -4.374 RESID 309 (T): HA 4.380 4.380 4.407 -0.027 RESID 309 (T): CA 60.830 60.830 61.434 -0.605 RESID 309 (T): CB 68.580 68.580 69.741 -1.161 RESID 309 (T): H 6.740 6.740 7.593 -0.853 RESID 310 (R): N 123.090 123.090 122.206 0.884 RESID 310 (R): HA 4.730 4.730 4.774 -0.044 RESID 310 (R): C 173.670 173.670 174.159 -0.489 RESID 310 (R): CA 53.070 53.070 53.666 -0.596 RESID 310 (R): CB 31.480 31.480 31.301 0.179 RESID 310 (R): H 7.290 7.290 7.955 -0.665 RESID 311 (P): HA 4.010 4.010 4.186 -0.176 RESID 311 (P): CA 65.900 65.900 65.744 0.156 RESID 311 (P): CB 32.260 32.260 31.783 0.477 RESID 312 (A): HA 3.950 3.950 4.096 -0.146 RESID 312 (A): CA 55.080 55.080 54.962 0.118 RESID 312 (A): CB 17.890 17.890 18.346 -0.456 RESID 313 (L): N 119.020 119.020 119.715 -0.695 RESID 313 (L): HA 3.960 3.960 4.033 -0.073 RESID 313 (L): C 178.170 178.170 178.271 -0.101 RESID 313 (L): CA 56.670 56.670 57.591 -0.921 RESID 313 (L): CB 42.860 42.860 41.900 0.960 RESID 313 (L): H 7.290 7.290 7.914 -0.624 RESID 314 (K): N 120.940 120.940 120.022 0.918 RESID 314 (K): HA 3.350 3.350 3.809 -0.459 RESID 314 (K): C 177.990 177.990 178.484 -0.494 RESID 314 (K): CA 60.450 60.450 60.229 0.221 RESID 314 (K): CB 31.270 31.270 32.218 -0.948 RESID 314 (K): H 8.420 8.420 7.599 0.821 RESID 315 (E): N 115.500 115.500 119.154 -3.654 RESID 315 (E): HA 3.880 3.880 4.001 -0.121 RESID 315 (E): C 178.490 178.490 179.065 -0.575 RESID 315 (E): CA 58.770 58.770 59.157 -0.387 RESID 315 (E): CB 29.200 29.200 29.667 -0.467 RESID 315 (E): H 7.770 7.770 7.726 0.044 RESID 316 (L): N 116.930 116.930 119.606 -2.676 RESID 316 (L): HA 4.060 4.060 4.016 0.044 RESID 316 (L): C 179.160 179.160 178.714 0.446 RESID 316 (L): CA 56.930 56.930 57.746 -0.816 RESID 316 (L): CB 43.100 43.100 42.285 0.815 RESID 316 (L): H 7.140 7.140 7.519 -0.379 RESID 317 (L): N 113.750 113.750 115.954 -2.204 RESID 317 (L): HA 4.330 4.330 4.214 0.116 RESID 317 (L): C 176.930 176.930 177.967 -1.037 RESID 317 (L): CA 54.360 54.360 55.354 -0.994 RESID 317 (L): CB 43.060 43.060 41.528 1.532 RESID 317 (L): H 7.600 7.600 7.820 -0.220 RESID 318 (K): N 119.880 119.880 121.304 -1.424 RESID 318 (K): HA 3.790 3.790 3.764 0.026 RESID 318 (K): C 177.570 177.570 178.187 -0.617 RESID 318 (K): CA 60.640 60.640 60.515 0.125 RESID 318 (K): CB 31.770 31.770 32.264 -0.494 RESID 318 (K): H 7.750 7.750 8.149 -0.399 RESID 319 (E): N 118.990 118.990 117.140 1.850 RESID 319 (E): HA 4.110 4.110 4.080 0.030 RESID 319 (E): C 179.240 179.240 178.367 0.873 RESID 319 (E): CA 58.860 58.860 58.699 0.161 RESID 319 (E): CB 28.880 28.880 28.744 0.136 RESID 319 (E): H 8.110 8.110 8.512 -0.402 RESID 320 (A): N 122.960 122.960 121.714 1.246 RESID 320 (A): HA 4.080 4.080 4.137 -0.057 RESID 320 (A): C 178.910 178.910 179.228 -0.318 RESID 320 (A): CA 53.900 53.900 54.566 -0.666 RESID 320 (A): CB 18.470 18.470 18.744 -0.274 RESID 320 (A): H 8.080 8.080 7.408 0.672 RESID 321 (L): N 115.230 115.230 115.843 -0.613 RESID 321 (L): HA 4.220 4.220 4.087 0.133 RESID 321 (L): C 175.960 175.960 176.817 -0.857 RESID 321 (L): CA 54.110 54.110 55.408 -1.298 RESID 321 (L): CB 42.890 42.890 42.306 0.584 RESID 321 (L): H 7.950 7.950 7.833 0.117 RESID 322 (N): N 118.980 118.980 116.162 2.818 RESID 322 (N): HA 4.450 4.450 4.322 0.128 RESID 322 (N): CA 53.940 53.940 53.990 -0.050 RESID 322 (N): CB 37.720 37.720 37.577 0.143 RESID 322 (N): H 7.790 7.790 7.707 0.083 RESID 323 (M): CA 56.300 56.300 58.277 -1.977 RESID 323 (M): CB 32.660 32.660 32.843 -0.183 RESID 324 (E): N 120.680 120.680 118.116 2.564 RESID 324 (E): HA 4.110 4.110 4.203 -0.093 RESID 324 (E): CA 56.550 56.550 57.533 -0.983 RESID 324 (E): CB 29.550 29.550 30.150 -0.600 RESID 324 (E): H 8.420 8.420 8.111 0.309 RESID 325 (R): CA 55.770 55.770 55.370 0.400 RESID 325 (R): CB 30.930 30.930 31.399 -0.469 RESID 326 (N): N 124.770 124.770 121.403 3.367 RESID 326 (N): CA 54.590 54.590 54.576 0.014 RESID 326 (N): H 7.990 7.990 8.812 -0.822 RESID 327 (N): HA 4.580 4.580 4.870 -0.290 RESID 327 (N): CA 53.390 53.390 53.157 0.233 RESID 327 (N): CB 38.720 38.720 37.651 1.069 RESID 328 (R): N 125.770 125.770 119.550 6.220 RESID 328 (R): HA 4.010 4.010 3.918 0.092 RESID 328 (R): CA 57.290 57.290 58.091 -0.801 RESID 328 (R): CB 31.260 31.260 30.357 0.903 RESID 328 (R): H 7.780 7.780 7.663 0.117 N HA C CA CB H RESID 157 (N): ----- -0.812 1.243 1.388 -1.006 ----- RESID 158 (L): -2.175 -0.192 ----- 0.615 -2.429 -0.266 RESID 159 (R): ----- 0.580 -0.254 -0.899 1.583 ----- RESID 160 (L): -4.656 0.263 2.098 -1.178 -1.597 0.946 RESID 161 (I): 1.458 -0.291 0.255 0.958 0.583 0.723 RESID 162 (G): 1.999 ----- 0.822 -0.228 ----- 0.249 RESID 163 (V): 4.268 -0.506 ----- 1.108 -1.571 0.885 RESID 164 (P): ----- -0.315 ----- 0.846 0.091 ----- RESID 165 (E): 2.262 -0.061 -0.527 -0.257 -0.498 0.201 RESID 166 (S): -1.078 -0.154 ----- -0.155 -0.366 -0.153 RESID 167 (D): ----- -0.250 ----- -0.682 -0.471 ----- RESID 168 (V): -1.111 -0.224 -0.274 0.036 0.132 0.281 RESID 169 (E): 3.601 -0.222 -1.313 0.004 0.945 0.222 RESID 170 (N): -1.263 0.045 ----- -0.885 -0.590 -0.782 RESID 171 (G): ----- ----- ----- 0.039 ----- ----- RESID 172 (T): 0.576 -0.026 -0.939 -1.661 0.170 -0.329 RESID 173 (K): -0.376 -0.102 0.445 -1.113 0.154 0.464 RESID 174 (L): 1.495 -0.071 -0.777 0.111 0.639 0.141 RESID 175 (E): 1.129 -0.216 -0.318 0.526 -0.336 0.454 RESID 176 (N): 0.423 -0.086 -0.602 -0.527 -0.568 0.047 RESID 177 (T): 1.698 -0.039 -0.816 0.204 -0.672 0.222 RESID 178 (L): -0.198 -0.100 ----- -0.667 -1.203 0.044 RESID 179 (Q): -0.342 0.046 0.298 -0.457 -1.345 0.080 RESID 180 (D): 0.829 -0.060 0.548 -0.316 -0.797 0.459 RESID 181 (I): 0.680 -0.258 0.925 0.364 0.172 0.487 RESID 182 (I): 2.842 -0.062 -1.028 0.582 0.046 0.756 RESID 183 (Q): 0.303 -0.323 -0.990 0.142 -0.419 0.704 RESID 184 (E): -2.003 -0.205 -1.031 -0.524 0.051 0.079 RESID 185 (N): -2.296 -0.229 -1.503 1.198 0.946 -0.527 RESID 186 (F): -2.007 0.444 ----- -1.494 0.923 0.461 RESID 187 (P): ----- -0.112 ----- -0.663 -0.581 ----- RESID 188 (N): ----- -0.000 ----- -1.179 -0.424 ----- RESID 189 (L): 0.578 0.109 -0.543 -1.108 -0.047 0.095 RESID 190 (A): -1.177 0.032 -0.829 -1.211 0.285 -0.011 RESID 191 (R): -1.999 -0.003 -1.862 -1.046 0.237 -0.278 RESID 192 (Q): -0.726 -0.016 -1.484 -0.371 0.345 0.029 RESID 193 (A): -0.526 0.151 ----- -0.231 2.193 0.011 RESID 194 (N): ----- -0.171 ----- 0.264 -0.281 ----- RESID 195 (V): -1.362 -0.430 -0.309 0.742 -0.653 0.668 RESID 196 (Q): -4.003 -0.283 1.152 0.544 -0.690 -0.393 RESID 197 (I): -1.171 -0.298 -0.995 0.101 0.411 0.049 RESID 198 (Q): 1.154 -0.209 -0.317 -0.063 0.194 0.423 RESID 199 (E): -1.211 -0.180 -0.784 -0.813 0.746 -0.044 RESID 200 (I): -0.850 0.190 -1.562 -0.476 0.032 -0.242 RESID 201 (Q): -2.377 -0.237 1.472 0.368 -0.309 -0.139 RESID 202 (R): -1.113 0.156 0.025 -0.159 -0.562 0.295 RESID 203 (T): -3.939 -0.321 ----- -1.832 -0.060 -0.436 RESID 204 (P): ----- 0.192 ----- 0.350 1.517 ----- RESID 205 (Q): ----- -0.108 ----- -1.359 0.166 ----- RESID 206 (R): 0.534 -0.121 ----- -0.356 1.347 -0.849 RESID 207 (Y): ----- -0.329 ----- -0.123 -0.352 ----- RESID 210 (R): ----- ----- ----- 1.506 -0.312 ----- RESID 211 (R): ----- ----- ----- -0.702 0.598 ----- RESID 212 (A): ----- -0.198 ----- 1.399 0.431 ----- RESID 213 (T): -3.252 0.114 ----- -1.622 0.448 -0.058 RESID 214 (P): ----- -0.068 ----- -0.348 0.180 ----- RESID 215 (R): 1.644 -0.244 2.172 1.085 -0.471 0.628 RESID 216 (H): 5.074 -0.065 ----- 0.033 -0.102 1.052 RESID 217 (I): -1.162 0.008 ----- -1.178 1.584 -0.103 RESID 218 (I): -2.192 0.051 0.111 0.579 0.659 0.448 RESID 219 (V): -1.929 0.122 -1.323 -1.250 1.213 0.182 RESID 220 (R): -0.305 -0.231 0.584 -0.253 0.843 0.144 RESID 221 (F): 2.083 0.085 -1.165 0.131 0.201 0.796 RESID 222 (T): -2.007 -0.242 -0.180 0.217 -0.652 -0.197 RESID 223 (K): -3.119 0.085 ----- -0.924 0.282 -0.135 RESID 224 (V): ----- 0.171 ----- -1.018 -0.146 ----- RESID 225 (E): -0.098 0.117 -0.253 -0.690 -0.494 0.591 RESID 226 (M): -0.480 -0.101 -0.865 -1.442 -0.921 0.083 RESID 227 (K): 0.289 0.022 -0.954 -0.066 -0.820 -0.568 RESID 228 (E): -2.337 -0.113 0.809 -0.532 -0.552 -0.097 RESID 229 (K): -0.541 -0.100 0.914 0.178 0.382 0.301 RESID 230 (M): -0.449 -0.237 -1.104 -0.230 -0.726 0.275 RESID 231 (L): -0.459 -0.020 0.346 -0.259 0.054 0.109 RESID 232 (R): 0.931 -0.047 -0.398 -0.263 -0.080 0.264 RESID 233 (A): -0.079 -0.093 1.248 -0.244 -1.006 -0.109 RESID 234 (A): -0.954 -0.323 0.823 0.215 0.578 0.394 RESID 235 (R): 1.104 -0.012 0.385 -0.238 -0.674 0.149 RESID 236 (E): -0.082 -0.186 -0.715 -0.272 -0.229 0.288 RESID 237 (K): 0.930 0.091 0.260 0.035 0.304 -0.094 RESID 238 (G): 0.580 ----- -0.718 0.686 ----- -0.250 RESID 239 (R): 1.247 -0.195 0.008 0.269 -1.081 -0.371 RESID 240 (V): -0.340 -0.604 0.275 -0.082 -1.377 -0.086 RESID 241 (T): -0.975 0.041 0.454 -0.432 0.923 0.508 RESID 242 (L): -5.426 -0.043 ----- 0.087 0.164 -0.060 RESID 243 (K): ----- -0.144 ----- -1.215 -2.044 2.431 RESID 244 (G): 25.979 ----- -1.259 0.034 ----- 0.762 RESID 245 (K): 0.920 -0.079 ----- -0.264 -0.996 0.015 RESID 246 (P): ----- 0.051 ----- 0.744 0.314 ----- RESID 247 (I): 1.375 -0.031 -0.083 0.394 -0.095 0.247 RESID 248 (R): -2.708 -0.121 -0.259 -0.005 0.003 0.135 RESID 249 (L): -1.724 -0.062 -0.909 0.071 -0.548 0.034 RESID 250 (T): -0.585 -0.150 -0.180 -1.422 -0.743 0.239 RESID 251 (V): 2.123 -0.002 0.124 0.543 -1.157 0.087 RESID 252 (D): ----- -0.156 ----- 0.814 1.032 ----- RESID 254 (S): ----- -0.224 ----- 0.529 -1.208 ----- RESID 255 (A): ----- -0.248 ----- 0.895 -0.804 ----- RESID 256 (E): -0.007 0.071 0.388 0.405 -0.467 0.852 RESID 257 (T): 2.471 -0.062 -0.548 -0.663 -0.620 0.409 RESID 258 (L): 1.719 -0.131 ----- 0.148 0.007 0.693 RESID 259 (Q): 0.485 -0.006 -0.473 -0.104 -0.562 0.275 RESID 260 (A): -0.133 -0.039 0.438 -0.260 -0.097 -0.189 RESID 261 (R): -0.909 -0.263 0.507 1.060 -0.459 0.381 RESID 262 (R): 3.385 -0.172 0.576 0.415 -0.284 0.186 RESID 263 (E): -1.462 -0.106 -1.110 -0.663 0.294 0.023 RESID 264 (W): -5.367 0.285 -0.736 -1.139 3.012 -0.715 RESID 265 (G): -1.291 ----- -0.577 1.063 ----- -0.147 RESID 266 (P): ----- 0.043 ----- -0.207 0.706 ----- RESID 267 (I): 0.104 -0.301 -1.599 0.069 0.859 -0.121 RESID 268 (F): 0.184 -0.544 -0.616 -0.234 0.638 0.700 RESID 269 (N): -2.561 -0.157 0.049 -0.113 -0.220 0.433 RESID 270 (I): -0.016 0.046 -0.626 -0.563 0.991 -0.526 RESID 271 (L): -2.447 0.168 0.232 -0.965 0.089 -0.018 RESID 272 (K): 0.517 -0.040 1.384 -1.290 0.080 0.949 RESID 273 (E): 1.774 -0.116 -1.159 -0.187 -0.327 0.006 RESID 274 (K): -1.389 -0.103 -0.966 -1.539 -1.331 -0.261 RESID 275 (N): -3.725 0.246 0.235 0.417 0.200 -0.514 RESID 276 (F): -1.171 -0.139 -2.054 1.181 -1.204 -0.021 RESID 277 (Q): -2.102 -0.166 -1.502 0.633 -0.275 0.120 RESID 278 (P): ----- 0.666 ----- -0.921 1.210 ----- RESID 279 (R): -3.800 -0.444 -0.355 0.330 -0.239 -0.007 RESID 280 (I): 2.269 -0.127 -0.355 -0.078 -1.012 0.155 RESID 281 (S): 2.625 -0.124 -0.488 0.134 -0.572 0.694 RESID 282 (Y): -3.571 0.030 ----- -1.026 0.172 -0.275 RESID 283 (P): ----- 0.243 ----- 0.454 0.595 ----- RESID 284 (A): 7.795 -0.183 -0.266 -0.149 -0.092 0.394 RESID 285 (K): 2.214 0.362 0.494 0.292 -0.522 0.873 RESID 286 (L): 1.558 0.095 0.281 0.109 -1.875 -0.046 RESID 287 (S): -0.081 0.537 0.797 -0.427 1.745 0.642 RESID 288 (F): -5.073 -0.635 -1.225 0.473 -2.967 0.060 RESID 289 (I): -1.613 -0.415 0.702 -0.244 -1.734 0.321 RESID 290 (S): 1.014 -0.084 -0.140 0.415 -1.589 0.004 RESID 291 (E): 2.464 -0.127 0.379 0.174 -0.734 0.297 RESID 292 (G): 24.077 ----- ----- 0.512 ----- 0.232 RESID 293 (E): -0.815 -0.085 -1.225 -0.672 0.730 -0.644 RESID 294 (I): 1.092 -0.585 -1.415 0.613 -1.020 -0.100 RESID 295 (K): 1.472 -0.384 -0.580 -0.748 -0.473 -0.000 RESID 296 (Y): -4.172 -0.125 0.126 -0.336 0.682 -0.492 RESID 297 (F): -2.238 -0.262 0.141 0.221 0.057 0.624 RESID 298 (I): -0.292 0.058 -1.114 -0.621 -0.461 -0.323 RESID 299 (D): -4.434 -0.459 -1.033 0.156 -0.887 -0.262 RESID 300 (K): -4.500 -0.149 -0.002 -0.001 0.688 -0.277 RESID 301 (Q): 3.542 -0.311 -0.935 0.340 -0.809 -0.537 RESID 302 (M): 0.581 0.085 0.894 -0.038 0.708 0.748 RESID 303 (L): 0.312 0.634 ----- -0.816 -0.351 -0.116 RESID 304 (R): 1.776 -0.127 0.554 0.626 0.160 1.025 RESID 305 (D): -1.094 -0.148 -0.830 -0.128 -0.187 0.344 RESID 306 (F): -0.534 -0.011 ----- -0.270 1.385 -0.396 RESID 307 (V): -5.724 0.210 -1.121 -2.038 0.679 0.147 RESID 308 (T): 1.451 -0.380 -0.715 1.573 0.499 -0.392 RESID 309 (T): -4.374 -0.027 ----- -0.605 -1.161 -0.853 RESID 310 (R): 0.884 -0.044 -0.489 -0.596 0.179 -0.665 RESID 311 (P): ----- -0.176 ----- 0.156 0.477 ----- RESID 312 (A): ----- -0.146 ----- 0.118 -0.456 ----- RESID 313 (L): -0.695 -0.073 -0.101 -0.921 0.960 -0.624 RESID 314 (K): 0.918 -0.459 -0.494 0.221 -0.948 0.821 RESID 315 (E): -3.654 -0.121 -0.575 -0.387 -0.467 0.044 RESID 316 (L): -2.676 0.044 0.446 -0.816 0.815 -0.379 RESID 317 (L): -2.204 0.116 -1.037 -0.994 1.532 -0.220 RESID 318 (K): -1.424 0.026 -0.617 0.125 -0.494 -0.399 RESID 319 (E): 1.850 0.030 0.873 0.161 0.136 -0.402 RESID 320 (A): 1.246 -0.057 -0.318 -0.666 -0.274 0.672 RESID 321 (L): -0.613 0.133 -0.857 -1.298 0.584 0.117 RESID 322 (N): 2.818 0.128 ----- -0.050 0.143 0.083 RESID 323 (M): ----- ----- ----- -1.977 -0.183 ----- RESID 324 (E): 2.564 -0.093 ----- -0.983 -0.600 0.309 RESID 325 (R): ----- ----- ----- 0.400 -0.469 ----- RESID 326 (N): 3.367 ----- ----- 0.014 ----- -0.822 RESID 327 (N): ----- -0.290 ----- 0.233 1.069 ----- RESID 328 (R): 6.220 0.092 ----- -0.801 0.903 0.117 DATA CS_STAT_INFO N RMS: 3.788 ppm Count: 140 Average Difference: -0.068 +/- 3.801 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 172 Average Difference: 0.068 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 117 Average Difference: 0.260 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 170 Average Difference: 0.171 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 162 Average Difference: 0.089 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 141 Average Difference: -0.114 +/- 0.470 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.361 -0.091 RESID 157 (N): HA 5.120 5.120 5.916 -0.796 RESID 157 (N): C 175.250 175.250 173.637 1.613 RESID 157 (N): CA 52.680 52.680 51.431 1.249 RESID 157 (N): CB 40.270 40.270 41.203 -0.933 RESID 158 (L): N 120.760 120.760 121.754 -0.994 RESID 158 (L): HA 4.630 4.630 4.804 -0.174 RESID 158 (L): CA 54.780 54.780 54.046 0.734 RESID 158 (L): CB 44.390 44.390 46.649 -2.259 RESID 158 (L): H 8.760 8.760 9.003 -0.243 RESID 159 (R): HA 5.330 5.330 4.786 0.544 RESID 159 (R): C 174.330 174.330 174.539 -0.209 RESID 159 (R): CA 54.020 54.020 54.913 -0.893 RESID 159 (R): CB 33.450 33.450 32.053 1.397 RESID 160 (L): N 122.550 122.550 127.218 -4.668 RESID 160 (L): HA 5.050 5.050 4.796 0.254 RESID 160 (L): C 176.470 176.470 174.353 2.117 RESID 160 (L): CA 52.990 52.990 54.171 -1.181 RESID 160 (L): CB 43.380 43.380 45.120 -1.740 RESID 160 (L): H 9.360 9.360 8.396 0.964 RESID 161 (I): N 127.980 127.980 126.387 1.593 RESID 161 (I): HA 3.920 3.920 4.196 -0.276 RESID 161 (I): C 175.320 175.320 175.070 0.250 RESID 161 (I): CA 61.620 61.620 60.645 0.975 RESID 161 (I): CB 40.410 40.410 39.811 0.599 RESID 161 (I): H 9.240 9.240 8.455 0.785 RESID 162 (G): N 115.560 115.560 113.685 1.875 RESID 162 (G): C 174.730 174.730 173.970 0.760 RESID 162 (G): CA 44.590 44.590 44.878 -0.288 RESID 162 (G): H 8.920 8.920 8.654 0.266 RESID 163 (V): N 125.950 125.950 121.787 4.163 RESID 163 (V): HA 3.840 3.840 4.386 -0.546 RESID 163 (V): CA 60.420 60.420 59.618 0.802 RESID 163 (V): CB 30.810 30.810 32.188 -1.377 RESID 163 (V): H 8.840 8.840 8.083 0.757 RESID 164 (P): HA 4.050 4.050 4.420 -0.370 RESID 164 (P): CA 63.600 63.600 62.719 0.880 RESID 164 (P): CB 32.150 32.150 32.038 0.112 RESID 165 (E): N 123.600 123.600 121.329 2.271 RESID 165 (E): HA 4.270 4.270 4.304 -0.034 RESID 165 (E): C 176.190 176.190 176.782 -0.592 RESID 165 (E): CA 56.420 56.420 56.842 -0.422 RESID 165 (E): CB 29.980 29.980 30.419 -0.439 RESID 165 (E): H 8.650 8.650 8.457 0.193 RESID 166 (S): N 117.060 117.060 117.378 -0.318 RESID 166 (S): HA 4.520 4.520 4.687 -0.167 RESID 166 (S): CA 57.080 57.080 57.310 -0.230 RESID 166 (S): CB 64.540 64.540 64.885 -0.345 RESID 166 (S): H 8.570 8.570 8.671 -0.101 RESID 167 (D): HA 4.240 4.240 4.447 -0.207 RESID 167 (D): CA 55.900 55.900 56.695 -0.795 RESID 167 (D): CB 40.350 40.350 40.770 -0.420 RESID 168 (V): N 114.670 114.670 115.126 -0.456 RESID 168 (V): HA 4.110 4.110 4.266 -0.156 RESID 168 (V): C 175.330 175.330 175.683 -0.353 RESID 168 (V): CA 60.990 60.990 61.227 -0.237 RESID 168 (V): CB 31.920 31.920 31.863 0.056 RESID 168 (V): H 7.670 7.670 7.378 0.292 RESID 169 (E): N 124.450 124.450 120.823 3.627 RESID 169 (E): HA 3.900 3.900 4.126 -0.226 RESID 169 (E): C 174.200 174.200 175.505 -1.305 RESID 169 (E): CA 57.700 57.700 57.684 0.016 RESID 169 (E): CB 31.530 31.530 30.587 0.943 RESID 169 (E): H 7.900 7.900 7.670 0.230 RESID 170 (N): N 121.180 121.180 123.047 -1.867 RESID 170 (N): HA 4.810 4.810 4.826 -0.016 RESID 170 (N): CA 51.390 51.390 52.035 -0.645 RESID 170 (N): CB 39.120 39.120 40.258 -1.138 RESID 170 (N): H 7.230 7.230 8.021 -0.791 RESID 171 (G): CA 47.640 47.640 47.417 0.223 RESID 172 (T): N 117.710 117.710 117.281 0.429 RESID 172 (T): HA 3.940 3.940 3.977 -0.037 RESID 172 (T): C 175.870 175.870 177.019 -1.149 RESID 172 (T): CA 65.440 65.440 66.398 -0.958 RESID 172 (T): CB 68.690 68.690 68.275 0.415 RESID 172 (T): H 7.810 7.810 8.201 -0.391 RESID 173 (K): N 122.140 122.140 121.999 0.141 RESID 173 (K): HA 4.090 4.090 4.063 0.027 RESID 173 (K): C 179.550 179.550 179.121 0.429 RESID 173 (K): CA 58.490 58.490 59.429 -0.939 RESID 173 (K): CB 32.340 32.340 32.057 0.283 RESID 173 (K): H 8.060 8.060 7.534 0.526 RESID 174 (L): N 121.140 121.140 119.634 1.506 RESID 174 (L): HA 3.880 3.880 3.953 -0.073 RESID 174 (L): C 178.410 178.410 179.187 -0.777 RESID 174 (L): CA 58.160 58.160 58.021 0.139 RESID 174 (L): CB 42.330 42.330 41.701 0.629 RESID 174 (L): H 8.220 8.220 8.084 0.136 RESID 175 (E): N 119.870 119.870 118.790 1.080 RESID 175 (E): HA 3.640 3.640 3.866 -0.226 RESID 175 (E): C 178.860 178.860 179.255 -0.395 RESID 175 (E): CA 60.410 60.410 59.664 0.746 RESID 175 (E): CB 28.870 28.870 29.255 -0.385 RESID 175 (E): H 8.440 8.440 7.950 0.490 RESID 176 (N): N 118.290 118.290 117.875 0.415 RESID 176 (N): HA 4.330 4.330 4.503 -0.173 RESID 176 (N): C 177.110 177.110 177.935 -0.825 RESID 176 (N): CA 55.810 55.810 56.017 -0.207 RESID 176 (N): CB 37.860 37.860 37.965 -0.105 RESID 176 (N): H 8.100 8.100 8.038 0.062 RESID 177 (T): N 119.380 119.380 118.017 1.363 RESID 177 (T): HA 3.880 3.880 4.113 -0.233 RESID 177 (T): C 175.580 175.580 176.636 -1.056 RESID 177 (T): CA 66.790 66.790 66.539 0.251 RESID 177 (T): CB 67.950 67.950 68.566 -0.616 RESID 177 (T): H 8.260 8.260 8.096 0.164 RESID 178 (L): N 121.970 121.970 122.183 -0.213 RESID 178 (L): HA 3.900 3.900 4.006 -0.106 RESID 178 (L): CA 57.640 57.640 58.292 -0.652 RESID 178 (L): CB 40.560 40.560 41.753 -1.193 RESID 178 (L): H 7.850 7.850 7.798 0.052 RESID 179 (Q): N 118.290 118.290 118.626 -0.336 RESID 179 (Q): HA 3.950 3.950 3.917 0.033 RESID 179 (Q): C 178.520 178.520 178.225 0.295 RESID 179 (Q): CA 58.960 58.960 59.371 -0.411 RESID 179 (Q): CB 27.090 27.090 28.413 -1.323 RESID 179 (Q): H 7.930 7.930 7.853 0.077 RESID 180 (D): N 121.570 121.570 120.113 1.457 RESID 180 (D): HA 4.300 4.300 4.401 -0.101 RESID 180 (D): C 179.320 179.320 178.911 0.409 RESID 180 (D): CA 57.470 57.470 57.341 0.129 RESID 180 (D): CB 39.560 39.560 40.484 -0.924 RESID 180 (D): H 8.450 8.450 7.971 0.479 RESID 181 (I): N 121.280 121.280 120.532 0.748 RESID 181 (I): HA 3.340 3.340 3.614 -0.274 RESID 181 (I): C 179.000 179.000 178.161 0.839 RESID 181 (I): CA 65.760 65.760 65.314 0.446 RESID 181 (I): CB 38.060 38.060 37.849 0.211 RESID 181 (I): H 8.150 8.150 7.679 0.471 RESID 182 (I): N 122.660 122.660 119.842 2.818 RESID 182 (I): HA 3.630 3.630 3.719 -0.089 RESID 182 (I): C 177.360 177.360 178.380 -1.020 RESID 182 (I): CA 66.280 66.280 65.712 0.568 RESID 182 (I): CB 37.650 37.650 37.615 0.035 RESID 182 (I): H 8.330 8.330 7.595 0.735 RESID 183 (Q): N 118.280 118.280 117.996 0.284 RESID 183 (Q): HA 3.700 3.700 4.020 -0.320 RESID 183 (Q): C 177.200 177.200 178.253 -1.053 RESID 183 (Q): CA 58.800 58.800 58.684 0.115 RESID 183 (Q): CB 28.150 28.150 28.559 -0.409 RESID 183 (Q): H 8.500 8.500 7.812 0.688 RESID 184 (E): N 116.240 116.240 118.296 -2.056 RESID 184 (E): HA 