For BMRB entry 17838: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 123.881 -0.081 RESID 272 (K): HA 4.190 4.190 4.042 0.148 RESID 272 (K): C 176.410 176.410 175.301 1.109 RESID 272 (K): CA 56.160 56.160 57.115 -0.956 RESID 272 (K): CB 31.950 31.950 32.072 -0.122 RESID 272 (K): H 8.470 8.470 8.802 -0.332 RESID 273 (L): N 125.150 125.150 116.336 8.814 RESID 273 (L): HA 4.200 4.200 4.497 -0.297 RESID 273 (L): C 175.130 175.130 176.015 -0.885 RESID 273 (L): CA 55.940 55.940 55.364 0.577 RESID 273 (L): CB 43.330 43.330 43.367 -0.036 RESID 273 (L): H 8.610 8.610 8.285 0.325 RESID 274 (G): N 102.380 102.380 102.077 0.303 RESID 274 (G): C 171.630 171.630 172.376 -0.746 RESID 274 (G): CA 44.480 44.480 44.995 -0.515 RESID 274 (G): H 7.170 7.170 7.561 -0.391 RESID 275 (D): N 116.430 116.430 126.401 -9.971 RESID 275 (D): HA 5.760 5.760 5.619 0.141 RESID 275 (D): C 174.880 174.880 174.474 0.406 RESID 275 (D): CA 53.160 53.160 54.495 -1.335 RESID 275 (D): CB 45.720 45.720 43.610 2.110 RESID 275 (D): H 8.500 8.500 8.469 0.031 RESID 276 (I): N 118.640 118.640 124.313 -5.673 RESID 276 (I): HA 5.220 5.220 4.471 0.749 RESID 276 (I): C 173.900 173.900 174.085 -0.185 RESID 276 (I): CA 58.730 58.730 60.304 -1.574 RESID 276 (I): CB 43.680 43.680 43.083 0.598 RESID 276 (I): H 9.930 9.930 8.087 1.843 RESID 277 (C): N 128.550 128.550 127.155 1.395 RESID 277 (C): HA 4.560 4.560 5.053 -0.493 RESID 277 (C): C 173.900 173.900 173.676 0.224 RESID 277 (C): CA 56.340 56.340 56.834 -0.494 RESID 277 (C): CB 25.930 25.930 27.809 -1.879 RESID 277 (C): H 8.920 8.920 8.848 0.072 RESID 278 (F): N 121.320 121.320 125.317 -3.997 RESID 278 (F): HA 5.330 5.330 5.204 0.126 RESID 278 (F): C 173.180 173.180 174.442 -1.262 RESID 278 (F): CA 54.720 54.720 54.536 0.184 RESID 278 (F): CB 43.080 43.080 40.560 2.520 RESID 278 (F): H 7.650 7.650 7.887 -0.237 RESID 279 (S): N 116.160 116.160 118.366 -2.206 RESID 279 (S): HA 5.870 5.870 5.012 0.858 RESID 279 (S): C 172.820 172.820 173.906 -1.086 RESID 279 (S): CA 54.990 54.990 58.312 -3.322 RESID 279 (S): CB 66.260 66.260 63.583 2.677 RESID 279 (S): H 9.920 9.920 9.297 0.623 RESID 280 (L): N 121.460 121.460 126.853 -5.393 RESID 280 (L): HA 5.100 5.100 4.510 0.590 RESID 280 (L): C 174.900 174.900 175.468 -0.568 RESID 280 (L): CA 53.020 53.020 54.530 -1.510 RESID 280 (L): CB 46.790 46.790 40.673 6.117 RESID 280 (L): H 8.270 8.270 7.968 0.302 RESID 281 (R): N 120.480 120.480 120.206 0.274 RESID 281 (R): HA 4.740 4.740 4.759 -0.019 RESID 281 (R): C 173.410 173.410 173.309 0.101 RESID 281 (R): CA 54.810 54.810 54.726 0.084 RESID 281 (R): CB 34.560 34.560 33.311 1.249 RESID 281 (R): H 8.240 8.240 7.803 0.437 RESID 282 (Y): N 127.490 127.490 120.113 7.377 RESID 282 (Y): HA 5.490 5.490 4.752 0.738 RESID 282 (Y): C 174.270 174.270 173.980 0.290 RESID 282 (Y): CA 56.410 56.410 56.202 0.208 RESID 282 (Y): CB 39.740 39.740 42.793 -3.053 RESID 282 (Y): H 9.370 9.370 8.150 1.220 RESID 283 (V): N 127.660 127.660 123.627 4.033 RESID 283 (V): HA 4.240 4.240 4.362 -0.122 RESID 283 (V): CA 58.700 58.700 58.983 -0.283 RESID 283 (V): CB 32.450 32.450 32.507 -0.057 RESID 283 (V): H 7.480 7.480 7.671 -0.191 RESID 284 (P): HA 3.780 3.780 4.311 -0.531 RESID 284 (P): C 178.150 178.150 177.006 1.144 RESID 284 (P): CA 65.540 65.540 64.844 0.696 RESID 284 (P): CB 32.360 32.360 31.409 0.951 RESID 285 (T): N 109.040 109.040 111.164 -2.124 RESID 285 (T): HA 3.850 3.850 4.209 -0.359 RESID 285 (T): C 174.880 174.880 174.871 0.009 RESID 285 (T): CA 64.490 64.490 63.291 1.199 RESID 285 (T): CB 68.150 68.150 68.413 -0.263 RESID 285 (T): H 7.690 7.690 7.764 -0.074 RESID 286 (A): N 119.760 119.760 122.926 -3.166 RESID 286 (A): HA 4.380 4.380 4.506 -0.126 RESID 286 (A): C 177.040 177.040 177.770 -0.730 RESID 286 (A): CA 51.450 51.450 51.926 -0.476 RESID 286 (A): CB 20.320 20.320 20.672 -0.351 RESID 286 (A): H 6.520 6.520 7.298 -0.778 RESID 287 (G): N 109.040 109.040 108.998 0.042 RESID 287 (G): C 173.990 173.990 173.206 0.784 RESID 287 (G): CA 47.150 47.150 45.602 1.548 RESID 287 (G): H 7.690 7.690 8.362 -0.672 RESID 288 (K): N 117.030 117.030 115.952 1.078 RESID 288 (K): HA 4.890 4.890 4.825 0.065 RESID 288 (K): C 173.910 173.910 174.470 -0.560 RESID 288 (K): CA 55.100 55.100 54.284 0.816 RESID 288 (K): CB 35.520 35.520 35.980 -0.460 RESID 288 (K): H 6.630 6.630 7.099 -0.469 RESID 289 (L): N 131.970 131.970 121.261 10.709 RESID 289 (L): HA 5.480 5.480 4.519 0.961 RESID 289 (L): C 174.750 174.750 177.201 -2.451 RESID 289 (L): CA 53.620 53.620 55.856 -2.236 RESID 289 (L): CB 45.840 45.840 43.254 2.586 RESID 289 (L): H 9.260 9.260 9.046 0.214 RESID 290 (T): N 124.180 124.180 118.379 5.801 RESID 290 (T): HA 5.260 5.260 4.819 0.441 RESID 290 (T): C 173.650 173.650 173.557 0.093 RESID 290 (T): CA 62.070 62.070 62.290 -0.220 RESID 290 (T): CB 70.920 70.920 69.147 1.772 RESID 290 (T): H 9.770 9.770 8.218 1.552 RESID 291 (V): N 129.970 129.970 126.881 3.089 RESID 291 (V): HA 5.010 5.010 4.305 0.705 RESID 291 (V): C 174.510 174.510 175.547 -1.037 RESID 291 (V): CA 59.970 59.970 62.276 -2.305 RESID 291 (V): CB 34.900 34.900 32.214 2.686 RESID 291 (V): H 9.510 9.510 8.991 0.519 RESID 292 (V): N 125.670 125.670 128.039 -2.369 RESID 292 (V): HA 4.830 4.830 4.866 -0.036 RESID 292 (V): C 177.610 177.610 176.305 1.305 RESID 292 (V): CA 60.370 60.370 60.859 -0.489 RESID 292 (V): CB 32.230 32.230 31.741 0.489 RESID 292 (V): H 8.650 8.650 8.829 -0.179 RESID 293 (I): N 125.630 125.630 129.139 -3.509 RESID 293 (I): HA 4.010 4.010 4.260 -0.250 RESID 293 (I): C 175.140 175.140 175.938 -0.798 RESID 293 (I): CA 58.560 58.560 62.028 -3.468 RESID 293 (I): CB 34.580 34.580 37.434 -2.854 RESID 293 (I): H 9.100 9.100 9.162 -0.062 RESID 294 (L): N 130.570 130.570 129.394 1.176 RESID 294 (L): HA 4.110 4.110 4.417 -0.307 RESID 294 (L): C 175.250 175.250 176.588 -1.338 RESID 294 (L): CA 58.210 58.210 56.728 1.482 RESID 294 (L): CB 41.470 41.470 42.729 -1.259 RESID 294 (L): H 8.260 8.260 8.341 -0.081 RESID 295 (E): N 111.970 111.970 111.493 0.477 RESID 295 (E): HA 5.050 5.050 5.392 -0.342 RESID 295 (E): C 172.250 172.250 174.480 -2.230 RESID 295 (E): CA 54.970 54.970 54.846 0.124 RESID 295 (E): CB 32.990 32.990 33.477 -0.487 RESID 295 (E): H 7.490 7.490 7.720 -0.230 RESID 296 (A): N 121.530 121.530 121.209 0.321 RESID 296 (A): HA 5.550 5.550 4.792 0.758 RESID 296 (A): C 174.560 174.560 175.735 -1.175 RESID 296 (A): CA 50.780 50.780 50.521 0.259 RESID 296 (A): CB 22.690 22.690 22.785 -0.095 RESID 296 (A): H 9.170 9.170 8.416 0.754 RESID 297 (K): N 116.690 116.690 117.984 -1.294 RESID 297 (K): HA 5.380 5.380 4.780 0.600 RESID 297 (K): C 174.200 174.200 175.342 -1.142 RESID 297 (K): CA 54.970 54.970 56.083 -1.113 RESID 297 (K): CB 37.660 37.660 32.133 5.527 RESID 297 (K): H 9.190 9.190 8.508 0.682 RESID 298 (N): N 115.540 115.540 115.904 -0.364 RESID 298 (N): HA 4.150 4.150 4.829 -0.679 RESID 298 (N): C 173.850 173.850 175.448 -1.598 RESID 298 (N): CA 53.600 53.600 53.277 0.323 RESID 298 (N): CB 37.000 37.000 40.274 -3.274 RESID 298 (N): H 8.640 8.640 8.303 0.337 RESID 299 (L): N 114.360 114.360 124.156 -9.796 RESID 299 (L): HA 4.500 4.500 4.632 -0.132 RESID 299 (L): C 174.750 174.750 175.667 -0.917 RESID 299 (L): CA 55.010 55.010 53.938 1.071 RESID 299 (L): CB 42.820 42.820 39.864 2.955 RESID 299 (L): H 8.210 8.210 7.800 0.410 RESID 300 (K): N 119.660 119.660 123.937 -4.277 RESID 300 (K): HA 3.900 3.900 4.227 -0.327 RESID 300 (K): C 175.130 175.130 175.846 -0.716 RESID 300 (K): CA 56.630 56.630 55.874 0.756 RESID 300 (K): CB 35.060 35.060 32.980 2.080 RESID 300 (K): H 6.830 6.830 7.975 -1.145 RESID 301 (K): N 124.550 124.550 121.436 3.114 RESID 301 (K): HA 3.760 3.760 4.203 -0.443 RESID 301 (K): C 175.590 175.590 176.791 -1.201 RESID 301 (K): CA 56.900 56.900 57.457 -0.557 RESID 301 (K): CB 32.990 32.990 30.773 2.217 RESID 301 (K): H 8.060 8.060 8.568 -0.508 RESID 302 (M): N 122.790 122.790 119.335 3.455 RESID 302 (M): HA 4.720 4.720 4.568 0.152 RESID 302 (M): C 176.510 176.510 176.399 0.111 RESID 302 (M): CA 53.860 53.860 56.176 -2.316 RESID 302 (M): CB 32.590 32.590 33.410 -0.820 RESID 302 (M): H 7.970 7.970 7.909 0.061 RESID 303 (D): N 124.630 124.630 122.715 1.915 RESID 303 (D): HA 5.030 5.030 4.667 0.363 RESID 303 (D): CA 52.810 52.810 54.021 -1.211 RESID 303 (D): CB 41.950 41.950 42.071 -0.121 RESID 303 (D): H 8.080 8.080 8.035 0.045 RESID 304 (V): N 125.910 125.910 126.570 -0.660 RESID 304 (V): HA 3.690 3.690 3.876 -0.186 RESID 304 (V): C 176.820 176.820 176.820 0.000 RESID 304 (V): CA 64.750 64.750 63.601 1.149 RESID 304 (V): CB 31.120 31.120 31.061 0.060 RESID 304 (V): H 8.760 8.760 8.564 0.196 RESID 305 (G): N 115.560 115.560 114.720 0.840 RESID 305 (G): C 174.160 174.160 173.998 0.162 RESID 305 (G): CA 45.740 45.740 45.313 0.427 RESID 305 (G): H 8.830 8.830 8.505 0.325 RESID 306 (G): N 109.040 109.040 107.084 1.956 RESID 306 (G): C 173.030 173.030 172.425 0.605 RESID 306 (G): CA 45.040 45.040 44.318 0.722 RESID 306 (G): H 7.690 7.690 7.801 -0.111 RESID 307 (L): N 124.610 124.610 120.187 4.423 RESID 307 (L): HA 4.580 4.580 4.651 -0.071 RESID 307 (L): CA 53.470 53.470 53.668 -0.198 RESID 307 (L): CB 42.060 42.060 46.244 -4.184 RESID 307 (L): H 8.410 8.410 8.289 0.121 RESID 308 (S): N 115.270 115.270 114.828 0.442 RESID 308 (S): HA 4.490 4.490 4.535 -0.045 RESID 308 (S): CA 57.250 57.250 58.500 -1.250 RESID 308 (S): CB 68.290 68.290 64.650 3.640 RESID 308 (S): H 7.080 7.080 8.595 -1.515 RESID 309 (D): N 121.280 121.280 122.184 -0.904 RESID 309 (D): HA 5.880 5.880 5.379 0.501 RESID 309 (D): CA 52.000 52.000 51.803 0.197 RESID 309 (D): CB 42.350 42.350 42.170 0.180 RESID 309 (D): H 9.270 9.270 9.392 -0.122 RESID 310 (P): HA 5.680 5.680 4.474 1.206 RESID 310 (P): C 179.050 179.050 175.858 3.192 RESID 310 (P): CA 62.970 62.970 62.728 0.242 RESID 310 (P): CB 32.940 32.940 32.429 0.511 RESID 311 (Y): N 122.860 122.860 124.803 -1.943 RESID 311 (Y): HA 4.740 4.740 4.637 0.103 RESID 311 (Y): C 170.780 170.780 172.601 -1.821 RESID 311 (Y): CA 55.640 55.640 57.897 -2.257 RESID 311 (Y): CB 41.950 41.950 41.665 0.285 RESID 311 (Y): H 9.130 9.130 8.046 1.084 RESID 312 (V): N 120.460 120.460 122.407 -1.947 RESID 312 (V): HA 4.840 4.840 4.964 -0.124 RESID 312 (V): C 174.430 174.430 173.012 1.418 RESID 312 (V): CA 60.110 60.110 59.111 0.999 RESID 312 (V): CB 33.430 33.430 36.327 -2.897 RESID 312 (V): H 8.570 8.570 7.975 0.595 RESID 313 (K): N 125.500 125.500 117.858 7.642 RESID 313 (K): HA 4.840 4.840 5.040 -0.200 RESID 313 (K): C 174.300 174.300 174.109 0.191 RESID 313 (K): CA 54.680 54.680 54.249 0.430 RESID 313 (K): CB 36.140 36.140 36.504 -0.364 RESID 313 (K): H 9.050 9.050 8.603 0.447 RESID 314 (I): N 123.760 123.760 119.970 3.790 RESID 314 (I): HA 4.780 4.780 4.521 0.259 RESID 314 (I): C 174.700 174.700 173.771 0.929 RESID 314 (I): CA 60.050 60.050 59.623 0.427 RESID 314 (I): CB 41.800 41.800 41.840 -0.040 RESID 314 (I): H 8.770 8.770 8.319 0.451 RESID 315 (H): N 122.820 122.820 123.050 -0.230 RESID 315 (H): HA 5.340 5.340 5.077 0.263 RESID 315 (H): C 173.540 173.540 174.177 -0.637 RESID 315 (H): CA 54.590 54.590 54.332 0.258 RESID 315 (H): CB 34.280 34.280 33.103 1.177 RESID 315 (H): H 9.070 9.070 8.685 0.385 RESID 316 (L): N 124.780 124.780 119.863 4.917 RESID 316 (L): HA 4.760 4.760 5.247 -0.487 RESID 316 (L): C 174.720 174.720 175.443 -0.723 RESID 316 (L): CA 53.480 53.480 53.415 0.065 RESID 316 (L): CB 44.010 44.010 43.623 0.386 RESID 316 (L): H 8.350 8.350 8.289 0.061 RESID 317 (M): N 125.550 125.550 121.337 4.213 RESID 317 (M): HA 5.360 5.360 4.910 0.450 RESID 317 (M): C 174.720 174.720 175.911 -1.191 RESID 317 (M): CA 53.490 53.490 52.987 0.503 RESID 317 (M): CB 35.800 35.800 30.688 5.112 RESID 317 (M): H 9.240 9.240 9.137 0.103 RESID 318 (Q): N 118.130 118.130 125.434 -7.304 RESID 318 (Q): HA 4.350 4.350 4.377 -0.027 RESID 318 (Q): C 175.850 175.850 176.196 -0.346 RESID 318 (Q): CA 56.330 56.330 55.757 0.573 RESID 318 (Q): CB 32.240 32.240 28.792 3.448 RESID 318 (Q): H 8.510 8.510 8.381 0.129 RESID 319 (N): N 127.590 127.590 125.066 2.524 RESID 319 (N): HA 4.250 4.250 4.260 -0.010 RESID 319 (N): C 174.650 174.650 174.974 -0.324 RESID 319 (N): CA 54.180 54.180 53.708 0.472 RESID 319 (N): CB 37.640 37.640 37.945 -0.305 RESID 319 (N): H 9.430 9.430 9.208 0.222 RESID 320 (G): N 104.030 104.030 102.818 1.212 RESID 320 (G): C 173.160 173.160 173.463 -0.303 RESID 320 (G): CA 45.480 45.480 45.499 -0.019 RESID 320 (G): H 8.950 8.950 8.063 0.887 RESID 321 (K): N 120.220 120.220 120.682 -0.462 RESID 321 (K): HA 4.400 4.400 4.658 -0.258 RESID 321 (K): C 175.370 175.370 175.470 -0.100 RESID 321 (K): CA 54.340 54.340 54.083 0.257 RESID 321 (K): CB 34.230 34.230 35.130 -0.900 RESID 321 (K): H 7.650 7.650 7.594 0.056 RESID 322 (R): N 123.540 123.540 124.946 -1.406 RESID 322 (R): HA 4.410 4.410 4.262 0.148 RESID 322 (R): C 175.650 175.650 175.551 0.099 RESID 322 (R): CA 56.620 56.620 57.371 -0.751 RESID 322 (R): CB 29.960 29.960 29.469 0.491 RESID 322 (R): H 8.700 8.700 8.748 -0.048 RESID 323 (L): N 127.220 127.220 126.478 0.742 RESID 323 (L): HA 4.350 4.350 4.418 -0.068 RESID 323 (L): C 177.380 177.380 176.679 0.701 RESID 323 (L): CA 56.230 56.230 55.021 1.209 RESID 323 (L): CB 42.950 42.950 43.485 -0.535 RESID 323 (L): H 9.270 9.270 8.607 0.663 RESID 324 (K): N 115.210 115.210 119.057 -3.847 RESID 324 (K): HA 4.670 4.670 4.532 0.138 RESID 324 (K): C 174.480 174.480 174.919 -0.439 RESID 324 (K): CA 54.460 54.460 54.769 -0.309 RESID 324 (K): CB 37.580 37.580 33.470 4.110 RESID 324 (K): H 7.410 7.410 8.010 -0.600 RESID 325 (K): N 122.420 122.420 121.531 0.889 RESID 325 (K): HA 5.320 5.320 4.936 0.384 RESID 325 (K): C 174.700 174.700 176.260 -1.560 RESID 325 (K): CA 54.970 54.970 55.546 -0.576 RESID 325 (K): CB 35.730 35.730 34.336 1.394 RESID 325 (K): H 8.470 8.470 8.442 0.028 RESID 326 (K): N 122.740 122.740 122.959 -0.219 RESID 326 (K): HA 4.630 4.630 4.859 -0.229 RESID 326 (K): C 174.330 174.330 174.492 -0.162 RESID 326 (K): CA 53.560 53.560 55.417 -1.857 RESID 326 (K): CB 37.960 37.960 37.134 0.826 RESID 326 (K): H 8.850 8.850 8.686 0.164 RESID 327 (K): N 118.070 118.070 119.984 -1.914 RESID 327 (K): HA 5.380 5.380 4.673 0.707 RESID 327 (K): C 174.810 174.810 175.239 -0.429 RESID 327 (K): CA 55.120 55.120 55.275 -0.155 RESID 327 (K): CB 36.900 36.900 35.113 1.787 RESID 327 (K): H 8.310 8.310 8.289 0.021 RESID 328 (T): N 110.590 110.590 114.909 -4.319 RESID 328 (T): HA 4.850 4.850 4.680 0.170 RESID 328 (T): C 175.550 175.550 173.748 1.802 RESID 328 (T): CA 60.950 60.950 59.992 0.958 RESID 328 (T): CB 73.290 73.290 70.956 2.334 RESID 328 (T): H 8.650 8.650 8.166 0.484 RESID 329 (T): N 109.520 109.520 118.213 -8.693 RESID 329 (T): HA 4.120 4.120 4.656 -0.536 RESID 329 (T): C 173.570 173.570 172.716 0.854 RESID 329 (T): CA 62.710 62.710 61.272 1.438 RESID 329 (T): CB 70.920 70.920 69.879 1.042 RESID 329 (T): H 9.420 9.420 8.822 0.598 RESID 330 (I): N 119.070 119.070 122.734 -3.664 RESID 330 (I): HA 4.230 4.230 4.049 0.181 RESID 330 (I): C 177.050 177.050 175.025 2.025 RESID 330 (I): CA 61.060 61.060 59.730 1.330 RESID 330 (I): CB 40.200 40.200 40.963 -0.763 RESID 330 (I): H 8.060 8.060 8.385 -0.325 RESID 331 (K): N 127.440 127.440 125.876 1.564 RESID 331 (K): HA 4.620 4.620 4.512 0.108 RESID 331 (K): C 174.080 174.080 176.306 -2.226 RESID 331 (K): CA 52.170 52.170 55.204 -3.034 RESID 331 (K): CB 31.610 31.610 32.586 -0.976 RESID 331 (K): H 7.970 7.970 8.948 -0.978 RESID 332 (K): N 118.220 118.220 122.624 -4.404 RESID 332 (K): HA 4.630 4.630 4.234 0.396 RESID 332 (K): C 177.270 177.270 177.014 0.256 RESID 332 (K): CA 55.310 55.310 56.869 -1.559 RESID 332 (K): CB 33.550 33.550 32.880 0.670 RESID 332 (K): H 8.000 8.000 8.694 -0.694 RESID 333 (N): N 122.920 122.920 118.732 4.188 RESID 333 (N): HA 4.250 4.250 4.491 -0.241 RESID 333 (N): C 173.470 173.470 173.933 -0.463 RESID 333 (N): CA 54.030 54.030 54.276 -0.247 RESID 333 (N): CB 37.910 37.910 37.412 0.498 RESID 333 (N): H 9.710 9.710 8.826 0.884 RESID 334 (T): N 112.090 112.090 109.154 2.936 RESID 334 (T): HA 4.600 4.600 4.801 -0.201 RESID 334 (T): C 170.000 170.000 173.070 -3.070 RESID 334 (T): CA 60.580 60.580 60.305 0.275 RESID 334 (T): CB 68.600 68.600 71.494 -2.894 RESID 334 (T): H 8.630 8.630 8.065 0.565 RESID 335 (L): N 121.880 121.880 118.552 3.328 RESID 335 (L): HA 4.500 4.500 5.008 -0.508 RESID 335 (L): C 173.970 173.970 175.861 -1.891 RESID 335 (L): CA 52.790 52.790 54.882 -2.091 RESID 335 (L): CB 40.560 40.560 43.210 -2.650 RESID 335 (L): H 8.530 8.530 8.404 0.126 RESID 336 (N): N 115.420 115.420 117.581 -2.161 RESID 336 (N): HA 5.500 5.500 5.476 0.024 RESID 336 (N): CA 51.190 51.190 50.432 0.758 RESID 336 (N): CB 41.620 41.620 39.614 2.006 RESID 336 (N): H 8.540 8.540 8.001 0.539 RESID 337 (P): HA 4.170 4.170 4.423 -0.253 RESID 337 (P): C 173.480 173.480 175.456 -1.976 RESID 337 (P): CA 62.710 62.710 63.452 -0.742 RESID 337 (P): CB 32.610 32.610 30.770 1.840 RESID 338 (Y): N 120.550 120.550 126.559 -6.009 RESID 338 (Y): HA 4.470 4.470 4.888 -0.418 RESID 338 (Y): C 174.390 174.390 173.566 0.824 RESID 338 (Y): CA 57.740 57.740 56.685 1.055 RESID 338 (Y): CB 40.530 40.530 42.011 -1.481 RESID 338 (Y): H 8.060 8.060 8.090 -0.030 RESID 339 (Y): N 122.140 122.140 126.963 -4.823 RESID 339 (Y): HA 4.400 4.400 3.962 0.438 RESID 339 (Y): C 175.190 175.190 173.806 1.384 RESID 339 (Y): CA 59.040 59.040 58.720 0.320 RESID 339 (Y): CB 40.290 40.290 41.687 -1.397 RESID 339 (Y): H 8.080 8.080 7.759 0.321 RESID 340 (N): N 120.260 120.260 119.943 0.317 RESID 340 (N): HA 4.080 4.080 4.799 -0.719 RESID 340 (N): C 173.510 173.510 173.879 -0.369 RESID 340 (N): CA 53.960 53.960 54.181 -0.221 RESID 340 (N): CB 37.450 37.450 37.476 -0.026 RESID 340 (N): H 8.130 8.130 8.088 0.042 RESID 341 (E): N 117.370 117.370 123.582 -6.212 RESID 341 (E): HA 4.300 4.300 4.681 -0.381 RESID 341 (E): C 173.000 173.000 174.860 -1.860 RESID 341 (E): CA 55.470 55.470 55.032 0.438 RESID 341 (E): CB 33.320 33.320 34.807 -1.487 RESID 341 (E): H 7.530 7.530 8.189 -0.659 RESID 342 (S): N 117.330 117.330 116.798 0.532 RESID 342 (S): HA 4.740 4.740 5.312 -0.572 RESID 342 (S): C 172.930 172.930 173.764 -0.834 RESID 342 (S): CA 56.810 56.810 56.901 -0.091 RESID 342 (S): CB 64.720 64.720 64.213 0.507 RESID 342 (S): H 8.010 8.010 8.577 -0.567 RESID 343 (F): N 123.520 123.520 125.938 -2.418 RESID 343 (F): HA 4.480 4.480 4.661 -0.181 RESID 343 (F): C 173.480 173.480 174.890 -1.410 RESID 343 (F): CA 57.280 57.280 57.738 -0.458 RESID 343 (F): CB 43.130 43.130 40.256 2.874 RESID 343 (F): H 8.780 8.780 9.369 -0.589 RESID 344 (S): N 116.700 116.700 120.845 -4.145 RESID 344 (S): HA 5.480 5.480 5.364 0.116 RESID 344 (S): C 172.170 172.170 173.146 -0.976 RESID 344 (S): CA 57.210 57.210 57.694 -0.484 RESID 344 (S): CB 66.140 66.140 64.862 1.278 RESID 344 (S): H 8.430 8.430 8.959 -0.529 RESID 345 (F): N 119.990 119.990 123.477 -3.487 RESID 345 (F): HA 4.800 4.800 4.723 0.077 RESID 345 (F): C 173.440 173.440 173.491 -0.051 RESID 345 (F): CA 56.080 56.080 55.926 0.154 RESID 345 (F): CB 43.520 43.520 42.226 1.294 RESID 345 (F): H 9.440 9.440 8.320 1.120 RESID 346 (E): N 124.120 124.120 128.501 -4.381 RESID 346 (E): HA 4.890 4.890 4.326 0.564 RESID 346 (E): C 175.510 175.510 174.779 0.731 RESID 346 (E): CA 55.880 55.880 55.541 0.339 RESID 346 (E): CB 29.220 29.220 28.815 0.405 RESID 346 (E): H 9.000 9.000 8.597 0.403 RESID 347 (V): N 125.140 125.140 116.652 8.488 RESID 347 (V): HA 4.390 4.390 4.483 -0.093 RESID 347 (V): CA 59.350 59.350 58.355 0.995 RESID 347 (V): CB 35.710 35.710 33.382 2.328 RESID 347 (V): H 8.470 8.470 7.688 0.782 RESID 348 (P): HA 4.550 4.550 4.576 -0.026 RESID 348 (P): C 177.330 177.330 177.899 -0.569 RESID 348 (P): CA 62.850 62.850 63.197 -0.347 RESID 348 (P): CB 32.870 32.870 31.750 1.120 RESID 349 (F): N 125.590 125.590 118.991 6.599 RESID 349 (F): HA 4.610 4.610 3.861 0.749 RESID 349 (F): C 177.630 177.630 175.698 1.932 RESID 349 (F): CA 61.050 61.050 59.869 1.181 RESID 349 (F): CB 38.960 38.960 38.097 0.863 RESID 349 (F): H 9.250 9.250 8.379 0.871 RESID 350 (E): N 116.260 116.260 115.934 0.326 RESID 350 (E): HA 3.870 3.870 4.046 -0.176 RESID 350 (E): C 176.960 176.960 176.472 0.488 RESID 350 (E): CA 58.870 58.870 56.656 2.214 RESID 350 (E): CB 28.590 28.590 28.611 -0.021 RESID 350 (E): H 9.120 9.120 7.818 1.302 RESID 351 (Q): N 116.390 116.390 117.921 -1.531 RESID 351 (Q): HA 4.300 4.300 4.237 0.063 RESID 351 (Q): C 177.670 177.670 177.935 -0.265 RESID 351 (Q): CA 55.020 55.020 56.506 -1.486 RESID 351 (Q): CB 30.360 30.360 29.899 0.461 RESID 351 (Q): H 8.080 8.080 7.527 0.553 RESID 352 (I): N 120.350 120.350 121.348 -0.998 RESID 352 (I): HA 3.900 3.900 3.883 0.017 RESID 352 (I): C 174.820 174.820 175.725 -0.905 RESID 352 (I): CA 60.850 60.850 64.005 -3.155 RESID 352 (I): CB 38.610 38.610 38.081 0.529 RESID 352 (I): H 7.110 7.110 7.430 -0.320 RESID 353 (Q): N 116.230 116.230 115.147 1.083 RESID 353 (Q): HA 4.290 4.290 4.516 -0.226 RESID 353 (Q): C 176.520 176.520 175.543 0.977 RESID 353 (Q): CA 57.040 57.040 56.560 0.480 RESID 353 (Q): CB 27.700 27.700 28.141 -0.441 RESID 353 (Q): H 8.110 8.110 8.662 -0.552 RESID 354 (K): N 114.900 114.900 117.425 -2.525 RESID 354 (K): HA 4.010 4.010 4.267 -0.257 RESID 354 (K): C 175.920 175.920 175.611 0.309 RESID 354 (K): CA 55.090 55.090 55.448 -0.358 RESID 354 (K): CB 33.610 33.610 32.649 0.961 RESID 354 (K): H 7.750 7.750 7.796 -0.046 RESID 355 (V): N 112.960 112.960 114.871 -1.911 RESID 355 (V): HA 4.810 4.810 4.477 0.333 RESID 355 (V): C 174.780 174.780 174.214 0.566 RESID 355 (V): CA 60.450 60.450 60.153 0.297 RESID 355 (V): CB 34.320 34.320 34.276 0.044 RESID 355 (V): H 6.900 6.900 7.174 -0.274 RESID 356 (Q): N 118.230 118.230 120.622 -2.392 RESID 356 (Q): HA 4.370 4.370 4.856 -0.486 RESID 356 (Q): C 174.390 174.390 173.950 0.440 RESID 356 (Q): CA 54.410 54.410 55.345 -0.935 RESID 356 (Q): CB 30.820 30.820 31.189 -0.369 RESID 356 (Q): H 8.560 8.560 8.561 -0.001 RESID 357 (V): N 122.080 122.080 127.179 -5.099 RESID 357 (V): HA 4.580 4.580 4.711 -0.131 RESID 357 (V): C 173.860 173.860 173.650 0.210 RESID 357 (V): CA 61.190 61.190 60.589 0.601 RESID 357 (V): CB 31.950 31.950 33.817 -1.867 RESID 357 (V): H 8.300 8.300 9.087 -0.787 RESID 358 (V): N 127.800 127.800 128.205 -0.405 RESID 358 (V): HA 4.270 4.270 5.016 -0.747 RESID 358 (V): C 174.840 174.840 174.199 0.641 RESID 358 (V): CA 61.240 61.240 59.286 1.954 RESID 358 (V): CB 33.020 33.020 35.362 -2.342 RESID 358 (V): H 9.010 9.010 9.203 -0.193 RESID 359 (V): N 129.800 129.800 130.138 -0.338 RESID 359 (V): HA 4.490 4.490 4.185 0.305 RESID 359 (V): C 173.580 173.580 175.267 -1.687 RESID 359 (V): CA 61.480 61.480 61.639 -0.159 RESID 359 (V): CB 33.530 33.530 31.230 2.300 RESID 359 (V): H 9.120 9.120 8.870 0.250 RESID 360 (T): N 122.290 122.290 124.404 -2.114 RESID 360 (T): HA 4.770 4.770 4.575 0.195 RESID 360 (T): C 173.010 173.010 173.555 -0.545 RESID 360 (T): CA 61.360 61.360 61.669 -0.309 RESID 360 (T): CB 70.860 70.860 69.027 1.833 RESID 360 (T): H 8.750 8.750 8.992 -0.242 RESID 361 (V): N 125.180 125.180 128.034 -2.854 RESID 361 (V): HA 4.670 4.670 4.069 0.601 RESID 361 (V): C 174.220 174.220 173.855 0.365 RESID 361 (V): CA 61.000 61.000 62.224 -1.224 RESID 361 (V): CB 31.960 31.960 32.743 -0.783 RESID 361 (V): H 8.580 8.580 8.145 0.435 RESID 362 (L): N 127.950 127.950 126.114 1.836 RESID 362 (L): HA 4.750 4.750 4.725 0.025 RESID 362 (L): C 173.470 173.470 174.092 -0.622 RESID 362 (L): CA 55.470 55.470 53.380 2.091 RESID 362 (L): CB 44.440 44.440 47.463 -3.023 RESID 362 (L): H 8.860 8.860 8.979 -0.119 RESID 363 (D): N 116.580 116.580 117.926 -1.346 RESID 363 (D): HA 4.810 4.810 5.273 -0.463 RESID 363 (D): C 175.870 175.870 174.326 1.544 RESID 363 (D): CA 52.020 52.020 52.760 -0.740 RESID 363 (D): CB 44.160 44.160 44.282 -0.123 RESID 363 (D): H 8.380 8.380 8.020 0.360 RESID 364 (Y): N 127.590 127.590 121.719 5.871 RESID 364 (Y): HA 4.310 4.310 4.676 -0.366 RESID 364 (Y): C 175.260 175.260 174.871 0.389 RESID 364 (Y): CA 59.750 59.750 55.866 3.884 RESID 364 (Y): CB 39.300 39.300 38.729 0.571 RESID 364 (Y): H 9.380 9.380 8.472 0.908 RESID 365 (D): N 131.500 131.500 122.855 8.645 RESID 365 (D): HA 4.590 4.590 4.399 0.191 RESID 365 (D): C 172.480 172.480 175.716 -3.236 RESID 365 (D): CA 52.630 52.630 55.765 -3.135 RESID 365 (D): CB 41.910 41.910 41.383 0.527 RESID 365 (D): H 7.800 7.800 8.265 -0.465 RESID 366 (K): N 120.720 120.720 123.124 -2.404 RESID 366 (K): HA 3.840 3.840 4.032 -0.192 RESID 366 (K): C 176.440 176.440 176.032 0.408 RESID 366 (K): CA 58.400 58.400 57.353 1.047 RESID 366 (K): CB 33.030 33.030 30.875 2.155 RESID 366 (K): H 8.030 8.030 8.778 -0.748 RESID 367 (I): N 117.460 117.460 113.528 3.932 RESID 367 (I): HA 4.080 4.080 3.756 0.324 RESID 367 (I): C 176.200 176.200 175.729 0.471 RESID 367 (I): CA 60.910 60.910 62.370 -1.460 RESID 367 (I): CB 38.440 38.440 35.619 2.821 RESID 367 (I): H 7.790 7.790 8.686 -0.896 RESID 368 (G): N 113.730 113.730 109.381 4.349 RESID 368 (G): C 173.460 173.460 173.233 0.227 RESID 368 (G): CA 44.190 44.190 45.542 -1.352 RESID 368 (G): H 8.160 8.160 8.039 0.121 RESID 369 (K): N 119.980 119.980 121.413 -1.433 RESID 369 (K): HA 4.260 4.260 4.637 -0.377 RESID 369 (K): C 175.270 175.270 174.519 0.751 RESID 369 (K): CA 56.030 56.030 56.372 -0.342 RESID 369 (K): CB 33.090 33.090 34.809 -1.719 RESID 369 (K): H 8.020 8.020 8.026 -0.006 RESID 370 (N): N 124.530 124.530 123.469 1.061 RESID 370 (N): HA 5.040 5.040 4.989 0.051 RESID 370 (N): CA 52.230 52.230 52.005 0.225 RESID 370 (N): CB 38.490 38.490 41.804 -3.314 RESID 370 (N): H 8.730 8.730 8.501 0.229 RESID 371 (D): N 123.520 123.520 119.547 3.973 RESID 371 (D): HA 4.590 4.590 4.628 -0.038 RESID 371 (D): CA 53.980 53.980 53.473 0.507 RESID 371 (D): CB 42.940 42.940 43.224 -0.284 RESID 371 (D): H 8.550 8.550 8.324 0.226 RESID 372 (A): N 124.120 124.120 121.244 2.876 RESID 372 (A): HA 4.210 4.210 4.022 0.188 RESID 372 (A): C 177.140 177.140 176.896 0.244 RESID 372 (A): CA 52.910 52.910 53.076 -0.166 RESID 372 (A): CB 17.740 17.740 17.799 -0.059 RESID 372 (A): H 8.870 8.870 8.496 0.374 RESID 373 (I): N 123.110 123.110 115.894 7.216 RESID 373 (I): HA 3.850 3.850 4.406 -0.556 RESID 373 (I): C 176.450 176.450 176.888 -0.438 RESID 373 (I): CA 64.670 64.670 59.108 5.562 RESID 373 (I): CB 38.900 38.900 39.334 -0.434 RESID 373 (I): H 9.490 9.490 7.618 1.872 RESID 374 (G): N 99.210 99.210 108.688 -9.478 RESID 374 (G): C 170.160 170.160 172.649 -2.489 RESID 374 (G): CA 46.130 46.130 45.514 0.616 RESID 374 (G): H 7.310 7.310 8.202 -0.892 RESID 375 (K): N 119.580 119.580 120.444 -0.864 RESID 375 (K): HA 5.520 5.520 5.281 0.239 RESID 375 (K): C 173.600 173.600 174.375 -0.775 RESID 375 (K): CA 55.130 55.130 55.822 -0.692 RESID 375 (K): CB 39.040 39.040 37.416 1.624 RESID 375 (K): H 9.600 9.600 8.757 0.843 RESID 376 (V): N 116.620 116.620 119.914 -3.294 RESID 376 (V): HA 4.670 4.670 4.472 0.198 RESID 376 (V): C 172.040 172.040 172.985 -0.945 RESID 376 (V): CA 60.670 60.670 60.269 0.401 RESID 376 (V): CB 35.220 35.220 35.570 -0.350 RESID 376 (V): H 8.910 8.910 8.016 0.894 RESID 377 (F): N 120.920 120.920 122.712 -1.792 RESID 377 (F): HA 5.690 5.690 5.482 0.208 RESID 377 (F): CA 55.460 55.460 54.590 0.870 RESID 377 (F): CB 44.420 44.420 40.615 3.805 RESID 377 (F): H 8.560 8.560 8.042 0.518 RESID 378 (V): N 108.500 108.500 115.401 -6.901 RESID 378 (V): HA 4.150 4.150 4.513 -0.363 RESID 378 (V): CA 58.140 58.140 59.286 -1.146 RESID 378 (V): CB 33.750 33.750 34.767 -1.017 RESID 378 (V): H 8.320 8.320 8.774 -0.454 RESID 379 (G): CA 41.340 41.340 44.536 -3.196 RESID 380 (Y): HA 4.010 4.010 4.279 -0.269 RESID 380 (Y): CA 59.880 59.880 60.768 -0.888 RESID 380 (Y): CB 37.860 37.860 38.949 -1.089 RESID 381 (N): HA 4.250 4.250 4.422 -0.172 RESID 381 (N): CA 54.170 54.170 52.414 1.756 RESID 381 (N): CB 37.810 37.810 36.066 1.744 RESID 382 (S): HA 4.140 4.140 4.689 -0.549 RESID 382 (S): C 172.760 172.760 174.608 -1.848 RESID 382 (S): CA 58.610 58.610 56.967 1.643 RESID 382 (S): CB 64.620 64.620 64.859 -0.239 RESID 383 (T): N 106.230 106.230 116.971 -10.741 RESID 383 (T): HA 4.730 4.730 4.499 0.231 RESID 383 (T): C 176.030 176.030 175.927 0.103 RESID 383 (T): CA 60.120 60.120 61.279 -1.159 RESID 383 (T): CB 72.950 72.950 70.013 2.937 RESID 383 (T): H 7.710 7.710 7.989 -0.279 RESID 384 (G): N 108.400 108.400 110.245 -1.845 RESID 384 (G): C 175.920 175.920 175.931 -0.011 RESID 384 (G): CA 47.150 47.150 47.392 -0.242 RESID 384 (G): H 8.840 8.840 8.647 0.193 RESID 385 (A): N 129.610 129.610 123.851 5.759 RESID 385 (A): HA 4.110 4.110 4.096 0.014 RESID 385 (A): C 179.670 179.670 179.016 0.654 RESID 385 (A): CA 54.310 54.310 54.895 -0.585 RESID 385 (A): CB 18.100 18.100 18.409 -0.309 RESID 385 (A): H 9.310 9.310 8.562 0.748 RESID 386 (E): N 121.720 121.720 117.594 4.126 RESID 386 (E): HA 4.110 4.110 4.284 -0.174 RESID 386 (E): C 175.960 175.960 178.912 -2.952 RESID 386 (E): CA 62.450 62.450 58.791 3.659 RESID 386 (E): CB 29.830 29.830 29.584 0.246 RESID 386 (E): H 8.140 8.140 7.594 0.546 RESID 387 (L): N 122.820 122.820 122.813 0.007 RESID 387 (L): HA 4.140 4.140 4.152 -0.012 RESID 387 (L): C 179.580 179.580 178.513 1.067 RESID 387 (L): CA 56.900 56.900 58.029 -1.129 RESID 387 (L): CB 40.270 40.270 41.986 -1.716 RESID 387 (L): H 6.570 6.570 8.752 -2.182 RESID 388 (R): N 119.950 119.950 117.078 2.872 RESID 388 (R): HA 4.090 4.090 4.108 -0.018 RESID 388 (R): C 177.240 177.240 177.510 -0.270 RESID 388 (R): CA 59.220 59.220 58.626 0.594 RESID 388 (R): CB 29.990 29.990 30.238 -0.248 RESID 388 (R): H 8.120 8.120 8.216 -0.096 RESID 389 (H): N 118.040 118.040 118.624 -0.584 RESID 389 (H): HA 4.560 4.560 4.932 -0.372 RESID 389 (H): CA 57.520 57.520 56.437 1.083 RESID 389 (H): CB 32.980 32.980 31.124 1.856 RESID 389 (H): H 7.510 7.510 7.959 -0.449 RESID 390 (W): N 118.700 118.700 122.554 -3.854 RESID 390 (W): HA 4.010 4.010 4.257 -0.247 RESID 390 (W): C 176.900 176.900 177.862 -0.962 RESID 390 (W): CA 60.240 60.240 61.921 -1.681 RESID 390 (W): CB 30.800 30.800 29.876 0.924 RESID 390 (W): H 7.650 7.650 8.878 -1.228 RESID 391 (S): N 113.110 113.110 113.772 -0.662 RESID 391 (S): HA 4.010 4.010 4.404 -0.394 RESID 391 (S): C 177.460 177.460 173.590 3.870 RESID 391 (S): CA 61.970 61.970 59.249 2.720 RESID 391 (S): CB 62.490 62.490 62.690 -0.200 RESID 391 (S): H 9.060 9.060 8.188 0.872 RESID 392 (D): N 123.980 123.980 121.132 2.848 RESID 392 (D): HA 4.380 4.380 4.772 -0.392 RESID 392 (D): C 178.830 178.830 176.429 2.401 RESID 392 (D): CA 57.570 57.570 55.520 2.050 RESID 392 (D): CB 40.040 40.040 42.030 -1.990 RESID 392 (D): H 8.870 8.870 8.292 0.578 RESID 393 (M): N 121.910 121.910 118.438 3.472 RESID 393 (M): HA 3.970 3.970 4.627 -0.657 RESID 393 (M): C 179.000 179.000 176.683 2.317 RESID 393 (M): CA 59.350 59.350 55.907 3.443 RESID 393 (M): CB 32.590 32.590 34.706 -2.115 RESID 393 (M): H 7.960 7.960 8.186 -0.226 RESID 394 (L): N 118.500 118.500 114.255 4.245 RESID 394 (L): HA 3.890 3.890 4.909 -1.019 RESID 394 (L): C 178.170 178.170 177.221 0.949 RESID 394 (L): CA 56.880 56.880 53.753 3.127 RESID 394 (L): CB 41.730 41.730 40.817 0.913 RESID 394 (L): H 7.610 7.610 7.276 0.334 RESID 395 (A): N 118.600 118.600 120.353 -1.753 RESID 395 (A): HA 4.220 4.220 4.003 0.217 RESID 395 (A): C 176.770 176.770 176.685 0.085 RESID 395 (A): CA 52.850 52.850 53.830 -0.980 RESID 395 (A): CB 19.460 19.460 19.253 0.207 RESID 395 (A): H 7.850 7.850 7.901 -0.051 RESID 396 (N): N 115.840 115.840 114.619 1.221 RESID 396 (N): HA 5.100 5.100 4.877 0.223 RESID 396 (N): CA 51.110 51.110 53.300 -2.190 RESID 396 (N): CB 40.740 40.740 38.239 2.501 RESID 396 (N): H 7.150 7.150 7.942 -0.792 RESID 397 (P): HA 4.750 4.750 4.587 0.163 RESID 397 (P): C 177.390 177.390 176.040 1.350 RESID 397 (P): CA 63.910 63.910 62.960 0.950 RESID 397 (P): CB 32.250 32.250 32.213 0.037 RESID 398 (R): N 111.560 111.560 115.790 -4.230 RESID 398 (R): HA 3.530 3.530 4.828 -1.298 RESID 398 (R): C 174.880 174.880 175.306 -0.426 RESID 398 (R): CA 58.750 58.750 54.431 4.319 RESID 398 (R): CB 29.040 29.040 30.143 -1.103 RESID 398 (R): H 8.300 8.300 8.479 -0.179 RESID 399 (R): N 120.840 120.840 122.485 -1.645 RESID 399 (R): HA 4.800 4.800 4.556 0.244 RESID 399 (R): CA 53.050 53.050 52.639 0.411 RESID 399 (R): CB 31.420 31.420 29.451 1.969 RESID 399 (R): H 7.980 7.980 7.917 0.063 RESID 400 (P): HA 4.810 4.810 4.558 0.252 RESID 400 (P): C 176.610 176.610 175.398 1.212 RESID 400 (P): CA 61.490 61.490 62.544 -1.054 RESID 400 (P): CB 43.560 43.560 30.978 12.582 RESID 401 (I): N 123.900 123.900 124.510 -0.610 RESID 401 (I): HA 4.530 4.530 4.228 0.302 RESID 401 (I): C 176.480 176.480 175.486 0.994 RESID 401 (I): CA 58.360 58.360 59.528 -1.168 RESID 401 (I): CB 39.250 39.250 36.816 2.434 RESID 401 (I): H 9.000 9.000 8.122 0.878 RESID 402 (A): N 137.830 137.830 131.883 5.947 RESID 402 (A): HA 4.920 4.920 4.815 0.105 RESID 402 (A): C 175.260 175.260 176.534 -1.274 RESID 402 (A): CA 51.090 51.090 51.577 -0.487 RESID 402 (A): CB 20.360 20.360 19.954 0.406 RESID 402 (A): H 9.560 9.560 8.660 0.900 RESID 403 (Q): N 119.730 119.730 123.699 -3.969 RESID 403 (Q): HA 4.020 4.020 4.780 -0.760 RESID 403 (Q): C 173.700 173.700 174.340 -0.640 RESID 403 (Q): CA 55.050 55.050 54.467 0.583 RESID 403 (Q): CB 32.660 32.660 32.395 0.265 RESID 403 (Q): H 7.620 7.620 8.741 -1.121 RESID 404 (W): N 123.420 123.420 120.759 2.661 RESID 404 (W): HA 4.510 4.510 5.420 -0.910 RESID 404 (W): C 176.280 176.280 175.054 1.226 RESID 404 (W): CA 57.880 57.880 54.990 2.890 RESID 404 (W): CB 30.110 30.110 31.789 -1.679 RESID 404 (W): H 8.310 8.310 8.373 -0.063 RESID 405 (H): N 117.210 117.210 119.078 -1.868 RESID 405 (H): HA 4.810 4.810 4.411 0.399 RESID 405 (H): C 173.490 173.490 173.608 -0.118 RESID 405 (H): CA 55.160 55.160 55.729 -0.569 RESID 405 (H): CB 33.410 33.410 33.773 -0.363 RESID 405 (H): H 9.470 9.470 8.524 0.946 RESID 406 (T): N 122.780 122.780 117.286 5.494 RESID 406 (T): HA 4.840 4.840 4.795 0.045 RESID 406 (T): C 174.350 174.350 174.293 0.057 RESID 406 (T): CA 62.650 62.650 62.496 0.154 RESID 406 (T): CB 70.330 70.330 69.082 1.248 RESID 406 (T): H 9.430 9.430 7.828 1.602 RESID 407 (L): N 124.890 124.890 126.558 -1.668 RESID 407 (L): HA 3.910 3.910 4.541 -0.631 RESID 407 (L): C 175.480 175.480 177.019 -1.539 RESID 407 (L): CA 55.950 55.950 54.337 1.613 RESID 407 (L): CB 43.050 43.050 43.858 -0.808 RESID 407 (L): H 8.730 8.730 8.687 0.043 RESID 408 (Q): N 119.630 119.630 123.011 -3.381 RESID 408 (Q): HA 4.680 4.680 4.664 0.016 RESID 408 (Q): C 175.100 175.100 175.469 -0.369 RESID 408 (Q): CA 53.830 53.830 53.657 0.173 RESID 408 (Q): CB 32.150 32.150 30.172 1.978 RESID 408 (Q): H 8.470 8.470 8.374 0.096 RESID 409 (V): N 119.820 119.820 116.737 3.083 RESID 409 (V): HA 3.850 3.850 4.229 -0.379 RESID 409 (V): C 178.020 178.020 177.881 0.139 RESID 409 (V): CA 63.130 63.130 62.642 0.488 RESID 409 (V): CB 32.500 32.500 32.257 0.243 RESID 409 (V): H 8.410 8.410 8.396 0.014 RESID 410 (E): N 127.170 127.170 121.032 6.138 RESID 410 (E): HA 3.490 3.490 3.998 -0.508 RESID 410 (E): C 176.850 176.850 178.073 -1.223 RESID 410 (E): CA 60.610 60.610 59.156 1.454 RESID 410 (E): CB 29.530 29.530 28.798 0.732 RESID 410 (E): H 8.940 8.940 8.747 0.193 RESID 411 (E): N 115.780 115.780 120.115 -4.335 RESID 411 (E): HA 3.950 3.950 4.108 -0.158 RESID 411 (E): C 179.050 179.050 178.207 0.843 RESID 411 (E): CA 59.920 59.920 59.207 0.713 RESID 411 (E): CB 28.940 28.940 29.026 -0.086 RESID 411 (E): H 9.070 9.070 8.318 0.752 RESID 412 (E): N 118.520 118.520 117.763 0.757 RESID 412 (E): HA 4.050 4.050 4.255 -0.205 RESID 412 (E): C 178.870 178.870 178.856 0.014 RESID 412 (E): CA 58.590 58.590 57.868 0.722 RESID 412 (E): CB 29.190 29.190 29.858 -0.668 RESID 412 (E): H 7.080 7.080 7.700 -0.620 RESID 413 (V): N 121.110 121.110 120.842 0.268 RESID 413 (V): HA 3.680 3.680 3.818 -0.138 RESID 413 (V): C 177.970 177.970 176.988 0.982 RESID 413 (V): CA 66.140 66.140 65.173 0.967 RESID 413 (V): CB 31.620 31.620 31.671 -0.051 RESID 413 (V): H 7.550 7.550 7.442 0.108 RESID 414 (D): N 120.040 120.040 120.588 -0.548 RESID 414 (D): HA 4.020 4.020 4.371 -0.351 RESID 414 (D): C 178.910 178.910 176.780 2.130 RESID 414 (D): CA 57.620 57.620 57.110 0.510 RESID 414 (D): CB 38.690 38.690 40.861 -2.171 RESID 414 (D): H 8.660 8.660 7.893 0.767 RESID 415 (A): N 121.010 121.010 117.714 3.296 RESID 415 (A): HA 4.020 4.020 4.383 -0.363 RESID 415 (A): C 179.930 179.930 177.568 2.362 RESID 415 (A): CA 54.820 54.820 52.792 2.027 RESID 415 (A): CB 17.910 17.910 19.589 -1.679 RESID 415 (A): H 7.270 7.270 7.365 -0.095 RESID 416 (M): N 116.980 116.980 116.169 0.811 RESID 416 (M): HA 4.150 4.150 4.206 -0.056 RESID 416 (M): C 177.990 177.990 177.468 0.522 RESID 416 (M): CA 57.600 57.600 55.193 2.407 RESID 416 (M): CB 33.140 33.140 33.595 -0.455 RESID 416 (M): H 7.410 7.410 7.541 -0.131 RESID 417 (L): N 118.550 118.550 114.939 3.611 RESID 417 (L): HA 3.540 3.540 4.295 -0.755 RESID 417 (L): C 176.810 176.810 177.312 -0.502 RESID 417 (L): CA 55.670 55.670 56.717 -1.047 RESID 417 (L): CB 42.650 42.650 41.085 1.565 RESID 417 (L): H 7.560 7.560 7.789 -0.229 RESID 418 (A): N 119.940 119.940 122.916 -2.976 RESID 418 (A): HA 4.010 4.010 4.279 -0.269 RESID 418 (A): C 177.010 177.010 176.765 0.245 RESID 418 (A): CA 52.310 52.310 50.970 1.340 RESID 418 (A): CB 18.700 18.700 17.132 1.568 RESID 418 (A): H 7.080 7.080 7.685 -0.605 RESID 419 (V): N 118.810 118.810 118.695 0.115 RESID 419 (V): HA 3.840 3.840 3.787 0.053 RESID 419 (V): C 175.760 175.760 175.794 -0.034 RESID 419 (V): CA 62.930 62.930 63.589 -0.659 RESID 419 (V): CB 32.450 32.450 30.509 1.941 RESID 419 (V): H 7.560 7.560 7.837 -0.277 RESID 420 (K): N 126.620 126.620 124.205 2.415 RESID 420 (K): HA 4.260 4.260 4.265 -0.005 RESID 420 (K): C 175.210 175.210 175.304 -0.094 RESID 420 (K): CA 56.050 56.050 56.410 -0.360 RESID 420 (K): CB 33.050 33.050 33.310 -0.260 RESID 420 (K): H 8.290 8.290 8.566 -0.276 N HA C CA CB H RESID 273 (L): 8.814 -0.297 -0.885 0.577 -0.036 0.325 RESID 274 (G): 0.303 ----- -0.746 -0.515 ----- -0.391 RESID 275 (D): -9.971 0.141 0.406 -1.335 2.110 0.031 RESID 276 (I): -5.673 0.749 -0.185 -1.574 0.598 1.843 RESID 277 (C): 1.395 -0.493 0.224 -0.494 -1.879 0.072 RESID 278 (F): -3.997 0.126 -1.262 0.184 2.520 -0.237 RESID 279 (S): -2.206 0.858 -1.086 -3.322 2.677 0.623 RESID 280 (L): -5.393 0.590 -0.568 -1.510 6.117 0.302 RESID 281 (R): 0.274 -0.019 0.101 0.084 1.249 0.437 RESID 282 (Y): 7.377 0.738 0.290 0.208 -3.053 1.220 RESID 283 (V): 4.033 -0.122 ----- -0.283 -0.057 -0.191 RESID 284 (P): ----- -0.531 1.144 0.696 0.951 ----- RESID 285 (T): -2.124 -0.359 0.009 1.199 -0.263 -0.074 RESID 286 (A): -3.166 -0.126 -0.730 -0.476 -0.351 -0.778 RESID 287 (G): 0.042 ----- 0.784 1.548 ----- -0.672 RESID 288 (K): 1.078 0.065 -0.560 0.816 -0.460 -0.469 RESID 289 (L): 10.709 0.961 -2.451 -2.236 2.586 0.214 RESID 290 (T): 5.801 0.441 0.093 -0.220 1.772 1.552 RESID 291 (V): 3.089 0.705 -1.037 -2.305 2.686 0.519 RESID 292 (V): -2.369 -0.036 1.305 -0.489 0.489 -0.179 RESID 293 (I): -3.509 -0.250 -0.798 -3.468 -2.854 -0.062 RESID 294 (L): 1.176 -0.307 -1.338 1.482 -1.259 -0.081 RESID 295 (E): 0.477 -0.342 -2.230 0.124 -0.487 -0.230 RESID 296 (A): 0.321 0.758 -1.175 0.259 -0.095 0.754 RESID 297 (K): -1.294 0.600 -1.142 -1.113 5.527 0.682 RESID 298 (N): -0.364 -0.679 -1.598 0.323 -3.274 0.337 RESID 299 (L): -9.796 -0.132 -0.917 1.071 2.955 0.410 RESID 300 (K): -4.277 -0.327 -0.716 0.756 2.080 -1.145 RESID 301 (K): 3.114 -0.443 -1.201 -0.557 2.217 -0.508 RESID 302 (M): 3.455 0.152 0.111 -2.316 -0.820 0.061 RESID 303 (D): 1.915 0.363 ----- -1.211 -0.121 0.045 RESID 304 (V): -0.660 -0.186 0.000 1.149 0.060 0.196 RESID 305 (G): 0.840 ----- 0.162 0.427 ----- 0.325 RESID 306 (G): 1.956 ----- 0.605 0.722 ----- -0.111 RESID 307 (L): 4.423 -0.071 ----- -0.198 -4.184 0.121 RESID 308 (S): 0.442 -0.045 ----- -1.250 3.640 -1.515 RESID 309 (D): -0.904 0.501 ----- 0.197 0.180 -0.122 RESID 310 (P): ----- 1.206 3.192 0.242 0.511 ----- RESID 311 (Y): -1.943 0.103 -1.821 -2.257 0.285 1.084 RESID 312 (V): -1.947 -0.124 1.418 0.999 -2.897 0.595 RESID 313 (K): 7.642 -0.200 0.191 0.430 -0.364 0.447 RESID 314 (I): 3.790 0.259 0.929 0.427 -0.040 0.451 RESID 315 (H): -0.230 0.263 -0.637 0.258 1.177 0.385 RESID 316 (L): 4.917 -0.487 -0.723 0.065 0.386 0.061 RESID 317 (M): 4.213 0.450 -1.191 0.503 5.112 0.103 RESID 318 (Q): -7.304 -0.027 -0.346 0.573 3.448 0.129 RESID 319 (N): 2.524 -0.010 -0.324 0.472 -0.305 0.222 RESID 320 (G): 1.212 ----- -0.303 -0.019 ----- 0.887 RESID 321 (K): -0.462 -0.258 -0.100 0.257 -0.900 0.056 RESID 322 (R): -1.406 0.148 0.099 -0.751 0.491 -0.048 RESID 323 (L): 0.742 -0.068 0.701 1.209 -0.535 0.663 RESID 324 (K): -3.847 0.138 -0.439 -0.309 4.110 -0.600 RESID 325 (K): 0.889 0.384 -1.560 -0.576 1.394 0.028 RESID 326 (K): -0.219 -0.229 -0.162 -1.857 0.826 0.164 RESID 327 (K): -1.914 0.707 -0.429 -0.155 1.787 0.021 RESID 328 (T): -4.319 0.170 1.802 0.958 2.334 0.484 RESID 329 (T): -8.693 -0.536 0.854 1.438 1.042 0.598 RESID 330 (I): -3.664 0.181 2.025 1.330 -0.763 -0.325 RESID 331 (K): 1.564 0.108 -2.226 -3.034 -0.976 -0.978 RESID 332 (K): -4.404 0.396 0.256 -1.559 0.670 -0.694 RESID 333 (N): 4.188 -0.241 -0.463 -0.247 0.498 0.884 RESID 334 (T): 2.936 -0.201 -3.070 0.275 -2.894 0.565 RESID 335 (L): 3.328 -0.508 -1.891 -2.091 -2.650 0.126 RESID 336 (N): -2.161 0.024 ----- 0.758 2.006 0.539 RESID 337 (P): ----- -0.253 -1.976 -0.742 1.840 ----- RESID 338 (Y): -6.009 -0.418 0.824 1.055 -1.481 -0.030 RESID 339 (Y): -4.823 0.438 1.384 0.320 -1.397 0.321 RESID 340 (N): 0.317 -0.719 -0.369 -0.221 -0.026 0.042 RESID 341 (E): -6.212 -0.381 -1.860 0.438 -1.487 -0.659 RESID 342 (S): 0.532 -0.572 -0.834 -0.091 0.507 -0.567 RESID 343 (F): -2.418 -0.181 -1.410 -0.458 2.874 -0.589 RESID 344 (S): -4.145 0.116 -0.976 -0.484 1.278 -0.529 RESID 345 (F): -3.487 0.077 -0.051 0.154 1.294 1.120 RESID 346 (E): -4.381 0.564 0.731 0.339 0.405 0.403 RESID 347 (V): 8.488 -0.093 ----- 0.995 2.328 0.782 RESID 348 (P): ----- -0.026 -0.569 -0.347 1.120 ----- RESID 349 (F): 6.599 0.749 1.932 1.181 0.863 0.871 RESID 350 (E): 0.326 -0.176 0.488 2.214 -0.021 1.302 RESID 351 (Q): -1.531 0.063 -0.265 -1.486 0.461 0.553 RESID 352 (I): -0.998 0.017 -0.905 -3.155 0.529 -0.320 RESID 353 (Q): 1.083 -0.226 0.977 0.480 -0.441 -0.552 RESID 354 (K): -2.525 -0.257 0.309 -0.358 0.961 -0.046 RESID 355 (V): -1.911 0.333 0.566 0.297 0.044 -0.274 RESID 356 (Q): -2.392 -0.486 0.440 -0.935 -0.369 -0.001 RESID 357 (V): -5.099 -0.131 0.210 0.601 -1.867 -0.787 RESID 358 (V): -0.405 -0.747 0.641 1.954 -2.342 -0.193 RESID 359 (V): -0.338 0.305 -1.687 -0.159 2.300 0.250 RESID 360 (T): -2.114 0.195 -0.545 -0.309 1.833 -0.242 RESID 361 (V): -2.854 0.601 0.365 -1.224 -0.783 0.435 RESID 362 (L): 1.836 0.025 -0.622 2.091 -3.023 -0.119 RESID 363 (D): -1.346 -0.463 1.544 -0.740 -0.123 0.360 RESID 364 (Y): 5.871 -0.366 0.389 3.884 0.571 0.908 RESID 365 (D): 8.645 0.191 -3.236 -3.135 0.527 -0.465 RESID 366 (K): -2.404 -0.192 0.408 1.047 2.155 -0.748 RESID 367 (I): 3.932 0.324 0.471 -1.460 2.821 -0.896 RESID 368 (G): 4.349 ----- 0.227 -1.352 ----- 0.121 RESID 369 (K): -1.433 -0.377 0.751 -0.342 -1.719 -0.006 RESID 370 (N): 1.061 0.051 ----- 0.225 -3.314 0.229 RESID 371 (D): 3.973 -0.038 ----- 0.507 -0.284 0.226 RESID 372 (A): 2.876 0.188 0.244 -0.166 -0.059 0.374 RESID 373 (I): 7.216 -0.556 -0.438 5.562 -0.434 1.872 RESID 374 (G): -9.478 ----- -2.489 0.616 ----- -0.892 RESID 375 (K): -0.864 0.239 -0.775 -0.692 1.624 0.843 RESID 376 (V): -3.294 0.198 -0.945 0.401 -0.350 0.894 RESID 377 (F): -1.792 0.208 ----- 0.870 3.805 0.518 RESID 378 (V): -6.901 -0.363 ----- -1.146 -1.017 -0.454 RESID 379 (G): ----- ----- ----- -3.196 ----- ----- RESID 380 (Y): ----- -0.269 ----- -0.888 -1.089 ----- RESID 381 (N): ----- -0.172 ----- 1.756 1.744 ----- RESID 382 (S): ----- -0.549 -1.848 1.643 -0.239 ----- RESID 383 (T): -10.741 0.231 0.103 -1.159 2.937 -0.279 RESID 384 (G): -1.845 ----- -0.011 -0.242 ----- 0.193 RESID 385 (A): 5.759 0.014 0.654 -0.585 -0.309 0.748 RESID 386 (E): 4.126 -0.174 -2.952 3.659 0.246 0.546 RESID 387 (L): 0.007 -0.012 1.067 -1.129 -1.716 -2.182 RESID 388 (R): 2.872 -0.018 -0.270 0.594 -0.248 -0.096 RESID 389 (H): -0.584 -0.372 ----- 1.083 1.856 -0.449 RESID 390 (W): -3.854 -0.247 -0.962 -1.681 0.924 -1.228 RESID 391 (S): -0.662 -0.394 3.870 2.720 -0.200 0.872 RESID 392 (D): 2.848 -0.392 2.401 2.050 -1.990 0.578 RESID 393 (M): 3.472 -0.657 2.317 3.443 -2.115 -0.226 RESID 394 (L): 4.245 -1.019 0.949 3.127 0.913 0.334 RESID 395 (A): -1.753 0.217 0.085 -0.980 0.207 -0.051 RESID 396 (N): 1.221 0.223 ----- -2.190 2.501 -0.792 RESID 397 (P): ----- 0.163 1.350 0.950 0.037 ----- RESID 398 (R): -4.230 -1.298 -0.426 4.319 -1.103 -0.179 RESID 399 (R): -1.645 0.244 ----- 0.411 1.969 0.063 RESID 400 (P): ----- 0.252 1.212 -1.054 12.582 ----- RESID 401 (I): -0.610 0.302 0.994 -1.168 2.434 0.878 RESID 402 (A): 5.947 0.105 -1.274 -0.487 0.406 0.900 RESID 403 (Q): -3.969 -0.760 -0.640 0.583 0.265 -1.121 RESID 404 (W): 2.661 -0.910 1.226 2.890 -1.679 -0.063 RESID 405 (H): -1.868 0.399 -0.118 -0.569 -0.363 0.946 RESID 406 (T): 5.494 0.045 0.057 0.154 1.248 1.602 RESID 407 (L): -1.668 -0.631 -1.539 1.613 -0.808 0.043 RESID 408 (Q): -3.381 0.016 -0.369 0.173 1.978 0.096 RESID 409 (V): 3.083 -0.379 0.139 0.488 0.243 0.014 RESID 410 (E): 6.138 -0.508 -1.223 1.454 0.732 0.193 RESID 411 (E): -4.335 -0.158 0.843 0.713 -0.086 0.752 RESID 412 (E): 0.757 -0.205 0.014 0.722 -0.668 -0.620 RESID 413 (V): 0.268 -0.138 0.982 0.967 -0.051 0.108 RESID 414 (D): -0.548 -0.351 2.130 0.510 -2.171 0.767 RESID 415 (A): 3.296 -0.363 2.362 2.027 -1.679 -0.095 RESID 416 (M): 0.811 -0.056 0.522 2.407 -0.455 -0.131 RESID 417 (L): 3.611 -0.755 -0.502 -1.047 1.565 -0.229 RESID 418 (A): -2.976 -0.269 0.245 1.340 1.568 -0.605 RESID 419 (V): 0.115 0.053 -0.034 -0.659 1.941 -0.277 RESID 420 (K): 2.415 -0.005 -0.094 -0.360 -0.260 -0.276 DATA CS_STAT_INFO N RMS: 4.025 ppm Count: 139 Average Difference: 0.050 +/- 4.039 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 158 Average Difference: 0.038 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 132 Average Difference: 0.108 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.478 ppm Count: 149 Average Difference: -0.094 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 2.115 ppm Count: 140 Average Difference: -0.468 +/- 2.070 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 139 Average Difference: -0.098 +/- 0.638 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 120.205 3.595 RESID 272 (K): HA 4.190 4.190 3.989 0.201 RESID 272 (K): C 176.410 176.410 175.586 0.824 RESID 272 (K): CA 56.160 56.160 56.911 -0.751 RESID 272 (K): CB 31.950 31.950 31.428 0.522 RESID 272 (K): H 8.470 8.470 8.396 0.074 RESID 273 (L): N 125.150 125.150 117.278 7.872 RESID 273 (L): HA 4.200 4.200 4.480 -0.280 RESID 273 (L): C 175.130 175.130 176.724 -1.594 RESID 273 (L): CA 55.940 55.940 55.048 0.892 RESID 273 (L): CB 43.330 43.330 43.077 0.253 RESID 273 (L): H 8.610 8.610 8.412 0.198 RESID 274 (G): N 102.380 102.380 103.857 -1.477 RESID 274 (G): C 171.630 171.630 172.137 -0.507 RESID 274 (G): CA 44.480 44.480 44.919 -0.439 RESID 274 (G): H 7.170 7.170 7.596 -0.426 RESID 275 (D): N 116.430 116.430 125.178 -8.748 RESID 275 (D): HA 5.760 5.760 5.142 0.618 RESID 275 (D): C 174.880 174.880 173.988 0.892 RESID 275 (D): CA 53.160 53.160 54.210 -1.050 RESID 275 (D): CB 45.720 45.720 43.386 2.334 RESID 275 (D): H 8.500 8.500 8.360 0.140 RESID 276 (I): N 118.640 118.640 123.635 -4.995 RESID 276 (I): HA 5.220 5.220 4.444 0.776 RESID 276 (I): C 173.900 173.900 173.678 0.222 RESID 276 (I): CA 58.730 58.730 60.354 -1.624 RESID 276 (I): CB 43.680 43.680 43.252 0.428 RESID 276 (I): H 9.930 9.930 8.899 1.031 RESID 277 (C): N 128.550 128.550 126.672 1.878 RESID 277 (C): HA 4.560 4.560 5.155 -0.595 RESID 277 (C): C 173.900 173.900 173.708 0.192 RESID 277 (C): CA 56.340 56.340 56.420 -0.080 RESID 277 (C): CB 25.930 25.930 27.900 -1.970 RESID 277 (C): H 8.920 8.920 8.952 -0.032 RESID 278 (F): N 121.320 121.320 125.910 -4.590 RESID 278 (F): HA 5.330 5.330 5.228 0.102 RESID 278 (F): C 173.180 173.180 174.111 -0.931 RESID 278 (F): CA 54.720 54.720 54.389 0.331 RESID 278 (F): CB 43.080 43.080 40.707 2.373 RESID 278 (F): H 7.650 7.650 7.676 -0.025 RESID 279 (S): N 116.160 116.160 117.249 -1.089 RESID 279 (S): HA 5.870 5.870 5.037 0.833 RESID 279 (S): C 172.820 172.820 173.873 -1.053 RESID 279 (S): CA 54.990 54.990 58.095 -3.105 RESID 279 (S): CB 66.260 66.260 63.890 2.370 RESID 279 (S): H 9.920 9.920 9.131 0.789 RESID 280 (L): N 121.460 121.460 126.366 -4.906 RESID 280 (L): HA 5.100 5.100 4.548 0.552 RESID 280 (L): C 174.900 174.900 175.716 -0.816 RESID 280 (L): CA 53.020 53.020 54.323 -1.303 RESID 280 (L): CB 46.790 46.790 40.664 6.126 RESID 280 (L): H 8.270 8.270 8.476 -0.206 RESID 281 (R): N 120.480 120.480 120.227 0.253 RESID 281 (R): HA 4.740 4.740 4.618 0.122 RESID 281 (R): C 173.410 173.410 173.304 0.106 RESID 281 (R): CA 54.810 54.810 54.978 -0.168 RESID 281 (R): CB 34.560 34.560 33.216 1.344 RESID 281 (R): H 8.240 8.240 8.017 0.223 RESID 282 (Y): N 127.490 127.490 120.980 6.510 RESID 282 (Y): HA 5.490 5.490 4.754 0.736 RESID 282 (Y): C 174.270 174.270 173.615 0.655 RESID 282 (Y): CA 56.410 56.410 56.196 0.214 RESID 282 (Y): CB 39.740 39.740 42.758 -3.018 RESID 282 (Y): H 9.370 9.370 8.503 0.867 RESID 283 (V): N 127.660 127.660 124.637 3.023 RESID 283 (V): HA 4.240 4.240 4.338 -0.098 RESID 283 (V): CA 58.700 58.700 59.025 -0.325 RESID 283 (V): CB 32.450 32.450 32.324 0.126 RESID 283 (V): H 7.480 7.480 8.364 -0.884 RESID 284 (P): HA 3.780 3.780 4.318 -0.538 RESID 284 (P): C 178.150 178.150 177.104 1.046 RESID 284 (P): CA 65.540 65.540 64.604 0.936 RESID 284 (P): CB 32.360 32.360 31.499 0.861 RESID 285 (T): N 109.040 109.040 113.636 -4.596 RESID 285 (T): HA 3.850 3.850 4.149 -0.299 RESID 285 (T): C 174.880 174.880 174.877 0.003 RESID 285 (T): CA 64.490 64.490 64.599 -0.109 RESID 285 (T): CB 68.150 68.150 68.337 -0.187 RESID 285 (T): H 7.690 7.690 7.893 -0.203 RESID 286 (A): N 119.760 119.760 121.135 -1.375 RESID 286 (A): HA 4.380 4.380 4.492 -0.112 RESID 286 (A): C 177.040 177.040 176.936 0.104 RESID 286 (A): CA 51.450 51.450 51.753 -0.303 RESID 286 (A): CB 20.320 20.320 20.690 -0.370 RESID 286 (A): H 6.520 6.520 7.302 -0.782 RESID 287 (G): N 109.040 109.040 108.934 0.106 RESID 287 (G): C 173.990 173.990 172.970 1.020 RESID 287 (G): CA 47.150 47.150 45.167 1.983 RESID 287 (G): H 7.690 7.690 7.903 -0.213 RESID 288 (K): N 117.030 117.030 115.918 1.112 RESID 288 (K): HA 4.890 4.890 5.013 -0.123 RESID 288 (K): C 173.910 173.910 174.261 -0.351 RESID 288 (K): CA 55.100 55.100 54.341 0.759 RESID 288 (K): CB 35.520 35.520 35.973 -0.453 RESID 288 (K): H 6.630 6.630 7.473 -0.843 RESID 289 (L): N 131.970 131.970 121.130 10.840 RESID 289 (L): HA 5.480 5.480 4.649 0.831 RESID 289 (L): C 174.750 174.750 176.880 -2.130 RESID 289 (L): CA 53.620 53.620 55.082 -1.462 RESID 289 (L): CB 45.840 45.840 43.738 2.102 RESID 289 (L): H 9.260 9.260 9.016 0.244 RESID 290 (T): N 124.180 124.180 118.068 6.112 RESID 290 (T): HA 5.260 5.260 4.787 0.473 RESID 290 (T): C 173.650 173.650 173.518 0.132 RESID 290 (T): CA 62.070 62.070 62.285 -0.215 RESID 290 (T): CB 70.920 70.920 69.426 1.494 RESID 290 (T): H 9.770 9.770 8.184 1.586 RESID 291 (V): N 129.970 129.970 128.395 1.575 RESID 291 (V): HA 5.010 5.010 4.255 0.754 RESID 291 (V): C 174.510 174.510 175.173 -0.663 RESID 291 (V): CA 59.970 59.970 62.119 -2.149 RESID 291 (V): CB 34.900 34.900 32.644 2.256 RESID 291 (V): H 9.510 9.510 8.967 0.543 RESID 292 (V): N 125.670 125.670 128.438 -2.768 RESID 292 (V): HA 4.830 4.830 4.983 -0.153 RESID 292 (V): C 177.610 177.610 175.821 1.789 RESID 292 (V): CA 60.370 60.370 60.617 -0.247 RESID 292 (V): CB 32.230 32.230 31.767 0.463 RESID 292 (V): H 8.650 8.650 8.572 0.078 RESID 293 (I): N 125.630 125.630 128.328 -2.698 RESID 293 (I): HA 4.010 4.010 4.243 -0.233 RESID 293 (I): C 175.140 175.140 176.374 -1.234 RESID 293 (I): CA 58.560 58.560 62.031 -3.471 RESID 293 (I): CB 34.580 34.580 37.351 -2.771 RESID 293 (I): H 9.100 9.100 8.230 0.870 RESID 294 (L): N 130.570 130.570 129.881 0.689 RESID 294 (L): HA 4.110 4.110 4.431 -0.321 RESID 294 (L): C 175.250 175.250 176.942 -1.692 RESID 294 (L): CA 58.210 58.210 57.413 0.796 RESID 294 (L): CB 41.470 41.470 42.453 -0.983 RESID 294 (L): H 8.260 8.260 8.468 -0.208 RESID 295 (E): N 111.970 111.970 111.245 0.725 RESID 295 (E): HA 5.050 5.050 5.279 -0.229 RESID 295 (E): C 172.250 172.250 174.301 -2.051 RESID 295 (E): CA 54.970 54.970 54.991 -0.021 RESID 295 (E): CB 32.990 32.990 33.183 -0.193 RESID 295 (E): H 7.490 7.490 7.808 -0.318 RESID 296 (A): N 121.530 121.530 120.712 0.818 RESID 296 (A): HA 5.550 5.550 4.785 0.765 RESID 296 (A): C 174.560 174.560 175.569 -1.009 RESID 296 (A): CA 50.780 50.780 50.909 -0.129 RESID 296 (A): CB 22.690 22.690 22.770 -0.080 RESID 296 (A): H 9.170 9.170 7.995 1.175 RESID 297 (K): N 116.690 116.690 120.844 -4.154 RESID 297 (K): HA 5.380 5.380 4.633 0.747 RESID 297 (K): C 174.200 174.200 175.393 -1.193 RESID 297 (K): CA 54.970 54.970 55.693 -0.723 RESID 297 (K): CB 37.660 37.660 31.798 5.862 RESID 297 (K): H 9.190 9.190 8.605 0.585 RESID 298 (N): N 115.540 115.540 115.195 0.345 RESID 298 (N): HA 4.150 4.150 4.789 -0.639 RESID 298 (N): C 173.850 173.850 175.433 -1.583 RESID 298 (N): CA 53.600 53.600 53.271 0.329 RESID 298 (N): CB 37.000 37.000 40.391 -3.390 RESID 298 (N): H 8.640 8.640 8.158 0.482 RESID 299 (L): N 114.360 114.360 123.939 -9.579 RESID 299 (L): HA 4.500 4.500 4.494 0.006 RESID 299 (L): C 174.750 174.750 175.540 -0.790 RESID 299 (L): CA 55.010 55.010 53.757 1.253 RESID 299 (L): CB 42.820 42.820 39.687 3.133 RESID 299 (L): H 8.210 8.210 7.932 0.278 RESID 300 (K): N 119.660 119.660 123.439 -3.779 RESID 300 (K): HA 3.900 3.900 4.198 -0.298 RESID 300 (K): C 175.130 175.130 176.098 -0.968 RESID 300 (K): CA 56.630 56.630 56.063 0.567 RESID 300 (K): CB 35.060 35.060 33.883 1.177 RESID 300 (K): H 6.830 6.830 8.270 -1.440 RESID 301 (K): N 124.550 124.550 123.423 1.127 RESID 301 (K): HA 3.760 3.760 4.182 -0.422 RESID 301 (K): C 175.590 175.590 176.925 -1.335 RESID 301 (K): CA 56.900 56.900 57.543 -0.643 RESID 301 (K): CB 32.990 32.990 30.969 2.021 RESID 301 (K): H 8.060 8.060 8.595 -0.535 RESID 302 (M): N 122.790 122.790 119.284 3.506 RESID 302 (M): HA 4.720 4.720 4.472 0.248 RESID 302 (M): C 176.510 176.510 176.583 -0.073 RESID 302 (M): CA 53.860 53.860 56.614 -2.754 RESID 302 (M): CB 32.590 32.590 33.222 -0.632 RESID 302 (M): H 7.970 7.970 7.834 0.136 RESID 303 (D): N 124.630 124.630 122.353 2.277 RESID 303 (D): HA 5.030 5.030 4.625 0.405 RESID 303 (D): CA 52.810 52.810 54.154 -1.345 RESID 303 (D): CB 41.950 41.950 41.888 0.062 RESID 303 (D): H 8.080 8.080 8.104 -0.024 RESID 304 (V): N 125.910 125.910 127.145 -1.235 RESID 304 (V): HA 3.690 3.690 3.845 -0.155 RESID 304 (V): C 176.820 176.820 176.418 0.402 RESID 304 (V): CA 64.750 64.750 63.400 1.350 RESID 304 (V): CB 31.120 31.120 30.544 0.577 RESID 304 (V): H 8.760 8.760 8.641 0.119 RESID 305 (G): N 115.560 115.560 114.243 1.317 RESID 305 (G): C 174.160 174.160 174.040 0.120 RESID 305 (G): CA 45.740 45.740 44.846 0.894 RESID 305 (G): H 8.830 8.830 8.048 0.782 RESID 306 (G): N 109.040 109.040 107.599 1.441 RESID 306 (G): C 173.030 173.030 172.524 0.506 RESID 306 (G): CA 45.040 45.040 44.773 0.267 RESID 306 (G): H 7.690 7.690 7.836 -0.146 RESID 307 (L): N 124.610 124.610 119.542 5.068 RESID 307 (L): HA 4.580 4.580 4.695 -0.115 RESID 307 (L): CA 53.470 53.470 53.466 0.004 RESID 307 (L): CB 42.060 42.060 45.290 -3.230 RESID 307 (L): H 8.410 8.410 8.285 0.125 RESID 308 (S): N 115.270 115.270 113.855 1.415 RESID 308 (S): HA 4.490 4.490 4.577 -0.087 RESID 308 (S): CA 57.250 57.250 57.948 -0.698 RESID 308 (S): CB 68.290 68.290 65.319 2.971 RESID 308 (S): H 7.080 7.080 8.429 -1.349 RESID 309 (D): N 121.280 121.280 121.693 -0.413 RESID 309 (D): HA 5.880 5.880 5.246 0.634 RESID 309 (D): CA 52.000 52.000 51.827 0.173 RESID 309 (D): CB 42.350 42.350 42.640 -0.290 RESID 309 (D): H 9.270 9.270 9.380 -0.110 RESID 310 (P): HA 5.680 5.680 4.657 1.023 RESID 310 (P): C 179.050 179.050 175.588 3.462 RESID 310 (P): CA 62.970 62.970 62.504 0.466 RESID 310 (P): CB 32.940 32.940 32.404 0.536 RESID 311 (Y): N 122.860 122.860 123.211 -0.351 RESID 311 (Y): HA 4.740 4.740 4.709 0.031 RESID 311 (Y): C 170.780 170.780 173.187 -2.407 RESID 311 (Y): CA 55.640 55.640 57.625 -1.985 RESID 311 (Y): CB 41.950 41.950 41.874 0.076 RESID 311 (Y): H 9.130 9.130 8.538 0.592 RESID 312 (V): N 120.460 120.460 121.931 -1.471 RESID 312 (V): HA 4.840 4.840 5.095 -0.255 RESID 312 (V): C 174.430 174.430 173.654 0.776 RESID 312 (V): CA 60.110 60.110 59.001 1.109 RESID 312 (V): CB 33.430 33.430 35.909 -2.479 RESID 312 (V): H 8.570 8.570 8.067 0.503 RESID 313 (K): N 125.500 125.500 120.153 5.347 RESID 313 (K): HA 4.840 4.840 4.553 0.287 RESID 313 (K): C 174.300 174.300 174.519 -0.219 RESID 313 (K): CA 54.680 54.680 54.321 0.359 RESID 313 (K): CB 36.140 36.140 34.863 1.277 RESID 313 (K): H 9.050 9.050 8.816 0.234 RESID 314 (I): N 123.760 123.760 125.371 -1.611 RESID 314 (I): HA 4.780 4.780 4.192 0.588 RESID 314 (I): C 174.700 174.700 173.411 1.289 RESID 314 (I): CA 60.050 60.050 59.711 0.339 RESID 314 (I): CB 41.800 41.800 39.281 2.519 RESID 314 (I): H 8.770 8.770 8.013 0.757 RESID 315 (H): N 122.820 122.820 126.661 -3.841 RESID 315 (H): HA 5.340 5.340 4.953 0.387 RESID 315 (H): C 173.540 173.540 174.587 -1.047 RESID 315 (H): CA 54.590 54.590 54.099 0.491 RESID 315 (H): CB 34.280 34.280 32.019 2.261 RESID 315 (H): H 9.070 9.070 8.919 0.151 RESID 316 (L): N 124.780 124.780 121.068 3.712 RESID 316 (L): HA 4.760 4.760 4.719 0.041 RESID 316 (L): C 174.720 174.720 175.290 -0.570 RESID 316 (L): CA 53.480 53.480 53.950 -0.470 RESID 316 (L): CB 44.010 44.010 42.536 1.474 RESID 316 (L): H 8.350 8.350 8.228 0.122 RESID 317 (M): N 125.550 125.550 121.539 4.011 RESID 317 (M): HA 5.360 5.360 5.024 0.336 RESID 317 (M): C 174.720 174.720 174.167 0.553 RESID 317 (M): CA 53.490 53.490 54.877 -1.387 RESID 317 (M): CB 35.800 35.800 36.537 -0.737 RESID 317 (M): H 9.240 9.240 9.019 0.221 RESID 318 (Q): N 118.130 118.130 121.776 -3.646 RESID 318 (Q): HA 4.350 4.350 4.731 -0.381 RESID 318 (Q): C 175.850 175.850 175.499 0.351 RESID 318 (Q): CA 56.330 56.330 54.869 1.461 RESID 318 (Q): CB 32.240 32.240 32.500 -0.260 RESID 318 (Q): H 8.510 8.510 9.070 -0.560 RESID 319 (N): N 127.590 127.590 125.243 2.347 RESID 319 (N): HA 4.250 4.250 4.358 -0.108 RESID 319 (N): C 174.650 174.650 174.663 -0.013 RESID 319 (N): CA 54.180 54.180 54.166 0.014 RESID 319 (N): CB 37.640 37.640 38.322 -0.682 RESID 319 (N): H 9.430 9.430 9.547 -0.117 RESID 320 (G): N 104.030 104.030 103.047 0.983 RESID 320 (G): C 173.160 173.160 173.446 -0.286 RESID 320 (G): CA 45.480 45.480 45.286 0.194 RESID 320 (G): H 8.950 8.950 8.732 0.218 RESID 321 (K): N 120.220 120.220 120.312 -0.092 RESID 321 (K): HA 4.400 4.400 4.805 -0.405 RESID 321 (K): C 175.370 175.370 175.866 -0.496 RESID 321 (K): CA 54.340 54.340 53.812 0.528 RESID 321 (K): CB 34.230 34.230 34.979 -0.749 RESID 321 (K): H 7.650 7.650 7.771 -0.121 RESID 322 (R): N 123.540 123.540 124.131 -0.591 RESID 322 (R): HA 4.410 4.410 4.310 0.100 RESID 322 (R): C 175.650 175.650 175.176 0.474 RESID 322 (R): CA 56.620 56.620 57.216 -0.596 RESID 322 (R): CB 29.960 29.960 30.327 -0.367 RESID 322 (R): H 8.700 8.700 8.770 -0.070 RESID 323 (L): N 127.220 127.220 125.853 1.367 RESID 323 (L): HA 4.350 4.350 4.488 -0.138 RESID 323 (L): C 177.380 177.380 176.647 0.733 RESID 323 (L): CA 56.230 56.230 55.319 0.911 RESID 323 (L): CB 42.950 42.950 43.888 -0.938 RESID 323 (L): H 9.270 9.270 8.931 0.339 RESID 324 (K): N 115.210 115.210 117.306 -2.096 RESID 324 (K): HA 4.670 4.670 4.687 -0.017 RESID 324 (K): C 174.480 174.480 174.253 0.227 RESID 324 (K): CA 54.460 54.460 55.149 -0.689 RESID 324 (K): CB 37.580 37.580 36.937 0.643 RESID 324 (K): H 7.410 7.410 7.507 -0.097 RESID 325 (K): N 122.420 122.420 120.460 1.960 RESID 325 (K): HA 5.320 5.320 4.812 0.508 RESID 325 (K): C 174.700 174.700 175.885 -1.185 RESID 325 (K): CA 54.970 54.970 55.018 -0.048 RESID 325 (K): CB 35.730 35.730 34.376 1.354 RESID 325 (K): H 8.470 8.470 8.388 0.082 RESID 326 (K): N 122.740 122.740 124.159 -1.419 RESID 326 (K): HA 4.630 4.630 4.688 -0.058 RESID 326 (K): C 174.330 174.330 174.649 -0.319 RESID 326 (K): CA 53.560 53.560 54.818 -1.258 RESID 326 (K): CB 37.960 37.960 36.249 1.710 RESID 326 (K): H 8.850 8.850 8.977 -0.127 RESID 327 (K): N 118.070 118.070 120.141 -2.071 RESID 327 (K): HA 5.380 5.380 4.503 0.877 RESID 327 (K): C 174.810 174.810 175.776 -0.966 RESID 327 (K): CA 55.120 55.120 54.781 0.340 RESID 327 (K): CB 36.900 36.900 35.452 1.448 RESID 327 (K): H 8.310 8.310 8.414 -0.104 RESID 328 (T): N 110.590 110.590 115.099 -4.509 RESID 328 (T): HA 4.850 4.850 4.668 0.182 RESID 328 (T): C 175.550 175.550 172.670 2.880 RESID 328 (T): CA 60.950 60.950 60.803 0.147 RESID 328 (T): CB 73.290 73.290 71.380 1.910 RESID 328 (T): H 8.650 8.650 7.954 0.696 RESID 329 (T): N 109.520 109.520 121.590 -12.070 RESID 329 (T): HA 4.120 4.120 4.574 -0.454 RESID 329 (T): C 173.570 173.570 173.170 0.400 RESID 329 (T): CA 62.710 62.710 61.482 1.228 RESID 329 (T): CB 70.920 70.920 69.210 1.710 RESID 329 (T): H 9.420 9.420 8.327 1.093 RESID 330 (I): N 119.070 119.070 123.576 -4.506 RESID 330 (I): HA 4.230 4.230 4.031 0.199 RESID 330 (I): C 177.050 177.050 175.235 1.815 RESID 330 (I): CA 61.060 61.060 59.035 2.025 RESID 330 (I): CB 40.200 40.200 39.132 1.068 RESID 330 (I): H 8.060 8.060 8.200 -0.140 RESID 331 (K): N 127.440 127.440 122.743 4.697 RESID 331 (K): HA 4.620 4.620 4.432 0.188 RESID 331 (K): C 174.080 174.080 176.152 -2.072 RESID 331 (K): CA 52.170 52.170 55.177 -3.007 RESID 331 (K): CB 31.610 31.610 32.394 -0.784 RESID 331 (K): H 7.970 7.970 8.567 -0.597 RESID 332 (K): N 118.220 118.220 122.326 -4.106 RESID 332 (K): HA 4.630 4.630 4.325 0.305 RESID 332 (K): C 177.270 177.270 177.169 0.101 RESID 332 (K): CA 55.310 55.310 56.413 -1.103 RESID 332 (K): CB 33.550 33.550 33.085 0.465 RESID 332 (K): H 8.000 8.000 8.555 -0.555 RESID 333 (N): N 122.920 122.920 117.971 4.949 RESID 333 (N): HA 4.250 4.250 4.446 -0.196 RESID 333 (N): C 173.470 173.470 173.823 -0.353 RESID 333 (N): CA 54.030 54.030 54.489 -0.459 RESID 333 (N): CB 37.910 37.910 37.732 0.178 RESID 333 (N): H 9.710 9.710 9.265 0.445 RESID 334 (T): N 112.090 112.090 112.051 0.039 RESID 334 (T): HA 4.600 4.600 4.621 -0.021 RESID 334 (T): C 170.000 170.000 173.929 -3.929 RESID 334 (T): CA 60.580 60.580 60.617 -0.037 RESID 334 (T): CB 68.600 68.600 71.637 -3.037 RESID 334 (T): H 8.630 8.630 7.463 1.167 RESID 335 (L): N 121.880 121.880 122.569 -0.689 RESID 335 (L): HA 4.500 4.500 4.649 -0.149 RESID 335 (L): C 173.970 173.970 176.530 -2.560 RESID 335 (L): CA 52.790 52.790 56.322 -3.532 RESID 335 (L): CB 40.560 40.560 42.610 -2.050 RESID 335 (L): H 8.530 8.530 8.446 0.084 RESID 336 (N): N 115.420 115.420 116.926 -1.506 RESID 336 (N): HA 5.500 5.500 5.441 0.059 RESID 336 (N): CA 51.190 51.190 50.194 0.996 RESID 336 (N): CB 41.620 41.620 39.129 2.491 RESID 336 (N): H 8.540 8.540 8.017 0.523 RESID 337 (P): HA 4.170 4.170 4.417 -0.247 RESID 337 (P): C 173.480 173.480 175.409 -1.929 RESID 337 (P): CA 62.710 62.710 63.308 -0.598 RESID 337 (P): CB 32.610 32.610 30.539 2.071 RESID 338 (Y): N 120.550 120.550 126.275 -5.725 RESID 338 (Y): HA 4.470 4.470 4.801 -0.331 RESID 338 (Y): C 174.390 174.390 173.812 0.578 RESID 338 (Y): CA 57.740 57.740 56.845 0.895 RESID 338 (Y): CB 40.530 40.530 41.267 -0.738 RESID 338 (Y): H 8.060 8.060 8.193 -0.133 RESID 339 (Y): N 122.140 122.140 128.257 -6.117 RESID 339 (Y): HA 4.400 4.400 4.102 0.298 RESID 339 (Y): C 175.190 175.190 173.936 1.254 RESID 339 (Y): CA 59.040 59.040 58.469 0.571 RESID 339 (Y): CB 40.290 40.290 41.709 -1.419 RESID 339 (Y): H 8.080 8.080 8.049 0.031 RESID 340 (N): N 120.260 120.260 119.394 0.866 RESID 340 (N): HA 4.080 4.080 4.594 -0.514 RESID 340 (N): C 173.510 173.510 173.914 -0.404 RESID 340 (N): CA 53.960 53.960 54.091 -0.131 RESID 340 (N): CB 37.450 37.450 37.624 -0.174 RESID 340 (N): H 8.130 8.130 7.949 0.181 RESID 341 (E): N 117.370 117.370 122.096 -4.726 RESID 341 (E): HA 4.300 4.300 4.479 -0.179 RESID 341 (E): C 173.000 173.000 174.494 -1.494 RESID 341 (E): CA 55.470 55.470 54.384 1.086 RESID 341 (E): CB 33.320 33.320 33.350 -0.030 RESID 341 (E): H 7.530 7.530 7.960 -0.430 RESID 342 (S): N 117.330 117.330 117.067 0.263 RESID 342 (S): HA 4.740 4.740 4.731 0.009 RESID 342 (S): C 172.930 172.930 173.464 -0.534 RESID 342 (S): CA 56.810 56.810 57.823 -1.013 RESID 342 (S): CB 64.720 64.720 63.373 1.347 RESID 342 (S): H 8.010 8.010 8.311 -0.301 RESID 343 (F): N 123.520 123.520 127.248 -3.728 RESID 343 (F): HA 4.480 4.480 4.768 -0.288 RESID 343 (F): C 173.480 173.480 175.097 -1.617 RESID 343 (F): CA 57.280 57.280 56.700 0.579 RESID 343 (F): CB 43.130 43.130 38.647 4.484 RESID 343 (F): H 8.780 8.780 8.982 -0.202 RESID 344 (S): N 116.700 116.700 120.223 -3.523 RESID 344 (S): HA 5.480 5.480 5.495 -0.015 RESID 344 (S): C 172.170 172.170 173.415 -1.245 RESID 344 (S): CA 57.210 57.210 57.411 -0.201 RESID 344 (S): CB 66.140 66.140 64.551 1.589 RESID 344 (S): H 8.430 8.430 8.698 -0.268 RESID 345 (F): N 119.990 119.990 122.206 -2.216 RESID 345 (F): HA 4.800 4.800 4.798 0.002 RESID 345 (F): C 173.440 173.440 173.575 -0.135 RESID 345 (F): CA 56.080 56.080 56.135 -0.055 RESID 345 (F): CB 43.520 43.520 42.157 1.363 RESID 345 (F): H 9.440 9.440 8.709 0.731 RESID 346 (E): N 124.120 124.120 128.712 -4.592 RESID 346 (E): HA 4.890 4.890 4.281 0.609 RESID 346 (E): C 175.510 175.510 175.069 0.441 RESID 346 (E): CA 55.880 55.880 55.983 -0.103 RESID 346 (E): CB 29.220 29.220 27.987 1.233 RESID 346 (E): H 9.000 9.000 8.997 0.003 RESID 347 (V): N 125.140 125.140 119.064 6.076 RESID 347 (V): HA 4.390 4.390 4.365 0.025 RESID 347 (V): CA 59.350 59.350 57.837 1.513 RESID 347 (V): CB 35.710 35.710 34.448 1.262 RESID 347 (V): H 8.470 8.470 7.644 0.826 RESID 348 (P): HA 4.550 4.550 4.405 0.145 RESID 348 (P): C 177.330 177.330 178.037 -0.707 RESID 348 (P): CA 62.850 62.850 62.540 0.310 RESID 348 (P): CB 32.870 32.870 31.915 0.955 RESID 349 (F): N 125.590 125.590 118.664 6.926 RESID 349 (F): HA 4.610 4.610 3.892 0.718 RESID 349 (F): C 177.630 177.630 176.985 0.645 RESID 349 (F): CA 61.050 61.050 60.070 0.980 RESID 349 (F): CB 38.960 38.960 37.215 1.745 RESID 349 (F): H 9.250 9.250 7.667 1.583 RESID 350 (E): N 116.260 116.260 118.787 -2.527 RESID 350 (E): HA 3.870 3.870 4.168 -0.298 RESID 350 (E): C 176.960 176.960 177.667 -0.707 RESID 350 (E): CA 58.870 58.870 58.077 0.793 RESID 350 (E): CB 28.590 28.590 28.350 0.240 RESID 350 (E): H 9.120 9.120 8.373 0.747 RESID 351 (Q): N 116.390 116.390 118.786 -2.396 RESID 351 (Q): HA 4.300 4.300 4.294 0.006 RESID 351 (Q): C 177.670 177.670 177.417 0.253 RESID 351 (Q): CA 55.020 55.020 56.056 -1.036 RESID 351 (Q): CB 30.360 30.360 29.147 1.213 RESID 351 (Q): H 8.080 8.080 7.802 0.278 RESID 352 (I): N 120.350 120.350 121.136 -0.786 RESID 352 (I): HA 3.900 3.900 3.868 0.032 RESID 352 (I): C 174.820 174.820 175.888 -1.068 RESID 352 (I): CA 60.850 60.850 64.205 -3.355 RESID 352 (I): CB 38.610 38.610 38.287 0.323 RESID 352 (I): H 7.110 7.110 7.305 -0.195 RESID 353 (Q): N 116.230 116.230 115.172 1.058 RESID 353 (Q): HA 4.290 4.290 4.458 -0.168 RESID 353 (Q): C 176.520 176.520 175.709 0.811 RESID 353 (Q): CA 57.040 57.040 55.677 1.363 RESID 353 (Q): CB 27.700 27.700 27.999 -0.299 RESID 353 (Q): H 8.110 8.110 8.203 -0.093 RESID 354 (K): N 114.900 114.900 116.593 -1.693 RESID 354 (K): HA 4.010 4.010 4.282 -0.272 RESID 354 (K): C 175.920 175.920 175.490 0.430 RESID 354 (K): CA 55.090 55.090 55.523 -0.433 RESID 354 (K): CB 33.610 33.610 33.218 0.392 RESID 354 (K): H 7.750 7.750 7.705 0.045 RESID 355 (V): N 112.960 112.960 114.121 -1.161 RESID 355 (V): HA 4.810 4.810 4.642 0.168 RESID 355 (V): C 174.780 174.780 173.826 0.954 RESID 355 (V): CA 60.450 60.450 59.695 0.755 RESID 355 (V): CB 34.320 34.320 35.321 -1.001 RESID 355 (V): H 6.900 6.900 7.273 -0.373 RESID 356 (Q): N 118.230 118.230 122.129 -3.899 RESID 356 (Q): HA 4.370 4.370 4.893 -0.523 RESID 356 (Q): C 174.390 174.390 174.153 0.237 RESID 356 (Q): CA 54.410 54.410 54.764 -0.354 RESID 356 (Q): CB 30.820 30.820 31.471 -0.651 RESID 356 (Q): H 8.560 8.560 8.281 0.279 RESID 357 (V): N 122.080 122.080 127.077 -4.997 RESID 357 (V): HA 4.580 4.580 4.668 -0.088 RESID 357 (V): C 173.860 173.860 173.688 0.172 RESID 357 (V): CA 61.190 61.190 60.454 0.736 RESID 357 (V): CB 31.950 31.950 34.153 -2.203 RESID 357 (V): H 8.300 8.300 9.136 -0.836 RESID 358 (V): N 127.800 127.800 126.759 1.041 RESID 358 (V): HA 4.270 4.270 5.184 -0.914 RESID 358 (V): C 174.840 174.840 174.189 0.651 RESID 358 (V): CA 61.240 61.240 59.462 1.778 RESID 358 (V): CB 33.020 33.020 35.417 -2.397 RESID 358 (V): H 9.010 9.010 9.190 -0.180 RESID 359 (V): N 129.800 129.800 130.426 -0.626 RESID 359 (V): HA 4.490 4.490 4.085 0.405 RESID 359 (V): C 173.580 173.580 175.042 -1.462 RESID 359 (V): CA 61.480 61.480 61.684 -0.204 RESID 359 (V): CB 33.530 33.530 31.372 2.158 RESID 359 (V): H 9.120 9.120 8.190 0.930 RESID 360 (T): N 122.290 122.290 124.854 -2.564 RESID 360 (T): HA 4.770 4.770 4.551 0.219 RESID 360 (T): C 173.010 173.010 173.682 -0.672 RESID 360 (T): CA 61.360 61.360 62.259 -0.899 RESID 360 (T): CB 70.860 70.860 69.242 1.618 RESID 360 (T): H 8.750 8.750 8.813 -0.063 RESID 361 (V): N 125.180 125.180 128.507 -3.327 RESID 361 (V): HA 4.670 4.670 4.043 0.627 RESID 361 (V): C 174.220 174.220 174.382 -0.162 RESID 361 (V): CA 61.000 61.000 62.429 -1.429 RESID 361 (V): CB 31.960 31.960 32.302 -0.342 RESID 361 (V): H 8.580 8.580 8.568 0.012 RESID 362 (L): N 127.950 127.950 127.957 -0.007 RESID 362 (L): HA 4.750 4.750 4.720 0.030 RESID 362 (L): C 173.470 173.470 174.192 -0.722 RESID 362 (L): CA 55.470 55.470 53.290 2.180 RESID 362 (L): CB 44.440 44.440 47.361 -2.921 RESID 362 (L): H 8.860 8.860 8.964 -0.104 RESID 363 (D): N 116.580 116.580 117.788 -1.208 RESID 363 (D): HA 4.810 4.810 5.203 -0.393 RESID 363 (D): C 175.870 175.870 174.270 1.600 RESID 363 (D): CA 52.020 52.020 52.788 -0.768 RESID 363 (D): CB 44.160 44.160 44.302 -0.142 RESID 363 (D): H 8.380 8.380 8.016 0.364 RESID 364 (Y): N 127.590 127.590 120.784 6.806 RESID 364 (Y): HA 4.310 4.310 4.670 -0.360 RESID 364 (Y): C 175.260 175.260 174.779 0.481 RESID 364 (Y): CA 59.750 59.750 55.858 3.892 RESID 364 (Y): CB 39.300 39.300 38.583 0.717 RESID 364 (Y): H 9.380 9.380 8.418 0.962 RESID 365 (D): N 131.500 131.500 122.669 8.831 RESID 365 (D): HA 4.590 4.590 4.372 0.218 RESID 365 (D): C 172.480 172.480 175.929 -3.449 RESID 365 (D): CA 52.630 52.630 55.582 -2.952 RESID 365 (D): CB 41.910 41.910 40.974 0.936 RESID 365 (D): H 7.800 7.800 8.507 -0.707 RESID 366 (K): N 120.720 120.720 124.896 -4.176 RESID 366 (K): HA 3.840 3.840 3.929 -0.089 RESID 366 (K): C 176.440 176.440 175.896 0.544 RESID 366 (K): CA 58.400 58.400 57.360 1.040 RESID 366 (K): CB 33.030 33.030 30.966 2.064 RESID 366 (K): H 8.030 8.030 8.830 -0.800 RESID 367 (I): N 117.460 117.460 115.006 2.454 RESID 367 (I): HA 4.080 4.080 3.766 0.314 RESID 367 (I): C 176.200 176.200 175.965 0.235 RESID 367 (I): CA 60.910 60.910 62.383 -1.473 RESID 367 (I): CB 38.440 38.440 35.625 2.815 RESID 367 (I): H 7.790 7.790 8.423 -0.633 RESID 368 (G): N 113.730 113.730 109.233 4.497 RESID 368 (G): C 173.460 173.460 172.966 0.494 RESID 368 (G): CA 44.190 44.190 45.315 -1.125 RESID 368 (G): H 8.160 8.160 7.563 0.597 RESID 369 (K): N 119.980 119.980 121.807 -1.827 RESID 369 (K): HA 4.260 4.260 4.634 -0.374 RESID 369 (K): C 175.270 175.270 174.432 0.838 RESID 369 (K): CA 56.030 56.030 55.794 0.236 RESID 369 (K): CB 33.090 33.090 34.758 -1.668 RESID 369 (K): H 8.020 8.020 8.269 -0.249 RESID 370 (N): N 124.530 124.530 124.055 0.475 RESID 370 (N): HA 5.040 5.040 5.026 0.014 RESID 370 (N): CA 52.230 52.230 51.784 0.446 RESID 370 (N): CB 38.490 38.490 42.120 -3.630 RESID 370 (N): H 8.730 8.730 8.704 0.026 RESID 371 (D): N 123.520 123.520 118.904 4.616 RESID 371 (D): HA 4.590 4.590 4.636 -0.046 RESID 371 (D): CA 53.980 53.980 53.287 0.693 RESID 371 (D): CB 42.940 42.940 43.490 -0.550 RESID 371 (D): H 8.550 8.550 8.281 0.269 RESID 372 (A): N 124.120 124.120 121.891 2.229 RESID 372 (A): HA 4.210 4.210 4.146 0.064 RESID 372 (A): C 177.140 177.140 176.984 0.156 RESID 372 (A): CA 52.910 52.910 53.166 -0.256 RESID 372 (A): CB 17.740 17.740 17.602 0.138 RESID 372 (A): H 8.870 8.870 8.515 0.355 RESID 373 (I): N 123.110 123.110 117.314 5.796 RESID 373 (I): HA 3.850 3.850 4.258 -0.408 RESID 373 (I): C 176.450 176.450 176.430 0.020 RESID 373 (I): CA 64.670 64.670 60.869 3.801 RESID 373 (I): CB 38.900 38.900 39.317 -0.417 RESID 373 (I): H 9.490 9.490 8.022 1.468 RESID 374 (G): N 99.210 99.210 106.534 -7.324 RESID 374 (G): C 170.160 170.160 171.658 -1.498 RESID 374 (G): CA 46.130 46.130 45.547 0.583 RESID 374 (G): H 7.310 7.310 7.520 -0.210 RESID 375 (K): N 119.580 119.580 121.111 -1.531 RESID 375 (K): HA 5.520 5.520 5.582 -0.062 RESID 375 (K): C 173.600 173.600 174.563 -0.963 RESID 375 (K): CA 55.130 55.130 54.949 0.181 RESID 375 (K): CB 39.040 39.040 37.422 1.618 RESID 375 (K): H 9.600 9.600 8.880 0.720 RESID 376 (V): N 116.620 116.620 121.040 -4.420 RESID 376 (V): HA 4.670 4.670 3.960 0.710 RESID 376 (V): C 172.040 172.040 173.105 -1.065 RESID 376 (V): CA 60.670 60.670 59.520 1.150 RESID 376 (V): CB 35.220 35.220 35.748 -0.528 RESID 376 (V): H 8.910 8.910 7.926 0.984 RESID 377 (F): N 120.920 120.920 123.184 -2.264 RESID 377 (F): HA 5.690 5.690 5.315 0.375 RESID 377 (F): CA 55.460 55.460 54.857 0.603 RESID 377 (F): CB 44.420 44.420 40.145 4.275 RESID 377 (F): H 8.560 8.560 7.565 0.995 RESID 378 (V): N 108.500 108.500 116.379 -7.879 RESID 378 (V): HA 4.150 4.150 4.643 -0.493 RESID 378 (V): CA 58.140 58.140 59.274 -1.134 RESID 378 (V): CB 33.750 33.750 34.710 -0.960 RESID 378 (V): H 8.320 8.320 8.711 -0.391 RESID 379 (G): CA 41.340 41.340 44.641 -3.301 RESID 380 (Y): HA 4.010 4.010 4.168 -0.158 RESID 380 (Y): CA 59.880 59.880 60.521 -0.641 RESID 380 (Y): CB 37.860 37.860 38.890 -1.030 RESID 381 (N): HA 4.250 4.250 4.361 -0.111 RESID 381 (N): CA 54.170 54.170 52.441 1.729 RESID 381 (N): CB 37.810 37.810 36.422 1.388 RESID 382 (S): HA 4.140 4.140 4.661 -0.521 RESID 382 (S): C 172.760 172.760 174.385 -1.625 RESID 382 (S): CA 58.610 58.610 56.750 1.860 RESID 382 (S): CB 64.620 64.620 65.595 -0.975 RESID 383 (T): N 106.230 106.230 117.434 -11.204 RESID 383 (T): HA 4.730 4.730 4.454 0.276 RESID 383 (T): C 176.030 176.030 176.029 0.001 RESID 383 (T): CA 60.120 60.120 62.345 -2.225 RESID 383 (T): CB 72.950 72.950 69.704 3.246 RESID 383 (T): H 7.710 7.710 8.262 -0.552 RESID 384 (G): N 108.400 108.400 107.422 0.978 RESID 384 (G): C 175.920 175.920 173.853 2.067 RESID 384 (G): CA 47.150 47.150 46.364 0.786 RESID 384 (G): H 8.840 8.840 8.740 0.100 RESID 385 (A): N 129.610 129.610 121.612 7.998 RESID 385 (A): HA 4.110 4.110 4.492 -0.382 RESID 385 (A): C 179.670 179.670 179.224 0.446 RESID 385 (A): CA 54.310 54.310 52.899 1.411 RESID 385 (A): CB 18.100 18.100 19.629 -1.529 RESID 385 (A): H 9.310 9.310 7.928 1.382 RESID 386 (E): N 121.720 121.720 120.755 0.965 RESID 386 (E): HA 4.110 4.110 4.183 -0.073 RESID 386 (E): C 175.960 175.960 179.114 -3.154 RESID 386 (E): CA 62.450 62.450 59.545 2.905 RESID 386 (E): CB 29.830 29.830 29.037 0.793 RESID 386 (E): H 8.140 8.140 8.402 -0.262 RESID 387 (L): N 122.820 122.820 121.557 1.263 RESID 387 (L): HA 4.140 4.140 4.263 -0.123 RESID 387 (L): C 179.580 179.580 178.608 0.972 RESID 387 (L): CA 56.900 56.900 58.121 -1.221 RESID 387 (L): CB 40.270 40.270 41.736 -1.466 RESID 387 (L): H 6.570 6.570 7.871 -1.301 RESID 388 (R): N 119.950 119.950 119.071 0.879 RESID 388 (R): HA 4.090 4.090 4.020 0.070 RESID 388 (R): C 177.240 177.240 178.020 -0.780 RESID 388 (R): CA 59.220 59.220 59.532 -0.312 RESID 388 (R): CB 29.990 29.990 30.004 -0.014 RESID 388 (R): H 8.120 8.120 7.851 0.269 RESID 389 (H): N 118.040 118.040 118.534 -0.494 RESID 389 (H): HA 4.560 4.560 4.743 -0.183 RESID 389 (H): CA 57.520 57.520 57.868 -0.348 RESID 389 (H): CB 32.980 32.980 30.049 2.931 RESID 389 (H): H 7.510 7.510 8.132 -0.622 RESID 390 (W): N 118.700 118.700 121.047 -2.347 RESID 390 (W): HA 4.010 4.010 4.402 -0.392 RESID 390 (W): C 176.900 176.900 177.842 -0.942 RESID 390 (W): CA 60.240 60.240 60.583 -0.343 RESID 390 (W): CB 30.800 30.800 29.674 1.126 RESID 390 (W): H 7.650 7.650 8.775 -1.125 RESID 391 (S): N 113.110 113.110 112.010 1.100 RESID 391 (S): HA 4.010 4.010 4.538 -0.528 RESID 391 (S): C 177.460 177.460 173.770 3.690 RESID 391 (S): CA 61.970 61.970 58.915 3.055 RESID 391 (S): CB 62.490 62.490 62.490 0.000 RESID 391 (S): H 9.060 9.060 8.319 0.741 RESID 392 (D): N 123.980 123.980 120.274 3.706 RESID 392 (D): HA 4.380 4.380 4.707 -0.327 RESID 392 (D): C 178.830 178.830 176.503 2.327 RESID 392 (D): CA 57.570 57.570 55.107 2.463 RESID 392 (D): CB 40.040 40.040 41.737 -1.697 RESID 392 (D): H 8.870 8.870 7.393 1.477 RESID 393 (M): N 121.910 121.910 118.695 3.215 RESID 393 (M): HA 3.970 3.970 4.582 -0.612 RESID 393 (M): C 179.000 179.000 177.486 1.514 RESID 393 (M): CA 59.350 59.350 56.590 2.760 RESID 393 (M): CB 32.590 32.590 34.437 -1.847 RESID 393 (M): H 7.960 7.960 8.369 -0.409 RESID 394 (L): N 118.500 118.500 116.107 2.393 RESID 394 (L): HA 3.890 3.890 4.753 -0.863 RESID 394 (L): C 178.170 178.170 177.537 0.633 RESID 394 (L): CA 56.880 56.880 54.932 1.948 RESID 394 (L): CB 41.730 41.730 41.092 0.638 RESID 394 (L): H 7.610 7.610 7.360 0.250 RESID 395 (A): N 118.600 118.600 120.428 -1.828 RESID 395 (A): HA 4.220 4.220 3.965 0.255 RESID 395 (A): C 176.770 176.770 176.635 0.135 RESID 395 (A): CA 52.850 52.850 53.901 -1.051 RESID 395 (A): CB 19.460 19.460 18.857 0.603 RESID 395 (A): H 7.850 7.850 7.844 0.006 RESID 396 (N): N 115.840 115.840 114.206 1.634 RESID 396 (N): HA 5.100 5.100 4.770 0.330 RESID 396 (N): CA 51.110 51.110 53.076 -1.966 RESID 396 (N): CB 40.740 40.740 38.779 1.961 RESID 396 (N): H 7.150 7.150 7.731 -0.581 RESID 397 (P): HA 4.750 4.750 4.454 0.296 RESID 397 (P): C 177.390 177.390 176.454 0.936 RESID 397 (P): CA 63.910 63.910 63.364 0.546 RESID 397 (P): CB 32.250 32.250 32.224 0.026 RESID 398 (R): N 111.560 111.560 118.385 -6.825 RESID 398 (R): HA 3.530 3.530 4.687 -1.157 RESID 398 (R): C 174.880 174.880 175.510 -0.630 RESID 398 (R): CA 58.750 58.750 55.233 3.517 RESID 398 (R): CB 29.040 29.040 30.429 -1.389 RESID 398 (R): H 8.300 8.300 8.518 -0.218 RESID 399 (R): N 120.840 120.840 121.754 -0.914 RESID 399 (R): HA 4.800 4.800 4.474 0.326 RESID 399 (R): CA 53.050 53.050 52.877 0.173 RESID 399 (R): CB 31.420 31.420 29.677 1.743 RESID 399 (R): H 7.980 7.980 8.207 -0.227 RESID 400 (P): HA 4.810 4.810 4.523 0.287 RESID 400 (P): C 176.610 176.610 175.426 1.184 RESID 400 (P): CA 61.490 61.490 62.342 -0.852 RESID 400 (P): CB 43.560 43.560 31.514 12.046 RESID 401 (I): N 123.900 123.900 125.701 -1.801 RESID 401 (I): HA 4.530 4.530 4.262 0.268 RESID 401 (I): C 176.480 176.480 174.907 1.573 RESID 401 (I): CA 58.360 58.360 59.287 -0.927 RESID 401 (I): CB 39.250 39.250 38.708 0.542 RESID 401 (I): H 9.000 9.000 7.650 1.350 RESID 402 (A): N 137.830 137.830 130.380 7.450 RESID 402 (A): HA 4.920 4.920 5.047 -0.127 RESID 402 (A): C 175.260 175.260 176.450 -1.190 RESID 402 (A): CA 51.090 51.090 51.056 0.034 RESID 402 (A): CB 20.360 20.360 20.442 -0.082 RESID 402 (A): H 9.560 9.560 8.632 0.928 RESID 403 (Q): N 119.730 119.730 121.869 -2.139 RESID 403 (Q): HA 4.020 4.020 4.429 -0.409 RESID 403 (Q): C 173.700 173.700 174.753 -1.053 RESID 403 (Q): CA 55.050 55.050 54.310 0.739 RESID 403 (Q): CB 32.660 32.660 32.254 0.406 RESID 403 (Q): H 7.620 7.620 8.608 -0.988 RESID 404 (W): N 123.420 123.420 122.955 0.465 RESID 404 (W): HA 4.510 4.510 5.111 -0.601 RESID 404 (W): C 176.280 176.280 175.329 0.951 RESID 404 (W): CA 57.880 57.880 55.196 2.684 RESID 404 (W): CB 30.110 30.110 30.145 -0.035 RESID 404 (W): H 8.310 8.310 7.520 0.790 RESID 405 (H): N 117.210 117.210 124.366 -7.156 RESID 405 (H): HA 4.810 4.810 5.007 -0.197 RESID 405 (H): C 173.490 173.490 174.732 -1.242 RESID 405 (H): CA 55.160 55.160 55.219 -0.059 RESID 405 (H): CB 33.410 33.410 33.887 -0.477 RESID 405 (H): H 9.470 9.470 8.901 0.569 RESID 406 (T): N 122.780 122.780 119.677 3.103 RESID 406 (T): HA 4.840 4.840 4.276 0.564 RESID 406 (T): C 174.350 174.350 174.061 0.289 RESID 406 (T): CA 62.650 62.650 63.316 -0.666 RESID 406 (T): CB 70.330 70.330 69.210 1.120 RESID 406 (T): H 9.430 9.430 8.107 1.323 RESID 407 (L): N 124.890 124.890 123.036 1.854 RESID 407 (L): HA 3.910 3.910 4.435 -0.525 RESID 407 (L): C 175.480 175.480 175.877 -0.397 RESID 407 (L): CA 55.950 55.950 53.545 2.405 RESID 407 (L): CB 43.050 43.050 44.792 -1.742 RESID 407 (L): H 8.730 8.730 8.432 0.298 RESID 408 (Q): N 119.630 119.630 118.155 1.475 RESID 408 (Q): HA 4.680 4.680 4.781 -0.101 RESID 408 (Q): C 175.100 175.100 175.358 -0.258 RESID 408 (Q): CA 53.830 53.830 53.898 -0.068 RESID 408 (Q): CB 32.150 32.150 32.774 -0.624 RESID 408 (Q): H 8.470 8.470 8.746 -0.276 RESID 409 (V): N 119.820 119.820 118.098 1.722 RESID 409 (V): HA 3.850 3.850 4.227 -0.377 RESID 409 (V): C 178.020 178.020 176.970 1.050 RESID 409 (V): CA 63.130 63.130 61.770 1.359 RESID 409 (V): CB 32.500 32.500 33.015 -0.515 RESID 409 (V): H 8.410 8.410 8.423 -0.013 RESID 410 (E): N 127.170 127.170 120.523 6.647 RESID 410 (E): HA 3.490 3.490 4.038 -0.548 RESID 410 (E): C 176.850 176.850 178.892 -2.042 RESID 410 (E): CA 60.610 60.610 59.903 0.707 RESID 410 (E): CB 29.530 29.530 29.327 0.203 RESID 410 (E): H 8.940 8.940 8.957 -0.017 RESID 411 (E): N 115.780 115.780 118.263 -2.483 RESID 411 (E): HA 3.950 3.950 4.099 -0.149 RESID 411 (E): C 179.050 179.050 179.031 0.019 RESID 411 (E): CA 59.920 59.920 59.226 0.694 RESID 411 (E): CB 28.940 28.940 28.944 -0.004 RESID 411 (E): H 9.070 9.070 8.901 0.169 RESID 412 (E): N 118.520 118.520 118.944 -0.424 RESID 412 (E): HA 4.050 4.050 4.248 -0.198 RESID 412 (E): C 178.870 178.870 178.141 0.729 RESID 412 (E): CA 58.590 58.590 58.777 -0.187 RESID 412 (E): CB 29.190 29.190 29.853 -0.663 RESID 412 (E): H 7.080 7.080 7.591 -0.511 RESID 413 (V): N 121.110 121.110 120.957 0.153 RESID 413 (V): HA 3.680 3.680 4.197 -0.517 RESID 413 (V): C 177.970 177.970 177.209 0.761 RESID 413 (V): CA 66.140 66.140 63.501 2.639 RESID 413 (V): CB 31.620 31.620 32.295 -0.675 RESID 413 (V): H 7.550 7.550 7.426 0.124 RESID 414 (D): N 120.040 120.040 120.993 -0.953 RESID 414 (D): HA 4.020 4.020 4.345 -0.325 RESID 414 (D): C 178.910 178.910 177.494 1.416 RESID 414 (D): CA 57.620 57.620 57.814 -0.194 RESID 414 (D): CB 38.690 38.690 40.893 -2.203 RESID 414 (D): H 8.660 8.660 8.652 0.008 RESID 415 (A): N 121.010 121.010 118.876 2.134 RESID 415 (A): HA 4.020 4.020 4.421 -0.401 RESID 415 (A): C 179.930 179.930 177.996 1.934 RESID 415 (A): CA 54.820 54.820 53.023 1.797 RESID 415 (A): CB 17.910 17.910 18.739 -0.829 RESID 415 (A): H 7.270 7.270 7.605 -0.335 RESID 416 (M): N 116.980 116.980 117.129 -0.149 RESID 416 (M): HA 4.150 4.150 4.493 -0.343 RESID 416 (M): C 177.990 177.990 177.000 0.990 RESID 416 (M): CA 57.600 57.600 55.372 2.228 RESID 416 (M): CB 33.140 33.140 34.098 -0.958 RESID 416 (M): H 7.410 7.410 7.583 -0.173 RESID 417 (L): N 118.550 118.550 117.110 1.440 RESID 417 (L): HA 3.540 3.540 4.779 -1.239 RESID 417 (L): C 176.810 176.810 176.617 0.193 RESID 417 (L): CA 55.670 55.670 55.551 0.119 RESID 417 (L): CB 42.650 42.650 41.352 1.298 RESID 417 (L): H 7.560 7.560 7.656 -0.096 RESID 418 (A): N 119.940 119.940 122.377 -2.437 RESID 418 (A): HA 4.010 4.010 4.405 -0.395 RESID 418 (A): C 177.010 177.010 176.784 0.226 RESID 418 (A): CA 52.310 52.310 50.948 1.362 RESID 418 (A): CB 18.700 18.700 18.999 -0.299 RESID 418 (A): H 7.080 7.080 7.465 -0.385 RESID 419 (V): N 118.810 118.810 122.632 -3.822 RESID 419 (V): HA 3.840 3.840 3.706 0.134 RESID 419 (V): C 175.760 175.760 176.291 -0.531 RESID 419 (V): CA 62.930 62.930 63.318 -0.388 RESID 419 (V): CB 32.450 32.450 30.751 1.699 RESID 419 (V): H 7.560 7.560 8.044 -0.484 RESID 420 (K): N 126.620 126.620 120.526 6.094 RESID 420 (K): HA 4.260 4.260 4.170 0.090 RESID 420 (K): C 175.210 175.210 175.912 -0.702 RESID 420 (K): CA 56.050 56.050 57.129 -1.079 RESID 420 (K): CB 33.050 33.050 33.331 -0.281 RESID 420 (K): H 8.290 8.290 8.580 -0.290 N HA C CA CB H RESID 273 (L): 7.872 -0.280 -1.594 0.892 0.253 0.198 RESID 274 (G): -1.477 ----- -0.507 -0.439 ----- -0.426 RESID 275 (D): -8.748 0.618 0.892 -1.050 2.334 0.140 RESID 276 (I): -4.995 0.776 0.222 -1.624 0.428 1.031 RESID 277 (C): 1.878 -0.595 0.192 -0.080 -1.970 -0.032 RESID 278 (F): -4.590 0.102 -0.931 0.331 2.373 -0.025 RESID 279 (S): -1.089 0.833 -1.053 -3.105 2.370 0.789 RESID 280 (L): -4.906 0.552 -0.816 -1.303 6.126 -0.206 RESID 281 (R): 0.253 0.122 0.106 -0.168 1.344 0.223 RESID 282 (Y): 6.510 0.736 0.655 0.214 -3.018 0.867 RESID 283 (V): 3.023 -0.098 ----- -0.325 0.126 -0.884 RESID 284 (P): ----- -0.538 1.046 0.936 0.861 ----- RESID 285 (T): -4.596 -0.299 0.003 -0.109 -0.187 -0.203 RESID 286 (A): -1.375 -0.112 0.104 -0.303 -0.370 -0.782 RESID 287 (G): 0.106 ----- 1.020 1.983 ----- -0.213 RESID 288 (K): 1.112 -0.123 -0.351 0.759 -0.453 -0.843 RESID 289 (L): 10.840 0.831 -2.130 -1.462 2.102 0.244 RESID 290 (T): 6.112 0.473 0.132 -0.215 1.494 1.586 RESID 291 (V): 1.575 0.754 -0.663 -2.149 2.256 0.543 RESID 292 (V): -2.768 -0.153 1.789 -0.247 0.463 0.078 RESID 293 (I): -2.698 -0.233 -1.234 -3.471 -2.771 0.870 RESID 294 (L): 0.689 -0.321 -1.692 0.796 -0.983 -0.208 RESID 295 (E): 0.725 -0.229 -2.051 -0.021 -0.193 -0.318 RESID 296 (A): 0.818 0.765 -1.009 -0.129 -0.080 1.175 RESID 297 (K): -4.154 0.747 -1.193 -0.723 5.862 0.585 RESID 298 (N): 0.345 -0.639 -1.583 0.329 -3.390 0.482 RESID 299 (L): -9.579 0.006 -0.790 1.253 3.133 0.278 RESID 300 (K): -3.779 -0.298 -0.968 0.567 1.177 -1.440 RESID 301 (K): 1.127 -0.422 -1.335 -0.643 2.021 -0.535 RESID 302 (M): 3.506 0.248 -0.073 -2.754 -0.632 0.136 RESID 303 (D): 2.277 0.405 ----- -1.345 0.062 -0.024 RESID 304 (V): -1.235 -0.155 0.402 1.350 0.577 0.119 RESID 305 (G): 1.317 ----- 0.120 0.894 ----- 0.782 RESID 306 (G): 1.441 ----- 0.506 0.267 ----- -0.146 RESID 307 (L): 5.068 -0.115 ----- 0.004 -3.230 0.125 RESID 308 (S): 1.415 -0.087 ----- -0.698 2.971 -1.349 RESID 309 (D): -0.413 0.634 ----- 0.173 -0.290 -0.110 RESID 310 (P): ----- 1.023 3.462 0.466 0.536 ----- RESID 311 (Y): -0.351 0.031 -2.407 -1.985 0.076 0.592 RESID 312 (V): -1.471 -0.255 0.776 1.109 -2.479 0.503 RESID 313 (K): 5.347 0.287 -0.219 0.359 1.277 0.234 RESID 314 (I): -1.611 0.588 1.289 0.339 2.519 0.757 RESID 315 (H): -3.841 0.387 -1.047 0.491 2.261 0.151 RESID 316 (L): 3.712 0.041 -0.570 -0.470 1.474 0.122 RESID 317 (M): 4.011 0.336 0.553 -1.387 -0.737 0.221 RESID 318 (Q): -3.646 -0.381 0.351 1.461 -0.260 -0.560 RESID 319 (N): 2.347 -0.108 -0.013 0.014 -0.682 -0.117 RESID 320 (G): 0.983 ----- -0.286 0.194 ----- 0.218 RESID 321 (K): -0.092 -0.405 -0.496 0.528 -0.749 -0.121 RESID 322 (R): -0.591 0.100 0.474 -0.596 -0.367 -0.070 RESID 323 (L): 1.367 -0.138 0.733 0.911 -0.938 0.339 RESID 324 (K): -2.096 -0.017 0.227 -0.689 0.643 -0.097 RESID 325 (K): 1.960 0.508 -1.185 -0.048 1.354 0.082 RESID 326 (K): -1.419 -0.058 -0.319 -1.258 1.710 -0.127 RESID 327 (K): -2.071 0.877 -0.966 0.340 1.448 -0.104 RESID 328 (T): -4.509 0.182 2.880 0.147 1.910 0.696 RESID 329 (T): -12.070 -0.454 0.400 1.228 1.710 1.093 RESID 330 (I): -4.506 0.199 1.815 2.025 1.068 -0.140 RESID 331 (K): 4.697 0.188 -2.072 -3.007 -0.784 -0.597 RESID 332 (K): -4.106 0.305 0.101 -1.103 0.465 -0.555 RESID 333 (N): 4.949 -0.196 -0.353 -0.459 0.178 0.445 RESID 334 (T): 0.039 -0.021 -3.929 -0.037 -3.037 1.167 RESID 335 (L): -0.689 -0.149 -2.560 -3.532 -2.050 0.084 RESID 336 (N): -1.506 0.059 ----- 0.996 2.491 0.523 RESID 337 (P): ----- -0.247 -1.929 -0.598 2.071 ----- RESID 338 (Y): -5.725 -0.331 0.578 0.895 -0.738 -0.133 RESID 339 (Y): -6.117 0.298 1.254 0.571 -1.419 0.031 RESID 340 (N): 0.866 -0.514 -0.404 -0.131 -0.174 0.181 RESID 341 (E): -4.726 -0.179 -1.494 1.086 -0.030 -0.430 RESID 342 (S): 0.263 0.009 -0.534 -1.013 1.347 -0.301 RESID 343 (F): -3.728 -0.288 -1.617 0.579 4.484 -0.202 RESID 344 (S): -3.523 -0.015 -1.245 -0.201 1.589 -0.268 RESID 345 (F): -2.216 0.002 -0.135 -0.055 1.363 0.731 RESID 346 (E): -4.592 0.609 0.441 -0.103 1.233 0.003 RESID 347 (V): 6.076 0.025 ----- 1.513 1.262 0.826 RESID 348 (P): ----- 0.145 -0.707 0.310 0.955 ----- RESID 349 (F): 6.926 0.718 0.645 0.980 1.745 1.583 RESID 350 (E): -2.527 -0.298 -0.707 0.793 0.240 0.747 RESID 351 (Q): -2.396 0.006 0.253 -1.036 1.213 0.278 RESID 352 (I): -0.786 0.032 -1.068 -3.355 0.323 -0.195 RESID 353 (Q): 1.058 -0.168 0.811 1.363 -0.299 -0.093 RESID 354 (K): -1.693 -0.272 0.430 -0.433 0.392 0.045 RESID 355 (V): -1.161 0.168 0.954 0.755 -1.001 -0.373 RESID 356 (Q): -3.899 -0.523 0.237 -0.354 -0.651 0.279 RESID 357 (V): -4.997 -0.088 0.172 0.736 -2.203 -0.836 RESID 358 (V): 1.041 -0.914 0.651 1.778 -2.397 -0.180 RESID 359 (V): -0.626 0.405 -1.462 -0.204 2.158 0.930 RESID 360 (T): -2.564 0.219 -0.672 -0.899 1.618 -0.063 RESID 361 (V): -3.327 0.627 -0.162 -1.429 -0.342 0.012 RESID 362 (L): -0.007 0.030 -0.722 2.180 -2.921 -0.104 RESID 363 (D): -1.208 -0.393 1.600 -0.768 -0.142 0.364 RESID 364 (Y): 6.806 -0.360 