3.870 3.870 4.056 -0.186 RESID 184 (E): C 176.710 176.710 177.650 -0.940 RESID 184 (E): CA 58.080 58.080 58.706 -0.626 RESID 184 (E): CB 29.910 29.910 29.910 0.000 RESID 184 (E): H 8.040 8.040 7.901 0.139 RESID 185 (N): N 111.370 111.370 112.530 -1.160 RESID 185 (N): HA 4.450 4.450 4.687 -0.237 RESID 185 (N): C 173.760 173.760 174.870 -1.110 RESID 185 (N): CA 54.800 54.800 53.588 1.212 RESID 185 (N): CB 41.800 41.800 40.840 0.960 RESID 185 (N): H 7.110 7.110 7.572 -0.462 RESID 186 (F): N 117.200 117.200 119.967 -2.767 RESID 186 (F): HA 5.490 5.490 5.048 0.442 RESID 186 (F): CA 52.530 52.530 53.800 -1.270 RESID 186 (F): CB 38.990 38.990 38.014 0.977 RESID 186 (F): H 8.490 8.490 8.216 0.274 RESID 187 (P): HA 4.140 4.140 4.222 -0.082 RESID 187 (P): CA 65.140 65.140 65.836 -0.696 RESID 187 (P): CB 31.470 31.470 31.928 -0.458 RESID 188 (N): HA 4.430 4.430 4.468 -0.038 RESID 188 (N): CA 55.450 55.450 56.201 -0.751 RESID 188 (N): CB 37.420 37.420 38.002 -0.583 RESID 189 (L): N 121.260 121.260 120.321 0.939 RESID 189 (L): HA 4.060 4.060 4.006 0.054 RESID 189 (L): C 178.180 178.180 178.508 -0.328 RESID 189 (L): CA 56.850 56.850 57.492 -0.642 RESID 189 (L): CB 41.830 41.830 41.858 -0.028 RESID 189 (L): H 7.710 7.710 7.609 0.101 RESID 190 (A): N 120.060 120.060 121.323 -1.263 RESID 190 (A): HA 4.060 4.060 4.031 0.029 RESID 190 (A): C 178.270 178.270 179.017 -0.747 RESID 190 (A): CA 53.730 53.730 54.929 -1.199 RESID 190 (A): CB 18.650 18.650 18.380 0.270 RESID 190 (A): H 7.790 7.790 7.844 -0.054 RESID 191 (R): N 115.850 115.850 117.796 -1.946 RESID 191 (R): HA 4.110 4.110 4.113 -0.003 RESID 191 (R): C 177.200 177.200 179.061 -1.861 RESID 191 (R): CA 57.280 57.280 58.337 -1.057 RESID 191 (R): CB 30.360 30.360 30.137 0.223 RESID 191 (R): H 7.490 7.490 7.760 -0.270 RESID 192 (Q): N 117.100 117.100 117.857 -0.757 RESID 192 (Q): HA 4.110 4.110 4.121 -0.011 RESID 192 (Q): C 175.680 175.680 177.178 -1.498 RESID 192 (Q): CA 56.530 56.530 56.989 -0.459 RESID 192 (Q): CB 29.280 29.280 28.977 0.303 RESID 192 (Q): H 7.740 7.740 7.700 0.040 RESID 193 (A): N 120.830 120.830 119.502 1.328 RESID 193 (A): HA 4.160 4.160 4.017 0.143 RESID 193 (A): CA 52.540 52.540 52.915 -0.375 RESID 193 (A): CB 19.200 19.200 17.213 1.986 RESID 193 (A): H 7.920 7.920 7.939 -0.019 RESID 194 (N): HA 4.560 4.560 4.796 -0.236 RESID 194 (N): CA 53.010 53.010 52.932 0.078 RESID 194 (N): CB 38.280 38.280 39.279 -1.000 RESID 195 (V): N 119.820 119.820 121.675 -1.855 RESID 195 (V): HA 3.890 3.890 4.271 -0.381 RESID 195 (V): C 174.930 174.930 175.738 -0.808 RESID 195 (V): CA 62.620 62.620 61.717 0.903 RESID 195 (V): CB 31.960 31.960 31.610 0.350 RESID 195 (V): H 8.180 8.180 7.702 0.478 RESID 196 (Q): N 124.940 124.940 128.049 -3.109 RESID 196 (Q): HA 4.470 4.470 4.678 -0.208 RESID 196 (Q): C 175.260 175.260 174.883 0.377 RESID 196 (Q): CA 55.150 55.150 54.556 0.594 RESID 196 (Q): CB 30.410 30.410 30.212 0.198 RESID 196 (Q): H 8.130 8.130 8.374 -0.244 RESID 197 (I): N 125.340 125.340 125.004 0.336 RESID 197 (I): HA 3.940 3.940 4.107 -0.167 RESID 197 (I): C 175.050 175.050 175.765 -0.715 RESID 197 (I): CA 61.150 61.150 61.136 0.014 RESID 197 (I): CB 39.650 39.650 38.834 0.816 RESID 197 (I): H 8.900 8.900 8.816 0.084 RESID 198 (Q): N 126.980 126.980 125.921 1.059 RESID 198 (Q): HA 4.180 4.180 4.398 -0.218 RESID 198 (Q): C 175.360 175.360 175.645 -0.285 RESID 198 (Q): CA 56.700 56.700 56.729 -0.029 RESID 198 (Q): CB 30.360 30.360 30.261 0.099 RESID 198 (Q): H 9.020 9.020 8.583 0.437 RESID 199 (E): N 116.650 116.650 117.994 -1.344 RESID 199 (E): HA 4.420 4.420 4.599 -0.179 RESID 199 (E): C 172.930 172.930 173.695 -0.765 RESID 199 (E): CA 55.470 55.470 56.283 -0.813 RESID 199 (E): CB 33.650 33.650 32.899 0.751 RESID 199 (E): H 7.570 7.570 7.610 -0.040 RESID 200 (I): N 122.690 122.690 124.338 -1.648 RESID 200 (I): HA 5.050 5.050 4.899 0.151 RESID 200 (I): C 172.540 172.540 174.201 -1.661 RESID 200 (I): CA 59.770 59.770 60.361 -0.591 RESID 200 (I): CB 40.760 40.760 40.602 0.158 RESID 200 (I): H 8.460 8.460 8.667 -0.207 RESID 201 (Q): N 120.700 120.700 124.100 -3.400 RESID 201 (Q): HA 4.550 4.550 4.734 -0.184 RESID 201 (Q): C 174.830 174.830 173.634 1.196 RESID 201 (Q): CA 54.680 54.680 53.818 0.862 RESID 201 (Q): CB 32.480 32.480 33.565 -1.085 RESID 201 (Q): H 8.240 8.240 8.380 -0.140 RESID 202 (R): N 121.290 121.290 121.678 -0.388 RESID 202 (R): HA 4.890 4.890 4.760 0.130 RESID 202 (R): C 175.650 175.650 175.710 -0.060 RESID 202 (R): CA 55.380 55.380 55.433 -0.053 RESID 202 (R): CB 30.700 30.700 31.881 -1.181 RESID 202 (R): H 8.790 8.790 8.655 0.135 RESID 203 (T): N 115.260 115.260 119.424 -4.164 RESID 203 (T): HA 4.560 4.560 4.939 -0.379 RESID 203 (T): CA 56.920 56.920 58.801 -1.881 RESID 203 (T): CB 71.090 71.090 71.230 -0.140 RESID 203 (T): H 8.110 8.110 8.552 -0.442 RESID 204 (P): HA 4.820 4.820 4.744 0.076 RESID 204 (P): CA 62.930 62.930 62.694 0.236 RESID 204 (P): CB 34.070 34.070 32.387 1.683 RESID 205 (Q): HA 3.870 3.870 3.981 -0.111 RESID 205 (Q): CA 58.040 58.040 59.218 -1.178 RESID 205 (Q): CB 28.940 28.940 28.147 0.793 RESID 206 (R): N 117.790 117.790 118.063 -0.273 RESID 206 (R): HA 4.310 4.310 4.254 0.056 RESID 206 (R): CA 55.110 55.110 55.943 -0.833 RESID 206 (R): CB 31.260 31.260 30.086 1.174 RESID 206 (R): H 7.640 7.640 8.554 -0.914 RESID 207 (Y): HA 4.290 4.290 4.590 -0.300 RESID 207 (Y): CA 57.400 57.400 57.913 -0.513 RESID 207 (Y): CB 38.950 38.950 38.844 0.106 RESID 210 (R): CA 58.800 58.800 57.119 1.681 RESID 210 (R): CB 29.770 29.770 30.982 -1.212 RESID 211 (R): CA 55.850 55.850 55.105 0.745 RESID 211 (R): CB 30.960 30.960 32.218 -1.258 RESID 212 (A): HA 4.180 4.180 4.213 -0.033 RESID 212 (A): CA 53.280 53.280 53.047 0.233 RESID 212 (A): CB 19.420 19.420 18.653 0.767 RESID 213 (T): N 110.780 110.780 113.445 -2.665 RESID 213 (T): HA 4.590 4.590 4.449 0.141 RESID 213 (T): CA 58.410 58.410 60.342 -1.932 RESID 213 (T): CB 69.580 69.580 68.761 0.819 RESID 213 (T): H 7.390 7.390 7.589 -0.199 RESID 214 (P): HA 4.430 4.430 4.582 -0.152 RESID 214 (P): CA 62.370 62.370 62.378 -0.008 RESID 214 (P): CB 32.860 32.860 32.534 0.326 RESID 215 (R): N 123.370 123.370 122.240 1.130 RESID 215 (R): HA 4.070 4.070 4.218 -0.148 RESID 215 (R): C 178.150 178.150 176.008 2.142 RESID 215 (R): CA 56.830 56.830 56.659 0.171 RESID 215 (R): CB 31.130 31.130 31.086 0.044 RESID 215 (R): H 9.080 9.080 8.538 0.542 RESID 216 (H): N 122.770 122.770 117.276 5.494 RESID 216 (H): HA 4.680 4.680 4.738 -0.058 RESID 216 (H): CA 55.150 55.150 55.139 0.011 RESID 216 (H): CB 32.350 32.350 32.569 -0.219 RESID 216 (H): H 8.970 8.970 7.840 1.130 RESID 217 (I): N 119.380 119.380 120.599 -1.219 RESID 217 (I): HA 4.560 4.560 4.559 0.001 RESID 217 (I): CA 59.680 59.680 60.904 -1.224 RESID 217 (I): CB 41.330 41.330 39.640 1.690 RESID 217 (I): H 8.240 8.240 8.291 -0.051 RESID 218 (I): N 124.610 124.610 127.101 -2.491 RESID 218 (I): HA 4.890 4.890 4.873 0.017 RESID 218 (I): C 175.090 175.090 174.969 0.121 RESID 218 (I): CA 58.820 58.820 58.232 0.588 RESID 218 (I): CB 39.100 39.100 38.487 0.613 RESID 218 (I): H 8.990 8.990 8.575 0.415 RESID 219 (V): N 125.660 125.660 127.653 -1.993 RESID 219 (V): HA 4.370 4.370 4.420 -0.050 RESID 219 (V): C 173.230 173.230 174.641 -1.411 RESID 219 (V): CA 60.060 60.060 61.248 -1.188 RESID 219 (V): CB 34.560 34.560 33.470 1.090 RESID 219 (V): H 8.790 8.790 8.723 0.067 RESID 220 (R): N 126.240 126.240 126.454 -0.214 RESID 220 (R): HA 4.670 4.670 4.896 -0.226 RESID 220 (R): C 175.790 175.790 175.227 0.563 RESID 220 (R): CA 54.390 54.390 54.698 -0.308 RESID 220 (R): CB 32.380 32.380 31.521 0.859 RESID 220 (R): H 8.640 8.640 8.541 0.099 RESID 221 (F): N 126.560 126.560 124.053 2.507 RESID 221 (F): HA 4.790 4.790 4.708 0.082 RESID 221 (F): C 175.590 175.590 176.664 -1.074 RESID 221 (F): CA 58.290 58.290 58.280 0.010 RESID 221 (F): CB 40.760 40.760 40.527 0.233 RESID 221 (F): H 9.250 9.250 8.359 0.891 RESID 222 (T): N 114.780 114.780 117.157 -2.377 RESID 222 (T): HA 3.900 3.900 4.149 -0.249 RESID 222 (T): C 174.910 174.910 174.851 0.059 RESID 222 (T): CA 65.610 65.610 65.523 0.087 RESID 222 (T): CB 68.390 68.390 69.110 -0.720 RESID 222 (T): H 8.290 8.290 8.578 -0.288 RESID 223 (K): N 118.710 118.710 121.671 -2.961 RESID 223 (K): HA 4.740 4.740 4.673 0.067 RESID 223 (K): CA 54.130 54.130 54.900 -0.770 RESID 223 (K): CB 33.910 33.910 33.998 -0.088 RESID 223 (K): H 7.900 7.900 8.062 -0.162 RESID 224 (V): HA 3.800 3.800 3.646 0.154 RESID 224 (V): CA 65.400 65.400 66.090 -0.690 RESID 224 (V): CB 31.490 31.490 31.220 0.270 RESID 225 (E): N 120.080 120.080 120.001 0.079 RESID 225 (E): HA 4.060 4.060 3.973 0.087 RESID 225 (E): C 178.150 178.150 179.154 -1.004 RESID 225 (E): CA 58.950 58.950 59.450 -0.500 RESID 225 (E): CB 28.640 28.640 29.096 -0.456 RESID 225 (E): H 9.190 9.190 8.559 0.631 RESID 226 (M): N 118.130 118.130 119.368 -1.238 RESID 226 (M): HA 3.900 3.900 3.999 -0.099 RESID 226 (M): C 176.870 176.870 177.533 -0.663 RESID 226 (M): CA 57.190 57.190 58.600 -1.410 RESID 226 (M): CB 31.280 31.280 32.354 -1.074 RESID 226 (M): H 7.470 7.470 7.355 0.115 RESID 227 (K): N 119.370 119.370 119.084 0.286 RESID 227 (K): HA 3.390 3.390 3.426 -0.036 RESID 227 (K): C 177.370 177.370 178.344 -0.974 RESID 227 (K): CA 59.480 59.480 59.540 -0.060 RESID 227 (K): CB 31.260 31.260 32.093 -0.833 RESID 227 (K): H 6.980 6.980 7.492 -0.512 RESID 228 (E): N 116.640 116.640 119.492 -2.852 RESID 228 (E): HA 3.810 3.810 3.798 0.012 RESID 228 (E): C 179.260 179.260 178.297 0.963 RESID 228 (E): CA 58.960 58.960 59.670 -0.710 RESID 228 (E): CB 28.920 28.920 29.473 -0.553 RESID 228 (E): H 7.660 7.660 7.744 -0.084 RESID 229 (K): N 118.920 118.920 119.409 -0.489 RESID 229 (K): HA 3.740 3.740 3.887 -0.147 RESID 229 (K): C 179.450 179.450 178.639 0.811 RESID 229 (K): CA 59.730 59.730 59.196 0.534 RESID 229 (K): CB 32.560 32.560 32.203 0.358 RESID 229 (K): H 7.930 7.930 7.534 0.396 RESID 230 (M): N 119.030 119.030 119.468 -0.438 RESID 230 (M): HA 3.480 3.480 3.702 -0.222 RESID 230 (M): C 176.880 176.880 177.975 -1.095 RESID 230 (M): CA 58.520 58.520 58.725 -0.205 RESID 230 (M): CB 31.590 31.590 32.310 -0.720 RESID 230 (M): H 7.740 7.740 7.446 0.294 RESID 231 (L): N 118.880 118.880 119.352 -0.472 RESID 231 (L): HA 3.760 3.760 3.784 -0.024 RESID 231 (L): C 179.130 179.130 178.715 0.415 RESID 231 (L): CA 57.710 57.710 57.848 -0.138 RESID 231 (L): CB 41.520 41.520 41.523 -0.003 RESID 231 (L): H 7.840 7.840 7.648 0.192 RESID 232 (R): N 119.170 119.170 119.281 -0.111 RESID 232 (R): HA 3.770 3.770 3.873 -0.103 RESID 232 (R): C 178.200 178.200 178.168 0.032 RESID 232 (R): CA 59.360 59.360 58.822 0.538 RESID 232 (R): CB 29.720 29.720 29.530 0.190 RESID 232 (R): H 8.080 8.080 7.802 0.278 RESID 233 (A): N 121.390 121.390 120.658 0.732 RESID 233 (A): HA 3.890 3.890 3.972 -0.082 RESID 233 (A): C 180.430 180.430 179.455 0.975 RESID 233 (A): CA 54.560 54.560 54.830 -0.270 RESID 233 (A): CB 16.910 16.910 17.549 -0.639 RESID 233 (A): H 7.580 7.580 7.704 -0.124 RESID 234 (A): N 120.730 120.730 121.707 -0.977 RESID 234 (A): HA 3.950 3.950 4.255 -0.304 RESID 234 (A): C 179.950 179.950 179.114 0.836 RESID 234 (A): CA 55.420 55.420 55.200 0.220 RESID 234 (A): CB 18.890 18.890 18.274 0.615 RESID 234 (A): H 8.000 8.000 7.628 0.372 RESID 235 (R): N 120.080 120.080 118.727 1.353 RESID 235 (R): HA 3.970 3.970 3.989 -0.019 RESID 235 (R): C 178.900 178.900 178.577 0.323 RESID 235 (R): CA 59.090 59.090 59.277 -0.187 RESID 235 (R): CB 29.500 29.500 30.320 -0.820 RESID 235 (R): H 8.140 8.140 7.933 0.207 RESID 236 (E): N 118.410 118.410 118.218 0.192 RESID 236 (E): HA 3.910 3.910 4.139 -0.229 RESID 236 (E): C 178.010 178.010 178.791 -0.781 RESID 236 (E): CA 58.490 58.490 58.723 -0.233 RESID 236 (E): CB 29.440 29.440 29.589 -0.149 RESID 236 (E): H 8.040 8.040 7.766 0.274 RESID 237 (K): N 118.720 118.720 118.008 0.712 RESID 237 (K): HA 4.200 4.200 4.133 0.067 RESID 237 (K): C 178.260 178.260 178.171 0.089 RESID 237 (K): CA 57.780 57.780 57.280 0.500 RESID 237 (K): CB 33.480 33.480 32.947 0.533 RESID 237 (K): H 7.820 7.820 7.906 -0.086 RESID 238 (G): N 107.260 107.260 106.659 0.601 RESID 238 (G): C 172.950 172.950 173.695 -0.745 RESID 238 (G): CA 46.010 46.010 45.461 0.549 RESID 238 (G): H 8.000 8.000 8.221 -0.221 RESID 239 (R): N 121.760 121.760 120.649 1.111 RESID 239 (R): HA 4.320 4.320 4.497 -0.177 RESID 239 (R): C 173.520 173.520 173.518 0.002 RESID 239 (R): CA 55.630 55.630 55.450 0.180 RESID 239 (R): CB 31.420 31.420 32.266 -0.846 RESID 239 (R): H 7.410 7.410 7.739 -0.329 RESID 240 (V): N 126.490 126.490 126.081 0.409 RESID 240 (V): HA 4.130 4.130 4.629 -0.499 RESID 240 (V): C 175.120 175.120 174.976 0.144 RESID 240 (V): CA 60.780 60.780 60.345 0.435 RESID 240 (V): CB 33.570 33.570 34.928 -1.358 RESID 240 (V): H 8.800 8.800 8.683 0.117 RESID 241 (T): N 115.050 115.050 117.238 -2.188 RESID 241 (T): HA 5.040 5.040 4.938 0.102 RESID 241 (T): C 173.640 173.640 172.973 0.667 RESID 241 (T): CA 59.290 59.290 59.543 -0.253 RESID 241 (T): CB 72.630 72.630 71.606 1.024 RESID 241 (T): H 8.880 8.880 8.406 0.474 RESID 242 (L): N 118.610 118.610 124.118 -5.508 RESID 242 (L): HA 4.500 4.500 4.703 -0.203 RESID 242 (L): CA 53.800 53.800 53.814 -0.014 RESID 242 (L): CB 43.920 43.920 43.893 0.027 RESID 242 (L): H 8.760 8.760 8.765 -0.005 RESID 243 (K): HA 3.740 3.740 3.860 -0.120 RESID 243 (K): CA 55.990 55.990 57.506 -1.516 RESID 243 (K): CB 29.030 29.030 30.228 -1.198 RESID 243 (K): H 11.730 11.730 9.213 2.517 RESID 244 (G): N 128.890 128.890 103.327 25.563 RESID 244 (G): C 173.220 173.220 174.114 -0.894 RESID 244 (G): CA 45.100 45.100 45.372 -0.272 RESID 244 (G): H 9.020 9.020 8.400 0.620 RESID 245 (K): N 123.000 123.000 121.900 1.100 RESID 245 (K): HA 4.700 4.700 4.819 -0.119 RESID 245 (K): CA 52.710 52.710 52.903 -0.193 RESID 245 (K): CB 32.510 32.510 32.892 -0.382 RESID 245 (K): H 7.670 7.670 7.583 0.087 RESID 246 (P): HA 4.540 4.540 4.477 0.063 RESID 246 (P): CA 63.570 63.570 62.830 0.740 RESID 246 (P): CB 32.180 32.180 32.154 0.026 RESID 247 (I): N 119.200 119.200 118.108 1.092 RESID 247 (I): HA 4.580 4.580 4.584 -0.004 RESID 247 (I): C 173.710 173.710 174.120 -0.410 RESID 247 (I): CA 59.500 59.500 59.183 0.317 RESID 247 (I): CB 41.630 41.630 41.407 0.223 RESID 247 (I): H 8.420 8.420 8.296 0.124 RESID 248 (R): N 117.120 117.120 118.784 -1.664 RESID 248 (R): HA 4.690 4.690 4.788 -0.098 RESID 248 (R): C 173.680 173.680 174.280 -0.600 RESID 248 (R): CA 54.840 54.840 54.976 -0.136 RESID 248 (R): CB 34.000 34.000 33.980 0.020 RESID 248 (R): H 8.410 8.410 8.180 0.230 RESID 249 (L): N 125.160 125.160 124.047 1.113 RESID 249 (L): HA 5.240 5.240 5.341 -0.101 RESID 249 (L): C 175.560 175.560 176.714 -1.154 RESID 249 (L): CA 53.990 53.990 53.997 -0.007 RESID 249 (L): CB 44.060 44.060 44.739 -0.679 RESID 249 (L): H 8.660 8.660 8.590 0.070 RESID 250 (T): N 116.470 116.470 117.173 -0.703 RESID 250 (T): HA 4.580 4.580 4.727 -0.147 RESID 250 (T): C 171.980 171.980 172.197 -0.217 RESID 250 (T): CA 59.370 59.370 61.279 -1.909 RESID 250 (T): CB 70.790 70.790 71.182 -0.392 RESID 250 (T): H 8.860 8.860 8.524 0.336 RESID 251 (V): N 117.290 117.290 114.525 2.765 RESID 251 (V): HA 4.550 4.550 4.570 -0.020 RESID 251 (V): C 174.770 174.770 174.693 0.077 RESID 251 (V): CA 60.910 60.910 60.058 0.852 RESID 251 (V): CB 33.870 33.870 35.376 -1.506 RESID 251 (V): H 8.070 8.070 7.986 0.084 RESID 252 (D): HA 4.300 4.300 4.480 -0.180 RESID 252 (D): CA 55.800 55.800 54.596 1.204 RESID 252 (D): CB 42.700 42.700 42.405 0.295 RESID 254 (S): HA 4.280 4.280 4.525 -0.245 RESID 254 (S): CA 57.590 57.590 56.894 0.696 RESID 254 (S): CB 63.810 63.810 65.010 -1.200 RESID 255 (A): HA 4.000 4.000 4.057 -0.057 RESID 255 (A): CA 55.220 55.220 54.518 0.702 RESID 255 (A): CB 18.000 18.000 18.648 -0.647 RESID 256 (E): N 118.420 118.420 118.209 0.211 RESID 256 (E): HA 3.960 3.960 3.920 0.040 RESID 256 (E): C 179.050 179.050 178.966 0.084 RESID 256 (E): CA 59.690 59.690 59.424 0.266 RESID 256 (E): CB 28.920 28.920 29.256 -0.336 RESID 256 (E): H 8.770 8.770 8.157 0.613 RESID 257 (T): N 119.340 119.340 116.593 2.747 RESID 257 (T): HA 3.900 3.900 3.982 -0.082 RESID 257 (T): C 175.990 175.990 176.555 -0.565 RESID 257 (T): CA 65.720 65.720 66.571 -0.851 RESID 257 (T): CB 67.970 67.970 68.555 -0.585 RESID 257 (T): H 7.980 7.980 7.896 0.084 RESID 258 (L): N 122.650 122.650 121.358 1.292 RESID 258 (L): HA 3.790 3.790 3.890 -0.100 RESID 258 (L): CA 58.310 58.310 57.998 0.312 RESID 258 (L): CB 41.480 41.480 41.262 0.218 RESID 258 (L): H 8.270 8.270 7.498 0.772 RESID 259 (Q): N 119.290 119.290 118.773 0.517 RESID 259 (Q): HA 3.920 3.920 3.886 0.034 RESID 259 (Q): C 177.610 177.610 178.237 -0.627 RESID 259 (Q): CA 58.590 58.590 59.027 -0.437 RESID 259 (Q): CB 27.590 27.590 28.683 -1.093 RESID 259 (Q): H 8.080 8.080 7.753 0.327 RESID 260 (A): N 122.190 122.190 122.125 0.065 RESID 260 (A): HA 3.960 3.960 3.917 0.043 RESID 260 (A): C 180.380 180.380 179.791 0.589 RESID 260 (A): CA 54.920 54.920 55.138 -0.218 RESID 260 (A): CB 18.150 18.150 18.127 0.023 RESID 260 (A): H 7.850 7.850 8.041 -0.191 RESID 261 (R): N 116.960 116.960 117.301 -0.341 RESID 261 (R): HA 3.840 3.840 4.241 -0.401 RESID 261 (R): C 179.040 179.040 178.058 0.982 RESID 261 (R): CA 60.420 60.420 59.246 1.174 RESID 261 (R): CB 29.720 29.720 30.204 -0.484 RESID 261 (R): H 8.160 8.160 7.714 0.446 RESID 262 (R): N 120.630 120.630 118.001 2.629 RESID 262 (R): HA 3.950 3.950 4.144 -0.194 RESID 262 (R): C 179.880 179.880 178.995 0.885 RESID 262 (R): CA 59.210 59.210 58.404 0.806 RESID 262 (R): CB 29.950 29.950 30.325 -0.375 RESID 262 (R): H 7.950 7.950 7.578 0.372 RESID 263 (E): N 119.350 119.350 119.912 -0.562 RESID 263 (E): HA 3.920 3.920 4.011 -0.091 RESID 263 (E): C 178.200 178.200 179.165 -0.965 RESID 263 (E): CA 58.360 58.360 59.023 -0.663 RESID 263 (E): CB 29.510 29.510 29.105 0.405 RESID 263 (E): H 8.030 8.030 8.010 0.020 RESID 264 (W): N 115.540 115.540 120.744 -5.204 RESID 264 (W): HA 4.890 4.890 4.579 0.311 RESID 264 (W): C 177.050 177.050 177.933 -0.883 RESID 264 (W): CA 57.260 57.260 58.297 -1.037 RESID 264 (W): CB 31.870 31.870 28.841 3.029 RESID 264 (W): H 7.450 7.450 8.140 -0.690 RESID 265 (G): N 107.210 107.210 108.587 -1.377 RESID 265 (G): C 172.760 172.760 173.357 -0.597 RESID 265 (G): CA 49.140 49.140 48.025 1.115 RESID 265 (G): H 7.900 7.900 8.086 -0.186 RESID 266 (P): HA 4.260 4.260 4.222 0.038 RESID 266 (P): CA 65.730 65.730 65.871 -0.141 RESID 266 (P): CB 32.060 32.060 31.368 0.692 RESID 267 (I): N 117.340 117.340 117.367 -0.027 RESID 267 (I): HA 3.380 3.380 3.670 -0.290 RESID 267 (I): C 176.360 176.360 177.947 -1.587 RESID 267 (I): CA 65.110 65.110 65.084 0.026 RESID 267 (I): CB 38.850 38.850 37.990 0.859 RESID 267 (I): H 7.610 7.610 7.757 -0.147 RESID 268 (F): N 120.580 120.580 119.868 0.712 RESID 268 (F): HA 3.420 3.420 3.955 -0.535 RESID 268 (F): C 176.540 176.540 177.372 -0.832 RESID 268 (F): CA 62.420 62.420 62.434 -0.014 RESID 268 (F): CB 39.860 39.860 39.199 0.661 RESID 268 (F): H 8.980 8.980 8.296 0.684 RESID 269 (N): N 115.760 115.760 118.054 -2.294 RESID 269 (N): HA 4.300 4.300 4.457 -0.157 RESID 269 (N): C 177.910 177.910 177.725 0.185 RESID 269 (N): CA 56.450 56.450 56.638 -0.188 RESID 269 (N): CB 37.830 37.830 38.571 -0.740 RESID 269 (N): H 8.610 8.610 8.085 0.525 RESID 270 (I): N 121.250 121.250 120.408 0.842 RESID 270 (I): HA 3.700 3.700 3.562 0.138 RESID 270 (I): C 177.420 177.420 177.742 -0.322 RESID 270 (I): CA 64.800 64.800 65.490 -0.690 RESID 270 (I): CB 38.770 38.770 37.800 0.970 RESID 270 (I): H 7.270 7.270 7.816 -0.546 RESID 271 (L): N 116.960 116.960 119.332 -2.372 RESID 271 (L): HA 3.600 3.600 3.487 0.113 RESID 271 (L): C 178.810 178.810 178.620 0.190 RESID 271 (L): CA 57.030 57.030 57.897 -0.867 RESID 271 (L): CB 41.110 41.110 40.888 0.223 RESID 271 (L): H 7.720 7.720 7.737 -0.017 RESID 272 (K): N 120.260 120.260 119.921 0.339 RESID 272 (K): HA 3.730 3.730 3.768 -0.038 RESID 272 (K): C 180.550 180.550 179.291 1.259 RESID 272 (K): CA 58.460 58.460 59.900 -1.440 RESID 272 (K): CB 32.090 32.090 32.078 0.012 RESID 272 (K): H 8.610 8.610 7.665 0.945 RESID 273 (E): N 120.800 120.800 119.800 1.000 RESID 273 (E): HA 3.980 3.980 4.116 -0.136 RESID 273 (E): C 177.290 177.290 178.694 -1.404 RESID 273 (E): CA 58.640 58.640 59.049 -0.409 RESID 273 (E): CB 29.340 29.340 29.598 -0.258 RESID 273 (E): H 7.810 7.810 7.763 0.047 RESID 274 (K): N 114.830 114.830 116.148 -1.318 RESID 274 (K): HA 4.330 4.330 4.403 -0.073 RESID 274 (K): C 174.790 174.790 175.791 -1.001 RESID 274 (K): CA 53.880 53.880 55.873 -1.993 RESID 274 (K): CB 30.630 30.630 32.020 -1.390 RESID 274 (K): H 7.330 7.330 7.585 -0.255 RESID 275 (N): N 111.200 111.200 114.647 -3.447 RESID 275 (N): HA 4.670 4.670 4.401 0.269 RESID 275 (N): C 175.200 175.200 175.266 -0.066 RESID 275 (N): CA 54.950 54.950 54.372 0.578 RESID 275 (N): CB 36.180 36.180 36.647 -0.467 RESID 275 (N): H 7.540 7.540 8.061 -0.521 RESID 276 (F): N 114.500 114.500 115.997 -1.497 RESID 276 (F): HA 4.380 4.380 4.504 -0.124 RESID 276 (F): C 173.570 173.570 176.006 -2.436 RESID 276 (F): CA 59.210 59.210 59.254 -0.044 RESID 276 (F): CB 39.000 39.000 39.944 -0.945 RESID 276 (F): H 8.180 8.180 8.262 -0.082 RESID 277 (Q): N 112.830 112.830 114.550 -1.720 RESID 277 (Q): HA 3.840 3.840 4.002 -0.162 RESID 277 (Q): C 171.830 171.830 173.366 -1.536 RESID 277 (Q): CA 55.610 55.610 54.995 0.615 RESID 277 (Q): CB 26.720 26.720 26.846 -0.126 RESID 277 (Q): H 8.530 8.530 8.400 0.130 RESID 278 (P): HA 5.360 5.360 4.780 0.580 RESID 278 (P): CA 61.730 61.730 62.843 -1.113 RESID 278 (P): CB 33.230 33.230 32.239 0.991 RESID 279 (R): N 118.070 118.070 122.810 -4.740 RESID 279 (R): HA 4.640 4.640 5.090 -0.451 RESID 279 (R): C 174.520 174.520 174.876 -0.356 RESID 279 (R): CA 55.320 55.320 54.483 0.836 RESID 279 (R): CB 34.640 34.640 34.729 -0.089 RESID 279 (R): H 8.750 8.750 8.805 -0.055 RESID 280 (I): N 123.850 123.850 122.237 1.613 RESID 280 (I): HA 4.950 4.950 5.112 -0.162 RESID 280 (I): C 175.550 175.550 176.359 -0.809 RESID 280 (I): CA 58.940 58.940 59.010 -0.070 RESID 280 (I): CB 38.190 38.190 39.099 -0.909 RESID 280 (I): H 8.650 8.650 8.545 0.105 RESID 281 (S): N 122.920 122.920 120.897 2.023 RESID 281 (S): HA 4.720 4.720 4.876 -0.156 RESID 281 (S): C 172.570 172.570 172.695 -0.125 RESID 281 (S): CA 56.560 56.560 57.016 -0.456 RESID 281 (S): CB 65.420 65.420 66.612 -1.192 RESID 281 (S): H 9.020 9.020 8.430 0.590 RESID 282 (Y): N 122.550 122.550 124.896 -2.346 RESID 282 (Y): HA 4.400 4.400 4.292 0.108 RESID 282 (Y): CA 56.580 56.580 57.981 -1.401 RESID 282 (Y): CB 38.910 38.910 38.893 0.017 RESID 282 (Y): H 8.570 8.570 8.813 -0.243 RESID 283 (P): HA 3.340 3.340 3.081 0.259 RESID 283 (P): CA 64.280 64.280 64.025 0.255 RESID 283 (P): CB 32.320 32.320 31.953 0.367 RESID 284 (A): N 124.960 124.960 116.322 8.638 RESID 284 (A): HA 4.180 4.180 4.408 -0.228 RESID 284 (A): C 175.250 175.250 175.604 -0.354 RESID 284 (A): CA 51.420 51.420 51.496 -0.076 RESID 284 (A): CB 19.180 19.180 19.128 0.052 RESID 284 (A): H 8.100 8.100 7.761 0.339 RESID 285 (K): N 121.790 121.790 119.734 2.056 RESID 285 (K): HA 4.690 4.690 4.384 0.306 RESID 285 (K): C 175.310 175.310 174.849 0.461 RESID 285 (K): CA 55.780 55.780 55.810 -0.030 RESID 285 (K): CB 34.010 34.010 34.332 -0.322 RESID 285 (K): H 8.730 8.730 7.868 0.862 RESID 286 (L): N 126.910 126.910 126.154 0.756 RESID 286 (L): HA 4.580 4.580 4.483 0.097 RESID 286 (L): C 174.700 174.700 174.510 0.190 RESID 286 (L): CA 53.480 53.480 53.492 -0.012 RESID 286 (L): CB 42.570 42.570 44.195 -1.625 RESID 286 (L): H 8.050 8.050 8.070 -0.020 RESID 287 (S): N 120.460 120.460 120.549 -0.089 RESID 287 (S): HA 5.560 5.560 5.148 0.412 RESID 287 (S): C 173.680 173.680 172.890 0.790 RESID 287 (S): CA 55.410 55.410 56.349 -0.939 RESID 287 (S): CB 67.210 67.210 65.755 1.454 RESID 287 (S): H 9.060 9.060 8.496 0.564 RESID 288 (F): N 111.780 111.780 116.616 -4.836 RESID 288 (F): HA 4.530 4.530 5.135 -0.605 RESID 288 (F): C 171.680 171.680 172.959 -1.279 RESID 288 (F): CA 56.800 56.800 56.311 0.489 RESID 288 (F): CB 38.220 38.220 40.947 -2.727 RESID 288 (F): H 7.750 7.750 7.767 -0.017 RESID 289 (I): N 119.320 119.320 120.706 -1.386 RESID 289 (I): HA 4.360 4.360 4.644 -0.284 RESID 289 (I): C 175.550 175.550 175.272 0.278 RESID 289 (I): CA 60.320 60.320 60.936 -0.616 RESID 289 (I): CB 38.140 38.140 39.041 -0.901 RESID 289 (I): H 8.550 8.550 8.151 0.399 RESID 290 (S): N 121.440 121.440 121.296 0.144 RESID 290 (S): HA 4.760 4.760 4.815 -0.055 RESID 290 (S): C 174.610 174.610 174.326 0.284 RESID 290 (S): CA 57.140 57.140 57.242 -0.102 RESID 290 (S): CB 64.890 64.890 65.974 -1.084 RESID 290 (S): H 8.730 8.730 8.569 0.161 RESID 291 (E): N 126.070 126.070 122.063 4.007 RESID 291 (E): HA 3.790 3.790 3.972 -0.182 RESID 291 (E): C 176.830 176.830 176.059 0.771 RESID 291 (E): CA 57.190 57.190 57.308 -0.118 RESID 291 (E): CB 26.810 26.810 28.613 -1.802 RESID 291 (E): H 9.370 9.370 9.216 0.154 RESID 292 (G): N 128.350 128.350 103.065 25.285 RESID 292 (G): CA 45.340 45.340 44.950 0.390 RESID 292 (G): H 8.380 8.380 8.059 0.321 RESID 293 (E): N 119.970 119.970 120.565 -0.595 RESID 293 (E): HA 4.580 4.580 4.684 -0.104 RESID 293 (E): C 173.900 173.900 175.295 -1.395 RESID 293 (E): CA 53.980 53.980 54.521 -0.541 RESID 293 (E): CB 33.360 33.360 32.546 0.814 RESID 293 (E): H 7.670 7.670 8.131 -0.461 RESID 294 (I): N 122.950 122.950 121.884 1.066 RESID 294 (I): HA 3.830 3.830 4.335 -0.505 RESID 294 (I): C 174.750 174.750 176.070 -1.320 RESID 294 (I): CA 61.490 61.490 61.002 0.488 RESID 294 (I): CB 37.700 37.700 38.642 -0.941 RESID 294 (I): H 8.330 8.330 8.493 -0.163 RESID 295 (K): N 127.810 127.810 126.694 1.116 RESID 295 (K): HA 4.090 4.090 4.487 -0.397 RESID 295 (K): C 173.440 173.440 173.998 -0.558 RESID 295 (K): CA 52.560 52.560 54.201 -1.641 RESID 295 (K): CB 34.220 34.220 35.220 -1.000 RESID 295 (K): H 8.050 8.050 7.939 0.111 RESID 296 (Y): N 116.060 116.060 119.586 -3.526 RESID 296 (Y): HA 4.570 4.570 4.764 -0.194 RESID 296 (Y): C 175.320 175.320 175.160 0.160 RESID 296 (Y): CA 56.590 56.590 56.536 0.054 RESID 296 (Y): CB 41.950 41.950 41.301 0.649 RESID 296 (Y): H 7.500 7.500 8.004 -0.504 RESID 297 (F): N 117.800 117.800 119.401 -1.601 RESID 297 (F): HA 4.600 4.600 4.854 -0.254 RESID 297 (F): C 175.140 175.140 175.038 0.102 RESID 297 (F): CA 57.200 57.200 56.991 0.209 RESID 297 (F): CB 41.890 41.890 41.876 0.014 RESID 297 (F): H 9.210 9.210 8.589 0.621 RESID 298 (I): N 120.690 120.690 120.960 -0.270 RESID 298 (I): HA 4.230 4.230 4.202 0.028 RESID 298 (I): C 174.580 174.580 175.809 -1.229 RESID 298 (I): CA 62.530 62.530 63.115 -0.586 RESID 298 (I): CB 38.650 38.650 39.102 -0.452 RESID 298 (I): H 8.070 8.070 8.362 -0.292 RESID 299 (D): N 114.350 114.350 119.010 -4.660 RESID 299 (D): HA 4.580 4.580 5.022 -0.442 RESID 299 (D): C 175.880 175.880 176.984 -1.104 RESID 299 (D): CA 52.640 52.640 52.515 0.125 RESID 299 (D): CB 42.550 42.550 43.469 -0.919 RESID 299 (D): H 7.600 7.600 7.890 -0.290 RESID 300 (K): N 118.010 118.010 122.735 -4.725 RESID 300 (K): HA 3.800 3.800 3.914 -0.114 RESID 300 (K): C 178.380 178.380 178.545 -0.165 RESID 300 (K): CA 60.200 60.200 60.287 -0.087 RESID 300 (K): CB 32.770 32.770 32.174 0.596 RESID 300 (K): H 8.440 8.440 8.686 -0.246 RESID 301 (Q): N 121.140 121.140 117.899 3.241 RESID 301 (Q): HA 3.750 3.750 4.024 -0.274 RESID 301 (Q): C 177.530 177.530 178.402 -0.872 RESID 301 (Q): CA 59.010 59.010 58.857 0.153 RESID 301 (Q): CB 27.190 27.190 28.303 -1.113 RESID 301 (Q): H 8.310 8.310 8.845 -0.535 RESID 302 (M): N 118.760 118.760 118.174 0.586 RESID 302 (M): HA 4.360 4.360 4.259 0.101 RESID 302 (M): C 179.810 179.810 178.776 1.034 RESID 302 (M): CA 59.070 59.070 59.055 0.015 RESID 302 (M): CB 33.320 33.320 32.726 0.594 RESID 302 (M): H 8.570 8.570 7.811 0.759 RESID 303 (L): N 120.450 120.450 120.171 0.279 RESID 303 (L): HA 4.020 4.020 3.408 0.612 RESID 303 (L): CA 57.170 57.170 58.008 -0.838 RESID 303 (L): CB 41.060 41.060 41.436 -0.376 RESID 303 (L): H 7.450 7.450 7.589 -0.139 RESID 304 (R): N 121.480 121.480 119.612 1.868 RESID 304 (R): HA 3.770 3.770 3.887 -0.117 RESID 304 (R): C 178.660 178.660 178.232 0.428 RESID 304 (R): CA 60.550 60.550 60.004 0.546 RESID 304 (R): CB 30.120 30.120 29.915 0.205 RESID 304 (R): H 8.800 8.800 7.789 1.011 RESID 305 (D): N 118.130 118.130 118.977 -0.847 RESID 305 (D): HA 4.280 4.280 4.378 -0.098 RESID 305 (D): C 178.250 178.250 178.576 -0.326 RESID 305 (D): CA 57.360 57.360 57.237 0.123 RESID 305 (D): CB 40.250 40.250 40.462 -0.213 RESID 305 (D): H 8.250 8.250 7.903 0.347 RESID 306 (F): N 121.250 121.250 120.234 1.016 RESID 306 (F): HA 4.330 4.330 4.368 -0.038 RESID 306 (F): CA 60.980 60.980 61.004 -0.024 RESID 306 (F): CB 41.100 41.100 39.809 1.291 RESID 306 (F): H 7.680 7.680 7.927 -0.247 RESID 307 (V): N 110.960 110.960 116.636 -5.676 RESID 307 (V): HA 3.750 3.750 3.561 0.189 RESID 307 (V): C 176.940 176.940 178.002 -1.062 RESID 307 (V): CA 63.940 63.940 64.904 -0.964 RESID 307 (V): CB 31.170 31.170 30.532 0.638 RESID 307 (V): H 8.370 8.370 8.142 0.228 RESID 308 (T): N 114.140 114.140 111.508 2.632 RESID 308 (T): HA 3.670 3.670 3.959 -0.289 RESID 308 (T): C 175.240 175.240 175.702 -0.462 RESID 308 (T): CA 66.450 66.450 65.435 1.015 RESID 308 (T): CB 69.140 69.140 68.507 0.633 RESID 308 (T): H 7.520 7.520 7.793 -0.273 RESID 309 (T): N 106.190 106.190 110.092 -3.902 RESID 309 (T): HA 4.380 4.380 4.473 -0.093 RESID 309 (T): CA 60.830 60.830 61.609 -0.779 RESID 309 (T): CB 68.580 68.580 69.666 -1.086 RESID 309 (T): H 6.740 6.740 7.577 -0.837 RESID 310 (R): N 123.090 123.090 121.821 1.269 RESID 310 (R): HA 4.730 4.730 4.818 -0.088 RESID 310 (R): C 173.670 173.670 174.148 -0.478 RESID 310 (R): CA 53.070 53.070 53.858 -0.788 RESID 310 (R): CB 31.480 31.480 31.111 0.369 RESID 310 (R): H 7.290 7.290 7.848 -0.558 RESID 311 (P): HA 4.010 4.010 4.159 -0.149 RESID 311 (P): CA 65.900 65.900 65.967 -0.067 RESID 311 (P): CB 32.260 32.260 31.886 0.374 RESID 312 (A): HA 3.950 3.950 4.108 -0.158 RESID 312 (A): CA 55.080 55.080 54.959 0.121 RESID 312 (A): CB 17.890 17.890 18.383 -0.493 RESID 313 (L): N 119.020 119.020 119.757 -0.737 RESID 313 (L): HA 3.960 3.960 4.026 -0.066 RESID 313 (L): C 178.170 178.170 178.286 -0.116 RESID 313 (L): CA 56.670 56.670 57.543 -0.873 RESID 313 (L): CB 42.860 42.860 41.901 0.959 RESID 313 (L): H 7.290 7.290 7.883 -0.593 RESID 314 (K): N 120.940 120.940 120.124 0.816 RESID 314 (K): HA 3.350 3.350 3.797 -0.447 RESID 314 (K): C 177.990 177.990 178.481 -0.491 RESID 314 (K): CA 60.450 60.450 60.295 0.154 RESID 314 (K): CB 31.270 31.270 32.210 -0.940 RESID 314 (K): H 8.420 8.420 7.743 0.677 RESID 315 (E): N 115.500 115.500 119.188 -3.688 RESID 315 (E): HA 3.880 3.880 4.010 -0.130 RESID 315 (E): C 178.490 178.490 179.120 -0.630 RESID 315 (E): CA 58.770 58.770 59.174 -0.404 RESID 315 (E): CB 29.200 29.200 29.658 -0.458 RESID 315 (E): H 7.770 7.770 7.696 0.074 RESID 316 (L): N 116.930 116.930 119.847 -2.917 RESID 316 (L): HA 4.060 4.060 4.041 0.019 RESID 316 (L): C 179.160 179.160 178.831 0.329 RESID 316 (L): CA 56.930 56.930 57.728 -0.798 RESID 316 (L): CB 43.100 43.100 42.321 0.779 RESID 316 (L): H 7.140 7.140 7.536 -0.396 RESID 317 (L): N 113.750 113.750 116.325 -2.575 RESID 317 (L): HA 4.330 4.330 4.175 0.155 RESID 317 (L): C 176.930 176.930 178.033 -1.103 RESID 317 (L): CA 54.360 54.360 55.592 -1.232 RESID 317 (L): CB 43.060 43.060 41.506 1.554 RESID 317 (L): H 7.600 7.600 7.835 -0.235 RESID 318 (K): N 119.880 119.880 121.042 -1.162 RESID 318 (K): HA 3.790 3.790 3.749 0.041 RESID 318 (K): C 177.570 177.570 178.056 -0.486 RESID 318 (K): CA 60.640 60.640 60.435 0.205 RESID 318 (K): CB 31.770 31.770 32.119 -0.349 RESID 318 (K): H 7.750 7.750 8.207 -0.457 RESID 319 (E): N 118.990 118.990 116.842 2.148 RESID 319 (E): HA 4.110 4.110 4.112 -0.002 RESID 319 (E): C 179.240 179.240 177.889 1.351 RESID 319 (E): CA 58.860 58.860 58.268 0.592 RESID 319 (E): CB 28.880 28.880 29.387 -0.507 RESID 319 (E): H 8.110 8.110 8.583 -0.473 RESID 320 (A): N 122.960 122.960 121.559 1.401 RESID 320 (A): HA 4.080 4.080 4.155 -0.075 RESID 320 (A): C 178.910 178.910 179.298 -0.388 RESID 320 (A): CA 53.900 53.900 54.443 -0.543 RESID 320 (A): CB 18.470 18.470 18.815 -0.345 RESID 320 (A): H 8.080 8.080 7.433 0.647 RESID 321 (L): N 115.230 115.230 115.552 -0.322 RESID 321 (L): HA 4.220 4.220 4.114 0.106 RESID 321 (L): C 175.960 175.960 176.714 -0.754 RESID 321 (L): CA 54.110 54.110 55.516 -1.406 RESID 321 (L): CB 42.890 42.890 42.397 0.493 RESID 321 (L): H 7.950 7.950 7.932 0.018 RESID 322 (N): N 118.980 118.980 116.021 2.959 RESID 322 (N): HA 4.450 4.450 4.354 0.096 RESID 322 (N): CA 53.940 53.940 53.792 0.148 RESID 322 (N): CB 37.720 37.720 37.132 0.588 RESID 322 (N): H 7.790 7.790 7.684 0.106 RESID 323 (M): CA 56.300 56.300 58.432 -2.132 RESID 323 (M): CB 32.660 32.660 32.958 -0.298 RESID 324 (E): N 120.680 120.680 115.029 5.651 RESID 324 (E): HA 4.110 4.110 4.368 -0.258 RESID 324 (E): CA 56.550 56.550 56.188 0.362 RESID 324 (E): CB 29.550 29.550 30.335 -0.785 RESID 324 (E): H 8.420 8.420 8.239 0.181 RESID 325 (R): CA 55.770 55.770 56.284 -0.514 RESID 325 (R): CB 30.930 30.930 32.227 -1.297 RESID 326 (N): N 124.770 124.770 123.404 1.366 RESID 326 (N): CA 54.590 54.590 52.573 2.017 RESID 326 (N): H 7.990 7.990 8.354 -0.364 RESID 327 (N): HA 4.580 4.580 4.908 -0.328 RESID 327 (N): CA 53.390 53.390 52.212 1.178 RESID 327 (N): CB 38.720 38.720 40.045 -1.325 RESID 328 (R): N 125.770 125.770 120.389 5.381 RESID 328 (R): HA 4.010 4.010 4.454 -0.444 RESID 328 (R): CA 57.290 57.290 55.032 2.259 RESID 328 (R): CB 31.260 31.260 31.376 -0.116 RESID 328 (R): H 7.780 7.780 8.358 -0.578 N HA C CA CB H RESID 157 (N): ----- -0.796 1.613 1.249 -0.933 ----- RESID 158 (L): -0.994 -0.174 ----- 0.734 -2.259 -0.243 RESID 159 (R): ----- 0.544 -0.209 -0.893 1.397 ----- RESID 160 (L): -4.668 0.254 2.117 -1.181 -1.740 0.964 RESID 161 (I): 1.593 -0.276 0.250 0.975 0.599 0.785 RESID 162 (G): 1.875 ----- 0.760 -0.288 ----- 0.266 RESID 163 (V): 4.163 -0.546 ----- 0.802 -1.377 0.757 RESID 164 (P): ----- -0.370 ----- 0.880 0.112 ----- RESID 165 (E): 2.271 -0.034 -0.592 -0.422 -0.439 0.193 RESID 166 (S): -0.318 -0.167 ----- -0.230 -0.345 -0.101 RESID 167 (D): ----- -0.207 ----- -0.795 -0.420 ----- RESID 168 (V): -0.456 -0.156 -0.353 -0.237 0.056 0.292 RESID 169 (E): 3.627 -0.226 -1.305 0.016 0.943 0.230 RESID 170 (N): -1.867 -0.016 ----- -0.645 -1.138 -0.791 RESID 171 (G): ----- ----- ----- 0.223 ----- ----- RESID 172 (T): 0.429 -0.037 -1.149 -0.958 0.415 -0.391 RESID 173 (K): 0.141 0.027 0.429 -0.939 0.283 0.526 RESID 174 (L): 1.506 -0.073 -0.777 0.139 0.629 0.136 RESID 175 (E): 1.080 -0.226 -0.395 0.746 -0.385 0.490 RESID 176 (N): 0.415 -0.173 -0.825 -0.207 -0.105 0.062 RESID 177 (T): 1.363 -0.233 -1.056 0.251 -0.616 0.164 RESID 178 (L): -0.213 -0.106 ----- -0.652 -1.193 0.052 RESID 179 (Q): -0.336 0.033 0.295 -0.411 -1.323 0.077 RESID 180 (D): 1.457 -0.101 0.409 0.129 -0.924 0.479 RESID 181 (I): 0.748 -0.274 0.839 0.446 0.211 0.471 RESID 182 (I): 2.818 -0.089 -1.020 0.568 0.035 0.735 RESID 183 (Q): 0.284 -0.320 -1.053 0.115 -0.409 0.688 RESID 184 (E): -2.056 -0.186 -0.940 -0.626 0.000 0.139 RESID 185 (N): -1.160 -0.237 -1.110 1.212 0.960 -0.462 RESID 186 (F): -2.767 0.442 ----- -1.270 0.977 0.274 RESID 187 (P): ----- -0.082 ----- -0.696 -0.458 ----- RESID 188 (N): ----- -0.038 ----- -0.751 -0.583 ----- RESID 189 (L): 0.939 0.054 -0.328 -0.642 -0.028 0.101 RESID 190 (A): -1.263 0.029 -0.747 -1.199 0.270 -0.054 RESID 191 (R): -1.946 -0.003 -1.861 -1.057 0.223 -0.270 RESID 192 (Q): -0.757 -0.011 -1.498 -0.459 0.303 0.040 RESID 193 (A): 1.328 0.143 ----- -0.375 1.986 -0.019 RESID 194 (N): ----- -0.236 ----- 0.078 -1.000 ----- RESID 195 (V): -1.855 -0.381 -0.808 0.903 0.350 0.478 RESID 196 (Q): -3.109 -0.208 0.377 0.594 0.198 -0.244 RESID 197 (I): 0.336 -0.167 -0.715 0.014 0.816 0.084 RESID 198 (Q): 1.059 -0.218 -0.285 -0.029 0.099 0.437 RESID 199 (E): -1.344 -0.179 -0.765 -0.813 0.751 -0.040 RESID 200 (I): -1.648 0.151 -1.661 -0.591 0.158 -0.207 RESID 201 (Q): -3.400 -0.184 1.196 0.862 -1.085 -0.140 RESID 202 (R): -0.388 0.130 -0.060 -0.053 -1.181 0.135 RESID 203 (T): -4.164 -0.379 ----- -1.881 -0.140 -0.442 RESID 204 (P): ----- 0.076 ----- 0.236 1.683 ----- RESID 205 (Q): ----- -0.111 ----- -1.178 0.793 ----- RESID 206 (R): -0.273 0.056 ----- -0.833 1.174 -0.914 RESID 207 (Y): ----- -0.300 ----- -0.513 0.106 ----- RESID 210 (R): ----- ----- ----- 1.681 -1.212 ----- RESID 211 (R): ----- ----- ----- 0.745 -1.258 ----- RESID 212 (A): ----- -0.033 ----- 0.233 0.767 ----- RESID 213 (T): -2.665 0.141 ----- -1.932 0.819 -0.199 RESID 214 (P): ----- -0.152 ----- -0.008 0.326 ----- RESID 215 (R): 1.130 -0.148 2.142 0.171 0.044 0.542 RESID 216 (H): 5.494 -0.058 ----- 0.011 -0.219 1.130 RESID 217 (I): -1.219 0.001 ----- -1.224 1.690 -0.051 RESID 218 (I): -2.491 0.017 0.121 0.588 0.613 0.415 RESID 219 (V): -1.993 -0.050 -1.411 -1.188 1.090 0.067 RESID 220 (R): -0.214 -0.226 0.563 -0.308 0.859 0.099 RESID 221 (F): 2.507 0.082 -1.074 0.010 0.233 0.891 RESID 222 (T): -2.377 -0.249 0.059 0.087 -0.720 -0.288 RESID 223 (K): -2.961 0.067 ----- -0.770 -0.088 -0.162 RESID 224 (V): ----- 0.154 ----- -0.690 0.270 ----- RESID 225 (E): 0.079 0.087 -1.004 -0.500 -0.456 0.631 RESID 226 (M): -1.238 -0.099 -0.663 -1.410 -1.074 0.115 RESID 227 (K): 0.286 -0.036 -0.974 -0.060 -0.833 -0.512 RESID 228 (E): -2.852 0.012 0.963 -0.710 -0.553 -0.084 RESID 229 (K): -0.489 -0.147 0.811 0.534 0.358 0.396 RESID 230 (M): -0.438 -0.222 -1.095 -0.205 -0.720 0.294 RESID 231 (L): -0.472 -0.024 0.415 -0.138 -0.003 0.192 RESID 232 (R): -0.111 -0.103 0.032 0.538 0.190 0.278 RESID 233 (A): 0.732 -0.082 0.975 -0.270 -0.639 -0.124 RESID 234 (A): -0.977 -0.304 0.836 0.220 0.615 0.372 RESID 235 (R): 1.353 -0.019 0.323 -0.187 -0.820 0.207 RESID 236 (E): 0.192 -0.229 -0.781 -0.233 -0.149 0.274 RESID 237 (K): 0.712 0.067 0.089 0.500 0.533 -0.086 RESID 238 (G): 0.601 ----- -0.745 0.549 ----- -0.221 RESID 239 (R): 1.111 -0.177 0.002 0.180 -0.846 -0.329 RESID 240 (V): 0.409 -0.499 0.144 0.435 -1.358 0.117 RESID 241 (T): -2.188 0.102 0.667 -0.253 1.024 0.474 RESID 242 (L): -5.508 -0.203 ----- -0.014 0.027 -0.005 RESID 243 (K): ----- -0.120 ----- -1.516 -1.198 2.517 RESID 244 (G): 25.563 ----- -0.894 -0.272 ----- 0.620 RESID 245 (K): 1.100 -0.119 ----- -0.193 -0.382 0.087 RESID 246 (P): ----- 0.063 ----- 0.740 0.026 ----- RESID 247 (I): 1.092 -0.004 -0.410 0.317 0.223 0.124 RESID 248 (R): -1.664 -0.098 -0.600 -0.136 0.020 0.230 RESID 249 (L): 1.113 -0.101 -1.154 -0.007 -0.679 0.070 RESID 250 (T): -0.703 -0.147 -0.217 -1.909 -0.392 0.336 RESID 251 (V): 2.765 -0.020 0.077 0.852 -1.506 0.084 RESID 252 (D): ----- -0.180 ----- 1.204 0.295 ----- RESID 254 (S): ----- -0.245 ----- 0.696 -1.200 ----- RESID 255 (A): ----- -0.057 ----- 0.702 -0.647 ----- RESID 256 (E): 0.211 0.040 0.084 0.266 -0.336 0.613 RESID 257 (T): 2.747 -0.082 -0.565 -0.851 -0.585 0.084 RESID 258 (L): 1.292 -0.100 ----- 0.312 0.218 0.772 RESID 259 (Q): 0.517 0.034 -0.627 -0.437 -1.093 0.327 RESID 260 (A): 0.065 0.043 0.589 -0.218 0.023 -0.191 RESID 261 (R): -0.341 -0.401 0.982 1.174 -0.484 0.446 RESID 262 (R): 2.629 -0.194 0.885 0.806 -0.375 0.372 RESID 263 (E): -0.562 -0.091 -0.965 -0.663 0.405 0.020 RESID 264 (W): -5.204 0.311 -0.883 -1.037 3.029 -0.690 RESID 265 (G): -1.377 ----- -0.597 1.115 ----- -0.186 RESID 266 (P): ----- 0.038 ----- -0.141 0.692 ----- RESID 267 (I): -0.027 -0.290 -1.587 0.026 0.859 -0.147 RESID 268 (F): 0.712 -0.535 -0.832 -0.014 0.661 0.684 RESID 269 (N): -2.294 -0.157 0.185 -0.188 -0.740 0.525 RESID 270 (I): 0.842 0.138 -0.322 -0.690 0.970 -0.546 RESID 271 (L): -2.372 0.113 0.190 -0.867 0.223 -0.017 RESID 272 (K): 0.339 -0.038 1.259 -1.440 0.012 0.945 RESID 273 (E): 1.000 -0.136 -1.404 -0.409 -0.258 0.047 RESID 274 (K): -1.318 -0.073 -1.001 -1.993 -1.390 -0.255 RESID 275 (N): -3.447 0.269 -0.066 0.578 -0.467 -0.521 RESID 276 (F): -1.497 -0.124 -2.436 -0.044 -0.945 -0.082 RESID 277 (Q): -1.720 -0.162 -1.536 0.615 -0.126 0.130 RESID 278 (P): ----- 0.580 ----- -1.113 0.991 ----- RESID 279 (R): -4.740 -0.451 -0.356 0.836 -0.089 -0.055 RESID 280 (I): 1.613 -0.162 -0.809 -0.070 -0.909 0.105 RESID 281 (S): 2.023 -0.156 -0.125 -0.456 -1.192 0.590 RESID 282 (Y): -2.346 0.108 ----- -1.401 0.017 -0.243 RESID 283 (P): ----- 0.259 ----- 0.255 0.367 ----- RESID 284 (A): 8.638 -0.228 -0.354 -0.076 0.052 0.339 RESID 285 (K): 2.056 0.306 0.461 -0.030 -0.322 0.862 RESID 286 (L): 0.756 0.097 0.190 -0.012 -1.625 -0.020 RESID 287 (S): -0.089 0.412 0.790 -0.939 1.454 0.564 RESID 288 (F): -4.836 -0.605 -1.279 0.489 -2.727 -0.017 RESID 289 (I): -1.386 -0.284 0.278 -0.616 -0.901 0.399 RESID 290 (S): 0.144 -0.055 0.284 -0.102 -1.084 0.161 RESID 291 (E): 4.007 -0.182 0.771 -0.118 -1.802 0.154 RESID 292 (G): 25.285 ----- ----- 