0.481 3.892 0.717 0.962 RESID 365 (D): 8.831 0.218 -3.449 -2.952 0.936 -0.707 RESID 366 (K): -4.176 -0.089 0.544 1.040 2.064 -0.800 RESID 367 (I): 2.454 0.314 0.235 -1.473 2.815 -0.633 RESID 368 (G): 4.497 ----- 0.494 -1.125 ----- 0.597 RESID 369 (K): -1.827 -0.374 0.838 0.236 -1.668 -0.249 RESID 370 (N): 0.475 0.014 ----- 0.446 -3.630 0.026 RESID 371 (D): 4.616 -0.046 ----- 0.693 -0.550 0.269 RESID 372 (A): 2.229 0.064 0.156 -0.256 0.138 0.355 RESID 373 (I): 5.796 -0.408 0.020 3.801 -0.417 1.468 RESID 374 (G): -7.324 ----- -1.498 0.583 ----- -0.210 RESID 375 (K): -1.531 -0.062 -0.963 0.181 1.618 0.720 RESID 376 (V): -4.420 0.710 -1.065 1.150 -0.528 0.984 RESID 377 (F): -2.264 0.375 ----- 0.603 4.275 0.995 RESID 378 (V): -7.879 -0.493 ----- -1.134 -0.960 -0.391 RESID 379 (G): ----- ----- ----- -3.301 ----- ----- RESID 380 (Y): ----- -0.158 ----- -0.641 -1.030 ----- RESID 381 (N): ----- -0.111 ----- 1.729 1.388 ----- RESID 382 (S): ----- -0.521 -1.625 1.860 -0.975 ----- RESID 383 (T): -11.204 0.276 0.001 -2.225 3.246 -0.552 RESID 384 (G): 0.978 ----- 2.067 0.786 ----- 0.100 RESID 385 (A): 7.998 -0.382 0.446 1.411 -1.529 1.382 RESID 386 (E): 0.965 -0.073 -3.154 2.905 0.793 -0.262 RESID 387 (L): 1.263 -0.123 0.972 -1.221 -1.466 -1.301 RESID 388 (R): 0.879 0.070 -0.780 -0.312 -0.014 0.269 RESID 389 (H): -0.494 -0.183 ----- -0.348 2.931 -0.622 RESID 390 (W): -2.347 -0.392 -0.942 -0.343 1.126 -1.125 RESID 391 (S): 1.100 -0.528 3.690 3.055 0.000 0.741 RESID 392 (D): 3.706 -0.327 2.327 2.463 -1.697 1.477 RESID 393 (M): 3.215 -0.612 1.514 2.760 -1.847 -0.409 RESID 394 (L): 2.393 -0.863 0.633 1.948 0.638 0.250 RESID 395 (A): -1.828 0.255 0.135 -1.051 0.603 0.006 RESID 396 (N): 1.634 0.330 ----- -1.966 1.961 -0.581 RESID 397 (P): ----- 0.296 0.936 0.546 0.026 ----- RESID 398 (R): -6.825 -1.157 -0.630 3.517 -1.389 -0.218 RESID 399 (R): -0.914 0.326 ----- 0.173 1.743 -0.227 RESID 400 (P): ----- 0.287 1.184 -0.852 12.046 ----- RESID 401 (I): -1.801 0.268 1.573 -0.927 0.542 1.350 RESID 402 (A): 7.450 -0.127 -1.190 0.034 -0.082 0.928 RESID 403 (Q): -2.139 -0.409 -1.053 0.739 0.406 -0.988 RESID 404 (W): 0.465 -0.601 0.951 2.684 -0.035 0.790 RESID 405 (H): -7.156 -0.197 -1.242 -0.059 -0.477 0.569 RESID 406 (T): 3.103 0.564 0.289 -0.666 1.120 1.323 RESID 407 (L): 1.854 -0.525 -0.397 2.405 -1.742 0.298 RESID 408 (Q): 1.475 -0.101 -0.258 -0.068 -0.624 -0.276 RESID 409 (V): 1.722 -0.377 1.050 1.359 -0.515 -0.013 RESID 410 (E): 6.647 -0.548 -2.042 0.707 0.203 -0.017 RESID 411 (E): -2.483 -0.149 0.019 0.694 -0.004 0.169 RESID 412 (E): -0.424 -0.198 0.729 -0.187 -0.663 -0.511 RESID 413 (V): 0.153 -0.517 0.761 2.639 -0.675 0.124 RESID 414 (D): -0.953 -0.325 1.416 -0.194 -2.203 0.008 RESID 415 (A): 2.134 -0.401 1.934 1.797 -0.829 -0.335 RESID 416 (M): -0.149 -0.343 0.990 2.228 -0.958 -0.173 RESID 417 (L): 1.440 -1.239 0.193 0.119 1.298 -0.096 RESID 418 (A): -2.437 -0.395 0.226 1.362 -0.299 -0.385 RESID 419 (V): -3.822 0.134 -0.531 -0.388 1.699 -0.484 RESID 420 (K): 6.094 0.090 -0.702 -1.079 -0.281 -0.290 DATA CS_STAT_INFO N RMS: 4.012 ppm Count: 139 Average Difference: 0.227 +/- 4.020 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 158 Average Difference: 0.022 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.248 ppm Count: 132 Average Difference: 0.113 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 149 Average Difference: -0.110 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 140 Average Difference: -0.409 +/- 1.970 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 139 Average Difference: -0.104 +/- 0.611 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 122.221 1.579 RESID 272 (K): HA 4.190 4.190 3.953 0.237 RESID 272 (K): C 176.410 176.410 176.662 -0.252 RESID 272 (K): CA 56.160 56.160 56.641 -0.481 RESID 272 (K): CB 31.950 31.950 31.283 0.667 RESID 272 (K): H 8.470 8.470 8.730 -0.260 RESID 273 (L): N 125.150 125.150 118.449 6.701 RESID 273 (L): HA 4.200 4.200 4.168 0.032 RESID 273 (L): C 175.130 175.130 177.386 -2.256 RESID 273 (L): CA 55.940 55.940 57.050 -1.110 RESID 273 (L): CB 43.330 43.330 42.524 0.806 RESID 273 (L): H 8.610 8.610 8.436 0.174 RESID 274 (G): N 102.380 102.380 101.300 1.080 RESID 274 (G): C 171.630 171.630 171.872 -0.242 RESID 274 (G): CA 44.480 44.480 44.430 0.050 RESID 274 (G): H 7.170 7.170 7.818 -0.648 RESID 275 (D): N 116.430 116.430 123.223 -6.793 RESID 275 (D): HA 5.760 5.760 5.490 0.270 RESID 275 (D): C 174.880 174.880 174.294 0.586 RESID 275 (D): CA 53.160 53.160 54.016 -0.856 RESID 275 (D): CB 45.720 45.720 43.871 1.849 RESID 275 (D): H 8.500 8.500 8.456 0.044 RESID 276 (I): N 118.640 118.640 123.897 -5.257 RESID 276 (I): HA 5.220 5.220 4.520 0.700 RESID 276 (I): C 173.900 173.900 174.420 -0.520 RESID 276 (I): CA 58.730 58.730 60.384 -1.654 RESID 276 (I): CB 43.680 43.680 43.160 0.520 RESID 276 (I): H 9.930 9.930 8.348 1.582 RESID 277 (C): N 128.550 128.550 126.707 1.843 RESID 277 (C): HA 4.560 4.560 5.048 -0.488 RESID 277 (C): C 173.900 173.900 173.730 0.170 RESID 277 (C): CA 56.340 56.340 56.626 -0.286 RESID 277 (C): CB 25.930 25.930 28.000 -2.071 RESID 277 (C): H 8.920 8.920 8.961 -0.041 RESID 278 (F): N 121.320 121.320 124.938 -3.618 RESID 278 (F): HA 5.330 5.330 5.369 -0.039 RESID 278 (F): C 173.180 173.180 174.463 -1.283 RESID 278 (F): CA 54.720 54.720 54.730 -0.010 RESID 278 (F): CB 43.080 43.080 40.575 2.505 RESID 278 (F): H 7.650 7.650 7.525 0.125 RESID 279 (S): N 116.160 116.160 116.752 -0.592 RESID 279 (S): HA 5.870 5.870 4.925 0.945 RESID 279 (S): C 172.820 172.820 173.805 -0.985 RESID 279 (S): CA 54.990 54.990 57.676 -2.686 RESID 279 (S): CB 66.260 66.260 63.946 2.314 RESID 279 (S): H 9.920 9.920 9.325 0.595 RESID 280 (L): N 121.460 121.460 127.377 -5.917 RESID 280 (L): HA 5.100 5.100 4.655 0.445 RESID 280 (L): C 174.900 174.900 175.576 -0.676 RESID 280 (L): CA 53.020 53.020 54.288 -1.268 RESID 280 (L): CB 46.790 46.790 40.406 6.384 RESID 280 (L): H 8.270 8.270 7.902 0.368 RESID 281 (R): N 120.480 120.480 120.825 -0.345 RESID 281 (R): HA 4.740 4.740 4.629 0.111 RESID 281 (R): C 173.410 173.410 173.494 -0.084 RESID 281 (R): CA 54.810 54.810 54.646 0.164 RESID 281 (R): CB 34.560 34.560 33.514 1.046 RESID 281 (R): H 8.240 8.240 8.074 0.166 RESID 282 (Y): N 127.490 127.490 121.586 5.904 RESID 282 (Y): HA 5.490 5.490 4.774 0.716 RESID 282 (Y): C 174.270 174.270 173.723 0.547 RESID 282 (Y): CA 56.410 56.410 56.187 0.223 RESID 282 (Y): CB 39.740 39.740 42.805 -3.065 RESID 282 (Y): H 9.370 9.370 7.980 1.390 RESID 283 (V): N 127.660 127.660 124.582 3.078 RESID 283 (V): HA 4.240 4.240 4.321 -0.081 RESID 283 (V): CA 58.700 58.700 59.135 -0.435 RESID 283 (V): CB 32.450 32.450 32.022 0.428 RESID 283 (V): H 7.480 7.480 8.041 -0.561 RESID 284 (P): HA 3.780 3.780 4.389 -0.609 RESID 284 (P): C 178.150 178.150 177.512 0.638 RESID 284 (P): CA 65.540 65.540 64.742 0.798 RESID 284 (P): CB 32.360 32.360 31.788 0.572 RESID 285 (T): N 109.040 109.040 112.149 -3.109 RESID 285 (T): HA 3.850 3.850 4.284 -0.434 RESID 285 (T): C 174.880 174.880 174.350 0.530 RESID 285 (T): CA 64.490 64.490 63.380 1.110 RESID 285 (T): CB 68.150 68.150 68.374 -0.224 RESID 285 (T): H 7.690 7.690 7.919 -0.229 RESID 286 (A): N 119.760 119.760 122.458 -2.698 RESID 286 (A): HA 4.380 4.380 4.558 -0.178 RESID 286 (A): C 177.040 177.040 177.731 -0.691 RESID 286 (A): CA 51.450 51.450 52.164 -0.714 RESID 286 (A): CB 20.320 20.320 20.749 -0.429 RESID 286 (A): H 6.520 6.520 7.252 -0.732 RESID 287 (G): N 109.040 109.040 108.864 0.176 RESID 287 (G): C 173.990 173.990 173.310 0.680 RESID 287 (G): CA 47.150 47.150 45.585 1.565 RESID 287 (G): H 7.690 7.690 8.415 -0.725 RESID 288 (K): N 117.030 117.030 115.400 1.630 RESID 288 (K): HA 4.890 4.890 5.072 -0.182 RESID 288 (K): C 173.910 173.910 174.380 -0.470 RESID 288 (K): CA 55.100 55.100 54.647 0.453 RESID 288 (K): CB 35.520 35.520 36.037 -0.517 RESID 288 (K): H 6.630 6.630 7.176 -0.546 RESID 289 (L): N 131.970 131.970 122.438 9.532 RESID 289 (L): HA 5.480 5.480 4.664 0.816 RESID 289 (L): C 174.750 174.750 176.532 -1.782 RESID 289 (L): CA 53.620 53.620 55.407 -1.787 RESID 289 (L): CB 45.840 45.840 44.353 1.487 RESID 289 (L): H 9.260 9.260 9.137 0.123 RESID 290 (T): N 124.180 124.180 118.660 5.520 RESID 290 (T): HA 5.260 5.260 4.794 0.466 RESID 290 (T): C 173.650 173.650 173.506 0.144 RESID 290 (T): CA 62.070 62.070 61.786 0.284 RESID 290 (T): CB 70.920 70.920 69.090 1.830 RESID 290 (T): H 9.770 9.770 8.219 1.551 RESID 291 (V): N 129.970 129.970 128.296 1.674 RESID 291 (V): HA 5.010 5.010 4.248 0.762 RESID 291 (V): C 174.510 174.510 175.578 -1.068 RESID 291 (V): CA 59.970 59.970 62.663 -2.693 RESID 291 (V): CB 34.900 34.900 32.129 2.771 RESID 291 (V): H 9.510 9.510 8.554 0.956 RESID 292 (V): N 125.670 125.670 127.234 -1.564 RESID 292 (V): HA 4.830 4.830 5.012 -0.182 RESID 292 (V): C 177.610 177.610 175.813 1.797 RESID 292 (V): CA 60.370 60.370 60.612 -0.242 RESID 292 (V): CB 32.230 32.230 32.280 -0.050 RESID 292 (V): H 8.650 8.650 8.402 0.248 RESID 293 (I): N 125.630 125.630 128.753 -3.123 RESID 293 (I): HA 4.010 4.010 4.308 -0.298 RESID 293 (I): C 175.140 175.140 175.836 -0.696 RESID 293 (I): CA 58.560 58.560 61.571 -3.011 RESID 293 (I): CB 34.580 34.580 37.403 -2.823 RESID 293 (I): H 9.100 9.100 8.679 0.421 RESID 294 (L): N 130.570 130.570 129.460 1.110 RESID 294 (L): HA 4.110 4.110 4.319 -0.209 RESID 294 (L): C 175.250 175.250 176.899 -1.649 RESID 294 (L): CA 58.210 58.210 57.658 0.552 RESID 294 (L): CB 41.470 41.470 42.273 -0.803 RESID 294 (L): H 8.260 8.260 8.321 -0.061 RESID 295 (E): N 111.970 111.970 113.180 -1.210 RESID 295 (E): HA 5.050 5.050 5.044 0.006 RESID 295 (E): C 172.250 172.250 174.830 -2.580 RESID 295 (E): CA 54.970 54.970 54.804 0.166 RESID 295 (E): CB 32.990 32.990 33.273 -0.283 RESID 295 (E): H 7.490 7.490 7.773 -0.283 RESID 296 (A): N 121.530 121.530 119.828 1.702 RESID 296 (A): HA 5.550 5.550 4.607 0.943 RESID 296 (A): C 174.560 174.560 175.450 -0.890 RESID 296 (A): CA 50.780 50.780 51.870 -1.090 RESID 296 (A): CB 22.690 22.690 22.379 0.311 RESID 296 (A): H 9.170 9.170 8.500 0.670 RESID 297 (K): N 116.690 116.690 119.706 -3.016 RESID 297 (K): HA 5.380 5.380 4.827 0.553 RESID 297 (K): C 174.200 174.200 175.302 -1.102 RESID 297 (K): CA 54.970 54.970 55.734 -0.764 RESID 297 (K): CB 37.660 37.660 32.628 5.032 RESID 297 (K): H 9.190 9.190 8.402 0.788 RESID 298 (N): N 115.540 115.540 117.232 -1.692 RESID 298 (N): HA 4.150 4.150 4.876 -0.726 RESID 298 (N): C 173.850 173.850 174.980 -1.130 RESID 298 (N): CA 53.600 53.600 53.103 0.497 RESID 298 (N): CB 37.000 37.000 40.232 -3.232 RESID 298 (N): H 8.640 8.640 8.034 0.606 RESID 299 (L): N 114.360 114.360 123.457 -9.097 RESID 299 (L): HA 4.500 4.500 4.599 -0.099 RESID 299 (L): C 174.750 174.750 176.170 -1.420 RESID 299 (L): CA 55.010 55.010 53.890 1.120 RESID 299 (L): CB 42.820 42.820 39.830 2.990 RESID 299 (L): H 8.210 8.210 8.249 -0.039 RESID 300 (K): N 119.660 119.660 123.207 -3.547 RESID 300 (K): HA 3.900 3.900 4.307 -0.407 RESID 300 (K): C 175.130 175.130 175.906 -0.776 RESID 300 (K): CA 56.630 56.630 55.173 1.457 RESID 300 (K): CB 35.060 35.060 33.149 1.911 RESID 300 (K): H 6.830 6.830 7.996 -1.166 RESID 301 (K): N 124.550 124.550 119.923 4.627 RESID 301 (K): HA 3.760 3.760 4.183 -0.423 RESID 301 (K): C 175.590 175.590 176.905 -1.315 RESID 301 (K): CA 56.900 56.900 57.673 -0.773 RESID 301 (K): CB 32.990 32.990 30.872 2.118 RESID 301 (K): H 8.060 8.060 8.547 -0.487 RESID 302 (M): N 122.790 122.790 119.047 3.743 RESID 302 (M): HA 4.720 4.720 4.516 0.204 RESID 302 (M): C 176.510 176.510 176.352 0.158 RESID 302 (M): CA 53.860 53.860 56.407 -2.547 RESID 302 (M): CB 32.590 32.590 33.411 -0.821 RESID 302 (M): H 7.970 7.970 7.940 0.030 RESID 303 (D): N 124.630 124.630 121.484 3.146 RESID 303 (D): HA 5.030 5.030 4.668 0.362 RESID 303 (D): CA 52.810 52.810 53.978 -1.168 RESID 303 (D): CB 41.950 41.950 42.835 -0.885 RESID 303 (D): H 8.080 8.080 8.215 -0.135 RESID 304 (V): N 125.910 125.910 125.505 0.405 RESID 304 (V): HA 3.690 3.690 3.988 -0.298 RESID 304 (V): C 176.820 176.820 176.517 0.303 RESID 304 (V): CA 64.750 64.750 63.206 1.544 RESID 304 (V): CB 31.120 31.120 30.157 0.963 RESID 304 (V): H 8.760 8.760 8.567 0.193 RESID 305 (G): N 115.560 115.560 115.625 -0.065 RESID 305 (G): C 174.160 174.160 174.118 0.042 RESID 305 (G): CA 45.740 45.740 44.729 1.011 RESID 305 (G): H 8.830 8.830 8.275 0.555 RESID 306 (G): N 109.040 109.040 108.499 0.541 RESID 306 (G): C 173.030 173.030 172.745 0.285 RESID 306 (G): CA 45.040 45.040 44.125 0.915 RESID 306 (G): H 7.690 7.690 8.101 -0.411 RESID 307 (L): N 124.610 124.610 119.013 5.597 RESID 307 (L): HA 4.580 4.580 4.732 -0.152 RESID 307 (L): CA 53.470 53.470 53.496 -0.026 RESID 307 (L): CB 42.060 42.060 45.482 -3.422 RESID 307 (L): H 8.410 8.410 8.498 -0.088 RESID 308 (S): N 115.270 115.270 113.742 1.528 RESID 308 (S): HA 4.490 4.490 4.644 -0.154 RESID 308 (S): CA 57.250 57.250 57.689 -0.439 RESID 308 (S): CB 68.290 68.290 65.588 2.701 RESID 308 (S): H 7.080 7.080 8.457 -1.377 RESID 309 (D): N 121.280 121.280 121.452 -0.172 RESID 309 (D): HA 5.880 5.880 5.220 0.660 RESID 309 (D): CA 52.000 52.000 51.745 0.255 RESID 309 (D): CB 42.350 42.350 42.760 -0.410 RESID 309 (D): H 9.270 9.270 8.696 0.574 RESID 310 (P): HA 5.680 5.680 4.508 1.172 RESID 310 (P): C 179.050 179.050 175.660 3.390 RESID 310 (P): CA 62.970 62.970 62.386 0.584 RESID 310 (P): CB 32.940 32.940 32.433 0.507 RESID 311 (Y): N 122.860 122.860 125.282 -2.422 RESID 311 (Y): HA 4.740 4.740 4.577 0.163 RESID 311 (Y): C 170.780 170.780 173.279 -2.499 RESID 311 (Y): CA 55.640 55.640 57.693 -2.053 RESID 311 (Y): CB 41.950 41.950 41.384 0.566 RESID 311 (Y): H 9.130 9.130 8.328 0.802 RESID 312 (V): N 120.460 120.460 122.811 -2.351 RESID 312 (V): HA 4.840 4.840 4.851 -0.011 RESID 312 (V): C 174.430 174.430 173.558 0.872 RESID 312 (V): CA 60.110 60.110 59.536 0.574 RESID 312 (V): CB 33.430 33.430 35.495 -2.066 RESID 312 (V): H 8.570 8.570 7.742 0.828 RESID 313 (K): N 125.500 125.500 117.870 7.630 RESID 313 (K): HA 4.840 4.840 5.091 -0.251 RESID 313 (K): C 174.300 174.300 174.251 0.049 RESID 313 (K): CA 54.680 54.680 53.990 0.690 RESID 313 (K): CB 36.140 36.140 36.345 -0.205 RESID 313 (K): H 9.050 9.050 8.648 0.402 RESID 314 (I): N 123.760 123.760 119.400 4.360 RESID 314 (I): HA 4.780 4.780 4.496 0.284 RESID 314 (I): C 174.700 174.700 173.499 1.201 RESID 314 (I): CA 60.050 60.050 59.639 0.411 RESID 314 (I): CB 41.800 41.800 41.953 -0.153 RESID 314 (I): H 8.770 8.770 8.528 0.242 RESID 315 (H): N 122.820 122.820 123.950 -1.130 RESID 315 (H): HA 5.340 5.340 5.009 0.331 RESID 315 (H): C 173.540 173.540 173.967 -0.427 RESID 315 (H): CA 54.590 54.590 54.851 -0.261 RESID 315 (H): CB 34.280 34.280 33.551 0.729 RESID 315 (H): H 9.070 9.070 8.782 0.288 RESID 316 (L): N 124.780 124.780 119.820 4.960 RESID 316 (L): HA 4.760 4.760 5.192 -0.432 RESID 316 (L): C 174.720 174.720 175.260 -0.540 RESID 316 (L): CA 53.480 53.480 53.562 -0.082 RESID 316 (L): CB 44.010 44.010 43.617 0.393 RESID 316 (L): H 8.350 8.350 8.497 -0.147 RESID 317 (M): N 125.550 125.550 121.562 3.988 RESID 317 (M): HA 5.360 5.360 5.057 0.303 RESID 317 (M): C 174.720 174.720 175.758 -1.038 RESID 317 (M): CA 53.490 53.490 53.466 0.024 RESID 317 (M): CB 35.800 35.800 31.814 3.986 RESID 317 (M): H 9.240 9.240 8.940 0.300 RESID 318 (Q): N 118.130 118.130 125.475 -7.345 RESID 318 (Q): HA 4.350 4.350 4.520 -0.170 RESID 318 (Q): C 175.850 175.850 176.031 -0.181 RESID 318 (Q): CA 56.330 56.330 55.266 1.064 RESID 318 (Q): CB 32.240 32.240 29.369 2.871 RESID 318 (Q): H 8.510 8.510 8.582 -0.072 RESID 319 (N): N 127.590 127.590 124.646 2.944 RESID 319 (N): HA 4.250 4.250 4.365 -0.115 RESID 319 (N): C 174.650 174.650 175.326 -0.676 RESID 319 (N): CA 54.180 54.180 53.108 1.072 RESID 319 (N): CB 37.640 37.640 38.073 -0.433 RESID 319 (N): H 9.430 9.430 9.329 0.101 RESID 320 (G): N 104.030 104.030 103.434 0.596 RESID 320 (G): C 173.160 173.160 173.803 -0.643 RESID 320 (G): CA 45.480 45.480 45.551 -0.071 RESID 320 (G): H 8.950 8.950 8.280 0.670 RESID 321 (K): N 120.220 120.220 120.576 -0.356 RESID 321 (K): HA 4.400 4.400 4.590 -0.190 RESID 321 (K): C 175.370 175.370 175.522 -0.152 RESID 321 (K): CA 54.340 54.340 54.543 -0.203 RESID 321 (K): CB 34.230 34.230 35.458 -1.228 RESID 321 (K): H 7.650 7.650 7.526 0.124 RESID 322 (R): N 123.540 123.540 125.102 -1.562 RESID 322 (R): HA 4.410 4.410 4.299 0.111 RESID 322 (R): C 175.650 175.650 175.899 -0.249 RESID 322 (R): CA 56.620 56.620 57.502 -0.882 RESID 322 (R): CB 29.960 29.960 29.430 0.530 RESID 322 (R): H 8.700 8.700 8.829 -0.129 RESID 323 (L): N 127.220 127.220 126.933 0.287 RESID 323 (L): HA 4.350 4.350 4.424 -0.074 RESID 323 (L): C 177.380 177.380 176.652 0.728 RESID 323 (L): CA 56.230 56.230 55.350 0.880 RESID 323 (L): CB 42.950 42.950 43.522 -0.572 RESID 323 (L): H 9.270 9.270 8.693 0.577 RESID 324 (K): N 115.210 115.210 117.512 -2.302 RESID 324 (K): HA 4.670 4.670 4.665 0.005 RESID 324 (K): C 174.480 174.480 174.203 0.277 RESID 324 (K): CA 54.460 54.460 55.233 -0.773 RESID 324 (K): CB 37.580 37.580 36.917 0.663 RESID 324 (K): H 7.410 7.410 7.525 -0.115 RESID 325 (K): N 122.420 122.420 120.716 1.704 RESID 325 (K): HA 5.320 5.320 4.872 0.448 RESID 325 (K): C 174.700 174.700 175.763 -1.063 RESID 325 (K): CA 54.970 54.970 54.711 0.259 RESID 325 (K): CB 35.730 35.730 34.756 0.974 RESID 325 (K): H 8.470 8.470 8.402 0.068 RESID 326 (K): N 122.740 122.740 122.728 0.012 RESID 326 (K): HA 4.630 4.630 4.695 -0.065 RESID 326 (K): C 174.330 174.330 174.199 0.131 RESID 326 (K): CA 53.560 53.560 54.699 -1.139 RESID 326 (K): CB 37.960 37.960 37.347 0.613 RESID 326 (K): H 8.850 8.850 8.831 0.019 RESID 327 (K): N 118.070 118.070 118.031 0.039 RESID 327 (K): HA 5.380 5.380 5.054 0.326 RESID 327 (K): C 174.810 174.810 175.027 -0.217 RESID 327 (K): CA 55.120 55.120 55.306 -0.186 RESID 327 (K): CB 36.900 36.900 35.728 1.172 RESID 327 (K): H 8.310 8.310 8.432 -0.122 RESID 328 (T): N 110.590 110.590 114.690 -4.100 RESID 328 (T): HA 4.850 4.850 4.626 0.224 RESID 328 (T): C 175.550 175.550 173.883 1.667 RESID 328 (T): CA 60.950 60.950 60.097 0.853 RESID 328 (T): CB 73.290 73.290 71.035 2.255 RESID 328 (T): H 8.650 8.650 8.029 0.621 RESID 329 (T): N 109.520 109.520 123.198 -13.678 RESID 329 (T): HA 4.120 4.120 4.512 -0.392 RESID 329 (T): C 173.570 173.570 173.339 0.231 RESID 329 (T): CA 62.710 62.710 62.398 0.312 RESID 329 (T): CB 70.920 70.920 68.765 2.155 RESID 329 (T): H 9.420 9.420 8.990 0.430 RESID 330 (I): N 119.070 119.070 124.079 -5.009 RESID 330 (I): HA 4.230 4.230 3.831 0.399 RESID 330 (I): C 177.050 177.050 175.686 1.364 RESID 330 (I): CA 61.060 61.060 60.127 0.933 RESID 330 (I): CB 40.200 40.200 38.928 1.272 RESID 330 (I): H 8.060 8.060 7.915 0.145 RESID 331 (K): N 127.440 127.440 125.723 1.717 RESID 331 (K): HA 4.620 4.620 4.338 0.282 RESID 331 (K): C 174.080 174.080 176.348 -2.268 RESID 331 (K): CA 52.170 52.170 55.461 -3.291 RESID 331 (K): CB 31.610 31.610 32.444 -0.834 RESID 331 (K): H 7.970 7.970 8.653 -0.683 RESID 332 (K): N 118.220 118.220 120.652 -2.432 RESID 332 (K): HA 4.630 4.630 4.237 0.393 RESID 332 (K): C 177.270 177.270 177.178 0.092 RESID 332 (K): CA 55.310 55.310 56.328 -1.018 RESID 332 (K): CB 33.550 33.550 32.994 0.556 RESID 332 (K): H 8.000 8.000 8.347 -0.347 RESID 333 (N): N 122.920 122.920 118.843 4.077 RESID 333 (N): HA 4.250 4.250 4.482 -0.232 RESID 333 (N): C 173.470 173.470 173.754 -0.284 RESID 333 (N): CA 54.030 54.030 54.404 -0.374 RESID 333 (N): CB 37.910 37.910 37.664 0.246 RESID 333 (N): H 9.710 9.710 9.263 0.447 RESID 334 (T): N 112.090 112.090 113.065 -0.975 RESID 334 (T): HA 4.600 4.600 4.693 -0.093 RESID 334 (T): C 170.000 170.000 173.464 -3.464 RESID 334 (T): CA 60.580 60.580 61.209 -0.629 RESID 334 (T): CB 68.600 68.600 71.558 -2.958 RESID 334 (T): H 8.630 8.630 7.695 0.935 RESID 335 (L): N 121.880 121.880 124.567 -2.687 RESID 335 (L): HA 4.500 4.500 4.629 -0.129 RESID 335 (L): C 173.970 173.970 176.421 -2.451 RESID 335 (L): CA 52.790 52.790 56.440 -3.650 RESID 335 (L): CB 40.560 40.560 42.792 -2.232 RESID 335 (L): H 8.530 8.530 8.417 0.113 RESID 336 (N): N 115.420 115.420 116.444 -1.024 RESID 336 (N): HA 5.500 5.500 5.458 0.042 RESID 336 (N): CA 51.190 51.190 50.337 0.853 RESID 336 (N): CB 41.620 41.620 39.237 2.383 RESID 336 (N): H 8.540 8.540 7.944 0.596 RESID 337 (P): HA 4.170 4.170 4.393 -0.223 RESID 337 (P): C 173.480 173.480 175.390 -1.910 RESID 337 (P): CA 62.710 62.710 63.413 -0.703 RESID 337 (P): CB 32.610 32.610 30.562 2.048 RESID 338 (Y): N 120.550 120.550 125.813 -5.263 RESID 338 (Y): HA 4.470 4.470 4.889 -0.419 RESID 338 (Y): C 174.390 174.390 173.583 0.807 RESID 338 (Y): CA 57.740 57.740 56.726 1.014 RESID 338 (Y): CB 40.530 40.530 41.396 -0.866 RESID 338 (Y): H 8.060 8.060 8.188 -0.128 RESID 339 (Y): N 122.140 122.140 128.118 -5.978 RESID 339 (Y): HA 4.400 4.400 4.134 0.266 RESID 339 (Y): C 175.190 175.190 173.942 1.248 RESID 339 (Y): CA 59.040 59.040 58.468 0.572 RESID 339 (Y): CB 40.290 40.290 41.773 -1.483 RESID 339 (Y): H 8.080 8.080 7.990 0.090 RESID 340 (N): N 120.260 120.260 119.688 0.572 RESID 340 (N): HA 4.080 4.080 4.494 -0.414 RESID 340 (N): C 173.510 173.510 173.774 -0.264 RESID 340 (N): CA 53.960 53.960 53.986 -0.026 RESID 340 (N): CB 37.450 37.450 37.284 0.166 RESID 340 (N): H 8.130 8.130 7.930 0.200 RESID 341 (E): N 117.370 117.370 121.684 -4.314 RESID 341 (E): HA 4.300 4.300 4.572 -0.272 RESID 341 (E): C 173.000 173.000 174.550 -1.550 RESID 341 (E): CA 55.470 55.470 54.590 0.880 RESID 341 (E): CB 33.320 33.320 33.611 -0.291 RESID 341 (E): H 7.530 7.530 7.989 -0.459 RESID 342 (S): N 117.330 117.330 116.403 0.927 RESID 342 (S): HA 4.740 4.740 5.259 -0.519 RESID 342 (S): C 172.930 172.930 173.629 -0.699 RESID 342 (S): CA 56.810 56.810 56.907 -0.097 RESID 342 (S): CB 64.720 64.720 64.359 0.361 RESID 342 (S): H 8.010 8.010 8.361 -0.351 RESID 343 (F): N 123.520 123.520 124.522 -1.002 RESID 343 (F): HA 4.480 4.480 4.702 -0.222 RESID 343 (F): C 173.480 173.480 175.268 -1.788 RESID 343 (F): CA 57.280 57.280 57.118 0.162 RESID 343 (F): CB 43.130 43.130 39.726 3.404 RESID 343 (F): H 8.780 8.780 8.976 -0.196 RESID 344 (S): N 116.700 116.700 120.763 -4.063 RESID 344 (S): HA 5.480 5.480 5.512 -0.032 RESID 344 (S): C 172.170 172.170 173.504 -1.334 RESID 344 (S): CA 57.210 57.210 57.735 -0.525 RESID 344 (S): CB 66.140 66.140 64.559 1.581 RESID 344 (S): H 8.430 8.430 9.046 -0.616 RESID 345 (F): N 119.990 119.990 123.085 -3.095 RESID 345 (F): HA 4.800 4.800 4.720 0.080 RESID 345 (F): C 173.440 173.440 173.508 -0.068 RESID 345 (F): CA 56.080 56.080 56.038 0.042 RESID 345 (F): CB 43.520 43.520 42.371 1.149 RESID 345 (F): H 9.440 9.440 8.501 0.939 RESID 346 (E): N 124.120 124.120 129.425 -5.305 RESID 346 (E): HA 4.890 4.890 4.400 0.490 RESID 346 (E): C 175.510 175.510 175.004 0.506 RESID 346 (E): CA 55.880 55.880 55.750 0.130 RESID 346 (E): CB 29.220 29.220 28.509 0.711 RESID 346 (E): H 9.000 9.000 8.707 0.293 RESID 347 (V): N 125.140 125.140 118.283 6.857 RESID 347 (V): HA 4.390 4.390 4.452 -0.062 RESID 347 (V): CA 59.350 59.350 58.045 1.305 RESID 347 (V): CB 35.710 35.710 34.617 1.093 RESID 347 (V): H 8.470 8.470 7.671 0.799 RESID 348 (P): HA 4.550 4.550 4.770 -0.220 RESID 348 (P): C 177.330 177.330 178.278 -0.948 RESID 348 (P): CA 62.850 62.850 62.249 0.600 RESID 348 (P): CB 32.870 32.870 32.056 0.814 RESID 349 (F): N 125.590 125.590 118.051 7.539 RESID 349 (F): HA 4.610 4.610 3.770 0.840 RESID 349 (F): C 177.630 177.630 177.025 0.605 RESID 349 (F): CA 61.050 61.050 60.360 0.690 RESID 349 (F): CB 38.960 38.960 37.660 1.300 RESID 349 (F): H 9.250 9.250 7.699 1.551 RESID 350 (E): N 116.260 116.260 116.032 0.228 RESID 350 (E): HA 3.870 3.870 4.126 -0.256 RESID 350 (E): C 176.960 176.960 176.260 0.700 RESID 350 (E): CA 58.870 58.870 56.748 2.122 RESID 350 (E): CB 28.590 28.590 28.218 0.372 RESID 350 (E): H 9.120 9.120 8.055 1.065 RESID 351 (Q): N 116.390 116.390 117.638 -1.248 RESID 351 (Q): HA 4.300 4.300 4.340 -0.040 RESID 351 (Q): C 177.670 177.670 177.264 0.406 RESID 351 (Q): CA 55.020 55.020 55.787 -0.767 RESID 351 (Q): CB 30.360 30.360 30.002 0.358 RESID 351 (Q): H 8.080 8.080 7.779 0.301 RESID 352 (I): N 120.350 120.350 119.956 0.394 RESID 352 (I): HA 3.900 3.900 3.940 -0.040 RESID 352 (I): C 174.820 174.820 176.552 -1.732 RESID 352 (I): CA 60.850 60.850 63.754 -2.904 RESID 352 (I): CB 38.610 38.610 37.780 0.830 RESID 352 (I): H 7.110 7.110 7.195 -0.085 RESID 353 (Q): N 116.230 116.230 115.038 1.192 RESID 353 (Q): HA 4.290 4.290 4.414 -0.124 RESID 353 (Q): C 176.520 176.520 175.858 0.662 RESID 353 (Q): CA 57.040 57.040 56.106 0.934 RESID 353 (Q): CB 27.700 27.700 27.449 0.251 RESID 353 (Q): H 8.110 8.110 8.615 -0.505 RESID 354 (K): N 114.900 114.900 115.355 -0.455 RESID 354 (K): HA 4.010 4.010 4.221 -0.211 RESID 354 (K): C 175.920 175.920 175.538 0.382 RESID 354 (K): CA 55.090 55.090 55.624 -0.534 RESID 354 (K): CB 33.610 33.610 33.552 0.058 RESID 354 (K): H 7.750 7.750 7.590 0.160 RESID 355 (V): N 112.960 112.960 113.618 -0.658 RESID 355 (V): HA 4.810 4.810 4.468 0.342 RESID 355 (V): C 174.780 174.780 173.936 0.844 RESID 355 (V): CA 60.450 60.450 59.888 0.562 RESID 355 (V): CB 34.320 34.320 34.925 -0.605 RESID 355 (V): H 6.900 6.900 7.157 -0.257 RESID 356 (Q): N 118.230 118.230 120.872 -2.642 RESID 356 (Q): HA 4.370 4.370 4.829 -0.459 RESID 356 (Q): C 174.390 174.390 174.059 0.331 RESID 356 (Q): CA 54.410 54.410 55.317 -0.907 RESID 356 (Q): CB 30.820 30.820 31.947 -1.127 RESID 356 (Q): H 8.560 8.560 8.335 0.225 RESID 357 (V): N 122.080 122.080 126.853 -4.773 RESID 357 (V): HA 4.580 4.580 4.603 -0.023 RESID 357 (V): C 173.860 173.860 173.755 0.105 RESID 357 (V): CA 61.190 61.190 60.624 0.565 RESID 357 (V): CB 31.950 31.950 33.524 -1.574 RESID 357 (V): H 8.300 8.300 9.045 -0.745 RESID 358 (V): N 127.800 127.800 128.999 -1.199 RESID 358 (V): HA 4.270 4.270 5.022 -0.752 RESID 358 (V): C 174.840 174.840 174.432 0.408 RESID 358 (V): CA 61.240 61.240 59.218 2.022 RESID 358 (V): CB 33.020 33.020 34.801 -1.781 RESID 358 (V): H 9.010 9.010 9.192 -0.182 RESID 359 (V): N 129.800 129.800 130.222 -0.422 RESID 359 (V): HA 4.490 4.490 4.017 0.473 RESID 359 (V): C 173.580 173.580 175.458 -1.878 RESID 359 (V): CA 61.480 61.480 62.209 -0.729 RESID 359 (V): CB 33.530 33.530 31.105 2.425 RESID 359 (V): H 9.120 9.120 8.812 0.308 RESID 360 (T): N 122.290 122.290 124.321 -2.031 RESID 360 (T): HA 4.770 4.770 4.546 0.224 RESID 360 (T): C 173.010 173.010 173.930 -0.920 RESID 360 (T): CA 61.360 61.360 61.594 -0.234 RESID 360 (T): CB 70.860 70.860 68.532 2.328 RESID 360 (T): H 8.750 8.750 8.983 -0.233 RESID 361 (V): N 125.180 125.180 127.549 -2.369 RESID 361 (V): HA 4.670 4.670 4.088 0.582 RESID 361 (V): C 174.220 174.220 174.258 -0.038 RESID 361 (V): CA 61.000 61.000 62.913 -1.913 RESID 361 (V): CB 31.960 31.960 32.607 -0.647 RESID 361 (V): H 8.580 8.580 7.951 0.629 RESID 362 (L): N 127.950 127.950 126.570 1.380 RESID 362 (L): HA 4.750 4.750 4.630 0.120 RESID 362 (L): C 173.470 173.470 174.055 -0.585 RESID 362 (L): CA 55.470 55.470 53.945 1.525 RESID 362 (L): CB 44.440 44.440 47.059 -2.619 RESID 362 (L): H 8.860 8.860 8.319 0.541 RESID 363 (D): N 116.580 116.580 119.003 -2.423 RESID 363 (D): HA 4.810 4.810 5.271 -0.461 RESID 363 (D): C 175.870 175.870 174.873 0.997 RESID 363 (D): CA 52.020 52.020 52.493 -0.473 RESID 363 (D): CB 44.160 44.160 44.227 -0.067 RESID 363 (D): H 8.380 8.380 8.241 0.139 RESID 364 (Y): N 127.590 127.590 121.418 6.172 RESID 364 (Y): HA 4.310 4.310 4.802 -0.492 RESID 364 (Y): C 175.260 175.260 175.500 -0.240 RESID 364 (Y): CA 59.750 59.750 54.204 5.546 RESID 364 (Y): CB 39.300 39.300 37.715 1.585 RESID 364 (Y): H 9.380 9.380 8.970 0.410 RESID 365 (D): N 131.500 131.500 122.760 8.740 RESID 365 (D): HA 4.590 4.590 4.293 0.297 RESID 365 (D): C 172.480 172.480 175.610 -3.130 RESID 365 (D): CA 52.630 52.630 55.891 -3.261 RESID 365 (D): CB 41.910 41.910 40.740 1.170 RESID 365 (D): H 7.800 7.800 8.140 -0.340 RESID 366 (K): N 120.720 120.720 123.413 -2.693 RESID 366 (K): HA 3.840 3.840 3.966 -0.126 RESID 366 (K): C 176.440 176.440 176.168 0.272 RESID 366 (K): CA 58.400 58.400 57.136 1.264 RESID 366 (K): CB 33.030 33.030 30.486 2.544 RESID 366 (K): H 8.030 8.030 8.868 -0.839 RESID 367 (I): N 117.460 117.460 114.674 2.786 RESID 367 (I): HA 4.080 4.080 3.747 0.333 RESID 367 (I): C 176.200 176.200 175.738 0.462 RESID 367 (I): CA 60.910 60.910 62.502 -1.593 RESID 367 (I): CB 38.440 38.440 35.527 2.913 RESID 367 (I): H 7.790 7.790 8.691 -0.901 RESID 368 (G): N 113.730 113.730 108.777 4.953 RESID 368 (G): C 173.460 173.460 172.595 0.865 RESID 368 (G): CA 44.190 44.190 44.936 -0.746 RESID 368 (G): H 8.160 8.160 8.027 0.133 RESID 369 (K): N 119.980 119.980 121.041 -1.061 RESID 369 (K): HA 4.260 4.260 4.623 -0.363 RESID 369 (K): C 175.270 175.270 174.699 0.571 RESID 369 (K): CA 56.030 56.030 55.378 0.652 RESID 369 (K): CB 33.090 33.090 33.640 -0.550 RESID 369 (K): H 8.020 8.020 8.282 -0.262 RESID 370 (N): N 124.530 124.530 125.130 -0.600 RESID 370 (N): HA 5.040 5.040 5.094 -0.054 RESID 370 (N): CA 52.230 52.230 51.519 0.711 RESID 370 (N): CB 38.490 38.490 42.047 -3.557 RESID 370 (N): H 8.730 8.730 8.892 -0.162 RESID 371 (D): N 123.520 123.520 118.142 5.378 RESID 371 (D): HA 4.590 4.590 4.669 -0.079 RESID 371 (D): CA 53.980 53.980 53.561 0.419 RESID 371 (D): CB 42.940 42.940 43.268 -0.328 RESID 371 (D): H 8.550 8.550 8.357 0.193 RESID 372 (A): N 124.120 124.120 122.046 2.074 RESID 372 (A): HA 4.210 4.210 4.197 0.013 RESID 372 (A): C 177.140 177.140 177.104 0.036 RESID 372 (A): CA 52.910 52.910 52.938 -0.028 RESID 372 (A): CB 17.740 17.740 17.540 0.200 RESID 372 (A): H 8.870 8.870 8.525 0.345 RESID 373 (I): N 123.110 123.110 118.861 4.249 RESID 373 (I): HA 3.850 3.850 4.290 -0.440 RESID 373 (I): C 176.450 176.450 176.037 0.413 RESID 373 (I): CA 64.670 64.670 61.223 3.447 RESID 373 (I): CB 38.900 38.900 39.649 -0.749 RESID 373 (I): H 9.490 9.490 8.597 0.893 RESID 374 (G): N 99.210 99.210 107.018 -7.808 RESID 374 (G): C 170.160 170.160 171.425 -1.265 RESID 374 (G): CA 46.130 46.130 45.754 0.376 RESID 374 (G): H 7.310 7.310 7.591 -0.281 RESID 375 (K): N 119.580 119.580 119.717 -0.137 RESID 375 (K): HA 5.520 5.520 5.295 0.225 RESID 375 (K): C 173.600 173.600 174.250 -0.650 RESID 375 (K): CA 55.130 55.130 55.462 -0.332 RESID 375 (K): CB 39.040 39.040 37.636 1.404 RESID 375 (K): H 9.600 9.600 8.767 0.833 RESID 376 (V): N 116.620 116.620 119.799 -3.179 RESID 376 (V): HA 4.670 4.670 4.299 0.371 RESID 376 (V): C 172.040 172.040 172.981 -0.941 RESID 376 (V): CA 60.670 60.670 60.456 0.214 RESID 376 (V): CB 35.220 35.220 35.429 -0.209 RESID 376 (V): H 8.910 8.910 7.980 0.930 RESID 377 (F): N 120.920 120.920 122.286 -1.366 RESID 377 (F): HA 5.690 5.690 5.431 0.259 RESID 377 (F): CA 55.460 55.460 54.608 0.852 RESID 377 (F): CB 44.420 44.420 40.889 3.531 RESID 377 (F): H 8.560 8.560 7.783 0.777 RESID 378 (V): N 108.500 108.500 116.470 -7.970 RESID 378 (V): HA 4.150 4.150 4.589 -0.439 RESID 378 (V): CA 58.140 58.140 59.351 -1.211 RESID 378 (V): CB 33.750 33.750 34.668 -0.918 RESID 378 (V): H 8.320 8.320 8.699 -0.379 RESID 379 (G): CA 41.340 41.340 44.841 -3.501 RESID 380 (Y): HA 4.010 4.010 4.229 -0.219 RESID 380 (Y): CA 59.880 59.880 60.683 -0.803 RESID 380 (Y): CB 37.860 37.860 39.096 -1.236 RESID 381 (N): HA 4.250 4.250 4.427 -0.177 RESID 381 (N): CA 54.170 54.170 52.074 2.096 RESID 381 (N): CB 37.810 37.810 36.384 1.426 RESID 382 (S): HA 4.140 4.140 4.806 -0.666 RESID 382 (S): C 172.760 172.760 174.205 -1.445 RESID 382 (S): CA 58.610 58.610 56.611 1.999 RESID 382 (S): CB 64.620 64.620 65.343 -0.723 RESID 383 (T): N 106.230 106.230 117.660 -11.430 RESID 383 (T): HA 4.730 4.730 4.386 0.344 RESID 383 (T): C 176.030 176.030 176.014 0.016 RESID 383 (T): CA 60.120 60.120 62.654 -2.534 RESID 383 (T): CB 72.950 72.950 69.537 3.413 RESID 383 (T): H 7.710 7.710 8.268 -0.558 RESID 384 (G): N 108.400 108.400 107.700 0.700 RESID 384 (G): C 175.920 175.920 173.885 2.035 RESID 384 (G): CA 47.150 47.150 46.175 0.975 RESID 384 (G): H 8.840 8.840 8.699 0.141 RESID 385 (A): N 129.610 129.610 121.600 8.010 RESID 385 (A): HA 4.110 4.110 4.462 -0.352 RESID 385 (A): C 179.670 179.670 179.346 0.324 RESID 385 (A): CA 54.310 54.310 53.000 1.310 RESID 385 (A): CB 18.100 18.100 19.551 -1.451 RESID 385 (A): H 9.310 9.310 7.842 1.468 RESID 386 (E): N 121.720 121.720 120.880 0.840 RESID 386 (E): HA 4.110 4.110 4.319 -0.209 RESID 386 (E): C 175.960 175.960 179.171 -3.211 RESID 386 (E): CA 62.450 62.450 59.537 2.913 RESID 386 (E): CB 29.830 29.830 29.097 0.733 RESID 386 (E): H 8.140 8.140 8.361 -0.221 RESID 387 (L): N 122.820 122.820 121.457 1.363 RESID 387 (L): HA 4.140 4.140 4.249 -0.109 RESID 387 (L): C 179.580 179.580 178.522 1.058 RESID 387 (L): CA 56.900 56.900 58.266 -1.366 RESID 387 (L): CB 40.270 40.270 41.794 -1.524 RESID 387 (L): H 6.570 6.570 8.036 -1.466 RESID 388 (R): N 119.950 119.950 118.973 0.977 RESID 388 (R): HA 4.090 4.090 4.021 0.069 RESID 388 (R): C 177.240 177.240 177.976 -0.736 RESID 388 (R): CA 59.220 59.220 59.569 -0.349 RESID 388 (R): CB 29.990 29.990 30.018 -0.028 RESID 388 (R): H 8.120 8.120 7.944 0.176 RESID 389 (H): N 118.040 118.040 118.150 -0.110 RESID 389 (H): HA 4.560 4.560 4.706 -0.146 RESID 389 (H): CA 57.520 57.520 57.659 -0.139 RESID 389 (H): CB 32.980 32.980 30.109 2.871 RESID 389 (H): H 7.510 7.510 8.027 -0.517 RESID 390 (W): N 118.700 118.700 121.581 -2.881 RESID 390 (W): HA 4.010 4.010 4.349 -0.339 RESID 390 (W): C 176.900 176.900 177.319 -0.419 RESID 390 (W): CA 60.240 60.240 60.864 -0.624 RESID 390 (W): CB 30.800 30.800 29.803 0.997 RESID 390 (W): H 7.650 7.650 8.631 -0.981 RESID 391 (S): N 113.110 113.110 111.215 1.895 RESID 391 (S): HA 4.010 4.010 4.503 -0.493 RESID 391 (S): C 177.460 177.460 173.761 3.699 RESID 391 (S): CA 61.970 61.970 59.562 2.408 RESID 391 (S): CB 62.490 62.490 62.696 -0.206 RESID 391 (S): H 9.060 9.060 8.385 0.675 RESID 392 (D): N 123.980 123.980 118.920 5.060 RESID 392 (D): HA 4.380 4.380 4.700 -0.320 RESID 392 (D): C 178.830 178.830 176.311 2.519 RESID 392 (D): CA 57.570 57.570 55.549 2.021 RESID 392 (D): CB 40.040 40.040 42.045 -2.005 RESID 392 (D): H 8.870 8.870 8.069 0.801 RESID 393 (M): N 121.910 121.910 118.879 3.031 RESID 393 (M): HA 3.970 3.970 4.641 -0.671 RESID 393 (M): C 179.000 179.000 175.986 3.014 RESID 393 (M): CA 59.350 59.350 55.993 3.357 RESID 393 (M): CB 32.590 32.590 34.666 -2.076 RESID 393 (M): H 7.960 7.960 8.150 -0.190 RESID 394 (L): N 118.500 118.500 114.521 3.979 RESID 394 (L): HA 3.890 3.890 4.922 -1.032 RESID 394 (L): C 178.170 178.170 177.142 1.028 RESID 394 (L): CA 56.880 56.880 53.821 3.059 RESID 394 (L): CB 41.730 41.730 40.894 0.836 RESID 394 (L): H 7.610 7.610 7.237 0.373 RESID 395 (A): N 118.600 118.600 120.169 -1.569 RESID 395 (A): HA 4.220 4.220 4.078 0.142 RESID 395 (A): C 176.770 176.770 176.809 -0.039 RESID 395 (A): CA 52.850 52.850 53.492 -0.642 RESID 395 (A): CB 19.460 19.460 19.006 0.454 RESID 395 (A): H 7.850 7.850 7.857 -0.007 RESID 396 (N): N 115.840 115.840 115.341 0.499 RESID 396 (N): HA 5.100 5.100 4.879 0.221 RESID 396 (N): CA 51.110 51.110 53.263 -2.153 RESID 396 (N): CB 40.740 40.740 38.558 2.182 RESID 396 (N): H 7.150 7.150 8.183 -1.033 RESID 397 (P): HA 4.750 4.750 4.459 0.291 RESID 397 (P): C 177.390 177.390 175.971 1.419 RESID 397 (P): CA 63.910 63.910 63.291 0.619 RESID 397 (P): CB 32.250 32.250 32.145 0.105 RESID 398 (R): N 111.560 111.560 115.764 -4.204 RESID 398 (R): HA 3.530 3.530 4.794 -1.264 RESID 398 (R): C 174.880 174.880 175.382 -0.502 RESID 398 (R): CA 58.750 58.750 54.478 4.271 RESID 398 (R): CB 29.040 29.040 30.310 -1.270 RESID 398 (R): H 8.300 8.300 8.495 -0.195 RESID 399 (R): N 120.840 120.840 122.614 -1.774 RESID 399 (R): HA 4.800 4.800 4.591 0.209 RESID 399 (R): CA 53.050 53.050 52.551 0.499 RESID 399 (R): CB 31.420 31.420 29.409 2.011 RESID 399 (R): H 7.980 7.980 8.208 -0.228 RESID 400 (P): HA 4.810 4.810 4.550 0.260 RESID 400 (P): C 176.610 176.610 175.394 1.216 RESID 400 (P): CA 61.490 61.490 62.572 -1.082 RESID 400 (P): CB 43.560 43.560 30.934 12.626 RESID 401 (I): N 123.900 123.900 124.494 -0.594 RESID 401 (I): HA 4.530 4.530 4.264 0.266 RESID 401 (I): C 176.480 176.480 175.410 1.070 RESID 401 (I): CA 58.360 58.360 59.296 -0.936 RESID 401 (I): CB 39.250 39.250 36.336 2.914 RESID 401 (I): H 9.000 9.000 8.051 0.949 RESID 402 (A): N 137.830 137.830 131.450 6.380 RESID 402 (A): HA 4.920 4.920 4.846 0.074 RESID 402 (A): C 175.260 175.260 176.669 -1.409 RESID 402 (A): CA 51.090 51.090 51.586 -0.496 RESID 402 (A): CB 20.360 20.360 20.087 0.273 RESID 402 (A): H 9.560 9.560 8.508 1.052 RESID 403 (Q): N 119.730 119.730 122.183 -2.453 RESID 403 (Q): HA 4.020 4.020 4.663 -0.643 RESID 403 (Q): C 173.700 173.700 174.903 -1.203 RESID 403 (Q): CA 55.050 55.050 54.279 0.771 RESID 403 (Q): CB 32.660 32.660 32.090 0.570 RESID 403 (Q): H 7.620 7.620 8.499 -0.879 RESID 404 (W): N 123.420 123.420 122.454 0.966 RESID 404 (W): HA 4.510 4.510 5.296 -0.786 RESID 404 (W): C 176.280 176.280 175.101 1.179 RESID 404 (W): CA 57.880 57.880 55.290 2.590 RESID 404 (W): CB 30.110 30.110 30.777 -0.667 RESID 404 (W): H 8.310 8.310 8.145 0.165 RESID 405 (H): N 117.210 117.210 123.302 -6.092 RESID 405 (H): HA 4.810 4.810 4.851 -0.041 RESID 405 (H): C 173.490 173.490 174.794 -1.304 RESID 405 (H): CA 55.160 55.160 55.926 -0.766 RESID 405 (H): CB 33.410 33.410 33.468 -0.058 RESID 405 (H): H 9.470 9.470 8.264 1.206 RESID 406 (T): N 122.780 122.780 117.730 5.050 RESID 406 (T): HA 4.840 4.840 4.528 0.312 RESID 406 (T): C 174.350 174.350 174.148 0.202 RESID 406 (T): CA 62.650 62.650 62.529 0.121 RESID 406 (T): CB 70.330 70.330 69.255 1.075 RESID 406 (T): H 9.430 9.430 8.117 1.313 RESID 407 (L): N 124.890 124.890 123.465 1.425 RESID 407 (L): HA 3.910 3.910 4.528 -0.618 RESID 407 (L): C 175.480 175.480 176.680 -1.200 RESID 407 (L): CA 55.950 55.950 53.894 2.056 RESID 407 (L): CB 43.050 43.050 44.055 -1.005 RESID 407 (L): H 8.730 8.730 8.674 0.056 RESID 408 (Q): N 119.630 119.630 118.710 0.920 RESID 408 (Q): HA 4.680 4.680 4.766 -0.086 RESID 408 (Q): C 175.100 175.100 175.818 -0.718 RESID 408 (Q): CA 53.830 53.830 53.760 0.070 RESID 408 (Q): CB 32.150 32.150 30.882 1.268 RESID 408 (Q): H 8.470 8.470 8.751 -0.281 RESID 409 (V): N 119.820 119.820 116.447 3.373 RESID 409 (V): HA 3.850 3.850 4.228 -0.378 RESID 409 (V): C 178.020 178.020 176.806 1.214 RESID 409 (V): CA 63.130 63.130 61.012 2.118 RESID 409 (V): CB 32.500 32.500 32.958 -0.458 RESID 409 (V): H 8.410 8.410 8.330 0.080 RESID 410 (E): N 127.170 127.170 121.409 5.761 RESID 410 (E): HA 3.490 3.490 4.032 -0.542 RESID 410 (E): C 176.850 176.850 178.852 -2.002 RESID 410 (E): CA 60.610 60.610 59.857 0.753 RESID 410 (E): CB 29.530 29.530 29.315 0.215 RESID 410 (E): H 8.940 8.940 9.013 -0.073 RESID 411 (E): N 115.780 115.780 118.259 -2.479 RESID 411 (E): HA 3.950 3.950 4.093 -0.143 RESID 411 (E): C 179.050 179.050 178.966 0.084 RESID 411 (E): CA 59.920 59.920 59.045 0.875 RESID 411 (E): CB 28.940 28.940 28.968 -0.028 RESID 411 (E): H 9.070 9.070 8.879 0.191 RESID 412 (E): N 118.520 118.520 119.078 -0.558 RESID 412 (E): HA 4.050 4.050 4.236 -0.186 RESID 412 (E): C 178.870 178.870 179.267 -0.397 RESID 412 (E): CA 58.590 58.590 58.456 0.134 RESID 412 (E): CB 29.190 29.190 29.712 -0.522 RESID 412 (E): H 7.080 7.080 7.489 -0.409 RESID 413 (V): N 121.110 121.110 120.627 0.483 RESID 413 (V): HA 3.680 3.680 3.931 -0.251 RESID 413 (V): C 177.970 177.970 178.308 -0.338 RESID 413 (V): CA 66.140 66.140 65.071 1.069 RESID 413 (V): CB 31.620 31.620 31.727 -0.106 RESID 413 (V): H 7.550 7.550 7.533 0.017 RESID 414 (D): N 120.040 120.040 121.485 -1.445 RESID 414 (D): HA 4.020 4.020 4.346 -0.326 RESID 414 (D): C 178.910 178.910 176.703 2.207 RESID 414 (D): CA 57.620 57.620 57.233 0.387 RESID 414 (D): CB 38.690 38.690 40.904 -2.214 RESID 414 (D): H 8.660 8.660 8.626 0.034 RESID 415 (A): N 121.010 121.010 118.491 2.519 RESID 415 (A): HA 4.020 4.020 4.544 -0.524 RESID 415 (A): C 179.930 179.930 177.747 2.183 RESID 415 (A): CA 54.820 54.820 52.229 2.591 RESID 415 (A): CB 17.910 17.910 19.260 -1.350 RESID 415 (A): H 7.270 7.270 7.345 -0.075 RESID 416 (M): N 116.980 116.980 118.029 -1.049 RESID 416 (M): HA 4.150 4.150 4.506 -0.356 RESID 416 (M): C 177.990 177.990 175.935 2.055 RESID 416 (M): CA 57.600 57.600 54.040 3.560 RESID 416 (M): CB 33.140 33.140 33.628 -0.488 RESID 416 (M): H 7.410 7.410 7.804 -0.394 RESID 417 (L): N 118.550 118.550 116.558 1.992 RESID 417 (L): HA 3.540 3.540 4.471 -0.931 RESID 417 (L): C 176.810 176.810 176.357 0.453 RESID 417 (L): CA 55.670 55.670 55.285 0.385 RESID 417 (L): CB 42.650 42.650 41.569 1.081 RESID 417 (L): H 7.560 7.560 7.261 0.299 RESID 418 (A): N 119.940 119.940 122.831 -2.891 RESID 418 (A): HA 4.010 4.010 4.202 -0.192 RESID 418 (A): C 177.010 177.010 177.081 -0.071 RESID 418 (A): CA 52.310 52.310 51.605 0.705 RESID 418 (A): CB 18.700 18.700 18.128 0.572 RESID 418 (A): H 7.080 7.080 7.799 -0.719 RESID 419 (V): N 118.810 118.810 121.588 -2.778 RESID 419 (V): HA 3.840 3.840 3.692 0.148 RESID 419 (V): C 175.760 175.760 176.117 -0.357 RESID 419 (V): CA 62.930 62.930 63.650 -0.720 RESID 419 (V): CB 32.450 32.450 30.478 1.972 RESID 419 (V): H 7.560 7.560 8.114 -0.554 RESID 420 (K): N 126.620 126.620 122.293 4.327 RESID 420 (K): HA 4.260 4.260 4.203 0.057 RESID 420 (K): C 175.210 175.210 175.759 -0.549 RESID 420 (K): CA 56.050 56.050 56.517 -0.467 RESID 420 (K): CB 33.050 33.050 33.860 -0.810 RESID 420 (K): H 8.290 8.290 8.687 -0.397 N HA C CA CB H RESID 273 (L): 6.701 0.032 -2.256 -1.110 0.806 0.174 RESID 274 (G): 1.080 ----- -0.242 0.050 ----- -0.648 RESID 275 (D): -6.793 0.270 0.586 -0.856 1.849 0.044 RESID 276 (I): -5.257 0.700 -0.520 -1.654 0.520 1.582 RESID 277 (C): 1.843 -0.488 0.170 -0.286 -2.071 -0.041 RESID 278 (F): -3.618 -0.039 -1.283 -0.010 2.505 0.125 RESID 279 (S): -0.592 0.945 -0.985 -2.686 2.314 0.595 RESID 280 (L): -5.917 0.445 -0.676 -1.268 6.384 0.368 RESID 281 (R): -0.345 0.111 -0.084 0.164 1.046 0.166 RESID 282 (Y): 5.904 0.716 0.547 0.223 -3.065 1.390 RESID 283 (V): 3.078 -0.081 ----- -0.435 0.428 -0.561 RESID 284 (P): ----- -0.609 0.638 0.798 0.572 ----- RESID 285 (T): -3.109 -0.434 0.530 1.110 -0.224 -0.229 RESID 286 (A): -2.698 -0.178 -0.691 -0.714 -0.429 -0.732 RESID 287 (G): 0.176 ----- 0.680 1.565 ----- -0.725 RESID 288 (K): 1.630 -0.182 -0.470 0.453 -0.517 -0.546 RESID 289 (L): 9.532 0.816 -1.782 -1.787 1.487 0.123 RESID 290 (T): 5.520 0.466 0.144 0.284 1.830 1.551 RESID 291 (V): 1.674 0.762 -1.068 -2.693 2.771 0.956 RESID 292 (V): -1.564 -0.182 1.797 -0.242 -0.050 0.248 RESID 293 (I): -3.123 -0.298 -0.696 -3.011 -2.823 0.421 RESID 294 (L): 1.110 -0.209 -1.649 0.552 -0.803 -0.061 RESID 295 (E): -1.210 0.006 -2.580 0.166 -0.283 -0.283 RESID 296 (A): 1.702 0.943 -0.890 -1.090 0.311 0.670 RESID 297 (K): -3.016 0.553 -1.102 -0.764 5.032 0.788 RESID 298 (N): -1.692 -0.726 -1.130 0.497 -3.232 0.606 RESID 299 (L): -9.097 -0.099 -1.420 1.120 2.990 -0.039 RESID 300 (K): -3.547 -0.407 -0.776 1.457 1.911 -1.166 RESID 301 (K): 4.627 -0.423 -1.315 -0.773 2.118 -0.487 RESID 302 (M): 3.743 0.204 0.158 -2.547 -0.821 0.030 RESID 303 (D): 3.146 0.362 ----- -1.168 -0.885 -0.135 RESID 304 (V): 0.405 -0.298 0.303 1.544 0.963 0.193 RESID 305 (G): -0.065 ----- 0.042 1.011 ----- 0.555 RESID 306 (G): 0.541 ----- 0.285 0.915 ----- -0.411 RESID 307 (L): 5.597 -0.152 ----- -0.026 -3.422 -0.088 RESID 308 (S): 1.528 -0.154 ----- -0.439 2.701 -1.377 RESID 309 (D): -0.172 0.660 ----- 0.255 -0.410 0.574 RESID 310 (P): ----- 1.172 3.390 0.584 0.507 ----- RESID 311 (Y): -2.422 0.163 -2.499 -2.053 0.566 0.802 RESID 312 (V): -2.351 -0.011 0.872 0.574 -2.066 0.828 RESID 313 (K): 7.630 -0.251 0.049 0.690 -0.205 0.402 RESID 314 (I): 4.360 0.284 1.201 0.411 -0.153 0.242 RESID 315 (H): -1.130 0.331 -0.427 -0.261 0.729 0.288 RESID 316 (L): 4.960 -0.432 -0.540 -0.082 0.393 -0.147 RESID 317 (M): 3.988 0.303 -1.038 0.024 3.986 0.300 RESID 318 (Q): -7.345 -0.170 -0.181 1.064 2.871 -0.072 RESID 319 (N): 2.944 -0.115 -0.676 1.072 -0.433 0.101 RESID 320 (G): 0.596 ----- -0.643 -0.071 ----- 0.670 RESID 321 (K): -0.356 -0.190 -0.152 -0.203 -1.228 0.124 RESID 322 (R): -1.562 0.111 -0.249 -0.882 0.530 -0.129 RESID 323 (L): 0.287 -0.074 0.728 0.880 -0.572 0.577 RESID 324 (K): -2.302 0.005 0.277 -0.773 0.663 -0.115 RESID 325 (K): 1.704 0.448 -1.063 0.259 0.974 0.068 RESID 326 (K): 0.012 -0.065 0.131 -1.139 0.613 0.019 RESID 327 (K): 0.039 0.326 -0.217 -0.186 1.172 -0.122 RESID 328 (T): -4.100 0.224 1.667 0.853 2.255 0.621 RESID 329 (T): -13.678 -0.392 0.231 0.312 2.155 0.430 RESID 330 (I): -5.009 0.399 1.364 0.933 1.272 0.145 RESID 331 (K): 1.717 0.282 -2.268 -3.291 -0.834 -0.683 RESID 332 (K): -2.432 0.393 0.092 -1.018 0.556 -0.347 RESID 333 (N): 4.077 -0.232 -0.284 -0.374 0.246 0.447 RESID 334 (T): -0.975 -0.093 -3.464 -0.629 -2.958 0.935 RESID 335 (L): -2.687 -0.129 -2.451 -3.650 -2.232 0.113 RESID 336 (N): -1.024 0.042 ----- 0.853 2.383 0.596 RESID 337 (P): ----- -0.223 -1.910 -0.703 2.048 ----- RESID 338 (Y): -5.263 -0.419 0.807 1.014 -0.866 -0.128 RESID 339 (Y): -5.978 0.266 1.248 0.572 -1.483 0.090 RESID 340 (N): 0.572 -0.414 -0.264 -0.026 0.166 0.200 RESID 341 (E): -4.314 -0.272 -1.550 0.880 -0.291 -0.459 RESID 342 (S): 0.927 -0.519 -0.699 -0.097 0.361 -0.351 RESID 343 (F): -1.002 -0.222 -1.788 0.162 3.404 -0.196 RESID 344 (S): -4.063 -0.032 -1.334 -0.525 1.581 -0.616 RESID 345 (F): -3.095 0.080 -0.068 0.042 1.149 0.939 RESID 346 (E): -5.305 0.490 0.506 0.130 0.711 0.293 RESID 347 (V): 6.857 -0.062 ----- 1.305 1.093 0.799 RESID 348 (P): ----- -0.220 -0.948 0.600 0.814 ----- RESID 349 (F): 7.539 0.840 0.605 0.690 1.300 1.551 RESID 350 (E): 0.228 -0.256 0.700 2.122 0.372 1.065 RESID 351 (Q): -1.248 -0.040 0.406 -0.767 0.358 0.301 RESID 352 (I): 0.394 -0.040 -1.732 -2.904 0.830 -0.085 RESID 353 (Q): 1.192 -0.124 0.662 0.934 0.251 -0.505 RESID 354 (K): -0.455 -0.211 0.382 -0.534 0.058 0.160 RESID 355 (V): -0.658 0.342 0.844 0.562 -0.605 -0.257 RESID 356 (Q): -2.642 -0.459 0.331 -0.907 -1.127 0.225 RESID 357 (V): -4.773 -0.023 0.105 0.565 -1.574 -0.745 RESID 358 (V): -1.199 -0.752 0.408 2.022 -1.781 -0.182 RESID 359 (V): -0.422 0.473 -1.878 -0.729 2.425 0.308 RESID 360 (T): -2.031 0.224 -0.920 -0.234 2.328 -0.233 RESID 361 (V): -2.369 0.582 -0.038 -1.913 -0.647 0.629 RESID 362 (L): 1.380 0.120 -0.585 1.525 -2.619 0.541 RESID 363 (D): -2.423 -0.461 0.997 -0.473 -0.067 0.139 RESID 364 (Y): 6.172 -0.492 -0.240 5.546 1.585 0.410 RESID 365 (D): 8.740 0.297 -3.130 -3.261 1.170 -0.340 RESID 366 (K): -2.693 -0.126 0.272 1.264 2.544 -0.839 RESID 367 (I): 2.786 0.333 0.462 -1.593 2.913 -0.901 RESID 368 (G): 4.953 ----- 0.865 -0.746 ----- 0.133 RESID 369 (K): -1.061 -0.363 0.571 0.652 -0.550 -0.262 RESID 370 (N): -0.600 -0.054 ----- 0.711 -3.557 -0.162 RESID 371 (D): 5.378 -0.079 ----- 0.419 -0.328 0.193 RESID 372 (A): 2.074 0.013 0.036 -0.028 0.200 0.345 RESID 373 (I): 4.249 -0.440 0.413 3.447 -0.749 0.893 RESID 374 (G): -7.808 ----- -1.265 0.376 ----- -0.281 RESID 375 (K): -0.137 0.225 -0.650 -0.332 1.404 0.833 RESID 376 (V): -3.179 0.371 -0.941 0.214 -0.209 0.930 RESID 377 (F): -1.366 0.259 ----- 0.852 3.531 0.777 RESID 378 (V): -7.970 -0.439 ----- -1.211 -0.918 -0.379 RESID 379 (G): ----- ----- ----- -3.501 ----- ----- RESID 380 (Y): ----- -0.219 ----- -0.803 -1.236 ----- RESID 381 (N): ----- -0.177 ----- 2.096 1.426 ----- RESID 382 (S): ----- -0.666 -1.445 1.999 -0.723 ----- RESID 383 (T): -11.430 0.344 0.016 -2.534 3.413 -0.558 RESID 384 (G): 0.700 ----- 2.035 0.975 ----- 0.141 RESID 385 (A): 8.010 -0.352 0.324 1.310 -1.451 1.468 RESID 386 (E): 0.840 -0.209 -3.211 2.913 0.733 -0.221 RESID 387 (L): 1.363 -0.109 1.058 -1.366 -1.524 -1.466 RESID 388 (R): 0.977 0.069 -0.736 -0.349 -0.028 0.176 RESID 389 (H): -0.110 -0.146 ----- -0.139 2.871 -0.517 RESID 390 (W): -2.881 -0.339 -0.419 -0.624 0.997 -0.981 RESID 391 (S): 1.895 -0.493 3.699 2.408 -0.206 0.675 RESID 392 (D): 5.060 -0.320 2.519 2.021 -2.005 0.801 RESID 393 (M): 3.031 -0.671 3.014 3.357 -2.076 -0.190 RESID 394 (L): 3.979 -1.032 1.028 3.059 0.836 0.373 RESID 395 (A): -1.569 0.142 -0.039 -0.642 0.454 -0.007 RESID 396 (N): 0.499 0.221 ----- -2.153 2.182 -1.033 RESID 397 (P): ----- 0.291 1.419 0.619 0.105 ----- RESID 398 (R): -4.204 -1.264 -0.502 4.271 -1.270 -0.195 RESID 399 (R): -1.774 0.209 ----- 0.499 2.011 -0.228 RESID 400 (P): ----- 0.260 1.216 -1.082 12.626 ----- RESID 401 (I): -0.594 0.266 1.070 -0.936 2.914 0.949 RESID 402 (A): 6.380 0.074 -1.409 -0.496 0.273 1.052 RESID 403 (Q): -2.453 -0.643 -1.203 0.771 0.570 -0.879 RESID 404 (W): 0.966 -0.786 1.179 2.590 -0.667 0.165 RESID 405 (H): -6.092 -0.041 -1.304 -0.766 -0.058 1.206 RESID 406 (T): 5.050 0.312 0.202 0.121 1.075 1.313 RESID 407 (L): 1.425 -0.618 -1.200 2.056 -1.005 0.056 RESID 408 (Q): 0.920 -0.086 -0.718 0.070 1.268 -0.281 RESID 409 (V): 3.373 -0.378 1.214 2.118 -0.458 0.080 RESID 410 (E): 5.761 -0.542 -2.002 0.753 0.215 -0.073 RESID 411 (E): -2.479 -0.143 0.084 0.875 -0.028 0.191 RESID 412 (E): -0.558 -0.186 -0.397 0.134 -0.522 -0.409 RESID 413 (V): 0.483 -0.251 -0.338 1.069 -0.106 0.017 RESID 414 (D): -1.445 -0.326 2.207 0.387 -2.214 0.034 RESID 415 (A): 2.519 -0.524 2.183 2.591 -1.350 -0.075 RESID 416 (M): -1.049 -0.356 2.055 3.560 -0.488 -0.394 RESID 417 (L): 1.992 -0.931 0.453 0.385 1.081 0.299 RESID 418 (A): -2.891 -0.192 -0.071 0.705 0.572 -0.719 RESID 419 (V): -2.778 0.148 -0.357 -0.720 1.972 -0.554 RESID 420 (K): 4.327 0.057 -0.549 -0.467 -0.810 -0.397 DATA CS_STAT_INFO N RMS: 3.952 ppm Count: 139 Average Difference: 0.051 +/- 3.966 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 158 Average Difference: 0.041 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 132 Average Difference: 0.154 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 149 Average Difference: -0.126 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 2.024 ppm Count: 140 Average Difference: -0.471 +/- 1.976 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 139 Average Difference: -0.102 +/- 0.599 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 119.492 4.308 RESID 272 (K): HA 4.190 4.190 3.928 0.262 RESID 272 (K): C 176.410 176.410 175.362 1.048 RESID 272 (K): CA 56.160 56.160 57.212 -1.052 RESID 272 (K): CB 31.950 31.950 31.248 0.702 RESID 272 (K): H 8.470 8.470 8.564 -0.094 RESID 273 (L): N 125.150 125.150 116.459 8.691 RESID 273 (L): HA 4.200 4.200 4.781 -0.581 RESID 273 (L): C 175.130 175.130 176.106 -0.976 RESID 273 (L): CA 55.940 55.940 54.574 1.366 RESID 273 (L): CB 43.330 43.330 43.384 -0.054 RESID 273 (L): H 8.610 8.610 8.187 0.423 RESID 274 (G): N 102.380 102.380 104.954 -2.574 RESID 274 (G): C 171.630 171.630 172.272 -0.642 RESID 274 (G): CA 44.480 44.480 45.614 -1.134 RESID 274 (G): H 7.170 7.170 7.576 -0.406 RESID 275 (D): N 116.430 116.430 126.465 -10.035 RESID 275 (D): HA 5.760 5.760 5.392 0.368 RESID 275 (D): C 174.880 174.880 174.175 0.705 RESID 275 (D): CA 53.160 53.160 54.509 -1.349 RESID 275 (D): CB 45.720 45.720 43.614 2.107 RESID 275 (D): H 8.500 8.500 8.364 0.136 RESID 276 (I): N 118.640 118.640 123.254 -4.614 RESID 276 (I): HA 5.220 5.220 4.416 0.804 RESID 276 (I): C 173.900 173.900 173.952 -0.052 RESID 276 (I): CA 58.730 58.730 59.962 -1.232 RESID 276 (I): CB 43.680 43.680 43.293 0.387 RESID 276 (I): H 9.930 9.930 8.285 1.645 RESID 277 (C): N 128.550 128.550 126.174 2.376 RESID 277 (C): HA 4.560 4.560 4.921 -0.361 RESID 277 (C): C 173.900 173.900 173.487 0.413 RESID 277 (C): CA 56.340 56.340 56.407 -0.067 RESID 277 (C): CB 25.930 25.930 27.247 -1.317 RESID 277 (C): H 8.920 8.920 8.703 0.217 RESID 278 (F): N 121.320 121.320 125.425 -4.105 RESID 278 (F): HA 5.330 5.330 5.076 0.254 RESID 278 (F): C 173.180 173.180 174.330 -1.150 RESID 278 (F): CA 54.720 54.720 54.623 0.097 RESID 278 (F): CB 43.080 43.080 40.605 2.475 RESID 278 (F): H 7.650 7.650 7.656 -0.006 RESID 279 (S): N 116.160 116.160 117.114 -0.954 RESID 279 (S): HA 5.870 5.870 5.113 0.757 RESID 279 (S): C 172.820 172.820 173.927 -1.107 RESID 279 (S): CA 54.990 54.990 57.689 -2.699 RESID 279 (S): CB 66.260 66.260 63.989 2.271 RESID 279 (S): H 9.920 9.920 9.203 0.717 RESID 280 (L): N 121.460 121.460 127.323 -5.863 RESID 280 (L): HA 5.100 5.100 4.667 0.433 RESID 280 (L): C 174.900 174.900 175.582 -0.682 RESID 280 (L): CA 53.020 53.020 54.285 -1.264 RESID 280 (L): CB 46.790 46.790 40.539 6.251 RESID 280 (L): H 8.270 8.270 8.121 0.149 RESID 281 (R): N 120.480 120.480 120.762 -0.282 RESID 281 (R): HA 4.740 4.740 4.614 0.126 RESID 281 (R): C 173.410 173.410 173.481 -0.071 RESID 281 (R): CA 54.810 54.810 54.841 -0.031 RESID 281 (R): CB 34.560 34.560 33.106 1.454 RESID 281 (R): H 8.240 8.240 8.169 0.071 RESID 282 (Y): N 127.490 127.490 121.042 6.448 RESID 282 (Y): HA 5.490 5.490 4.748 0.742 RESID 282 (Y): C 174.270 174.270 173.747 0.523 RESID 282 (Y): CA 56.410 56.410 56.339 0.071 RESID 282 (Y): CB 39.740 39.740 43.040 -3.300 RESID 282 (Y): H 9.370 9.370 8.799 0.571 RESID 283 (V): N 127.660 127.660 123.175 4.485 RESID 283 (V): HA 4.240 4.240 4.398 -0.158 RESID 283 (V): CA 58.700 58.700 58.991 -0.291 RESID 283 (V): CB 32.450 32.450 31.829 0.621 RESID 283 (V): H 7.480 7.480 7.566 -0.086 RESID 284 (P): HA 3.780 3.780 4.386 -0.606 RESID 284 (P): C 178.150 178.150 176.887 1.263 RESID 284 (P): CA 65.540 65.540 64.729 0.811 RESID 284 (P): CB 32.360 32.360 31.422 0.938 RESID 285 (T): N 109.040 109.040 111.139 -2.099 RESID 285 (T): HA 3.850 3.850 4.318 -0.468 RESID 285 (T): C 174.880 174.880 174.248 0.632 RESID 285 (T): CA 64.490 64.490 62.975 1.515 RESID 285 (T): CB 68.150 68.150 68.222 -0.072 RESID 285 (T): H 7.690 7.690 7.723 -0.033 RESID 286 (A): N 119.760 119.760 122.557 -2.797 RESID 286 (A): HA 4.380 4.380 4.479 -0.099 RESID 286 (A): C 177.040 177.040 176.879 0.161 RESID 286 (A): CA 51.450 51.450 52.240 -0.790 RESID 286 (A): CB 20.320 20.320 20.737 -0.417 RESID 286 (A): H 6.520 6.520 7.403 -0.883 RESID 287 (G): N 109.040 109.040 109.136 -0.096 RESID 287 (G): C 173.990 173.990 172.766 1.224 RESID 287 (G): CA 47.150 47.150 45.003 2.147 RESID 287 (G): H 7.690 7.690 8.376 -0.686 RESID 288 (K): N 117.030 117.030 116.039 0.991 RESID 288 (K): HA 4.890 4.890 4.850 0.040 RESID 288 (K): C 173.910 173.910 174.238 -0.328 RESID 288 (K): CA 55.100 55.100 54.546 0.554 RESID 288 (K): CB 35.520 35.520 35.951 -0.431 RESID 288 (K): H 6.630 6.630 7.090 -0.460 RESID 289 (L): N 131.970 131.970 122.492 9.478 RESID 289 (L): HA 5.480 5.480 4.573 0.907 RESID 289 (L): C 174.750 174.750 176.527 -1.777 RESID 289 (L): CA 53.620 53.620 55.541 -1.921 RESID 289 (L): CB 45.840 45.840 43.461 2.379 RESID 289 (L): H 9.260 9.260 9.105 0.155 RESID 290 (T): N 124.180 124.180 119.400 4.780 RESID 290 (T): HA 5.260 5.260 4.959 0.301 RESID 290 (T): C 173.650 173.650 173.754 -0.104 RESID 290 (T): CA 62.070 62.070 62.173 -0.103 RESID 290 (T): CB 70.920 70.920 69.417 1.503 RESID 290 (T): H 9.770 9.770 8.201 1.569 RESID 291 (V): N 129.970 129.970 128.713 1.257 RESID 291 (V): HA 5.010 5.010 4.397 0.613 RESID 291 (V): C 174.510 174.510 175.343 -0.833 RESID 291 (V): CA 59.970 59.970 62.016 -2.046 RESID 291 (V): CB 34.900 34.900 32.538 2.362 RESID 291 (V): H 9.510 9.510 8.776 0.734 RESID 292 (V): N 125.670 125.670 125.693 -0.023 RESID 292 (V): HA 4.830 4.830 5.291 -0.461 RESID 292 (V): C 177.610 177.610 175.266 2.344 RESID 292 (V): CA 60.370 60.370 60.134 0.236 RESID 292 (V): CB 32.230 32.230 32.967 -0.737 RESID 292 (V): H 8.650 8.650 8.300 0.350 RESID 293 (I): N 125.630 125.630 128.360 -2.730 RESID 293 (I): HA 4.010 4.010 4.479 -0.469 RESID 293 (I): C 175.140 175.140 175.972 -0.832 RESID 293 (I): CA 58.560 58.560 61.154 -2.594 RESID 293 (I): CB 34.580 34.580 38.330 -3.750 RESID 293 (I): H 9.100 9.100 8.786 0.314 RESID 294 (L): N 130.570 130.570 128.798 1.772 RESID 294 (L): HA 4.110 4.110 4.415 -0.305 RESID 294 (L): C 175.250 175.250 176.964 -1.714 RESID 294 (L): CA 58.210 58.210 56.801 1.409 RESID 294 (L): CB 41.470 41.470 42.583 -1.113 RESID 294 (L): H 8.260 8.260 8.379 -0.119 RESID 295 (E): N 111.970 111.970 112.126 -0.156 RESID 295 (E): HA 5.050 5.050 5.224 -0.174 RESID 295 (E): C 172.250 172.250 174.538 -2.288 RESID 295 (E): CA 54.970 54.970 54.803 0.167 RESID 295 (E): CB 32.990 32.990 33.330 -0.340 RESID 295 (E): H 7.490 7.490 7.670 -0.180 RESID 296 (A): N 121.530 121.530 120.382 1.148 RESID 296 (A): HA 5.550 5.550 4.584 0.966 RESID 296 (A): C 174.560 174.560 175.474 -0.914 RESID 296 (A): CA 50.780 50.780 51.325 -0.545 RESID 296 (A): CB 22.690 22.690 22.422 0.268 RESID 296 (A): H 9.170 9.170 8.529 0.641 RESID 297 (K): N 116.690 116.690 118.774 -2.084 RESID 297 (K): HA 5.380 5.380 4.644 0.736 RESID 297 (K): C 174.200 174.200 175.190 -0.990 RESID 297 (K): CA 54.970 54.970 56.063 -1.093 RESID 297 (K): CB 37.660 37.660 32.264 5.396 RESID 297 (K): H 9.190 9.190 8.415 0.775 RESID 298 (N): N 115.540 115.540 116.261 -0.721 RESID 298 (N): HA 4.150 4.150 4.858 -0.708 RESID 298 (N): C 173.850 173.850 174.724 -0.874 RESID 298 (N): CA 53.600 53.600 53.483 0.116 RESID 298 (N): CB 37.000 37.000 40.591 -3.591 RESID 298 (N): H 8.640 8.640 8.254 0.386 RESID 299 (L): N 114.360 114.360 122.921 -8.561 RESID 299 (L): HA 4.500 4.500 4.624 -0.124 RESID 299 (L): C 174.750 174.750 175.642 -0.892 RESID 299 (L): CA 55.010 55.010 53.218 1.792 RESID 299 (L): CB 42.820 42.820 40.624 2.196 RESID 299 (L): H 8.210 8.210 7.918 0.292 RESID 300 (K): N 119.660 119.660 122.938 -3.278 RESID 300 (K): HA 3.900 3.900 4.127 -0.227 RESID 300 (K): C 175.130 175.130 176.347 -1.217 RESID 300 (K): CA 56.630 56.630 56.571 0.059 RESID 300 (K): CB 35.060 35.060 33.393 1.667 RESID 300 (K): H 6.830 6.830 7.665 -0.835 RESID 301 (K): N 124.550 124.550 124.842 -0.292 RESID 301 (K): HA 3.760 3.760 4.176 -0.416 RESID 301 (K): C 175.590 175.590 176.824 -1.234 RESID 301 (K): CA 56.900 56.900 57.545 -0.645 RESID 301 (K): CB 32.990 32.990 31.427 1.563 RESID 301 (K): H 8.060 8.060 8.587 -0.527 RESID 302 (M): N 122.790 122.790 119.812 2.978 RESID 302 (M): HA 4.720 4.720 4.523 0.197 RESID 302 (M): C 176.510 176.510 176.466 0.044 RESID 302 (M): CA 53.860 53.860 55.739 -1.879 RESID 302 (M): CB 32.590 32.590 33.014 -0.424 RESID 302 (M): H 7.970 7.970 8.217 -0.247 RESID 303 (D): N 124.630 124.630 122.314 2.316 RESID 303 (D): HA 5.030 5.030 4.701 0.329 RESID 303 (D): CA 52.810 52.810 53.523 -0.713 RESID 303 (D): CB 41.950 41.950 42.407 -0.457 RESID 303 (D): H 8.080 8.080 7.618 0.462 RESID 304 (V): N 125.910 125.910 126.349 -0.439 RESID 304 (V): HA 3.690 3.690 3.875 -0.185 RESID 304 (V): C 176.820 176.820 176.452 0.368 RESID 304 (V): CA 64.750 64.750 63.152 1.598 RESID 304 (V): CB 31.120 31.120 30.601 0.519 RESID 304 (V): H 8.760 8.760 8.668 0.092 RESID 305 (G): N 115.560 115.560 114.736 0.824 RESID 305 (G): C 174.160 174.160 173.987 0.173 RESID 305 (G): CA 45.740 45.740 44.939 0.801 RESID 305 (G): H 8.830 8.830 8.095 0.735 RESID 306 (G): N 109.040 109.040 107.887 1.153 RESID 306 (G): C 173.030 173.030 172.870 0.160 RESID 306 (G): CA 45.040 45.040 44.844 0.196 RESID 306 (G): H 7.690 7.690 7.823 -0.133 RESID 307 (L): N 124.610 124.610 119.953 4.657 RESID 307 (L): HA 4.580 4.580 4.717 -0.137 RESID 307 (L): CA 53.470 53.470 53.259 0.211 RESID 307 (L): CB 42.060 42.060 45.294 -3.234 RESID 307 (L): H 8.410 8.410 8.375 0.035 RESID 308 (S): N 115.270 115.270 113.067 2.203 RESID 308 (S): HA 4.490 4.490 4.626 -0.136 RESID 308 (S): CA 57.250 57.250 57.891 -0.641 RESID 308 (S): CB 68.290 68.290 66.024 2.266 RESID 308 (S): H 7.080 7.080 8.317 -1.237 RESID 309 (D): N 121.280 121.280 122.006 -0.726 RESID 309 (D): HA 5.880 5.880 5.336 0.544 RESID 309 (D): CA 52.000 52.000 51.748 0.252 RESID 309 (D): CB 42.350 42.350 42.696 -0.346 RESID 309 (D): H 9.270 9.270 9.106 0.164 RESID 310 (P): HA 5.680 5.680 4.506 1.174 RESID 310 (P): C 179.050 179.050 175.820 3.230 RESID 310 (P): CA 62.970 62.970 62.669 0.301 RESID 310 (P): CB 32.940 32.940 32.528 0.412 RESID 311 (Y): N 122.860 122.860 123.544 -0.684 RESID 311 (Y): HA 4.740 4.740 4.758 -0.018 RESID 311 (Y): C 170.780 170.780 173.196 -2.416 RESID 311 (Y): CA 55.640 55.640 58.271 -2.631 RESID 311 (Y): CB 41.950 41.950 41.510 0.440 RESID 311 (Y): H 9.130 9.130 8.352 0.778 RESID 312 (V): N 120.460 120.460 121.352 -0.892 RESID 312 (V): HA 4.840 4.840 5.095 -0.255 RESID 312 (V): C 174.430 174.430 173.481 0.949 RESID 312 (V): CA 60.110 60.110 58.832 1.278 RESID 312 (V): CB 33.430 33.430 36.353 -2.923 RESID 312 (V): H 8.570 8.570 7.847 0.723 RESID 313 (K): N 125.500 125.500 116.409 9.091 RESID 313 (K): HA 4.840 4.840 4.634 0.206 RESID 313 (K): C 174.300 174.300 174.075 0.225 RESID 313 (K): CA 54.680 54.680 55.046 -0.366 RESID 313 (K): CB 36.140 36.140 36.145 -0.005 RESID 313 (K): H 9.050 9.050 8.600 0.450 RESID 314 (I): N 123.760 123.760 121.612 2.148 RESID 314 (I): HA 4.780 4.780 4.176 0.604 RESID 314 (I): C 174.700 174.700 173.992 0.708 RESID 314 (I): CA 60.050 60.050 59.737 0.313 RESID 314 (I): CB 41.800 41.800 41.004 0.796 RESID 314 (I): H 8.770 8.770 8.588 0.182 RESID 315 (H): N 122.820 122.820 124.401 -1.581 RESID 315 (H): HA 5.340 5.340 4.921 0.419 RESID 315 (H): C 173.540 173.540 174.114 -0.574 RESID 315 (H): CA 54.590 54.590 54.459 0.132 RESID 315 (H): CB 34.280 34.280 32.562 1.718 RESID 315 (H): H 9.070 9.070 8.631 0.439 RESID 316 (L): N 124.780 124.780 120.153 4.627 RESID 316 (L): HA 4.760 4.760 4.996 -0.236 RESID 316 (L): C 174.720 174.720 175.212 -0.492 RESID 316 (L): CA 53.480 53.480 53.694 -0.214 RESID 316 (L): CB 44.010 44.010 43.599 0.411 RESID 316 (L): H 8.350 8.350 8.479 -0.129 RESID 317 (M): N 125.550 125.550 120.758 4.792 RESID 317 (M): HA 5.360 5.360 5.076 0.284 RESID 317 (M): C 174.720 174.720 175.858 -1.138 RESID 317 (M): CA 53.490 53.490 53.127 0.363 RESID 317 (M): CB 35.800 35.800 31.400 4.400 RESID 317 (M): H 9.240 9.240 8.974 0.266 RESID 318 (Q): N 118.130 118.130 125.392 -7.262 RESID 318 (Q): HA 4.350 4.350 4.417 -0.067 RESID 318 (Q): C 175.850 175.850 176.129 -0.279 RESID 318 (Q): CA 56.330 56.330 56.024 0.306 RESID 318 (Q): CB 32.240 32.240 28.988 3.252 RESID 318 (Q): H 8.510 8.510 8.411 0.099 RESID 319 (N): N 127.590 127.590 125.882 1.708 RESID 319 (N): HA 4.250 4.250 4.378 -0.128 RESID 319 (N): C 174.650 174.650 175.169 -0.519 RESID 319 (N): CA 54.180 54.180 53.509 0.671 RESID 319 (N): CB 37.640 37.640 37.793 -0.153 RESID 319 (N): H 9.430 9.430 9.231 0.199 RESID 320 (G): N 104.030 104.030 102.969 1.061 RESID 320 (G): C 173.160 173.160 173.735 -0.575 RESID 320 (G): CA 45.480 45.480 45.217 0.263 RESID 320 (G): H 8.950 8.950 8.017 0.933 RESID 321 (K): N 120.220 120.220 121.094 -0.874 RESID 321 (K): HA 4.400 4.400 4.607 -0.207 RESID 321 (K): C 175.370 175.370 175.568 -0.198 RESID 321 (K): CA 54.340 54.340 54.489 -0.149 RESID 321 (K): CB 34.230 34.230 34.478 -0.248 RESID 321 (K): H 7.650 7.650 7.633 0.017 RESID 322 (R): N 123.540 123.540 124.320 -0.780 RESID 322 (R): HA 4.410 4.410 4.361 0.049 RESID 322 (R): C 175.650 175.650 176.179 -0.529 RESID 322 (R): CA 56.620 56.620 56.286 0.334 RESID 322 (R): CB 29.960 29.960 28.821 1.139 RESID 322 (R): H 8.700 8.700 8.632 0.068 RESID 323 (L): N 127.220 127.220 125.024 2.196 RESID 323 (L): HA 4.350 4.350 4.227 0.123 RESID 323 (L): C 177.380 177.380 176.959 0.421 RESID 323 (L): CA 56.230 56.230 56.739 -0.509 RESID 323 (L): CB 42.950 42.950 43.085 -0.135 RESID 323 (L): H 9.270 9.270 8.294 0.976 RESID 324 (K): N 115.210 115.210 115.323 -0.113 RESID 324 (K): HA 4.670 4.670 4.647 0.023 RESID 324 (K): C 174.480 174.480 174.134 0.346 RESID 324 (K): CA 54.460 54.460 55.136 -0.676 RESID 324 (K): CB 37.580 37.580 36.563 1.017 RESID 324 (K): H 7.410 7.410 7.565 -0.155 RESID 325 (K): N 122.420 122.420 119.275 3.145 RESID 325 (K): HA 5.320 5.320 4.903 0.417 RESID 325 (K): C 174.700 174.700 175.579 -0.879 RESID 325 (K): CA 54.970 54.970 55.036 -0.066 RESID 325 (K): CB 35.730 35.730 35.077 0.653 RESID 325 (K): H 8.470 8.470 8.319 0.151 RESID 326 (K): N 122.740 122.740 123.578 -0.838 RESID 326 (K): HA 4.630 4.630 4.656 -0.026 RESID 326 (K): C 174.330 174.330 174.708 -0.378 RESID 326 (K): CA 53.560 53.560 55.845 -2.285 RESID 326 (K): CB 37.960 37.960 35.754 2.207 RESID 326 (K): H 8.850 8.850 9.183 -0.333 RESID 327 (K): N 118.070 118.070 125.264 -7.194 RESID 327 (K): HA 5.380 5.380 4.463 0.917 RESID 327 (K): C 174.810 174.810 175.725 -0.915 RESID 327 (K): CA 55.120 55.120 55.759 -0.639 RESID 327 (K): CB 36.900 36.900 33.773 3.127 RESID 327 (K): H 8.310 8.310 8.542 -0.232 RESID 328 (T): N 110.590 110.590 115.413 -4.823 RESID 328 (T): HA 4.850 4.850 4.675 0.175 RESID 328 (T): C 175.550 175.550 173.395 2.155 RESID 328 (T): CA 60.950 60.950 60.156 0.794 RESID 328 (T): CB 73.290 73.290 71.010 2.280 RESID 328 (T): H 8.650 8.650 7.878 0.772 RESID 329 (T): N 109.520 109.520 121.216 -11.696 RESID 329 (T): HA 4.120 4.120 4.424 -0.304 RESID 329 (T): C 173.570 173.570 173.161 0.409 RESID 329 (T): CA 62.710 62.710 62.001 0.709 RESID 329 (T): CB 70.920 70.920 69.685 1.235 RESID 329 (T): H 9.420 9.420 8.035 1.385 RESID 330 (I): N 119.070 119.070 123.379 -4.309 RESID 330 (I): HA 4.230 4.230 4.119 0.111 RESID 330 (I): C 177.050 177.050 174.993 2.057 RESID 330 (I): CA 61.060 61.060 58.882 2.178 RESID 330 (I): CB 40.200 40.200 40.478 -0.278 RESID 330 (I): H 8.060 8.060 8.312 -0.252 RESID 331 (K): N 127.440 127.440 123.838 3.602 RESID 331 (K): HA 4.620 4.620 4.548 0.072 RESID 331 (K): C 174.080 174.080 176.356 -2.276 RESID 331 (K): CA 52.170 52.170 55.212 -3.042 RESID 331 (K): CB 31.610 31.610 32.894 -1.284 RESID 331 (K): H 7.970 7.970 8.820 -0.850 RESID 332 (K): N 118.220 118.220 120.166 -1.946 RESID 332 (K): HA 4.630 4.630 4.324 0.306 RESID 332 (K): C 177.270 177.270 177.298 -0.028 RESID 332 (K): CA 55.310 55.310 56.067 -0.757 RESID 332 (K): CB 33.550 33.550 33.123 0.427 RESID 332 (K): H 8.000 8.000 8.402 -0.402 RESID 333 (N): N 122.920 122.920 119.508 3.412 RESID 333 (N): HA 4.250 4.250 4.477 -0.227 RESID 333 (N): C 173.470 173.470 173.954 -0.484 RESID 333 (N): CA 54.030 54.030 54.406 -0.376 RESID 333 (N): CB 37.910 37.910 37.322 0.588 RESID 333 (N): H 9.710 9.710 9.491 0.219 RESID 334 (T): N 112.090 112.090 112.974 -0.884 RESID 334 (T): HA 4.600 4.600 4.566 0.034 RESID 334 (T): C 170.000 170.000 173.733 -3.733 RESID 334 (T): CA 60.580 60.580 60.623 -0.043 RESID 334 (T): CB 68.600 68.600 71.141 -2.541 RESID 334 (T): H 8.630 8.630 7.853 0.777 RESID 335 (L): N 121.880 121.880 121.611 0.269 RESID 335 (L): HA 4.500 4.500 4.598 -0.098 RESID 335 (L): C 173.970 173.970 176.405 -2.435 RESID 335 (L): CA 52.790 52.790 56.331 -3.541 RESID 335 (L): CB 40.560 40.560 42.502 -1.942 RESID 335 (L): H 8.530 8.530 8.581 -0.051 RESID 336 (N): N 115.420 115.420 116.754 -1.334 RESID 336 (N): HA 5.500 5.500 5.449 0.051 RESID 336 (N): CA 51.190 51.190 49.962 1.228 RESID 336 (N): CB 41.620 41.620 38.903 2.717 RESID 336 (N): H 8.540 8.540 8.032 0.508 RESID 337 (P): HA 4.170 4.170 4.424 -0.254 RESID 337 (P): C 173.480 173.480 175.355 -1.875 RESID 337 (P): CA 62.710 62.710 63.450 -0.740 RESID 337 (P): CB 32.610 32.610 30.712 1.898 RESID 338 (Y): N 120.550 120.550 126.311 -5.761 RESID 338 (Y): HA 4.470 4.470 4.872 -0.402 RESID 338 (Y): C 174.390 174.390 173.533 0.857 RESID 338 (Y): CA 57.740 57.740 56.549 1.191 RESID 338 (Y): CB 40.530 40.530 41.578 -1.048 RESID 338 (Y): H 8.060 8.060 8.067 -0.007 RESID 339 (Y): N 122.140 122.140 127.922 -5.782 RESID 339 (Y): HA 4.400 4.400 3.929 0.471 RESID 339 (Y): C 175.190 175.190 173.875 1.315 RESID 339 (Y): CA 59.040 59.040 58.612 0.428 RESID 339 (Y): CB 40.290 40.290 41.724 -1.434 RESID 339 (Y): H 8.080 8.080 7.874 0.206 RESID 340 (N): N 120.260 120.260 119.649 0.611 RESID 340 (N): HA 4.080 4.080 4.681 -0.601 RESID 340 (N): C 173.510 173.510 173.892 -0.382 RESID 340 (N): CA 53.960 53.960 54.056 -0.096 RESID 340 (N): CB 37.450 37.450 38.068 -0.618 RESID 340 (N): H 8.130 8.130 8.078 0.052 RESID 341 (E): N 117.370 117.370 122.881 -5.511 RESID 341 (E): HA 4.300 4.300 4.667 -0.367 RESID 341 (E): C 173.000 173.000 174.575 -1.575 RESID 341 (E): CA 55.470 55.470 54.703 0.767 RESID 341 (E): CB 33.320 33.320 34.051 -0.731 RESID 341 (E): H 7.530 7.530 8.183 -0.653 RESID 342 (S): N 117.330 117.330 116.286 1.044 RESID 342 (S): HA 4.740 4.740 5.005 -0.265 RESID 342 (S): C 172.930 172.930 173.651 -0.721 RESID 342 (S): CA 56.810 56.810 57.453 -0.643 RESID 342 (S): CB 64.720 64.720 63.795 0.925 RESID 342 (S): H 8.010 8.010 8.461 -0.451 RESID 343 (F): N 123.520 123.520 126.459 -2.939 RESID 343 (F): HA 4.480 4.480 4.662 -0.182 RESID 343 (F): C 173.480 173.480 174.882 -1.402 RESID 343 (F): CA 57.280 57.280 57.412 -0.132 RESID 343 (F): CB 43.130 43.130 39.464 3.666 RESID 343 (F): H 8.780 8.780 9.250 -0.470 RESID 344 (S): N 116.700 116.700 120.374 -3.674 RESID 344 (S): HA 5.480 5.480 5.469 0.011 RESID 344 (S): C 172.170 172.170 173.188 -1.018 RESID 344 (S): CA 57.210 57.210 58.021 -0.811 RESID 344 (S): CB 66.140 66.140 64.598 1.542 RESID 344 (S): H 8.430 8.430 8.887 -0.457 RESID 345 (F): N 119.990 119.990 124.751 -4.761 RESID 345 (F): HA 4.800 4.800 4.840 -0.040 RESID 345 (F): C 173.440 173.440 173.268 0.172 RESID 345 (F): CA 56.080 56.080 56.018 0.062 RESID 345 (F): CB 43.520 43.520 42.260 1.260 RESID 345 (F): H 9.440 9.440 9.112 0.328 RESID 346 (E): N 124.120 124.120 128.670 -4.550 RESID 346 (E): HA 4.890 4.890 4.262 0.628 RESID 346 (E): C 175.510 175.510 174.470 1.040 RESID 346 (E): CA 55.880 55.880 55.508 0.372 RESID 346 (E): CB 29.220 29.220 28.677 0.543 RESID 346 (E): H 9.000 9.000 8.706 0.294 RESID 347 (V): N 125.140 125.140 117.913 7.227 RESID 347 (V): HA 4.390 4.390 4.407 -0.017 RESID 347 (V): CA 59.350 59.350 58.311 1.039 RESID 347 (V): CB 35.710 35.710 33.650 2.060 RESID 347 (V): H 8.470 8.470 7.581 0.889 RESID 348 (P): HA 4.550 4.550 4.708 -0.158 RESID 348 (P): C 177.330 177.330 178.124 -0.794 RESID 348 (P): CA 62.850 62.850 63.266 -0.416 RESID 348 (P): CB 32.870 32.870 31.860 1.010 RESID 349 (F): N 125.590 125.590 120.675 4.915 RESID 349 (F): HA 4.610 4.610 3.897 0.713 RESID 349 (F): C 177.630 177.630 176.487 1.143 RESID 349 (F): CA 61.050 61.050 60.421 0.629 RESID 349 (F): CB 38.960 38.960 37.989 0.971 RESID 349 (F): H 9.250 9.250 8.721 0.529 RESID 350 (E): N 116.260 116.260 117.419 -1.159 RESID 350 (E): HA 3.870 3.870 3.890 -0.020 RESID 350 (E): C 176.960 176.960 176.930 0.030 RESID 350 (E): CA 58.870 58.870 57.612 1.258 RESID 350 (E): CB 28.590 28.590 27.998 0.592 RESID 350 (E): H 9.120 9.120 7.811 1.309 RESID 351 (Q): N 116.390 116.390 117.717 -1.327 RESID 351 (Q): HA 4.300 4.300 4.294 0.006 RESID 351 (Q): C 177.670 177.670 177.052 0.618 RESID 351 (Q): CA 55.020 55.020 55.804 -0.784 RESID 351 (Q): CB 30.360 30.360 29.429 0.931 RESID 351 (Q): H 8.080 8.080 7.871 0.209 RESID 352 (I): N 120.350 120.350 121.181 -0.831 RESID 352 (I): HA 3.900 3.900 3.796 0.104 RESID 352 (I): C 174.820 174.820 176.885 -2.065 RESID 352 (I): CA 60.850 60.850 64.825 -3.975 RESID 352 (I): CB 38.610 38.610 38.034 0.576 RESID 352 (I): H 7.110 7.110 7.190 -0.080 RESID 353 (Q): N 116.230 116.230 113.935 2.295 RESID 353 (Q): HA 4.290 4.290 4.482 -0.192 RESID 353 (Q): C 176.520 176.520 175.662 0.858 RESID 353 (Q): CA 57.040 57.040 56.709 0.331 RESID 353 (Q): CB 27.700 27.700 28.078 -0.378 RESID 353 (Q): H 8.110 8.110 8.616 -0.506 RESID 354 (K): N 114.900 114.900 117.804 -2.904 RESID 354 (K): HA 4.010 4.010 4.361 -0.351 RESID 354 (K): C 175.920 175.920 175.392 0.528 RESID 354 (K): CA 55.090 55.090 55.951 -0.861 RESID 354 (K): CB 33.610 33.610 33.885 -0.275 RESID 354 (K): H 7.750 7.750 7.872 -0.122 RESID 355 (V): N 112.960 112.960 113.289 -0.329 RESID 355 (V): HA 4.810 4.810 4.464 0.346 RESID 355 (V): C 174.780 174.780 173.844 0.936 RESID 355 (V): CA 60.450 60.450 59.548 0.902 RESID 355 (V): CB 34.320 34.320 34.843 -0.523 RESID 355 (V): H 6.900 6.900 7.287 -0.387 RESID 356 (Q): N 118.230 118.230 121.823 -3.593 RESID 356 (Q): HA 4.370 4.370 4.755 -0.385 RESID 356 (Q): C 174.390 174.390 174.298 0.092 RESID 356 (Q): CA 54.410 54.410 55.050 -0.640 RESID 356 (Q): CB 30.820 30.820 30.973 -0.153 RESID 356 (Q): H 8.560 8.560 8.391 0.169 RESID 357 (V): N 122.080 122.080 127.253 -5.173 RESID 357 (V): HA 4.580 4.580 4.468 0.112 RESID 357 (V): C 173.860 173.860 173.723 0.137 RESID 357 (V): CA 61.190 61.190 61.293 -0.103 RESID 357 (V): CB 31.950 31.950 33.391 -1.441 RESID 357 (V): H 8.300 8.300 9.084 -0.784 RESID 358 (V): N 127.800 127.800 127.984 -0.184 RESID 358 (V): HA 4.270 4.270 4.950 -0.680 RESID 358 (V): C 174.840 174.840 174.374 0.466 RESID 358 (V): CA 61.240 61.240 59.487 1.753 RESID 358 (V): CB 33.020 33.020 35.020 -2.000 RESID 358 (V): H 9.010 9.010 9.155 -0.145 RESID 359 (V): N 129.800 129.800 130.206 -0.406 RESID 359 (V): HA 4.490 4.490 4.023 0.467 RESID 359 (V): C 173.580 173.580 175.580 -2.000 RESID 359 (V): CA 61.480 61.480 62.218 -0.738 RESID 359 (V): CB 33.530 33.530 31.550 1.980 RESID 359 (V): H 9.120 9.120 8.970 0.150 RESID 360 (T): N 122.290 122.290 124.739 -2.449 RESID 360 (T): HA 4.770 4.770 4.616 0.154 RESID 360 (T): C 173.010 173.010 173.299 -0.289 RESID 360 (T): CA 61.360 61.360 61.730 -0.370 RESID 360 (T): CB 70.860 70.860 69.163 1.697 RESID 360 (T): H 8.750 8.750 8.986 -0.236 RESID 361 (V): N 125.180 125.180 128.124 -2.944 RESID 361 (V): HA 4.670 4.670 4.010 0.660 RESID 361 (V): C 174.220 174.220 173.943 0.277 RESID 361 (V): CA 61.000 61.000 62.324 -1.324 RESID 361 (V): CB 31.960 31.960 32.625 -0.665 RESID 361 (V): H 8.580 8.580 8.100 0.480 RESID 362 (L): N 127.950 127.950 125.494 2.456 RESID 362 (L): HA 4.750 4.750 4.716 0.034 RESID 362 (L): C 173.470 173.470 173.985 -0.515 RESID 362 (L): CA 55.470 55.470 53.242 2.228 RESID 362 (L): CB 44.440 44.440 47.350 -2.910 RESID 362 (L): H 8.860 8.860 8.569 0.291 RESID 363 (D): N 116.580 116.580 118.716 -2.136 RESID 363 (D): HA 4.810 4.810 5.273 -0.463 RESID 363 (D): C 175.870 175.870 174.348 1.522 RESID 363 (D): CA 52.020 52.020 52.398 -0.378 RESID 363 (D): CB 44.160 44.160 44.286 -0.126 RESID 363 (D): H 8.380 8.380 8.247 0.133 RESID 364 (Y): N 127.590 127.590 121.139 6.451 RESID 364 (Y): HA 4.310 4.310 4.662 -0.352 RESID 364 (Y): C 175.260 175.260 175.133 0.127 RESID 364 (Y): CA 59.750 59.750 55.853 3.897 RESID 364 (Y): CB 39.300 39.300 38.453 0.847 RESID 364 (Y): H 9.380 9.380 8.316 1.064 RESID 365 (D): N 131.500 131.500 124.457 7.043 RESID 365 (D): HA 4.590 4.590 4.327 0.263 RESID 365 (D): C 172.480 172.480 176.340 -3.860 RESID 365 (D): CA 52.630 52.630 55.661 -3.031 RESID 365 (D): CB 41.910 41.910 40.954 0.956 RESID 365 (D): H 7.800 7.800 8.442 -0.642 RESID 366 (K): N 120.720 120.720 124.080 -3.360 RESID 366 (K): HA 3.840 3.840 4.007 -0.167 RESID 366 (K): C 176.440 176.440 175.813 0.627 RESID 366 (K): CA 58.400 58.400 57.240 1.160 RESID 366 (K): CB 33.030 33.030 30.782 2.248 RESID 366 (K): H 8.030 8.030 8.407 -0.377 RESID 367 (I): N 117.460 117.460 113.358 4.102 RESID 367 (I): HA 4.080 4.080 3.763 0.317 RESID 367 (I): C 176.200 176.200 175.977 0.223 RESID 367 (I): CA 60.910 60.910 62.436 -1.526 RESID 367 (I): CB 38.440 38.440 35.973 2.467 RESID 367 (I): H 7.790 7.790 8.556 -0.766 RESID 368 (G): N 113.730 113.730 109.027 4.703 RESID 368 (G): C 173.460 173.460 173.155 0.305 RESID 368 (G): CA 44.190 44.190 45.177 -0.987 RESID 368 (G): H 8.160 8.160 7.419 0.741 RESID 369 (K): N 119.980 119.980 121.987 -2.007 RESID 369 (K): HA 4.260 4.260 4.595 -0.335 RESID 369 (K): C 175.270 175.270 174.625 0.645 RESID 369 (K): CA 56.030 56.030 55.673 0.357 RESID 369 (K): CB 33.090 33.090 34.435 -1.345 RESID 369 (K): H 8.020 8.020 8.265 -0.245 RESID 370 (N): N 124.530 124.530 124.051 0.479 RESID 370 (N): HA 5.040 5.040 5.021 0.019 RESID 370 (N): CA 52.230 52.230 51.794 0.436 RESID 370 (N): CB 38.490 38.490 42.113 -3.623 RESID 370 (N): H 8.730 8.730 8.413 0.317 RESID 371 (D): N 123.520 123.520 119.272 4.248 RESID 371 (D): HA 4.590 4.590 4.651 -0.061 RESID 371 (D): CA 53.980 53.980 53.453 0.527 RESID 371 (D): CB 42.940 42.940 43.445 -0.505 RESID 371 (D): H 8.550 8.550 8.319 0.231 RESID 372 (A): N 124.120 124.120 121.927 2.193 RESID 372 (A): HA 4.210 4.210 4.064 0.146 RESID 372 (A): C 177.140 177.140 176.774 0.366 RESID 372 (A): CA 52.910 52.910 52.955 -0.045 RESID 372 (A): CB 17.740 17.740 17.625 0.115 RESID 372 (A): H 8.870 8.870 8.602 0.268 RESID 373 (I): N 123.110 123.110 116.151 6.959 RESID 373 (I): HA 3.850 3.850 4.444 -0.594 RESID 373 (I): C 176.450 176.450 176.044 0.406 RESID 373 (I): CA 64.670 64.670 58.841 5.829 RESID 373 (I): CB 38.900 38.900 39.329 -0.429 RESID 373 (I): H 9.490 9.490 7.450 2.040 RESID 374 (G): N 99.210 99.210 107.590 -8.380 RESID 374 (G): C 170.160 170.160 172.743 -2.583 RESID 374 (G): CA 46.130 46.130 44.638 1.492 RESID 374 (G): H 7.310 7.310 8.444 -1.134 RESID 375 (K): N 119.580 119.580 121.327 -1.747 RESID 375 (K): HA 5.520 5.520 4.996 0.524 RESID 375 (K): C 173.600 173.600 174.406 -0.806 RESID 375 (K): CA 55.130 55.130 55.656 -0.526 RESID 375 (K): CB 39.040 39.040 37.545 1.495 RESID 375 (K): H 9.600 9.600 9.033 0.567 RESID 376 (V): N 116.620 116.620 119.833 -3.213 RESID 376 (V): HA 4.670 4.670 4.311 0.359 RESID 376 (V): C 172.040 172.040 173.091 -1.051 RESID 376 (V): CA 60.670 60.670 59.989 0.681 RESID 376 (V): CB 35.220 35.220 35.694 -0.474 RESID 376 (V): H 8.910 8.910 7.962 0.948 RESID 377 (F): N 120.920 120.920 120.823 0.097 RESID 377 (F): HA 5.690 5.690 5.566 0.124 RESID 377 (F): CA 55.460 55.460 54.821 0.639 RESID 377 (F): CB 44.420 44.420 40.683 3.737 RESID 377 (F): H 8.560 8.560 7.707 0.853 RESID 378 (V): N 108.500 108.500 115.370 -6.870 RESID 378 (V): HA 4.150 4.150 4.573 -0.423 RESID 378 (V): CA 58.140 58.140 59.261 -1.121 RESID 378 (V): CB 33.750 33.750 34.648 -0.898 RESID 378 (V): H 8.320 8.320 8.768 -0.448 RESID 379 (G): CA 41.340 41.340 44.308 -2.968 RESID 380 (Y): HA 4.010 4.010 4.195 -0.185 RESID 380 (Y): CA 59.880 59.880 61.151 -1.272 RESID 380 (Y): CB 37.860 37.860 39.143 -1.283 RESID 381 (N): HA 4.250 4.250 4.402 -0.152 RESID 381 (N): CA 54.170 54.170 52.678 1.492 RESID 381 (N): CB 37.810 37.810 36.368 1.442 RESID 382 (S): HA 4.140 4.140 4.785 -0.645 RESID 382 (S): C 172.760 172.760 174.190 -1.430 RESID 382 (S): CA 58.610 58.610 56.753 1.857 RESID 382 (S): CB 64.620 64.620 65.546 -0.926 RESID 383 (T): N 106.230 106.230 117.267 -11.037 RESID 383 (T): HA 4.730 4.730 4.406 0.324 RESID 383 (T): C 176.030 176.030 175.648 0.382 RESID 383 (T): CA 60.120 60.120 62.477 -2.357 RESID 383 (T): CB 72.950 72.950 69.626 3.324 RESID 383 (T): H 7.710 7.710 8.169 -0.459 RESID 384 (G): N 108.400 108.400 107.237 1.163 RESID 384 (G): C 175.920 175.920 173.360 2.560 RESID 384 (G): CA 47.150 47.150 45.414 1.736 RESID 384 (G): H 8.840 8.840 8.637 0.203 RESID 385 (A): N 129.610 129.610 121.590 8.020 RESID 385 (A): HA 4.110 4.110 4.555 -0.445 RESID 385 (A): C 179.670 179.670 178.899 0.771 RESID 385 (A): CA 54.310 54.310 53.002 1.308 RESID 385 (A): CB 18.100 18.100 19.856 -1.756 RESID 385 (A): H 9.310 9.310 7.696 1.614 RESID 386 (E): N 121.720 121.720 121.023 0.697 RESID 386 (E): HA 4.110 4.110 4.432 -0.322 RESID 386 (E): C 175.960 175.960 179.116 -3.156 RESID 386 (E): CA 62.450 62.450 59.154 3.296 RESID 386 (E): CB 29.830 29.830 29.192 0.638 RESID 386 (E): H 8.140 8.140 8.202 -0.062 RESID 387 (L): N 122.820 122.820 121.555 1.265 RESID 387 (L): HA 4.140 4.140 4.189 -0.049 RESID 387 (L): C 179.580 179.580 178.430 1.150 RESID 387 (L): CA 56.900 56.900 57.848 -0.948 RESID 387 (L): CB 40.270 40.270 41.767 -1.497 RESID 387 (L): H 6.570 6.570 7.854 -1.284 RESID 388 (R): N 119.950 119.950 118.221 1.729 RESID 388 (R): HA 4.090 4.090 4.019 0.071 RESID 388 (R): C 177.240 177.240 177.555 -0.315 RESID 388 (R): CA 59.220 59.220 59.011 0.209 RESID 388 (R): CB 29.990 29.990 29.936 0.054 RESID 388 (R): H 8.120 8.120 8.022 0.098 RESID 389 (H): N 118.040 118.040 117.669 0.371 RESID 389 (H): HA 4.560 4.560 4.929 -0.369 RESID 389 (H): CA 57.520 57.520 56.515 1.005 RESID 389 (H): CB 32.980 32.980 30.984 1.996 RESID 389 (H): H 7.510 7.510 7.901 -0.391 RESID 390 (W): N 118.700 118.700 122.849 -4.149 RESID 390 (W): HA 4.010 4.010 4.434 -0.424 RESID 390 (W): C 176.900 176.900 178.134 -1.234 RESID 390 (W): CA 60.240 60.240 60.860 -0.620 RESID 390 (W): CB 30.800 30.800 29.843 0.957 RESID 390 (W): H 7.650 7.650 8.760 -1.110 RESID 391 (S): N 113.110 113.110 112.912 0.198 RESID 391 (S): HA 4.010 4.010 4.543 -0.533 RESID 391 (S): C 177.460 177.460 173.656 3.804 RESID 391 (S): CA 61.970 61.970 59.340 2.630 RESID 391 (S): CB 62.490 62.490 61.982 0.508 RESID 391 (S): H 9.060 9.060 8.279 0.781 RESID 392 (D): N 123.980 123.980 120.425 3.555 RESID 392 (D): HA 4.380 4.380 4.704 -0.324 RESID 392 (D): C 178.830 178.830 176.493 2.337 RESID 392 (D): CA 57.570 57.570 55.511 2.059 RESID 392 (D): CB 40.040 40.040 41.835 -1.795 RESID 392 (D): H 8.870 8.870 8.218 0.652 RESID 393 (M): N 121.910 121.910 118.761 3.149 RESID 393 (M): HA 3.970 3.970 4.544 -0.574 RESID 393 (M): C 179.000 179.000 177.728 1.272 RESID 393 (M): CA 59.350 59.350 56.602 2.748 RESID 393 (M): CB 32.590 32.590 34.099 -1.508 RESID 393 (M): H 7.960 7.960 8.353 -0.393 RESID 394 (L): N 118.500 118.500 114.849 3.651 RESID 394 (L): HA 3.890 3.890 4.781 -0.891 RESID 394 (L): C 178.170 178.170 176.793 1.377 RESID 394 (L): CA 56.880 56.880 54.120 2.760 RESID 394 (L): CB 41.730 41.730 40.681 1.049 RESID 394 (L): H 7.610 7.610 7.240 0.370 RESID 395 (A): N 118.600 118.600 119.914 -1.314 RESID 395 (A): HA 4.220 4.220 4.015 0.205 RESID 395 (A): C 176.770 176.770 176.673 0.097 RESID 395 (A): CA 52.850 52.850 53.403 -0.553 RESID 395 (A): CB 19.460 19.460 19.223 0.237 RESID 395 (A): H 7.850 7.850 8.155 -0.305 RESID 396 (N): N 115.840 115.840 115.371 0.469 RESID 396 (N): HA 5.100 5.100 4.819 0.281 RESID 396 (N): CA 51.110 51.110 53.219 -2.109 RESID 396 (N): CB 40.740 40.740 38.755 1.985 RESID 396 (N): H 7.150 7.150 7.722 -0.572 RESID 397 (P): HA 4.750 4.750 4.421 0.329 RESID 397 (P): C 177.390 177.390 176.849 0.541 RESID 397 (P): CA 63.910 63.910 63.279 0.631 RESID 397 (P): CB 32.250 32.250 32.171 0.079 RESID 398 (R): N 111.560 111.560 117.904 -6.344 RESID 398 (R): HA 3.530 3.530 4.773 -1.243 RESID 398 (R): C 174.880 174.880 175.622 -0.742 RESID 398 (R): CA 58.750 58.750 54.844 3.905 RESID 398 (R): CB 29.040 29.040 30.380 -1.340 RESID 398 (R): H 8.300 8.300 8.507 -0.207 RESID 399 (R): N 120.840 120.840 122.540 -1.700 RESID 399 (R): HA 4.800 4.800 4.544 0.256 RESID 399 (R): CA 53.050 53.050 52.617 0.433 RESID 399 (R): CB 31.420 31.420 29.390 2.030 RESID 399 (R): H 7.980 7.980 8.305 -0.325 RESID 400 (P): HA 4.810 4.810 4.534 0.276 RESID 400 (P): C 176.610 176.610 175.284 1.326 RESID 400 (P): CA 61.490 61.490 62.353 -0.863 RESID 400 (P): CB 43.560 43.560 31.233 12.327 RESID 401 (I): N 123.900 123.900 124.919 -1.019 RESID 401 (I): HA 4.530 4.530 4.164 0.366 RESID 401 (I): C 176.480 176.480 174.986 1.494 RESID 401 (I): CA 58.360 58.360 59.367 -1.007 RESID 401 (I): CB 39.250 39.250 37.162 2.088 RESID 401 (I): H 9.000 9.000 7.684 1.316 RESID 402 (A): N 137.830 137.830 131.388 6.442 RESID 402 (A): HA 4.920 4.920 4.810 0.110 RESID 402 (A): C 175.260 175.260 176.731 -1.471 RESID 402 (A): CA 51.090 51.090 51.356 -0.266 RESID 402 (A): CB 20.360 20.360 19.888 0.472 RESID 402 (A): H 9.560 9.560 8.615 0.945 RESID 403 (Q): N 119.730 119.730 124.223 -4.493 RESID 403 (Q): HA 4.020 4.020 4.682 -0.662 RESID 403 (Q): C 173.700 173.700 173.888 -0.188 RESID 403 (Q): CA 55.050 55.050 54.114 0.936 RESID 403 (Q): CB 32.660 32.660 31.602 1.058 RESID 403 (Q): H 7.620 7.620 8.797 -1.177 RESID 404 (W): N 123.420 123.420 119.773 3.647 RESID 404 (W): HA 4.510 4.510 5.454 -0.944 RESID 404 (W): C 176.280 176.280 175.375 0.905 RESID 404 (W): CA 57.880 57.880 55.254 2.626 RESID 404 (W): CB 30.110 30.110 31.774 -1.664 RESID 404 (W): H 8.310 8.310 7.710 0.600 RESID 405 (H): N 117.210 117.210 123.026 -5.816 RESID 405 (H): HA 4.810 4.810 4.947 -0.137 RESID 405 (H): C 173.490 173.490 174.655 -1.165 RESID 405 (H): CA 55.160 55.160 55.681 -0.521 RESID 405 (H): CB 33.410 33.410 33.654 -0.244 RESID 405 (H): H 9.470 9.470 8.283 1.187 RESID 406 (T): N 122.780 122.780 121.138 1.642 RESID 406 (T): HA 4.840 4.840 4.351 0.489 RESID 406 (T): C 174.350 174.350 174.062 0.288 RESID 406 (T): CA 62.650 62.650 63.517 -0.867 RESID 406 (T): CB 70.330 70.330 69.046 1.284 RESID 406 (T): H 9.430 9.430 8.078 1.352 RESID 407 (L): N 124.890 124.890 125.520 -0.630 RESID 407 (L): HA 3.910 3.910 4.519 -0.609 RESID 407 (L): C 175.480 175.480 176.479 -0.999 RESID 407 (L): CA 55.950 55.950 54.037 1.913 RESID 407 (L): CB 43.050 43.050 44.346 -1.296 RESID 407 (L): H 8.730 8.730 8.717 0.013 RESID 408 (Q): N 119.630 119.630 120.991 -1.361 RESID 408 (Q): HA 4.680 4.680 4.779 -0.099 RESID 408 (Q): C 175.100 175.100 175.306 -0.206 RESID 408 (Q): CA 53.830 53.830 53.733 0.097 RESID 408 (Q): CB 32.150 32.150 31.828 0.322 RESID 408 (Q): H 8.470 8.470 8.453 0.017 RESID 409 (V): N 119.820 119.820 115.487 4.333 RESID 409 (V): HA 3.850 3.850 4.412 -0.562 RESID 409 (V): C 178.020 178.020 177.823 0.197 RESID 409 (V): CA 63.130 63.130 62.397 0.733 RESID 409 (V): CB 32.500 32.500 32.380 0.120 RESID 409 (V): H 8.410 8.410 8.405 0.005 RESID 410 (E): N 127.170 127.170 121.743 5.427 RESID 410 (E): HA 3.490 3.490 3.967 -0.477 RESID 410 (E): C 176.850 176.850 178.559 -1.709 RESID 410 (E): CA 60.610 60.610 59.814 0.796 RESID 410 (E): CB 29.530 29.530 28.790 0.740 RESID 410 (E): H 8.940 8.940 8.885 0.055 RESID 411 (E): N 115.780 115.780 120.080 -4.300 RESID 411 (E): HA 3.950 3.950 3.980 -0.030 RESID 411 (E): C 179.050 179.050 178.909 0.141 RESID 411 (E): CA 59.920 59.920 59.555 0.365 RESID 411 (E): CB 28.940 28.940 28.887 0.053 RESID 411 (E): H 9.070 9.070 8.550 0.520 RESID 412 (E): N 118.520 118.520 118.286 0.234 RESID 412 (E): HA 4.050 4.050 4.183 -0.133 RESID 412 (E): C 178.870 178.870 179.178 -0.308 RESID 412 (E): CA 58.590 58.590 58.653 -0.063 RESID 412 (E): CB 29.190 29.190 29.313 -0.123 RESID 412 (E): H 7.080 7.080 7.740 -0.660 RESID 413 (V): N 121.110 121.110 119.963 1.147 RESID 413 (V): HA 3.680 3.680 3.866 -0.186 RESID 413 (V): C 177.970 177.970 177.711 0.259 RESID 413 (V): CA 66.140 66.140 65.644 0.496 RESID 413 (V): CB 31.620 31.620 31.605 0.016 RESID 413 (V): H 7.550 7.550 7.636 -0.086 RESID 414 (D): N 120.040 120.040 120.611 -0.571 RESID 414 (D): HA 4.020 4.020 4.314 -0.294 RESID 414 (D): C 178.910 178.910 177.337 1.573 RESID 414 (D): CA 57.620 57.620 57.532 0.088 RESID 414 (D): CB 38.690 38.690 40.901 -2.211 RESID 414 (D): H 8.660 8.660 8.748 -0.088 RESID 415 (A): N 121.010 121.010 118.137 2.873 RESID 415 (A): HA 4.020 4.020 4.578 -0.558 RESID 415 (A): C 179.930 179.930 177.530 2.400 RESID 415 (A): CA 54.820 54.820 52.072 2.748 RESID 415 (A): CB 17.910 17.910 19.175 -1.265 RESID 415 (A): H 7.270 7.270 7.442 -0.172 RESID 416 (M): N 116.980 116.980 117.701 -0.721 RESID 416 (M): HA 4.150 4.150 4.573 -0.423 RESID 416 (M): C 177.990 177.990 176.738 1.252 RESID 416 (M): CA 57.600 57.600 55.464 2.136 RESID 416 (M): CB 33.140 33.140 35.047 -1.907 RESID 416 (M): H 7.410 7.410 7.779 -0.369 RESID 417 (L): N 118.550 118.550 119.288 -0.738 RESID 417 (L): HA 3.540 3.540 4.417 -0.877 RESID 417 (L): C 176.810 176.810 176.291 0.519 RESID 417 (L): CA 55.670 55.670 57.097 -1.427 RESID 417 (L): CB 42.650 42.650 41.426 1.224 RESID 417 (L): H 7.560 7.560 8.053 -0.493 RESID 418 (A): N 119.940 119.940 122.522 -2.582 RESID 418 (A): HA 4.010 4.010 4.186 -0.176 RESID 418 (A): C 177.010 177.010 176.895 0.115 RESID 418 (A): CA 52.310 52.310 51.576 0.734 RESID 418 (A): CB 18.700 18.700 17.908 0.792 RESID 418 (A): H 7.080 7.080 7.849 -0.769 RESID 419 (V): N 118.810 118.810 121.894 -3.084 RESID 419 (V): HA 3.840 3.840 3.715 0.125 RESID 419 (V): C 175.760 175.760 175.531 0.229 RESID 419 (V): CA 62.930 62.930 63.486 -0.556 RESID 419 (V): CB 32.450 32.450 30.892 1.558 RESID 419 (V): H 7.560 7.560 7.990 -0.430 RESID 420 (K): N 126.620 126.620 123.075 3.545 RESID 420 (K): HA 4.260 4.260 4.233 0.027 RESID 420 (K): C 175.210 175.210 175.655 -0.445 RESID 420 (K): CA 56.050 56.050 56.286 -0.236 RESID 420 (K): CB 33.050 33.050 33.759 -0.709 RESID 420 (K): H 8.290 8.290 8.678 -0.388 N HA C CA CB H RESID 273 (L): 8.691 -0.581 -0.976 1.366 -0.054 0.423 RESID 274 (G): -2.574 ----- -0.642 -1.134 ----- -0.406 RESID 275 (D): -10.035 0.368 0.705 -1.349 2.107 0.136 RESID 276 (I): -4.614 0.804 -0.052 -1.232 0.387 1.645 RESID 277 (C): 2.376 -0.361 0.413 -0.067 -1.317 0.217 RESID 278 (F): -4.105 0.254 -1.150 0.097 2.475 -0.006 RESID 279 (S): -0.954 0.757 -1.107 -2.699 2.271 0.717 RESID 280 (L): -5.863 0.433 -0.682 -1.264 6.251 0.149 RESID 281 (R): -0.282 0.126 -0.071 -0.031 1.454 0.071 RESID 282 (Y): 6.448 0.742 0.523 0.071 -3.300 0.571 RESID 283 (V): 4.485 -0.158 ----- -0.291 0.621 -0.086 RESID 284 (P): ----- -0.606 1.263 0.811 0.938 ----- RESID 285 (T): -2.099 -0.468 0.632 1.515 -0.072 -0.033 RESID 286 (A): -2.797 -0.099 0.161 -0.790 -0.417 -0.883 RESID 287 (G): -0.096 ----- 1.224 2.147 ----- -0.686 RESID 288 (K): 0.991 0.040 -0.328 0.554 -0.431 -0.460 RESID 289 (L): 9.478 0.907 -1.777 -1.921 2.379 0.155 RESID 290 (T): 4.780 0.301 -0.104 -0.103 1.503 1.569 RESID 291 (V): 1.257 0.613 -0.833 -2.046 2.362 0.734 RESID 292 (V): -0.023 -0.461 2.344 0.236 -0.737 0.350 RESID 293 (I): -2.730 -0.469 -0.832 -2.594 -3.750 0.314 RESID 294 (L): 1.772 -0.305 -1.714 1.409 -1.113 -0.119 RESID 295 (E): -0.156 -0.174 -2.288 0.167 -0.340 -0.180 RESID 296 (A): 1.148 0.966 -0.914 -0.545 0.268 0.641 RESID 297 (K): -2.084 0.736 -0.990 -1.093 5.396 0.775 RESID 298 (N): -0.721 -0.708 -0.874 0.116 -3.591 0.386 RESID 299 (L): -8.561 -0.124 -0.892 1.792 2.196 0.292 RESID 300 (K): -3.278 -0.227 -1.217 0.059 1.667 -0.835 RESID 301 (K): -0.292 -0.416 -1.234 -0.645 1.563 -0.527 RESID 302 (M): 2.978 0.197 0.044 -1.879 -0.424 -0.247 RESID 303 (D): 2.316 0.329 ----- -0.713 -0.457 0.462 RESID 304 (V): -0.439 -0.185 0.368 1.598 0.519 0.092 RESID 305 (G): 0.824 ----- 0.173 0.801 ----- 0.735 RESID 306 (G): 1.153 ----- 0.160 0.196 ----- -0.133 RESID 307 (L): 4.657 -0.137 ----- 0.211 -3.234 0.035 RESID 308 (S): 2.203 -0.136 ----- -0.641 2.266 -1.237 RESID 309 (D): -0.726 0.544 ----- 0.252 -0.346 0.164 RESID 310 (P): ----- 1.174 3.230 0.301 0.412 ----- RESID 311 (Y): -0.684 -0.018 -2.416 -2.631 0.440 0.778 RESID 312 (V): -0.892 -0.255 0.949 1.278 -2.923 0.723 RESID 313 (K): 9.091 0.206 0.225 -0.366 -0.005 0.450 RESID 314 (I): 2.148 0.604 0.708 0.313 0.796 0.182 RESID 315 (H): -1.581 0.419 -0.574 0.132 1.718 0.439 RESID 316 (L): 4.627 -0.236 -0.492 -0.214 0.411 -0.129 RESID 317 (M): 4.792 0.284 -1.138 0.363 4.400 0.266 RESID 318 (Q): -7.262 -0.067 -0.279 0.306 3.252 0.099 RESID 319 (N): 1.708 -0.128 -0.519 0.671 -0.153 0.199 RESID 320 (G): 1.061 ----- -0.575 0.263 ----- 0.933 RESID 321 (K): -0.874 -0.207 -0.198 -0.149 -0.248 0.017 RESID 322 (R): -0.780 0.049 -0.529 0.334 1.139 0.068 RESID 323 (L): 2.196 0.123 0.421 -0.509 -0.135 0.976 RESID 324 (K): -0.113 0.023 0.346 -0.676 1.017 -0.155 RESID 325 (K): 3.145 0.417 -0.879 -0.066 0.653 0.151 RESID 326 (K): -0.838 -0.026 -0.378 -2.285 2.207 -0.333 RESID 327 (K): -7.194 0.917 -0.915 -0.639 3.127 -0.232 RESID 328 (T): -4.823 0.175 2.155 0.794 2.280 0.772 RESID 329 (T): -11.696 -0.304 0.409 0.709 1.235 1.385 RESID 330 (I): -4.309 0.111 2.057 2.178 -0.278 -0.252 RESID 331 (K): 3.602 0.072 -2.276 -3.042 -1.284 -0.850 RESID 332 (K): -1.946 0.306 -0.028 -0.757 0.427 -0.402 RESID 333 (N): 3.412 -0.227 -0.484 -0.376 0.588 0.219 RESID 334 (T): -0.884 0.034 -3.733 -0.043 -2.541 0.777 RESID 335 (L): 0.269 -0.098 -2.435 -3.541 -1.942 -0.051 RESID 336 (N): -1.334 0.051 ----- 1.228 2.717 0.508 RESID 337 (P): ----- -0.254 -1.875 -0.740 1.898 ----- RESID 338 (Y): -5.761 -0.402 0.857 1.191 -1.048 -0.007 RESID 339 (Y): -5.782 0.471 1.315 0.428 -1.434 0.206 RESID 340 (N): 0.611 -0.601 -0.382 -0.096 -0.618 0.052 RESID 341 (E): -5.511 -0.367 -1.575 0.767 -0.731 -0.653 RESID 342 (S): 1.044 -0.265 -0.721 -0.643 0.925 -0.451 RESID 343 (F): -2.939 -0.182 -1.402 -0.132 3.666 -0.470 RESID 344 (S): -3.674 0.011 -1.018 -0.811 1.542 -0.457 RESID 345 (F): -4.761 -0.040 0.172 0.062 1.260 0.328 RESID 346 (E): -4.550 0.628 1.040 0.372 0.543 0.294 RESID 347 (V): 7.227 -0.017 ----- 1.039 2.060 0.889 RESID 348 (P): ----- -0.158 -0.794 -0.416 1.010 ----- RESID 349 (F): 4.915 0.713 1.143 0.629 0.971 0.529 RESID 350 (E): -1.159 -0.020 0.030 1.258 0.592 1.309 RESID 351 (Q): -1.327 0.006 0.618 -0.784 0.931 0.209 RESID 352 (I): -0.831 0.104 -2.065 -3.975 0.576 -0.080 RESID 353 (Q): 2.295 -0.192 0.858 0.331 -0.378 -0.506 RESID 354 (K): -2.904 -0.351 0.528 -0.861 -0.275 -0.122 RESID 355 (V): -0.329 0.346 0.936 0.902 -0.523 -0.387 RESID 356 (Q): -3.593 -0.385 0.092 -0.640 -0.153 0.169 RESID 357 (V): -5.173 0.112 0.137 -0.103 -1.441 -0.784 RESID 358 (V): -0.184 -0.680 0.466 1.753 -2.000 -0.145 RESID 359 (V): -0.406 0.467 -2.000 -0.738 1.980 0.150 RESID 360 (T): -2.449 0.154 -0.289 -0.370 1.697 -0.236 RESID 361 (V): -2.944 0.660 0.277 -1.324 -0.665 0.480 RESID 362 (L): 2.456 0.034 -0.515 2.228 -2.910 0.291 RESID 363 (D): -2.136 -0.463 1.522 -0.378 -0.126 0.133 RESID 364 (Y): 6.451 -0.352 0.127 3.897 0.847 1.064 RESID 365 (D): 7.043 0.263 -3.860 -3.031 0.956 -0.642 RESID 366 (K): -3.360 -0.167 0.627 1.160 2.248 -0.377 RESID 367 (I): 4.102 0.317 0.223 -1.526 2.467 -0.766 RESID 368 (G): 4.703 ----- 0.305 -0.987 ----- 0.741 RESID 369 (K): -2.007 -0.335 0.645 0.357 -1.345 -0.245 RESID 370 (N): 0.479 0.019 ----- 0.436 -3.623 0.317 RESID 371 (D): 4.248 -0.061 ----- 0.527 -0.505 0.231 RESID 372 (A): 2.193 0.146 0.366 -0.045 0.115 0.268 RESID 373 (I): 6.959 -0.594 0.406 5.829 -0.429 2.040 RESID 374 (G): -8.380 ----- -2.583 1.492 ----- -1.134 RESID 375 (K): -1.747 0.524 -0.806 -0.526 1.495 0.567 RESID 376 (V): -3.213 0.359 -1.051 0.681 -0.474 0.948 RESID 377 (F): 0.097 0.124 ----- 0.639 3.737 0.853 RESID 378 (V): -6.870 -0.423 ----- -1.121 -0.898 -0.448 RESID 379 (G): ----- ----- ----- -2.968 ----- ----- RESID 380 (Y): ----- -0.185 ----- -1.272 -1.283 ----- RESID 381 (N): ----- -0.152 ----- 1.492 1.442 ----- RESID 382 (S): ----- -0.645 -1.430 1.857 -0.926 ----- RESID 383 (T): -11.037 0.324 0.382 -2.357 3.324 -0.459 RESID 384 (G): 1.163 ----- 2.560 1.736 ----- 0.203 RESID 385 (A): 8.020 -0.445 0.771 1.308 -1.756 1.614 RESID 386 (E): 0.697 -0.322 -3.156 3.296 0.638 -0.062 RESID 387 (L): 1.265 -0.049 1.150 -0.948 -1.497 -1.284 RESID 388 (R): 1.729 0.071 -0.315 0.209 0.054 0.098 RESID 389 (H): 0.371 -0.369 ----- 1.005 1.996 -0.391 RESID 390 (W): -4.149 -0.424 -1.234 -0.620 0.957 -1.110 RESID 391 (S): 0.198 -0.533 3.804 2.630 0.508 0.781 RESID 392 (D): 3.555 -0.324 2.337 2.059 -1.795 0.652 RESID 393 (M): 3.149 -0.574 1.272 2.748 -1.508 -0.393 RESID 394 (L): 3.651 -0.891 1.377 2.760 1.049 0.370 RESID 395 (A): -1.314 0.205 0.097 -0.553 0.237 -0.305 RESID 396 (N): 0.469 0.281 ----- -2.109 1.985 -0.572 RESID 397 (P): ----- 0.329 0.541 0.631 0.079 ----- RESID 398 (R): -6.344 -1.243 -0.742 3.905 -1.340 -0.207 RESID 399 (R): -1.700 0.256 ----- 0.433 2.030 -0.325 RESID 400 (P): ----- 0.276 1.326 -0.863 12.327 ----- RESID 401 (I): -1.019 0.366 1.494 -1.007 2.088 1.316 RESID 402 (A): 6.442 0.110 -1.471 -0.266 0.472 0.945 RESID 403 (Q): -4.493 -0.662 -0.188 0.936 1.058 -1.177 RESID 404 (W): 3.647 -0.944 0.905 2.626 -1.664 0.600 RESID 405 (H): -5.816 -0.137 -1.165 -0.521 -0.244 1.187 RESID 406 (T): 1.642 0.489 0.288 -0.867 1.284 1.352 RESID 407 (L): -0.630 -0.609 -0.999 1.913 -1.296 0.013 RESID 408 (Q): -1.361 -0.099 -0.206 0.097 0.322 0.017 RESID 409 (V): 4.333 -0.562 0.197 0.733 0.120 0.005 RESID 410 (E): 5.427 -0.477 -1.709 0.796 0.740 0.055 RESID 411 (E): -4.300 -0.030 0.141 0.365 0.053 0.520 RESID 412 (E): 0.234 -0.133 -0.308 -0.063 -0.123 -0.660 RESID 413 (V): 1.147 -0.186 0.259 0.496 0.016 -0.086 RESID 414 (D): -0.571 -0.294 1.573 0.088 -2.211 -0.088 RESID 415 (A): 2.873 -0.558 2.400 2.748 -1.265 -0.172 RESID 416 (M): -0.721 -0.423 1.252 2.136 -1.907 -0.369 RESID 417 (L): -0.738 -0.877 0.519 -1.427 1.224 -0.493 RESID 418 (A): -2.582 -0.176 0.115 0.734 0.792 -0.769 RESID 419 (V): -3.084 0.125 0.229 -0.556 1.558 -0.430 RESID 420 (K): 3.545 0.027 -0.445 -0.236 -0.709 -0.388 DATA CS_STAT_INFO N RMS: 4.039 ppm Count: 139 Average Difference: 0.181 +/- 4.050 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 158 Average Difference: 0.029 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 132 Average Difference: 0.103 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 149 Average Difference: -0.099 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 2.037 ppm Count: 140 Average Difference: -0.456 +/- 1.992 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 139 Average Difference: -0.111 +/- 0.623 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 121.032 2.768 RESID 272 (K): HA 4.190 4.190 4.002 0.188 RESID 272 (K): C 176.410 176.410 175.130 1.280 RESID 272 (K): CA 56.160 56.160 57.143 -0.983 RESID 272 (K): CB 31.950 31.950 31.044 0.906 RESID 272 (K): H 8.470 8.470 8.755 -0.285 RESID 273 (L): N 125.150 125.150 118.632 6.518 RESID 273 (L): HA 4.200 4.200 4.548 -0.348 RESID 273 (L): C 175.130 175.130 175.752 -0.622 RESID 273 (L): CA 55.940 55.940 54.052 1.888 RESID 273 (L): CB 43.330 43.330 42.251 1.079 RESID 273 (L): H 8.610 8.610 8.261 0.349 RESID 274 (G): N 102.380 102.380 105.312 -2.932 RESID 274 (G): C 171.630 171.630 172.182 -0.552 RESID 274 (G): CA 44.480 44.480 44.787 -0.307 RESID 274 (G): H 7.170 7.170 7.576 -0.406 RESID 275 (D): N 116.430 116.430 125.583 -9.153 RESID 275 (D): HA 5.760 5.760 5.414 0.346 RESID 275 (D): C 174.880 174.880 174.307 0.573 RESID 275 (D): CA 53.160 53.160 54.249 -1.089 RESID 275 (D): CB 45.720 45.720 43.390 2.330 RESID 275 (D): H 8.500 8.500 8.361 0.139 RESID 276 (I): N 118.640 118.640 123.285 -4.645 RESID 276 (I): HA 5.220 5.220 4.495 0.725 RESID 276 (I): C 173.900 173.900 174.266 -0.366 RESID 276 (I): CA 58.730 58.730 60.350 -1.620 RESID 276 (I): CB 43.680 43.680 43.241 0.439 RESID 276 (I): H 9.930 9.930 8.462 1.468 RESID 277 (C): N 128.550 128.550 126.887 1.663 RESID 277 (C): HA 4.560 4.560 4.781 -0.221 RESID 277 (C): C 173.900 173.900 173.628 0.272 RESID 277 (C): CA 56.340 56.340 56.867 -0.527 RESID 277 (C): CB 25.930 25.930 27.548 -1.618 RESID 277 (C): H 8.920 8.920 8.922 -0.002 RESID 278 (F): N 121.320 121.320 125.116 -3.796 RESID 278 (F): HA 5.330 5.330 5.095 0.235 RESID 278 (F): C 173.180 173.180 174.387 -1.207 RESID 278 (F): CA 54.720 54.720 54.815 -0.095 RESID 278 (F): CB 43.080 43.080 40.454 2.626 RESID 278 (F): H 7.650 7.650 7.645 0.005 RESID 279 (S): N 116.160 116.160 117.762 -1.602 RESID 279 (S): HA 5.870 5.870 4.959 0.911 RESID 279 (S): C 172.820 172.820 173.843 -1.023 RESID 279 (S): CA 54.990 54.990 57.695 -2.705 RESID 279 (S): CB 66.260 66.260 63.912 2.348 RESID 279 (S): H 9.920 9.920 9.113 0.807 RESID 280 (L): N 121.460 121.460 125.899 -4.439 RESID 280 (L): HA 5.100 5.100 4.524 0.576 RESID 280 (L): C 174.900 174.900 175.929 -1.029 RESID 280 (L): CA 53.020 53.020 54.533 -1.513 RESID 280 (L): CB 46.790 46.790 40.706 6.084 RESID 280 (L): H 8.270 8.270 7.845 0.425 RESID 281 (R): N 120.480 120.480 121.309 -0.829 RESID 281 (R): HA 4.740 4.740 4.633 0.107 RESID 281 (R): C 173.410 173.410 173.246 0.164 RESID 281 (R): CA 54.810 54.810 54.966 -0.156 RESID 281 (R): CB 34.560 34.560 33.542 1.018 RESID 281 (R): H 8.240 8.240 8.001 0.239 RESID 282 (Y): N 127.490 127.490 121.129 6.361 RESID 282 (Y): HA 5.490 5.490 4.803 0.687 RESID 282 (Y): C 174.270 174.270 173.768 0.502 RESID 282 (Y): CA 56.410 56.410 56.280 0.130 RESID 282 (Y): CB 39.740 39.740 43.035 -3.295 RESID 282 (Y): H 9.370 9.370 7.990 1.380 RESID 283 (V): N 127.660 127.660 124.006 3.654 RESID 283 (V): HA 4.240 4.240 4.401 -0.161 RESID 283 (V): CA 58.700 58.700 59.202 -0.502 RESID 283 (V): CB 32.450 32.450 32.146 0.304 RESID 283 (V): H 7.480 7.480 8.290 -0.810 RESID 284 (P): HA 3.780 3.780 4.535 -0.755 RESID 284 (P): C 178.150 178.150 176.939 1.211 RESID 284 (P): CA 65.540 65.540 64.827 0.713 RESID 284 (P): CB 32.360 32.360 31.528 0.832 RESID 285 (T): N 109.040 109.040 109.911 -0.871 RESID 285 (T): HA 3.850 3.850 4.327 -0.477 RESID 285 (T): C 174.880 174.880 174.253 0.627 RESID 285 (T): CA 64.490 64.490 62.382 2.108 RESID 285 (T): CB 68.150 68.150 68.459 -0.309 RESID 285 (T): H 7.690 7.690 7.909 -0.219 RESID 286 (A): N 119.760 119.760 123.162 -3.402 RESID 286 (A): HA 4.380 4.380 4.494 -0.114 RESID 286 (A): C 177.040 177.040 176.878 0.162 RESID 286 (A): CA 51.450 51.450 52.213 -0.763 RESID 286 (A): CB 20.320 20.320 20.649 -0.329 RESID 286 (A): H 6.520 6.520 7.354 -0.834 RESID 287 (G): N 109.040 109.040 109.114 -0.074 RESID 287 (G): C 173.990 173.990 172.746 1.244 RESID 287 (G): CA 47.150 47.150 45.035 2.115 RESID 287 (G): H 7.690 7.690 8.299 -0.609 RESID 288 (K): N 117.030 117.030 115.293 1.737 RESID 288 (K): HA 4.890 4.890 4.744 0.146 RESID 288 (K): C 173.910 173.910 173.924 -0.014 RESID 288 (K): CA 55.100 55.100 54.295 0.805 RESID 288 (K): CB 35.520 35.520 35.829 -0.309 RESID 288 (K): H 6.630 6.630 7.020 -0.390 RESID 289 (L): N 131.970 131.970 121.135 10.835 RESID 289 (L): HA 5.480 5.480 4.538 0.942 RESID 289 (L): C 174.750 174.750 176.766 -2.016 RESID 289 (L): CA 53.620 53.620 55.111 -1.491 RESID 289 (L): CB 45.840 45.840 43.738 2.102 RESID 289 (L): H 9.260 9.260 8.965 0.295 RESID 290 (T): N 124.180 124.180 118.790 5.390 RESID 290 (T): HA 5.260 5.260 4.980 0.280 RESID 290 (T): C 173.650 173.650 173.847 -0.197 RESID 290 (T): CA 62.070 62.070 62.195 -0.125 RESID 290 (T): CB 70.920 70.920 69.478 1.442 RESID 290 (T): H 9.770 9.770 8.211 1.559 RESID 291 (V): N 129.970 129.970 128.819 1.151 RESID 291 (V): HA 5.010 5.010 4.338 0.672 RESID 291 (V): C 174.510 174.510 175.440 -0.930 RESID 291 (V): CA 59.970 59.970 62.042 -2.072 RESID 291 (V): CB 34.900 34.900 32.163 2.737 RESID 291 (V): H 9.510 9.510 8.786 0.724 RESID 292 (V): N 125.670 125.670 126.765 -1.095 RESID 292 (V): HA 4.830 4.830 5.121 -0.291 RESID 292 (V): C 177.610 177.610 175.807 1.803 RESID 292 (V): CA 60.370 60.370 60.515 -0.145 RESID 292 (V): CB 32.230 32.230 32.142 0.088 RESID 292 (V): H 8.650 8.650 8.182 0.468 RESID 293 (I): N 125.630 125.630 128.812 -3.182 RESID 293 (I): HA 4.010 4.010 4.320 -0.310 RESID 293 (I): C 175.140 175.140 176.056 -0.916 RESID 293 (I): CA 58.560 58.560 61.541 -2.981 RESID 293 (I): CB 34.580 34.580 37.496 -2.916 RESID 293 (I): H 9.100 9.100 8.389 0.711 RESID 294 (L): N 130.570 130.570 129.233 1.337 RESID 294 (L): HA 4.110 4.110 4.271 -0.161 RESID 294 (L): C 175.250 175.250 176.887 -1.637 RESID 294 (L): CA 58.210 58.210 57.253 0.957 RESID 294 (L): CB 41.470 41.470 42.419 -0.949 RESID 294 (L): H 8.260 8.260 8.332 -0.072 RESID 295 (E): N 111.970 111.970 112.180 -0.210 RESID 295 (E): HA 5.050 5.050 5.276 -0.226 RESID 295 (E): C 172.250 172.250 174.603 -2.353 RESID 295 (E): CA 54.970 54.970 54.823 0.147 RESID 295 (E): CB 32.990 32.990 33.392 -0.402 RESID 295 (E): H 7.490 7.490 7.717 -0.227 RESID 296 (A): N 121.530 121.530 120.249 1.281 RESID 296 (A): HA 5.550 5.550 4.655 0.895 RESID 296 (A): C 174.560 174.560 175.432 -0.872 RESID 296 (A): CA 50.780 50.780 51.716 -0.936 RESID 296 (A): CB 22.690 22.690 22.456 0.234 RESID 296 (A): H 9.170 9.170 8.526 0.644 RESID 297 (K): N 116.690 116.690 119.833 -3.143 RESID 297 (K): HA 5.380 5.380 4.788 0.592 RESID 297 (K): C 174.200 174.200 175.468 -1.268 RESID 297 (K): CA 54.970 54.970 55.636 -0.666 RESID 297 (K): CB 37.660 37.660 32.028 5.632 RESID 297 (K): H 9.190 9.190 8.777 0.413 RESID 298 (N): N 115.540 115.540 116.470 -0.930 RESID 298 (N): HA 4.150 4.150 4.865 -0.715 RESID 298 (N): C 173.850 173.850 174.832 -0.982 RESID 298 (N): CA 53.600 53.600 53.294 0.306 RESID 298 (N): CB 37.000 37.000 40.085 -3.085 RESID 298 (N): H 8.640 8.640 8.207 0.433 RESID 299 (L): N 114.360 114.360 123.859 -9.499 RESID 299 (L): HA 4.500 4.500 4.518 -0.018 RESID 299 (L): C 174.750 174.750 175.498 -0.748 RESID 299 (L): CA 55.010 55.010 53.863 1.147 RESID 299 (L): CB 42.820 42.820 39.987 2.833 RESID 299 (L): H 8.210 8.210 7.687 0.523 RESID 300 (K): N 119.660 119.660 123.657 -3.997 RESID 300 (K): HA 3.900 3.900 4.280 -0.380 RESID 300 (K): C 175.130 175.130 175.670 -0.540 RESID 300 (K): CA 56.630 56.630 55.961 0.669 RESID 300 (K): CB 35.060 35.060 34.134 0.926 RESID 300 (K): H 6.830 6.830 7.721 -0.891 RESID 301 (K): N 124.550 124.550 123.634 0.916 RESID 301 (K): HA 3.760 3.760 4.223 -0.464 RESID 301 (K): C 175.590 175.590 176.934 -1.344 RESID 301 (K): CA 56.900 56.900 57.838 -0.938 RESID 301 (K): CB 32.990 32.990 31.405 1.585 RESID 301 (K): H 8.060 8.060 8.589 -0.529 RESID 302 (M): N 122.790 122.790 120.034 2.756 RESID 302 (M): HA 4.720 4.720 4.585 0.135 RESID 302 (M): C 176.510 176.510 175.962 0.548 RESID 302 (M): CA 53.860 53.860 55.005 -1.145 RESID 302 (M): CB 32.590 32.590 33.188 -0.598 RESID 302 (M): H 7.970 7.970 8.255 -0.285 RESID 303 (D): N 124.630 124.630 121.885 2.745 RESID 303 (D): HA 5.030 5.030 4.680 0.350 RESID 303 (D): CA 52.810 52.810 53.572 -0.762 RESID 303 (D): CB 41.950 41.950 42.486 -0.536 RESID 303 (D): H 8.080 8.080 7.871 0.209 RESID 304 (V): N 125.910 125.910 123.744 2.166 RESID 304 (V): HA 3.690 3.690 3.959 -0.269 RESID 304 (V): C 176.820 176.820 176.312 0.508 RESID 304 (V): CA 64.750 64.750 62.693 2.057 RESID 304 (V): CB 31.120 31.120 30.371 0.749 RESID 304 (V): H 8.760 8.760 8.574 0.186 RESID 305 (G): N 115.560 115.560 115.054 0.506 RESID 305 (G): C 174.160 174.160 174.210 -0.050 RESID 305 (G): CA 45.740 45.740 44.981 0.759 RESID 305 (G): H 8.830 8.830 8.006 0.824 RESID 306 (G): N 109.040 109.040 106.604 2.436 RESID 306 (G): C 173.030 173.030 172.461 0.569 RESID 306 (G): CA 45.040 45.040 44.815 0.225 RESID 306 (G): H 7.690 7.690 7.425 0.265 RESID 307 (L): N 124.610 124.610 119.679 4.931 RESID 307 (L): HA 4.580 4.580 4.771 -0.191 RESID 307 (L): CA 53.470 53.470 53.836 -0.366 RESID 307 (L): CB 42.060 42.060 45.312 -3.252 RESID 307 (L): H 8.410 8.410 8.474 -0.064 RESID 308 (S): N 115.270 115.270 113.311 1.959 RESID 308 (S): HA 4.490 4.490 4.573 -0.083 RESID 308 (S): CA 57.250 57.250 57.702 -0.452 RESID 308 (S): CB 68.290 68.290 65.919 2.371 RESID 308 (S): H 7.080 7.080 8.236 -1.156 RESID 309 (D): N 121.280 121.280 121.508 -0.228 RESID 309 (D): HA 5.880 5.880 5.316 0.564 RESID 309 (D): CA 52.000 52.000 51.724 0.277 RESID 309 (D): CB 42.350 42.350 42.188 0.162 RESID 309 (D): H 9.270 9.270 9.119 0.151 RESID 310 (P): HA 5.680 5.680 4.410 1.270 RESID 310 (P): C 179.050 179.050 175.594 3.456 RESID 310 (P): CA 62.970 62.970 62.885 0.085 RESID 310 (P): CB 32.940 32.940 32.349 0.591 RESID 311 (Y): N 122.860 122.860 123.177 -0.317 RESID 311 (Y): HA 4.740 4.740 4.744 -0.004 RESID 311 (Y): C 170.780 170.780 173.128 -2.348 RESID 311 (Y): CA 55.640 55.640 57.919 -2.279 RESID 311 (Y): CB 41.950 41.950 41.254 0.696 RESID 311 (Y): H 9.130 9.130 8.161 0.969 RESID 312 (V): N 120.460 120.460 122.551 -2.091 RESID 312 (V): HA 4.840 4.840 5.038 -0.198 RESID 312 (V): C 174.430 174.430 173.424 1.006 RESID 312 (V): CA 60.110 60.110 58.710 1.400 RESID 312 (V): CB 33.430 33.430 36.214 -2.784 RESID 312 (V): H 8.570 8.570 7.925 0.645 RESID 313 (K): N 125.500 125.500 118.232 7.268 RESID 313 (K): HA 4.840 4.840 4.971 -0.131 RESID 313 (K): C 174.300 174.300 174.836 -0.536 RESID 313 (K): CA 54.680 54.680 54.281 0.399 RESID 313 (K): CB 36.140 36.140 36.430 -0.290 RESID 313 (K): H 9.050 9.050 8.654 0.396 RESID 314 (I): N 123.760 123.760 121.174 2.586 RESID 314 (I): HA 4.780 4.780 4.469 0.311 RESID 314 (I): C 174.700 174.700 173.962 0.738 RESID 314 (I): CA 60.050 60.050 59.842 0.208 RESID 314 (I): CB 41.800 41.800 41.663 0.137 RESID 314 (I): H 8.770 8.770 8.295 0.475 RESID 315 (H): N 122.820 122.820 124.668 -1.848 RESID 315 (H): HA 5.340 5.340 5.028 0.312 RESID 315 (H): C 173.540 173.540 174.550 -1.010 RESID 315 (H): CA 54.590 54.590 54.566 0.024 RESID 315 (H): CB 34.280 34.280 31.786 2.494 RESID 315 (H): H 9.070 9.070 9.000 0.070 RESID 316 (L): N 124.780 124.780 121.467 3.313 RESID 316 (L): HA 4.760 4.760 5.022 -0.262 RESID 316 (L): C 174.720 174.720 175.169 -0.449 RESID 316 (L): CA 53.480 53.480 53.809 -0.329 RESID 316 (L): CB 44.010 44.010 43.024 0.986 RESID 316 (L): H 8.350 8.350 8.090 0.260 RESID 317 (M): N 125.550 125.550 120.916 4.634 RESID 317 (M): HA 5.360 5.360 5.103 0.257 RESID 317 (M): C 174.720 174.720 174.307 0.413 RESID 317 (M): CA 53.490 53.490 54.923 -1.433 RESID 317 (M): CB 35.800 35.800 36.977 -1.177 RESID 317 (M): H 9.240 9.240 9.132 0.108 RESID 318 (Q): N 118.130 118.130 121.092 -2.962 RESID 318 (Q): HA 4.350 4.350 4.711 -0.361 RESID 318 (Q): C 175.850 175.850 175.014 0.836 RESID 318 (Q): CA 56.330 56.330 55.025 1.305 RESID 318 (Q): CB 32.240 32.240 32.224 0.016 RESID 318 (Q): H 8.510 8.510 8.913 -0.403 RESID 319 (N): N 127.590 127.590 126.378 1.212 RESID 319 (N): HA 4.250 4.250 4.551 -0.301 RESID 319 (N): C 174.650 174.650 175.487 -0.837 RESID 319 (N): CA 54.180 54.180 53.495 0.685 RESID 319 (N): CB 37.640 37.640 38.189 -0.549 RESID 319 (N): H 9.430 9.430 9.200 0.230 RESID 320 (G): N 104.030 104.030 102.777 1.253 RESID 320 (G): C 173.160 173.160 173.867 -0.707 RESID 320 (G): CA 45.480 45.480 45.716 -0.236 RESID 320 (G): H 8.950 8.950 8.668 0.282 RESID 321 (K): N 120.220 120.220 119.873 0.347 RESID 321 (K): HA 4.400 4.400 4.648 -0.248 RESID 321 (K): C 175.370 175.370 175.603 -0.233 RESID 321 (K): CA 54.340 54.340 54.161 0.179 RESID 321 (K): CB 34.230 34.230 35.837 -1.607 RESID 321 (K): H 7.650 7.650 7.345 0.305 RESID 322 (R): N 123.540 123.540 125.044 -1.504 RESID 322 (R): HA 4.410 4.410 4.366 0.044 RESID 322 (R): C 175.650 175.650 175.180 0.470 RESID 322 (R): CA 56.620 56.620 57.283 -0.663 RESID 322 (R): CB 29.960 29.960 30.175 -0.215 RESID 322 (R): H 8.700 8.700 8.809 -0.109 RESID 323 (L): N 127.220 127.220 125.405 1.815 RESID 323 (L): HA 4.350 4.350 4.438 -0.088 RESID 323 (L): C 177.380 177.380 176.602 0.778 RESID 323 (L): CA 56.230 56.230 55.128 1.102 RESID 323 (L): CB 42.950 42.950 43.584 -0.634 RESID 323 (L): H 9.270 9.270 8.688 0.582 RESID 324 (K): N 115.210 115.210 118.493 -3.283 RESID 324 (K): HA 4.670 4.670 4.576 0.094 RESID 324 (K): C 174.480 174.480 174.752 -0.272 RESID 324 (K): CA 54.460 54.460 54.285 0.175 RESID 324 (K): CB 37.580 37.580 34.833 2.747 RESID 324 (K): H 7.410 7.410 7.516 -0.106 RESID 325 (K): N 122.420 122.420 122.208 0.212 RESID 325 (K): HA 5.320 5.320 4.663 0.657 RESID 325 (K): C 174.700 174.700 176.096 -1.396 RESID 325 (K): CA 54.970 54.970 55.454 -0.484 RESID 325 (K): CB 35.730 35.730 33.937 1.793 RESID 325 (K): H 8.470 8.470 8.469 0.001 RESID 326 (K): N 122.740 122.740 124.354 -1.614 RESID 326 (K): HA 4.630 4.630 4.786 -0.156 RESID 326 (K): C 174.330 174.330 174.571 -0.241 RESID 326 (K): CA 53.560 53.560 54.809 -1.249 RESID 326 (K): CB 37.960 37.960 36.269 1.691 RESID 326 (K): H 8.850 8.850 8.634 0.216 RESID 327 (K): N 118.070 118.070 119.375 -1.305 RESID 327 (K): HA 5.380 5.380 4.572 0.808 RESID 327 (K): C 174.810 174.810 175.116 -0.306 RESID 327 (K): CA 55.120 55.120 55.429 -0.309 RESID 327 (K): CB 36.900 36.900 34.937 1.963 RESID 327 (K): H 8.310 8.310 8.181 0.129 RESID 328 (T): N 110.590 110.590 115.459 -4.869 RESID 328 (T): HA 4.850 4.850 4.754 0.096 RESID 328 (T): C 175.550 175.550 173.736 1.814 RESID 328 (T): CA 60.950 60.950 60.103 0.847 RESID 328 (T): CB 73.290 73.290 71.812 1.478 RESID 328 (T): H 8.650 8.650 8.162 0.488 RESID 329 (T): N 109.520 109.520 122.654 -13.134 RESID 329 (T): HA 4.120 4.120 4.631 -0.511 RESID 329 (T): C 173.570 173.570 173.209 0.361 RESID 329 (T): CA 62.710 62.710 62.112 0.598 RESID 329 (T): CB 70.920 70.920 70.043 0.877 RESID 329 (T): H 9.420 9.420 9.072 0.348 RESID 330 (I): N 119.070 119.070 124.084 -5.014 RESID 330 (I): HA 4.230 4.230 4.039 0.191 RESID 330 (I): C 177.050 177.050 175.265 1.785 RESID 330 (I): CA 61.060 61.060 59.693 1.367 RESID 330 (I): CB 40.200 40.200 41.005 -0.805 RESID 330 (I): H 8.060 8.060 8.468 -0.408 RESID 331 (K): N 127.440 127.440 125.888 1.552 RESID 331 (K): HA 4.620 4.620 4.410 0.210 RESID 331 (K): C 174.080 174.080 176.796 -2.716 RESID 331 (K): CA 52.170 52.170 56.042 -3.872 RESID 331 (K): CB 31.610 31.610 32.968 -1.358 RESID 331 (K): H 7.970 7.970 8.946 -0.976 RESID 332 (K): N 118.220 118.220 123.535 -5.315 RESID 332 (K): HA 4.630 4.630 4.214 0.416 RESID 332 (K): C 177.270 177.270 176.813 0.457 RESID 332 (K): CA 55.310 55.310 56.594 -1.284 RESID 332 (K): CB 33.550 33.550 32.847 0.703 RESID 332 (K): H 8.000 8.000 8.474 -0.474 RESID 333 (N): N 122.920 122.920 118.207 4.713 RESID 333 (N): HA 4.250 4.250 4.446 -0.196 RESID 333 (N): C 173.470 173.470 173.633 -0.163 RESID 333 (N): CA 54.030 54.030 54.602 -0.572 RESID 333 (N): CB 37.910 37.910 37.522 0.388 RESID 333 (N): H 9.710 9.710 9.239 0.471 RESID 334 (T): N 112.090 112.090 112.595 -0.505 RESID 334 (T): HA 4.600 4.600 4.623 -0.023 RESID 334 (T): C 170.000 170.000 173.841 -3.841 RESID 334 (T): CA 60.580 60.580 60.653 -0.073 RESID 334 (T): CB 68.600 68.600 71.537 -2.938 RESID 334 (T): H 8.630 8.630 7.637 0.993 RESID 335 (L): N 121.880 121.880 123.247 -1.367 RESID 335 (L): HA 4.500 4.500 4.642 -0.142 RESID 335 (L): C 173.970 173.970 176.277 -2.307 RESID 335 (L): CA 52.790 52.790 55.938 -3.148 RESID 335 (L): CB 40.560 40.560 42.843 -2.283 RESID 335 (L): H 8.530 8.530 8.527 0.003 RESID 336 (N): N 115.420 115.420 116.646 -1.226 RESID 336 (N): HA 5.500 5.500 5.470 0.030 RESID 336 (N): CA 51.190 51.190 50.343 0.847 RESID 336 (N): CB 41.620 41.620 40.037 1.583 RESID 336 (N): H 8.540 8.540 7.948 0.592 RESID 337 (P): HA 4.170 4.170 4.399 -0.229 RESID 337 (P): C 173.480 173.480 175.325 -1.845 RESID 337 (P): CA 62.710 62.710 63.519 -0.809 RESID 337 (P): CB 32.610 32.610 30.958 1.652 RESID 338 (Y): N 120.550 120.550 125.988 -5.438 RESID 338 (Y): HA 4.470 4.470 4.904 -0.434 RESID 338 (Y): C 174.390 174.390 173.647 0.743 RESID 338 (Y): CA 57.740 57.740 56.775 0.965 RESID 338 (Y): CB 40.530 40.530 42.084 -1.554 RESID 338 (Y): H 8.060 8.060 8.086 -0.026 RESID 339 (Y): N 122.140 122.140 127.007 -4.867 RESID 339 (Y): HA 4.400 4.400 4.111 0.289 RESID 339 (Y): C 175.190 175.190 173.854 1.336 RESID 339 (Y): CA 59.040 59.040 58.753 0.287 RESID 339 (Y): CB 40.290 40.290 41.522 -1.232 RESID 339 (Y): H 8.080 8.080 7.570 0.510 RESID 340 (N): N 120.260 120.260 119.471 0.789 RESID 340 (N): HA 4.080 4.080 4.683 -0.603 RESID 340 (N): C 173.510 173.510 174.245 -0.735 RESID 340 (N): CA 53.960 53.960 54.080 -0.120 RESID 340 (N): CB 37.450 37.450 37.258 0.192 RESID 340 (N): H 8.130 8.130 8.039 0.091 RESID 341 (E): N 117.370 117.370 121.333 -3.963 RESID 341 (E): HA 4.300 4.300 4.703 -0.403 RESID 341 (E): C 173.000 173.000 174.987 -1.987 RESID 341 (E): CA 55.470 55.470 55.026 0.444 RESID 341 (E): CB 33.320 33.320 33.389 -0.069 RESID 341 (E): H 7.530 7.530 8.065 -0.535 RESID 342 (S): N 117.330 117.330 116.859 0.471 RESID 342 (S): HA 4.740 4.740 4.909 -0.169 RESID 342 (S): C 172.930 172.930 173.605 -0.675 RESID 342 (S): CA 56.810 56.810 57.439 -0.629 RESID 342 (S): CB 64.720 64.720 63.325 1.395 RESID 342 (S): H 8.010 8.010 8.532 -0.522 RESID 343 (F): N 123.520 123.520 126.835 -3.315 RESID 343 (F): HA 4.480 4.480 4.630 -0.150 RESID 343 (F): C 173.480 173.480 175.077 -1.597 RESID 343 (F): CA 57.280 57.280 57.789 -0.509 RESID 343 (F): CB 43.130 43.130 39.711 3.419 RESID 343 (F): H 8.780 8.780 8.958 -0.178 RESID 344 (S): N 116.700 116.700 120.630 -3.930 RESID 344 (S): HA 5.480 5.480 5.337 0.143 RESID 344 (S): C 172.170 172.170 173.213 -1.043 RESID 344 (S): CA 57.210 57.210 57.904 -0.694 RESID 344 (S): CB 66.140 66.140 64.546 1.594 RESID 344 (S): H 8.430 8.430 8.936 -0.506 RESID 345 (F): N 119.990 119.990 125.470 -5.480 RESID 345 (F): HA 4.800 4.800 4.816 -0.016 RESID 345 (F): C 173.440 173.440 173.172 0.268 RESID 345 (F): CA 56.080 56.080 55.859 0.221 RESID 345 (F): CB 43.520 43.520 41.673 1.847 RESID 345 (F): H 9.440 9.440 8.837 0.603 RESID 346 (E): N 124.120 124.120 128.381 -4.261 RESID 346 (E): HA 4.890 4.890 4.261 0.629 RESID 346 (E): C 175.510 175.510 174.566 0.944 RESID 346 (E): CA 55.880 55.880 55.556 0.324 RESID 346 (E): CB 29.220 29.220 28.513 0.707 RESID 346 (E): H 9.000 9.000 8.690 0.310 RESID 347 (V): N 125.140 125.140 118.322 6.818 RESID 347 (V): HA 4.390 4.390 4.431 -0.041 RESID 347 (V): CA 59.350 59.350 58.173 1.177 RESID 347 (V): CB 35.710 35.710 33.559 2.151 RESID 347 (V): H 8.470 8.470 7.470 1.000 RESID 348 (P): HA 4.550 4.550 4.495 0.055 RESID 348 (P): C 177.330 177.330 178.053 -0.723 RESID 348 (P): CA 62.850 62.850 63.320 -0.470 RESID 348 (P): CB 32.870 32.870 31.693 1.177 RESID 349 (F): N 125.590 125.590 120.545 5.045 RESID 349 (F): HA 4.610 4.610 3.954 0.656 RESID 349 (F): C 177.630 177.630 176.819 0.811 RESID 349 (F): CA 61.050 61.050 60.602 0.448 RESID 349 (F): CB 38.960 38.960 37.673 1.287 RESID 349 (F): H 9.250 9.250 8.340 0.910 RESID 350 (E): N 116.260 116.260 118.945 -2.685 RESID 350 (E): HA 3.870 3.870 4.006 -0.136 RESID 350 (E): C 176.960 176.960 178.072 -1.112 RESID 350 (E): CA 58.870 58.870 58.066 0.804 RESID 350 (E): CB 28.590 28.590 28.061 0.530 RESID 350 (E): H 9.120 9.120 7.957 1.163 RESID 351 (Q): N 116.390 116.390 118.610 -2.220 RESID 351 (Q): HA 4.300 4.300 4.260 0.040 RESID 351 (Q): C 177.670 177.670 177.482 0.188 RESID 351 (Q): CA 55.020 55.020 55.816 -0.796 RESID 351 (Q): CB 30.360 30.360 28.840 1.520 RESID 351 (Q): H 8.080 8.080 7.732 0.348 RESID 352 (I): N 120.350 120.350 120.875 -0.525 RESID 352 (I): HA 3.900 3.900 3.966 -0.066 RESID 352 (I): C 174.820 174.820 175.569 -0.749 RESID 352 (I): CA 60.850 60.850 63.312 -2.462 RESID 352 (I): CB 38.610 38.610 38.634 -0.024 RESID 352 (I): H 7.110 7.110 7.348 -0.238 RESID 353 (Q): N 116.230 116.230 115.309 0.921 RESID 353 (Q): HA 4.290 4.290 4.573 -0.283 RESID 353 (Q): C 176.520 176.520 175.235 1.285 RESID 353 (Q): CA 57.040 57.040 54.959 2.081 RESID 353 (Q): CB 27.700 27.700 28.189 -0.489 RESID 353 (Q): H 8.110 8.110 7.738 0.372 RESID 354 (K): N 114.900 114.900 116.375 -1.475 RESID 354 (K): HA 4.010 4.010 4.347 -0.337 RESID 354 (K): C 175.920 175.920 175.257 0.663 RESID 354 (K): CA 55.090 55.090 55.686 -0.596 RESID 354 (K): CB 33.610 33.610 33.063 0.547 RESID 354 (K): H 7.750 7.750 7.649 0.101 RESID 355 (V): N 112.960 112.960 113.503 -0.543 RESID 355 (V): HA 4.810 4.810 4.716 0.094 RESID 355 (V): C 174.780 174.780 173.495 1.285 RESID 355 (V): CA 60.450 60.450 59.711 0.739 RESID 355 (V): CB 34.320 34.320 35.664 -1.344 RESID 355 (V): H 6.900 6.900 7.354 -0.454 RESID 356 (Q): N 118.230 118.230 121.980 -3.750 RESID 356 (Q): HA 4.370 4.370 4.801 -0.431 RESID 356 (Q): C 174.390 174.390 173.792 0.598 RESID 356 (Q): CA 54.410 54.410 54.789 -0.379 RESID 356 (Q): CB 30.820 30.820 31.999 -1.179 RESID 356 (Q): H 8.560 8.560 8.246 0.314 RESID 357 (V): N 122.080 122.080 127.198 -5.118 RESID 357 (V): HA 4.580 4.580 4.640 -0.060 RESID 357 (V): C 173.860 173.860 173.516 0.344 RESID 357 (V): CA 61.190 61.190 60.375 0.815 RESID 357 (V): CB 31.950 31.950 34.273 -2.323 RESID 357 (V): H 8.300 8.300 9.031 -0.731 RESID 358 (V): N 127.800 127.800 127.042 0.758 RESID 358 (V): HA 4.270 4.270 5.048 -0.778 RESID 358 (V): C 174.840 174.840 174.203 0.637 RESID 358 (V): CA 61.240 61.240 59.294 1.946 RESID 358 (V): CB 33.020 33.020 35.580 -2.560 RESID 358 (V): H 9.010 9.010 9.046 -0.036 RESID 359 (V): N 129.800 129.800 129.563 0.237 RESID 359 (V): HA 4.490 4.490 4.286 0.204 RESID 359 (V): C 173.580 173.580 175.317 -1.737 RESID 359 (V): CA 61.480 61.480 61.156 0.324 RESID 359 (V): CB 33.530 33.530 30.837 2.693 RESID 359 (V): H 9.120 9.120 9.022 0.098 RESID 360 (T): N 122.290 122.290 122.161 0.129 RESID 360 (T): HA 4.770 4.770 4.476 0.294 RESID 360 (T): C 173.010 173.010 173.860 -0.850 RESID 360 (T): CA 61.360 61.360 61.250 0.110 RESID 360 (T): CB 70.860 70.860 68.987 1.873 RESID 360 (T): H 8.750 8.750 9.002 -0.252 RESID 361 (V): N 125.180 125.180 127.048 -1.868 RESID 361 (V): HA 4.670 4.670 4.135 0.535 RESID 361 (V): C 174.220 174.220 174.076 0.144 RESID 361 (V): CA 61.000 61.000 62.120 -1.120 RESID 361 (V): CB 31.960 31.960 32.540 -0.580 RESID 361 (V): H 8.580 8.580 8.380 0.200 RESID 362 (L): N 127.950 127.950 127.349 0.601 RESID 362 (L): HA 4.750 4.750 5.049 -0.299 RESID 362 (L): C 173.470 173.470 174.343 -0.873 RESID 362 (L): CA 55.470 55.470 52.908 2.562 RESID 362 (L): CB 44.440 44.440 46.653 -2.213 RESID 362 (L): H 8.860 8.860 8.950 -0.090 RESID 363 (D): N 116.580 116.580 117.485 -0.905 RESID 363 (D): HA 4.810 4.810 5.219 -0.409 RESID 363 (D): C 175.870 175.870 174.225 1.645 RESID 363 (D): CA 52.020 52.020 52.643 -0.623 RESID 363 (D): CB 44.160 44.160 44.530 -0.370 RESID 363 (D): H 8.380 8.380 8.022 0.358 RESID 364 (Y): N 127.590 127.590 120.690 6.900 RESID 364 (Y): HA 4.310 4.310 4.695 -0.385 RESID 364 (Y): C 175.260 175.260 174.652 0.608 RESID 364 (Y): CA 59.750 59.750 55.810 3.940 RESID 364 (Y): CB 39.300 39.300 38.517 0.783 RESID 364 (Y): H 9.380 9.380 8.175 1.205 RESID 365 (D): N 131.500 131.500 122.280 9.220 RESID 365 (D): HA 4.590 4.590 4.420 0.170 RESID 365 (D): C 172.480 172.480 175.845 -3.365 RESID 365 (D): CA 52.630 52.630 55.592 -2.962 RESID 365 (D): CB 41.910 41.910 41.209 0.701 RESID 365 (D): H 7.800 7.800 8.384 -0.584 RESID 366 (K): N 120.720 120.720 124.547 -3.827 RESID 366 (K): HA 3.840 3.840 3.983 -0.143 RESID 366 (K): C 176.440 176.440 175.947 0.493 RESID 366 (K): CA 58.400 58.400 57.345 1.055 RESID 366 (K): CB 33.030 33.030 30.876 2.154 RESID 366 (K): H 8.030 8.030 8.900 -0.870 RESID 367 (I): N 117.460 117.460 113.672 3.788 RESID 367 (I): HA 4.080 4.080 3.757 0.323 RESID 367 (I): C 176.200 176.200 175.961 0.239 RESID 367 (I): CA 60.910 60.910 62.423 -1.513 RESID 367 (I): CB 38.440 38.440 35.753 2.687 RESID 367 (I): H 7.790 7.790 8.448 -0.658 RESID 368 (G): N 113.730 113.730 108.783 4.947 RESID 368 (G): C 173.460 173.460 173.165 0.295 RESID 368 (G): CA 44.190 44.190 45.407 -1.217 RESID 368 (G): H 8.160 8.160 7.570 0.590 RESID 369 (K): N 119.980 119.980 121.590 -1.610 RESID 369 (K): HA 4.260 4.260 4.663 -0.403 RESID 369 (K): C 175.270 175.270 174.544 0.726 RESID 369 (K): CA 56.030 56.030 56.121 -0.091 RESID 369 (K): CB 33.090 33.090 34.847 -1.757 RESID 369 (K): H 8.020 8.020 8.103 -0.083 RESID 370 (N): N 124.530 124.530 123.468 1.062 RESID 370 (N): HA 5.040 5.040 4.950 0.090 RESID 370 (N): CA 52.230 52.230 51.795 0.435 RESID 370 (N): CB 38.490 38.490 41.778 -3.288 RESID 370 (N): H 8.730 8.730 8.778 -0.048 RESID 371 (D): N 123.520 123.520 119.342 4.178 RESID 371 (D): HA 4.590 4.590 4.658 -0.068 RESID 371 (D): CA 53.980 53.980 53.280 0.700 RESID 371 (D): CB 42.940 42.940 43.703 -0.763 RESID 371 (D): H 8.550 8.550 8.309 0.241 RESID 372 (A): N 124.120 124.120 119.900 4.220 RESID 372 (A): HA 4.210 4.210 4.226 -0.016 RESID 372 (A): C 177.140 177.140 177.186 -0.046 RESID 372 (A): CA 52.910 52.910 53.071 -0.161 RESID 372 (A): CB 17.740 17.740 17.502 0.239 RESID 372 (A): H 8.870 8.870 8.550 0.320 RESID 373 (I): N 123.110 123.110 117.180 5.930 RESID 373 (I): HA 3.850 3.850 4.155 -0.305 RESID 373 (I): C 176.450 176.450 176.643 -0.193 RESID 373 (I): CA 64.670 64.670 60.978 3.692 RESID 373 (I): CB 38.900 38.900 38.944 -0.044 RESID 373 (I): H 9.490 9.490 8.123 1.367 RESID 374 (G): N 99.210 99.210 105.190 -5.980 RESID 374 (G): C 170.160 170.160 171.557 -1.397 RESID 374 (G): CA 46.130 46.130 45.346 0.784 RESID 374 (G): H 7.310 7.310 7.474 -0.164 RESID 375 (K): N 119.580 119.580 119.472 0.108 RESID 375 (K): HA 5.520 5.520 5.377 0.143 RESID 375 (K): C 173.600 173.600 174.384 -0.784 RESID 375 (K): CA 55.130 55.130 56.082 -0.952 RESID 375 (K): CB 39.040 39.040 37.487 1.553 RESID 375 (K): H 9.600 9.600 8.413 1.187 RESID 376 (V): N 116.620 116.620 121.647 -5.027 RESID 376 (V): HA 4.670 4.670 3.998 0.672 RESID 376 (V): C 172.040 172.040 173.058 -1.018 RESID 376 (V): CA 60.670 60.670 59.316 1.354 RESID 376 (V): CB 35.220 35.220 35.724 -0.504 RESID 376 (V): H 8.910 8.910 7.953 0.957 RESID 377 (F): N 120.920 120.920 123.564 -2.644 RESID 377 (F): HA 5.690 5.690 5.358 0.332 RESID 377 (F): CA 55.460 55.460 54.674 0.786 RESID 377 (F): CB 44.420 44.420 39.980 4.440 RESID 377 (F): H 8.560 8.560 7.428 1.132 RESID 378 (V): N 108.500 108.500 115.824 -7.324 RESID 378 (V): HA 4.150 4.150 4.599 -0.449 RESID 378 (V): CA 58.140 58.140 59.637 -1.497 RESID 378 (V): CB 33.750 33.750 34.329 -0.579 RESID 378 (V): H 8.320 8.320 8.755 -0.435 RESID 379 (G): CA 41.340 41.340 44.615 -3.275 RESID 380 (Y): HA 4.010 4.010 4.248 -0.238 RESID 380 (Y): CA 59.880 59.880 60.819 -0.939 RESID 380 (Y): CB 37.860 37.860 39.286 -1.426 RESID 381 (N): HA 4.250 4.250 4.408 -0.158 RESID 381 (N): CA 54.170 54.170 52.029 2.141 RESID 381 (N): CB 37.810 37.810 36.611 1.199 RESID 382 (S): HA 4.140 4.140 4.631 -0.491 RESID 382 (S): C 172.760 172.760 174.029 -1.269 RESID 382 (S): CA 58.610 58.610 56.844 1.766 RESID 382 (S): CB 64.620 64.620 65.222 -0.601 RESID 383 (T): N 106.230 106.230 117.685 -11.455 RESID 383 (T): HA 4.730 4.730 4.441 0.289 RESID 383 (T): C 176.030 176.030 175.716 0.314 RESID 383 (T): CA 60.120 60.120 62.536 -2.416 RESID 383 (T): CB 72.950 72.950 69.636 3.314 RESID 383 (T): H 7.710 7.710 8.468 -0.758 RESID 384 (G): N 108.400 108.400 107.213 1.187 RESID 384 (G): C 175.920 175.920 173.369 2.551 RESID 384 (G): CA 47.150 47.150 45.565 1.585 RESID 384 (G): H 8.840 8.840 8.793 0.047 RESID 385 (A): N 129.610 129.610 121.852 7.758 RESID 385 (A): HA 4.110 4.110 4.367 -0.257 RESID 385 (A): C 179.670 179.670 178.525 1.145 RESID 385 (A): CA 54.310 54.310 53.138 1.172 RESID 385 (A): CB 18.100 18.100 20.065 -1.965 RESID 385 (A): H 9.310 9.310 7.419 1.891 RESID 386 (E): N 121.720 121.720 120.578 1.142 RESID 386 (E): HA 4.110 4.110 4.135 -0.025 RESID 386 (E): C 175.960 175.960 178.881 -2.921 RESID 386 (E): CA 62.450 62.450 59.773 2.677 RESID 386 (E): CB 29.830 29.830 29.267 0.563 RESID 386 (E): H 8.140 8.140 8.332 -0.192 RESID 387 (L): N 122.820 122.820 120.842 1.978 RESID 387 (L): HA 4.140 4.140 4.255 -0.115 RESID 387 (L): C 179.580 179.580 178.548 1.032 RESID 387 (L): CA 56.900 56.900 57.624 -0.724 RESID 387 (L): CB 40.270 40.270 41.807 -1.537 RESID 387 (L): H 6.570 6.570 7.817 -1.247 RESID 388 (R): N 119.950 119.950 118.353 1.597 RESID 388 (R): HA 4.090 4.090 4.108 -0.018 RESID 388 (R): C 177.240 177.240 177.721 -0.481 RESID 388 (R): CA 59.220 59.220 58.631 0.589 RESID 388 (R): CB 29.990 29.990 29.807 0.183 RESID 388 (R): H 8.120 8.120 8.035 0.085 RESID 389 (H): N 118.040 118.040 118.157 -0.117 RESID 389 (H): HA 4.560 4.560 5.105 -0.545 RESID 389 (H): CA 57.520 57.520 56.502 1.018 RESID 389 (H): CB 32.980 32.980 30.955 2.025 RESID 389 (H): H 7.510 7.510 7.867 -0.357 RESID 390 (W): N 118.700 118.700 122.402 -3.702 RESID 390 (W): HA 4.010 4.010 4.444 -0.434 RESID 390 (W): C 176.900 176.900 178.173 -1.273 RESID 390 (W): CA 60.240 60.240 61.225 -0.985 RESID 390 (W): CB 30.800 30.800 29.857 0.943 RESID 390 (W): H 7.650 7.650 8.583 -0.933 RESID 391 (S): N 113.110 113.110 113.923 -0.813 RESID 391 (S): HA 4.010 4.010 4.424 -0.414 RESID 391 (S): C 177.460 177.460 173.578 3.882 RESID 391 (S): CA 61.970 61.970 59.821 2.149 RESID 391 (S): CB 62.490 62.490 62.574 -0.084 RESID 391 (S): H 9.060 9.060 8.213 0.847 RESID 392 (D): N 123.980 123.980 119.283 4.697 RESID 392 (D): HA 4.380 4.380 4.671 -0.291 RESID 392 (D): C 178.830 178.830 175.876 2.954 RESID 392 (D): CA 57.570 57.570 55.331 2.239 RESID 392 (D): CB 40.040 40.040 42.146 -2.106 RESID 392 (D): H 8.870 8.870 8.343 0.527 RESID 393 (M): N 121.910 121.910 119.625 2.285 RESID 393 (M): HA 3.970 3.970 4.597 -0.627 RESID 393 (M): C 179.000 179.000 176.751 2.249 RESID 393 (M): CA 59.350 59.350 56.256 3.094 RESID 393 (M): CB 32.590 32.590 34.473 -1.883 RESID 393 (M): H 7.960 7.960 8.158 -0.198 RESID 394 (L): N 118.500 118.500 115.672 2.828 RESID 394 (L): HA 3.890 3.890 4.880 -0.990 RESID 394 (L): C 178.170 178.170 176.652 1.518 RESID 394 (L): CA 56.880 56.880 54.190 2.690 RESID 394 (L): CB 41.730 41.730 40.825 0.905 RESID 394 (L): H 7.610 7.610 7.383 0.227 RESID 395 (A): N 118.600 118.600 119.839 -1.239 RESID 395 (A): HA 4.220 4.220 4.079 0.141 RESID 395 (A): C 176.770 176.770 176.500 0.270 RESID 395 (A): CA 52.850 52.850 53.291 -0.441 RESID 395 (A): CB 19.460 19.460 19.232 0.228 RESID 395 (A): H 7.850 7.850 7.942 -0.092 RESID 396 (N): N 115.840 115.840 115.652 0.188 RESID 396 (N): HA 5.100 5.100 4.720 0.380 RESID 396 (N): CA 51.110 51.110 53.046 -1.936 RESID 396 (N): CB 40.740 40.740 38.674 2.066 RESID 396 (N): H 7.150 7.150 8.036 -0.886 RESID 397 (P): HA 4.750 4.750 4.504 0.246 RESID 397 (P): C 177.390 177.390 175.913 1.477 RESID 397 (P): CA 63.910 63.910 63.108 0.802 RESID 397 (P): CB 32.250 32.250 32.448 -0.198 RESID 398 (R): N 111.560 111.560 116.324 -4.764 RESID 398 (R): HA 3.530 3.530 4.810 -1.280 RESID 398 (R): C 174.880 174.880 175.534 -0.654 RESID 398 (R): CA 58.750 58.750 54.787 3.963 RESID 398 (R): CB 29.040 29.040 30.433 -1.393 RESID 398 (R): H 8.300 8.300 8.437 -0.137 RESID 399 (R): N 120.840 120.840 122.615 -1.775 RESID 399 (R): HA 4.800 4.800 4.646 0.154 RESID 399 (R): CA 53.050 53.050 52.468 0.582 RESID 399 (R): CB 31.420 31.420 30.349 1.071 RESID 399 (R): H 7.980 7.980 8.396 -0.416 RESID 400 (P): HA 4.810 4.810 4.663 0.147 RESID 400 (P): C 176.610 176.610 175.701 0.909 RESID 400 (P): CA 61.490 61.490 62.421 -0.931 RESID 400 (P): CB 43.560 43.560 31.511 12.049 RESID 401 (I): N 123.900 123.900 125.273 -1.373 RESID 401 (I): HA 4.530 4.530 4.205 0.325 RESID 401 (I): C 176.480 176.480 175.359 1.121 RESID 401 (I): CA 58.360 58.360 58.985 -0.625 RESID 401 (I): CB 39.250 39.250 37.325 1.925 RESID 401 (I): H 9.000 9.000 7.649 1.351 RESID 402 (A): N 137.830 137.830 131.199 6.631 RESID 402 (A): HA 4.920 4.920 4.461 0.459 RESID 402 (A): C 175.260 175.260 176.482 -1.222 RESID 402 (A): CA 51.090 51.090 51.873 -0.783 RESID 402 (A): CB 20.360 20.360 19.436 0.924 RESID 402 (A): H 9.560 9.560 8.694 0.866 RESID 403 (Q): N 119.730 119.730 124.981 -5.251 RESID 403 (Q): HA 4.020 4.020 4.471 -0.451 RESID 403 (Q): C 173.700 173.700 174.338 -0.638 RESID 403 (Q): CA 55.050 55.050 54.057 0.993 RESID 403 (Q): CB 32.660 32.660 32.266 0.394 RESID 403 (Q): H 7.620 7.620 8.637 -1.017 RESID 404 (W): N 123.420 123.420 123.269 0.151 RESID 404 (W): HA 4.510 4.510 5.206 -0.696 RESID 404 (W): C 176.280 176.280 175.765 0.515 RESID 404 (W): CA 57.880 57.880 54.990 2.890 RESID 404 (W): CB 30.110 30.110 31.279 -1.169 RESID 404 (W): H 8.310 8.310 7.767 0.543 RESID 405 (H): N 117.210 117.210 120.057 -2.847 RESID 405 (H): HA 4.810 4.810 4.818 -0.008 RESID 405 (H): C 173.490 173.490 174.038 -0.548 RESID 405 (H): CA 55.160 55.160 56.117 -0.957 RESID 405 (H): CB 33.410 33.410 33.248 0.162 RESID 405 (H): H 9.470 9.470 8.450 1.020 RESID 406 (T): N 122.780 122.780 119.863 2.917 RESID 406 (T): HA 4.840 4.840 4.479 0.361 RESID 406 (T): C 174.350 174.350 174.196 0.154 RESID 406 (T): CA 62.650 62.650 63.486 -0.836 RESID 406 (T): CB 70.330 70.330 69.198 1.132 RESID 406 (T): H 9.430 9.430 8.095 1.335 RESID 407 (L): N 124.890 124.890 124.573 0.317 RESID 407 (L): HA 3.910 3.910 4.389 -0.479 RESID 407 (L): C 175.480 175.480 176.039 -0.559 RESID 407 (L): CA 55.950 55.950 53.778 2.172 RESID 407 (L): CB 43.050 43.050 44.420 -1.370 RESID 407 (L): H 8.730 8.730 8.443 0.287 RESID 408 (Q): N 119.630 119.630 118.398 1.232 RESID 408 (Q): HA 4.680 4.680 4.717 -0.037 RESID 408 (Q): C 175.100 175.100 175.101 -0.001 RESID 408 (Q): CA 53.830 53.830 54.051 -0.221 RESID 408 (Q): CB 32.150 32.150 32.541 -0.391 RESID 408 (Q): H 8.470 8.470 8.747 -0.277 RESID 409 (V): N 119.820 119.820 116.770 3.050 RESID 409 (V): HA 3.850 3.850 4.314 -0.464 RESID 409 (V): C 178.020 178.020 176.943 1.077 RESID 409 (V): CA 63.130 63.130 60.934 2.196 RESID 409 (V): CB 32.500 32.500 33.439 -0.939 RESID 409 (V): H 8.410 8.410 8.339 0.071 RESID 410 (E): N 127.170 127.170 120.435 6.735 RESID 410 (E): HA 3.490 3.490 4.043 -0.553 RESID 410 (E): C 176.850 176.850 179.052 -2.202 RESID 410 (E): CA 60.610 60.610 59.632 0.978 RESID 410 (E): CB 29.530 29.530 28.769 0.761 RESID 410 (E): H 8.940 8.940 8.988 -0.048 RESID 411 (E): N 115.780 115.780 118.725 -2.945 RESID 411 (E): HA 3.950 3.950 4.090 -0.140 RESID 411 (E): C 179.050 179.050 179.267 -0.217 RESID 411 (E): CA 59.920 59.920 59.749 0.171 RESID 411 (E): CB 28.940 28.940 28.921 0.019 RESID 411 (E): H 9.070 9.070 8.927 0.143 RESID 412 (E): N 118.520 118.520 117.975 0.545 RESID 412 (E): HA 4.050 4.050 4.235 -0.185 RESID 412 (E): C 178.870 178.870 178.200 0.670 RESID 412 (E): CA 58.590 58.590 58.816 -0.226 RESID 412 (E): CB 29.190 29.190 29.653 -0.463 RESID 412 (E): H 7.080 7.080 7.642 -0.562 RESID 413 (V): N 121.110 121.110 119.760 1.350 RESID 413 (V): HA 3.680 3.680 4.089 -0.409 RESID 413 (V): C 177.970 177.970 177.275 0.695 RESID 413 (V): CA 66.140 66.140 64.351 1.789 RESID 413 (V): CB 31.620 31.620 32.330 -0.710 RESID 413 (V): H 7.550 7.550 7.346 0.204 RESID 414 (D): N 120.040 120.040 120.833 -0.793 RESID 414 (D): HA 4.020 4.020 4.318 -0.298 RESID 414 (D): C 178.910 178.910 178.022 0.888 RESID 414 (D): CA 57.620 57.620 57.938 -0.318 RESID 414 (D): CB 38.690 38.690 40.863 -2.173 RESID 414 (D): H 8.660 8.660 8.484 0.176 RESID 415 (A): N 121.010 121.010 120.146 0.864 RESID 415 (A): HA 4.020 4.020 4.242 -0.222 RESID 415 (A): C 179.930 179.930 178.451 1.479 RESID 415 (A): CA 54.820 54.820 54.141 0.680 RESID 415 (A): CB 17.910 17.910 18.610 -0.700 RESID 415 (A): H 7.270 7.270 7.495 -0.225 RESID 416 (M): N 116.980 116.980 116.429 0.551 RESID 416 (M): HA 4.150 4.150 4.354 -0.204 RESID 416 (M): C 177.990 177.990 177.547 0.443 RESID 416 (M): CA 57.600 57.600 55.857 1.743 RESID 416 (M): CB 33.140 33.140 33.701 -0.561 RESID 416 (M): H 7.410 7.410 7.372 0.038 RESID 417 (L): N 118.550 118.550 117.800 0.750 RESID 417 (L): HA 3.540 3.540 4.746 -1.206 RESID 417 (L): C 176.810 176.810 177.463 -0.653 RESID 417 (L): CA 55.670 55.670 55.938 -0.268 RESID 417 (L): CB 42.650 42.650 40.972 1.678 RESID 417 (L): H 7.560 7.560 7.824 -0.264 RESID 418 (A): N 119.940 119.940 123.265 -3.325 RESID 418 (A): HA 4.010 4.010 4.257 -0.247 RESID 418 (A): C 177.010 177.010 177.047 -0.037 RESID 418 (A): CA 52.310 52.310 51.657 0.652 RESID 418 (A): CB 18.700 18.700 17.338 1.361 RESID 418 (A): H 7.080 7.080 7.367 -0.287 RESID 419 (V): N 118.810 118.810 120.168 -1.358 RESID 419 (V): HA 3.840 3.840 3.736 0.104 RESID 419 (V): C 175.760 175.760 175.880 -0.120 RESID 419 (V): CA 62.930 62.930 63.479 -0.549 RESID 419 (V): CB 32.450 32.450 30.875 1.575 RESID 419 (V): H 7.560 7.560 8.056 -0.496 RESID 420 (K): N 126.620 126.620 124.434 2.186 RESID 420 (K): HA 4.260 4.260 4.160 0.100 RESID 420 (K): C 175.210 175.210 175.969 -0.759 RESID 420 (K): CA 56.050 56.050 57.027 -0.977 RESID 420 (K): CB 33.050 33.050 33.723 -0.673 RESID 420 (K): H 8.290 8.290 8.696 -0.406 N HA C CA CB H RESID 273 (L): 6.518 -0.348 -0.622 1.888 1.079 0.349 RESID 274 (G): -2.932 ----- -0.552 -0.307 ----- -0.406 RESID 275 (D): -9.153 0.346 0.573 -1.089 2.330 0.139 RESID 276 (I): -4.645 0.725 -0.366 -1.620 0.439 1.468 RESID 277 (C): 1.663 -0.221 0.272 -0.527 -1.618 -0.002 RESID 278 (F): -3.796 0.235 -1.207 -0.095 2.626 0.005 RESID 279 (S): -1.602 0.911 -1.023 -2.705 2.348 0.807 RESID 280 (L): -4.439 0.576 -1.029 -1.513 6.084 0.425 RESID 281 (R): -0.829 0.107 0.164 -0.156 1.018 0.239 RESID 282 (Y): 6.361 0.687 0.502 0.130 -3.295 1.380 RESID 283 (V): 3.654 -0.161 ----- -0.502 0.304 -0.810 RESID 284 (P): ----- -0.755 1.211 0.713 0.832 ----- RESID 285 (T): -0.871 -0.477 0.627 2.108 -0.309 -0.219 RESID 286 (A): -3.402 -0.114 0.162 -0.763 -0.329 -0.834 RESID 287 (G): -0.074 ----- 1.244 2.115 ----- -0.609 RESID 288 (K): 1.737 0.146 -0.014 0.805 -0.309 -0.390 RESID 289 (L): 10.835 0.942 -2.016 -1.491 2.102 0.295 RESID 290 (T): 5.390 0.280 -0.197 -0.125 1.442 1.559 RESID 291 (V): 1.151 0.672 -0.930 -2.072 2.737 0.724 RESID 292 (V): -1.095 -0.291 1.803 -0.145 0.088 0.468 RESID 293 (I): -3.182 -0.310 -0.916 -2.981 -2.916 0.711 RESID 294 (L): 1.337 -0.161 -1.637 0.957 -0.949 -0.072 RESID 295 (E): -0.210 -0.226 -2.353 0.147 -0.402 -0.227 RESID 296 (A): 1.281 0.895 -0.872 -0.936 0.234 0.644 RESID 297 (K): -3.143 0.592 -1.268 -0.666 5.632 0.413 RESID 298 (N): -0.930 -0.715 -0.982 0.306 -3.085 0.433 RESID 299 (L): -9.499 -0.018 -0.748 1.147 2.833 0.523 RESID 300 (K): -3.997 -0.380 -0.540 0.669 0.926 -0.891 RESID 301 (K): 0.916 -0.464 -1.344 -0.938 1.585 -0.529 RESID 302 (M): 2.756 0.135 0.548 -1.145 -0.598 -0.285 RESID 303 (D): 2.745 0.350 ----- -0.762 -0.536 0.209 RESID 304 (V): 2.166 -0.269 0.508 2.057 0.749 0.186 RESID 305 (G): 0.506 ----- -0.050 0.759 ----- 0.824 RESID 306 (G): 2.436 ----- 0.569 0.225 ----- 0.265 RESID 307 (L): 4.931 -0.191 ----- -0.366 -3.252 -0.064 RESID 308 (S): 1.959 -0.083 ----- -0.452 2.371 -1.156 RESID 309 (D): -0.228 0.564 ----- 0.277 0.162 0.151 RESID 310 (P): ----- 1.270 3.456 0.085 0.591 ----- RESID 311 (Y): -0.317 -0.004 -2.348 -2.279 0.696 0.969 RESID 312 (V): -2.091 -0.198 1.006 1.400 -2.784 0.645 RESID 313 (K): 7.268 -0.131 -0.536 0.399 -0.290 0.396 RESID 314 (I): 2.586 0.311 0.738 0.208 0.137 0.475 RESID 315 (H): -1.848 0.312 -1.010 0.024 2.494 0.070 RESID 316 (L): 3.313 -0.262 -0.449 -0.329 0.986 0.260 RESID 317 (M): 4.634 0.257 0.413 -1.433 -1.177 0.108 RESID 318 (Q): -2.962 -0.361 0.836 1.305 0.016 -0.403 RESID 319 (N): 1.212 -0.301 -0.837 0.685 -0.549 0.230 RESID 320 (G): 1.253 ----- -0.707 -0.236 ----- 0.282 RESID 321 (K): 0.347 -0.248 -0.233 0.179 -1.607 0.305 RESID 322 (R): -1.504 0.044 0.470 -0.663 -0.215 -0.109 RESID 323 (L): 1.815 -0.088 0.778 1.102 -0.634 0.582 RESID 324 (K): -3.283 0.094 -0.272 0.175 2.747 -0.106 RESID 325 (K): 0.212 0.657 -1.396 -0.484 1.793 0.001 RESID 326 (K): -1.614 -0.156 -0.241 -1.249 1.691 0.216 RESID 327 (K): -1.305 0.808 -0.306 -0.309 1.963 0.129 RESID 328 (T): -4.869 0.096 1.814 0.847 1.478 0.488 RESID 329 (T): -13.134 -0.511 0.361 0.598 0.877 0.348 RESID 330 (I): -5.014 0.191 1.785 1.367 -0.805 -0.408 RESID 331 (K): 1.552 0.210 -2.716 -3.872 -1.358 -0.976 RESID 332 (K): -5.315 0.416 0.457 -1.284 0.703 -0.474 RESID 333 (N): 4.713 -0.196 -0.163 -0.572 0.388 0.471 RESID 334 (T): -0.505 -0.023 -3.841 -0.073 -2.938 0.993 RESID 335 (L): -1.367 -0.142 -2.307 -3.148 -2.283 0.003 RESID 336 (N): -1.226 0.030 ----- 0.847 1.583 0.592 RESID 337 (P): ----- -0.229 -1.845 -0.809 1.652 ----- RESID 338 (Y): -5.438 -0.434 0.743 0.965 -1.554 -0.026 RESID 339 (Y): -4.867 0.289 1.336 0.287 -1.232 0.510 RESID 340 (N): 0.789 -0.603 -0.735 -0.120 0.192 0.091 RESID 341 (E): -3.963 -0.403 -1.987 0.444 -0.069 -0.535 RESID 342 (S): 0.471 -0.169 -0.675 -0.629 1.395 -0.522 RESID 343 (F): -3.315 -0.150 -1.597 -0.509 3.419 -0.178 RESID 344 (S): -3.930 0.143 -1.043 -0.694 1.594 -0.506 RESID 345 (F): -5.480 -0.016 0.268 0.221 1.847 0.603 RESID 346 (E): -4.261 0.629 0.944 0.324 0.707 0.310 RESID 347 (V): 6.818 -0.041 ----- 1.177 2.151 1.000 RESID 348 (P): ----- 0.055 -0.723 -0.470 1.177 ----- RESID 349 (F): 5.045 0.656 0.811 0.448 1.287 0.910 RESID 350 (E): -2.685 -0.136 -1.112 0.804 0.530 1.163 RESID 351 (Q): -2.220 0.040 0.188 -0.796 1.520 0.348 RESID 352 (I): -0.525 -0.066 -0.749 -2.462 -0.024 -0.238 RESID 353 (Q): 0.921 -0.283 1.285 2.081 -0.489 0.372 RESID 354 (K): -1.475 -0.337 0.663 -0.596 0.547 0.101 RESID 355 (V): -0.543 0.094 1.285 0.739 -1.344 -0.454 RESID 356 (Q): -3.750 -0.431 0.598 -0.379 -1.179 0.314 RESID 357 (V): -5.118 -0.060 0.344 0.815 -2.323 -0.731 RESID 358 (V): 0.758 -0.778 0.637 1.946 -2.560 -0.036 RESID 359 (V): 0.237 0.204 -1.737 0.324 2.693 0.098 RESID 360 (T): 0.129 0.294 -0.850 0.110 1.873 -0.252 RESID 361 (V): -1.868 0.535 0.144 -1.120 -0.580 0.200 RESID 362 (L): 0.601 -0.299 -0.873 2.562 -2.213 -0.090 RESID 363 (D): -0.905 -0.409 1.645 -0.623 -0.370 0.358 RESID 364 (Y): 6.900 -0.385 0.608 3.940 0.783 1.205 RESID 365 (D): 9.220 0.170 -3.365 -2.962 0.701 -0.584 RESID 366 (K): -3.827 -0.143 0.493 1.055 2.154 -0.870 RESID 367 (I): 3.788 0.323 0.239 -1.513 2.687 -0.658 RESID 368 (G): 4.947 ----- 0.295 -1.217 ----- 0.590 RESID 369 (K): -1.610 -0.403 0.726 -0.091 -1.757 -0.083 RESID 370 (N): 1.062 0.090 ----- 0.435 -3.288 -0.048 RESID 371 (D): 4.178 -0.068 ----- 0.700 -0.763 0.241 RESID 372 (A): 4.220 -0.016 -0.046 -0.161 0.239 0.320 RESID 373 (I): 5.930 -0.305 -0.193 3.692 -0.044 1.367 RESID 374 (G): -5.980 ----- -1.397 0.784 ----- -0.164 RESID 375 (K): 0.108 0.143 -0.784 -0.952 1.553 1.187 RESID 376 (V): -5.027 0.672 -1.018 1.354 -0.504 0.957 RESID 377 (F): -2.644 0.332 ----- 0.786 4.440 1.132 RESID 378 (V): -7.324 -0.449 ----- -1.497 -0.579 -0.435 RESID 379 (G): ----- ----- ----- -3.275 ----- ----- RESID 380 (Y): ----- -0.238 ----- -0.939 -1.426 ----- RESID 381 (N): ----- -0.158 ----- 2.141 1.199 ----- RESID 382 (S): ----- -0.491 -1.269 1.766 -0.601 ----- RESID 383 (T): -11.455 0.289 0.314 -2.416 3.314 -0.758 RESID 384 (G): 1.187 ----- 2.551 1.585 ----- 0.047 RESID 385 (A): 7.758 -0.257 1.145 1.172 -1.965 1.891 RESID 386 (E): 1.142 -0.025 -2.921 2.677 0.563 -0.192 RESID 387 (L): 1.978 -0.115 1.032 -0.724 -1.537 -1.247 RESID 388 (R): 1.597 -0.018 -0.481 0.589 0.183 0.085 RESID 389 (H): -0.117 -0.545 ----- 1.018 2.025 -0.357 RESID 390 (W): -3.702 -0.434 -1.273 -0.985 0.943 -0.933 RESID 391 (S): -0.813 -0.414 3.882 2.149 -0.084 0.847 RESID 392 (D): 4.697 -0.291 2.954 2.239 -2.106 0.527 RESID 393 (M): 2.285 -0.627 2.249 3.094 -1.883 -0.198 RESID 394 (L): 2.828 -0.990 1.518 2.690 0.905 0.227 RESID 395 (A): -1.239 0.141 0.270 -0.441 0.228 -0.092 RESID 396 (N): 0.188 0.380 ----- -1.936 2.066 -0.886 RESID 397 (P): ----- 0.246 1.477 0.802 -0.198 ----- RESID 398 (R): -4.764 -1.280 -0.654 3.963 -1.393 -0.137 RESID 399 (R): -1.775 0.154 ----- 0.582 1.071 -0.416 RESID 400 (P): ----- 0.147 0.909 -0.931 12.049 ----- RESID 401 (I): -1.373 0.325 1.121 -0.625 1.925 1.351 RESID 402 (A): 6.631 0.459 -1.222 -0.783 0.924 0.866 RESID 403 (Q): -5.251 -0.451 -0.638 0.993 0.394 -1.017 RESID 404 (W): 0.151 -0.696 0.515 2.890 -1.169 0.543 RESID 405 (H): -2.847 -0.008 -0.548 -0.957 0.162 1.020 RESID 406 (T): 2.917 0.361 0.154 -0.836 1.132 1.335 RESID 407 (L): 0.317 -0.479 -0.559 2.172 -1.370 0.287 RESID 408 (Q): 1.232 -0.037 -0.001 -0.221 -0.391 -0.277 RESID 409 (V): 3.050 -0.464 1.077 2.196 -0.939 0.071 RESID 410 (E): 6.735 -0.553 -2.202 0.978 0.761 -0.048 RESID 411 (E): -2.945 -0.140 -0.217 0.171 0.019 0.143 RESID 412 (E): 0.545 -0.185 0.670 -0.226 -0.463 -0.562 RESID 413 (V): 1.350 -0.409 0.695 1.789 -0.710 0.204 RESID 414 (D): -0.793 -0.298 0.888 -0.318 -2.173 0.176 RESID 415 (A): 0.864 -0.222 1.479 0.680 -0.700 -0.225 RESID 416 (M): 0.551 -0.204 0.443 1.743 -0.561 0.038 RESID 417 (L): 0.750 -1.206 -0.653 -0.268 1.678 -0.264 RESID 418 (A): -3.325 -0.247 -0.037 0.652 1.361 -0.287 RESID 419 (V): -1.358 0.104 -0.120 -0.549 1.575 -0.496 RESID 420 (K): 2.186 0.100 -0.759 -0.977 -0.673 -0.406 DATA CS_STAT_INFO N RMS: 3.917 ppm Count: 139 Average Difference: 0.157 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 158 Average Difference: 0.036 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 132 Average Difference: 0.077 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 149 Average Difference: -0.114 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.997 ppm Count: 140 Average Difference: -0.380 +/- 1.968 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 139 Average Difference: -0.132 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 121.662 2.138 RESID 272 (K): HA 4.190 4.190 4.033 0.157 RESID 272 (K): C 176.410 176.410 175.481 0.929 RESID 272 (K): CA 56.160 56.160 56.940 -0.780 RESID 272 (K): CB 31.950 31.950 31.173 0.777 RESID 272 (K): H 8.470 8.470 8.766 -0.296 RESID 273 (L): N 125.150 125.150 119.370 5.780 RESID 273 (L): HA 4.200 4.200 4.557 -0.357 RESID 273 (L): C 175.130 175.130 176.778 -1.648 RESID 273 (L): CA 55.940 55.940 55.497 0.443 RESID 273 (L): CB 43.330 43.330 43.791 -0.461 RESID 273 (L): H 8.610 8.610 8.541 0.069 RESID 274 (G): N 102.380 102.380 104.822 -2.442 RESID 274 (G): C 171.630 171.630 172.278 -0.648 RESID 274 (G): CA 44.480 44.480 44.868 -0.388 RESID 274 (G): H 7.170 7.170 7.868 -0.698 RESID 275 (D): N 116.430 116.430 123.702 -7.272 RESID 275 (D): HA 5.760 5.760 5.428 0.332 RESID 275 (D): C 174.880 174.880 174.586 0.294 RESID 275 (D): CA 53.160 53.160 54.174 -1.014 RESID 275 (D): CB 45.720 45.720 43.384 2.336 RESID 275 (D): H 8.500 8.500 8.427 0.073 RESID 276 (I): N 118.640 118.640 123.802 -5.162 RESID 276 (I): HA 5.220 5.220 4.384 0.836 RESID 276 (I): C 173.900 173.900 174.844 -0.944 RESID 276 (I): CA 58.730 58.730 60.041 -1.311 RESID 276 (I): CB 43.680 43.680 42.359 1.321 RESID 276 (I): H 9.930 9.930 8.057 1.873 RESID 277 (C): N 128.550 128.550 126.680 1.870 RESID 277 (C): HA 4.560 4.560 4.789 -0.229 RESID 277 (C): C 173.900 173.900 174.137 -0.237 RESID 277 (C): CA 56.340 56.340 56.477 -0.137 RESID 277 (C): CB 25.930 25.930 25.653 0.277 RESID 277 (C): H 8.920 8.920 8.789 0.131 RESID 278 (F): N 121.320 121.320 121.877 -0.557 RESID 278 (F): HA 5.330 5.330 4.911 0.419 RESID 278 (F): C 173.180 173.180 175.305 -2.125 RESID 278 (F): CA 54.720 54.720 55.098 -0.378 RESID 278 (F): CB 43.080 43.080 39.774 3.306 RESID 278 (F): H 7.650 7.650 6.918 0.732 RESID 279 (S): N 116.160 116.160 117.898 -1.738 RESID 279 (S): HA 5.870 5.870 5.049 0.821 RESID 279 (S): C 172.820 172.820 173.977 -1.157 RESID 279 (S): CA 54.990 54.990 57.827 -2.837 RESID 279 (S): CB 66.260 66.260 63.671 2.589 RESID 279 (S): H 9.920 9.920 9.194 0.726 RESID 280 (L): N 121.460 121.460 126.621 -5.161 RESID 280 (L): HA 5.100 5.100 4.569 0.531 RESID 280 (L): C 174.900 174.900 175.785 -0.885 RESID 280 (L): CA 53.020 53.020 54.621 -1.601 RESID 280 (L): CB 46.790 46.790 41.179 5.611 RESID 280 (L): H 8.270 8.270 8.187 0.083 RESID 281 (R): N 120.480 120.480 119.332 1.148 RESID 281 (R): HA 4.740 4.740 4.692 0.048 RESID 281 (R): C 173.410 173.410 173.408 0.002 RESID 281 (R): CA 54.810 54.810 55.218 -0.408 RESID 281 (R): CB 34.560 34.560 32.630 1.930 RESID 281 (R): H 8.240 8.240 8.239 0.001 RESID 282 (Y): N 127.490 127.490 121.282 6.208 RESID 282 (Y): HA 5.490 5.490 4.783 0.707 RESID 282 (Y): C 174.270 174.270 173.682 0.588 RESID 282 (Y): CA 56.410 56.410 55.992 0.418 RESID 282 (Y): CB 39.740 39.740 42.994 -3.254 RESID 282 (Y): H 9.370 9.370 8.867 0.503 RESID 283 (V): N 127.660 127.660 123.808 3.852 RESID 283 (V): HA 4.240 4.240 4.388 -0.148 RESID 283 (V): CA 58.700 58.700 58.866 -0.166 RESID 283 (V): CB 32.450 32.450 31.700 0.750 RESID 283 (V): H 7.480 7.480 7.928 -0.448 RESID 284 (P): HA 3.780 3.780 4.255 -0.475 RESID 284 (P): C 178.150 178.150 177.322 0.828 RESID 284 (P): CA 65.540 65.540 64.768 0.772 RESID 284 (P): CB 32.360 32.360 31.682 0.678 RESID 285 (T): N 109.040 109.040 109.459 -0.419 RESID 285 (T): HA 3.850 3.850 4.291 -0.441 RESID 285 (T): C 174.880 174.880 174.310 0.570 RESID 285 (T): CA 64.490 64.490 62.614 1.876 RESID 285 (T): CB 68.150 68.150 68.036 0.114 RESID 285 (T): H 7.690 7.690 7.693 -0.003 RESID 286 (A): N 119.760 119.760 122.713 -2.953 RESID 286 (A): HA 4.380 4.380 4.484 -0.104 RESID 286 (A): C 177.040 177.040 177.033 0.007 RESID 286 (A): CA 51.450 51.450 52.123 -0.673 RESID 286 (A): CB 20.320 20.320 20.660 -0.340 RESID 286 (A): H 6.520 6.520 7.381 -0.861 RESID 287 (G): N 109.040 109.040 109.262 -0.222 RESID 287 (G): C 173.990 173.990 172.919 1.071 RESID 287 (G): CA 47.150 47.150 45.103 2.047 RESID 287 (G): H 7.690 7.690 8.323 -0.633 RESID 288 (K): N 117.030 117.030 115.527 1.503 RESID 288 (K): HA 4.890 4.890 5.062 -0.172 RESID 288 (K): C 173.910 173.910 174.215 -0.305 RESID 288 (K): CA 55.100 55.100 54.784 0.316 RESID 288 (K): CB 35.520 35.520 36.044 -0.524 RESID 288 (K): H 6.630 6.630 7.232 -0.602 RESID 289 (L): N 131.970 131.970 121.888 10.082 RESID 289 (L): HA 5.480 5.480 4.661 0.819 RESID 289 (L): C 174.750 174.750 176.276 -1.526 RESID 289 (L): CA 53.620 53.620 55.005 -1.385 RESID 289 (L): CB 45.840 45.840 44.062 1.778 RESID 289 (L): H 9.260 9.260 9.149 0.111 RESID 290 (T): N 124.180 124.180 117.530 6.650 RESID 290 (T): HA 5.260 5.260 5.134 0.126 RESID 290 (T): C 173.650 173.650 173.949 -0.299 RESID 290 (T): CA 62.070 62.070 61.958 0.112 RESID 290 (T): CB 70.920 70.920 69.558 1.361 RESID 290 (T): H 9.770 9.770 8.079 1.691 RESID 291 (V): N 129.970 129.970 128.326 1.644 RESID 291 (V): HA 5.010 5.010 4.282 0.728 RESID 291 (V): C 174.510 174.510 175.491 -0.981 RESID 291 (V): CA 59.970 59.970 62.343 -2.373 RESID 291 (V): CB 34.900 34.900 32.345 2.555 RESID 291 (V): H 9.510 9.510 8.320 1.190 RESID 292 (V): N 125.670 125.670 125.528 0.142 RESID 292 (V): HA 4.830 4.830 5.256 -0.426 RESID 292 (V): C 177.610 177.610 175.478 2.132 RESID 292 (V): CA 60.370 60.370 60.133 0.237 RESID 292 (V): CB 32.230 32.230 32.949 -0.719 RESID 292 (V): H 8.650 8.650 8.334 0.316 RESID 293 (I): N 125.630 125.630 128.494 -2.864 RESID 293 (I): HA 4.010 4.010 4.374 -0.364 RESID 293 (I): C 175.140 175.140 176.022 -0.882 RESID 293 (I): CA 58.560 58.560 61.434 -2.874 RESID 293 (I): CB 34.580 34.580 37.814 -3.234 RESID 293 (I): H 9.100 9.100 8.708 0.392 RESID 294 (L): N 130.570 130.570 129.218 1.352 RESID 294 (L): HA 4.110 4.110 4.367 -0.257 RESID 294 (L): C 175.250 175.250 176.869 -1.619 RESID 294 (L): CA 58.210 58.210 56.906 1.304 RESID 294 (L): CB 41.470 41.470 42.704 -1.234 RESID 294 (L): H 8.260 8.260 8.334 -0.074 RESID 295 (E): N 111.970 111.970 111.377 0.593 RESID 295 (E): HA 5.050 5.050 5.172 -0.122 RESID 295 (E): C 172.250 172.250 174.335 -2.085 RESID 295 (E): CA 54.970 54.970 55.066 -0.096 RESID 295 (E): CB 32.990 32.990 33.410 -0.419 RESID 295 (E): H 7.490 7.490 7.628 -0.138 RESID 296 (A): N 121.530 121.530 120.830 0.700 RESID 296 (A): HA 5.550 5.550 4.750 0.800 RESID 296 (A): C 174.560 174.560 175.362 -0.802 RESID 296 (A): CA 50.780 50.780 51.026 -0.246 RESID 296 (A): CB 22.690 22.690 22.816 -0.126 RESID 296 (A): H 9.170 9.170 8.706 0.464 RESID 297 (K): N 116.690 116.690 120.204 -3.514 RESID 297 (K): HA 5.380 5.380 4.770 0.610 RESID 297 (K): C 174.200 174.200 175.533 -1.333 RESID 297 (K): CA 54.970 54.970 55.600 -0.630 RESID 297 (K): CB 37.660 37.660 32.463 5.197 RESID 297 (K): H 9.190 9.190 8.432 0.758 RESID 298 (N): N 115.540 115.540 118.019 -2.479 RESID 298 (N): HA 4.150 4.150 4.742 -0.592 RESID 298 (N): C 173.850 173.850 175.574 -1.724 RESID 298 (N): CA 53.600 53.600 54.030 -0.430 RESID 298 (N): CB 37.000 37.000 39.891 -2.891 RESID 298 (N): H 8.640 8.640 8.235 0.405 RESID 299 (L): N 114.360 114.360 124.747 -10.387 RESID 299 (L): HA 4.500 4.500 4.486 0.014 RESID 299 (L): C 174.750 174.750 175.882 -1.132 RESID 299 (L): CA 55.010 55.010 54.486 0.524 RESID 299 (L): CB 42.820 42.820 39.671 3.149 RESID 299 (L): H 8.210 8.210 8.229 -0.019 RESID 300 (K): N 119.660 119.660 124.361 -4.701 RESID 300 (K): HA 3.900 3.900 4.279 -0.379 RESID 300 (K): C 175.130 175.130 175.796 -0.666 RESID 300 (K): CA 56.630 56.630 55.198 1.432 RESID 300 (K): CB 35.060 35.060 32.981 2.079 RESID 300 (K): H 6.830 6.830 8.372 -1.542 RESID 301 (K): N 124.550 124.550 119.523 5.027 RESID 301 (K): HA 3.760 3.760 4.211 -0.451 RESID 301 (K): C 175.590 175.590 176.862 -1.272 RESID 301 (K): CA 56.900 56.900 57.364 -0.464 RESID 301 (K): CB 32.990 32.990 30.977 2.013 RESID 301 (K): H 8.060 8.060 8.479 -0.419 RESID 302 (M): N 122.790 122.790 119.929 2.861 RESID 302 (M): HA 4.720 4.720 4.520 0.200 RESID 302 (M): C 176.510 176.510 176.530 -0.020 RESID 302 (M): CA 53.860 53.860 55.836 -1.976 RESID 302 (M): CB 32.590 32.590 32.843 -0.253 RESID 302 (M): H 7.970 7.970 8.267 -0.297 RESID 303 (D): N 124.630 124.630 121.025 3.605 RESID 303 (D): HA 5.030 5.030 4.791 0.239 RESID 303 (D): CA 52.810 52.810 53.267 -0.457 RESID 303 (D): CB 41.950 41.950 43.273 -1.323 RESID 303 (D): H 8.080 8.080 7.937 0.143 RESID 304 (V): N 125.910 125.910 124.098 1.812 RESID 304 (V): HA 3.690 3.690 4.110 -0.420 RESID 304 (V): C 176.820 176.820 176.131 0.689 RESID 304 (V): CA 64.750 64.750 62.784 1.966 RESID 304 (V): CB 31.120 31.120 30.118 1.002 RESID 304 (V): H 8.760 8.760 8.546 0.214 RESID 305 (G): N 115.560 115.560 115.088 0.472 RESID 305 (G): C 174.160 174.160 174.463 -0.303 RESID 305 (G): CA 45.740 45.740 44.676 1.063 RESID 305 (G): H 8.830 8.830 8.084 0.746 RESID 306 (G): N 109.040 109.040 109.176 -0.136 RESID 306 (G): C 173.030 173.030 173.104 -0.074 RESID 306 (G): CA 45.040 45.040 44.298 0.742 RESID 306 (G): H 7.690 7.690 8.399 -0.709 RESID 307 (L): N 124.610 124.610 118.911 5.699 RESID 307 (L): HA 4.580 4.580 4.730 -0.150 RESID 307 (L): CA 53.470 53.470 53.788 -0.318 RESID 307 (L): CB 42.060 42.060 45.384 -3.324 RESID 307 (L): H 8.410 8.410 8.516 -0.106 RESID 308 (S): N 115.270 115.270 113.117 2.153 RESID 308 (S): HA 4.490 4.490 4.582 -0.092 RESID 308 (S): CA 57.250 57.250 57.877 -0.627 RESID 308 (S): CB 68.290 68.290 65.901 2.389 RESID 308 (S): H 7.080 7.080 8.319 -1.239 RESID 309 (D): N 121.280 121.280 121.445 -0.165 RESID 309 (D): HA 5.880 5.880 5.268 0.612 RESID 309 (D): CA 52.000 52.000 51.727 0.272 RESID 309 (D): CB 42.350 42.350 42.774 -0.424 RESID 309 (D): H 9.270 9.270 9.021 0.249 RESID 310 (P): HA 5.680 5.680 4.635 1.045 RESID 310 (P): C 179.050 179.050 175.789 3.261 RESID 310 (P): CA 62.970 62.970 62.441 0.529 RESID 310 (P): CB 32.940 32.940 32.438 0.502 RESID 311 (Y): N 122.860 122.860 123.762 -0.902 RESID 311 (Y): HA 4.740 4.740 4.693 0.047 RESID 311 (Y): C 170.780 170.780 173.395 -2.615 RESID 311 (Y): CA 55.640 55.640 57.636 -1.996 RESID 311 (Y): CB 41.950 41.950 41.742 0.208 RESID 311 (Y): H 9.130 9.130 8.307 0.823 RESID 312 (V): N 120.460 120.460 121.201 -0.741 RESID 312 (V): HA 4.840 4.840 5.075 -0.235 RESID 312 (V): C 174.430 174.430 173.333 1.097 RESID 312 (V): CA 60.110 60.110 58.917 1.193 RESID 312 (V): CB 33.430 33.430 35.853 -2.423 RESID 312 (V): H 8.570 8.570 7.968 0.602 RESID 313 (K): N 125.500 125.500 118.282 7.218 RESID 313 (K): HA 4.840 4.840 5.014 -0.174 RESID 313 (K): C 174.300 174.300 174.647 -0.347 RESID 313 (K): CA 54.680 54.680 54.081 0.599 RESID 313 (K): CB 36.140 36.140 36.589 -0.449 RESID 313 (K): H 9.050 9.050 8.688 0.362 RESID 314 (I): N 123.760 123.760 121.159 2.601 RESID 314 (I): HA 4.780 4.780 4.508 0.272 RESID 314 (I): C 174.700 174.700 173.976 0.724 RESID 314 (I): CA 60.050 60.050 59.807 0.243 RESID 314 (I): CB 41.800 41.800 41.554 0.246 RESID 314 (I): H 8.770 8.770 8.301 0.469 RESID 315 (H): N 122.820 122.820 123.461 -0.641 RESID 315 (H): HA 5.340 5.340 4.986 0.354 RESID 315 (H): C 173.540 173.540 174.137 -0.597 RESID 315 (H): CA 54.590 54.590 54.719 -0.129 RESID 315 (H): CB 34.280 34.280 33.903 0.377 RESID 315 (H): H 9.070 9.070 9.066 0.004 RESID 316 (L): N 124.780 124.780 118.730 6.050 RESID 316 (L): HA 4.760 4.760 5.247 -0.486 RESID 316 (L): C 174.720 174.720 175.584 -0.864 RESID 316 (L): CA 53.480 53.480 53.738 -0.258 RESID 316 (L): CB 44.010 44.010 43.604 0.406 RESID 316 (L): H 8.350 8.350 8.129 0.221 RESID 317 (M): N 125.550 125.550 121.767 3.783 RESID 317 (M): HA 5.360 5.360 4.855 0.505 RESID 317 (M): C 174.720 174.720 175.655 -0.935 RESID 317 (M): CA 53.490 53.490 53.118 0.372 RESID 317 (M): CB 35.800 35.800 30.488 5.312 RESID 317 (M): H 9.240 9.240 8.912 0.328 RESID 318 (Q): N 118.130 118.130 124.338 -6.208 RESID 318 (Q): HA 4.350 4.350 4.393 -0.043 RESID 318 (Q): C 175.850 175.850 176.115 -0.265 RESID 318 (Q): CA 56.330 56.330 56.380 -0.050 RESID 318 (Q): CB 32.240 32.240 29.231 3.009 RESID 318 (Q): H 8.510 8.510 8.189 0.321 RESID 319 (N): N 127.590 127.590 125.291 2.299 RESID 319 (N): HA 4.250 4.250 4.235 0.015 RESID 319 (N): C 174.650 174.650 175.073 -0.423 RESID 319 (N): CA 54.180 54.180 53.475 0.705 RESID 319 (N): CB 37.640 37.640 38.015 -0.375 RESID 319 (N): H 9.430 9.430 9.386 0.044 RESID 320 (G): N 104.030 104.030 103.052 0.978 RESID 320 (G): C 173.160 173.160 173.763 -0.603 RESID 320 (G): CA 45.480 45.480 45.619 -0.139 RESID 320 (G): H 8.950 8.950 8.091 0.859 RESID 321 (K): N 120.220 120.220 120.598 -0.378 RESID 321 (K): HA 4.400 4.400 4.605 -0.205 RESID 321 (K): C 175.370 175.370 175.202 0.168 RESID 321 (K): CA 54.340 54.340 54.457 -0.117 RESID 321 (K): CB 34.230 34.230 35.319 -1.089 RESID 321 (K): H 7.650 7.650 7.607 0.043 RESID 322 (R): N 123.540 123.540 125.070 -1.530 RESID 322 (R): HA 4.410 4.410 4.526 -0.116 RESID 322 (R): C 175.650 175.650 175.955 -0.305 RESID 322 (R): CA 56.620 56.620 57.114 -0.494 RESID 322 (R): CB 29.960 29.960 29.662 0.298 RESID 322 (R): H 8.700 8.700 8.748 -0.048 RESID 323 (L): N 127.220 127.220 127.025 0.195 RESID 323 (L): HA 4.350 4.350 4.340 0.010 RESID 323 (L): C 177.380 177.380 176.672 0.708 RESID 323 (L): CA 56.230 56.230 55.931 0.299 RESID 323 (L): CB 42.950 42.950 43.108 -0.158 RESID 323 (L): H 9.270 9.270 8.779 0.491 RESID 324 (K): N 115.210 115.210 116.065 -0.855 RESID 324 (K): HA 4.670 4.670 4.672 -0.002 RESID 324 (K): C 174.480 174.480 174.259 0.221 RESID 324 (K): CA 54.460 54.460 54.719 -0.259 RESID 324 (K): CB 37.580 37.580 36.374 1.206 RESID 324 (K): H 7.410 7.410 7.760 -0.350 RESID 325 (K): N 122.420 122.420 119.015 3.405 RESID 325 (K): HA 5.320 5.320 4.623 0.697 RESID 325 (K): C 174.700 174.700 175.918 -1.218 RESID 325 (K): CA 54.970 54.970 54.972 -0.002 RESID 325 (K): CB 35.730 35.730 34.075 1.655 RESID 325 (K): H 8.470 8.470 8.295 0.175 RESID 326 (K): N 122.740 122.740 124.027 -1.287 RESID 326 (K): HA 4.630 4.630 4.678 -0.048 RESID 326 (K): C 174.330 174.330 174.784 -0.454 RESID 326 (K): CA 53.560 53.560 54.387 -0.827 RESID 326 (K): CB 37.960 37.960 36.650 1.310 RESID 326 (K): H 8.850 8.850 8.926 -0.076 RESID 327 (K): N 118.070 118.070 120.120 -2.050 RESID 327 (K): HA 5.380 5.380 4.640 0.740 RESID 327 (K): C 174.810 174.810 174.193 0.617 RESID 327 (K): CA 55.120 55.120 55.611 -0.491 RESID 327 (K): CB 36.900 36.900 35.368 1.532 RESID 327 (K): H 8.310 8.310 8.567 -0.257 RESID 328 (T): N 110.590 110.590 115.177 -4.587 RESID 328 (T): HA 4.850 4.850 4.573 0.277 RESID 328 (T): C 175.550 175.550 172.846 2.704 RESID 328 (T): CA 60.950 60.950 60.722 0.228 RESID 328 (T): CB 73.290 73.290 71.037 2.253 RESID 328 (T): H 8.650 8.650 7.971 0.679 RESID 329 (T): N 109.520 109.520 123.248 -13.728 RESID 329 (T): HA 4.120 4.120 4.346 -0.226 RESID 329 (T): C 173.570 173.570 173.442 0.128 RESID 329 (T): CA 62.710 62.710 62.972 -0.262 RESID 329 (T): CB 70.920 70.920 68.926 1.994 RESID 329 (T): H 9.420 9.420 8.153 1.267 RESID 330 (I): N 119.070 119.070 125.109 -6.039 RESID 330 (I): HA 4.230 4.230 3.825 0.405 RESID 330 (I): C 177.050 177.050 175.529 1.521 RESID 330 (I): CA 61.060 61.060 59.666 1.394 RESID 330 (I): CB 40.200 40.200 40.022 0.178 RESID 330 (I): H 8.060 8.060 8.121 -0.061 RESID 331 (K): N 127.440 127.440 125.057 2.383 RESID 331 (K): HA 4.620 4.620 4.310 0.310 RESID 331 (K): C 174.080 174.080 176.413 -2.333 RESID 331 (K): CA 52.170 52.170 56.707 -4.537 RESID 331 (K): CB 31.610 31.610 33.067 -1.457 RESID 331 (K): H 7.970 7.970 8.659 -0.689 RESID 332 (K): N 118.220 118.220 121.558 -3.338 RESID 332 (K): HA 4.630 4.630 4.294 0.336 RESID 332 (K): C 177.270 177.270 177.291 -0.021 RESID 332 (K): CA 55.310 55.310 56.186 -0.876 RESID 332 (K): CB 33.550 33.550 33.275 0.275 RESID 332 (K): H 8.000 8.000 8.329 -0.329 RESID 333 (N): N 122.920 122.920 117.391 5.529 RESID 333 (N): HA 4.250 4.250 4.470 -0.220 RESID 333 (N): C 173.470 173.470 173.998 -0.528 RESID 333 (N): CA 54.030 54.030 54.542 -0.512 RESID 333 (N): CB 37.910 37.910 37.603 0.306 RESID 333 (N): H 9.710 9.710 9.241 0.469 RESID 334 (T): N 112.090 112.090 106.973 5.117 RESID 334 (T): HA 4.600 4.600 4.616 -0.016 RESID 334 (T): C 170.000 170.000 173.557 -3.557 RESID 334 (T): CA 60.580 60.580 59.913 0.667 RESID 334 (T): CB 68.600 68.600 71.975 -3.374 RESID 334 (T): H 8.630 8.630 7.730 0.900 RESID 335 (L): N 121.880 121.880 120.026 1.854 RESID 335 (L): HA 4.500 4.500 4.984 -0.484 RESID 335 (L): C 173.970 173.970 176.367 -2.397 RESID 335 (L): CA 52.790 52.790 54.961 -2.171 RESID 335 (L): CB 40.560 40.560 43.008 -2.448 RESID 335 (L): H 8.530 8.530 8.433 0.097 RESID 336 (N): N 115.420 115.420 117.958 -2.538 RESID 336 (N): HA 5.500 5.500 5.389 0.111 RESID 336 (N): CA 51.190 51.190 50.418 0.772 RESID 336 (N): CB 41.620 41.620 40.313 1.307 RESID 336 (N): H 8.540 8.540 7.946 0.594 RESID 337 (P): HA 4.170 4.170 4.371 -0.201 RESID 337 (P): C 173.480 173.480 175.386 -1.906 RESID 337 (P): CA 62.710 62.710 63.494 -0.784 RESID 337 (P): CB 32.610 32.610 31.314 1.296 RESID 338 (Y): N 120.550 120.550 125.856 -5.306 RESID 338 (Y): HA 4.470 4.470 4.704 -0.234 RESID 338 (Y): C 174.390 174.390 173.310 1.080 RESID 338 (Y): CA 57.740 57.740 56.971 0.769 RESID 338 (Y): CB 40.530 40.530 42.102 -1.572 RESID 338 (Y): H 8.060 8.060 8.062 -0.002 RESID 339 (Y): N 122.140 122.140 126.280 -4.140 RESID 339 (Y): HA 4.400 4.400 3.880 0.520 RESID 339 (Y): C 175.190 175.190 173.762 1.428 RESID 339 (Y): CA 59.040 59.040 58.446 0.594 RESID 339 (Y): CB 40.290 40.290 41.513 -1.223 RESID 339 (Y): H 8.080 8.080 7.718 0.362 RESID 340 (N): N 120.260 120.260 119.545 0.715 RESID 340 (N): HA 4.080 4.080 4.540 -0.460 RESID 340 (N): C 173.510 173.510 174.207 -0.697 RESID 340 (N): CA 53.960 53.960 53.926 0.034 RESID 340 (N): CB 37.450 37.450 37.823 -0.373 RESID 340 (N): H 8.130 8.130 7.879 0.251 RESID 341 (E): N 117.370 117.370 121.079 -3.709 RESID 341 (E): HA 4.300 4.300 4.588 -0.288 RESID 341 (E): C 173.000 173.000 174.911 -1.911 RESID 341 (E): CA 55.470 55.470 54.480 0.990 RESID 341 (E): CB 33.320 33.320 33.163 0.157 RESID 341 (E): H 7.530 7.530 8.033 -0.503 RESID 342 (S): N 117.330 117.330 116.036 1.294 RESID 342 (S): HA 4.740 4.740 5.008 -0.268 RESID 342 (S): C 172.930 172.930 173.527 -0.597 RESID 342 (S): CA 56.810 56.810 57.193 -0.383 RESID 342 (S): CB 64.720 64.720 64.276 0.444 RESID 342 (S): H 8.010 8.010 8.309 -0.299 RESID 343 (F): N 123.520 123.520 124.263 -0.743 RESID 343 (F): HA 4.480 4.480 4.740 -0.260 RESID 343 (F): C 173.480 173.480 175.249 -1.769 RESID 343 (F): CA 57.280 57.280 57.173 0.107 RESID 343 (F): CB 43.130 43.130 40.812 2.318 RESID 343 (F): H 8.780 8.780 8.789 -0.009 RESID 344 (S): N 116.700 116.700 119.891 -3.191 RESID 344 (S): HA 5.480 5.480 5.173 0.307 RESID 344 (S): C 172.170 172.170 173.766 -1.596 RESID 344 (S): CA 57.210 57.210 57.810 -0.600 RESID 344 (S): CB 66.140 66.140 64.537 1.603 RESID 344 (S): H 8.430 8.430 8.972 -0.542 RESID 345 (F): N 119.990 119.990 122.275 -2.285 RESID 345 (F): HA 4.800 4.800 4.665 0.135 RESID 345 (F): C 173.440 173.440 173.492 -0.052 RESID 345 (F): CA 56.080 56.080 56.127 -0.047 RESID 345 (F): CB 43.520 43.520 42.138 1.382 RESID 345 (F): H 9.440 9.440 8.602 0.838 RESID 346 (E): N 124.120 124.120 128.816 -4.696 RESID 346 (E): HA 4.890 4.890 4.452 0.438 RESID 346 (E): C 175.510 175.510 175.161 0.349 RESID 346 (E): CA 55.880 55.880 55.688 0.192 RESID 346 (E): CB 29.220 29.220 28.616 0.605 RESID 346 (E): H 9.000 9.000 8.879 0.121 RESID 347 (V): N 125.140 125.140 118.793 6.347 RESID 347 (V): HA 4.390 4.390 4.567 -0.177 RESID 347 (V): CA 59.350 59.350 58.204 1.146 RESID 347 (V): CB 35.710 35.710 34.113 1.597 RESID 347 (V): H 8.470 8.470 7.663 0.807 RESID 348 (P): HA 4.550 4.550 4.587 -0.037 RESID 348 (P): C 177.330 177.330 178.147 -0.817 RESID 348 (P): CA 62.850 62.850 63.065 -0.215 RESID 348 (P): CB 32.870 32.870 31.841 1.028 RESID 349 (F): N 125.590 125.590 120.396 5.194 RESID 349 (F): HA 4.610 4.610 3.753 0.857 RESID 349 (F): C 177.630 177.630 176.930 0.700 RESID 349 (F): CA 61.050 61.050 61.125 -0.075 RESID 349 (F): CB 38.960 38.960 37.587 1.373 RESID 349 (F): H 9.250 9.250 8.150 1.100 RESID 350 (E): N 116.260 116.260 117.930 -1.670 RESID 350 (E): HA 3.870 3.870 4.044 -0.174 RESID 350 (E): C 176.960 176.960 176.638 0.322 RESID 350 (E): CA 58.870 58.870 57.822 1.048 RESID 350 (E): CB 28.590 28.590 27.893 0.697 RESID 350 (E): H 9.120 9.120 8.144 0.976 RESID 351 (Q): N 116.390 116.390 118.067 -1.677 RESID 351 (Q): HA 4.300 4.300 4.335 -0.035 RESID 351 (Q): C 177.670 177.670 177.323 0.347 RESID 351 (Q): CA 55.020 55.020 55.207 -0.187 RESID 351 (Q): CB 30.360 30.360 29.244 1.117 RESID 351 (Q): H 8.080 8.080 7.535 0.545 RESID 352 (I): N 120.350 120.350 121.319 -0.969 RESID 352 (I): HA 3.900 3.900 3.670 0.230 RESID 352 (I): C 174.820 174.820 176.054 -1.234 RESID 352 (I): CA 60.850 60.850 64.800 -3.950 RESID 352 (I): CB 38.610 38.610 38.412 0.198 RESID 352 (I): H 7.110 7.110 7.407 -0.297 RESID 353 (Q): N 116.230 116.230 114.129 2.101 RESID 353 (Q): HA 4.290 4.290 4.486 -0.196 RESID 353 (Q): C 176.520 176.520 175.434 1.086 RESID 353 (Q): CA 57.040 57.040 55.885 1.155 RESID 353 (Q): CB 27.700 27.700 27.884 -0.184 RESID 353 (Q): H 8.110 8.110 8.432 -0.322 RESID 354 (K): N 114.900 114.900 117.731 -2.831 RESID 354 (K): HA 4.010 4.010 4.391 -0.381 RESID 354 (K): C 175.920 175.920 175.660 0.260 RESID 354 (K): CA 55.090 55.090 55.952 -0.862 RESID 354 (K): CB 33.610 33.610 33.935 -0.325 RESID 354 (K): H 7.750 7.750 7.865 -0.115 RESID 355 (V): N 112.960 112.960 113.613 -0.653 RESID 355 (V): HA 4.810 4.810 4.478 0.332 RESID 355 (V): C 174.780 174.780 173.871 0.909 RESID 355 (V): CA 60.450 60.450 59.478 0.972 RESID 355 (V): CB 34.320 34.320 34.667 -0.347 RESID 355 (V): H 6.900 6.900 7.041 -0.141 RESID 356 (Q): N 118.230 118.230 120.916 -2.686 RESID 356 (Q): HA 4.370 4.370 4.769 -0.399 RESID 356 (Q): C 174.390 174.390 174.002 0.388 RESID 356 (Q): CA 54.410 54.410 55.373 -0.963 RESID 356 (Q): CB 30.820 30.820 31.083 -0.263 RESID 356 (Q): H 8.560 8.560 8.372 0.188 RESID 357 (V): N 122.080 122.080 127.025 -4.945 RESID 357 (V): HA 4.580 4.580 4.753 -0.173 RESID 357 (V): C 173.860 173.860 173.845 0.015 RESID 357 (V): CA 61.190 61.190 60.748 0.441 RESID 357 (V): CB 31.950 31.950 33.856 -1.907 RESID 357 (V): H 8.300 8.300 9.084 -0.784 RESID 358 (V): N 127.800 127.800 128.452 -0.652 RESID 358 (V): HA 4.270 4.270 5.136 -0.866 RESID 358 (V): C 174.840 174.840 174.261 0.579 RESID 358 (V): CA 61.240 61.240 59.357 1.883 RESID 358 (V): CB 33.020 33.020 35.064 -2.044 RESID 358 (V): H 9.010 9.010 9.264 -0.254 RESID 359 (V): N 129.800 129.800 129.623 0.177 RESID 359 (V): HA 4.490 4.490 4.221 0.269 RESID 359 (V): C 173.580 173.580 175.486 -1.906 RESID 359 (V): CA 61.480 61.480 61.581 -0.101 RESID 359 (V): CB 33.530 33.530 31.641 1.889 RESID 359 (V): H 9.120 9.120 8.992 0.128 RESID 360 (T): N 122.290 122.290 121.748 0.542 RESID 360 (T): HA 4.770 4.770 4.650 0.120 RESID 360 (T): C 173.010 173.010 173.821 -0.811 RESID 360 (T): CA 61.360 61.360 60.784 0.576 RESID 360 (T): CB 70.860 70.860 69.267 1.593 RESID 360 (T): H 8.750 8.750 9.277 -0.527 RESID 361 (V): N 125.180 125.180 127.386 -2.206 RESID 361 (V): HA 4.670 4.670 4.197 0.473 RESID 361 (V): C 174.220 174.220 174.405 -0.185 RESID 361 (V): CA 61.000 61.000 61.704 -0.704 RESID 361 (V): CB 31.960 31.960 32.038 -0.078 RESID 361 (V): H 8.580 8.580 8.582 -0.002 RESID 362 (L): N 127.950 127.950 127.056 0.894 RESID 362 (L): HA 4.750 4.750 4.624 0.126 RESID 362 (L): C 173.470 173.470 174.647 -1.177 RESID 362 (L): CA 55.470 55.470 54.205 1.265 RESID 362 (L): CB 44.440 44.440 46.473 -2.033 RESID 362 (L): H 8.860 8.860 8.788 0.072 RESID 363 (D): N 116.580 116.580 117.537 -0.957 RESID 363 (D): HA 4.810 4.810 5.151 -0.341 RESID 363 (D): C 175.870 175.870 174.449 1.421 RESID 363 (D): CA 52.020 52.020 52.674 -0.654 RESID 363 (D): CB 44.160 44.160 44.580 -0.420 RESID 363 (D): H 8.380 8.380 8.109 0.271 RESID 364 (Y): N 127.590 127.590 121.270 6.320 RESID 364 (Y): HA 4.310 4.310 4.691 -0.381 RESID 364 (Y): C 175.260 175.260 174.886 0.374 RESID 364 (Y): CA 59.750 59.750 55.387 4.363 RESID 364 (Y): CB 39.300 39.300 38.034 1.266 RESID 364 (Y): H 9.380 9.380 8.771 0.609 RESID 365 (D): N 131.500 131.500 122.433 9.067 RESID 365 (D): HA 4.590 4.590 4.390 0.200 RESID 365 (D): C 172.480 172.480 175.760 -3.280 RESID 365 (D): CA 52.630 52.630 55.711 -3.081 RESID 365 (D): CB 41.910 41.910 41.274 0.636 RESID 365 (D): H 7.800 7.800 8.286 -0.486 RESID 366 (K): N 120.720 120.720 125.079 -4.359 RESID 366 (K): HA 3.840 3.840 3.951 -0.111 RESID 366 (K): C 176.440 176.440 176.009 0.431 RESID 366 (K): CA 58.400 58.400 57.215 1.185 RESID 366 (K): CB 33.030 33.030 30.992 2.038 RESID 366 (K): H 8.030 8.030 8.843 -0.813 RESID 367 (I): N 117.460 117.460 115.058 2.402 RESID 367 (I): HA 4.080 4.080 3.782 0.298 RESID 367 (I): C 176.200 176.200 175.779 0.421 RESID 367 (I): CA 60.910 60.910 62.375 -1.465 RESID 367 (I): CB 38.440 38.440 35.547 2.893 RESID 367 (I): H 7.790 7.790 8.473 -0.683 RESID 368 (G): N 113.730 113.730 109.693 4.037 RESID 368 (G): C 173.460 173.460 172.965 0.495 RESID 368 (G): CA 44.190 44.190 45.491 -1.301 RESID 368 (G): H 8.160 8.160 7.595 0.565 RESID 369 (K): N 119.980 119.980 121.836 -1.856 RESID 369 (K): HA 4.260 4.260 4.689 -0.429 RESID 369 (K): C 175.270 175.270 174.490 0.780 RESID 369 (K): CA 56.030 56.030 55.738 0.292 RESID 369 (K): CB 33.090 33.090 35.068 -1.978 RESID 369 (K): H 8.020 8.020 8.260 -0.240 RESID 370 (N): N 124.530 124.530 122.710 1.820 RESID 370 (N): HA 5.040 5.040 4.922 0.118 RESID 370 (N): CA 52.230 52.230 52.029 0.201 RESID 370 (N): CB 38.490 38.490 41.423 -2.933 RESID 370 (N): H 8.730 8.730 8.590 0.140 RESID 371 (D): N 123.520 123.520 119.179 4.341 RESID 371 (D): HA 4.590 4.590 4.610 -0.020 RESID 371 (D): CA 53.980 53.980 53.575 0.405 RESID 371 (D): CB 42.940 42.940 43.450 -0.510 RESID 371 (D): H 8.550 8.550 8.303 0.247 RESID 372 (A): N 124.120 124.120 120.512 3.608 RESID 372 (A): HA 4.210 4.210 4.102 0.108 RESID 372 (A): C 177.140 177.140 176.492 0.648 RESID 372 (A): CA 52.910 52.910 53.261 -0.351 RESID 372 (A): CB 17.740 17.740 17.381 0.359 RESID 372 (A): H 8.870 8.870 9.015 -0.145 RESID 373 (I): N 123.110 123.110 118.946 4.164 RESID 373 (I): HA 3.850 3.850 4.314 -0.464 RESID 373 (I): C 176.450 176.450 175.742 0.708 RESID 373 (I): CA 64.670 64.670 61.227 3.443 RESID 373 (I): CB 38.900 38.900 39.778 -0.877 RESID 373 (I): H 9.490 9.490 8.538 0.952 RESID 374 (G): N 99.210 99.210 108.033 -8.823 RESID 374 (G): C 170.160 170.160 171.560 -1.400 RESID 374 (G): CA 46.130 46.130 45.520 0.610 RESID 374 (G): H 7.310 7.310 7.798 -0.488 RESID 375 (K): N 119.580 119.580 122.771 -3.191 RESID 375 (K): HA 5.520 5.520 5.654 -0.134 RESID 375 (K): C 173.600 173.600 174.517 -0.917 RESID 375 (K): CA 55.130 55.130 55.535 -0.405 RESID 375 (K): CB 39.040 39.040 37.327 1.713 RESID 375 (K): H 9.600 9.600 9.016 0.584 RESID 376 (V): N 116.620 116.620 120.562 -3.942 RESID 376 (V): HA 4.670 4.670 4.241 0.429 RESID 376 (V): C 172.040 172.040 172.937 -0.897 RESID 376 (V): CA 60.670 60.670 60.389 0.281 RESID 376 (V): CB 35.220 35.220 35.578 -0.358 RESID 376 (V): H 8.910 8.910 8.023 0.887 RESID 377 (F): N 120.920 120.920 120.563 0.357 RESID 377 (F): HA 5.690 5.690 5.637 0.053 RESID 377 (F): CA 55.460 55.460 54.871 0.589 RESID 377 (F): CB 44.420 44.420 41.442 2.978 RESID 377 (F): H 8.560 8.560 7.688 0.872 RESID 378 (V): N 108.500 108.500 116.468 -7.968 RESID 378 (V): HA 4.150 4.150 4.605 -0.455 RESID 378 (V): CA 58.140 58.140 58.839 -0.699 RESID 378 (V): CB 33.750 33.750 34.697 -0.947 RESID 378 (V): H 8.320 8.320 8.809 -0.489 RESID 379 (G): CA 41.340 41.340 44.474 -3.134 RESID 380 (Y): HA 4.010 4.010 4.169 -0.159 RESID 380 (Y): CA 59.880 59.880 60.916 -1.036 RESID 380 (Y): CB 37.860 37.860 38.871 -1.011 RESID 381 (N): HA 4.250 4.250 4.356 -0.106 RESID 381 (N): CA 54.170 54.170 52.532 1.638 RESID 381 (N): CB 37.810 37.810 36.475 1.335 RESID 382 (S): HA 4.140 4.140 4.767 -0.627 RESID 382 (S): C 172.760 172.760 174.078 -1.318 RESID 382 (S): CA 58.610 58.610 56.766 1.844 RESID 382 (S): CB 64.620 64.620 65.269 -0.649 RESID 383 (T): N 106.230 106.230 118.078 -11.848 RESID 383 (T): HA 4.730 4.730 4.437 0.293 RESID 383 (T): C 176.030 176.030 176.184 -0.154 RESID 383 (T): CA 60.120 60.120 62.545 -2.425 RESID 383 (T): CB 72.950 72.950 69.569 3.381 RESID 383 (T): H 7.710 7.710 8.177 -0.467 RESID 384 (G): N 108.400 108.400 109.939 -1.539 RESID 384 (G): C 175.920 175.920 176.462 -0.542 RESID 384 (G): CA 47.150 47.150 47.542 -0.392 RESID 384 (G): H 8.840 8.840 8.647 0.193 RESID 385 (A): N 129.610 129.610 124.397 5.213 RESID 385 (A): HA 4.110 4.110 4.061 0.049 RESID 385 (A): C 179.670 179.670 180.182 -0.512 RESID 385 (A): CA 54.310 54.310 54.978 -0.668 RESID 385 (A): CB 18.100 18.100 18.535 -0.435 RESID 385 (A): H 9.310 9.310 8.252 1.058 RESID 386 (E): N 121.720 121.720 119.145 2.575 RESID 386 (E): HA 4.110 4.110 4.142 -0.032 RESID 386 (E): C 175.960 175.960 179.188 -3.228 RESID 386 (E): CA 62.450 62.450 59.425 3.025 RESID 386 (E): CB 29.830 29.830 29.105 0.725 RESID 386 (E): H 8.140 8.140 8.136 0.004 RESID 387 (L): N 122.820 122.820 122.326 0.494 RESID 387 (L): HA 4.140 4.140 4.246 -0.106 RESID 387 (L): C 179.580 179.580 178.674 0.906 RESID 387 (L): CA 56.900 56.900 58.008 -1.108 RESID 387 (L): CB 40.270 40.270 41.814 -1.544 RESID 387 (L): H 6.570 6.570 8.593 -2.023 RESID 388 (R): N 119.950 119.950 119.015 0.935 RESID 388 (R): HA 4.090 4.090 3.994 0.096 RESID 388 (R): C 177.240 177.240 178.255 -1.015 RESID 388 (R): CA 59.220 59.220 59.390 -0.170 RESID 388 (R): CB 29.990 29.990 30.010 -0.020 RESID 388 (R): H 8.120 8.120 8.402 -0.282 RESID 389 (H): N 118.040 118.040 118.549 -0.509 RESID 389 (H): HA 4.560 4.560 4.539 0.021 RESID 389 (H): CA 57.520 57.520 57.421 0.099 RESID 389 (H): CB 32.980 32.980 30.382 2.598 RESID 389 (H): H 7.510 7.510 7.927 -0.417 RESID 390 (W): N 118.700 118.700 121.812 -3.112 RESID 390 (W): HA 4.010 4.010 4.357 -0.347 RESID 390 (W): C 176.900 176.900 177.678 -0.778 RESID 390 (W): CA 60.240 60.240 60.680 -0.440 RESID 390 (W): CB 30.800 30.800 29.714 1.086 RESID 390 (W): H 7.650 7.650 8.684 -1.034 RESID 391 (S): N 113.110 113.110 111.898 1.212 RESID 391 (S): HA 4.010 4.010 4.515 -0.505 RESID 391 (S): C 177.460 177.460 173.722 3.738 RESID 391 (S): CA 61.970 61.970 58.896 3.074 RESID 391 (S): CB 62.490 62.490 62.329 0.161 RESID 391 (S): H 9.060 9.060 8.376 0.684 RESID 392 (D): N 123.980 123.980 120.698 3.282 RESID 392 (D): HA 4.380 4.380 4.725 -0.345 RESID 392 (D): C 178.830 178.830 176.753 2.077 RESID 392 (D): CA 57.570 57.570 55.554 2.016 RESID 392 (D): CB 40.040 40.040 42.197 -2.157 RESID 392 (D): H 8.870 8.870 8.066 0.804 RESID 393 (M): N 121.910 121.910 118.570 3.340 RESID 393 (M): HA 3.970 3.970 4.597 -0.627 RESID 393 (M): C 179.000 179.000 176.928 2.072 RESID 393 (M): CA 59.350 59.350 56.541 2.809 RESID 393 (M): CB 32.590 32.590 34.462 -1.872 RESID 393 (M): H 7.960 7.960 8.415 -0.455 RESID 394 (L): N 118.500 118.500 115.649 2.851 RESID 394 (L): HA 3.890 3.890 4.748 -0.858 RESID 394 (L): C 178.170 178.170 177.313 0.857 RESID 394 (L): CA 56.880 56.880 54.485 2.395 RESID 394 (L): CB 41.730 41.730 40.648 1.081 RESID 394 (L): H 7.610 7.610 7.241 0.369 RESID 395 (A): N 118.600 118.600 120.805 -2.205 RESID 395 (A): HA 4.220 4.220 3.956 0.264 RESID 395 (A): C 176.770 176.770 176.946 -0.176 RESID 395 (A): CA 52.850 52.850 54.232 -1.382 RESID 395 (A): CB 19.460 19.460 19.299 0.161 RESID 395 (A): H 7.850 7.850 7.861 -0.011 RESID 396 (N): N 115.840 115.840 113.981 1.859 RESID 396 (N): HA 5.100 5.100 4.998 0.102 RESID 396 (N): CA 51.110 51.110 53.191 -2.081 RESID 396 (N): CB 40.740 40.740 38.495 2.245 RESID 396 (N): H 7.150 7.150 8.147 -0.997 RESID 397 (P): HA 4.750 4.750 4.434 0.316 RESID 397 (P): C 177.390 177.390 177.191 0.199 RESID 397 (P): CA 63.910 63.910 63.287 0.623 RESID 397 (P): CB 32.250 32.250 32.275 -0.025 RESID 398 (R): N 111.560 111.560 118.424 -6.864 RESID 398 (R): HA 3.530 3.530 4.763 -1.233 RESID 398 (R): C 174.880 174.880 175.551 -0.671 RESID 398 (R): CA 58.750 58.750 55.373 3.377 RESID 398 (R): CB 29.040 29.040 30.858 -1.817 RESID 398 (R): H 8.300 8.300 8.512 -0.212 RESID 399 (R): N 120.840 120.840 121.661 -0.821 RESID 399 (R): HA 4.800 4.800 4.507 0.293 RESID 399 (R): CA 53.050 53.050 52.683 0.367 RESID 399 (R): CB 31.420 31.420 29.419 2.001 RESID 399 (R): H 7.980 7.980 8.124 -0.144 RESID 400 (P): HA 4.810 4.810 4.683 0.127 RESID 400 (P): C 176.610 176.610 175.716 0.894 RESID 400 (P): CA 61.490 61.490 62.311 -0.821 RESID 400 (P): CB 43.560 43.560 31.974 11.586 RESID 401 (I): N 123.900 123.900 127.162 -3.262 RESID 401 (I): HA 4.530 4.530 4.280 0.250 RESID 401 (I): C 176.480 176.480 174.882 1.598 RESID 401 (I): CA 58.360 58.360 59.252 -0.892 RESID 401 (I): CB 39.250 39.250 38.221 1.029 RESID 401 (I): H 9.000 9.000 7.863 1.137 RESID 402 (A): N 137.830 137.830 131.030 6.800 RESID 402 (A): HA 4.920 4.920 4.803 0.117 RESID 402 (A): C 175.260 175.260 176.611 -1.351 RESID 402 (A): CA 51.090 51.090 51.420 -0.330 RESID 402 (A): CB 20.360 20.360 20.021 0.339 RESID 402 (A): H 9.560 9.560 8.663 0.897 RESID 403 (Q): N 119.730 119.730 121.075 -1.345 RESID 403 (Q): HA 4.020 4.020 4.791 -0.771 RESID 403 (Q): C 173.700 173.700 174.950 -1.250 RESID 403 (Q): CA 55.050 55.050 53.942 1.108 RESID 403 (Q): CB 32.660 32.660 32.019 0.641 RESID 403 (Q): H 7.620 7.620 8.314 -0.694 RESID 404 (W): N 123.420 123.420 121.505 1.915 RESID 404 (W): HA 4.510 4.510 4.612 -0.102 RESID 404 (W): C 176.280 176.280 174.915 1.365 RESID 404 (W): CA 57.880 57.880 56.004 1.876 RESID 404 (W): CB 30.110 30.110 30.299 -0.189 RESID 404 (W): H 8.310 8.310 8.209 0.101 RESID 405 (H): N 117.210 117.210 122.196 -4.986 RESID 405 (H): HA 4.810 4.810 4.868 -0.058 RESID 405 (H): C 173.490 173.490 173.617 -0.127 RESID 405 (H): CA 55.160 55.160 55.720 -0.560 RESID 405 (H): CB 33.410 33.410 33.892 -0.482 RESID 405 (H): H 9.470 9.470 8.583 0.887 RESID 406 (T): N 122.780 122.780 121.747 1.033 RESID 406 (T): HA 4.840 4.840 4.694 0.146 RESID 406 (T): C 174.350 174.350 174.459 -0.109 RESID 406 (T): CA 62.650 62.650 63.239 -0.589 RESID 406 (T): CB 70.330 70.330 69.277 1.053 RESID 406 (T): H 9.430 9.430 8.288 1.142 RESID 407 (L): N 124.890 124.890 125.520 -0.630 RESID 407 (L): HA 3.910 3.910 4.596 -0.686 RESID 407 (L): C 175.480 175.480 175.497 -0.017 RESID 407 (L): CA 55.950 55.950 53.870 2.080 RESID 407 (L): CB 43.050 43.050 44.841 -1.791 RESID 407 (L): H 8.730 8.730 8.734 -0.004 RESID 408 (Q): N 119.630 119.630 118.968 0.662 RESID 408 (Q): HA 4.680 4.680 4.613 0.067 RESID 408 (Q): C 175.100 175.100 175.289 -0.189 RESID 408 (Q): CA 53.830 53.830 53.560 0.270 RESID 408 (Q): CB 32.150 32.150 31.794 0.356 RESID 408 (Q): H 8.470 8.470 8.624 -0.154 RESID 409 (V): N 119.820 119.820 115.903 3.917 RESID 409 (V): HA 3.850 3.850 4.327 -0.477 RESID 409 (V): C 178.020 178.020 176.733 1.287 RESID 409 (V): CA 63.130 63.130 59.628 3.502 RESID 409 (V): CB 32.500 32.500 33.465 -0.965 RESID 409 (V): H 8.410 8.410 8.335 0.075 RESID 410 (E): N 127.170 127.170 120.862 6.308 RESID 410 (E): HA 3.490 3.490 3.880 -0.390 RESID 410 (E): C 176.850 176.850 178.204 -1.354 RESID 410 (E): CA 60.610 60.610 59.915 0.695 RESID 410 (E): CB 29.530 29.530 28.379 1.151 RESID 410 (E): H 8.940 8.940 8.983 -0.043 RESID 411 (E): N 115.780 115.780 118.861 -3.081 RESID 411 (E): HA 3.950 3.950 4.096 -0.146 RESID 411 (E): C 179.050 179.050 179.242 -0.192 RESID 411 (E): CA 59.920 59.920 59.062 0.858 RESID 411 (E): CB 28.940 28.940 28.981 -0.041 RESID 411 (E): H 9.070 9.070 8.804 0.266 RESID 412 (E): N 118.520 118.520 118.600 -0.080 RESID 412 (E): HA 4.050 4.050 4.245 -0.195 RESID 412 (E): C 178.870 178.870 178.087 0.783 RESID 412 (E): CA 58.590 58.590 58.631 -0.041 RESID 412 (E): CB 29.190 29.190 29.794 -0.604 RESID 412 (E): H 7.080 7.080 7.966 -0.886 RESID 413 (V): N 121.110 121.110 