0.390 ----- 0.321 RESID 293 (E): -0.595 -0.104 -1.395 -0.541 0.814 -0.461 RESID 294 (I): 1.066 -0.505 -1.320 0.488 -0.941 -0.163 RESID 295 (K): 1.116 -0.397 -0.558 -1.641 -1.000 0.111 RESID 296 (Y): -3.526 -0.194 0.160 0.054 0.649 -0.504 RESID 297 (F): -1.601 -0.254 0.102 0.209 0.014 0.621 RESID 298 (I): -0.270 0.028 -1.229 -0.586 -0.452 -0.292 RESID 299 (D): -4.660 -0.442 -1.104 0.125 -0.919 -0.290 RESID 300 (K): -4.725 -0.114 -0.165 -0.087 0.596 -0.246 RESID 301 (Q): 3.241 -0.274 -0.872 0.153 -1.113 -0.535 RESID 302 (M): 0.586 0.101 1.034 0.015 0.594 0.759 RESID 303 (L): 0.279 0.612 ----- -0.838 -0.376 -0.139 RESID 304 (R): 1.868 -0.117 0.428 0.546 0.205 1.011 RESID 305 (D): -0.847 -0.098 -0.326 0.123 -0.213 0.347 RESID 306 (F): 1.016 -0.038 ----- -0.024 1.291 -0.247 RESID 307 (V): -5.676 0.189 -1.062 -0.964 0.638 0.228 RESID 308 (T): 2.632 -0.289 -0.462 1.015 0.633 -0.273 RESID 309 (T): -3.902 -0.093 ----- -0.779 -1.086 -0.837 RESID 310 (R): 1.269 -0.088 -0.478 -0.788 0.369 -0.558 RESID 311 (P): ----- -0.149 ----- -0.067 0.374 ----- RESID 312 (A): ----- -0.158 ----- 0.121 -0.493 ----- RESID 313 (L): -0.737 -0.066 -0.116 -0.873 0.959 -0.593 RESID 314 (K): 0.816 -0.447 -0.491 0.154 -0.940 0.677 RESID 315 (E): -3.688 -0.130 -0.630 -0.404 -0.458 0.074 RESID 316 (L): -2.917 0.019 0.329 -0.798 0.779 -0.396 RESID 317 (L): -2.575 0.155 -1.103 -1.232 1.554 -0.235 RESID 318 (K): -1.162 0.041 -0.486 0.205 -0.349 -0.457 RESID 319 (E): 2.148 -0.002 1.351 0.592 -0.507 -0.473 RESID 320 (A): 1.401 -0.075 -0.388 -0.543 -0.345 0.647 RESID 321 (L): -0.322 0.106 -0.754 -1.406 0.493 0.018 RESID 322 (N): 2.959 0.096 ----- 0.148 0.588 0.106 RESID 323 (M): ----- ----- ----- -2.132 -0.298 ----- RESID 324 (E): 5.651 -0.258 ----- 0.362 -0.785 0.181 RESID 325 (R): ----- ----- ----- -0.514 -1.297 ----- RESID 326 (N): 1.366 ----- ----- 2.017 ----- -0.364 RESID 327 (N): ----- -0.328 ----- 1.178 -1.325 ----- RESID 328 (R): 5.381 -0.444 ----- 2.259 -0.116 -0.578 DATA CS_STAT_INFO N RMS: 3.837 ppm Count: 140 Average Difference: -0.179 +/- 3.846 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 172 Average Difference: 0.073 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 117 Average Difference: 0.277 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.781 ppm Count: 170 Average Difference: 0.144 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 162 Average Difference: 0.120 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 141 Average Difference: -0.113 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 44.506 0.764 RESID 157 (N): HA 5.120 5.120 5.947 -0.827 RESID 157 (N): C 175.250 175.250 173.998 1.252 RESID 157 (N): CA 52.680 52.680 52.820 -0.140 RESID 157 (N): CB 40.270 40.270 42.295 -2.025 RESID 158 (L): N 120.760 120.760 123.789 -3.029 RESID 158 (L): HA 4.630 4.630 4.760 -0.130 RESID 158 (L): CA 54.780 54.780 53.817 0.963 RESID 158 (L): CB 44.390 44.390 46.539 -2.149 RESID 158 (L): H 8.760 8.760 9.192 -0.432 RESID 159 (R): HA 5.330 5.330 4.738 0.592 RESID 159 (R): C 174.330 174.330 174.561 -0.231 RESID 159 (R): CA 54.020 54.020 55.086 -1.066 RESID 159 (R): CB 33.450 33.450 32.020 1.430 RESID 160 (L): N 122.550 122.550 127.361 -4.811 RESID 160 (L): HA 5.050 5.050 4.794 0.256 RESID 160 (L): C 176.470 176.470 174.339 2.131 RESID 160 (L): CA 52.990 52.990 54.225 -1.235 RESID 160 (L): CB 43.380 43.380 45.111 -1.731 RESID 160 (L): H 9.360 9.360 8.388 0.972 RESID 161 (I): N 127.980 127.980 126.402 1.578 RESID 161 (I): HA 3.920 3.920 4.177 -0.257 RESID 161 (I): C 175.320 175.320 174.995 0.325 RESID 161 (I): CA 61.620 61.620 60.649 0.971 RESID 161 (I): CB 40.410 40.410 39.901 0.509 RESID 161 (I): H 9.240 9.240 8.486 0.754 RESID 162 (G): N 115.560 115.560 113.854 1.706 RESID 162 (G): C 174.730 174.730 174.031 0.699 RESID 162 (G): CA 44.590 44.590 45.003 -0.413 RESID 162 (G): H 8.920 8.920 8.630 0.290 RESID 163 (V): N 125.950 125.950 121.991 3.959 RESID 163 (V): HA 3.840 3.840 4.400 -0.560 RESID 163 (V): CA 60.420 60.420 58.907 1.512 RESID 163 (V): CB 30.810 30.810 32.182 -1.372 RESID 163 (V): H 8.840 8.840 7.950 0.890 RESID 164 (P): HA 4.050 4.050 4.461 -0.411 RESID 164 (P): CA 63.600 63.600 63.093 0.507 RESID 164 (P): CB 32.150 32.150 32.199 -0.049 RESID 165 (E): N 123.600 123.600 121.931 1.669 RESID 165 (E): HA 4.270 4.270 4.387 -0.117 RESID 165 (E): C 176.190 176.190 176.400 -0.210 RESID 165 (E): CA 56.420 56.420 56.847 -0.427 RESID 165 (E): CB 29.980 29.980 30.671 -0.691 RESID 165 (E): H 8.650 8.650 8.634 0.016 RESID 166 (S): N 117.060 117.060 117.020 0.040 RESID 166 (S): HA 4.520 4.520 4.706 -0.186 RESID 166 (S): CA 57.080 57.080 57.794 -0.714 RESID 166 (S): CB 64.540 64.540 65.070 -0.530 RESID 166 (S): H 8.570 8.570 8.687 -0.117 RESID 167 (D): HA 4.240 4.240 4.453 -0.213 RESID 167 (D): CA 55.900 55.900 56.299 -0.399 RESID 167 (D): CB 40.350 40.350 40.773 -0.423 RESID 168 (V): N 114.670 114.670 115.877 -1.207 RESID 168 (V): HA 4.110 4.110 4.317 -0.207 RESID 168 (V): C 175.330 175.330 175.973 -0.643 RESID 168 (V): CA 60.990 60.990 61.303 -0.313 RESID 168 (V): CB 31.920 31.920 31.222 0.698 RESID 168 (V): H 7.670 7.670 7.425 0.245 RESID 169 (E): N 124.450 124.450 120.963 3.487 RESID 169 (E): HA 3.900 3.900 4.105 -0.205 RESID 169 (E): C 174.200 174.200 175.523 -1.323 RESID 169 (E): CA 57.700 57.700 57.842 -0.142 RESID 169 (E): CB 31.530 31.530 30.546 0.984 RESID 169 (E): H 7.900 7.900 7.682 0.218 RESID 170 (N): N 121.180 121.180 122.617 -1.437 RESID 170 (N): HA 4.810 4.810 4.770 0.040 RESID 170 (N): CA 51.390 51.390 52.250 -0.860 RESID 170 (N): CB 39.120 39.120 39.770 -0.650 RESID 170 (N): H 7.230 7.230 8.025 -0.795 RESID 171 (G): CA 47.640 47.640 47.407 0.233 RESID 172 (T): N 117.710 117.710 116.317 1.393 RESID 172 (T): HA 3.940 3.940 3.974 -0.034 RESID 172 (T): C 175.870 175.870 176.917 -1.047 RESID 172 (T): CA 65.440 65.440 66.179 -0.739 RESID 172 (T): CB 68.690 68.690 68.180 0.510 RESID 172 (T): H 7.810 7.810 8.208 -0.398 RESID 173 (K): N 122.140 122.140 121.970 0.170 RESID 173 (K): HA 4.090 4.090 4.067 0.023 RESID 173 (K): C 179.550 179.550 179.130 0.420 RESID 173 (K): CA 58.490 58.490 59.414 -0.924 RESID 173 (K): CB 32.340 32.340 32.049 0.291 RESID 173 (K): H 8.060 8.060 7.562 0.498 RESID 174 (L): N 121.140 121.140 119.685 1.455 RESID 174 (L): HA 3.880 3.880 3.953 -0.073 RESID 174 (L): C 178.410 178.410 179.195 -0.785 RESID 174 (L): CA 58.160 58.160 58.040 0.120 RESID 174 (L): CB 42.330 42.330 41.704 0.626 RESID 174 (L): H 8.220 8.220 8.107 0.113 RESID 175 (E): N 119.870 119.870 118.841 1.029 RESID 175 (E): HA 3.640 3.640 3.871 -0.231 RESID 175 (E): C 178.860 178.860 179.247 -0.387 RESID 175 (E): CA 60.410 60.410 59.691 0.719 RESID 175 (E): CB 28.870 28.870 29.283 -0.413 RESID 175 (E): H 8.440 8.440 7.962 0.478 RESID 176 (N): N 118.290 118.290 117.534 0.756 RESID 176 (N): HA 4.330 4.330 4.487 -0.157 RESID 176 (N): C 177.110 177.110 177.788 -0.678 RESID 176 (N): CA 55.810 55.810 55.954 -0.144 RESID 176 (N): CB 37.860 37.860 38.005 -0.145 RESID 176 (N): H 8.100 8.100 7.990 0.110 RESID 177 (T): N 119.380 119.380 118.089 1.291 RESID 177 (T): HA 3.880 3.880 4.099 -0.219 RESID 177 (T): C 175.580 175.580 176.600 -1.020 RESID 177 (T): CA 66.790 66.790 66.853 -0.063 RESID 177 (T): CB 67.950 67.950 68.694 -0.744 RESID 177 (T): H 8.260 8.260 8.134 0.126 RESID 178 (L): N 121.970 121.970 122.169 -0.199 RESID 178 (L): HA 3.900 3.900 4.013 -0.113 RESID 178 (L): CA 57.640 57.640 58.250 -0.610 RESID 178 (L): CB 40.560 40.560 41.756 -1.196 RESID 178 (L): H 7.850 7.850 7.818 0.032 RESID 179 (Q): N 118.290 118.290 118.669 -0.379 RESID 179 (Q): HA 3.950 3.950 3.918 0.032 RESID 179 (Q): C 178.520 178.520 178.229 0.291 RESID 179 (Q): CA 58.960 58.960 59.377 -0.416 RESID 179 (Q): CB 27.090 27.090 28.411 -1.321 RESID 179 (Q): H 7.930 7.930 7.847 0.083 RESID 180 (D): N 121.570 121.570 120.379 1.191 RESID 180 (D): HA 4.300 4.300 4.374 -0.074 RESID 180 (D): C 179.320 179.320 178.804 0.516 RESID 180 (D): CA 57.470 57.470 57.493 -0.023 RESID 180 (D): CB 39.560 39.560 40.434 -0.874 RESID 180 (D): H 8.450 8.450 8.021 0.429 RESID 181 (I): N 121.280 121.280 120.517 0.763 RESID 181 (I): HA 3.340 3.340 3.648 -0.308 RESID 181 (I): C 179.000 179.000 178.204 0.796 RESID 181 (I): CA 65.760 65.760 65.348 0.412 RESID 181 (I): CB 38.060 38.060 37.877 0.183 RESID 181 (I): H 8.150 8.150 7.690 0.460 RESID 182 (I): N 122.660 122.660 119.876 2.784 RESID 182 (I): HA 3.630 3.630 3.791 -0.161 RESID 182 (I): C 177.360 177.360 178.395 -1.035 RESID 182 (I): CA 66.280 66.280 65.752 0.528 RESID 182 (I): CB 37.650 37.650 37.598 0.052 RESID 182 (I): H 8.330 8.330 7.627 0.703 RESID 183 (Q): N 118.280 118.280 118.257 0.023 RESID 183 (Q): HA 3.700 3.700 4.010 -0.310 RESID 183 (Q): C 177.200 177.200 178.324 -1.124 RESID 183 (Q): CA 58.800 58.800 58.753 0.047 RESID 183 (Q): CB 28.150 28.150 28.570 -0.420 RESID 183 (Q): H 8.500 8.500 7.829 0.671 RESID 184 (E): N 116.240 116.240 118.680 -2.440 RESID 184 (E): HA 3.870 3.870 4.059 -0.189 RESID 184 (E): C 176.710 176.710 177.688 -0.978 RESID 184 (E): CA 58.080 58.080 58.846 -0.766 RESID 184 (E): CB 29.910 29.910 29.751 0.159 RESID 184 (E): H 8.040 8.040 8.096 -0.056 RESID 185 (N): N 111.370 111.370 114.270 -2.900 RESID 185 (N): HA 4.450 4.450 4.631 -0.181 RESID 185 (N): C 173.760 173.760 175.346 -1.586 RESID 185 (N): CA 54.800 54.800 53.768 1.032 RESID 185 (N): CB 41.800 41.800 40.037 1.763 RESID 185 (N): H 7.110 7.110 7.658 -0.548 RESID 186 (F): N 117.200 117.200 118.801 -1.601 RESID 186 (F): HA 5.490 5.490 5.020 0.470 RESID 186 (F): CA 52.530 52.530 54.270 -1.740 RESID 186 (F): CB 38.990 38.990 38.265 0.725 RESID 186 (F): H 8.490 8.490 8.004 0.486 RESID 187 (P): HA 4.140 4.140 4.218 -0.078 RESID 187 (P): CA 65.140 65.140 65.617 -0.477 RESID 187 (P): CB 31.470 31.470 32.061 -0.591 RESID 188 (N): HA 4.430 4.430 4.474 -0.044 RESID 188 (N): CA 55.450 55.450 56.165 -0.715 RESID 188 (N): CB 37.420 37.420 37.511 -0.091 RESID 189 (L): N 121.260 121.260 121.335 -0.075 RESID 189 (L): HA 4.060 4.060 4.273 -0.213 RESID 189 (L): C 178.180 178.180 178.962 -0.782 RESID 189 (L): CA 56.850 56.850 57.783 -0.933 RESID 189 (L): CB 41.830 41.830 41.911 -0.081 RESID 189 (L): H 7.710 7.710 7.600 0.110 RESID 190 (A): N 120.060 120.060 120.986 -0.926 RESID 190 (A): HA 4.060 4.060 4.022 0.038 RESID 190 (A): C 178.270 178.270 178.831 -0.561 RESID 190 (A): CA 53.730 53.730 54.871 -1.141 RESID 190 (A): CB 18.650 18.650 18.253 0.397 RESID 190 (A): H 7.790 7.790 7.758 0.032 RESID 191 (R): N 115.850 115.850 118.148 -2.298 RESID 191 (R): HA 4.110 4.110 4.071 0.039 RESID 191 (R): C 177.200 177.200 178.908 -1.708 RESID 191 (R): CA 57.280 57.280 58.394 -1.114 RESID 191 (R): CB 30.360 30.360 30.462 -0.102 RESID 191 (R): H 7.490 7.490 7.825 -0.335 RESID 192 (Q): N 117.100 117.100 117.873 -0.773 RESID 192 (Q): HA 4.110 4.110 4.114 -0.004 RESID 192 (Q): C 175.680 175.680 176.742 -1.062 RESID 192 (Q): CA 56.530 56.530 57.416 -0.886 RESID 192 (Q): CB 29.280 29.280 29.222 0.058 RESID 192 (Q): H 7.740 7.740 7.723 0.017 RESID 193 (A): N 120.830 120.830 119.715 1.115 RESID 193 (A): HA 4.160 4.160 3.995 0.165 RESID 193 (A): CA 52.540 52.540 52.753 -0.213 RESID 193 (A): CB 19.200 19.200 16.824 2.376 RESID 193 (A): H 7.920 7.920 7.896 0.024 RESID 194 (N): HA 4.560 4.560 4.750 -0.190 RESID 194 (N): CA 53.010 53.010 52.904 0.106 RESID 194 (N): CB 38.280 38.280 39.400 -1.120 RESID 195 (V): N 119.820 119.820 120.617 -0.797 RESID 195 (V): HA 3.890 3.890 4.231 -0.341 RESID 195 (V): C 174.930 174.930 175.296 -0.366 RESID 195 (V): CA 62.620 62.620 62.143 0.477 RESID 195 (V): CB 31.960 31.960 32.532 -0.572 RESID 195 (V): H 8.180 8.180 7.608 0.572 RESID 196 (Q): N 124.940 124.940 128.058 -3.118 RESID 196 (Q): HA 4.470 4.470 4.674 -0.204 RESID 196 (Q): C 175.260 175.260 174.835 0.425 RESID 196 (Q): CA 55.150 55.150 54.943 0.207 RESID 196 (Q): CB 30.410 30.410 30.054 0.356 RESID 196 (Q): H 8.130 8.130 8.694 -0.564 RESID 197 (I): N 125.340 125.340 127.176 -1.836 RESID 197 (I): HA 3.940 3.940 4.207 -0.267 RESID 197 (I): C 175.050 175.050 175.919 -0.869 RESID 197 (I): CA 61.150 61.150 61.143 0.007 RESID 197 (I): CB 39.650 39.650 39.343 0.307 RESID 197 (I): H 8.900 8.900 8.902 -0.002 RESID 198 (Q): N 126.980 126.980 125.371 1.609 RESID 198 (Q): HA 4.180 4.180 4.339 -0.159 RESID 198 (Q): C 175.360 175.360 176.033 -0.673 RESID 198 (Q): CA 56.700 56.700 57.142 -0.442 RESID 198 (Q): CB 30.360 30.360 30.242 0.118 RESID 198 (Q): H 9.020 9.020 8.447 0.573 RESID 199 (E): N 116.650 116.650 117.202 -0.552 RESID 199 (E): HA 4.420 4.420 4.601 -0.181 RESID 199 (E): C 172.930 172.930 174.043 -1.113 RESID 199 (E): CA 55.470 55.470 55.334 0.136 RESID 199 (E): CB 33.650 33.650 33.762 -0.112 RESID 199 (E): H 7.570 7.570 7.715 -0.145 RESID 200 (I): N 122.690 122.690 123.125 -0.435 RESID 200 (I): HA 5.050 5.050 4.836 0.214 RESID 200 (I): C 172.540 172.540 174.188 -1.648 RESID 200 (I): CA 59.770 59.770 60.303 -0.533 RESID 200 (I): CB 40.760 40.760 40.735 0.025 RESID 200 (I): H 8.460 8.460 8.573 -0.113 RESID 201 (Q): N 120.700 120.700 124.012 -3.312 RESID 201 (Q): HA 4.550 4.550 4.721 -0.171 RESID 201 (Q): C 174.830 174.830 173.335 1.495 RESID 201 (Q): CA 54.680 54.680 54.242 0.438 RESID 201 (Q): CB 32.480 32.480 32.458 0.022 RESID 201 (Q): H 8.240 8.240 8.452 -0.212 RESID 202 (R): N 121.290 121.290 121.831 -0.541 RESID 202 (R): HA 4.890 4.890 4.811 0.079 RESID 202 (R): C 175.650 175.650 175.917 -0.267 RESID 202 (R): CA 55.380 55.380 55.729 -0.349 RESID 202 (R): CB 30.700 30.700 31.403 -0.703 RESID 202 (R): H 8.790 8.790 8.679 0.111 RESID 203 (T): N 115.260 115.260 119.367 -4.107 RESID 203 (T): HA 4.560 4.560 4.942 -0.382 RESID 203 (T): CA 56.920 56.920 58.581 -1.661 RESID 203 (T): CB 71.090 71.090 71.528 -0.438 RESID 203 (T): H 8.110 8.110 8.508 -0.398 RESID 204 (P): HA 4.820 4.820 4.685 0.135 RESID 204 (P): CA 62.930 62.930 62.498 0.432 RESID 204 (P): CB 34.070 34.070 32.891 1.179 RESID 205 (Q): HA 3.870 3.870 3.944 -0.074 RESID 205 (Q): CA 58.040 58.040 59.376 -1.335 RESID 205 (Q): CB 28.940 28.940 28.838 0.102 RESID 206 (R): N 117.790 117.790 115.217 2.573 RESID 206 (R): HA 4.310 4.310 4.427 -0.117 RESID 206 (R): CA 55.110 55.110 55.073 0.037 RESID 206 (R): CB 31.260 31.260 29.581 1.679 RESID 206 (R): H 7.640 7.640 8.074 -0.434 RESID 207 (Y): HA 4.290 4.290 4.577 -0.287 RESID 207 (Y): CA 57.400 57.400 57.429 -0.029 RESID 207 (Y): CB 38.950 38.950 39.983 -1.033 RESID 210 (R): CA 58.800 58.800 57.679 1.121 RESID 210 (R): CB 29.770 29.770 30.229 -0.459 RESID 211 (R): CA 55.850 55.850 56.019 -0.169 RESID 211 (R): CB 30.960 30.960 30.884 0.076 RESID 212 (A): HA 4.180 4.180 4.205 -0.025 RESID 212 (A): CA 53.280 53.280 53.323 -0.043 RESID 212 (A): CB 19.420 19.420 18.890 0.530 RESID 213 (T): N 110.780 110.780 114.372 -3.592 RESID 213 (T): HA 4.590 4.590 4.461 0.129 RESID 213 (T): CA 58.410 58.410 60.340 -1.930 RESID 213 (T): CB 69.580 69.580 68.984 0.597 RESID 213 (T): H 7.390 7.390 7.763 -0.373 RESID 214 (P): HA 4.430 4.430 4.454 -0.024 RESID 214 (P): CA 62.370 62.370 62.633 -0.263 RESID 214 (P): CB 32.860 32.860 32.699 0.161 RESID 215 (R): N 123.370 123.370 120.912 2.458 RESID 215 (R): HA 4.070 4.070 4.186 -0.116 RESID 215 (R): C 178.150 178.150 176.753 1.397 RESID 215 (R): CA 56.830 56.830 57.087 -0.258 RESID 215 (R): CB 31.130 31.130 30.993 0.137 RESID 215 (R): H 9.080 9.080 8.266 0.814 RESID 216 (H): N 122.770 122.770 117.981 4.789 RESID 216 (H): HA 4.680 4.680 4.823 -0.143 RESID 216 (H): CA 55.150 55.150 55.111 0.039 RESID 216 (H): CB 32.350 32.350 32.844 -0.494 RESID 216 (H): H 8.970 8.970 8.002 0.968 RESID 217 (I): N 119.380 119.380 119.869 -0.489 RESID 217 (I): HA 4.560 4.560 4.531 0.029 RESID 217 (I): CA 59.680 59.680 60.894 -1.214 RESID 217 (I): CB 41.330 41.330 39.685 1.645 RESID 217 (I): H 8.240 8.240 8.291 -0.051 RESID 218 (I): N 124.610 124.610 126.794 -2.184 RESID 218 (I): HA 4.890 4.890 4.836 0.054 RESID 218 (I): C 175.090 175.090 175.017 0.073 RESID 218 (I): CA 58.820 58.820 58.490 0.330 RESID 218 (I): CB 39.100 39.100 38.455 0.645 RESID 218 (I): H 8.990 8.990 8.517 0.473 RESID 219 (V): N 125.660 125.660 126.608 -0.948 RESID 219 (V): HA 4.370 4.370 4.420 -0.050 RESID 219 (V): C 173.230 173.230 174.162 -0.932 RESID 219 (V): CA 60.060 60.060 60.750 -0.690 RESID 219 (V): CB 34.560 34.560 33.955 0.606 RESID 219 (V): H 8.790 8.790 8.519 0.271 RESID 220 (R): N 126.240 126.240 127.753 -1.513 RESID 220 (R): HA 4.670 4.670 4.991 -0.321 RESID 220 (R): C 175.790 175.790 174.505 1.285 RESID 220 (R): CA 54.390 54.390 54.602 -0.212 RESID 220 (R): CB 32.380 32.380 32.492 -0.112 RESID 220 (R): H 8.640 8.640 8.563 0.077 RESID 221 (F): N 126.560 126.560 126.291 0.269 RESID 221 (F): HA 4.790 4.790 4.720 0.070 RESID 221 (F): C 175.590 175.590 176.610 -1.020 RESID 221 (F): CA 58.290 58.290 58.153 0.137 RESID 221 (F): CB 40.760 40.760 40.757 0.003 RESID 221 (F): H 9.250 9.250 8.594 0.656 RESID 222 (T): N 114.780 114.780 116.801 -2.021 RESID 222 (T): HA 3.900 3.900 4.143 -0.243 RESID 222 (T): C 174.910 174.910 175.144 -0.234 RESID 222 (T): CA 65.610 65.610 65.414 0.196 RESID 222 (T): CB 68.390 68.390 69.050 -0.660 RESID 222 (T): H 8.290 8.290 8.542 -0.252 RESID 223 (K): N 118.710 118.710 122.089 -3.379 RESID 223 (K): HA 4.740 4.740 4.653 0.087 RESID 223 (K): CA 54.130 54.130 55.085 -0.955 RESID 223 (K): CB 33.910 33.910 33.682 0.228 RESID 223 (K): H 7.900 7.900 8.042 -0.142 RESID 224 (V): HA 3.800 3.800 3.612 0.188 RESID 224 (V): CA 65.400 65.400 65.785 -0.385 RESID 224 (V): CB 31.490 31.490 31.405 0.085 RESID 225 (E): N 120.080 120.080 119.711 0.369 RESID 225 (E): HA 4.060 4.060 3.939 0.121 RESID 225 (E): C 178.150 178.150 178.962 -0.812 RESID 225 (E): CA 58.950 58.950 59.365 -0.415 RESID 225 (E): CB 28.640 28.640 29.085 -0.445 RESID 225 (E): H 9.190 9.190 8.497 0.693 RESID 226 (M): N 118.130 118.130 119.052 -0.922 RESID 226 (M): HA 3.900 3.900 4.057 -0.157 RESID 226 (M): C 176.870 176.870 177.561 -0.691 RESID 226 (M): CA 57.190 57.190 57.683 -0.493 RESID 226 (M): CB 31.280 31.280 32.105 -0.825 RESID 226 (M): H 7.470 7.470 7.406 0.064 RESID 227 (K): N 119.370 119.370 119.121 0.249 RESID 227 (K): HA 3.390 3.390 3.263 0.127 RESID 227 (K): C 177.370 177.370 178.319 -0.949 RESID 227 (K): CA 59.480 59.480 59.577 -0.097 RESID 227 (K): CB 31.260 31.260 32.036 -0.776 RESID 227 (K): H 6.980 6.980 7.482 -0.502 RESID 228 (E): N 116.640 116.640 118.978 -2.338 RESID 228 (E): HA 3.810 3.810 3.916 -0.106 RESID 228 (E): C 179.260 179.260 178.670 0.590 RESID 228 (E): CA 58.960 58.960 59.456 -0.496 RESID 228 (E): CB 28.920 28.920 29.512 -0.593 RESID 228 (E): H 7.660 7.660 7.771 -0.111 RESID 229 (K): N 118.920 118.920 119.600 -0.680 RESID 229 (K): HA 3.740 3.740 3.910 -0.170 RESID 229 (K): C 179.450 179.450 178.597 0.853 RESID 229 (K): CA 59.730 59.730 58.724 1.006 RESID 229 (K): CB 32.560 32.560 31.910 0.650 RESID 229 (K): H 7.930 7.930 7.566 0.364 RESID 230 (M): N 119.030 119.030 119.373 -0.343 RESID 230 (M): HA 3.480 3.480 3.663 -0.183 RESID 230 (M): C 176.880 176.880 177.925 -1.045 RESID 230 (M): CA 58.520 58.520 58.916 -0.396 RESID 230 (M): CB 31.590 31.590 32.227 -0.637 RESID 230 (M): H 7.740 7.740 7.390 0.350 RESID 231 (L): N 118.880 118.880 119.330 -0.450 RESID 231 (L): HA 3.760 3.760 3.783 -0.023 RESID 231 (L): C 179.130 179.130 178.812 0.318 RESID 231 (L): CA 57.710 57.710 57.986 -0.276 RESID 231 (L): CB 41.520 41.520 41.477 0.043 RESID 231 (L): H 7.840 7.840 7.675 0.165 RESID 232 (R): N 119.170 119.170 118.435 0.735 RESID 232 (R): HA 3.770 3.770 3.859 -0.089 RESID 232 (R): C 178.200 178.200 178.395 -0.195 RESID 232 (R): CA 59.360 59.360 59.638 -0.278 RESID 232 (R): CB 29.720 29.720 29.859 -0.139 RESID 232 (R): H 8.080 8.080 7.922 0.158 RESID 233 (A): N 121.390 121.390 121.269 0.121 RESID 233 (A): HA 3.890 3.890 4.197 -0.307 RESID 233 (A): C 180.430 180.430 179.538 0.892 RESID 233 (A): CA 54.560 54.560 54.835 -0.275 RESID 233 (A): CB 16.910 16.910 17.692 -0.782 RESID 233 (A): H 7.580 7.580 7.664 -0.084 RESID 234 (A): N 120.730 120.730 121.279 -0.549 RESID 234 (A): HA 3.950 3.950 4.272 -0.322 RESID 234 (A): C 179.950 179.950 179.522 0.428 RESID 234 (A): CA 55.420 55.420 55.141 0.279 RESID 234 (A): CB 18.890 18.890 18.482 0.408 RESID 234 (A): H 8.000 8.000 7.700 0.300 RESID 235 (R): N 120.080 120.080 118.240 1.840 RESID 235 (R): HA 3.970 3.970 3.997 -0.027 RESID 235 (R): C 178.900 178.900 179.214 -0.314 RESID 235 (R): CA 59.090 59.090 58.755 0.335 RESID 235 (R): CB 29.500 