120.007 1.103 RESID 413 (V): HA 3.680 3.680 4.177 -0.497 RESID 413 (V): C 177.970 177.970 177.945 0.025 RESID 413 (V): CA 66.140 66.140 63.509 2.631 RESID 413 (V): CB 31.620 31.620 32.389 -0.769 RESID 413 (V): H 7.550 7.550 7.361 0.189 RESID 414 (D): N 120.040 120.040 122.854 -2.814 RESID 414 (D): HA 4.020 4.020 4.394 -0.374 RESID 414 (D): C 178.910 178.910 177.094 1.816 RESID 414 (D): CA 57.620 57.620 57.378 0.242 RESID 414 (D): CB 38.690 38.690 41.001 -2.311 RESID 414 (D): H 8.660 8.660 8.749 -0.089 RESID 415 (A): N 121.010 121.010 119.821 1.189 RESID 415 (A): HA 4.020 4.020 4.522 -0.502 RESID 415 (A): C 179.930 179.930 177.617 2.313 RESID 415 (A): CA 54.820 54.820 52.187 2.633 RESID 415 (A): CB 17.910 17.910 19.066 -1.156 RESID 415 (A): H 7.270 7.270 7.509 -0.239 RESID 416 (M): N 116.980 116.980 117.842 -0.862 RESID 416 (M): HA 4.150 4.150 4.564 -0.414 RESID 416 (M): C 177.990 177.990 175.644 2.346 RESID 416 (M): CA 57.600 57.600 54.672 2.928 RESID 416 (M): CB 33.140 33.140 34.531 -1.391 RESID 416 (M): H 7.410 7.410 7.867 -0.457 RESID 417 (L): N 118.550 118.550 117.189 1.361 RESID 417 (L): HA 3.540 3.540 4.472 -0.932 RESID 417 (L): C 176.810 176.810 175.623 1.187 RESID 417 (L): CA 55.670 55.670 54.823 0.847 RESID 417 (L): CB 42.650 42.650 41.876 0.775 RESID 417 (L): H 7.560 7.560 7.366 0.194 RESID 418 (A): N 119.940 119.940 122.805 -2.865 RESID 418 (A): HA 4.010 4.010 4.360 -0.350 RESID 418 (A): C 177.010 177.010 176.859 0.151 RESID 418 (A): CA 52.310 52.310 50.788 1.522 RESID 418 (A): CB 18.700 18.700 18.750 -0.050 RESID 418 (A): H 7.080 7.080 7.363 -0.283 RESID 419 (V): N 118.810 118.810 122.519 -3.709 RESID 419 (V): HA 3.840 3.840 3.698 0.142 RESID 419 (V): C 175.760 175.760 176.133 -0.373 RESID 419 (V): CA 62.930 62.930 63.442 -0.512 RESID 419 (V): CB 32.450 32.450 30.752 1.698 RESID 419 (V): H 7.560 7.560 8.070 -0.510 RESID 420 (K): N 126.620 126.620 120.060 6.560 RESID 420 (K): HA 4.260 4.260 4.214 0.046 RESID 420 (K): C 175.210 175.210 175.626 -0.416 RESID 420 (K): CA 56.050 56.050 56.611 -0.561 RESID 420 (K): CB 33.050 33.050 33.296 -0.246 RESID 420 (K): H 8.290 8.290 8.457 -0.167 N HA C CA CB H RESID 273 (L): 5.780 -0.357 -1.648 0.443 -0.461 0.069 RESID 274 (G): -2.442 ----- -0.648 -0.388 ----- -0.698 RESID 275 (D): -7.272 0.332 0.294 -1.014 2.336 0.073 RESID 276 (I): -5.162 0.836 -0.944 -1.311 1.321 1.873 RESID 277 (C): 1.870 -0.229 -0.237 -0.137 0.277 0.131 RESID 278 (F): -0.557 0.419 -2.125 -0.378 3.306 0.732 RESID 279 (S): -1.738 0.821 -1.157 -2.837 2.589 0.726 RESID 280 (L): -5.161 0.531 -0.885 -1.601 5.611 0.083 RESID 281 (R): 1.148 0.048 0.002 -0.408 1.930 0.001 RESID 282 (Y): 6.208 0.707 0.588 0.418 -3.254 0.503 RESID 283 (V): 3.852 -0.148 ----- -0.166 0.750 -0.448 RESID 284 (P): ----- -0.475 0.828 0.772 0.678 ----- RESID 285 (T): -0.419 -0.441 0.570 1.876 0.114 -0.003 RESID 286 (A): -2.953 -0.104 0.007 -0.673 -0.340 -0.861 RESID 287 (G): -0.222 ----- 1.071 2.047 ----- -0.633 RESID 288 (K): 1.503 -0.172 -0.305 0.316 -0.524 -0.602 RESID 289 (L): 10.082 0.819 -1.526 -1.385 1.778 0.111 RESID 290 (T): 6.650 0.126 -0.299 0.112 1.361 1.691 RESID 291 (V): 1.644 0.728 -0.981 -2.373 2.555 1.190 RESID 292 (V): 0.142 -0.426 2.132 0.237 -0.719 0.316 RESID 293 (I): -2.864 -0.364 -0.882 -2.874 -3.234 0.392 RESID 294 (L): 1.352 -0.257 -1.619 1.304 -1.234 -0.074 RESID 295 (E): 0.593 -0.122 -2.085 -0.096 -0.419 -0.138 RESID 296 (A): 0.700 0.800 -0.802 -0.246 -0.126 0.464 RESID 297 (K): -3.514 0.610 -1.333 -0.630 5.197 0.758 RESID 298 (N): -2.479 -0.592 -1.724 -0.430 -2.891 0.405 RESID 299 (L): -10.387 0.014 -1.132 0.524 3.149 -0.019 RESID 300 (K): -4.701 -0.379 -0.666 1.432 2.079 -1.542 RESID 301 (K): 5.027 -0.451 -1.272 -0.464 2.013 -0.419 RESID 302 (M): 2.861 0.200 -0.020 -1.976 -0.253 -0.297 RESID 303 (D): 3.605 0.239 ----- -0.457 -1.323 0.143 RESID 304 (V): 1.812 -0.420 0.689 1.966 1.002 0.214 RESID 305 (G): 0.472 ----- -0.303 1.063 ----- 0.746 RESID 306 (G): -0.136 ----- -0.074 0.742 ----- -0.709 RESID 307 (L): 5.699 -0.150 ----- -0.318 -3.324 -0.106 RESID 308 (S): 2.153 -0.092 ----- -0.627 2.389 -1.239 RESID 309 (D): -0.165 0.612 ----- 0.272 -0.424 0.249 RESID 310 (P): ----- 1.045 3.261 0.529 0.502 ----- RESID 311 (Y): -0.902 0.047 -2.615 -1.996 0.208 0.823 RESID 312 (V): -0.741 -0.235 1.097 1.193 -2.423 0.602 RESID 313 (K): 7.218 -0.174 -0.347 0.599 -0.449 0.362 RESID 314 (I): 2.601 0.272 0.724 0.243 0.246 0.469 RESID 315 (H): -0.641 0.354 -0.597 -0.129 0.377 0.004 RESID 316 (L): 6.050 -0.486 -0.864 -0.258 0.406 0.221 RESID 317 (M): 3.783 0.505 -0.935 0.372 5.312 0.328 RESID 318 (Q): -6.208 -0.043 -0.265 -0.050 3.009 0.321 RESID 319 (N): 2.299 0.015 -0.423 0.705 -0.375 0.044 RESID 320 (G): 0.978 ----- -0.603 -0.139 ----- 0.859 RESID 321 (K): -0.378 -0.205 0.168 -0.117 -1.089 0.043 RESID 322 (R): -1.530 -0.116 -0.305 -0.494 0.298 -0.048 RESID 323 (L): 0.195 0.010 0.708 0.299 -0.158 0.491 RESID 324 (K): -0.855 -0.002 0.221 -0.259 1.206 -0.350 RESID 325 (K): 3.405 0.697 -1.218 -0.002 1.655 0.175 RESID 326 (K): -1.287 -0.048 -0.454 -0.827 1.310 -0.076 RESID 327 (K): -2.050 0.740 0.617 -0.491 1.532 -0.257 RESID 328 (T): -4.587 0.277 2.704 0.228 2.253 0.679 RESID 329 (T): -13.728 -0.226 0.128 -0.262 1.994 1.267 RESID 330 (I): -6.039 0.405 1.521 1.394 0.178 -0.061 RESID 331 (K): 2.383 0.310 -2.333 -4.537 -1.457 -0.689 RESID 332 (K): -3.338 0.336 -0.021 -0.876 0.275 -0.329 RESID 333 (N): 5.529 -0.220 -0.528 -0.512 0.306 0.469 RESID 334 (T): 5.117 -0.016 -3.557 0.667 -3.374 0.900 RESID 335 (L): 1.854 -0.484 -2.397 -2.171 -2.448 0.097 RESID 336 (N): -2.538 0.111 ----- 0.772 1.307 0.594 RESID 337 (P): ----- -0.201 -1.906 -0.784 1.296 ----- RESID 338 (Y): -5.306 -0.234 1.080 0.769 -1.572 -0.002 RESID 339 (Y): -4.140 0.520 1.428 0.594 -1.223 0.362 RESID 340 (N): 0.715 -0.460 -0.697 0.034 -0.373 0.251 RESID 341 (E): -3.709 -0.288 -1.911 0.990 0.157 -0.503 RESID 342 (S): 1.294 -0.268 -0.597 -0.383 0.444 -0.299 RESID 343 (F): -0.743 -0.260 -1.769 0.107 2.318 -0.009 RESID 344 (S): -3.191 0.307 -1.596 -0.600 1.603 -0.542 RESID 345 (F): -2.285 0.135 -0.052 -0.047 1.382 0.838 RESID 346 (E): -4.696 0.438 0.349 0.192 0.605 0.121 RESID 347 (V): 6.347 -0.177 ----- 1.146 1.597 0.807 RESID 348 (P): ----- -0.037 -0.817 -0.215 1.028 ----- RESID 349 (F): 5.194 0.857 0.700 -0.075 1.373 1.100 RESID 350 (E): -1.670 -0.174 0.322 1.048 0.697 0.976 RESID 351 (Q): -1.677 -0.035 0.347 -0.187 1.117 0.545 RESID 352 (I): -0.969 0.230 -1.234 -3.950 0.198 -0.297 RESID 353 (Q): 2.101 -0.196 1.086 1.155 -0.184 -0.322 RESID 354 (K): -2.831 -0.381 0.260 -0.862 -0.325 -0.115 RESID 355 (V): -0.653 0.332 0.909 0.972 -0.347 -0.141 RESID 356 (Q): -2.686 -0.399 0.388 -0.963 -0.263 0.188 RESID 357 (V): -4.945 -0.173 0.015 0.441 -1.907 -0.784 RESID 358 (V): -0.652 -0.866 0.579 1.883 -2.044 -0.254 RESID 359 (V): 0.177 0.269 -1.906 -0.101 1.889 0.128 RESID 360 (T): 0.542 0.120 -0.811 0.576 1.593 -0.527 RESID 361 (V): -2.206 0.473 -0.185 -0.704 -0.078 -0.002 RESID 362 (L): 0.894 0.126 -1.177 1.265 -2.033 0.072 RESID 363 (D): -0.957 -0.341 1.421 -0.654 -0.420 0.271 RESID 364 (Y): 6.320 -0.381 0.374 4.363 1.266 0.609 RESID 365 (D): 9.067 0.200 -3.280 -3.081 0.636 -0.486 RESID 366 (K): -4.359 -0.111 0.431 1.185 2.038 -0.813 RESID 367 (I): 2.402 0.298 0.421 -1.465 2.893 -0.683 RESID 368 (G): 4.037 ----- 0.495 -1.301 ----- 0.565 RESID 369 (K): -1.856 -0.429 0.780 0.292 -1.978 -0.240 RESID 370 (N): 1.820 0.118 ----- 0.201 -2.933 0.140 RESID 371 (D): 4.341 -0.020 ----- 0.405 -0.510 0.247 RESID 372 (A): 3.608 0.108 0.648 -0.351 0.359 -0.145 RESID 373 (I): 4.164 -0.464 0.708 3.443 -0.877 0.952 RESID 374 (G): -8.823 ----- -1.400 0.610 ----- -0.488 RESID 375 (K): -3.191 -0.134 -0.917 -0.405 1.713 0.584 RESID 376 (V): -3.942 0.429 -0.897 0.281 -0.358 0.887 RESID 377 (F): 0.357 0.053 ----- 0.589 2.978 0.872 RESID 378 (V): -7.968 -0.455 ----- -0.699 -0.947 -0.489 RESID 379 (G): ----- ----- ----- -3.134 ----- ----- RESID 380 (Y): ----- -0.159 ----- -1.036 -1.011 ----- RESID 381 (N): ----- -0.106 ----- 1.638 1.335 ----- RESID 382 (S): ----- -0.627 -1.318 1.844 -0.649 ----- RESID 383 (T): -11.848 0.293 -0.154 -2.425 3.381 -0.467 RESID 384 (G): -1.539 ----- -0.542 -0.392 ----- 0.193 RESID 385 (A): 5.213 0.049 -0.512 -0.668 -0.435 1.058 RESID 386 (E): 2.575 -0.032 -3.228 3.025 0.725 0.004 RESID 387 (L): 0.494 -0.106 0.906 -1.108 -1.544 -2.023 RESID 388 (R): 0.935 0.096 -1.015 -0.170 -0.020 -0.282 RESID 389 (H): -0.509 0.021 ----- 0.099 2.598 -0.417 RESID 390 (W): -3.112 -0.347 -0.778 -0.440 1.086 -1.034 RESID 391 (S): 1.212 -0.505 3.738 3.074 0.161 0.684 RESID 392 (D): 3.282 -0.345 2.077 2.016 -2.157 0.804 RESID 393 (M): 3.340 -0.627 2.072 2.809 -1.872 -0.455 RESID 394 (L): 2.851 -0.858 0.857 2.395 1.081 0.369 RESID 395 (A): -2.205 0.264 -0.176 -1.382 0.161 -0.011 RESID 396 (N): 1.859 0.102 ----- -2.081 2.245 -0.997 RESID 397 (P): ----- 0.316 0.199 0.623 -0.025 ----- RESID 398 (R): -6.864 -1.233 -0.671 3.377 -1.817 -0.212 RESID 399 (R): -0.821 0.293 ----- 0.367 2.001 -0.144 RESID 400 (P): ----- 0.127 0.894 -0.821 11.586 ----- RESID 401 (I): -3.262 0.250 1.598 -0.892 1.029 1.137 RESID 402 (A): 6.800 0.117 -1.351 -0.330 0.339 0.897 RESID 403 (Q): -1.345 -0.771 -1.250 1.108 0.641 -0.694 RESID 404 (W): 1.915 -0.102 1.365 1.876 -0.189 0.101 RESID 405 (H): -4.986 -0.058 -0.127 -0.560 -0.482 0.887 RESID 406 (T): 1.033 0.146 -0.109 -0.589 1.053 1.142 RESID 407 (L): -0.630 -0.686 -0.017 2.080 -1.791 -0.004 RESID 408 (Q): 0.662 0.067 -0.189 0.270 0.356 -0.154 RESID 409 (V): 3.917 -0.477 1.287 3.502 -0.965 0.075 RESID 410 (E): 6.308 -0.390 -1.354 0.695 1.151 -0.043 RESID 411 (E): -3.081 -0.146 -0.192 0.858 -0.041 0.266 RESID 412 (E): -0.080 -0.195 0.783 -0.041 -0.604 -0.886 RESID 413 (V): 1.103 -0.497 0.025 2.631 -0.769 0.189 RESID 414 (D): -2.814 -0.374 1.816 0.242 -2.311 -0.089 RESID 415 (A): 1.189 -0.502 2.313 2.633 -1.156 -0.239 RESID 416 (M): -0.862 -0.414 2.346 2.928 -1.391 -0.457 RESID 417 (L): 1.361 -0.932 1.187 0.847 0.775 0.194 RESID 418 (A): -2.865 -0.350 0.151 1.522 -0.050 -0.283 RESID 419 (V): -3.709 0.142 -0.373 -0.512 1.698 -0.510 RESID 420 (K): 6.560 0.046 -0.416 -0.561 -0.246 -0.167 DATA CS_STAT_INFO N RMS: 4.017 ppm Count: 139 Average Difference: 0.045 +/- 4.031 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 158 Average Difference: 0.025 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.268 ppm Count: 132 Average Difference: 0.155 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 149 Average Difference: -0.113 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.966 ppm Count: 140 Average Difference: -0.414 +/- 1.929 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 139 Average Difference: -0.083 +/- 0.608 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 122.073 1.727 RESID 272 (K): HA 4.190 4.190 3.976 0.214 RESID 272 (K): C 176.410 176.410 175.071 1.339 RESID 272 (K): CA 56.160 56.160 56.998 -0.838 RESID 272 (K): CB 31.950 31.950 31.429 0.521 RESID 272 (K): H 8.470 8.470 8.608 -0.138 RESID 273 (L): N 125.150 125.150 119.335 5.815 RESID 273 (L): HA 4.200 4.200 4.546 -0.346 RESID 273 (L): C 175.130 175.130 176.011 -0.881 RESID 273 (L): CA 55.940 55.940 54.108 1.832 RESID 273 (L): CB 43.330 43.330 41.826 1.504 RESID 273 (L): H 8.610 8.610 8.113 0.497 RESID 274 (G): N 102.380 102.380 105.844 -3.464 RESID 274 (G): C 171.630 171.630 172.176 -0.546 RESID 274 (G): CA 44.480 44.480 44.705 -0.225 RESID 274 (G): H 7.170 7.170 7.669 -0.499 RESID 275 (D): N 116.430 116.430 125.633 -9.203 RESID 275 (D): HA 5.760 5.760 5.473 0.287 RESID 275 (D): C 174.880 174.880 174.258 0.622 RESID 275 (D): CA 53.160 53.160 53.981 -0.821 RESID 275 (D): CB 45.720 45.720 43.637 2.083 RESID 275 (D): H 8.500 8.500 8.354 0.146 RESID 276 (I): N 118.640 118.640 122.354 -3.714 RESID 276 (I): HA 5.220 5.220 4.462 0.758 RESID 276 (I): C 173.900 173.900 173.991 -0.091 RESID 276 (I): CA 58.730 58.730 60.220 -1.490 RESID 276 (I): CB 43.680 43.680 43.095 0.585 RESID 276 (I): H 9.930 9.930 8.897 1.033 RESID 277 (C): N 128.550 128.550 126.973 1.577 RESID 277 (C): HA 4.560 4.560 5.084 -0.524 RESID 277 (C): C 173.900 173.900 173.689 0.211 RESID 277 (C): CA 56.340 56.340 56.783 -0.443 RESID 277 (C): CB 25.930 25.930 27.252 -1.321 RESID 277 (C): H 8.920 8.920 8.929 -0.009 RESID 278 (F): N 121.320 121.320 125.720 -4.400 RESID 278 (F): HA 5.330 5.330 5.251 0.079 RESID 278 (F): C 173.180 173.180 174.022 -0.842 RESID 278 (F): CA 54.720 54.720 54.594 0.126 RESID 278 (F): CB 43.080 43.080 41.278 1.802 RESID 278 (F): H 7.650 7.650 7.708 -0.058 RESID 279 (S): N 116.160 116.160 115.877 0.283 RESID 279 (S): HA 5.870 5.870 5.062 0.808 RESID 279 (S): C 172.820 172.820 173.684 -0.864 RESID 279 (S): CA 54.990 54.990 57.527 -2.537 RESID 279 (S): CB 66.260 66.260 64.386 1.874 RESID 279 (S): H 9.920 9.920 9.202 0.718 RESID 280 (L): N 121.460 121.460 126.830 -5.370 RESID 280 (L): HA 5.100 5.100 4.769 0.331 RESID 280 (L): C 174.900 174.900 175.390 -0.490 RESID 280 (L): CA 53.020 53.020 54.187 -1.167 RESID 280 (L): CB 46.790 46.790 41.347 5.442 RESID 280 (L): H 8.270 8.270 7.970 0.300 RESID 281 (R): N 120.480 120.480 119.207 1.273 RESID 281 (R): HA 4.740 4.740 4.495 0.245 RESID 281 (R): C 173.410 173.410 173.281 0.129 RESID 281 (R): CA 54.810 54.810 55.077 -0.267 RESID 281 (R): CB 34.560 34.560 33.033 1.526 RESID 281 (R): H 8.240 8.240 8.245 -0.005 RESID 282 (Y): N 127.490 127.490 120.680 6.810 RESID 282 (Y): HA 5.490 5.490 4.823 0.667 RESID 282 (Y): C 174.270 174.270 173.679 0.591 RESID 282 (Y): CA 56.410 56.410 56.391 0.019 RESID 282 (Y): CB 39.740 39.740 43.064 -3.324 RESID 282 (Y): H 9.370 9.370 8.688 0.682 RESID 283 (V): N 127.660 127.660 125.014 2.646 RESID 283 (V): HA 4.240 4.240 4.395 -0.155 RESID 283 (V): CA 58.700 58.700 59.117 -0.417 RESID 283 (V): CB 32.450 32.450 32.494 -0.044 RESID 283 (V): H 7.480 7.480 7.781 -0.301 RESID 284 (P): HA 3.780 3.780 4.348 -0.568 RESID 284 (P): C 178.150 178.150 177.521 0.629 RESID 284 (P): CA 65.540 65.540 64.402 1.138 RESID 284 (P): CB 32.360 32.360 31.782 0.578 RESID 285 (T): N 109.040 109.040 112.488 -3.448 RESID 285 (T): HA 3.850 3.850 4.218 -0.368 RESID 285 (T): C 174.880 174.880 174.411 0.469 RESID 285 (T): CA 64.490 64.490 63.901 0.589 RESID 285 (T): CB 68.150 68.150 68.286 -0.136 RESID 285 (T): H 7.690 7.690 7.732 -0.042 RESID 286 (A): N 119.760 119.760 122.200 -2.440 RESID 286 (A): HA 4.380 4.380 4.554 -0.174 RESID 286 (A): C 177.040 177.040 177.299 -0.259 RESID 286 (A): CA 51.450 51.450 52.358 -0.908 RESID 286 (A): CB 20.320 20.320 21.055 -0.735 RESID 286 (A): H 6.520 6.520 7.305 -0.785 RESID 287 (G): N 109.040 109.040 108.495 0.545 RESID 287 (G): C 173.990 173.990 172.662 1.328 RESID 287 (G): CA 47.150 47.150 44.962 2.188 RESID 287 (G): H 7.690 7.690 8.298 -0.608 RESID 288 (K): N 117.030 117.030 117.180 -0.150 RESID 288 (K): HA 4.890 4.890 5.097 -0.207 RESID 288 (K): C 173.910 173.910 174.529 -0.619 RESID 288 (K): CA 55.100 55.100 54.421 0.679 RESID 288 (K): CB 35.520 35.520 36.055 -0.535 RESID 288 (K): H 6.630 6.630 6.989 -0.359 RESID 289 (L): N 131.970 131.970 122.425 9.545 RESID 289 (L): HA 5.480 5.480 4.490 0.990 RESID 289 (L): C 174.750 174.750 177.043 -2.293 RESID 289 (L): CA 53.620 53.620 56.103 -2.483 RESID 289 (L): CB 45.840 45.840 43.121 2.719 RESID 289 (L): H 9.260 9.260 9.019 0.241 RESID 290 (T): N 124.180 124.180 118.092 6.088 RESID 290 (T): HA 5.260 5.260 4.588 0.672 RESID 290 (T): C 173.650 173.650 173.755 -0.105 RESID 290 (T): CA 62.070 62.070 61.119 0.951 RESID 290 (T): CB 70.920 70.920 68.050 2.870 RESID 290 (T): H 9.770 9.770 8.432 1.338 RESID 291 (V): N 129.970 129.970 124.983 4.987 RESID 291 (V): HA 5.010 5.010 4.149 0.861 RESID 291 (V): C 174.510 174.510 175.601 -1.091 RESID 291 (V): CA 59.970 59.970 63.130 -3.160 RESID 291 (V): CB 34.900 34.900 31.672 3.228 RESID 291 (V): H 9.510 9.510 8.060 1.450 RESID 292 (V): N 125.670 125.670 125.981 -0.311 RESID 292 (V): HA 4.830 4.830 5.306 -0.476 RESID 292 (V): C 177.610 177.610 175.669 1.941 RESID 292 (V): CA 60.370 60.370 59.971 0.399 RESID 292 (V): CB 32.230 32.230 32.623 -0.393 RESID 292 (V): H 8.650 8.650 8.700 -0.050 RESID 293 (I): N 125.630 125.630 128.276 -2.646 RESID 293 (I): HA 4.010 4.010 4.362 -0.352 RESID 293 (I): C 175.140 175.140 175.701 -0.561 RESID 293 (I): CA 58.560 58.560 61.598 -3.038 RESID 293 (I): CB 34.580 34.580 38.122 -3.542 RESID 293 (I): H 9.100 9.100 8.713 0.387 RESID 294 (L): N 130.570 130.570 129.096 1.474 RESID 294 (L): HA 4.110 4.110 4.452 -0.342 RESID 294 (L): C 175.250 175.250 176.919 -1.669 RESID 294 (L): CA 58.210 58.210 56.535 1.675 RESID 294 (L): CB 41.470 41.470 42.651 -1.181 RESID 294 (L): H 8.260 8.260 8.451 -0.191 RESID 295 (E): N 111.970 111.970 113.032 -1.062 RESID 295 (E): HA 5.050 5.050 5.482 -0.432 RESID 295 (E): C 172.250 172.250 174.647 -2.397 RESID 295 (E): CA 54.970 54.970 54.611 0.359 RESID 295 (E): CB 32.990 32.990 33.430 -0.440 RESID 295 (E): H 7.490 7.490 7.830 -0.340 RESID 296 (A): N 121.530 121.530 120.461 1.069 RESID 296 (A): HA 5.550 5.550 4.661 0.889 RESID 296 (A): C 174.560 174.560 175.184 -0.624 RESID 296 (A): CA 50.780 50.780 51.944 -1.164 RESID 296 (A): CB 22.690 22.690 22.487 0.203 RESID 296 (A): H 9.170 9.170 7.934 1.236 RESID 297 (K): N 116.690 116.690 122.333 -5.643 RESID 297 (K): HA 5.380 5.380 4.724 0.656 RESID 297 (K): C 174.200 174.200 175.433 -1.233 RESID 297 (K): CA 54.970 54.970 55.114 -0.144 RESID 297 (K): CB 37.660 37.660 31.209 6.451 RESID 297 (K): H 9.190 9.190 8.702 0.488 RESID 298 (N): N 115.540 115.540 115.956 -0.416 RESID 298 (N): HA 4.150 4.150 4.738 -0.588 RESID 298 (N): C 173.850 173.850 175.335 -1.485 RESID 298 (N): CA 53.600 53.600 53.501 0.099 RESID 298 (N): CB 37.000 37.000 40.365 -3.365 RESID 298 (N): H 8.640 8.640 8.097 0.543 RESID 299 (L): N 114.360 114.360 123.716 -9.356 RESID 299 (L): HA 4.500 4.500 4.553 -0.053 RESID 299 (L): C 174.750 174.750 175.508 -0.758 RESID 299 (L): CA 55.010 55.010 53.742 1.268 RESID 299 (L): CB 42.820 42.820 40.005 2.815 RESID 299 (L): H 8.210 8.210 7.747 0.463 RESID 300 (K): N 119.660 119.660 123.440 -3.780 RESID 300 (K): HA 3.900 3.900 4.232 -0.332 RESID 300 (K): C 175.130 175.130 176.143 -1.013 RESID 300 (K): CA 56.630 56.630 56.165 0.465 RESID 300 (K): CB 35.060 35.060 33.931 1.129 RESID 300 (K): H 6.830 6.830 7.711 -0.881 RESID 301 (K): N 124.550 124.550 123.469 1.081 RESID 301 (K): HA 3.760 3.760 4.161 -0.401 RESID 301 (K): C 175.590 175.590 176.890 -1.300 RESID 301 (K): CA 56.900 56.900 57.566 -0.665 RESID 301 (K): CB 32.990 32.990 31.457 1.533 RESID 301 (K): H 8.060 8.060 8.557 -0.497 RESID 302 (M): N 122.790 122.790 119.340 3.450 RESID 302 (M): HA 4.720 4.720 4.501 0.219 RESID 302 (M): C 176.510 176.510 175.781 0.729 RESID 302 (M): CA 53.860 53.860 55.650 -1.790 RESID 302 (M): CB 32.590 32.590 33.108 -0.518 RESID 302 (M): H 7.970 7.970 8.037 -0.067 RESID 303 (D): N 124.630 124.630 120.675 3.955 RESID 303 (D): HA 5.030 5.030 4.808 0.222 RESID 303 (D): CA 52.810 52.810 52.753 0.057 RESID 303 (D): CB 41.950 41.950 43.367 -1.417 RESID 303 (D): H 8.080 8.080 7.907 0.173 RESID 304 (V): N 125.910 125.910 126.155 -0.245 RESID 304 (V): HA 3.690 3.690 3.915 -0.225 RESID 304 (V): C 176.820 176.820 176.818 0.002 RESID 304 (V): CA 64.750 64.750 63.426 1.324 RESID 304 (V): CB 31.120 31.120 31.112 0.008 RESID 304 (V): H 8.760 8.760 8.694 0.066 RESID 305 (G): N 115.560 115.560 115.252 0.308 RESID 305 (G): C 174.160 174.160 174.144 0.016 RESID 305 (G): CA 45.740 45.740 45.168 0.572 RESID 305 (G): H 8.830 8.830 8.410 0.420 RESID 306 (G): N 109.040 109.040 107.306 1.734 RESID 306 (G): C 173.030 173.030 172.488 0.542 RESID 306 (G): CA 45.040 45.040 44.703 0.337 RESID 306 (G): H 7.690 7.690 7.804 -0.114 RESID 307 (L): N 124.610 124.610 119.728 4.882 RESID 307 (L): HA 4.580 4.580 4.726 -0.146 RESID 307 (L): CA 53.470 53.470 53.973 -0.503 RESID 307 (L): CB 42.060 42.060 46.158 -4.098 RESID 307 (L): H 8.410 8.410 8.476 -0.066 RESID 308 (S): N 115.270 115.270 114.336 0.934 RESID 308 (S): HA 4.490 4.490 4.515 -0.025 RESID 308 (S): CA 57.250 57.250 58.003 -0.753 RESID 308 (S): CB 68.290 68.290 65.050 3.240 RESID 308 (S): H 7.080 7.080 8.440 -1.360 RESID 309 (D): N 121.280 121.280 121.358 -0.078 RESID 309 (D): HA 5.880 5.880 5.311 0.569 RESID 309 (D): CA 52.000 52.000 51.762 0.238 RESID 309 (D): CB 42.350 42.350 42.398 -0.048 RESID 309 (D): H 9.270 9.270 9.195 0.075 RESID 310 (P): HA 5.680 5.680 4.724 0.956 RESID 310 (P): C 179.050 179.050 175.943 3.107 RESID 310 (P): CA 62.970 62.970 62.581 0.389 RESID 310 (P): CB 32.940 32.940 32.757 0.183 RESID 311 (Y): N 122.860 122.860 120.436 2.424 RESID 311 (Y): HA 4.740 4.740 4.616 0.124 RESID 311 (Y): C 170.780 170.780 173.314 -2.534 RESID 311 (Y): CA 55.640 55.640 57.999 -2.359 RESID 311 (Y): CB 41.950 41.950 41.275 0.675 RESID 311 (Y): H 9.130 9.130 8.479 0.651 RESID 312 (V): N 120.460 120.460 122.937 -2.477 RESID 312 (V): HA 4.840 4.840 4.904 -0.064 RESID 312 (V): C 174.430 174.430 173.716 0.714 RESID 312 (V): CA 60.110 60.110 59.507 0.603 RESID 312 (V): CB 33.430 33.430 35.571 -2.141 RESID 312 (V): H 8.570 8.570 7.957 0.613 RESID 313 (K): N 125.500 125.500 117.476 8.024 RESID 313 (K): HA 4.840 4.840 4.617 0.223 RESID 313 (K): C 174.300 174.300 174.964 -0.664 RESID 313 (K): CA 54.680 54.680 54.685 -0.006 RESID 313 (K): CB 36.140 36.140 36.136 0.004 RESID 313 (K): H 9.050 9.050 8.556 0.494 RESID 314 (I): N 123.760 123.760 121.565 2.195 RESID 314 (I): HA 4.780 4.780 4.530 0.250 RESID 314 (I): C 174.700 174.700 174.013 0.687 RESID 314 (I): CA 60.050 60.050 59.793 0.257 RESID 314 (I): CB 41.800 41.800 41.485 0.315 RESID 314 (I): H 8.770 8.770 8.861 -0.091 RESID 315 (H): N 122.820 122.820 124.223 -1.403 RESID 315 (H): HA 5.340 5.340 5.022 0.318 RESID 315 (H): C 173.540 173.540 174.111 -0.571 RESID 315 (H): CA 54.590 54.590 54.759 -0.169 RESID 315 (H): CB 34.280 34.280 33.153 1.127 RESID 315 (H): H 9.070 9.070 9.099 -0.029 RESID 316 (L): N 124.780 124.780 118.379 6.401 RESID 316 (L): HA 4.760 4.760 5.214 -0.454 RESID 316 (L): C 174.720 174.720 175.064 -0.344 RESID 316 (L): CA 53.480 53.480 53.808 -0.328 RESID 316 (L): CB 44.010 44.010 44.269 -0.259 RESID 316 (L): H 8.350 8.350 8.530 -0.180 RESID 317 (M): N 125.550 125.550 121.254 4.296 RESID 317 (M): HA 5.360 5.360 5.035 0.325 RESID 317 (M): C 174.720 174.720 175.348 -0.628 RESID 317 (M): CA 53.490 53.490 54.801 -1.311 RESID 317 (M): CB 35.800 35.800 34.503 1.297 RESID 317 (M): H 9.240 9.240 8.924 0.316 RESID 318 (Q): N 118.130 118.130 124.474 -6.344 RESID 318 (Q): HA 4.350 4.350 4.470 -0.120 RESID 318 (Q): C 175.850 175.850 176.175 -0.325 RESID 318 (Q): CA 56.330 56.330 55.687 0.643 RESID 318 (Q): CB 32.240 32.240 30.241 1.999 RESID 318 (Q): H 8.510 8.510 8.322 0.188 RESID 319 (N): N 127.590 127.590 124.950 2.640 RESID 319 (N): HA 4.250 4.250 4.306 -0.056 RESID 319 (N): C 174.650 174.650 174.857 -0.207 RESID 319 (N): CA 54.180 54.180 54.081 0.099 RESID 319 (N): CB 37.640 37.640 38.303 -0.663 RESID 319 (N): H 9.430 9.430 9.452 -0.022 RESID 320 (G): N 104.030 104.030 103.242 0.788 RESID 320 (G): C 173.160 173.160 173.806 -0.646 RESID 320 (G): CA 45.480 45.480 45.433 0.047 RESID 320 (G): H 8.950 8.950 7.878 1.072 RESID 321 (K): N 120.220 120.220 122.056 -1.836 RESID 321 (K): HA 4.400 4.400 4.604 -0.204 RESID 321 (K): C 175.370 175.370 175.518 -0.148 RESID 321 (K): CA 54.340 54.340 54.516 -0.175 RESID 321 (K): CB 34.230 34.230 34.169 0.061 RESID 321 (K): H 7.650 7.650 7.731 -0.081 RESID 322 (R): N 123.540 123.540 124.973 -1.433 RESID 322 (R): HA 4.410 4.410 4.406 0.004 RESID 322 (R): C 175.650 175.650 175.854 -0.204 RESID 322 (R): CA 56.620 56.620 56.969 -0.349 RESID 322 (R): CB 29.960 29.960 29.621 0.339 RESID 322 (R): H 8.700 8.700 8.762 -0.062 RESID 323 (L): N 127.220 127.220 126.584 0.636 RESID 323 (L): HA 4.350 4.350 4.428 -0.078 RESID 323 (L): C 177.380 177.380 176.451 0.929 RESID 323 (L): CA 56.230 56.230 56.355 -0.125 RESID 323 (L): CB 42.950 42.950 43.628 -0.678 RESID 323 (L): H 9.270 9.270 8.580 0.690 RESID 324 (K): N 115.210 115.210 117.030 -1.820 RESID 324 (K): HA 4.670 4.670 4.675 -0.005 RESID 324 (K): C 174.480 174.480 174.174 0.306 RESID 324 (K): CA 54.460 54.460 55.218 -0.757 RESID 324 (K): CB 37.580 37.580 37.016 0.564 RESID 324 (K): H 7.410 7.410 7.494 -0.084 RESID 325 (K): N 122.420 122.420 119.993 2.427 RESID 325 (K): HA 5.320 5.320 4.858 0.462 RESID 325 (K): C 174.700 174.700 175.686 -0.986 RESID 325 (K): CA 54.970 54.970 54.938 0.032 RESID 325 (K): CB 35.730 35.730 35.081 0.649 RESID 325 (K): H 8.470 8.470 8.329 0.141 RESID 326 (K): N 122.740 122.740 124.118 -1.378 RESID 326 (K): HA 4.630 4.630 4.697 -0.067 RESID 326 (K): C 174.330 174.330 175.171 -0.841 RESID 326 (K): CA 53.560 53.560 56.105 -2.545 RESID 326 (K): CB 37.960 37.960 35.797 2.163 RESID 326 (K): H 8.850 8.850 9.128 -0.278 RESID 327 (K): N 118.070 118.070 124.347 -6.277 RESID 327 (K): HA 5.380 5.380 4.423 0.957 RESID 327 (K): C 174.810 174.810 176.206 -1.396 RESID 327 (K): CA 55.120 55.120 55.569 -0.449 RESID 327 (K): CB 36.900 36.900 33.718 3.182 RESID 327 (K): H 8.310 8.310 8.556 -0.246 RESID 328 (T): N 110.590 110.590 115.207 -4.617 RESID 328 (T): HA 4.850 4.850 4.825 0.025 RESID 328 (T): C 175.550 175.550 173.544 2.006 RESID 328 (T): CA 60.950 60.950 60.231 0.719 RESID 328 (T): CB 73.290 73.290 71.191 2.099 RESID 328 (T): H 8.650 8.650 7.835 0.815 RESID 329 (T): N 109.520 109.520 121.508 -11.988 RESID 329 (T): HA 4.120 4.120 4.510 -0.390 RESID 329 (T): C 173.570 173.570 172.894 0.676 RESID 329 (T): CA 62.710 62.710 62.172 0.538 RESID 329 (T): CB 70.920 70.920 69.434 1.486 RESID 329 (T): H 9.420 9.420 9.033 0.387 RESID 330 (I): N 119.070 119.070 124.695 -5.625 RESID 330 (I): HA 4.230 4.230 3.957 0.273 RESID 330 (I): C 177.050 177.050 175.087 1.963 RESID 330 (I): CA 61.060 61.060 59.662 1.398 RESID 330 (I): CB 40.200 40.200 41.057 -0.857 RESID 330 (I): H 8.060 8.060 8.396 -0.336 RESID 331 (K): N 127.440 127.440 126.981 0.459 RESID 331 (K): HA 4.620 4.620 4.461 0.159 RESID 331 (K): C 174.080 174.080 176.510 -2.430 RESID 331 (K): CA 52.170 52.170 56.077 -3.907 RESID 331 (K): CB 31.610 31.610 33.025 -1.415 RESID 331 (K): H 7.970 7.970 8.655 -0.685 RESID 332 (K): N 118.220 118.220 123.249 -5.029 RESID 332 (K): HA 4.630 4.630 4.176 0.454 RESID 332 (K): C 177.270 177.270 177.354 -0.084 RESID 332 (K): CA 55.310 55.310 57.104 -1.794 RESID 332 (K): CB 33.550 33.550 32.823 0.727 RESID 332 (K): H 8.000 8.000 8.687 -0.687 RESID 333 (N): N 122.920 122.920 117.315 5.605 RESID 333 (N): HA 4.250 4.250 4.494 -0.244 RESID 333 (N): C 173.470 173.470 173.693 -0.223 RESID 333 (N): CA 54.030 54.030 54.486 -0.456 RESID 333 (N): CB 37.910 37.910 37.385 0.525 RESID 333 (N): H 9.710 9.710 9.255 0.455 RESID 334 (T): N 112.090 112.090 107.479 4.611 RESID 334 (T): HA 4.600 4.600 4.726 -0.126 RESID 334 (T): C 170.000 170.000 173.817 -3.817 RESID 334 (T): CA 60.580 60.580 60.191 0.389 RESID 334 (T): CB 68.600 68.600 72.138 -3.538 RESID 334 (T): H 8.630 8.630 7.778 0.852 RESID 335 (L): N 121.880 121.880 119.949 1.931 RESID 335 (L): HA 4.500 4.500 4.864 -0.364 RESID 335 (L): C 173.970 173.970 176.355 -2.385 RESID 335 (L): CA 52.790 52.790 55.019 -2.229 RESID 335 (L): CB 40.560 40.560 42.974 -2.413 RESID 335 (L): H 8.530 8.530 8.497 0.033 RESID 336 (N): N 115.420 115.420 117.685 -2.265 RESID 336 (N): HA 5.500 5.500 5.450 0.050 RESID 336 (N): CA 51.190 51.190 49.695 1.495 RESID 336 (N): CB 41.620 41.620 40.033 1.587 RESID 336 (N): H 8.540 8.540 7.974 0.566 RESID 337 (P): HA 4.170 4.170 4.374 -0.204 RESID 337 (P): C 173.480 173.480 175.047 -1.567 RESID 337 (P): CA 62.710 62.710 63.587 -0.876 RESID 337 (P): CB 32.610 32.610 31.184 1.425 RESID 338 (Y): N 120.550 120.550 126.117 -5.567 RESID 338 (Y): HA 4.470 4.470 5.079 -0.609 RESID 338 (Y): C 174.390 174.390 173.567 0.823 RESID 338 (Y): CA 57.740 57.740 56.706 1.034 RESID 338 (Y): CB 40.530 40.530 41.716 -1.186 RESID 338 (Y): H 8.060 8.060 8.097 -0.037 RESID 339 (Y): N 122.140 122.140 127.508 -5.368 RESID 339 (Y): HA 4.400 4.400 4.124 0.276 RESID 339 (Y): C 175.190 175.190 173.960 1.230 RESID 339 (Y): CA 59.040 59.040 58.734 0.306 RESID 339 (Y): CB 40.290 40.290 42.023 -1.733 RESID 339 (Y): H 8.080 8.080 8.082 -0.002 RESID 340 (N): N 120.260 120.260 119.533 0.727 RESID 340 (N): HA 4.080 4.080 4.724 -0.644 RESID 340 (N): C 173.510 173.510 173.806 -0.296 RESID 340 (N): CA 53.960 53.960 54.090 -0.130 RESID 340 (N): CB 37.450 37.450 37.794 -0.344 RESID 340 (N): H 8.130 8.130 8.138 -0.008 RESID 341 (E): N 117.370 117.370 123.931 -6.561 RESID 341 (E): HA 4.300 4.300 4.644 -0.344 RESID 341 (E): C 173.000 173.000 174.847 -1.847 RESID 341 (E): CA 55.470 55.470 55.034 0.436 RESID 341 (E): CB 33.320 33.320 34.877 -1.558 RESID 341 (E): H 7.530 7.530 8.062 -0.532 RESID 342 (S): N 117.330 117.330 116.586 0.744 RESID 342 (S): HA 4.740 4.740 5.175 -0.435 RESID 342 (S): C 172.930 172.930 174.211 -1.281 RESID 342 (S): CA 56.810 56.810 57.630 -0.820 RESID 342 (S): CB 64.720 64.720 64.294 0.426 RESID 342 (S): H 8.010 8.010 8.589 -0.579 RESID 343 (F): N 123.520 123.520 126.637 -3.117 RESID 343 (F): HA 4.480 4.480 4.717 -0.237 RESID 343 (F): C 173.480 173.480 175.466 -1.986 RESID 343 (F): CA 57.280 57.280 56.745 0.535 RESID 343 (F): CB 43.130 43.130 37.906 5.224 RESID 343 (F): H 8.780 8.780 9.098 -0.318 RESID 344 (S): N 116.700 116.700 118.905 -2.205 RESID 344 (S): HA 5.480 5.480 5.189 0.291 RESID 344 (S): C 172.170 172.170 174.186 -2.016 RESID 344 (S): CA 57.210 57.210 58.681 -1.471 RESID 344 (S): CB 66.140 66.140 64.112 2.028 RESID 344 (S): H 8.430 8.430 8.191 0.239 RESID 345 (F): N 119.990 119.990 121.569 -1.579 RESID 345 (F): HA 4.800 4.800 4.620 0.180 RESID 345 (F): C 173.440 173.440 173.297 0.143 RESID 345 (F): CA 56.080 56.080 56.688 -0.608 RESID 345 (F): CB 43.520 43.520 42.355 1.165 RESID 345 (F): H 9.440 9.440 8.243 1.197 RESID 346 (E): N 124.120 124.120 129.391 -5.271 RESID 346 (E): HA 4.890 4.890 4.507 0.383 RESID 346 (E): C 175.510 175.510 175.050 0.460 RESID 346 (E): CA 55.880 55.880 55.329 0.551 RESID 346 (E): CB 29.220 29.220 28.830 0.390 RESID 346 (E): H 9.000 9.000 8.663 0.337 RESID 347 (V): N 125.140 125.140 118.863 6.277 RESID 347 (V): HA 4.390 4.390 4.461 -0.071 RESID 347 (V): CA 59.350 59.350 58.118 1.232 RESID 347 (V): CB 35.710 35.710 33.855 1.855 RESID 347 (V): H 8.470 8.470 7.550 0.920 RESID 348 (P): HA 4.550 4.550 4.744 -0.194 RESID 348 (P): C 177.330 177.330 178.097 -0.767 RESID 348 (P): CA 62.850 62.850 62.989 -0.139 RESID 348 (P): CB 32.870 32.870 31.973 0.897 RESID 349 (F): N 125.590 125.590 119.655 5.935 RESID 349 (F): HA 4.610 4.610 3.887 0.723 RESID 349 (F): C 177.630 177.630 175.844 1.786 RESID 349 (F): CA 61.050 61.050 60.271 0.779 RESID 349 (F): CB 38.960 38.960 38.133 0.827 RESID 349 (F): H 9.250 9.250 8.864 0.386 RESID 350 (E): N 116.260 116.260 115.669 0.591 RESID 350 (E): HA 3.870 3.870 3.817 0.053 RESID 350 (E): C 176.960 176.960 176.647 0.313 RESID 350 (E): CA 58.870 58.870 56.650 2.220 RESID 350 (E): CB 28.590 28.590 28.307 0.283 RESID 350 (E): H 9.120 9.120 7.613 1.507 RESID 351 (Q): N 116.390 116.390 118.755 -2.365 RESID 351 (Q): HA 4.300 4.300 4.281 0.019 RESID 351 (Q): C 177.670 177.670 177.850 -0.180 RESID 351 (Q): CA 55.020 55.020 57.109 -2.089 RESID 351 (Q): CB 30.360 30.360 29.601 0.759 RESID 351 (Q): H 8.080 8.080 7.697 0.383 RESID 352 (I): N 120.350 120.350 121.500 -1.150 RESID 352 (I): HA 3.900 3.900 3.905 -0.005 RESID 352 (I): C 174.820 174.820 175.808 -0.988 RESID 352 (I): CA 60.850 60.850 63.929 -3.079 RESID 352 (I): CB 38.610 38.610 38.166 0.444 RESID 352 (I): H 7.110 7.110 7.432 -0.322 RESID 353 (Q): N 116.230 116.230 115.238 0.992 RESID 353 (Q): HA 4.290 4.290 4.492 -0.202 RESID 353 (Q): C 176.520 176.520 175.711 0.809 RESID 353 (Q): CA 57.040 57.040 56.827 0.214 RESID 353 (Q): CB 27.700 27.700 27.999 -0.299 RESID 353 (Q): H 8.110 8.110 8.614 -0.504 RESID 354 (K): N 114.900 114.900 116.674 -1.774 RESID 354 (K): HA 4.010 4.010 4.255 -0.245 RESID 354 (K): C 175.920 175.920 175.504 0.416 RESID 354 (K): CA 55.090 55.090 56.051 -0.961 RESID 354 (K): CB 33.610 33.610 34.211 -0.601 RESID 354 (K): H 7.750 7.750 7.872 -0.122 RESID 355 (V): N 112.960 112.960 113.795 -0.835 RESID 355 (V): HA 4.810 4.810 4.290 0.520 RESID 355 (V): C 174.780 174.780 174.125 0.655 RESID 355 (V): CA 60.450 60.450 60.252 0.198 RESID 355 (V): CB 34.320 34.320 34.061 0.259 RESID 355 (V): H 6.900 6.900 7.144 -0.244 RESID 356 (Q): N 118.230 118.230 121.843 -3.613 RESID 356 (Q): HA 4.370 4.370 4.764 -0.394 RESID 356 (Q): C 174.390 174.390 174.172 0.218 RESID 356 (Q): CA 54.410 54.410 54.916 -0.506 RESID 356 (Q): CB 30.820 30.820 30.630 0.190 RESID 356 (Q): H 8.560 8.560 8.353 0.207 RESID 357 (V): N 122.080 122.080 127.383 -5.303 RESID 357 (V): HA 4.580 4.580 4.705 -0.125 RESID 357 (V): C 173.860 173.860 173.766 0.094 RESID 357 (V): CA 61.190 61.190 60.773 0.417 RESID 357 (V): CB 31.950 31.950 33.562 -1.612 RESID 357 (V): H 8.300 8.300 9.014 -0.714 RESID 358 (V): N 127.800 127.800 128.300 -0.500 RESID 358 (V): HA 4.270 4.270 5.005 -0.735 RESID 358 (V): C 174.840 174.840 174.156 0.684 RESID 358 (V): CA 61.240 61.240 59.359 1.881 RESID 358 (V): CB 33.020 33.020 35.041 -2.021 RESID 358 (V): H 9.010 9.010 9.233 -0.223 RESID 359 (V): N 129.800 129.800 129.977 -0.177 RESID 359 (V): HA 4.490 4.490 4.160 0.330 RESID 359 (V): C 173.580 173.580 175.327 -1.747 RESID 359 (V): CA 61.480 61.480 61.539 -0.059 RESID 359 (V): CB 33.530 33.530 31.351 2.179 RESID 359 (V): H 9.120 9.120 8.953 0.167 RESID 360 (T): N 122.290 122.290 120.926 1.364 RESID 360 (T): HA 4.770 4.770 4.703 0.067 RESID 360 (T): C 173.010 173.010 174.216 -1.206 RESID 360 (T): CA 61.360 61.360 60.676 0.684 RESID 360 (T): CB 70.860 70.860 69.181 1.679 RESID 360 (T): H 8.750 8.750 9.218 -0.468 RESID 361 (V): N 125.180 125.180 127.920 -2.740 RESID 361 (V): HA 4.670 4.670 4.515 0.155 RESID 361 (V): C 174.220 174.220 174.077 0.143 RESID 361 (V): CA 61.000 61.000 62.189 -1.189 RESID 361 (V): CB 31.960 31.960 32.820 -0.860 RESID 361 (V): H 8.580 8.580 8.914 -0.334 RESID 362 (L): N 127.950 127.950 126.932 1.018 RESID 362 (L): HA 4.750 4.750 4.697 0.053 RESID 362 (L): C 173.470 173.470 173.951 -0.481 RESID 362 (L): CA 55.470 55.470 53.572 1.898 RESID 362 (L): CB 44.440 44.440 47.153 -2.713 RESID 362 (L): H 8.860 8.860 8.099 0.761 RESID 363 (D): N 116.580 116.580 118.901 -2.321 RESID 363 (D): HA 4.810 4.810 5.131 -0.321 RESID 363 (D): C 175.870 175.870 174.356 1.514 RESID 363 (D): CA 52.020 52.020 52.690 -0.669 RESID 363 (D): CB 44.160 44.160 44.261 -0.101 RESID 363 (D): H 8.380 8.380 8.153 0.227 RESID 364 (Y): N 127.590 127.590 121.665 5.925 RESID 364 (Y): HA 4.310 4.310 4.667 -0.357 RESID 364 (Y): C 175.260 175.260 174.789 0.471 RESID 364 (Y): CA 59.750 59.750 55.454 4.296 RESID 364 (Y): CB 39.300 39.300 38.385 0.915 RESID 364 (Y): H 9.380 9.380 9.035 0.345 RESID 365 (D): N 131.500 131.500 122.173 9.327 RESID 365 (D): HA 4.590 4.590 4.370 0.220 RESID 365 (D): C 172.480 172.480 175.620 -3.140 RESID 365 (D): CA 52.630 52.630 55.706 -3.076 RESID 365 (D): CB 41.910 41.910 41.131 0.779 RESID 365 (D): H 7.800 7.800 8.175 -0.375 RESID 366 (K): N 120.720 120.720 122.974 -2.254 RESID 366 (K): HA 3.840 3.840 3.939 -0.099 RESID 366 (K): C 176.440 176.440 176.000 0.440 RESID 366 (K): CA 58.400 58.400 57.235 1.165 RESID 366 (K): CB 33.030 33.030 30.247 2.783 RESID 366 (K): H 8.030 8.030 8.886 -0.856 RESID 367 (I): N 117.460 117.460 113.855 3.605 RESID 367 (I): HA 4.080 4.080 3.757 0.323 RESID 367 (I): C 176.200 176.200 175.747 0.453 RESID 367 (I): CA 60.910 60.910 62.437 -1.527 RESID 367 (I): CB 38.440 38.440 35.399 3.041 RESID 367 (I): H 7.790 7.790 8.577 -0.787 RESID 368 (G): N 113.730 113.730 109.039 4.691 RESID 368 (G): C 173.460 173.460 173.029 0.431 RESID 368 (G): CA 44.190 44.190 45.481 -1.291 RESID 368 (G): H 8.160 8.160 7.635 0.525 RESID 369 (K): N 119.980 119.980 121.290 -1.310 RESID 369 (K): HA 4.260 4.260 4.697 -0.437 RESID 369 (K): C 175.270 175.270 174.569 0.701 RESID 369 (K): CA 56.030 56.030 55.968 0.062 RESID 369 (K): CB 33.090 33.090 35.181 -2.091 RESID 369 (K): H 8.020 8.020 8.014 0.006 RESID 370 (N): N 124.530 124.530 122.754 1.776 RESID 370 (N): HA 5.040 5.040 4.972 0.068 RESID 370 (N): CA 52.230 52.230 51.987 0.243 RESID 370 (N): CB 38.490 38.490 41.764 -3.274 RESID 370 (N): H 8.730 8.730 8.600 0.130 RESID 371 (D): N 123.520 123.520 118.880 4.640 RESID 371 (D): HA 4.590 4.590 4.677 -0.087 RESID 371 (D): CA 53.980 53.980 53.294 0.686 RESID 371 (D): CB 42.940 42.940 43.251 -0.311 RESID 371 (D): H 8.550 8.550 8.310 0.240 RESID 372 (A): N 124.120 124.120 121.098 3.022 RESID 372 (A): HA 4.210 4.210 4.203 0.007 RESID 372 (A): C 177.140 177.140 176.713 0.427 RESID 372 (A): CA 52.910 52.910 53.191 -0.281 RESID 372 (A): CB 17.740 17.740 17.431 0.309 RESID 372 (A): H 8.870 8.870 8.304 0.566 RESID 373 (I): N 123.110 123.110 116.871 6.239 RESID 373 (I): HA 3.850 3.850 4.316 -0.466 RESID 373 (I): C 176.450 176.450 176.084 0.366 RESID 373 (I): CA 64.670 64.670 61.009 3.661 RESID 373 (I): CB 38.900 38.900 39.616 -0.716 RESID 373 (I): H 9.490 9.490 7.894 1.596 RESID 374 (G): N 99.210 99.210 106.405 -7.195 RESID 374 (G): C 170.160 170.160 171.527 -1.367 RESID 374 (G): CA 46.130 46.130 45.495 0.635 RESID 374 (G): H 7.310 7.310 7.550 -0.240 RESID 375 (K): N 119.580 119.580 122.548 -2.968 RESID 375 (K): HA 5.520 5.520 5.674 -0.154 RESID 375 (K): C 173.600 173.600 174.786 -1.186 RESID 375 (K): CA 55.130 55.130 55.022 0.108 RESID 375 (K): CB 39.040 39.040 37.174 1.866 RESID 375 (K): H 9.600 9.600 8.848 0.752 RESID 376 (V): N 116.620 116.620 121.912 -5.292 RESID 376 (V): HA 4.670 4.670 4.264 0.406 RESID 376 (V): C 172.040 172.040 172.998 -0.958 RESID 376 (V): CA 60.670 60.670 59.834 0.836 RESID 376 (V): CB 35.220 35.220 35.706 -0.486 RESID 376 (V): H 8.910 8.910 8.168 0.742 RESID 377 (F): N 120.920 120.920 120.926 -0.006 RESID 377 (F): HA 5.690 5.690 5.592 0.098 RESID 377 (F): CA 55.460 55.460 54.718 0.743 RESID 377 (F): CB 44.420 44.420 41.346 3.074 RESID 377 (F): H 8.560 8.560 7.703 0.857 RESID 378 (V): N 108.500 108.500 116.286 -7.786 RESID 378 (V): HA 4.150 4.150 4.561 -0.411 RESID 378 (V): CA 58.140 58.140 59.540 -1.400 RESID 378 (V): CB 33.750 33.750 34.672 -0.922 RESID 378 (V): H 8.320 8.320 8.782 -0.462 RESID 379 (G): CA 41.340 41.340 44.800 -3.459 RESID 380 (Y): HA 4.010 4.010 4.136 -0.126 RESID 380 (Y): CA 59.880 59.880 61.291 -1.411 RESID 380 (Y): CB 37.860 37.860 39.033 -1.173 RESID 381 (N): HA 4.250 4.250 4.243 0.007 RESID 381 (N): CA 54.170 54.170 52.596 1.574 RESID 381 (N): CB 37.810 37.810 36.465 1.345 RESID 382 (S): HA 4.140 4.140 4.704 -0.564 RESID 382 (S): C 172.760 172.760 174.403 -1.643 RESID 382 (S): CA 58.610 58.610 57.214 1.396 RESID 382 (S): CB 64.620 64.620 65.244 -0.624 RESID 383 (T): N 106.230 106.230 116.855 -10.625 RESID 383 (T): HA 4.730 4.730 4.483 0.247 RESID 383 (T): C 176.030 176.030 176.034 -0.004 RESID 383 (T): CA 60.120 60.120 62.295 -2.175 RESID 383 (T): CB 72.950 72.950 69.851 3.099 RESID 383 (T): H 7.710 7.710 8.305 -0.595 RESID 384 (G): N 108.400 108.400 109.531 -1.131 RESID 384 (G): C 175.920 175.920 175.913 0.007 RESID 384 (G): CA 47.150 47.150 47.212 -0.062 RESID 384 (G): H 8.840 8.840 8.639 0.201 RESID 385 (A): N 129.610 129.610 124.895 4.715 RESID 385 (A): HA 4.110 4.110 3.984 0.126 RESID 385 (A): C 179.670 179.670 180.066 -0.396 RESID 385 (A): CA 54.310 54.310 55.264 -0.953 RESID 385 (A): CB 18.100 18.100 18.374 -0.274 RESID 385 (A): H 9.310 9.310 8.575 0.735 RESID 386 (E): N 121.720 121.720 119.210 2.510 RESID 386 (E): HA 4.110 4.110 4.059 0.051 RESID 386 (E): C 175.960 175.960 179.165 -3.205 RESID 386 (E): CA 62.450 62.450 59.781 2.669 RESID 386 (E): CB 29.830 29.830 29.020 0.810 RESID 386 (E): H 8.140 8.140 8.273 -0.133 RESID 387 (L): N 122.820 122.820 121.620 1.200 RESID 387 (L): HA 4.140 4.140 4.260 -0.120 RESID 387 (L): C 179.580 179.580 178.916 0.664 RESID 387 (L): CA 56.900 56.900 57.633 -0.733 RESID 387 (L): CB 40.270 40.270 41.737 -1.468 RESID 387 (L): H 6.570 6.570 8.248 -1.678 RESID 388 (R): N 119.950 119.950 120.679 -0.729 RESID 388 (R): HA 4.090 4.090 4.054 0.036 RESID 388 (R): C 177.240 177.240 178.175 -0.935 RESID 388 (R): CA 59.220 59.220 59.203 0.017 RESID 388 (R): CB 29.990 29.990 29.666 0.324 RESID 388 (R): H 8.120 8.120 8.488 -0.368 RESID 389 (H): N 118.040 118.040 118.046 -0.006 RESID 389 (H): HA 4.560 4.560 4.805 -0.245 RESID 389 (H): CA 57.520 57.520 58.033 -0.513 RESID 389 (H): CB 32.980 32.980 30.005 2.975 RESID 389 (H): H 7.510 7.510 8.139 -0.629 RESID 390 (W): N 118.700 118.700 121.329 -2.629 RESID 390 (W): HA 4.010 4.010 4.354 -0.344 RESID 390 (W): C 176.900 176.900 177.309 -0.409 RESID 390 (W): CA 60.240 60.240 60.229 0.011 RESID 390 (W): CB 30.800 30.800 29.983 0.817 RESID 390 (W): H 7.650 7.650 8.312 -0.662 RESID 391 (S): N 113.110 113.110 112.144 0.966 RESID 391 (S): HA 4.010 4.010 4.541 -0.531 RESID 391 (S): C 177.460 177.460 174.182 3.278 RESID 391 (S): CA 61.970 61.970 59.505 2.465 RESID 391 (S): CB 62.490 62.490 62.407 0.083 RESID 391 (S): H 9.060 9.060 8.502 0.558 RESID 392 (D): N 123.980 123.980 119.895 4.085 RESID 392 (D): HA 4.380 4.380 4.727 -0.347 RESID 392 (D): C 178.830 178.830 176.607 2.223 RESID 392 (D): CA 57.570 57.570 54.912 2.658 RESID 392 (D): CB 40.040 40.040 42.116 -2.076 RESID 392 (D): H 8.870 8.870 7.734 1.136 RESID 393 (M): N 121.910 121.910 119.128 2.782 RESID 393 (M): HA 3.970 3.970 4.608 -0.638 RESID 393 (M): C 179.000 179.000 177.107 1.893 RESID 393 (M): CA 59.350 59.350 56.586 2.764 RESID 393 (M): CB 32.590 32.590 34.160 -1.570 RESID 393 (M): H 7.960 7.960 8.039 -0.079 RESID 394 (L): N 118.500 118.500 116.719 1.781 RESID 394 (L): HA 3.890 3.890 4.802 -0.912 RESID 394 (L): C 178.170 178.170 177.840 0.330 RESID 394 (L): CA 56.880 56.880 54.625 2.255 RESID 394 (L): CB 41.730 41.730 40.107 1.623 RESID 394 (L): H 7.610 7.610 7.371 0.239 RESID 395 (A): N 118.600 118.600 120.956 -2.356 RESID 395 (A): HA 4.220 4.220 3.961 0.259 RESID 395 (A): C 176.770 176.770 176.887 -0.117 RESID 395 (A): CA 52.850 52.850 53.897 -1.047 RESID 395 (A): CB 19.460 19.460 18.887 0.573 RESID 395 (A): H 7.850 7.850 7.875 -0.025 RESID 396 (N): N 115.840 115.840 114.272 1.568 RESID 396 (N): HA 5.100 5.100 4.869 0.231 RESID 396 (N): CA 51.110 51.110 53.388 -2.278 RESID 396 (N): CB 40.740 40.740 38.923 1.817 RESID 396 (N): H 7.150 7.150 7.660 -0.510 RESID 397 (P): HA 4.750 4.750 4.507 0.243 RESID 397 (P): C 177.390 177.390 176.678 0.712 RESID 397 (P): CA 63.910 63.910 63.223 0.687 RESID 397 (P): CB 32.250 32.250 32.182 0.068 RESID 398 (R): N 111.560 111.560 117.768 -6.208 RESID 398 (R): HA 3.530 3.530 4.596 -1.066 RESID 398 (R): C 174.880 174.880 175.886 -1.006 RESID 398 (R): CA 58.750 58.750 55.565 3.186 RESID 398 (R): CB 29.040 29.040 30.552 -1.512 RESID 398 (R): H 8.300 8.300 8.610 -0.310 RESID 399 (R): N 120.840 120.840 122.384 -1.544 RESID 399 (R): HA 4.800 4.800 4.466 0.334 RESID 399 (R): CA 53.050 53.050 52.976 0.074 RESID 399 (R): CB 31.420 31.420 29.130 2.290 RESID 399 (R): H 7.980 7.980 8.299 -0.319 RESID 400 (P): HA 4.810 4.810 4.618 0.192 RESID 400 (P): C 176.610 176.610 175.481 1.129 RESID 400 (P): CA 61.490 61.490 61.998 -0.508 RESID 400 (P): CB 43.560 43.560 30.723 12.837 RESID 401 (I): N 123.900 123.900 123.915 -0.015 RESID 401 (I): HA 4.530 4.530 4.123 0.407 RESID 401 (I): C 176.480 176.480 175.639 0.841 RESID 401 (I): CA 58.360 58.360 60.084 -1.724 RESID 401 (I): CB 39.250 39.250 36.732 2.518 RESID 401 (I): H 9.000 9.000 7.849 1.151 RESID 402 (A): N 137.830 137.830 131.885 5.945 RESID 402 (A): HA 4.920 4.920 5.136 -0.216 RESID 402 (A): C 175.260 175.260 176.486 -1.226 RESID 402 (A): CA 51.090 51.090 50.980 0.110 RESID 402 (A): CB 20.360 20.360 21.162 -0.802 RESID 402 (A): H 9.560 9.560 8.607 0.953 RESID 403 (Q): N 119.730 119.730 119.061 0.669 RESID 403 (Q): HA 4.020 4.020 4.498 -0.478 RESID 403 (Q): C 173.700 173.700 173.728 -0.028 RESID 403 (Q): CA 55.050 55.050 54.470 0.580 RESID 403 (Q): CB 32.660 32.660 31.719 0.941 RESID 403 (Q): H 7.620 7.620 8.692 -1.072 RESID 404 (W): N 123.420 123.420 121.015 2.405 RESID 404 (W): HA 4.510 4.510 5.225 -0.715 RESID 404 (W): C 176.280 176.280 175.048 1.232 RESID 404 (W): CA 57.880 57.880 54.858 3.022 RESID 404 (W): CB 30.110 30.110 30.254 -0.144 RESID 404 (W): H 8.310 8.310 7.567 0.743 RESID 405 (H): N 117.210 117.210 124.733 -7.523 RESID 405 (H): HA 4.810 4.810 4.952 -0.142 RESID 405 (H): C 173.490 173.490 174.844 -1.354 RESID 405 (H): CA 55.160 55.160 55.132 0.028 RESID 405 (H): CB 33.410 33.410 33.549 -0.139 RESID 405 (H): H 9.470 9.470 8.830 0.640 RESID 406 (T): N 122.780 122.780 117.895 4.885 RESID 406 (T): HA 4.840 4.840 4.379 0.461 RESID 406 (T): C 174.350 174.350 