29.500 29.933 -0.433 RESID 235 (R): H 8.140 8.140 7.949 0.191 RESID 236 (E): N 118.410 118.410 117.782 0.628 RESID 236 (E): HA 3.910 3.910 4.166 -0.256 RESID 236 (E): C 178.010 178.010 178.743 -0.733 RESID 236 (E): CA 58.490 58.490 58.172 0.318 RESID 236 (E): CB 29.440 29.440 29.343 0.097 RESID 236 (E): H 8.040 8.040 7.974 0.066 RESID 237 (K): N 118.720 118.720 120.009 -1.289 RESID 237 (K): HA 4.200 4.200 4.104 0.096 RESID 237 (K): C 178.260 178.260 177.906 0.354 RESID 237 (K): CA 57.780 57.780 57.174 0.606 RESID 237 (K): CB 33.480 33.480 32.860 0.620 RESID 237 (K): H 7.820 7.820 8.058 -0.238 RESID 238 (G): N 107.260 107.260 106.611 0.649 RESID 238 (G): C 172.950 172.950 173.699 -0.749 RESID 238 (G): CA 46.010 46.010 45.370 0.640 RESID 238 (G): H 8.000 8.000 8.113 -0.113 RESID 239 (R): N 121.760 121.760 120.514 1.246 RESID 239 (R): HA 4.320 4.320 4.479 -0.159 RESID 239 (R): C 173.520 173.520 173.604 -0.084 RESID 239 (R): CA 55.630 55.630 55.541 0.089 RESID 239 (R): CB 31.420 31.420 32.160 -0.740 RESID 239 (R): H 7.410 7.410 7.728 -0.318 RESID 240 (V): N 126.490 126.490 126.803 -0.313 RESID 240 (V): HA 4.130 4.130 4.570 -0.440 RESID 240 (V): C 175.120 175.120 174.676 0.444 RESID 240 (V): CA 60.780 60.780 61.464 -0.684 RESID 240 (V): CB 33.570 33.570 34.490 -0.920 RESID 240 (V): H 8.800 8.800 8.602 0.198 RESID 241 (T): N 115.050 115.050 118.700 -3.650 RESID 241 (T): HA 5.040 5.040 5.100 -0.060 RESID 241 (T): C 173.640 173.640 173.279 0.361 RESID 241 (T): CA 59.290 59.290 59.838 -0.548 RESID 241 (T): CB 72.630 72.630 71.865 0.764 RESID 241 (T): H 8.880 8.880 8.469 0.411 RESID 242 (L): N 118.610 118.610 124.234 -5.624 RESID 242 (L): HA 4.500 4.500 4.714 -0.214 RESID 242 (L): CA 53.800 53.800 53.722 0.078 RESID 242 (L): CB 43.920 43.920 43.881 0.039 RESID 242 (L): H 8.760 8.760 8.744 0.016 RESID 243 (K): HA 3.740 3.740 3.975 -0.235 RESID 243 (K): CA 55.990 55.990 57.222 -1.232 RESID 243 (K): CB 29.030 29.030 29.642 -0.612 RESID 243 (K): H 11.730 11.730 9.303 2.427 RESID 244 (G): N 128.890 128.890 102.733 26.157 RESID 244 (G): C 173.220 173.220 174.531 -1.311 RESID 244 (G): CA 45.100 45.100 45.036 0.064 RESID 244 (G): H 9.020 9.020 8.210 0.810 RESID 245 (K): N 123.000 123.000 122.024 0.976 RESID 245 (K): HA 4.700 4.700 4.776 -0.076 RESID 245 (K): CA 52.710 52.710 52.999 -0.289 RESID 245 (K): CB 32.510 32.510 33.465 -0.955 RESID 245 (K): H 7.670 7.670 7.668 0.002 RESID 246 (P): HA 4.540 4.540 4.472 0.068 RESID 246 (P): CA 63.570 63.570 62.831 0.739 RESID 246 (P): CB 32.180 32.180 31.798 0.382 RESID 247 (I): N 119.200 119.200 118.876 0.324 RESID 247 (I): HA 4.580 4.580 4.533 0.047 RESID 247 (I): C 173.710 173.710 174.630 -0.920 RESID 247 (I): CA 59.500 59.500 58.915 0.585 RESID 247 (I): CB 41.630 41.630 41.505 0.125 RESID 247 (I): H 8.420 8.420 8.162 0.258 RESID 248 (R): N 117.120 117.120 119.631 -2.511 RESID 248 (R): HA 4.690 4.690 4.782 -0.092 RESID 248 (R): C 173.680 173.680 174.312 -0.632 RESID 248 (R): CA 54.840 54.840 54.861 -0.021 RESID 248 (R): CB 34.000 34.000 33.611 0.389 RESID 248 (R): H 8.410 8.410 8.303 0.107 RESID 249 (L): N 125.160 125.160 124.433 0.727 RESID 249 (L): HA 5.240 5.240 5.351 -0.111 RESID 249 (L): C 175.560 175.560 176.808 -1.248 RESID 249 (L): CA 53.990 53.990 53.891 0.099 RESID 249 (L): CB 44.060 44.060 44.697 -0.636 RESID 249 (L): H 8.660 8.660 8.583 0.077 RESID 250 (T): N 116.470 116.470 116.646 -0.176 RESID 250 (T): HA 4.580 4.580 4.667 -0.087 RESID 250 (T): C 171.980 171.980 172.703 -0.723 RESID 250 (T): CA 59.370 59.370 60.894 -1.524 RESID 250 (T): CB 70.790 70.790 71.049 -0.259 RESID 250 (T): H 8.860 8.860 8.483 0.377 RESID 251 (V): N 117.290 117.290 115.480 1.810 RESID 251 (V): HA 4.550 4.550 4.435 0.115 RESID 251 (V): C 174.770 174.770 175.732 -0.962 RESID 251 (V): CA 60.910 60.910 60.554 0.356 RESID 251 (V): CB 33.870 33.870 33.345 0.525 RESID 251 (V): H 8.070 8.070 8.192 -0.122 RESID 252 (D): HA 4.300 4.300 4.590 -0.290 RESID 252 (D): CA 55.800 55.800 55.112 0.688 RESID 252 (D): CB 42.700 42.700 41.554 1.146 RESID 254 (S): HA 4.280 4.280 4.306 -0.026 RESID 254 (S): CA 57.590 57.590 58.523 -0.933 RESID 254 (S): CB 63.810 63.810 64.098 -0.288 RESID 255 (A): HA 4.000 4.000 4.122 -0.122 RESID 255 (A): CA 55.220 55.220 54.282 0.938 RESID 255 (A): CB 18.000 18.000 18.476 -0.476 RESID 256 (E): N 118.420 118.420 118.193 0.227 RESID 256 (E): HA 3.960 3.960 4.000 -0.040 RESID 256 (E): C 179.050 179.050 179.072 -0.022 RESID 256 (E): CA 59.690 59.690 59.611 0.079 RESID 256 (E): CB 28.920 28.920 28.811 0.109 RESID 256 (E): H 8.770 8.770 8.730 0.040 RESID 257 (T): N 119.340 119.340 116.286 3.054 RESID 257 (T): HA 3.900 3.900 4.001 -0.101 RESID 257 (T): C 175.990 175.990 176.647 -0.657 RESID 257 (T): CA 65.720 65.720 66.371 -0.651 RESID 257 (T): CB 67.970 67.970 68.298 -0.328 RESID 257 (T): H 7.980 7.980 7.609 0.371 RESID 258 (L): N 122.650 122.650 121.300 1.350 RESID 258 (L): HA 3.790 3.790 3.864 -0.074 RESID 258 (L): CA 58.310 58.310 58.143 0.167 RESID 258 (L): CB 41.480 41.480 41.201 0.279 RESID 258 (L): H 8.270 8.270 7.547 0.723 RESID 259 (Q): N 119.290 119.290 118.904 0.386 RESID 259 (Q): HA 3.920 3.920 3.854 0.066 RESID 259 (Q): C 177.610 177.610 178.156 -0.546 RESID 259 (Q): CA 58.590 58.590 59.103 -0.513 RESID 259 (Q): CB 27.590 27.590 28.639 -1.049 RESID 259 (Q): H 8.080 8.080 7.947 0.133 RESID 260 (A): N 122.190 122.190 122.036 0.154 RESID 260 (A): HA 3.960 3.960 3.935 0.025 RESID 260 (A): C 180.380 180.380 179.821 0.559 RESID 260 (A): CA 54.920 54.920 55.190 -0.270 RESID 260 (A): CB 18.150 18.150 18.141 0.009 RESID 260 (A): H 7.850 7.850 7.874 -0.024 RESID 261 (R): N 116.960 116.960 117.939 -0.979 RESID 261 (R): HA 3.840 3.840 4.113 -0.273 RESID 261 (R): C 179.040 179.040 178.787 0.253 RESID 261 (R): CA 60.420 60.420 59.382 1.038 RESID 261 (R): CB 29.720 29.720 30.148 -0.428 RESID 261 (R): H 8.160 8.160 7.744 0.416 RESID 262 (R): N 120.630 120.630 117.057 3.573 RESID 262 (R): HA 3.950 3.950 4.144 -0.194 RESID 262 (R): C 179.880 179.880 179.314 0.566 RESID 262 (R): CA 59.210 59.210 58.260 0.951 RESID 262 (R): CB 29.950 29.950 29.660 0.290 RESID 262 (R): H 7.950 7.950 7.805 0.145 RESID 263 (E): N 119.350 119.350 120.197 -0.847 RESID 263 (E): HA 3.920 3.920 4.001 -0.081 RESID 263 (E): C 178.200 178.200 179.128 -0.928 RESID 263 (E): CA 58.360 58.360 59.117 -0.757 RESID 263 (E): CB 29.510 29.510 29.052 0.459 RESID 263 (E): H 8.030 8.030 7.967 0.063 RESID 264 (W): N 115.540 115.540 119.877 -4.337 RESID 264 (W): HA 4.890 4.890 4.628 0.262 RESID 264 (W): C 177.050 177.050 177.817 -0.767 RESID 264 (W): CA 57.260 57.260 57.870 -0.610 RESID 264 (W): CB 31.870 31.870 28.936 2.934 RESID 264 (W): H 7.450 7.450 8.151 -0.701 RESID 265 (G): N 107.210 107.210 108.444 -1.234 RESID 265 (G): C 172.760 172.760 173.340 -0.580 RESID 265 (G): CA 49.140 49.140 48.063 1.077 RESID 265 (G): H 7.900 7.900 7.966 -0.066 RESID 266 (P): HA 4.260 4.260 4.215 0.045 RESID 266 (P): CA 65.730 65.730 65.932 -0.202 RESID 266 (P): CB 32.060 32.060 31.367 0.693 RESID 267 (I): N 117.340 117.340 117.319 0.021 RESID 267 (I): HA 3.380 3.380 3.656 -0.276 RESID 267 (I): C 176.360 176.360 177.921 -1.561 RESID 267 (I): CA 65.110 65.110 65.101 0.009 RESID 267 (I): CB 38.850 38.850 37.985 0.865 RESID 267 (I): H 7.610 7.610 7.764 -0.154 RESID 268 (F): N 120.580 120.580 120.192 0.388 RESID 268 (F): HA 3.420 3.420 3.960 -0.540 RESID 268 (F): C 176.540 176.540 177.166 -0.626 RESID 268 (F): CA 62.420 62.420 62.477 -0.057 RESID 268 (F): CB 39.860 39.860 39.286 0.574 RESID 268 (F): H 8.980 8.980 8.345 0.635 RESID 269 (N): N 115.760 115.760 118.248 -2.488 RESID 269 (N): HA 4.300 4.300 4.450 -0.150 RESID 269 (N): C 177.910 177.910 177.953 -0.043 RESID 269 (N): CA 56.450 56.450 56.405 0.045 RESID 269 (N): CB 37.830 37.830 38.151 -0.321 RESID 269 (N): H 8.610 8.610 8.096 0.514 RESID 270 (I): N 121.250 121.250 121.175 0.075 RESID 270 (I): HA 3.700 3.700 3.634 0.066 RESID 270 (I): C 177.420 177.420 177.990 -0.570 RESID 270 (I): CA 64.800 64.800 65.493 -0.693 RESID 270 (I): CB 38.770 38.770 37.766 1.004 RESID 270 (I): H 7.270 7.270 7.823 -0.553 RESID 271 (L): N 116.960 116.960 119.429 -2.469 RESID 271 (L): HA 3.600 3.600 3.434 0.166 RESID 271 (L): C 178.810 178.810 178.592 0.218 RESID 271 (L): CA 57.030 57.030 57.981 -0.951 RESID 271 (L): CB 41.110 41.110 40.990 0.120 RESID 271 (L): H 7.720 7.720 7.699 0.021 RESID 272 (K): N 120.260 120.260 119.823 0.437 RESID 272 (K): HA 3.730 3.730 3.734 -0.004 RESID 272 (K): C 180.550 180.550 179.006 1.544 RESID 272 (K): CA 58.460 58.460 59.962 -1.502 RESID 272 (K): CB 32.090 32.090 31.984 0.106 RESID 272 (K): H 8.610 8.610 7.670 0.940 RESID 273 (E): N 120.800 120.800 120.046 0.754 RESID 273 (E): HA 3.980 3.980 4.116 -0.136 RESID 273 (E): C 177.290 177.290 178.445 -1.155 RESID 273 (E): CA 58.640 58.640 58.955 -0.315 RESID 273 (E): CB 29.340 29.340 29.645 -0.305 RESID 273 (E): H 7.810 7.810 7.702 0.108 RESID 274 (K): N 114.830 114.830 116.508 -1.678 RESID 274 (K): HA 4.330 4.330 4.411 -0.081 RESID 274 (K): C 174.790 174.790 175.407 -0.617 RESID 274 (K): CA 53.880 53.880 55.503 -1.623 RESID 274 (K): CB 30.630 30.630 31.812 -1.182 RESID 274 (K): H 7.330 7.330 7.530 -0.200 RESID 275 (N): N 111.200 111.200 114.497 -3.297 RESID 275 (N): HA 4.670 4.670 4.400 0.270 RESID 275 (N): C 175.200 175.200 175.242 -0.042 RESID 275 (N): CA 54.950 54.950 54.454 0.496 RESID 275 (N): CB 36.180 36.180 36.606 -0.426 RESID 275 (N): H 7.540 7.540 8.023 -0.483 RESID 276 (F): N 114.500 114.500 116.417 -1.917 RESID 276 (F): HA 4.380 4.380 4.529 -0.149 RESID 276 (F): C 173.570 173.570 176.053 -2.483 RESID 276 (F): CA 59.210 59.210 58.913 0.297 RESID 276 (F): CB 39.000 39.000 39.938 -0.938 RESID 276 (F): H 8.180 8.180 8.404 -0.224 RESID 277 (Q): N 112.830 112.830 114.814 -1.984 RESID 277 (Q): HA 3.840 3.840 4.028 -0.188 RESID 277 (Q): C 171.830 171.830 173.454 -1.624 RESID 277 (Q): CA 55.610 55.610 55.559 0.052 RESID 277 (Q): CB 26.720 26.720 26.889 -0.169 RESID 277 (Q): H 8.530 8.530 8.463 0.067 RESID 278 (P): HA 5.360 5.360 4.852 0.508 RESID 278 (P): CA 61.730 61.730 62.643 -0.913 RESID 278 (P): CB 33.230 33.230 32.287 0.943 RESID 279 (R): N 118.070 118.070 122.660 -4.590 RESID 279 (R): HA 4.640 4.640 5.037 -0.397 RESID 279 (R): C 174.520 174.520 174.903 -0.383 RESID 279 (R): CA 55.320 55.320 55.153 0.167 RESID 279 (R): CB 34.640 34.640 35.078 -0.438 RESID 279 (R): H 8.750 8.750 8.737 0.013 RESID 280 (I): N 123.850 123.850 122.016 1.834 RESID 280 (I): HA 4.950 4.950 5.074 -0.124 RESID 280 (I): C 175.550 175.550 176.102 -0.552 RESID 280 (I): CA 58.940 58.940 59.096 -0.156 RESID 280 (I): CB 38.190 38.190 39.210 -1.020 RESID 280 (I): H 8.650 8.650 8.494 0.156 RESID 281 (S): N 122.920 122.920 120.643 2.277 RESID 281 (S): HA 4.720 4.720 4.866 -0.146 RESID 281 (S): C 172.570 172.570 172.652 -0.082 RESID 281 (S): CA 56.560 56.560 57.024 -0.464 RESID 281 (S): CB 65.420 65.420 66.615 -1.196 RESID 281 (S): H 9.020 9.020 8.426 0.594 RESID 282 (Y): N 122.550 122.550 124.827 -2.277 RESID 282 (Y): HA 4.400 4.400 4.295 0.105 RESID 282 (Y): CA 56.580 56.580 57.652 -1.072 RESID 282 (Y): CB 38.910 38.910 38.920 -0.010 RESID 282 (Y): H 8.570 8.570 8.774 -0.204 RESID 283 (P): HA 3.340 3.340 3.090 0.250 RESID 283 (P): CA 64.280 64.280 63.854 0.426 RESID 283 (P): CB 32.320 32.320 31.910 0.409 RESID 284 (A): N 124.960 124.960 117.444 7.516 RESID 284 (A): HA 4.180 4.180 4.366 -0.186 RESID 284 (A): C 175.250 175.250 175.506 -0.256 RESID 284 (A): CA 51.420 51.420 51.507 -0.087 RESID 284 (A): CB 19.180 19.180 19.261 -0.080 RESID 284 (A): H 8.100 8.100 7.723 0.377 RESID 285 (K): N 121.790 121.790 119.634 2.156 RESID 285 (K): HA 4.690 4.690 4.331 0.359 RESID 285 (K): C 175.310 175.310 174.806 0.504 RESID 285 (K): CA 55.780 55.780 55.849 -0.069 RESID 285 (K): CB 34.010 34.010 34.347 -0.338 RESID 285 (K): H 8.730 8.730 7.859 0.871 RESID 286 (L): N 126.910 126.910 124.888 2.022 RESID 286 (L): HA 4.580 4.580 4.456 0.124 RESID 286 (L): C 174.700 174.700 174.428 0.272 RESID 286 (L): CA 53.480 53.480 53.704 -0.224 RESID 286 (L): CB 42.570 42.570 44.606 -2.036 RESID 286 (L): H 8.050 8.050 8.072 -0.022 RESID 287 (S): N 120.460 120.460 120.965 -0.505 RESID 287 (S): HA 5.560 5.560 5.141 0.419 RESID 287 (S): C 173.680 173.680 172.624 1.056 RESID 287 (S): CA 55.410 55.410 56.095 -0.685 RESID 287 (S): CB 67.210 67.210 64.757 2.453 RESID 287 (S): H 9.060 9.060 8.241 0.819 RESID 288 (F): N 111.780 111.780 119.692 -7.912 RESID 288 (F): HA 4.530 4.530 5.157 -0.627 RESID 288 (F): C 171.680 171.680 172.952 -1.272 RESID 288 (F): CA 56.800 56.800 55.961 0.839 RESID 288 (F): CB 38.220 38.220 40.846 -2.626 RESID 288 (F): H 7.750 7.750 7.701 0.049 RESID 289 (I): N 119.320 119.320 120.569 -1.249 RESID 289 (I): HA 4.360 4.360 4.648 -0.288 RESID 289 (I): C 175.550 175.550 174.963 0.587 RESID 289 (I): CA 60.320 60.320 60.999 -0.679 RESID 289 (I): CB 38.140 38.140 38.874 -0.734 RESID 289 (I): H 8.550 8.550 8.223 0.327 RESID 290 (S): N 121.440 121.440 121.189 0.251 RESID 290 (S): HA 4.760 4.760 4.763 -0.003 RESID 290 (S): C 174.610 174.610 174.590 0.020 RESID 290 (S): CA 57.140 57.140 56.308 0.832 RESID 290 (S): CB 64.890 64.890 65.554 -0.664 RESID 290 (S): H 8.730 8.730 8.613 0.117 RESID 291 (E): N 126.070 126.070 125.011 1.059 RESID 291 (E): HA 3.790 3.790 4.023 -0.233 RESID 291 (E): C 176.830 176.830 175.901 0.929 RESID 291 (E): CA 57.190 57.190 57.222 -0.032 RESID 291 (E): CB 26.810 26.810 29.291 -2.481 RESID 291 (E): H 9.370 9.370 9.191 0.179 RESID 292 (G): N 128.350 128.350 103.152 25.198 RESID 292 (G): CA 45.340 45.340 44.867 0.473 RESID 292 (G): H 8.380 8.380 8.020 0.360 RESID 293 (E): N 119.970 119.970 120.652 -0.682 RESID 293 (E): HA 4.580 4.580 4.687 -0.107 RESID 293 (E): C 173.900 173.900 175.346 -1.446 RESID 293 (E): CA 53.980 53.980 54.466 -0.486 RESID 293 (E): CB 33.360 33.360 32.559 0.801 RESID 293 (E): H 7.670 7.670 8.089 -0.419 RESID 294 (I): N 122.950 122.950 122.301 0.649 RESID 294 (I): HA 3.830 3.830 4.368 -0.538 RESID 294 (I): C 174.750 174.750 176.144 -1.394 RESID 294 (I): CA 61.490 61.490 61.086 0.404 RESID 294 (I): CB 37.700 37.700 38.376 -0.676 RESID 294 (I): H 8.330 8.330 8.527 -0.198 RESID 295 (K): N 127.810 127.810 127.967 -0.157 RESID 295 (K): HA 4.090 4.090 4.451 -0.361 RESID 295 (K): C 173.440 173.440 174.204 -0.764 RESID 295 (K): CA 52.560 52.560 54.557 -1.997 RESID 295 (K): CB 34.220 34.220 34.554 -0.334 RESID 295 (K): H 8.050 8.050 8.099 -0.049 RESID 296 (Y): N 116.060 116.060 120.650 -4.590 RESID 296 (Y): HA 4.570 4.570 4.834 -0.264 RESID 296 (Y): C 175.320 175.320 175.405 -0.085 RESID 296 (Y): CA 56.590 56.590 56.192 0.398 RESID 296 (Y): CB 41.950 41.950 40.720 1.230 RESID 296 (Y): H 7.500 7.500 8.035 -0.535 RESID 297 (F): N 117.800 117.800 120.047 -2.247 RESID 297 (F): HA 4.600 4.600 4.870 -0.270 RESID 297 (F): C 175.140 175.140 174.868 0.272 RESID 297 (F): CA 57.200 57.200 56.923 0.277 RESID 297 (F): CB 41.890 41.890 41.662 0.228 RESID 297 (F): H 9.210 9.210 8.675 0.535 RESID 298 (I): N 120.690 120.690 121.198 -0.508 RESID 298 (I): HA 4.230 4.230 4.160 0.070 RESID 298 (I): C 174.580 174.580 175.654 -1.074 RESID 298 (I): CA 62.530 62.530 63.147 -0.617 RESID 298 (I): CB 38.650 38.650 39.160 -0.510 RESID 298 (I): H 8.070 8.070 8.558 -0.488 RESID 299 (D): N 114.350 114.350 118.232 -3.882 RESID 299 (D): HA 4.580 4.580 5.037 -0.457 RESID 299 (D): C 175.880 175.880 177.099 -1.219 RESID 299 (D): CA 52.640 52.640 52.443 0.197 RESID 299 (D): CB 42.550 42.550 43.313 -0.763 RESID 299 (D): H 7.600 7.600 8.123 -0.523 RESID 300 (K): N 118.010 118.010 122.573 -4.563 RESID 300 (K): HA 3.800 3.800 3.954 -0.154 RESID 300 (K): C 178.380 178.380 178.215 0.165 RESID 300 (K): CA 60.200 60.200 60.088 0.112 RESID 300 (K): CB 32.770 32.770 32.168 0.602 RESID 300 (K): H 8.440 8.440 8.697 -0.257 RESID 301 (Q): N 121.140 121.140 117.144 3.996 RESID 301 (Q): HA 3.750 3.750 4.045 -0.295 RESID 301 (Q): C 177.530 177.530 178.172 -0.642 RESID 301 (Q): CA 59.010 59.010 58.531 0.479 RESID 301 (Q): CB 27.190 27.190 27.938 -0.748 RESID 301 (Q): H 8.310 8.310 8.801 -0.491 RESID 302 (M): N 118.760 118.760 119.139 -0.379 RESID 302 (M): HA 4.360 4.360 4.306 0.054 RESID 302 (M): C 179.810 179.810 178.705 1.105 RESID 302 (M): CA 59.070 59.070 58.824 0.246 RESID 302 (M): CB 33.320 33.320 32.582 0.738 RESID 302 (M): H 8.570 8.570 7.856 0.714 RESID 303 (L): N 120.450 120.450 119.965 0.485 RESID 303 (L): HA 4.020 4.020 3.478 0.542 RESID 303 (L): CA 57.170 57.170 57.754 -0.584 RESID 303 (L): CB 41.060 41.060 41.298 -0.238 RESID 303 (L): H 7.450 7.450 7.391 0.059 RESID 304 (R): N 121.480 121.480 119.649 1.831 RESID 304 (R): HA 3.770 3.770 3.903 -0.133 RESID 304 (R): C 178.660 178.660 178.204 0.456 RESID 304 (R): CA 60.550 60.550 60.006 0.544 RESID 304 (R): CB 30.120 30.120 29.915 0.205 RESID 304 (R): H 8.800 8.800 7.900 0.900 RESID 305 (D): N 118.130 118.130 119.245 -1.115 RESID 305 (D): HA 4.280 4.280 4.435 -0.155 RESID 305 (D): C 178.250 178.250 179.132 -0.882 RESID 305 (D): CA 57.360 57.360 57.486 -0.126 RESID 305 (D): CB 40.250 40.250 40.442 -0.192 RESID 305 (D): H 8.250 8.250 7.911 0.339 RESID 306 (F): N 121.250 121.250 121.779 -0.529 RESID 306 (F): HA 4.330 4.330 4.338 -0.008 RESID 306 (F): CA 60.980 60.980 61.463 -0.483 RESID 306 (F): CB 41.100 41.100 39.537 1.563 RESID 306 (F): H 7.680 7.680 8.069 -0.389 RESID 307 (V): N 110.960 110.960 116.491 -5.531 RESID 307 (V): HA 3.750 3.750 3.513 0.237 RESID 307 (V): C 176.940 176.940 177.829 -0.889 RESID 307 (V): CA 63.940 63.940 65.942 -2.002 RESID 307 (V): CB 31.170 31.170 31.371 -0.201 RESID 307 (V): H 8.370 8.370 8.225 0.145 RESID 308 (T): N 114.140 114.140 113.075 1.065 RESID 308 (T): HA 3.670 3.670 3.968 -0.298 RESID 308 (T): C 175.240 175.240 176.141 -0.901 RESID 308 (T): CA 66.450 66.450 65.397 1.053 RESID 308 (T): CB 69.140 69.140 68.409 0.731 RESID 308 (T): H 7.520 7.520 8.005 -0.485 RESID 309 (T): N 106.190 106.190 111.526 -5.336 RESID 309 (T): HA 4.380 4.380 4.365 0.015 RESID 309 (T): CA 60.830 60.830 61.658 -0.828 RESID 309 (T): CB 68.580 68.580 69.886 -1.306 RESID 309 (T): H 6.740 6.740 7.656 -0.916 RESID 310 (R): N 123.090 123.090 122.440 0.650 RESID 310 (R): HA 4.730 4.730 4.778 -0.048 RESID 310 (R): C 173.670 173.670 174.123 -0.453 RESID 310 (R): CA 53.070 53.070 53.958 -0.888 RESID 310 (R): CB 31.480 31.480 31.391 0.089 RESID 310 (R): H 7.290 7.290 7.921 -0.631 RESID 311 (P): HA 4.010 4.010 4.186 -0.176 RESID 311 (P): CA 65.900 65.900 65.745 0.155 RESID 311 (P): CB 32.260 32.260 31.780 0.480 RESID 312 (A): HA 3.950 3.950 4.178 -0.228 RESID 312 (A): CA 55.080 55.080 54.823 0.257 RESID 312 (A): CB 17.890 17.890 18.216 -0.326 RESID 313 (L): N 119.020 119.020 119.692 -0.672 RESID 313 (L): HA 3.960 3.960 4.033 -0.073 RESID 313 (L): C 178.170 178.170 178.274 -0.104 RESID 313 (L): CA 56.670 56.670 57.559 -0.889 RESID 313 (L): CB 42.860 42.860 41.897 0.963 RESID 313 (L): H 7.290 7.290 7.907 -0.617 RESID 314 (K): N 120.940 120.940 120.118 0.822 RESID 314 (K): HA 3.350 3.350 3.812 -0.462 RESID 314 (K): C 177.990 177.990 178.545 -0.555 RESID 314 (K): CA 60.450 60.450 60.200 0.250 RESID 314 (K): CB 31.270 31.270 32.178 -0.908 RESID 314 (K): H 8.420 8.420 7.624 0.796 RESID 315 (E): N 115.500 115.500 119.270 -3.770 RESID 315 (E): HA 3.880 3.880 4.034 -0.154 RESID 315 (E): C 178.490 178.490 179.125 -0.635 RESID 315 (E): CA 58.770 58.770 59.203 -0.433 RESID 315 (E): CB 29.200 29.200 29.530 -0.330 RESID 315 (E): H 7.770 7.770 7.713 0.057 RESID 316 (L): N 116.930 116.930 120.028 -3.098 RESID 316 (L): HA 4.060 4.060 4.049 0.011 RESID 316 (L): C 179.160 179.160 179.051 0.109 RESID 316 (L): CA 56.930 56.930 57.648 -0.718 RESID 316 (L): CB 43.100 43.100 42.339 0.761 RESID 316 (L): H 7.140 7.140 7.551 -0.411 RESID 317 (L): N 113.750 113.750 116.270 -2.520 RESID 317 (L): HA 4.330 4.330 4.192 0.138 RESID 317 (L): C 176.930 176.930 177.969 -1.039 RESID 317 (L): CA 54.360 54.360 55.497 -1.137 RESID 317 (L): CB 43.060 43.060 41.590 1.470 RESID 317 (L): H 7.600 7.600 7.859 -0.259 RESID 318 (K): N 119.880 119.880 121.136 -1.256 RESID 318 (K): HA 3.790 3.790 3.743 0.047 RESID 318 (K): C 177.570 177.570 178.464 -0.894 RESID 318 (K): CA 60.640 60.640 60.636 0.004 RESID 318 (K): CB 31.770 31.770 32.264 -0.494 RESID 318 (K): H 7.750 7.750 8.160 -0.410 RESID 319 (E): N 118.990 118.990 117.263 1.727 RESID 319 (E): HA 4.110 4.110 4.125 -0.015 RESID 319 (E): C 179.240 179.240 178.029 1.211 RESID 319 (E): CA 58.860 58.860 58.426 0.434 RESID 319 (E): CB 28.880 28.880 29.329 -0.449 RESID 319 (E): H 8.110 8.110 8.489 -0.379 RESID 320 (A): N 122.960 122.960 122.105 0.855 RESID 320 (A): HA 4.080 4.080 4.142 -0.062 RESID 320 (A): C 178.910 178.910 179.269 -0.359 RESID 320 (A): CA 53.900 53.900 54.680 -0.780 RESID 320 (A): CB 18.470 18.470 18.953 -0.483 RESID 320 (A): H 8.080 8.080 7.513 0.567 RESID 321 (L): N 115.230 115.230 115.532 -0.302 RESID 321 (L): HA 4.220 4.220 4.072 0.148 RESID 321 (L): C 175.960 175.960 176.147 -0.187 RESID 321 (L): CA 54.110 54.110 55.472 -1.362 RESID 321 (L): CB 42.890 42.890 42.461 0.429 RESID 321 (L): H 7.950 7.950 7.974 -0.024 RESID 322 (N): N 118.980 118.980 112.612 6.368 RESID 322 (N): HA 4.450 4.450 4.588 -0.138 RESID 322 (N): CA 53.940 53.940 53.970 -0.030 RESID 322 (N): CB 37.720 37.720 36.848 0.872 RESID 322 (N): H 7.790 7.790 7.615 0.175 RESID 323 (M): CA 56.300 56.300 54.309 1.991 RESID 323 (M): CB 32.660 32.660 32.082 0.578 RESID 324 (E): N 120.680 120.680 120.009 0.671 RESID 324 (E): HA 4.110 4.110 4.145 -0.035 RESID 324 (E): CA 56.550 56.550 58.608 -2.058 RESID 324 (E): CB 29.550 29.550 29.610 -0.060 RESID 324 (E): H 8.420 8.420 8.686 -0.266 RESID 325 (R): CA 55.770 55.770 55.269 0.501 RESID 325 (R): CB 30.930 30.930 30.741 0.190 RESID 326 (N): N 124.770 124.770 119.499 5.271 RESID 326 (N): CA 54.590 54.590 54.111 0.479 RESID 326 (N): H 7.990 7.990 8.275 -0.285 RESID 327 (N): HA 4.580 4.580 4.734 -0.154 RESID 327 (N): CA 53.390 53.390 53.998 -0.608 RESID 327 (N): CB 38.720 38.720 39.333 -0.613 RESID 328 (R): N 125.770 125.770 121.415 4.355 RESID 328 (R): HA 4.010 4.010 3.965 0.045 RESID 328 (R): CA 57.290 57.290 57.449 -0.159 RESID 328 (R): CB 31.260 31.260 30.030 1.230 RESID 328 (R): H 7.780 7.780 8.389 -0.609 N HA C CA CB H RESID 157 (N): ----- -0.827 1.252 -0.140 -2.025 ----- RESID 158 (L): -3.029 -0.130 ----- 0.963 -2.149 -0.432 RESID 159 (R): ----- 0.592 -0.231 -1.066 1.430 ----- RESID 160 (L): -4.811 0.256 2.131 -1.235 -1.731 0.972 RESID 161 (I): 1.578 -0.257 0.325 0.971 0.509 0.754 RESID 162 (G): 1.706 ----- 0.699 -0.413 ----- 0.290 RESID 163 (V): 3.959 -0.560 ----- 1.512 -1.372 0.890 RESID 164 (P): ----- -0.411 ----- 0.507 -0.049 ----- RESID 165 (E): 1.669 -0.117 -0.210 -0.427 -0.691 0.016 RESID 166 (S): 0.040 -0.186 ----- -0.714 -0.530 -0.117 RESID 167 (D): ----- -0.213 ----- -0.399 -0.423 ----- RESID 168 (V): -1.207 -0.207 -0.643 -0.313 0.698 0.245 RESID 169 (E): 3.487 -0.205 -1.323 -0.142 0.984 0.218 RESID 170 (N): -1.437 0.040 ----- -0.860 -0.650 -0.795 RESID 171 (G): ----- ----- ----- 0.233 ----- ----- RESID 172 (T): 1.393 -0.034 -1.047 -0.739 0.510 -0.398 RESID 173 (K): 0.170 0.023 0.420 -0.924 0.291 0.498 RESID 174 (L): 1.455 -0.073 -0.785 0.120 0.626 0.113 RESID 175 (E): 1.029 -0.231 -0.387 0.719 -0.413 0.478 RESID 176 (N): 0.756 -0.157 -0.678 -0.144 -0.145 0.110 RESID 177 (T): 1.291 -0.219 -1.020 -0.063 -0.744 0.126 RESID 178 (L): -0.199 -0.113 ----- -0.610 -1.196 0.032 RESID 179 (Q): -0.379 0.032 0.291 -0.416 -1.321 0.083 RESID 180 (D): 1.191 -0.074 0.516 -0.023 -0.874 0.429 RESID 181 (I): 0.763 -0.308 0.796 0.412 0.183 0.460 RESID 182 (I): 2.784 -0.161 -1.035 0.528 0.052 0.703 RESID 183 (Q): 0.023 -0.310 -1.124 0.047 -0.420 0.671 RESID 184 (E): -2.440 -0.189 -0.978 -0.766 0.159 -0.056 RESID 185 (N): -2.900 -0.181 -1.586 1.032 1.763 -0.548 RESID 186 (F): -1.601 0.470 ----- -1.740 0.725 0.486 RESID 187 (P): ----- -0.078 ----- -0.477 -0.591 ----- RESID 188 (N): ----- -0.044 ----- -0.715 -0.091 ----- RESID 189 (L): -0.075 -0.213 -0.782 -0.933 -0.081 0.110 RESID 190 (A): -0.926 0.038 -0.561 -1.141 0.397 0.032 RESID 191 (R): -2.298 0.039 -1.708 -1.114 -0.102 -0.335 RESID 192 (Q): -0.773 -0.004 -1.062 -0.886 0.058 0.017 RESID 193 (A): 1.115 0.165 ----- -0.213 2.376 0.024 RESID 194 (N): ----- -0.190 ----- 0.106 -1.120 ----- RESID 195 (V): -0.797 -0.341 -0.366 0.477 -0.572 0.572 RESID 196 (Q): -3.118 -0.204 0.425 0.207 0.356 -0.564 RESID 197 (I): -1.836 -0.267 -0.869 0.007 0.307 -0.002 RESID 198 (Q): 1.609 -0.159 -0.673 -0.442 0.118 0.573 RESID 199 (E): -0.552 -0.181 -1.113 0.136 -0.112 -0.145 RESID 200 (I): -0.435 0.214 -1.648 -0.533 0.025 -0.113 RESID 201 (Q): -3.312 -0.171 1.495 0.438 0.022 -0.212 RESID 202 (R): -0.541 0.079 -0.267 -0.349 -0.703 0.111 RESID 203 (T): -4.107 -0.382 ----- -1.661 -0.438 -0.398 RESID 204 (P): ----- 0.135 ----- 0.432 1.179 ----- RESID 205 (Q): ----- -0.074 ----- -1.335 0.102 ----- RESID 206 (R): 2.573 -0.117 ----- 0.037 1.679 -0.434 RESID 207 (Y): ----- -0.287 ----- -0.029 -1.033 ----- RESID 210 (R): ----- ----- ----- 1.121 -0.459 ----- RESID 211 (R): ----- ----- ----- -0.169 0.076 ----- RESID 212 (A): ----- -0.025 ----- -0.043 0.530 ----- RESID 213 (T): -3.592 0.129 ----- -1.930 0.597 -0.373 RESID 214 (P): ----- -0.024 ----- -0.263 0.161 ----- RESID 215 (R): 2.458 -0.116 1.397 -0.258 0.137 0.814 RESID 216 (H): 4.789 -0.143 ----- 0.039 -0.494 0.968 RESID 217 (I): -0.489 0.029 ----- -1.214 1.645 -0.051 RESID 218 (I): -2.184 0.054 0.073 0.330 0.645 0.473 RESID 219 (V): -0.948 -0.050 -0.932 -0.690 0.606 0.271 RESID 220 (R): -1.513 -0.321 1.285 -0.212 -0.112 0.077 RESID 221 (F): 0.269 0.070 -1.020 0.137 0.003 0.656 RESID 222 (T): -2.021 -0.243 -0.234 0.196 -0.660 -0.252 RESID 223 (K): -3.379 0.087 ----- -0.955 0.228 -0.142 RESID 224 (V): ----- 0.188 ----- -0.385 0.085 ----- RESID 225 (E): 0.369 0.121 -0.812 -0.415 -0.445 0.693 RESID 226 (M): -0.922 -0.157 -0.691 -0.493 -0.825 0.064 RESID 227 (K): 0.249 0.127 -0.949 -0.097 -0.776 -0.502 RESID 228 (E): -2.338 -0.106 0.590 -0.496 -0.593 -0.111 RESID 229 (K): -0.680 -0.170 0.853 1.006 0.650 0.364 RESID 230 (M): -0.343 -0.183 -1.045 -0.396 -0.637 0.350 RESID 231 (L): -0.450 -0.023 0.318 -0.276 0.043 0.165 RESID 232 (R): 0.735 -0.089 -0.195 -0.278 -0.139 0.158 RESID 233 (A): 0.121 -0.307 0.892 -0.275 -0.782 -0.084 RESID 234 (A): -0.549 -0.322 0.428 0.279 0.408 0.300 RESID 235 (R): 1.840 -0.027 -0.314 0.335 -0.433 0.191 RESID 236 (E): 0.628 -0.256 -0.733 0.318 0.097 0.066 RESID 237 (K): -1.289 0.096 0.354 0.606 0.620 -0.238 RESID 238 (G): 0.649 ----- -0.749 0.640 ----- -0.113 RESID 239 (R): 1.246 -0.159 -0.084 0.089 -0.740 -0.318 RESID 240 (V): -0.313 -0.440 0.444 -0.684 -0.920 0.198 RESID 241 (T): -3.650 -0.060 0.361 -0.548 0.764 0.411 RESID 242 (L): -5.624 -0.214 ----- 0.078 0.039 0.016 RESID 243 (K): ----- -0.235 ----- -1.232 -0.612 2.427 RESID 244 (G): 26.157 ----- -1.311 0.064 ----- 0.810 RESID 245 (K): 0.976 -0.076 ----- -0.289 -0.955 0.002 RESID 246 (P): ----- 0.068 ----- 0.739 0.382 ----- RESID 247 (I): 0.324 0.047 -0.920 0.585 0.125 0.258 RESID 248 (R): -2.511 -0.092 -0.632 -0.021 0.389 0.107 RESID 249 (L): 0.727 -0.111 -1.248 0.099 -0.636 0.077 RESID 250 (T): -0.176 -0.087 -0.723 -1.524 -0.259 0.377 RESID 251 (V): 1.810 0.115 -0.962 0.356 0.525 -0.122 RESID 252 (D): ----- -0.290 ----- 0.688 1.146 ----- RESID 254 (S): ----- -0.026 ----- -0.933 -0.288 ----- RESID 255 (A): ----- -0.122 ----- 0.938 -0.476 ----- RESID 256 (E): 0.227 -0.040 -0.022 0.079 0.109 0.040 RESID 257 (T): 3.054 -0.101 -0.657 -0.651 -0.328 0.371 RESID 258 (L): 1.350 -0.074 ----- 0.167 0.279 0.723 RESID 259 (Q): 0.386 0.066 -0.546 -0.513 -1.049 0.133 RESID 260 (A): 0.154 0.025 0.559 -0.270 0.009 -0.024 RESID 261 (R): -0.979 -0.273 0.253 1.038 -0.428 0.416 RESID 262 (R): 3.573 -0.194 0.566 0.951 0.290 0.145 RESID 263 (E): -0.847 -0.081 -0.928 -0.757 0.459 0.063 RESID 264 (W): -4.337 0.262 -0.767 -0.610 2.934 -0.701 RESID 265 (G): -1.234 ----- -0.580 1.077 ----- -0.066 RESID 266 (P): ----- 0.045 ----- -0.202 0.693 ----- RESID 267 (I): 0.021 -0.276 -1.561 0.009 0.865 -0.154 RESID 268 (F): 0.388 -0.540 -0.626 -0.057 0.574 0.635 RESID 269 (N): -2.488 -0.150 -0.043 0.045 -0.321 0.514 RESID 270 (I): 0.075 0.066 -0.570 -0.693 1.004 -0.553 RESID 271 (L): -2.469 0.166 0.218 -0.951 0.120 0.021 RESID 272 (K): 0.437 -0.004 1.544 -1.502 0.106 0.940 RESID 273 (E): 0.754 -0.136 -1.155 -0.315 -0.305 0.108 RESID 274 (K): -1.678 -0.081 -0.617 -1.623 -1.182 -0.200 RESID 275 (N): -3.297 0.270 -0.042 0.496 -0.426 -0.483 RESID 276 (F): -1.917 -0.149 -2.483 0.297 -0.938 -0.224 RESID 277 (Q): -1.984 -0.188 -1.624 0.052 -0.169 0.067 RESID 278 (P): ----- 0.508 ----- -0.913 0.943 ----- RESID 279 (R): -4.590 -0.397 -0.383 0.167 -0.438 0.013 RESID 280 (I): 1.834 -0.124 -0.552 -0.156 -1.020 0.156 RESID 281 (S): 2.277 -0.146 -0.082 -0.464 -1.196 0.594 RESID 282 (Y): -2.277 0.105 ----- -1.072 -0.010 -0.204 RESID 283 (P): ----- 0.250 ----- 0.426 0.409 ----- RESID 284 (A): 7.516 -0.186 -0.256 -0.087 -0.080 0.377 RESID 285 (K): 2.156 0.359 0.504 -0.069 -0.338 0.871 RESID 286 (L): 2.022 0.124 0.272 -0.224 -2.036 -0.022 RESID 287 (S): -0.505 0.419 1.056 -0.685 2.453 0.819 RESID 288 (F): -7.912 -0.627 -1.272 0.839 -2.626 0.049 RESID 289 (I): -1.249 -0.288 0.587 -0.679 -0.734 0.327 RESID 290 (S): 0.251 -0.003 0.020 0.832 -0.664 0.117 RESID 291 (E): 1.059 -0.233 0.929 -0.032 -2.481 0.179 RESID 292 (G): 25.198 ----- ----- 0.473 ----- 0.360 RESID 293 (E): -0.682 -0.107 -1.446 -0.486 0.801 -0.419 RESID 294 (I): 0.649 -0.538 -1.394 0.404 -0.676 -0.198 RESID 295 (K): -0.157 -0.361 -0.764 -1.997 -0.334 -0.049 RESID 296 (Y): -4.590 -0.264 -0.085 0.398 1.230 -0.535 RESID 297 (F): -2.247 -0.270 0.272 0.277 0.228 0.535 RESID 298 (I): -0.508 0.070 -1.074 -0.617 -0.510 -0.488 RESID 299 (D): -3.882 -0.457 -1.219 0.197 -0.763 -0.523 RESID 300 (K): -4.563 -0.154 0.165 0.112 0.602 -0.257 RESID 301 (Q): 3.996 -0.295 -0.642 0.479 -0.748 -0.491 RESID 302 (M): -0.379 0.054 1.105 0.246 0.738 0.714 RESID 303 (L): 0.485 0.542 ----- -0.584 -0.238 0.059 RESID 304 (R): 1.831 -0.133 0.456 0.544 0.205 0.900 RESID 305 (D): -1.115 -0.155 -0.882 -0.126 -0.192 0.339 RESID 306 (F): -0.529 -0.008 ----- -0.483 1.563 -0.389 RESID 307 (V): -5.531 0.237 -0.889 -2.002 -0.201 0.145 RESID 308 (T): 1.065 -0.298 -0.901 1.053 0.731 -0.485 RESID 309 (T): -5.336 0.015 ----- -0.828 -1.306 -0.916 RESID 310 (R): 0.650 -0.048 -0.453 -0.888 0.089 -0.631 RESID 311 (P): ----- -0.176 ----- 0.155 0.480 ----- RESID 312 (A): ----- -0.228 ----- 0.257 -0.326 ----- RESID 313 (L): -0.672 -0.073 -0.104 -0.889 0.963 -0.617 RESID 314 (K): 0.822 -0.462 -0.555 0.250 -0.908 0.796 RESID 315 (E): -3.770 -0.154 -0.635 -0.433 -0.330 0.057 RESID 316 (L): -3.098 0.011 0.109 -0.718 0.761 -0.411 RESID 317 (L): -2.520 0.138 -1.039 -1.137 1.470 -0.259 RESID 318 (K): -1.256 0.047 -0.894 0.004 -0.494 -0.410 RESID 319 (E): 1.727 -0.015 1.211 0.434 -0.449 -0.379 RESID 320 (A): 0.855 -0.062 -0.359 -0.780 -0.483 0.567 RESID 321 (L): -0.302 0.148 -0.187 -1.362 0.429 -0.024 RESID 322 (N): 6.368 -0.138 ----- -0.030 0.872 0.175 RESID 323 (M): ----- ----- ----- 1.991 0.578 ----- RESID 324 (E): 0.671 -0.035 ----- -2.058 -0.060 -0.266 RESID 325 (R): ----- ----- ----- 0.501 0.190 ----- RESID 326 (N): 5.271 ----- ----- 0.479 ----- -0.285 RESID 327 (N): ----- -0.154 ----- -0.608 -0.613 ----- RESID 328 (R): 4.355 0.045 ----- -0.159 1.230 -0.609 DATA CS_STAT_INFO N RMS: 3.908 ppm Count: 140 Average Difference: -0.034 +/- 3.922 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 172 Average Difference: 0.071 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 117 Average Difference: 0.314 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 170 Average Difference: 0.181 +/- 0.714 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 162 Average Difference: 0.045 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 141 Average Difference: -0.096 +/- 0.463 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 156 (G): CA 45.270 45.270 45.052 0.218 RESID 157 (N): HA 5.120 5.120 5.828 -0.708 RESID 157 (N): C 175.250 175.250 173.978 1.272 RESID 157 (N): CA 52.680 52.680 52.885 -0.205 RESID 157 (N): CB 40.270 40.270 42.546 -2.276 RESID 158 (L): N 120.760 120.760 121.459 -0.699 RESID 158 (L): HA 4.630 4.630 4.815 -0.185 RESID 158 (L): CA 54.780 54.780 53.647 1.133 RESID 158 (L): CB 44.390 44.390 46.359 -1.969 RESID 158 (L): H 8.760 8.760 8.983 -0.223 RESID 159 (R): HA 5.330 5.330 4.754 0.576 RESID 159 (R): C 174.330 174.330 174.631 -0.301 RESID 159 (R): CA 54.020 54.020 54.913 -0.893 RESID 159 (R): CB 33.450 33.450 31.855 1.595 RESID 160 (L): N 122.550 122.550 127.285 -4.735 RESID 160 (L): HA 5.050 5.050 4.777 0.273 RESID 160 (L): C 176.470 176.470 174.355 2.115 RESID 160 (L): CA 52.990 52.990 54.167 -1.177 RESID 160 (L): CB 43.380 43.380 44.905 -1.525 RESID 160 (L): H 9.360 9.360 8.365 0.995 RESID 161 (I): N 127.980 127.980 126.511 1.469 RESID 161 (I): HA 3.920 3.920 4.182 -0.262 RESID 161 (I): C 175.320 175.320 175.081 0.239 RESID 161 (I): CA 61.620 61.620 60.631 0.989 RESID 161 (I): CB 40.410 40.410 39.707 0.703 RESID 161 (I): H 9.240 9.240 8.475 0.765 RESID 162 (G): N 115.560 115.560 113.654 1.906 RESID 162 (G): C 174.730 174.730 173.935 0.795 RESID 162 (G): CA 44.590 44.590 44.823 -0.233 RESID 162 (G): H 8.920 8.920 8.677 0.243 RESID 163 (V): N 125.950 125.950 121.821 4.129 RESID 163 (V): HA 3.840 3.840 4.343 -0.503 RESID 163 (V): CA 60.420 60.420 59.369 1.051 RESID 163 (V): CB 30.810 30.810 32.335 -1.525 RESID 163 (V): H 8.840 8.840 7.964 0.876 RESID 164 (P): HA 4.050 4.050 4.383 -0.333 RESID 164 (P): CA 63.600 63.600 62.719 0.881 RESID 164 (P): CB 32.150 32.150 32.164 -0.014 RESID 165 (E): N 123.600 123.600 119.724 3.876 RESID 165 (E): HA 4.270 4.270 4.448 -0.178 RESID 165 (E): C 176.190 176.190 176.693 -0.503 RESID 165 (E): CA 56.420 56.420 56.079 0.341 RESID 165 (E): CB 29.980 29.980 30.806 -0.826 RESID 165 (E): H 8.650 8.650 8.409 0.241 RESID 166 (S): N 117.060 117.060 116.975 0.085 RESID 166 (S): HA 4.520 4.520 4.709 -0.189 RESID 166 (S): CA 57.080 57.080 57.155 -0.075 RESID 166 (S): CB 64.540 64.540 64.711 -0.171 RESID 166 (S): H 8.570 8.570 8.674 -0.104 RESID 167 (D): HA 4.240 4.240 4.466 -0.226 RESID 167 (D): CA 55.900 55.900 56.346 -0.445 RESID 167 (D): CB 40.350 40.350 40.798 -0.448 RESID 168 (V): N 114.670 114.670 114.073 0.597 RESID 168 (V): HA 4.110 4.110 4.384 -0.274 RESID 168 (V): C 175.330 175.330 175.443 -0.113 RESID 168 (V): CA 60.990 60.990 61.346 -0.356 RESID 168 (V): CB 31.920 31.920 31.387 0.533 RESID 168 (V): H 7.670 7.670 7.437 0.233 RESID 169 (E): N 124.450 124.450 122.140 2.310 RESID 169 (E): HA 3.900 3.900 4.119 -0.219 RESID 169 (E): C 174.200 174.200 175.288 -1.088 RESID 169 (E): CA 57.700 57.700 57.730 -0.030 RESID 169 (E): CB 31.530 31.530 30.470 1.060 RESID 169 (E): H 7.900 7.900 7.690 0.210 RESID 170 (N): N 121.180 121.180 121.588 -0.408 RESID 170 (N): HA 4.810 4.810 4.768 0.042 RESID 170 (N): CA 51.390 51.390 52.343 -0.953 RESID 170 (N): CB 39.120 39.120 39.816 -0.696 RESID 170 (N): H 7.230 7.230 8.069 -0.839 RESID 171 (G): CA 47.640 47.640 47.633 0.007 RESID 172 (T): N 117.710 117.710 117.510 0.200 RESID 172 (T): HA 3.940 3.940 3.989 -0.049 RESID 172 (T): C 175.870 175.870 176.802 -0.932 RESID 172 (T): CA 65.440 65.440 66.943 -1.503 RESID 172 (T): CB 68.690 68.690 68.271 0.419 RESID 172 (T): H 7.810 7.810 8.165 -0.355 RESID 173 (K): N 122.140 122.140 121.929 0.211 RESID 173 (K): HA 4.090 4.090 4.034 0.056 RESID 173 (K): C 179.550 179.550 178.991 0.559 RESID 173 (K): CA 58.490 58.490 59.554 -1.064 RESID 173 (K): CB 32.340 32.340 32.110 0.230 RESID 173 (K): H 8.060 8.060 7.502 0.558 RESID 174 (L): N 121.140 121.140 119.984 1.156 RESID 174 (L): HA 3.880 3.880 3.952 -0.072 RESID 174 (L): C 178.410 178.410 179.204 -0.794 RESID 174 (L): CA 58.160 58.160 58.050 0.110 RESID 174 (L): CB 42.330 42.330 41.830 0.500 RESID 174 (L): H 8.220 8.220 8.069 0.151 RESID 175 (E): N 119.870 119.870 118.699 1.171 RESID 175 (E): HA 3.640 3.640 3.858 -0.218 RESID 175 (E): C 178.860 178.860 179.235 -0.375 RESID 175 (E): CA 60.410 60.410 59.688 0.722 RESID 175 (E): CB 28.870 28.870 29.248 -0.378 RESID 175 (E): H 8.440 8.440 7.928 0.512 RESID 176 (N): N 118.290 118.290 117.332 0.958 RESID 176 (N): HA 4.330 4.330 4.490 -0.160 RESID 176 (N): C 177.110 177.110 177.786 -0.676 RESID 176 (N): CA 55.810 55.810 55.907 -0.097 RESID 176 (N): CB 37.860 37.860 38.052 -0.192 RESID 176 (N): H 8.100 8.100 8.030 0.070 RESID 177 (T): N 119.380 119.380 118.004 1.376 RESID 177 (T): HA 3.880 3.880 4.108 -0.228 RESID 177 (T): C 175.580 175.580 176.645 -1.065 RESID 177 (T): CA 66.790 66.790 66.347 0.443 RESID 177 (T): CB 67.950 67.950 68.454 -0.504 RESID 177 (T): H 8.260 8.260 8.135 0.125 RESID 178 (L): N 121.970 121.970 122.192 -0.222 RESID 178 (L): HA 3.900 3.900 3.993 -0.093 RESID 178 (L): CA 57.640 57.640 58.417 -0.777 RESID 178 (L): CB 40.560 40.560 41.790 -1.230 RESID 178 (L): H 7.850 7.850 7.770 0.080 RESID 179 (Q): N 118.290 118.290 118.605 -0.315 RESID 179 (Q): HA 3.950 3.950 3.919 0.031 RESID 179 (Q): C 178.520 178.520 178.236 0.284 RESID 179 (Q): CA 58.960 58.960 59.370 -0.410 RESID 179 (Q): CB 27.090 27.090 28.417 -1.327 RESID 179 (Q): H 7.930 7.930 7.814 0.116 RESID 180 (D): N 121.570 121.570 120.386 1.184 RESID 180 (D): HA 4.300 4.300 4.369 -0.069 RESID 180 (D): C 179.320 179.320 178.783 0.537 RESID 180 (D): CA 57.470 57.470 57.489 -0.019 RESID 180 (D): CB 39.560 39.560 40.439 -0.879 RESID 180 (D): H 8.450 8.450 8.079 0.371 RESID 181 (I): N 121.280 121.280 120.598 0.682 RESID 181 (I): HA 3.340 3.340 3.629 -0.289 RESID 181 (I): C 179.000 179.000 178.165 0.835 RESID 181 (I): CA 65.760 65.760 65.388 0.372 RESID 181 (I): CB 38.060 38.060 37.881 0.179 RESID 181 (I): H 8.150 8.150 7.743 0.407 RESID 182 (I): N 122.660 122.660 119.770 2.890 RESID 182 (I): HA 3.630 3.630 3.719 -0.089 RESID 182 (I): C 177.360 177.360 178.400 -1.040 RESID 182 (I): CA 66.280 66.280 65.699 0.581 RESID 182 (I): CB 37.650 37.650 37.590 0.060 RESID 182 (I): H 8.330 8.330 7.585 0.745 RESID 183 (Q): N 118.280 118.280 118.162 0.118 RESID 183 (Q): HA 3.700 3.700 4.015 -0.315 RESID 183 (Q): C 177.200 177.200 178.258 -1.058 RESID 183 (Q): CA 58.800 58.800 58.726 0.074 RESID 183 (Q): CB 28.150 28.150 28.589 -0.439 RESID 183 (Q): H 8.500 8.500 7.817 0.683 RESID 184 (E): N 116.240 116.240 118.834 -2.594 RESID 184 (E): HA 3.870 3.870 4.038 -0.168 RESID 184 (E): C 176.710 176.710 178.678 -1.968 RESID 184 (E): CA 58.080 58.080 58.992 -0.912 RESID 184 (E): CB 29.910 29.910 29.901 0.008 RESID 184 (E): H 8.040 8.040 7.949 0.091 RESID 185 (N): N 111.370 111.370 115.208 -3.838 RESID 185 (N): HA 4.450 4.450 4.593 -0.143 RESID 185 (N): C 173.760 173.760 175.373 -1.613 RESID 185 (N): CA 54.800 54.800 53.715 1.085 RESID 185 (N): CB 41.800 41.800 40.012 1.788 RESID 185 (N): H 7.110 7.110 7.669 -0.559 RESID 186 (F): N 117.200 117.200 119.619 -2.419 RESID 186 (F): HA 5.490 5.490 5.035 0.455 RESID 186 (F): CA 52.530 52.530 54.013 -1.482 RESID 186 (F): CB 38.990 38.990 38.396 0.594 RESID 186 (F): H 8.490 8.490 7.999 0.491 RESID 187 (P): HA 4.140 4.140 4.210 -0.070 RESID 187 (P): CA 65.140 65.140 65.788 -0.648 RESID 187 (P): CB 31.470 31.470 31.991 -0.520 RESID 188 (N): HA 4.430 4.430 4.493 -0.063 RESID 188 (N): CA 55.450 55.450 55.710 -0.260 RESID 188 (N): CB 37.420 37.420 37.750 -0.330 RESID 189 (L): N 121.260 121.260 120.352 0.908 RESID 189 (L): HA 4.060 4.060 3.980 0.080 RESID 189 (L): C 178.180 178.180 178.456 -0.276 RESID 189 (L): CA 56.850 56.850 57.724 -0.874 RESID 189 (L): CB 41.830 41.830 41.795 0.035 RESID 189 (L): H 7.710 7.710 7.559 0.151 RESID 190 (A): N 120.060 120.060 120.950 -0.890 RESID 190 (A): HA 4.060 4.060 4.023 0.037 RESID 190 (A): C 178.270 178.270 178.799 -0.529 RESID 190 (A): CA 53.730 53.730 54.860 -1.130 RESID 190 (A): CB 18.650 18.650 18.250 0.400 RESID 190 (A): H 7.790 7.790 7.747 0.043 RESID 191 (R): N 115.850 115.850 117.800 -1.950 RESID 191 (R): HA 4.110 4.110 4.077 0.033 RESID 191 (R): C 177.200 177.200 178.943 -1.743 RESID 191 (R): CA 57.280 57.280 58.572 -1.292 RESID 191 (R): CB 30.360 30.360 30.439 -0.079 RESID 191 (R): H 7.490 7.490 7.783 -0.293 RESID 192 (Q): N 117.100 117.100 117.571 -0.471 RESID 192 (Q): HA 4.110 4.110 4.133 -0.023 RESID 192 (Q): C 175.680 175.680 176.982 -1.302 RESID 192 (Q): CA 56.530 56.530 56.978 -0.448 RESID 192 (Q): CB 29.280 29.280 28.933 0.347 RESID 192 (Q): H 7.740 7.740 7.720 0.020 RESID 193 (A): N 120.830 120.830 119.991 0.839 RESID 193 (A): HA 4.160 4.160 4.008 0.152 RESID 193 (A): CA 52.540 52.540 52.691 -0.152 RESID 193 (A): CB 19.200 19.200 17.134 2.066 RESID 193 (A): H 7.920 7.920 7.945 -0.025 RESID 194 (N): HA 4.560 4.560 4.797 -0.237 RESID 194 (N): CA 53.010 53.010 52.928 0.082 RESID 194 (N): CB 38.280 38.280 39.360 -1.080 RESID 195 (V): N 119.820 119.820 120.714 -0.894 RESID 195 (V): HA 3.890 3.890 4.279 -0.389 RESID 195 (V): C 174.930 174.930 175.789 -0.859 RESID 195 (V): CA 62.620 62.620 61.804 0.816 RESID 195 (V): CB 31.960 31.960 32.314 -0.354 RESID 195 (V): H 8.180 8.180 7.651 0.529 RESID 196 (Q): N 124.940 124.940 127.957 -3.017 RESID 196 (Q): HA 4.470 4.470 4.746 -0.276 RESID 196 (Q): C 175.260 175.260 174.806 0.454 RESID 196 (Q): CA 55.150 55.150 54.504 0.646 RESID 196 (Q): CB 30.410 30.410 30.934 -0.524 RESID 196 (Q): H 8.130 8.130 8.350 -0.220 RESID 197 (I): N 125.340 125.340 125.335 0.005 RESID 197 (I): HA 3.940 3.940 4.059 -0.119 RESID 197 (I): C 175.050 175.050 175.779 -0.729 RESID 197 (I): CA 61.150 61.150 61.098 0.052 RESID 197 (I): CB 39.650 39.650 38.867 0.783 RESID 197 (I): H 8.900 8.900 8.845 0.055 RESID 198 (Q): N 126.980 126.980 125.849 1.131 RESID 198 (Q): HA 4.180 4.180 4.396 -0.216 RESID 198 (Q): C 175.360 175.360 175.600 -0.240 RESID 198 (Q): CA 56.700 56.700 56.710 -0.010 RESID 198 (Q): CB 30.360 30.360 30.271 0.089 RESID 198 (Q): H 9.020 9.020 8.550 0.470 RESID 199 (E): N 116.650 116.650 117.003 -0.353 RESID 199 (E): HA 4.420 4.420 4.597 -0.177 RESID 199 (E): C 172.930 172.930 173.594 -0.664 RESID 199 (E): CA 55.470 55.470 56.231 -0.761 RESID 199 (E): CB 33.650 33.650 32.600 1.050 RESID 199 (E): H 7.570 7.570 7.655 -0.085 RESID 200 (I): N 122.690 122.690 124.051 -1.361 RESID 200 (I): HA 5.050 5.050 4.814 0.236 RESID 200 (I): C 172.540 172.540 174.642 -2.102 RESID 200 (I): CA 59.770 59.770 60.426 -0.656 RESID 200 (I): CB 40.760 40.760 40.544 0.216 RESID 200 (I): H 8.460 8.460 8.656 -0.196 RESID 201 (Q): N 120.700 120.700 122.944 -2.244 RESID 201 (Q): HA 4.550 4.550 4.732 -0.182 RESID 201 (Q): C 174.830 174.830 174.063 0.767 RESID 201 (Q): CA 54.680 54.680 54.188 0.492 RESID 201 (Q): CB 32.480 32.480 33.800 -1.320 RESID 201 (Q): H 8.240 8.240 8.287 -0.047 RESID 202 (R): N 121.290 121.290 120.512 0.778 RESID 202 (R): HA 4.890 4.890 4.713 0.177 RESID 202 (R): C 175.650 175.650 175.798 -0.148 RESID 202 (R): CA 55.380 55.380 55.633 -0.253 RESID 202 (R): CB 30.700 30.700 31.642 -0.942 RESID 202 (R): H 8.790 8.790 8.539 0.251 RESID 203 (T): N 115.260 115.260 117.790 -2.530 RESID 203 (T): HA 4.560 4.560 4.810 -0.250 RESID 203 (T): CA 56.920 56.920 58.596 -1.677 RESID 203 (T): CB 71.090 71.090 70.188 0.902 RESID 203 (T): H 8.110 8.110 8.302 -0.192 RESID 204 (P): HA 4.820 4.820 4.709 0.111 RESID 204 (P): CA 62.930 62.930 62.733 0.198 RESID 204 (P): CB 34.070 34.070 32.897 1.173 RESID 205 (Q): HA 3.870 3.870 3.948 -0.078 RESID 205 (Q): CA 58.040 58.040 59.845 -1.805 RESID 205 (Q): CB 28.940 28.940 28.770 0.170 RESID 206 (R): N 117.790 117.790 117.911 -0.121 RESID 206 (R): HA 4.310 4.310 4.211 0.099 RESID 206 (R): CA 55.110 55.110 56.687 -1.577 RESID 206 (R): CB 31.260 31.260 29.944 1.317 RESID 206 (R): H 7.640 7.640 8.640 -1.000 RESID 207 (Y): HA 4.290 4.290 4.629 -0.339 RESID 207 (Y): CA 57.400 57.400 57.041 0.359 RESID 207 (Y): CB 38.950 38.950 38.269 0.681 RESID 210 (R): CA 58.800 58.800 56.925 1.875 RESID 210 (R): CB 29.770 29.770 31.081 -1.311 RESID 211 (R): CA 55.850 55.850 55.574 0.276 RESID 211 (R): CB 30.960 30.960 31.954 -0.995 RESID 212 (A): HA 4.180 4.180 4.235 -0.055 RESID 212 (A): CA 53.280 53.280 53.311 -0.031 RESID 212 (A): CB 19.420 19.420 19.090 0.330 RESID 213 (T): N 110.780 110.780 113.184 -2.404 RESID 213 (T): HA 4.590 4.590 4.462 0.128 RESID 213 (T): CA 58.410 58.410 59.905 -1.495 RESID 213 (T): CB 69.580 69.580 68.715 0.866 RESID 213 (T): H 7.390 7.390 7.538 -0.148 RESID 214 (P): HA 4.430 4.430 4.416 0.014 RESID 214 (P): CA 62.370 62.370 62.773 -0.404 RESID 214 (P): CB 32.860 32.860 32.364 0.496 RESID 215 (R): N 123.370 123.370 122.309 1.061 RESID 215 (R): HA 4.070 4.070 4.284 -0.214 RESID 215 (R): C 178.150 178.150 176.265 1.885 RESID 215 (R): CA 56.830 56.830 56.551 0.279 RESID 215 (R): CB 31.130 31.130 31.018 0.112 RESID 215 (R): H 9.080 9.080 8.455 0.625 RESID 216 (H): N 122.770 122.770 118.288 4.482 RESID 216 (H): HA 4.680 4.680 4.736 -0.056 RESID 216 (H): CA 55.150 55.150 55.464 -0.314 RESID 216 (H): CB 32.350 32.350 32.259 0.091 RESID 216 (H): H 8.970 8.970 8.334 0.636 RESID 217 (I): N 119.380 119.380 120.962 -1.582 RESID 217 (I): HA 4.560 4.560 4.400 0.160 RESID 217 (I): CA 59.680 59.680 60.865 -1.185 RESID 217 (I): CB 41.330 41.330 39.938 1.392 RESID 217 (I): H 8.240 8.240 8.258 -0.018 RESID 218 (I): N 124.610 124.610 126.790 -2.180 RESID 218 (I): HA 4.890 4.890 4.867 0.023 RESID 218 (I): C 175.090 175.090 174.880 0.210 RESID 218 (I): CA 58.820 58.820 58.340 0.480 RESID 218 (I): CB 39.100 39.100 38.482 0.618 RESID 218 (I): H 8.990 8.990 8.596 0.394 RESID 219 (V): N 125.660 125.660 127.230 -1.570 RESID 219 (V): HA 4.370 4.370 4.374 -0.004 RESID 219 (V): C 173.230 173.230 174.229 -0.999 RESID 219 (V): CA 60.060 60.060 60.846 -0.786 RESID 219 (V): CB 34.560 34.560 33.848 0.712 RESID 219 (V): H 8.790 8.790 8.621 0.169 RESID 220 (R): N 126.240 126.240 127.127 -0.887 RESID 220 (R): HA 4.670 4.670 5.036 -0.366 RESID 220 (R): C 175.790 175.790 174.647 1.143 RESID 220 (R): CA 54.390 54.390 54.374 0.016 RESID 220 (R): CB 32.380 32.380 32.426 -0.046 RESID 220 (R): H 8.640 8.640 8.554 0.086 RESID 221 (F): N 126.560 126.560 126.487 0.073 RESID 221 (F): HA 4.790 4.790 4.760 0.030 RESID 221 (F): C 175.590 175.590 176.385 -0.795 RESID 221 (F): CA 58.290 58.290 58.038 0.252 RESID 221 (F): CB 40.760 40.760 41.498 -0.739 RESID 221 (F): H 9.250 9.250 8.378 0.872 RESID 222 (T): N 114.780 114.780 116.540 -1.760 RESID 222 (T): HA 3.900 3.900 4.164 -0.264 RESID 222 (T): C 174.910 174.910 175.373 -0.463 RESID 222 (T): CA 65.610 65.610 65.582 0.028 RESID 222 (T): CB 68.390 68.390 69.330 -0.940 RESID 222 (T): H 8.290 8.290 8.419 -0.129 RESID 223 (K): N 118.710 118.710 121.542 -2.832 RESID 223 (K): HA 4.740 4.740 4.685 0.055 RESID 223 (K): CA 54.130 54.130 54.767 -0.637 RESID 223 (K): CB 33.910 33.910 34.268 -0.358 RESID 223 (K): H 7.900 7.900 8.100 -0.200 RESID 224 (V): HA 3.800 3.800 3.832 -0.032 RESID 224 (V): CA 65.400 65.400 65.805 -0.405 RESID 224 (V): CB 31.490 31.490 31.610 -0.120 RESID 225 (E): N 120.080 120.080 120.512 -0.432 RESID 225 (E): HA 4.060 4.060 4.007 0.053 RESID 225 (E): C 178.150 178.150 178.594 -0.444 RESID 225 (E): CA 58.950 58.950 59.459 -0.509 RESID 225 (E): CB 28.640 28.640 28.977 -0.337 RESID 225 (E): H 9.190 9.190 8.682 0.508 RESID 226 (M): N 118.130 118.130 118.749 -0.619 RESID 226 (M): HA 3.900 3.900 3.994 -0.094 RESID 226 (M): C 176.870 176.870 177.726 -0.856 RESID 226 (M): CA 57.190 57.190 58.693 -1.503 RESID 226 (M): CB 31.280 31.280 32.188 -0.908 RESID 226 (M): H 7.470 7.470 7.344 0.126 RESID 227 (K): N 119.370 119.370 118.882 0.488 RESID 227 (K): HA 3.390 3.390 3.372 0.018 RESID 227 (K): C 177.370 177.370 178.394 -1.024 RESID 227 (K): CA 59.480 59.480 59.556 -0.076 RESID 227 (K): CB 31.260 31.260 32.084 -0.824 RESID 227 (K): H 6.980 6.980 7.517 -0.537 RESID 228 (E): N 116.640 116.640 118.993 -2.353 RESID 228 (E): HA 3.810 3.810 3.946 -0.136 RESID 228 (E): C 179.260 179.260 178.661 0.599 RESID 228 (E): CA 58.960 58.960 59.530 -0.570 RESID 228 (E): CB 28.920 28.920 29.520 -0.600 RESID 228 (E): H 7.660 7.660 7.763 -0.103 RESID 229 (K): N 118.920 118.920 119.583 -0.663 RESID 229 (K): HA 3.740 3.740 3.911 -0.171 RESID 229 (K): C 179.450 179.450 178.540 0.910 RESID 229 (K): CA 59.730 59.730 58.996 0.734 RESID 229 (K): CB 32.560 32.560 31.909 0.652 RESID 229 (K): H 7.930 7.930 7.631 0.299 RESID 230 (M): N 119.030 119.030 119.435 -0.405 RESID 230 (M): HA 3.480 3.480 3.704 -0.224 RESID 230 (M): C 176.880 176.880 177.938 -1.058 RESID 230 (M): CA 58.520 58.520 58.958 -0.438 RESID 230 (M): CB 31.590 31.590 32.310 -0.720 RESID 230 (M): H 7.740 7.740 7.374 0.366 RESID 231 (L): N 118.880 118.880 119.241 -0.361 RESID 231 (L): HA 3.760 3.760 3.797 -0.037 RESID 231 (L): C 179.130 179.130 178.735 0.395 RESID 231 (L): CA 57.710 57.710 57.892 -0.182 RESID 231 (L): CB 41.520 41.520 41.530 -0.010 RESID 231 (L): H 7.840 7.840 7.749 0.091 RESID 232 (R): N 119.170 119.170 119.387 -0.217 RESID 232 (R): HA 3.770 3.770 3.868 -0.098 RESID 232 (R): C 178.200 178.200 178.124 0.076 RESID 232 (R): CA 59.360 59.360 58.800 0.560 RESID 232 (R): CB 29.720 29.720 29.500 0.220 RESID 232 (R): H 8.080 8.080 7.904 0.176 RESID 233 (A): N 121.390 121.390 120.622 0.768 RESID 233 (A): HA 3.890 3.890 3.948 -0.058 RESID 233 (A): C 180.430 180.430 179.456 0.974 RESID 233 (A): CA 54.560 54.560 54.805 -0.245 RESID 233 (A): CB 16.910 16.910 17.417 -0.507 RESID 233 (A): H 7.580 7.580 7.666 -0.086 RESID 234 (A): N 120.730 120.730 121.433 -0.703 RESID 234 (A): HA 3.950 3.950 4.295 -0.345 RESID 234 (A): C 179.950 179.950 179.508 0.442 RESID 234 (A): CA 55.420 55.420 55.182 0.238 RESID 234 (A): CB 18.890 18.890 18.512 0.378 RESID 234 (A): H 8.000 8.000 7.609 0.391 RESID 235 (R): N 120.080 120.080 118.190 1.890 RESID 235 (R): HA 3.970 3.970 3.951 0.019 RESID 235 (R): C 178.900 178.900 179.085 -0.185 RESID 235 (R): CA 59.090 59.090 59.252 -0.162 RESID 235 (R): CB 29.500 29.500 30.205 -0.705 RESID 235 (R): H 8.140 8.140 7.941 0.199 RESID 236 (E): N 118.410 118.410 118.607 -0.197 RESID 236 (E): HA 3.910 3.910 4.159 -0.249 RESID 236 (E): C 178.010 178.010 178.416 -0.406 RESID 236 (E): CA 58.490 58.490 58.600 -0.110 RESID 236 (E): CB 29.440 29.440 29.499 -0.059 RESID 236 (E): H 8.040 8.040 7.819 0.221 RESID 237 (K): N 118.720 118.720 117.706 1.014 RESID 237 (K): HA 4.200 4.200 4.123 0.077 RESID 237 (K): C 178.260 178.260 178.109 0.151 RESID 237 (K): CA 57.780 57.780 57.590 0.190 RESID 237 (K): CB 33.480 33.480 33.246 0.234 RESID 237 (K): H 7.820 7.820 7.902 -0.082 RESID 238 (G): N 107.260 107.260 106.829 0.431 RESID 238 (G): C 172.950 172.950 173.673 -0.723 RESID 238 (G): CA 46.010 46.010 45.252 0.758 RESID 238 (G): H 8.000 8.000 8.237 -0.237 RESID 239 (R): N 121.760 121.760 120.952 0.808 RESID 239 (R): HA 4.320 4.320 4.504 -0.184 RESID 239 (R): C 173.520 173.520 173.525 -0.005 RESID 239 (R): CA 55.630 55.630 55.399 0.231 RESID 239 (R): CB 31.420 31.420 32.101 -0.681 RESID 239 (R): H 7.410 7.410 7.802 -0.392 RESID 240 (V): N 126.490 126.490 126.451 0.039 RESID 240 (V): HA 4.130 4.130 4.480 -0.350 RESID 240 (V): C 175.120 175.120 174.800 0.320 RESID 240 (V): CA 60.780 60.780 60.351 0.429 RESID 240 (V): CB 33.570 33.570 33.574 -0.004 RESID 240 (V): H 8.800 8.800 8.600 0.200 RESID 241 (T): N 115.050 115.050 117.822 -2.772 RESID 241 (T): HA 5.040 5.040 5.075 -0.035 RESID 241 (T): C 173.640 173.640 173.212 0.428 RESID 241 (T): CA 59.290 59.290 59.702 -0.412 RESID 241 (T): CB 72.630 72.630 71.826 0.804 RESID 241 (T): H 8.880 8.880 8.464 0.416 RESID 242 (L): N 118.610 118.610 124.774 -6.164 RESID 242 (L): HA 4.500 4.500 4.716 -0.216 RESID 242 (L): CA 53.800 53.800 53.700 0.099 RESID 242 (L): CB 43.920 43.920 44.081 -0.162 RESID 242 (L): H 8.760 8.760 8.798 -0.038 RESID 243 (K): HA 3.740 3.740 3.869 -0.129 RESID 243 (K): CA 55.990 55.990 57.558 -1.568 RESID 243 (K): CB 29.030 29.030 30.312 -1.282 RESID 243 (K): H 11.730 11.730 9.283 2.447 RESID 244 (G): N 128.890 128.890 103.952 24.938 RESID 244 (G): C 173.220 173.220 174.108 -0.888 RESID 244 (G): CA 45.100 45.100 45.281 -0.181 RESID 244 (G): H 9.020 9.020 8.352 0.668 RESID 245 (K): N 123.000 123.000 121.759 1.241 RESID 245 (K): HA 4.700 4.700 4.807 -0.107 RESID 245 (K): CA 52.710 52.710 52.991 -0.281 RESID 245 (K): CB 32.510 32.510 33.113 -0.603 RESID 245 (K): H 7.670 7.670 7.654 0.016 RESID 246 (P): HA 4.540 4.540 4.503 0.037 RESID 246 (P): CA 63.570 63.570 62.775 0.795 RESID 246 (P): CB 32.180 32.180 31.907 0.274 RESID 247 (I): N 119.200 119.200 118.046 1.154 RESID 247 (I): HA 4.580 4.580 4.626 -0.046 RESID 247 (I): C 173.710 173.710 174.055 -0.345 RESID 247 (I): CA 59.500 59.500 59.164 0.336 RESID 247 (I): CB 41.630 41.630 41.778 -0.148 RESID 247 (I): H 8.420 8.420 8.268 0.151 RESID 248 (R): N 117.120 117.120 119.039 -1.919 RESID 248 (R): HA 4.690 4.690 4.849 -0.159 RESID 248 (R): C 173.680 173.680 174.547 -0.867 RESID 248 (R): CA 54.840 54.840 54.721 0.119 RESID 248 (R): CB 34.000 34.000 33.666 0.334 RESID 248 (R): H 8.410 8.410 8.280 0.130 RESID 249 (L): N 125.160 125.160 124.359 0.801 RESID 249 (L): HA 5.240 5.240 5.311 -0.071 RESID 249 (L): C 175.560 175.560 177.023 -1.463 RESID 249 (L): CA 53.990 53.990 53.940 0.050 RESID 249 (L): CB 44.060 44.060 44.311 -0.251 RESID 249 (L): H 8.660 8.660 8.643 0.017 RESID 250 (T): N 116.470 116.470 115.526 0.944 RESID 250 (T): HA 4.580 4.580 4.747 -0.167 RESID 250 (T): C 171.980 171.980 172.864 -0.884 RESID 250 (T): CA 59.370 59.370 60.374 -1.004 RESID 250 (T): CB 70.790 70.790 71.249 -0.459 RESID 250 (T): H 8.860 8.860 8.629 0.231 RESID 251 (V): N 117.290 117.290 116.547 0.743 RESID 251 (V): HA 4.550 4.550 4.437 0.113 RESID 251 (V): C 174.770 174.770 174.861 -0.091 RESID 251 (V): CA 60.910 60.910 60.702 0.208 RESID 251 (V): CB 33.870 33.870 33.202 0.668 RESID 251 (V): H 8.070 8.070 8.210 -0.140 RESID 252 (D): HA 4.300 4.300 4.768 -0.468 RESID 252 (D): CA 55.800 55.800 52.932 2.868 RESID 252 (D): CB 42.700 42.700 42.289 0.411 RESID 254 (S): HA 4.280 4.280 4.637 -0.357 RESID 254 (S): CA 57.590 57.590 57.569 0.021 RESID 254 (S): CB 63.810 63.810 64.253 -0.443 RESID 255 (A): HA 4.000 4.000 4.159 -0.159 RESID 255 (A): CA 55.220 55.220 54.662 0.558 RESID 255 (A): CB 18.000 18.000 18.669 -0.669 RESID 256 (E): N 118.420 118.420 118.089 0.331 RESID 256 (E): HA 3.960 3.960 3.989 -0.029 RESID 256 (E): C 179.050 179.050 178.893 0.157 RESID 256 (E): CA 59.690 59.690 59.537 0.153 RESID 256 (E): CB 28.920 28.920 29.187 -0.267 RESID 256 (E): H 8.770 8.770 8.768 0.002 RESID 257 (T): N 119.340 119.340 116.450 2.890 RESID 257 (T): HA 3.900 3.900 4.019 -0.119 RESID 257 (T): C 175.990 175.990 176.631 -0.641 RESID 257 (T): CA 65.720 65.720 66.541 -0.821 RESID 257 (T): CB 67.970 67.970 68.285 -0.315 RESID 257 (T): H 7.980 7.980 7.613 0.367 RESID 258 (L): N 122.650 122.650 121.377 1.273 RESID 258 (L): HA 3.790 3.790 3.897 -0.107 RESID 258 (L): CA 58.310 58.310 58.113 0.197 RESID 258 (L): CB 41.480 41.480 41.163 0.317 RESID 258 (L): H 8.270 8.270 7.639 0.631 RESID 259 (Q): N 119.290 119.290 118.822 0.468 RESID 259 (Q): HA 3.920 3.920 3.886 0.034 RESID 259 (Q): C 177.610 177.610 178.217 -0.607 RESID 259 (Q): CA 58.590 58.590 59.057 -0.467 RESID 259 (Q): CB 27.590 27.590 28.679 -1.089 RESID 259 (Q): H 8.080 8.080 7.735 0.345 RESID 260 (A): N 122.190 122.190 122.347 -0.157 RESID 260 (A): HA 3.960 3.960 3.940 0.020 RESID 260 (A): C 180.380 180.380 179.899 0.481 RESID 260 (A): CA 54.920 54.920 55.206 -0.286 RESID 260 (A): CB 18.150 18.150 18.122 0.028 RESID 260 (A): H 7.850 7.850 8.156 -0.306 RESID 261 (R): N 116.960 116.960 117.209 -0.249 RESID 261 (R): HA 3.840 3.840 4.212 -0.372 RESID 261 (R): C 179.040 179.040 178.487 0.553 RESID 261 (R): CA 60.420 60.420 58.790 1.630 RESID 261 (R): CB 29.720 29.720 30.052 -0.332 RESID 261 (R): H 8.160 8.160 7.788 0.372 RESID 262 (R): N 120.630 120.630 117.491 3.139 RESID 262 (R): HA 3.950 3.950 4.145 -0.195 RESID 262 (R): C 179.880 179.880 179.351 0.529 RESID 262 (R): CA 59.210 59.210 58.790 0.420 RESID 262 (R): CB 29.950 29.950 30.197 -0.247 RESID 262 (R): H 7.950 7.950 7.664 0.286 RESID 263 (E): N 119.350 119.350 119.949 -0.599 RESID 263 (E): HA 3.920 3.920 4.013 -0.093 RESID 263 (E): C 178.200 178.200 179.060 -0.860 RESID 263 (E): CA 58.360 58.360 59.152 -0.792 RESID 263 (E): CB 29.510 29.510 28.978 0.532 RESID 263 (E): H 8.030 8.030 7.949 0.081 RESID 264 (W): N 115.540 115.540 120.586 -5.046 RESID 264 (W): HA 4.890 4.890 4.601 0.289 RESID 264 (W): C 177.050 177.050 177.827 -0.777 RESID 264 (W): CA 57.260 57.260 57.989 -0.729 RESID 264 (W): CB 31.870 31.870 28.889 2.981 RESID 264 (W): H 7.450 7.450 8.119 -0.669 RESID 265 (G): N 107.210 107.210 108.542 -1.332 RESID 265 (G): C 172.760 172.760 173.338 -0.578 RESID 265 (G): CA 49.140 49.140 47.961 1.179 RESID 265 (G): H 7.900 7.900 8.050 -0.150 RESID 266 (P): HA 4.260 4.260 4.216 0.044 RESID 266 (P): CA 65.730 65.730 65.860 -0.130 RESID 266 (P): CB 32.060 32.060 31.371 0.689 RESID 267 (I): N 117.340 117.340 117.369 -0.029 RESID 267 (I): HA 3.380 3.380 3.658 -0.278 RESID 267 (I): C 176.360 176.360 177.905 -1.545 RESID 267 (I): CA 65.110 65.110 65.091 0.019 RESID 267 (I): CB 38.850 38.850 37.985 0.865 RESID 267 (I): H 7.610 7.610 7.774 -0.164 RESID 268 (F): N 120.580 120.580 119.882 0.698 RESID 268 (F): HA 3.420 3.420 3.942 -0.522 RESID 268 (F): C 176.540 176.540 177.356 -0.816 RESID 268 (F): CA 62.420 62.420 62.423 -0.004 RESID 268 (F): CB 39.860 39.860 39.185 0.675 RESID 268 (F): H 8.980 8.980 8.216 0.764 RESID 269 (N): N 115.760 115.760 118.248 -2.488 RESID 269 (N): HA 4.300 4.300 4.474 -0.174 RESID 269 (N): C 177.910 177.910 177.711 0.199 RESID 269 (N): CA 56.450 56.450 56.586 -0.136 RESID 269 (N): CB 37.830 37.830 38.490 -0.660 RESID 269 (N): H 8.610 8.610 8.034 0.576 RESID 270 (I): N 121.250 121.250 120.497 0.753 RESID 270 (I): HA 3.700 3.700 3.563 0.137 RESID 270 (I): C 177.420 177.420 177.886 -0.466 RESID 270 (I): CA 64.800 64.800 65.663 -0.863 RESID 270 (I): CB 38.770 38.770 37.845 0.925 RESID 270 (I): H 7.270 7.270 7.814 -0.544 RESID 271 (L): N 116.960 116.960 119.635 -2.675 RESID 271 (L): HA 3.600 3.600 3.450 0.150 RESID 271 (L): C 178.810 178.810 178.691 0.119 RESID 271 (L): CA 57.030 57.030 57.875 -0.845 RESID 271 (L): CB 41.110 41.110 41.042 0.068 RESID 271 (L): H 7.720 7.720 7.711 0.009 RESID 272 (K): N 120.260 120.260 119.305 0.955 RESID 272 (K): HA 3.730 3.730 3.798 -0.068 RESID 272 (K): C 180.550 180.550 178.951 1.599 RESID 272 (K): CA 58.460 58.460 59.098 -0.638 RESID 272 (K): CB 32.090 32.090 31.763 0.327 RESID 272 (K): H 8.610 8.610 7.605 1.005 RESID 273 (E): N 120.800 120.800 119.057 1.743 RESID 273 (E): HA 3.980 3.980 4.091 -0.111 RESID 273 (E): C 177.290 177.290 178.421 -1.131 RESID 273 (E): CA 58.640 58.640 58.901 -0.261 RESID 273 (E): CB 29.340 29.340 29.548 -0.208 RESID 273 (E): H 7.810 7.810 7.801 0.009 RESID 274 (K): N 114.830 114.830 116.436 -1.606 RESID 274 (K): HA 4.330 4.330 4.398 -0.068 RESID 274 (K): C 174.790 174.790 175.707 -0.917 RESID 274 (K): CA 53.880 53.880 55.551 -1.671 RESID 274 (K): CB 30.630 30.630 31.955 -1.325 RESID 274 (K): H 7.330 7.330 7.569 -0.239 RESID 275 (N): N 111.200 111.200 114.913 -3.713 RESID 275 (N): HA 4.670 4.670 4.419 0.251 RESID 275 (N): C 175.200 175.200 174.991 0.209 RESID 275 (N): CA 54.950 54.950 54.585 0.365 RESID 275 (N): CB 36.180 36.180 35.992 0.188 RESID 275 (N): H 7.540 7.540 8.051 -0.511 RESID 276 (F): N 114.500 114.500 115.842 -1.342 RESID 276 (F): HA 4.380 4.380 4.470 -0.090 RESID 276 (F): C 173.570 173.570 175.548 -1.978 RESID 276 (F): CA 59.210 59.210 58.472 0.738 RESID 276 (F): CB 39.000 39.000 40.124 -1.124 RESID 276 (F): H 8.180 8.180 8.299 -0.119 RESID 277 (Q): N 112.830 112.830 114.150 -1.320 RESID 277 (Q): HA 3.840 3.840 4.018 -0.178 RESID 277 (Q): C 171.830 171.830 173.443 -1.613 RESID 277 (Q): CA 55.610 55.610 55.492 0.118 RESID 277 (Q): CB 26.720 26.720 26.552 0.168 RESID 277 (Q): H 8.530 8.530 8.427 0.103 RESID 278 (P): HA 5.360 5.360 4.744 0.616 RESID 278 (P): CA 61.730 61.730 62.618 -0.888 RESID 278 (P): CB 33.230 33.230 32.170 1.060 RESID 279 (R): N 118.070 118.070 121.875 -3.805 RESID 279 (R): HA 4.640 4.640 5.152 -0.512 RESID 279 (R): C 174.520 174.520 174.695 -0.175 RESID 279 (R): CA 55.320 55.320 54.651 0.669 RESID 279 (R): CB 34.640 34.640 34.931 -0.291 RESID 279 (R): H 8.750 8.750 8.719 0.031 RESID 280 (I): N 123.850 123.850 122.608 1.242 RESID 280 (I): HA 4.950 4.950 5.083 -0.133 RESID 280 (I): C 175.550 175.550 176.205 -0.655 RESID 280 (I): CA 58.940 58.940 59.023 -0.083 RESID 280 (I): CB 38.190 38.190 39.435 -1.246 RESID 280 (I): H 8.650 8.650 8.568 0.082 RESID 281 (S): N 122.920 122.920 120.579 2.341 RESID 281 (S): HA 4.720 4.720 4.850 -0.130 RESID 281 (S): C 172.570 172.570 172.907 -0.337 RESID 281 (S): CA 56.560 56.560 56.752 -0.191 RESID 281 (S): CB 65.420 65.420 66.333 -0.913 RESID 281 (S): H 9.020 9.020 8.398 0.622 RESID 282 (Y): N 122.550 122.550 124.742 -2.192 RESID 282 (Y): HA 4.400 4.400 4.363 0.037 RESID 282 (Y): CA 56.580 56.580 57.508 -0.927 RESID 282 (Y): CB 38.910 38.910 38.744 0.166 RESID 282 (Y): H 8.570 8.570 8.761 -0.191 RESID 283 (P): HA 3.340 3.340 3.081 0.259 RESID 283 (P): CA 64.280 64.280 64.091 0.189 RESID 283 (P): CB 32.320 32.320 31.743 0.577 RESID 284 (A): N 124.960 124.960 116.497 8.463 RESID 284 (A): HA 4.180 4.180 4.435 -0.255 RESID 284 (A): C 175.250 175.250 175.564 -0.314 RESID 284 (A): CA 51.420 51.420 51.542 -0.122 RESID 284 (A): CB 19.180 19.180 19.116 0.064 RESID 284 (A): H 8.100 8.100 7.830 0.270 RESID 285 (K): N 121.790 121.790 119.688 2.102 RESID 285 (K): HA 4.690 4.690 4.347 0.343 RESID 285 (K): C 175.310 175.310 174.849 0.461 RESID 285 (K): CA 55.780 55.780 55.949 -0.169 RESID 285 (K): CB 34.010 34.010 34.269 -0.259 RESID 285 (K): H 8.730 8.730 7.868 0.862 RESID 286 (L): N 126.910 126.910 125.269 1.641 RESID 286 (L): HA 4.580 4.580 4.522 0.058 RESID 286 (L): C 174.700 174.700 174.431 0.269 RESID 286 (L): CA 53.480 53.480 53.343 0.138 RESID 286 (L): CB 42.570 42.570 44.220 -1.650 RESID 286 (L): H 8.050 8.050 8.047 0.003 RESID 287 (S): N 120.460 120.460 120.654 -0.194 RESID 287 (S): HA 5.560 5.560 5.111 0.449 RESID 287 (S): C 173.680 173.680 172.856 0.824 RESID 287 (S): CA 55.410 55.410 56.225 -0.815 RESID 287 (S): CB 67.210 67.210 65.699 1.511 RESID 287 (S): H 9.060 9.060 8.455 0.605 RESID 288 (F): N 111.780 111.780 116.660 -4.880 RESID 288 (F): HA 4.530 4.530 5.177 -0.647 RESID 288 (F): C 171.680 171.680 172.947 -1.267 RESID 288 (F): CA 56.800 56.800 56.351 0.449 RESID 288 (F): CB 38.220 38.220 41.420 -3.200 RESID 288 (F): H 7.750 7.750 7.801 -0.051 RESID 289 (I): N 119.320 119.320 120.568 -1.248 RESID 289 (I): HA 4.360 4.360 4.671 -0.311 RESID 289 (I): C 175.550 175.550 175.176 0.374 RESID 289 (I): CA 60.320 60.320 60.777 -0.457 RESID 289 (I): CB 38.140 38.140 39.396 -1.256 RESID 289 (I): H 8.550 8.550 8.143 0.407 RESID 290 (S): N 121.440 121.440 121.712 -0.272 RESID 290 (S): HA 4.760 4.760 4.810 -0.050 RESID 290 (S): C 174.610 174.610 174.569 0.041 RESID 290 (S): CA 57.140 57.140 57.294 -0.154 RESID 290 (S): CB 64.890 64.890 66.555 -1.665 RESID 290 (S): H 8.730 8.730 8.529 0.201 RESID 291 (E): N 126.070 126.070 122.362 3.708 RESID 291 (E): HA 3.790 3.790 3.965 -0.175 RESID 291 (E): C 176.830 176.830 176.056 0.774 RESID 291 (E): CA 57.190 57.190 57.278 -0.088 RESID 291 (E): CB 26.810 26.810 28.686 -1.876 RESID 291 (E): H 9.370 9.370 9.201 0.169 RESID 292 (G): N 128.350 128.350 102.992 25.358 RESID 292 (G): CA 45.340 45.340 44.903 0.437 RESID 292 (G): H 8.380 8.380 8.020 0.360 RESID 293 (E): N 119.970 119.970 120.988 -1.018 RESID 293 (E): HA 4.580 4.580 4.723 -0.143 RESID 293 (E): C 173.900 173.900 175.135 -1.235 RESID 293 (E): CA 53.980 53.980 54.440 -0.460 RESID 293 (E): CB 33.360 33.360 32.252 1.109 RESID 293 (E): H 7.670 7.670 8.187 -0.517 RESID 294 (I): N 122.950 122.950 122.456 0.494 RESID 294 (I): HA 3.830 3.830 4.406 -0.576 RESID 294 (I): C 174.750 174.750 176.255 -1.505 RESID 294 (I): CA 61.490 61.490 60.842 0.648 RESID 294 (I): CB 37.700 37.700 38.523 -0.823 RESID 294 (I): H 8.330 8.330 8.498 -0.168 RESID 295 (K): N 127.810 127.810 126.794 1.016 RESID 295 (K): HA 4.090 4.090 4.521 -0.431 RESID 295 (K): C 173.440 173.440 174.121 -0.681 RESID 295 (K): CA 52.560 52.560 54.237 -1.677 RESID 295 (K): CB 34.220 34.220 35.382 -1.162 RESID 295 (K): H 8.050 8.050 7.955 0.095 RESID 296 (Y): N 116.060 116.060 119.259 -3.199 RESID 296 (Y): HA 4.570 4.570 4.793 -0.223 RESID 296 (Y): C 175.320 175.320 175.177 0.143 RESID 296 (Y): CA 56.590 56.590 56.608 -0.018 RESID 296 (Y): CB 41.950 41.950 41.490 0.460 RESID 296 (Y): H 7.500 7.500 7.994 -0.494 RESID 297 (F): N 117.800 117.800 119.272 -1.472 RESID 297 (F): HA 4.600 4.600 4.862 -0.262 RESID 297 (F): C 175.140 175.140 175.023 0.117 RESID 297 (F): CA 57.200 57.200 57.112 0.088 RESID 297 (F): CB 41.890 41.890 41.897 -0.007 RESID 297 (F): H 9.210 9.210 8.639 0.571 RESID 298 (I): N 120.690 120.690 120.852 -0.162 RESID 298 (I): HA 4.230 4.230 4.216 0.014 RESID 298 (I): C 174.580 174.580 175.649 -1.069 RESID 298 (I): CA 62.530 62.530 63.149 -0.619 RESID 298 (I): CB 38.650 38.650 39.064 -0.414 RESID 298 (I): H 8.070 8.070 8.552 -0.482 RESID 299 (D): N 114.350 114.350 119.331 -4.981 RESID 299 (D): HA 4.580 4.580 5.010 -0.430 RESID 299 (D): C 175.880 175.880 176.948 -1.068 RESID 299 (D): CA 52.640 52.640 52.621 0.019 RESID 299 (D): CB 42.550 42.550 43.653 -1.103 RESID 299 (D): H 7.600 7.600 7.896 -0.296 RESID 300 (K): N 118.010 118.010 122.726 -4.716 RESID 300 (K): HA 3.800 3.800 3.951 -0.151 RESID 300 (K): C 178.380 178.380 178.581 -0.201 RESID 300 (K): CA 60.200 60.200 59.883 0.317 RESID 300 (K): CB 32.770 32.770 32.422 0.348 RESID 300 (K): H 8.440 8.440 8.813 -0.373 RESID 301 (Q): N 121.140 121.140 117.242 3.898 RESID 301 (Q): HA 3.750 3.750 4.029 -0.279 RESID 301 (Q): C 177.530 177.530 178.313 -0.783 RESID 301 (Q): CA 59.010 59.010 58.362 0.648 RESID 301 (Q): CB 27.190 27.190 28.074 -0.884 RESID 301 (Q): H 8.310 8.310 7.881 0.429 RESID 302 (M): N 118.760 118.760 119.009 -0.249 RESID 302 (M): HA 4.360 4.360 4.298 0.062 RESID 302 (M): C 179.810 179.810 178.651 1.159 RESID 302 (M): CA 59.070 59.070 58.711 0.359 RESID 302 (M): CB 33.320 33.320 32.567 0.753 RESID 302 (M): H 8.570 8.570 7.712 0.858 RESID 303 (L): N 120.450 120.450 120.062 0.388 RESID 303 (L): HA 4.020 4.020 3.458 0.562 RESID 303 (L): CA 57.170 57.170 57.800 -0.630 RESID 303 (L): CB 41.060 41.060 41.302 -0.242 RESID 303 (L): H 7.450 7.450 7.375 0.074 RESID 304 (R): N 121.480 121.480 119.561 1.919 RESID 304 (R): HA 3.770 3.770 3.886 -0.116 RESID 304 (R): C 178.660 178.660 178.239 0.421 RESID 304 (R): CA 60.550 60.550 59.991 0.559 RESID 304 (R): CB 30.120 30.120 29.910 0.210 RESID 304 (R): H 8.800 8.800 7.799 1.001 RESID 305 (D): N 118.130 118.130 118.943 -0.813 RESID 305 (D): HA 4.280 4.280 4.377 -0.097 RESID 305 (D): C 178.250 178.250 178.063 0.187 RESID 305 (D): CA 57.360 57.360 57.182 0.178 RESID 305 (D): CB 40.250 40.250 40.457 -0.207 RESID 305 (D): H 8.250 8.250 7.873 0.377 RESID 306 (F): N 121.250 121.250 119.535 1.715 RESID 306 (F): HA 4.330 4.330 4.389 -0.059 RESID 306 (F): CA 60.980 60.980 60.858 0.122 RESID 306 (F): CB 41.100 41.100 39.968 1.132 RESID 306 (F): H 7.680 7.680 7.814 -0.134 RESID 307 (V): N 110.960 110.960 116.533 -5.573 RESID 307 (V): HA 3.750 3.750 3.475 0.275 RESID 307 (V): C 176.940 176.940 177.857 -0.917 RESID 307 (V): CA 63.940 63.940 65.886 -1.946 RESID 307 (V): CB 31.170 31.170 31.365 -0.195 RESID 307 (V): H 8.370 8.370 8.149 0.221 RESID 308 (T): N 114.140 114.140 112.900 1.240 RESID 308 (T): HA 3.670 3.670 4.017 -0.347 RESID 308 (T): C 175.240 175.240 175.749 -0.509 RESID 308 (T): CA 66.450 66.450 65.096 1.354 RESID 308 (T): CB 69.140 69.140 68.655 0.485 RESID 308 (T): H 7.520 7.520 7.865 -0.345 RESID 309 (T): N 106.190 106.190 111.984 -5.794 RESID 309 (T): HA 4.380 4.380 4.405 -0.025 RESID 309 (T): CA 60.830 60.830 61.727 -0.897 RESID 309 (T): CB 68.580 68.580 69.873 -1.293 RESID 309 (T): H 6.740 6.740 7.597 -0.857 RESID 310 (R): N 123.090 123.090 122.430 0.660 RESID 310 (R): HA 4.730 4.730 4.776 -0.046 RESID 310 (R): C 173.670 173.670 174.103 -0.433 RESID 310 (R): CA 53.070 53.070 54.043 -0.973 RESID 310 (R): CB 31.480 31.480 31.341 0.139 RESID 310 (R): H 7.290 7.290 7.920 -0.630 RESID 311 (P): HA 4.010 4.010 4.187 -0.177 RESID 311 (P): CA 65.900 65.900 65.738 0.162 RESID 311 (P): CB 32.260 32.260 31.755 0.505 RESID 312 (A): HA 3.950 3.950 4.102 -0.152 RESID 312 (A): CA 55.080 55.080 54.983 0.097 RESID 312 (A): CB 17.890 17.890 18.380 -0.490 RESID 313 (L): N 119.020 119.020 119.697 -0.677 RESID 313 (L): HA 3.960 3.960 4.025 -0.065 RESID 313 (L): C 178.170 178.170 178.290 -0.120 RESID 313 (L): CA 56.670 56.670 57.584 -0.915 RESID 313 (L): CB 42.860 42.860 41.894 0.966 RESID 313 (L): H 7.290 7.290 7.894 -0.604 RESID 314 (K): N 120.940 120.940 120.062 0.878 RESID 314 (K): HA 3.350 3.350 3.797 -0.447 RESID 314 (K): C 177.990 177.990 178.474 -0.484 RESID 314 (K): CA 60.450 60.450 60.285 0.165 RESID 314 (K): CB 31.270 31.270 32.207 -0.937 RESID 314 (K): H 8.420 8.420 7.639 0.781 RESID 315 (E): N 115.500 115.500 119.193 -3.693 RESID 315 (E): HA 3.880 3.880 4.006 -0.126 RESID 315 (E): C 178.490 178.490 179.112 -0.622 RESID 315 (E): CA 58.770 58.770 59.192 -0.422 RESID 315 (E): CB 29.200 29.200 29.658 -0.458 RESID 315 (E): H 7.770 7.770 7.726 0.044 RESID 316 (L): N 116.930 116.930 119.779 -2.849 RESID 316 (L): HA 4.060 4.060 4.039 0.021 RESID 316 (L): C 179.160 179.160 178.714 0.446 RESID 316 (L): CA 56.930 56.930 57.681 -0.751 RESID 316 (L): CB 43.100 43.100 42.303 0.797 RESID 316 (L): H 7.140 7.140 7.518 -0.378 RESID 317 (L): N 113.750 113.750 116.173 -2.423 RESID 317 (L): HA 4.330 4.330 4.189 0.141 RESID 317 (L): C 176.930 176.930 178.031 -1.101 RESID 317 (L): CA 54.360 54.360 55.524 -1.164 RESID 317 (L): CB 43.060 43.060 41.515 1.545 RESID 317 (L): H 7.600 7.600 7.835 -0.235 RESID 318 (K): N 119.880 119.880 121.218 -1.338 RESID 318 (K): HA 3.790 3.790 3.767 0.023 RESID 318 (K): C 177.570 177.570 178.362 -0.792 RESID 318 (K): CA 60.640 60.640 60.430 0.210 RESID 318 (K): CB 31.770 31.770 32.128 -0.358 RESID 318 (K): H 7.750 7.750 8.229 -0.479 RESID 319 (E): N 118.990 118.990 116.569 2.421 RESID 319 (E): HA 4.110 4.110 4.089 0.021 RESID 319 (E): C 179.240 179.240 177.333 1.907 RESID 319 (E): CA 58.860 58.860 58.317 0.543 RESID 319 (E): CB 28.880 28.880 29.363 -0.483 RESID 319 (E): H 8.110 8.110 8.703 -0.593 RESID 320 (A): N 122.960 122.960 121.049 1.911 RESID 320 (A): HA 4.080 4.080 4.191 -0.111 RESID 320 (A): C 178.910 178.910 179.301 -0.391 RESID 320 (A): CA 53.900 53.900 54.340 -0.440 RESID 320 (A): CB 18.470 18.470 18.978 -0.508 RESID 320 (A): H 8.080 8.080 7.365 0.715 RESID 321 (L): N 115.230 115.230 115.841 -0.611 RESID 321 (L): HA 4.220 4.220 4.091 0.129 RESID 321 (L): C 175.960 175.960 176.821 -0.861 RESID 321 (L): CA 54.110 54.110 55.685 -1.575 RESID 321 (L): CB 42.890 42.890 42.467 0.423 RESID 321 (L): H 7.950 7.950 7.852 0.098 RESID 322 (N): N 118.980 118.980 116.323 2.657 RESID 322 (N): HA 4.450 4.450 4.344 0.106 RESID 322 (N): CA 53.940 53.940 53.935 0.005 RESID 322 (N): CB 37.720 37.720 37.486 0.235 RESID 322 (N): H 7.790 7.790 7.780 0.010 RESID 323 (M): CA 56.300 56.300 58.254 -1.954 RESID 323 (M): CB 32.660 32.660 33.027 -0.367 RESID 324 (E): N 120.680 120.680 119.241 1.439 RESID 324 (E): HA 4.110 4.110 4.242 -0.132 RESID 324 (E): CA 56.550 56.550 56.107 0.443 RESID 324 (E): CB 29.550 29.550 30.194 -0.644 RESID 324 (E): H 8.420 8.420 8.052 0.368 RESID 325 (R): CA 55.770 55.770 56.902 -1.132 RESID 325 (R): CB 30.930 30.930 30.499 0.431 RESID 326 (N): N 124.770 124.770 121.573 3.197 RESID 326 (N): CA 54.590 54.590 53.010 1.580 RESID 326 (N): H 7.990 7.990 8.431 -0.441 RESID 327 (N): HA 4.580 4.580 4.783 -0.203 RESID 327 (N): CA 53.390 53.390 52.695 0.695 RESID 327 (N): CB 38.720 38.720 38.502 0.218 RESID 328 (R): N 125.770 125.770 119.838 5.932 RESID 328 (R): HA 4.010 4.010 3.948 0.062 RESID 328 (R): CA 57.290 57.290 57.841 -0.551 RESID 328 (R): CB 31.260 31.260 30.059 1.201 RESID 328 (R): H 7.780 7.780 8.174 -0.394 N HA C CA CB H RESID 157 (N): ----- -0.708 1.272 -0.205 -2.276 ----- RESID 158 (L): -0.699 -0.185 ----- 1.133 -1.969 -0.223 RESID 159 (R): ----- 0.576 -0.301 -0.893 1.595 ----- RESID 160 (L): -4.735 0.273 2.115 -1.177 -1.525 0.995 RESID 161 (I): 1.469 -0.262 0.239 0.989 0.703 0.765 RESID 162 (G): 1.906 ----- 0.795 -0.233 ----- 0.243 RESID 163 (V): 4.129 -0.503 ----- 1.051 -1.525 0.876 RESID 164 (P): ----- -0.333 ----- 0.881 -0.014 ----- RESID 165 (E): 3.876 -0.178 -0.503 0.341 -0.826 0.241 RESID 166 (S): 0.085 -0.189 ----- -0.075 -0.171 -0.104 RESID 167 (D): ----- -0.226 ----- -0.445 -0.448 ----- RESID 168 (V): 0.597 -0.274 -0.113 -0.356 0.533 0.233 RESID 169 (E): 2.310 -0.219 -1.088 -0.030 1.060 0.210 RESID 170 (N): -0.408 0.042 ----- -0.953 -0.696 -0.839 RESID 171 (G): ----- ----- ----- 0.007 ----- ----- RESID 172 (T): 0.200 -0.049 -0.932 -1.503 0.419 -0.355 RESID 173 (K): 0.211 0.056 0.559 -1.064 0.230 0.558 RESID 174 (L): 1.156 -0.072 -0.794 0.110 0.500 0.151 RESID 175 (E): 1.171 -0.218 -0.375 0.722 -0.378 0.512 RESID 176 (N): 0.958 -0.160 -0.676 -0.097 -0.192 0.070 RESID 177 (T): 1.376 -0.228 -1.065 0.443 -0.504 0.125 RESID 178 (L): -0.222 -0.093 ----- -0.777 -1.230 0.080 RESID 179 (Q): -0.315 0.031 0.284 -0.410 -1.327 0.116 RESID 180 (D): 1.184 -0.069 0.537 -0.019 -0.879 0.371 RESID 181 (I): 0.682 -0.289 0.835 0.372 0.179 0.407 RESID 182 (I): 2.890 -0.089 -1.040 0.581 0.060 0.745 RESID 183 (Q): 0.118 -0.315 -1.058 0.074 -0.439 0.683 RESID 184 (E): -2.594 -0.168 -1.968 -0.912 0.008 0.091 RESID 185 (N): -3.838 -0.143 -1.613 1.085 1.788 -0.559 RESID 186 (F): -2.419 0.455 ----- -1.482 0.594 0.491 RESID 187 (P): ----- -0.070 ----- -0.648 -0.520 ----- RESID 188 (N): ----- -0.063 ----- -0.260 -0.330 ----- RESID 189 (L): 0.908 0.080 -0.276 -0.874 0.035 0.151 RESID 190 (A): -0.890 0.037 -0.529 -1.130 0.400 0.043 RESID 191 (R): -1.950 0.033 -1.743 -1.292 -0.079 -0.293 RESID 192 (Q): -0.471 -0.023 -1.302 -0.448 0.347 0.020 RESID 193 (A): 0.839 0.152 ----- -0.152 2.066 -0.025 RESID 194 (N): ----- -0.237 ----- 0.082 -1.080 ----- RESID 195 (V): -0.894 -0.389 -0.859 0.816 -0.354 0.529 RESID 196 (Q): -3.017 -0.276 0.454 0.646 -0.524 -0.220 RESID 197 (I): 0.005 -0.119 -0.729 0.052 0.783 0.055 RESID 198 (Q): 1.131 -0.216 -0.240 -0.010 0.089 0.470 RESID 199 (E): -0.353 -0.177 -0.664 -0.761 1.050 -0.085 RESID 200 (I): -1.361 0.236 -2.102 -0.656 0.216 -0.196 RESID 201 (Q): -2.244 -0.182 0.767 0.492 -1.320 -0.047 RESID 202 (R): 0.778 0.177 -0.148 -0.253 -0.942 0.251 RESID 203 (T): -2.530 -0.250 ----- -1.677 0.902 -0.192 RESID 204 (P): ----- 0.111 ----- 0.198 1.173 ----- RESID 205 (Q): ----- -0.078 ----- -1.805 0.170 ----- RESID 206 (R): -0.121 0.099 ----- -1.577 1.317 -1.000 RESID 207 (Y): ----- -0.339 ----- 0.359 0.681 ----- RESID 210 (R): ----- ----- ----- 1.875 -1.311 ----- RESID 211 (R): ----- ----- ----- 0.276 -0.995 ----- RESID 212 (A): ----- -0.055 ----- -0.031 0.330 ----- RESID 213 (T): -2.404 0.128 ----- -1.495 0.866 -0.148 RESID 214 (P): ----- 0.014 ----- -0.404 0.496 ----- RESID 215 (R): 1.061 -0.214 1.885 0.279 0.112 0.625 RESID 216 (H): 4.482 -0.056 ----- -0.314 0.091 0.636 RESID 217 (I): -1.582 0.160 ----- -1.185 1.392 -0.018 RESID 218 (I): -2.180 0.023 0.210 0.480 0.618 0.394 RESID 219 (V): -1.570 -0.004 -0.999 -0.786 0.712 0.169 RESID 220 (R): -0.887 -0.366 1.143 0.016 -0.046 0.086 RESID 221 (F): 0.073 0.030 -0.795 0.252 -0.739 0.872 RESID 222 (T): -1.760 -0.264 -0.463 0.028 -0.940 -0.129 RESID 223 (K): -2.832 0.055 ----- -0.637 -0.358 -0.200 RESID 224 (V): ----- -0.032 ----- -0.405 -0.120 ----- RESID 225 (E): -0.432 0.053 -0.444 -0.509 -0.337 0.508 RESID 226 (M): -0.619 -0.094 -0.856 -1.503 -0.908 0.126 RESID 227 (K): 0.488 0.018 -1.024 -0.076 -0.824 -0.537 RESID 228 (E): -2.353 -0.136 0.599 -0.570 -0.600 -0.103 RESID 229 (K): -0.663 -0.171 0.910 0.734 0.652 0.299 RESID 230 (M): -0.405 -0.224 -1.058 -0.438 -0.720 0.366 RESID 231 (L): -0.361 -0.037 0.395 -0.182 -0.010 0.091 RESID 232 (R): -0.217 -0.098 0.076 0.560 0.220 0.176 RESID 233 (A): 0.768 -0.058 0.974 -0.245 -0.507 -0.086 RESID 234 (A): -0.703 -0.345 0.442 0.238 0.378 0.391 RESID 235 (R): 1.890 0.019 -0.185 -0.162 -0.705 0.199 RESID 236 (E): -0.197 -0.249 -0.406 -0.110 -0.059 0.221 RESID 237 (K): 1.014 0.077 0.151 0.190 0.234 -0.082 RESID 238 (G): 0.431 ----- -0.723 0.758 ----- -0.237 RESID 239 (R): 0.808 -0.184 -0.005 0.231 -0.681 -0.392 RESID 240 (V): 0.039 -0.350 0.320 0.429 -0.004 0.200 RESID 241 (T): -2.772 -0.035 0.428 -0.412 0.804 0.416 RESID 242 (L): -6.164 -0.216 ----- 0.099 -0.162 -0.038 RESID 243 (K): ----- -0.129 ----- -1.568 -1.282 2.447 RESID 244 (G): 24.938 ----- -0.888 -0.181 ----- 0.668 RESID 245 (K): 1.241 -0.107 ----- -0.281 -0.603 0.016 RESID 246 (P): ----- 0.037 ----- 0.795 0.274 ----- RESID 247 (I): 1.154 -0.046 -0.345 0.336 -0.148 0.151 RESID 248 (R): -1.919 -0.159 -0.867 0.119 0.334 0.130 RESID 249 (L): 0.801 -0.071 -1.463 0.050 -0.251 0.017 RESID 250 (T): 0.944 -0.167 -0.884 -1.004 -0.459 0.231 RESID 251 (V): 0.743 0.113 -0.091 0.208 0.668 -0.140 RESID 252 (D): ----- -0.468 ----- 2.868 0.411 ----- RESID 254 (S): ----- -0.357 ----- 0.021 -0.443 ----- RESID 255 (A): ----- -0.159 ----- 0.558 -0.669 ----- RESID 256 (E): 0.331 -0.029 0.157 0.153 -0.267 0.002 RESID 257 (T): 2.890 -0.119 -0.641 -0.821 -0.315 0.367 RESID 258 (L): 1.273 -0.107 ----- 0.197 0.317 0.631 RESID 259 (Q): 0.468 0.034 -0.607 -0.467 -1.089 0.345 RESID 260 (A): -0.157 0.020 0.481 -0.286 0.028 -0.306 RESID 261 (R): -0.249 -0.372 0.553 1.630 -0.332 0.372 RESID 262 (R): 3.139 -0.195 0.529 0.420 -0.247 0.286 RESID 263 (E): -0.599 -0.093 -0.860 -0.792 0.532 0.081 RESID 264 (W): -5.046 0.289 -0.777 -0.729 2.981 -0.669 RESID 265 (G): -1.332 ----- -0.578 1.179 ----- -0.150 RESID 266 (P): ----- 0.044 ----- -0.130 0.689 ----- RESID 267 (I): -0.029 -0.278 -1.545 0.019 0.865 -0.164 RESID 268 (F): 0.698 -0.522 -0.816 -0.004 0.675 0.764 RESID 269 (N): -2.488 -0.174 0.199 -0.136 -0.660 0.576 RESID 270 (I): 0.753 0.137 -0.466 -0.863 0.925 -0.544 RESID 271 (L): -2.675 0.150 0.119 -0.845 0.068 0.009 RESID 272 (K): 0.955 -0.068 1.599 -0.638 0.327 1.005 RESID 273 (E): 1.743 -0.111 -1.131 -0.261 -0.208 0.009 RESID 274 (K): -1.606 -0.068 -0.917 -1.671 -1.325 -0.239 RESID 275 (N): -3.713 0.251 0.209 0.365 0.188 -0.511 RESID 276 (F): -1.342 -0.090 -1.978 0.738 -1.124 -0.119 RESID 277 (Q): -1.320 -0.178 -1.613 0.118 0.168 0.103 RESID 278 (P): ----- 0.616 ----- -0.888 1.060 ----- RESID 279 (R): -3.805 -0.512 -0.175 0.669 -0.291 0.031 RESID 280 (I): 1.242 -0.133 -0.655 -0.083 -1.246 0.082 RESID 281 (S): 2.341 -0.130 -0.337 -0.191 -0.913 0.622 RESID 282 (Y): -2.192 0.037 ----- -0.927 0.166 -0.191 RESID 283 (P): ----- 0.259 ----- 0.189 0.577 ----- RESID 284 (A): 8.463 -0.255 -0.314 -0.122 0.064 0.270 RESID 285 (K): 2.102 0.343 0.461 -0.169 -0.259 0.862 RESID 286 (L): 1.641 0.058 0.269 0.138 -1.650 0.003 RESID 287 (S): -0.194 0.449 0.824 -0.815 1.511 0.605 RESID 288 (F): -4.880 -0.647 -1.267 0.449 -3.200 -0.051 RESID 289 (I): -1.248 -0.311 0.374 -0.457 -1.256 0.407 RESID 290 (S): -0.272 -0.050 0.041 -0.154 -1.665 0.201 RESID 291 (E): 3.708 -0.175 0.774 -0.088 -1.876 0.169 RESID 292 (G): 25.358 ----- ----- 0.437 ----- 0.360 RESID 293 (E): -1.018 -0.143 -1.235 -0.460 1.109 -0.517 RESID 294 (I): 0.494 -0.576 -1.505 0.648 -0.823 -0.168 RESID 295 (K): 1.016 -0.431 -0.681 -1.677 -1.162 0.095 RESID 296 (Y): -3.199 -0.223 0.143 -0.018 0.460 -0.494 RESID 297 (F): -1.472 -0.262 0.117 0.088 -0.007 0.571 RESID 298 (I): -0.162 0.014 -1.069 -0.619 -0.414 -0.482 RESID 299 (D): -4.981 -0.430 -1.068 0.019 -1.103 -0.296 RESID 300 (K): -4.716 -0.151 -0.201 0.317 0.348 -0.373 RESID 301 (Q): 3.898 -0.279 -0.783 0.648 -0.884 0.429 RESID 302 (M): -0.249 0.062 1.159 0.359 0.753 0.858 RESID 303 (L): 0.388 0.562 ----- -0.630 -0.242 0.074 RESID 304 (R): 1.919 -0.116 0.421 0.559 0.210 1.001 RESID 305 (D): -0.813 -0.097 0.187 0.178 -0.207 0.377 RESID 306 (F): 1.715 -0.059 ----- 0.122 1.132 -0.134 RESID 307 (V): -5.573 0.275 -0.917 -1.946 -0.195 0.221 RESID 308 (T): 1.240 -0.347 -0.509 1.354 0.485 -0.345 RESID 309 (T): -5.794 -0.025 ----- -0.897 -1.293 -0.857 RESID 310 (R): 0.660 -0.046 -0.433 -0.973 0.139 -0.630 RESID 311 (P): ----- -0.177 ----- 0.162 0.505 ----- RESID 312 (A): ----- -0.152 ----- 0.097 -0.490 ----- RESID 313 (L): -0.677 -0.065 -0.120 -0.915 0.966 -0.604 RESID 314 (K): 0.878 -0.447 -0.484 0.165 -0.937 0.781 RESID 315 (E): -3.693 -0.126 -0.622 -0.422 -0.458 0.044 RESID 316 (L): -2.849 0.021 0.446 -0.751 0.797 -0.378 RESID 317 (L): -2.423 0.141 -1.101 -1.164 1.545 -0.235 RESID 318 (K): -1.338 0.023 -0.792 0.210 -0.358 -0.479 RESID 319 (E): 2.421 0.021 1.907 0.543 -0.483 -0.593 RESID 320 (A): 1.911 -0.111 -0.391 -0.440 -0.508 0.715 RESID 321 (L): -0.611 0.129 -0.861 -1.575 0.423 0.098 RESID 322 (N): 2.657 0.106 ----- 0.005 0.235 0.010 RESID 323 (M): ----- ----- ----- -1.954 -0.367 ----- RESID 324 (E): 1.439 -0.132 ----- 0.443 -0.644 0.368 RESID 325 (R): ----- ----- ----- -1.132 0.431 ----- RESID 326 (N): 3.197 ----- ----- 1.580 ----- -0.441 RESID 327 (N): ----- -0.203 ----- 0.695 0.218 ----- RESID 328 (R): 5.932 0.062 ----- -0.551 1.201 -0.394 DATA CS_STAT_INFO N RMS: 3.779 ppm Count: 140 Average Difference: -0.171 +/- 3.789 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 172 Average Difference: 0.065 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 117 Average Difference: 0.280 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 170 Average Difference: 0.149 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 162 Average Difference: 0.088 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 141 Average Difference: -0.114 +/- 0.458 ppm