174.015 0.335 RESID 406 (T): CA 62.650 62.650 62.888 -0.237 RESID 406 (T): CB 70.330 70.330 69.240 1.089 RESID 406 (T): H 9.430 9.430 8.016 1.414 RESID 407 (L): N 124.890 124.890 122.762 2.128 RESID 407 (L): HA 3.910 3.910 4.501 -0.591 RESID 407 (L): C 175.480 175.480 175.912 -0.432 RESID 407 (L): CA 55.950 55.950 53.511 2.439 RESID 407 (L): CB 43.050 43.050 45.075 -2.025 RESID 407 (L): H 8.730 8.730 8.429 0.301 RESID 408 (Q): N 119.630 119.630 117.858 1.772 RESID 408 (Q): HA 4.680 4.680 4.734 -0.054 RESID 408 (Q): C 175.100 175.100 175.475 -0.375 RESID 408 (Q): CA 53.830 53.830 53.922 -0.092 RESID 408 (Q): CB 32.150 32.150 32.408 -0.258 RESID 408 (Q): H 8.470 8.470 8.893 -0.423 RESID 409 (V): N 119.820 119.820 117.111 2.709 RESID 409 (V): HA 3.850 3.850 4.265 -0.415 RESID 409 (V): C 178.020 178.020 176.868 1.152 RESID 409 (V): CA 63.130 63.130 61.348 1.782 RESID 409 (V): CB 32.500 32.500 33.243 -0.744 RESID 409 (V): H 8.410 8.410 8.379 0.031 RESID 410 (E): N 127.170 127.170 120.647 6.523 RESID 410 (E): HA 3.490 3.490 4.018 -0.528 RESID 410 (E): C 176.850 176.850 179.042 -2.192 RESID 410 (E): CA 60.610 60.610 59.904 0.706 RESID 410 (E): CB 29.530 29.530 29.002 0.528 RESID 410 (E): H 8.940 8.940 8.944 -0.004 RESID 411 (E): N 115.780 115.780 118.860 -3.080 RESID 411 (E): HA 3.950 3.950 4.037 -0.087 RESID 411 (E): C 179.050 179.050 179.128 -0.078 RESID 411 (E): CA 59.920 59.920 59.711 0.209 RESID 411 (E): CB 28.940 28.940 28.997 -0.057 RESID 411 (E): H 9.070 9.070 8.855 0.215 RESID 412 (E): N 118.520 118.520 118.016 0.504 RESID 412 (E): HA 4.050 4.050 4.150 -0.100 RESID 412 (E): C 178.870 178.870 177.993 0.877 RESID 412 (E): CA 58.590 58.590 58.875 -0.285 RESID 412 (E): CB 29.190 29.190 29.200 -0.010 RESID 412 (E): H 7.080 7.080 7.903 -0.823 RESID 413 (V): N 121.110 121.110 119.443 1.667 RESID 413 (V): HA 3.680 3.680 4.104 -0.424 RESID 413 (V): C 177.970 177.970 177.329 0.641 RESID 413 (V): CA 66.140 66.140 64.028 2.112 RESID 413 (V): CB 31.620 31.620 32.724 -1.104 RESID 413 (V): H 7.550 7.550 7.616 -0.066 RESID 414 (D): N 120.040 120.040 121.577 -1.537 RESID 414 (D): HA 4.020 4.020 4.336 -0.316 RESID 414 (D): C 178.910 178.910 177.922 0.988 RESID 414 (D): CA 57.620 57.620 57.697 -0.077 RESID 414 (D): CB 38.690 38.690 40.951 -2.261 RESID 414 (D): H 8.660 8.660 8.622 0.038 RESID 415 (A): N 121.010 121.010 119.216 1.794 RESID 415 (A): HA 4.020 4.020 4.456 -0.436 RESID 415 (A): C 179.930 179.930 178.175 1.755 RESID 415 (A): CA 54.820 54.820 53.121 1.699 RESID 415 (A): CB 17.910 17.910 18.747 -0.837 RESID 415 (A): H 7.270 7.270 7.591 -0.321 RESID 416 (M): N 116.980 116.980 117.525 -0.545 RESID 416 (M): HA 4.150 4.150 4.397 -0.247 RESID 416 (M): C 177.990 177.990 177.748 0.242 RESID 416 (M): CA 57.600 57.600 56.278 1.322 RESID 416 (M): CB 33.140 33.140 34.017 -0.877 RESID 416 (M): H 7.410 7.410 7.601 -0.191 RESID 417 (L): N 118.550 118.550 117.744 0.806 RESID 417 (L): HA 3.540 3.540 4.604 -1.064 RESID 417 (L): C 176.810 176.810 177.316 -0.506 RESID 417 (L): CA 55.670 55.670 56.644 -0.974 RESID 417 (L): CB 42.650 42.650 40.749 1.901 RESID 417 (L): H 7.560 7.560 8.072 -0.512 RESID 418 (A): N 119.940 119.940 122.835 -2.895 RESID 418 (A): HA 4.010 4.010 4.246 -0.236 RESID 418 (A): C 177.010 177.010 176.978 0.032 RESID 418 (A): CA 52.310 52.310 51.556 0.754 RESID 418 (A): CB 18.700 18.700 17.457 1.243 RESID 418 (A): H 7.080 7.080 7.684 -0.604 RESID 419 (V): N 118.810 118.810 120.054 -1.244 RESID 419 (V): HA 3.840 3.840 3.748 0.092 RESID 419 (V): C 175.760 175.760 175.835 -0.075 RESID 419 (V): CA 62.930 62.930 63.403 -0.473 RESID 419 (V): CB 32.450 32.450 31.312 1.138 RESID 419 (V): H 7.560 7.560 7.956 -0.396 RESID 420 (K): N 126.620 126.620 123.142 3.478 RESID 420 (K): HA 4.260 4.260 4.242 0.018 RESID 420 (K): C 175.210 175.210 175.815 -0.605 RESID 420 (K): CA 56.050 56.050 57.009 -0.959 RESID 420 (K): CB 33.050 33.050 33.261 -0.211 RESID 420 (K): H 8.290 8.290 8.599 -0.309 N HA C CA CB H RESID 273 (L): 5.815 -0.346 -0.881 1.832 1.504 0.497 RESID 274 (G): -3.464 ----- -0.546 -0.225 ----- -0.499 RESID 275 (D): -9.203 0.287 0.622 -0.821 2.083 0.146 RESID 276 (I): -3.714 0.758 -0.091 -1.490 0.585 1.033 RESID 277 (C): 1.577 -0.524 0.211 -0.443 -1.321 -0.009 RESID 278 (F): -4.400 0.079 -0.842 0.126 1.802 -0.058 RESID 279 (S): 0.283 0.808 -0.864 -2.537 1.874 0.718 RESID 280 (L): -5.370 0.331 -0.490 -1.167 5.442 0.300 RESID 281 (R): 1.273 0.245 0.129 -0.267 1.526 -0.005 RESID 282 (Y): 6.810 0.667 0.591 0.019 -3.324 0.682 RESID 283 (V): 2.646 -0.155 ----- -0.417 -0.044 -0.301 RESID 284 (P): ----- -0.568 0.629 1.138 0.578 ----- RESID 285 (T): -3.448 -0.368 0.469 0.589 -0.136 -0.042 RESID 286 (A): -2.440 -0.174 -0.259 -0.908 -0.735 -0.785 RESID 287 (G): 0.545 ----- 1.328 2.188 ----- -0.608 RESID 288 (K): -0.150 -0.207 -0.619 0.679 -0.535 -0.359 RESID 289 (L): 9.545 0.990 -2.293 -2.483 2.719 0.241 RESID 290 (T): 6.088 0.672 -0.105 0.951 2.870 1.338 RESID 291 (V): 4.987 0.861 -1.091 -3.160 3.228 1.450 RESID 292 (V): -0.311 -0.476 1.941 0.399 -0.393 -0.050 RESID 293 (I): -2.646 -0.352 -0.561 -3.038 -3.542 0.387 RESID 294 (L): 1.474 -0.342 -1.669 1.675 -1.181 -0.191 RESID 295 (E): -1.062 -0.432 -2.397 0.359 -0.440 -0.340 RESID 296 (A): 1.069 0.889 -0.624 -1.164 0.203 1.236 RESID 297 (K): -5.643 0.656 -1.233 -0.144 6.451 0.488 RESID 298 (N): -0.416 -0.588 -1.485 0.099 -3.365 0.543 RESID 299 (L): -9.356 -0.053 -0.758 1.268 2.815 0.463 RESID 300 (K): -3.780 -0.332 -1.013 0.465 1.129 -0.881 RESID 301 (K): 1.081 -0.401 -1.300 -0.665 1.533 -0.497 RESID 302 (M): 3.450 0.219 0.729 -1.790 -0.518 -0.067 RESID 303 (D): 3.955 0.222 ----- 0.057 -1.417 0.173 RESID 304 (V): -0.245 -0.225 0.002 1.324 0.008 0.066 RESID 305 (G): 0.308 ----- 0.016 0.572 ----- 0.420 RESID 306 (G): 1.734 ----- 0.542 0.337 ----- -0.114 RESID 307 (L): 4.882 -0.146 ----- -0.503 -4.098 -0.066 RESID 308 (S): 0.934 -0.025 ----- -0.753 3.240 -1.360 RESID 309 (D): -0.078 0.569 ----- 0.238 -0.048 0.075 RESID 310 (P): ----- 0.956 3.107 0.389 0.183 ----- RESID 311 (Y): 2.424 0.124 -2.534 -2.359 0.675 0.651 RESID 312 (V): -2.477 -0.064 0.714 0.603 -2.141 0.613 RESID 313 (K): 8.024 0.223 -0.664 -0.006 0.004 0.494 RESID 314 (I): 2.195 0.250 0.687 0.257 0.315 -0.091 RESID 315 (H): -1.403 0.318 -0.571 -0.169 1.127 -0.029 RESID 316 (L): 6.401 -0.454 -0.344 -0.328 -0.259 -0.180 RESID 317 (M): 4.296 0.325 -0.628 -1.311 1.297 0.316 RESID 318 (Q): -6.344 -0.120 -0.325 0.643 1.999 0.188 RESID 319 (N): 2.640 -0.056 -0.207 0.099 -0.663 -0.022 RESID 320 (G): 0.788 ----- -0.646 0.047 ----- 1.072 RESID 321 (K): -1.836 -0.204 -0.148 -0.175 0.061 -0.081 RESID 322 (R): -1.433 0.004 -0.204 -0.349 0.339 -0.062 RESID 323 (L): 0.636 -0.078 0.929 -0.125 -0.678 0.690 RESID 324 (K): -1.820 -0.005 0.306 -0.757 0.564 -0.084 RESID 325 (K): 2.427 0.462 -0.986 0.032 0.649 0.141 RESID 326 (K): -1.378 -0.067 -0.841 -2.545 2.163 -0.278 RESID 327 (K): -6.277 0.957 -1.396 -0.449 3.182 -0.246 RESID 328 (T): -4.617 0.025 2.006 0.719 2.099 0.815 RESID 329 (T): -11.988 -0.390 0.676 0.538 1.486 0.387 RESID 330 (I): -5.625 0.273 1.963 1.398 -0.857 -0.336 RESID 331 (K): 0.459 0.159 -2.430 -3.907 -1.415 -0.685 RESID 332 (K): -5.029 0.454 -0.084 -1.794 0.727 -0.687 RESID 333 (N): 5.605 -0.244 -0.223 -0.456 0.525 0.455 RESID 334 (T): 4.611 -0.126 -3.817 0.389 -3.538 0.852 RESID 335 (L): 1.931 -0.364 -2.385 -2.229 -2.413 0.033 RESID 336 (N): -2.265 0.050 ----- 1.495 1.587 0.566 RESID 337 (P): ----- -0.204 -1.567 -0.876 1.425 ----- RESID 338 (Y): -5.567 -0.609 0.823 1.034 -1.186 -0.037 RESID 339 (Y): -5.368 0.276 1.230 0.306 -1.733 -0.002 RESID 340 (N): 0.727 -0.644 -0.296 -0.130 -0.344 -0.008 RESID 341 (E): -6.561 -0.344 -1.847 0.436 -1.558 -0.532 RESID 342 (S): 0.744 -0.435 -1.281 -0.820 0.426 -0.579 RESID 343 (F): -3.117 -0.237 -1.986 0.535 5.224 -0.318 RESID 344 (S): -2.205 0.291 -2.016 -1.471 2.028 0.239 RESID 345 (F): -1.579 0.180 0.143 -0.608 1.165 1.197 RESID 346 (E): -5.271 0.383 0.460 0.551 0.390 0.337 RESID 347 (V): 6.277 -0.071 ----- 1.232 1.855 0.920 RESID 348 (P): ----- -0.194 -0.767 -0.139 0.897 ----- RESID 349 (F): 5.935 0.723 1.786 0.779 0.827 0.386 RESID 350 (E): 0.591 0.053 0.313 2.220 0.283 1.507 RESID 351 (Q): -2.365 0.019 -0.180 -2.089 0.759 0.383 RESID 352 (I): -1.150 -0.005 -0.988 -3.079 0.444 -0.322 RESID 353 (Q): 0.992 -0.202 0.809 0.214 -0.299 -0.504 RESID 354 (K): -1.774 -0.245 0.416 -0.961 -0.601 -0.122 RESID 355 (V): -0.835 0.520 0.655 0.198 0.259 -0.244 RESID 356 (Q): -3.613 -0.394 0.218 -0.506 0.190 0.207 RESID 357 (V): -5.303 -0.125 0.094 0.417 -1.612 -0.714 RESID 358 (V): -0.500 -0.735 0.684 1.881 -2.021 -0.223 RESID 359 (V): -0.177 0.330 -1.747 -0.059 2.179 0.167 RESID 360 (T): 1.364 0.067 -1.206 0.684 1.679 -0.468 RESID 361 (V): -2.740 0.155 0.143 -1.189 -0.860 -0.334 RESID 362 (L): 1.018 0.053 -0.481 1.898 -2.713 0.761 RESID 363 (D): -2.321 -0.321 1.514 -0.669 -0.101 0.227 RESID 364 (Y): 5.925 -0.357 0.471 4.296 0.915 0.345 RESID 365 (D): 9.327 0.220 -3.140 -3.076 0.779 -0.375 RESID 366 (K): -2.254 -0.099 0.440 1.165 2.783 -0.856 RESID 367 (I): 3.605 0.323 0.453 -1.527 3.041 -0.787 RESID 368 (G): 4.691 ----- 0.431 -1.291 ----- 0.525 RESID 369 (K): -1.310 -0.437 0.701 0.062 -2.091 0.006 RESID 370 (N): 1.776 0.068 ----- 0.243 -3.274 0.130 RESID 371 (D): 4.640 -0.087 ----- 0.686 -0.311 0.240 RESID 372 (A): 3.022 0.007 0.427 -0.281 0.309 0.566 RESID 373 (I): 6.239 -0.466 0.366 3.661 -0.716 1.596 RESID 374 (G): -7.195 ----- -1.367 0.635 ----- -0.240 RESID 375 (K): -2.968 -0.154 -1.186 0.108 1.866 0.752 RESID 376 (V): -5.292 0.406 -0.958 0.836 -0.486 0.742 RESID 377 (F): -0.006 0.098 ----- 0.743 3.074 0.857 RESID 378 (V): -7.786 -0.411 ----- -1.400 -0.922 -0.462 RESID 379 (G): ----- ----- ----- -3.459 ----- ----- RESID 380 (Y): ----- -0.126 ----- -1.411 -1.173 ----- RESID 381 (N): ----- 0.007 ----- 1.574 1.345 ----- RESID 382 (S): ----- -0.564 -1.643 1.396 -0.624 ----- RESID 383 (T): -10.625 0.247 -0.004 -2.175 3.099 -0.595 RESID 384 (G): -1.131 ----- 0.007 -0.062 ----- 0.201 RESID 385 (A): 4.715 0.126 -0.396 -0.953 -0.274 0.735 RESID 386 (E): 2.510 0.051 -3.205 2.669 0.810 -0.133 RESID 387 (L): 1.200 -0.120 0.664 -0.733 -1.468 -1.678 RESID 388 (R): -0.729 0.036 -0.935 0.017 0.324 -0.368 RESID 389 (H): -0.006 -0.245 ----- -0.513 2.975 -0.629 RESID 390 (W): -2.629 -0.344 -0.409 0.011 0.817 -0.662 RESID 391 (S): 0.966 -0.531 3.278 2.465 0.083 0.558 RESID 392 (D): 4.085 -0.347 2.223 2.658 -2.076 1.136 RESID 393 (M): 2.782 -0.638 1.893 2.764 -1.570 -0.079 RESID 394 (L): 1.781 -0.912 0.330 2.255 1.623 0.239 RESID 395 (A): -2.356 0.259 -0.117 -1.047 0.573 -0.025 RESID 396 (N): 1.568 0.231 ----- -2.278 1.817 -0.510 RESID 397 (P): ----- 0.243 0.712 0.687 0.068 ----- RESID 398 (R): -6.208 -1.066 -1.006 3.186 -1.512 -0.310 RESID 399 (R): -1.544 0.334 ----- 0.074 2.290 -0.319 RESID 400 (P): ----- 0.192 1.129 -0.508 12.837 ----- RESID 401 (I): -0.015 0.407 0.841 -1.724 2.518 1.151 RESID 402 (A): 5.945 -0.216 -1.226 0.110 -0.802 0.953 RESID 403 (Q): 0.669 -0.478 -0.028 0.580 0.941 -1.072 RESID 404 (W): 2.405 -0.715 1.232 3.022 -0.144 0.743 RESID 405 (H): -7.523 -0.142 -1.354 0.028 -0.139 0.640 RESID 406 (T): 4.885 0.461 0.335 -0.237 1.089 1.414 RESID 407 (L): 2.128 -0.591 -0.432 2.439 -2.025 0.301 RESID 408 (Q): 1.772 -0.054 -0.375 -0.092 -0.258 -0.423 RESID 409 (V): 2.709 -0.415 1.152 1.782 -0.744 0.031 RESID 410 (E): 6.523 -0.528 -2.192 0.706 0.528 -0.004 RESID 411 (E): -3.080 -0.087 -0.078 0.209 -0.057 0.215 RESID 412 (E): 0.504 -0.100 0.877 -0.285 -0.010 -0.823 RESID 413 (V): 1.667 -0.424 0.641 2.112 -1.104 -0.066 RESID 414 (D): -1.537 -0.316 0.988 -0.077 -2.261 0.038 RESID 415 (A): 1.794 -0.436 1.755 1.699 -0.837 -0.321 RESID 416 (M): -0.545 -0.247 0.242 1.322 -0.877 -0.191 RESID 417 (L): 0.806 -1.064 -0.506 -0.974 1.901 -0.512 RESID 418 (A): -2.895 -0.236 0.032 0.754 1.243 -0.604 RESID 419 (V): -1.244 0.092 -0.075 -0.473 1.138 -0.396 RESID 420 (K): 3.478 0.018 -0.605 -0.959 -0.211 -0.309 DATA CS_STAT_INFO N RMS: 4.054 ppm Count: 139 Average Difference: 0.095 +/- 4.068 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 158 Average Difference: 0.036 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 132 Average Difference: 0.177 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.430 ppm Count: 149 Average Difference: -0.016 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 2.092 ppm Count: 140 Average Difference: -0.413 +/- 2.058 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 139 Average Difference: -0.084 +/- 0.594 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 117.881 5.919 RESID 272 (K): HA 4.190 4.190 4.035 0.155 RESID 272 (K): C 176.410 176.410 175.726 0.684 RESID 272 (K): CA 56.160 56.160 57.035 -0.875 RESID 272 (K): CB 31.950 31.950 31.934 0.016 RESID 272 (K): H 8.470 8.470 8.572 -0.102 RESID 273 (L): N 125.150 125.150 121.547 3.603 RESID 273 (L): HA 4.200 4.200 4.129 0.071 RESID 273 (L): C 175.130 175.130 175.974 -0.844 RESID 273 (L): CA 55.940 55.940 54.567 1.373 RESID 273 (L): CB 43.330 43.330 40.791 2.539 RESID 273 (L): H 8.610 8.610 7.959 0.651 RESID 274 (G): N 102.380 102.380 108.541 -6.161 RESID 274 (G): C 171.630 171.630 172.044 -0.414 RESID 274 (G): CA 44.480 44.480 44.667 -0.187 RESID 274 (G): H 7.170 7.170 7.961 -0.791 RESID 275 (D): N 116.430 116.430 125.356 -8.926 RESID 275 (D): HA 5.760 5.760 5.209 0.551 RESID 275 (D): C 174.880 174.880 173.986 0.894 RESID 275 (D): CA 53.160 53.160 53.609 -0.449 RESID 275 (D): CB 45.720 45.720 43.305 2.415 RESID 275 (D): H 8.500 8.500 8.125 0.375 RESID 276 (I): N 118.640 118.640 123.815 -5.175 RESID 276 (I): HA 5.220 5.220 4.414 0.806 RESID 276 (I): C 173.900 173.900 173.581 0.319 RESID 276 (I): CA 58.730 58.730 60.192 -1.462 RESID 276 (I): CB 43.680 43.680 43.114 0.566 RESID 276 (I): H 9.930 9.930 8.848 1.082 RESID 277 (C): N 128.550 128.550 126.473 2.077 RESID 277 (C): HA 4.560 4.560 4.942 -0.382 RESID 277 (C): C 173.900 173.900 173.603 0.297 RESID 277 (C): CA 56.340 56.340 56.292 0.048 RESID 277 (C): CB 25.930 25.930 27.747 -1.817 RESID 277 (C): H 8.920 8.920 8.848 0.072 RESID 278 (F): N 121.320 121.320 125.119 -3.799 RESID 278 (F): HA 5.330 5.330 5.287 0.043 RESID 278 (F): C 173.180 173.180 174.687 -1.507 RESID 278 (F): CA 54.720 54.720 54.387 0.333 RESID 278 (F): CB 43.080 43.080 40.587 2.493 RESID 278 (F): H 7.650 7.650 7.445 0.205 RESID 279 (S): N 116.160 116.160 116.935 -0.775 RESID 279 (S): HA 5.870 5.870 4.992 0.878 RESID 279 (S): C 172.820 172.820 173.979 -1.159 RESID 279 (S): CA 54.990 54.990 57.828 -2.838 RESID 279 (S): CB 66.260 66.260 63.406 2.854 RESID 279 (S): H 9.920 9.920 9.382 0.538 RESID 280 (L): N 121.460 121.460 127.997 -6.537 RESID 280 (L): HA 5.100 5.100 4.423 0.677 RESID 280 (L): C 174.900 174.900 175.937 -1.037 RESID 280 (L): CA 53.020 53.020 55.187 -2.167 RESID 280 (L): CB 46.790 46.790 40.826 5.964 RESID 280 (L): H 8.270 8.270 8.321 -0.051 RESID 281 (R): N 120.480 120.480 122.013 -1.533 RESID 281 (R): HA 4.740 4.740 4.700 0.040 RESID 281 (R): C 173.410 173.410 173.576 -0.166 RESID 281 (R): CA 54.810 54.810 54.202 0.608 RESID 281 (R): CB 34.560 34.560 33.056 1.504 RESID 281 (R): H 8.240 8.240 7.824 0.416 RESID 282 (Y): N 127.490 127.490 120.842 6.648 RESID 282 (Y): HA 5.490 5.490 4.718 0.772 RESID 282 (Y): C 174.270 174.270 173.675 0.595 RESID 282 (Y): CA 56.410 56.410 56.308 0.102 RESID 282 (Y): CB 39.740 39.740 42.660 -2.920 RESID 282 (Y): H 9.370 9.370 8.133 1.237 RESID 283 (V): N 127.660 127.660 124.395 3.265 RESID 283 (V): HA 4.240 4.240 4.365 -0.125 RESID 283 (V): CA 58.700 58.700 58.878 -0.178 RESID 283 (V): CB 32.450 32.450 32.166 0.284 RESID 283 (V): H 7.480 7.480 7.815 -0.335 RESID 284 (P): HA 3.780 3.780 4.212 -0.432 RESID 284 (P): C 178.150 178.150 177.352 0.798 RESID 284 (P): CA 65.540 65.540 64.649 0.891 RESID 284 (P): CB 32.360 32.360 31.561 0.798 RESID 285 (T): N 109.040 109.040 112.447 -3.407 RESID 285 (T): HA 3.850 3.850 4.151 -0.301 RESID 285 (T): C 174.880 174.880 174.996 -0.116 RESID 285 (T): CA 64.490 64.490 64.007 0.483 RESID 285 (T): CB 68.150 68.150 68.106 0.044 RESID 285 (T): H 7.690 7.690 7.835 -0.145 RESID 286 (A): N 119.760 119.760 122.344 -2.584 RESID 286 (A): HA 4.380 4.380 4.493 -0.113 RESID 286 (A): C 177.040 177.040 177.872 -0.832 RESID 286 (A): CA 51.450 51.450 51.868 -0.418 RESID 286 (A): CB 20.320 20.320 20.404 -0.084 RESID 286 (A): H 6.520 6.520 7.305 -0.785 RESID 287 (G): N 109.040 109.040 108.562 0.478 RESID 287 (G): C 173.990 173.990 173.693 0.297 RESID 287 (G): CA 47.150 47.150 45.521 1.629 RESID 287 (G): H 7.690 7.690 7.899 -0.209 RESID 288 (K): N 117.030 117.030 115.089 1.941 RESID 288 (K): HA 4.890 4.890 5.066 -0.176 RESID 288 (K): C 173.910 173.910 174.239 -0.329 RESID 288 (K): CA 55.100 55.100 54.344 0.756 RESID 288 (K): CB 35.520 35.520 36.240 -0.720 RESID 288 (K): H 6.630 6.630 7.478 -0.848 RESID 289 (L): N 131.970 131.970 121.438 10.532 RESID 289 (L): HA 5.480 5.480 4.714 0.766 RESID 289 (L): C 174.750 174.750 176.142 -1.392 RESID 289 (L): CA 53.620 53.620 54.987 -1.367 RESID 289 (L): CB 45.840 45.840 44.060 1.780 RESID 289 (L): H 9.260 9.260 9.052 0.208 RESID 290 (T): N 124.180 124.180 119.483 4.697 RESID 290 (T): HA 5.260 5.260 5.098 0.162 RESID 290 (T): C 173.650 173.650 173.615 0.035 RESID 290 (T): CA 62.070 62.070 62.171 -0.101 RESID 290 (T): CB 70.920 70.920 70.120 0.800 RESID 290 (T): H 9.770 9.770 8.354 1.416 RESID 291 (V): N 129.970 129.970 129.265 0.705 RESID 291 (V): HA 5.010 5.010 4.532 0.478 RESID 291 (V): C 174.510 174.510 175.177 -0.667 RESID 291 (V): CA 59.970 59.970 61.685 -1.715 RESID 291 (V): CB 34.900 34.900 32.695 2.205 RESID 291 (V): H 9.510 9.510 9.133 0.377 RESID 292 (V): N 125.670 125.670 125.843 -0.173 RESID 292 (V): HA 4.830 4.830 4.949 -0.119 RESID 292 (V): C 177.610 177.610 175.398 2.212 RESID 292 (V): CA 60.370 60.370 60.468 -0.098 RESID 292 (V): CB 32.230 32.230 32.580 -0.350 RESID 292 (V): H 8.650 8.650 8.312 0.338 RESID 293 (I): N 125.630 125.630 128.226 -2.596 RESID 293 (I): HA 4.010 4.010 4.328 -0.318 RESID 293 (I): C 175.140 175.140 175.885 -0.745 RESID 293 (I): CA 58.560 58.560 61.487 -2.927 RESID 293 (I): CB 34.580 34.580 37.819 -3.239 RESID 293 (I): H 9.100 9.100 8.611 0.489 RESID 294 (L): N 130.570 130.570 129.564 1.006 RESID 294 (L): HA 4.110 4.110 4.322 -0.212 RESID 294 (L): C 175.250 175.250 176.601 -1.351 RESID 294 (L): CA 58.210 58.210 56.961 1.249 RESID 294 (L): CB 41.470 41.470 42.554 -1.084 RESID 294 (L): H 8.260 8.260 8.463 -0.203 RESID 295 (E): N 111.970 111.970 111.613 0.357 RESID 295 (E): HA 5.050 5.050 5.174 -0.124 RESID 295 (E): C 172.250 172.250 174.327 -2.077 RESID 295 (E): CA 54.970 54.970 54.865 0.104 RESID 295 (E): CB 32.990 32.990 33.103 -0.113 RESID 295 (E): H 7.490 7.490 7.687 -0.197 RESID 296 (A): N 121.530 121.530 120.738 0.792 RESID 296 (A): HA 5.550 5.550 4.685 0.865 RESID 296 (A): C 174.560 174.560 175.402 -0.842 RESID 296 (A): CA 50.780 50.780 51.352 -0.572 RESID 296 (A): CB 22.690 22.690 22.717 -0.027 RESID 296 (A): H 9.170 9.170 7.906 1.264 RESID 297 (K): N 116.690 116.690 121.018 -4.328 RESID 297 (K): HA 5.380 5.380 4.705 0.675 RESID 297 (K): C 174.200 174.200 175.400 -1.200 RESID 297 (K): CA 54.970 54.970 55.385 -0.415 RESID 297 (K): CB 37.660 37.660 31.844 5.816 RESID 297 (K): H 9.190 9.190 8.649 0.541 RESID 298 (N): N 115.540 115.540 115.791 -0.251 RESID 298 (N): HA 4.150 4.150 4.928 -0.778 RESID 298 (N): C 173.850 173.850 175.317 -1.467 RESID 298 (N): CA 53.600 53.600 52.878 0.722 RESID 298 (N): CB 37.000 37.000 40.869 -3.869 RESID 298 (N): H 8.640 8.640 8.161 0.479 RESID 299 (L): N 114.360 114.360 123.642 -9.282 RESID 299 (L): HA 4.500 4.500 4.465 0.035 RESID 299 (L): C 174.750 174.750 175.740 -0.990 RESID 299 (L): CA 55.010 55.010 54.148 0.862 RESID 299 (L): CB 42.820 42.820 39.878 2.942 RESID 299 (L): H 8.210 8.210 7.688 0.522 RESID 300 (K): N 119.660 119.660 123.472 -3.812 RESID 300 (K): HA 3.900 3.900 4.244 -0.344 RESID 300 (K): C 175.130 175.130 175.879 -0.749 RESID 300 (K): CA 56.630 56.630 55.947 0.683 RESID 300 (K): CB 35.060 35.060 33.472 1.588 RESID 300 (K): H 6.830 6.830 7.714 -0.884 RESID 301 (K): N 124.550 124.550 125.026 -0.476 RESID 301 (K): HA 3.760 3.760 4.204 -0.444 RESID 301 (K): C 175.590 175.590 177.287 -1.697 RESID 301 (K): CA 56.900 56.900 57.543 -0.643 RESID 301 (K): CB 32.990 32.990 31.348 1.642 RESID 301 (K): H 8.060 8.060 8.688 -0.628 RESID 302 (M): N 122.790 122.790 120.292 2.498 RESID 302 (M): HA 4.720 4.720 4.495 0.225 RESID 302 (M): C 176.510 176.510 176.043 0.467 RESID 302 (M): CA 53.860 53.860 55.459 -1.599 RESID 302 (M): CB 32.590 32.590 32.926 -0.336 RESID 302 (M): H 7.970 7.970 8.257 -0.287 RESID 303 (D): N 124.630 124.630 120.813 3.817 RESID 303 (D): HA 5.030 5.030 4.600 0.430 RESID 303 (D): CA 52.810 52.810 53.896 -1.086 RESID 303 (D): CB 41.950 41.950 42.809 -0.859 RESID 303 (D): H 8.080 8.080 7.702 0.378 RESID 304 (V): N 125.910 125.910 119.848 6.062 RESID 304 (V): HA 3.690 3.690 3.895 -0.205 RESID 304 (V): C 176.820 176.820 176.655 0.165 RESID 304 (V): CA 64.750 64.750 63.731 1.019 RESID 304 (V): CB 31.120 31.120 32.127 -1.007 RESID 304 (V): H 8.760 8.760 8.354 0.406 RESID 305 (G): N 115.560 115.560 103.543 12.017 RESID 305 (G): C 174.160 174.160 174.333 -0.173 RESID 305 (G): CA 45.740 45.740 44.730 1.010 RESID 305 (G): H 8.830 8.830 8.402 0.428 RESID 306 (G): N 109.040 109.040 109.455 -0.415 RESID 306 (G): C 173.030 173.030 173.613 -0.583 RESID 306 (G): CA 45.040 45.040 44.074 0.966 RESID 306 (G): H 7.690 7.690 8.680 -0.990 RESID 307 (L): N 124.610 124.610 119.235 5.375 RESID 307 (L): HA 4.580 4.580 4.704 -0.124 RESID 307 (L): CA 53.470 53.470 53.703 -0.233 RESID 307 (L): CB 42.060 42.060 45.303 -3.243 RESID 307 (L): H 8.410 8.410 8.367 0.043 RESID 308 (S): N 115.270 115.270 113.996 1.274 RESID 308 (S): HA 4.490 4.490 4.666 -0.176 RESID 308 (S): CA 57.250 57.250 57.523 -0.273 RESID 308 (S): CB 68.290 68.290 65.442 2.848 RESID 308 (S): H 7.080 7.080 8.424 -1.344 RESID 309 (D): N 121.280 121.280 121.479 -0.199 RESID 309 (D): HA 5.880 5.880 5.348 0.532 RESID 309 (D): CA 52.000 52.000 51.793 0.207 RESID 309 (D): CB 42.350 42.350 42.493 -0.143 RESID 309 (D): H 9.270 9.270 8.764 0.506 RESID 310 (P): HA 5.680 5.680 4.743 0.937 RESID 310 (P): C 179.050 179.050 175.791 3.259 RESID 310 (P): CA 62.970 62.970 62.374 0.596 RESID 310 (P): CB 32.940 32.940 32.792 0.148 RESID 311 (Y): N 122.860 122.860 122.251 0.609 RESID 311 (Y): HA 4.740 4.740 4.723 0.017 RESID 311 (Y): C 170.780 170.780 173.317 -2.537 RESID 311 (Y): CA 55.640 55.640 58.217 -2.576 RESID 311 (Y): CB 41.950 41.950 40.787 1.163 RESID 311 (Y): H 9.130 9.130 8.431 0.699 RESID 312 (V): N 120.460 120.460 122.517 -2.057 RESID 312 (V): HA 4.840 4.840 4.808 0.032 RESID 312 (V): C 174.430 174.430 173.631 0.799 RESID 312 (V): CA 60.110 60.110 59.076 1.034 RESID 312 (V): CB 33.430 33.430 35.917 -2.487 RESID 312 (V): H 8.570 8.570 7.875 0.695 RESID 313 (K): N 125.500 125.500 117.074 8.426 RESID 313 (K): HA 4.840 4.840 4.612 0.228 RESID 313 (K): C 174.300 174.300 174.661 -0.361 RESID 313 (K): CA 54.680 54.680 54.474 0.207 RESID 313 (K): CB 36.140 36.140 36.091 0.049 RESID 313 (K): H 9.050 9.050 8.541 0.509 RESID 314 (I): N 123.760 123.760 120.852 2.908 RESID 314 (I): HA 4.780 4.780 4.516 0.264 RESID 314 (I): C 174.700 174.700 173.507 1.193 RESID 314 (I): CA 60.050 60.050 59.216 0.834 RESID 314 (I): CB 41.800 41.800 41.950 -0.150 RESID 314 (I): H 8.770 8.770 8.695 0.075 RESID 315 (H): N 122.820 122.820 123.980 -1.160 RESID 315 (H): HA 5.340 5.340 4.925 0.415 RESID 315 (H): C 173.540 173.540 174.378 -0.838 RESID 315 (H): CA 54.590 54.590 54.705 -0.115 RESID 315 (H): CB 34.280 34.280 32.675 1.605 RESID 315 (H): H 9.070 9.070 8.861 0.209 RESID 316 (L): N 124.780 124.780 121.395 3.385 RESID 316 (L): HA 4.760 4.760 4.647 0.113 RESID 316 (L): C 174.720 174.720 175.487 -0.767 RESID 316 (L): CA 53.480 53.480 54.190 -0.710 RESID 316 (L): CB 44.010 44.010 41.701 2.309 RESID 316 (L): H 8.350 8.350 8.049 0.301 RESID 317 (M): N 125.550 125.550 122.120 3.430 RESID 317 (M): HA 5.360 5.360 4.800 0.560 RESID 317 (M): C 174.720 174.720 175.831 -1.111 RESID 317 (M): CA 53.490 53.490 53.475 0.015 RESID 317 (M): CB 35.800 35.800 30.508 5.292 RESID 317 (M): H 9.240 9.240 8.767 0.473 RESID 318 (Q): N 118.130 118.130 123.896 -5.766 RESID 318 (Q): HA 4.350 4.350 4.368 -0.018 RESID 318 (Q): C 175.850 175.850 176.321 -0.471 RESID 318 (Q): CA 56.330 56.330 56.643 -0.313 RESID 318 (Q): CB 32.240 32.240 29.298 2.942 RESID 318 (Q): H 8.510 8.510 8.129 0.381 RESID 319 (N): N 127.590 127.590 125.158 2.432 RESID 319 (N): HA 4.250 4.250 4.442 -0.192 RESID 319 (N): C 174.650 174.650 174.761 -0.111 RESID 319 (N): CA 54.180 54.180 53.739 0.441 RESID 319 (N): CB 37.640 37.640 37.838 -0.198 RESID 319 (N): H 9.430 9.430 9.301 0.129 RESID 320 (G): N 104.030 104.030 102.866 1.164 RESID 320 (G): C 173.160 173.160 173.645 -0.485 RESID 320 (G): CA 45.480 45.480 45.326 0.154 RESID 320 (G): H 8.950 8.950 7.968 0.982 RESID 321 (K): N 120.220 120.220 120.649 -0.429 RESID 321 (K): HA 4.400 4.400 4.599 -0.199 RESID 321 (K): C 175.370 175.370 175.153 0.217 RESID 321 (K): CA 54.340 54.340 54.602 -0.262 RESID 321 (K): CB 34.230 34.230 35.107 -0.877 RESID 321 (K): H 7.650 7.650 7.661 -0.011 RESID 322 (R): N 123.540 123.540 124.513 -0.973 RESID 322 (R): HA 4.410 4.410 4.508 -0.098 RESID 322 (R): C 175.650 175.650 176.435 -0.785 RESID 322 (R): CA 56.620 56.620 56.461 0.160 RESID 322 (R): CB 29.960 29.960 29.083 0.877 RESID 322 (R): H 8.700 8.700 8.601 0.099 RESID 323 (L): N 127.220 127.220 126.426 0.794 RESID 323 (L): HA 4.350 4.350 4.202 0.148 RESID 323 (L): C 177.380 177.380 177.294 0.086 RESID 323 (L): CA 56.230 56.230 57.387 -1.157 RESID 323 (L): CB 42.950 42.950 42.681 0.270 RESID 323 (L): H 9.270 9.270 8.580 0.690 RESID 324 (K): N 115.210 115.210 115.142 0.068 RESID 324 (K): HA 4.670 4.670 4.643 0.027 RESID 324 (K): C 174.480 174.480 174.377 0.103 RESID 324 (K): CA 54.460 54.460 54.680 -0.220 RESID 324 (K): CB 37.580 37.580 36.055 1.525 RESID 324 (K): H 7.410 7.410 7.812 -0.402 RESID 325 (K): N 122.420 122.420 120.632 1.788 RESID 325 (K): HA 5.320 5.320 4.775 0.545 RESID 325 (K): C 174.700 174.700 175.994 -1.294 RESID 325 (K): CA 54.970 54.970 54.978 -0.008 RESID 325 (K): CB 35.730 35.730 34.654 1.076 RESID 325 (K): H 8.470 8.470 8.423 0.047 RESID 326 (K): N 122.740 122.740 124.506 -1.766 RESID 326 (K): HA 4.630 4.630 4.705 -0.075 RESID 326 (K): C 174.330 174.330 174.084 0.246 RESID 326 (K): CA 53.560 53.560 54.717 -1.157 RESID 326 (K): CB 37.960 37.960 36.651 1.309 RESID 326 (K): H 8.850 8.850 8.483 0.367 RESID 327 (K): N 118.070 118.070 121.507 -3.437 RESID 327 (K): HA 5.380 5.380 4.708 0.672 RESID 327 (K): C 174.810 174.810 175.057 -0.247 RESID 327 (K): CA 55.120 55.120 55.129 -0.009 RESID 327 (K): CB 36.900 36.900 35.181 1.719 RESID 327 (K): H 8.310 8.310 8.515 -0.205 RESID 328 (T): N 110.590 110.590 115.014 -4.424 RESID 328 (T): HA 4.850 4.850 4.709 0.141 RESID 328 (T): C 175.550 175.550 173.498 2.052 RESID 328 (T): CA 60.950 60.950 60.393 0.557 RESID 328 (T): CB 73.290 73.290 70.677 2.613 RESID 328 (T): H 8.650 8.650 7.972 0.678 RESID 329 (T): N 109.520 109.520 123.536 -14.016 RESID 329 (T): HA 4.120 4.120 4.607 -0.487 RESID 329 (T): C 173.570 173.570 173.415 0.155 RESID 329 (T): CA 62.710 62.710 62.570 0.140 RESID 329 (T): CB 70.920 70.920 69.015 1.905 RESID 329 (T): H 9.420 9.420 9.244 0.176 RESID 330 (I): N 119.070 119.070 124.772 -5.702 RESID 330 (I): HA 4.230 4.230 3.843 0.387 RESID 330 (I): C 177.050 177.050 175.272 1.778 RESID 330 (I): CA 61.060 61.060 59.655 1.405 RESID 330 (I): CB 40.200 40.200 40.217 -0.017 RESID 330 (I): H 8.060 8.060 8.277 -0.217 RESID 331 (K): N 127.440 127.440 126.268 1.172 RESID 331 (K): HA 4.620 4.620 4.393 0.227 RESID 331 (K): C 174.080 174.080 176.456 -2.376 RESID 331 (K): CA 52.170 52.170 55.268 -3.098 RESID 331 (K): CB 31.610 31.610 32.751 -1.141 RESID 331 (K): H 7.970 7.970 8.490 -0.520 RESID 332 (K): N 118.220 118.220 123.181 -4.961 RESID 332 (K): HA 4.630 4.630 4.185 0.445 RESID 332 (K): C 177.270 177.270 177.127 0.143 RESID 332 (K): CA 55.310 55.310 56.911 -1.601 RESID 332 (K): CB 33.550 33.550 32.842 0.709 RESID 332 (K): H 8.000 8.000 8.665 -0.665 RESID 333 (N): N 122.920 122.920 118.492 4.428 RESID 333 (N): HA 4.250 4.250 4.487 -0.237 RESID 333 (N): C 173.470 173.470 173.874 -0.404 RESID 333 (N): CA 54.030 54.030 54.352 -0.322 RESID 333 (N): CB 37.910 37.910 37.467 0.443 RESID 333 (N): H 9.710 9.710 8.952 0.758 RESID 334 (T): N 112.090 112.090 107.416 4.674 RESID 334 (T): HA 4.600 4.600 4.604 -0.004 RESID 334 (T): C 170.000 170.000 173.495 -3.495 RESID 334 (T): CA 60.580 60.580 59.873 0.707 RESID 334 (T): CB 68.600 68.600 72.219 -3.619 RESID 334 (T): H 8.630 8.630 7.867 0.763 RESID 335 (L): N 121.880 121.880 119.880 2.000 RESID 335 (L): HA 4.500 4.500 4.951 -0.451 RESID 335 (L): C 173.970 173.970 175.784 -1.814 RESID 335 (L): CA 52.790 52.790 55.048 -2.259 RESID 335 (L): CB 40.560 40.560 43.272 -2.712 RESID 335 (L): H 8.530 8.530 8.438 0.092 RESID 336 (N): N 115.420 115.420 117.226 -1.806 RESID 336 (N): HA 5.500 5.500 5.487 0.013 RESID 336 (N): CA 51.190 51.190 50.503 0.687 RESID 336 (N): CB 41.620 41.620 40.334 1.286 RESID 336 (N): H 8.540 8.540 7.968 0.572 RESID 337 (P): HA 4.170 4.170 4.408 -0.238 RESID 337 (P): C 173.480 173.480 175.158 -1.678 RESID 337 (P): CA 62.710 62.710 63.401 -0.691 RESID 337 (P): CB 32.610 32.610 31.000 1.610 RESID 338 (Y): N 120.550 120.550 126.067 -5.517 RESID 338 (Y): HA 4.470 4.470 4.907 -0.437 RESID 338 (Y): C 174.390 174.390 173.518 0.872 RESID 338 (Y): CA 57.740 57.740 56.873 0.867 RESID 338 (Y): CB 40.530 40.530 41.525 -0.995 RESID 338 (Y): H 8.060 8.060 8.026 0.034 RESID 339 (Y): N 122.140 122.140 126.812 -4.672 RESID 339 (Y): HA 4.400 4.400 4.087 0.313 RESID 339 (Y): C 175.190 175.190 174.218 0.972 RESID 339 (Y): CA 59.040 59.040 58.434 0.606 RESID 339 (Y): CB 40.290 40.290 41.780 -1.490 RESID 339 (Y): H 8.080 8.080 7.936 0.144 RESID 340 (N): N 120.260 120.260 118.180 2.080 RESID 340 (N): HA 4.080 4.080 4.540 -0.460 RESID 340 (N): C 173.510 173.510 174.438 -0.928 RESID 340 (N): CA 53.960 53.960 53.929 0.031 RESID 340 (N): CB 37.450 37.450 37.781 -0.330 RESID 340 (N): H 8.130 8.130 7.911 0.219 RESID 341 (E): N 117.370 117.370 117.548 -0.178 RESID 341 (E): HA 4.300 4.300 4.351 -0.051 RESID 341 (E): C 173.000 173.000 174.932 -1.932 RESID 341 (E): CA 55.470 55.470 56.855 -1.385 RESID 341 (E): CB 33.320 33.320 31.970 1.350 RESID 341 (E): H 7.530 7.530 7.620 -0.090 RESID 342 (S): N 117.330 117.330 114.567 2.763 RESID 342 (S): HA 4.740 4.740 4.929 -0.189 RESID 342 (S): C 172.930 172.930 173.711 -0.781 RESID 342 (S): CA 56.810 56.810 57.299 -0.489 RESID 342 (S): CB 64.720 64.720 65.027 -0.307 RESID 342 (S): H 8.010 8.010 8.358 -0.348 RESID 343 (F): N 123.520 123.520 124.684 -1.164 RESID 343 (F): HA 4.480 4.480 4.766 -0.286 RESID 343 (F): C 173.480 173.480 175.099 -1.619 RESID 343 (F): CA 57.280 57.280 56.839 0.441 RESID 343 (F): CB 43.130 43.130 40.336 2.794 RESID 343 (F): H 8.780 8.780 8.926 -0.146 RESID 344 (S): N 116.700 116.700 120.699 -3.999 RESID 344 (S): HA 5.480 5.480 5.550 -0.070 RESID 344 (S): C 172.170 172.170 173.486 -1.316 RESID 344 (S): CA 57.210 57.210 57.283 -0.073 RESID 344 (S): CB 66.140 66.140 65.190 0.950 RESID 344 (S): H 8.430 8.430 8.968 -0.538 RESID 345 (F): N 119.990 119.990 124.065 -4.075 RESID 345 (F): HA 4.800 4.800 4.866 -0.066 RESID 345 (F): C 173.440 173.440 173.374 0.066 RESID 345 (F): CA 56.080 56.080 55.907 0.173 RESID 345 (F): CB 43.520 43.520 42.477 1.043 RESID 345 (F): H 9.440 9.440 9.204 0.236 RESID 346 (E): N 124.120 124.120 129.005 -4.885 RESID 346 (E): HA 4.890 4.890 4.351 0.539 RESID 346 (E): C 175.510 175.510 174.804 0.706 RESID 346 (E): CA 55.880 55.880 55.607 0.273 RESID 346 (E): CB 29.220 29.220 28.169 1.052 RESID 346 (E): H 9.000 9.000 9.010 -0.010 RESID 347 (V): N 125.140 125.140 119.102 6.038 RESID 347 (V): HA 4.390 4.390 4.474 -0.084 RESID 347 (V): CA 59.350 59.350 57.777 1.573 RESID 347 (V): CB 35.710 35.710 33.950 1.760 RESID 347 (V): H 8.470 8.470 7.531 0.939 RESID 348 (P): HA 4.550 4.550 4.473 0.077 RESID 348 (P): C 177.330 177.330 178.131 -0.801 RESID 348 (P): CA 62.850 62.850 62.410 0.440 RESID 348 (P): CB 32.870 32.870 32.059 0.812 RESID 349 (F): N 125.590 125.590 118.039 7.551 RESID 349 (F): HA 4.610 4.610 3.883 0.727 RESID 349 (F): C 177.630 177.630 176.959 0.671 RESID 349 (F): CA 61.050 61.050 60.459 0.591 RESID 349 (F): CB 38.960 38.960 37.233 1.727 RESID 349 (F): H 9.250 9.250 7.964 1.286 RESID 350 (E): N 116.260 116.260 119.038 -2.778 RESID 350 (E): HA 3.870 3.870 4.127 -0.257 RESID 350 (E): C 176.960 176.960 178.009 -1.049 RESID 350 (E): CA 58.870 58.870 58.276 0.594 RESID 350 (E): CB 28.590 28.590 28.202 0.388 RESID 350 (E): H 9.120 9.120 8.120 1.000 RESID 351 (Q): N 116.390 116.390 117.978 -1.588 RESID 351 (Q): HA 4.300 4.300 4.166 0.134 RESID 351 (Q): C 177.670 177.670 177.456 0.214 RESID 351 (Q): CA 55.020 55.020 57.167 -2.147 RESID 351 (Q): CB 30.360 30.360 28.816 1.544 RESID 351 (Q): H 8.080 8.080 7.570 0.510 RESID 352 (I): N 120.350 120.350 119.644 0.706 RESID 352 (I): HA 3.900 3.900 3.768 0.132 RESID 352 (I): C 174.820 174.820 176.683 -1.863 RESID 352 (I): CA 60.850 60.850 64.648 -3.798 RESID 352 (I): CB 38.610 38.610 37.912 0.698 RESID 352 (I): H 7.110 7.110 7.207 -0.097 RESID 353 (Q): N 116.230 116.230 116.424 -0.194 RESID 353 (Q): HA 4.290 4.290 4.451 -0.161 RESID 353 (Q): C 176.520 176.520 175.244 1.276 RESID 353 (Q): CA 57.040 57.040 56.020 1.020 RESID 353 (Q): CB 27.700 27.700 27.488 0.211 RESID 353 (Q): H 8.110 8.110 8.340 -0.230 RESID 354 (K): N 114.900 114.900 116.032 -1.132 RESID 354 (K): HA 4.010 4.010 4.355 -0.345 RESID 354 (K): C 175.920 175.920 174.958 0.962 RESID 354 (K): CA 55.090 55.090 56.043 -0.953 RESID 354 (K): CB 33.610 33.610 33.954 -0.344 RESID 354 (K): H 7.750 7.750 7.884 -0.134 RESID 355 (V): N 112.960 112.960 115.463 -2.503 RESID 355 (V): HA 4.810 4.810 4.466 0.344 RESID 355 (V): C 174.780 174.780 174.180 0.600 RESID 355 (V): CA 60.450 60.450 60.172 0.278 RESID 355 (V): CB 34.320 34.320 35.271 -0.951 RESID 355 (V): H 6.900 6.900 7.208 -0.308 RESID 356 (Q): N 118.230 118.230 121.559 -3.329 RESID 356 (Q): HA 4.370 4.370 4.811 -0.441 RESID 356 (Q): C 174.390 174.390 174.341 0.049 RESID 356 (Q): CA 54.410 54.410 55.215 -0.805 RESID 356 (Q): CB 30.820 30.820 30.667 0.153 RESID 356 (Q): H 8.560 8.560 8.417 0.143 RESID 357 (V): N 122.080 122.080 126.586 -4.506 RESID 357 (V): HA 4.580 4.580 4.578 0.002 RESID 357 (V): C 173.860 173.860 173.807 0.053 RESID 357 (V): CA 61.190 61.190 60.613 0.577 RESID 357 (V): CB 31.950 31.950 33.462 -1.512 RESID 357 (V): H 8.300 8.300 9.054 -0.754 RESID 358 (V): N 127.800 127.800 126.457 1.343 RESID 358 (V): HA 4.270 4.270 5.052 -0.782 RESID 358 (V): C 174.840 174.840 174.305 0.535 RESID 358 (V): CA 61.240 61.240 59.367 1.873 RESID 358 (V): CB 33.020 33.020 35.569 -2.549 RESID 358 (V): H 9.010 9.010 9.103 -0.093 RESID 359 (V): N 129.800 129.800 129.541 0.259 RESID 359 (V): HA 4.490 4.490 4.140 0.350 RESID 359 (V): C 173.580 173.580 175.313 -1.733 RESID 359 (V): CA 61.480 61.480 61.568 -0.088 RESID 359 (V): CB 33.530 33.530 30.952 2.578 RESID 359 (V): H 9.120 9.120 9.041 0.079 RESID 360 (T): N 122.290 122.290 121.847 0.443 RESID 360 (T): HA 4.770 4.770 4.595 0.175 RESID 360 (T): C 173.010 173.010 174.297 -1.287 RESID 360 (T): CA 61.360 61.360 61.065 0.295 RESID 360 (T): CB 70.860 70.860 68.623 2.237 RESID 360 (T): H 8.750 8.750 8.987 -0.237 RESID 361 (V): N 125.180 125.180 127.874 -2.694 RESID 361 (V): HA 4.670 4.670 4.440 0.230 RESID 361 (V): C 174.220 174.220 174.178 0.042 RESID 361 (V): CA 61.000 61.000 62.573 -1.573 RESID 361 (V): CB 31.960 31.960 32.651 -0.691 RESID 361 (V): H 8.580 8.580 8.428 0.152 RESID 362 (L): N 127.950 127.950 126.498 1.452 RESID 362 (L): HA 4.750 4.750 4.657 0.093 RESID 362 (L): C 173.470 173.470 174.071 -0.601 RESID 362 (L): CA 55.470 55.470 53.626 1.844 RESID 362 (L): CB 44.440 44.440 47.215 -2.775 RESID 362 (L): H 8.860 8.860 8.073 0.787 RESID 363 (D): N 116.580 116.580 117.883 -1.303 RESID 363 (D): HA 4.810 4.810 5.135 -0.325 RESID 363 (D): C 175.870 175.870 174.435 1.435 RESID 363 (D): CA 52.020 52.020 52.991 -0.971 RESID 363 (D): CB 44.160 44.160 44.162 -0.002 RESID 363 (D): H 8.380 8.380 8.050 0.330 RESID 364 (Y): N 127.590 127.590 120.098 7.492 RESID 364 (Y): HA 4.310 4.310 4.791 -0.481 RESID 364 (Y): C 175.260 175.260 175.142 0.118 RESID 364 (Y): CA 59.750 59.750 54.931 4.819 RESID 364 (Y): CB 39.300 39.300 38.423 0.876 RESID 364 (Y): H 9.380 9.380 9.050 0.330 RESID 365 (D): N 131.500 131.500 122.203 9.297 RESID 365 (D): HA 4.590 4.590 4.315 0.275 RESID 365 (D): C 172.480 172.480 175.993 -3.513 RESID 365 (D): CA 52.630 52.630 56.348 -3.718 RESID 365 (D): CB 41.910 41.910 41.233 0.677 RESID 365 (D): H 7.800 7.800 8.361 -0.561 RESID 366 (K): N 120.720 120.720 123.472 -2.752 RESID 366 (K): HA 3.840 3.840 3.989 -0.149 RESID 366 (K): C 176.440 176.440 175.969 0.471 RESID 366 (K): CA 58.400 58.400 57.231 1.169 RESID 366 (K): CB 33.030 33.030 30.907 2.123 RESID 366 (K): H 8.030 8.030 8.893 -0.863 RESID 367 (I): N 117.460 117.460 114.586 2.874 RESID 367 (I): HA 4.080 4.080 3.763 0.317 RESID 367 (I): C 176.200 176.200 175.772 0.428 RESID 367 (I): CA 60.910 60.910 62.593 -1.683 RESID 367 (I): CB 38.440 38.440 35.149 3.291 RESID 367 (I): H 7.790 7.790 8.739 -0.949 RESID 368 (G): N 113.730 113.730 109.432 4.298 RESID 368 (G): C 173.460 173.460 172.673 0.787 RESID 368 (G): CA 44.190 44.190 45.269 -1.079 RESID 368 (G): H 8.160 8.160 8.208 -0.048 RESID 369 (K): N 119.980 119.980 120.943 -0.963 RESID 369 (K): HA 4.260 4.260 4.717 -0.457 RESID 369 (K): C 175.270 175.270 174.756 0.514 RESID 369 (K): CA 56.030 56.030 55.316 0.714 RESID 369 (K): CB 33.090 33.090 34.273 -1.183 RESID 369 (K): H 8.020 8.020 8.263 -0.243 RESID 370 (N): N 124.530 124.530 123.702 0.828 RESID 370 (N): HA 5.040 5.040 4.943 0.097 RESID 370 (N): CA 52.230 52.230 51.967 0.263 RESID 370 (N): CB 38.490 38.490 41.167 -2.678 RESID 370 (N): H 8.730 8.730 8.571 0.159 RESID 371 (D): N 123.520 123.520 117.703 5.817 RESID 371 (D): HA 4.590 4.590 4.604 -0.014 RESID 371 (D): CA 53.980 53.980 53.784 0.196 RESID 371 (D): CB 42.940 42.940 42.723 0.217 RESID 371 (D): H 8.550 8.550 8.377 0.173 RESID 372 (A): N 124.120 124.120 121.337 2.783 RESID 372 (A): HA 4.210 4.210 4.254 -0.044 RESID 372 (A): C 177.140 177.140 176.456 0.684 RESID 372 (A): CA 52.910 52.910 53.072 -0.162 RESID 372 (A): CB 17.740 17.740 17.442 0.298 RESID 372 (A): H 8.870 8.870 8.425 0.445 RESID 373 (I): N 123.110 123.110 116.918 6.192 RESID 373 (I): HA 3.850 3.850 4.352 -0.502 RESID 373 (I): C 176.450 176.450 175.855 0.595 RESID 373 (I): CA 64.670 64.670 60.700 3.970 RESID 373 (I): CB 38.900 38.900 40.018 -1.118 RESID 373 (I): H 9.490 9.490 7.953 1.537 RESID 374 (G): N 99.210 99.210 106.798 -7.588 RESID 374 (G): C 170.160 170.160 171.615 -1.455 RESID 374 (G): CA 46.130 46.130 45.375 0.755 RESID 374 (G): H 7.310 7.310 7.669 -0.359 RESID 375 (K): N 119.580 119.580 120.507 -0.927 RESID 375 (K): HA 5.520 5.520 5.635 -0.115 RESID 375 (K): C 173.600 173.600 174.542 -0.942 RESID 375 (K): CA 55.130 55.130 55.433 -0.303 RESID 375 (K): CB 39.040 39.040 37.526 1.514 RESID 375 (K): H 9.600 9.600 8.609 0.991 RESID 376 (V): N 116.620 116.620 120.527 -3.907 RESID 376 (V): HA 4.670 4.670 4.262 0.408 RESID 376 (V): C 172.040 172.040 172.945 -0.905 RESID 376 (V): CA 60.670 60.670 60.315 0.355 RESID 376 (V): CB 35.220 35.220 35.605 -0.385 RESID 376 (V): H 8.910 8.910 8.019 0.891 RESID 377 (F): N 120.920 120.920 122.564 -1.644 RESID 377 (F): HA 5.690 5.690 5.573 0.117 RESID 377 (F): CA 55.460 55.460 54.641 0.819 RESID 377 (F): CB 44.420 44.420 40.785 3.635 RESID 377 (F): H 8.560 8.560 7.746 0.814 RESID 378 (V): N 108.500 108.500 116.011 -7.511 RESID 378 (V): HA 4.150 4.150 4.501 -0.351 RESID 378 (V): CA 58.140 58.140 59.552 -1.412 RESID 378 (V): CB 33.750 33.750 34.627 -0.877 RESID 378 (V): H 8.320 8.320 8.730 -0.410 RESID 379 (G): CA 41.340 41.340 44.832 -3.492 RESID 380 (Y): HA 4.010 4.010 4.421 -0.411 RESID 380 (Y): CA 59.880 59.880 59.978 -0.098 RESID 380 (Y): CB 37.860 37.860 39.470 -1.610 RESID 381 (N): HA 4.250 4.250 4.412 -0.162 RESID 381 (N): CA 54.170 54.170 52.445 1.725 RESID 381 (N): CB 37.810 37.810 36.440 1.370 RESID 382 (S): HA 4.140 4.140 4.796 -0.656 RESID 382 (S): C 172.760 172.760 174.177 -1.417 RESID 382 (S): CA 58.610 58.610 56.802 1.808 RESID 382 (S): CB 64.620 64.620 65.372 -0.752 RESID 383 (T): N 106.230 106.230 117.493 -11.263 RESID 383 (T): HA 4.730 4.730 4.435 0.295 RESID 383 (T): C 176.030 176.030 175.823 0.207 RESID 383 (T): CA 60.120 60.120 62.810 -2.690 RESID 383 (T): CB 72.950 72.950 69.634 3.316 RESID 383 (T): H 7.710 7.710 8.352 -0.642 RESID 384 (G): N 108.400 108.400 106.725 1.675 RESID 384 (G): C 175.920 175.920 173.394 2.526 RESID 384 (G): CA 47.150 47.150 45.713 1.437 RESID 384 (G): H 8.840 8.840 8.789 0.051 RESID 385 (A): N 129.610 129.610 120.743 8.867 RESID 385 (A): HA 4.110 4.110 4.519 -0.409 RESID 385 (A): C 179.670 179.670 179.218 0.452 RESID 385 (A): CA 54.310 54.310 52.540 1.770 RESID 385 (A): CB 18.100 18.100 19.950 -1.850 RESID 385 (A): H 9.310 9.310 7.774 1.536 RESID 386 (E): N 121.720 121.720 121.045 0.675 RESID 386 (E): HA 4.110 4.110 4.317 -0.207 RESID 386 (E): C 175.960 175.960 179.136 -3.176 RESID 386 (E): CA 62.450 62.450 59.366 3.084 RESID 386 (E): CB 29.830 29.830 29.131 0.699 RESID 386 (E): H 8.140 8.140 8.282 -0.142 RESID 387 (L): N 122.820 122.820 121.288 1.532 RESID 387 (L): HA 4.140 4.140 4.351 -0.211 RESID 387 (L): C 179.580 179.580 178.573 1.007 RESID 387 (L): CA 56.900 56.900 57.838 -0.938 RESID 387 (L): CB 40.270 40.270 41.883 -1.613 RESID 387 (L): H 6.570 6.570 7.904 -1.334 RESID 388 (R): N 119.950 119.950 117.550 2.400 RESID 388 (R): HA 4.090 4.090 4.084 0.006 RESID 388 (R): C 177.240 177.240 177.581 -0.341 RESID 388 (R): CA 59.220 59.220 58.944 0.276 RESID 388 (R): CB 29.990 29.990 30.127 -0.137 RESID 388 (R): H 8.120 8.120 8.124 -0.004 RESID 389 (H): N 118.040 118.040 117.793 0.247 RESID 389 (H): HA 4.560 4.560 4.686 -0.126 RESID 389 (H): CA 57.520 57.520 58.017 -0.497 RESID 389 (H): CB 32.980 32.980 31.166 1.814 RESID 389 (H): H 7.510 7.510 7.945 -0.435 RESID 390 (W): N 118.700 118.700 121.891 -3.191 RESID 390 (W): HA 4.010 4.010 4.442 -0.432 RESID 390 (W): C 176.900 176.900 177.898 -0.998 RESID 390 (W): CA 60.240 60.240 60.973 -0.733 RESID 390 (W): CB 30.800 30.800 29.993 0.807 RESID 390 (W): H 7.650 7.650 8.728 -1.078 RESID 391 (S): N 113.110 113.110 114.204 -1.094 RESID 391 (S): HA 4.010 4.010 4.382 -0.372 RESID 391 (S): C 177.460 177.460 173.458 4.002 RESID 391 (S): CA 61.970 61.970 59.422 2.548 RESID 391 (S): CB 62.490 62.490 62.639 -0.149 RESID 391 (S): H 9.060 9.060 8.203 0.857 RESID 392 (D): N 123.980 123.980 121.355 2.625 RESID 392 (D): HA 4.380 4.380 4.699 -0.319 RESID 392 (D): C 178.830 178.830 176.097 2.733 RESID 392 (D): CA 57.570 57.570 55.621 1.949 RESID 392 (D): CB 40.040 40.040 41.847 -1.807 RESID 392 (D): H 8.870 8.870 8.365 0.505 RESID 393 (M): N 121.910 121.910 118.541 3.369 RESID 393 (M): HA 3.970 3.970 4.432 -0.462 RESID 393 (M): C 179.000 179.000 176.663 2.337 RESID 393 (M): CA 59.350 59.350 56.333 3.017 RESID 393 (M): CB 32.590 32.590 34.193 -1.603 RESID 393 (M): H 7.960 7.960 7.921 0.039 RESID 394 (L): N 118.500 118.500 114.500 4.000 RESID 394 (L): HA 3.890 3.890 4.868 -0.978 RESID 394 (L): C 178.170 178.170 177.004 1.166 RESID 394 (L): CA 56.880 56.880 53.870 3.010 RESID 394 (L): CB 41.730 41.730 40.854 0.876 RESID 394 (L): H 7.610 7.610 7.240 0.370 RESID 395 (A): N 118.600 118.600 119.459 -0.859 RESID 395 (A): HA 4.220 4.220 3.978 0.242 RESID 395 (A): C 176.770 176.770 176.876 -0.106 RESID 395 (A): CA 52.850 52.850 53.325 -0.475 RESID 395 (A): CB 19.460 19.460 19.253 0.207 RESID 395 (A): H 7.850 7.850 7.925 -0.075 RESID 396 (N): N 115.840 115.840 113.470 2.370 RESID 396 (N): HA 5.100 5.100 4.930 0.170 RESID 396 (N): CA 51.110 51.110 53.570 -2.460 RESID 396 (N): CB 40.740 40.740 38.232 2.508 RESID 396 (N): H 7.150 7.150 7.942 -0.792 RESID 397 (P): HA 4.750 4.750 4.489 0.261 RESID 397 (P): C 177.390 177.390 176.736 0.654 RESID 397 (P): CA 63.910 63.910 63.101 0.809 RESID 397 (P): CB 32.250 32.250 32.129 0.121 RESID 398 (R): N 111.560 111.560 117.871 -6.311 RESID 398 (R): HA 3.530 3.530 4.781 -1.251 RESID 398 (R): C 174.880 174.880 175.223 -0.343 RESID 398 (R): CA 58.750 58.750 54.720 4.030 RESID 398 (R): CB 29.040 29.040 30.120 -1.080 RESID 398 (R): H 8.300 8.300 8.415 -0.115 RESID 399 (R): N 120.840 120.840 121.427 -0.587 RESID 399 (R): HA 4.800 4.800 4.664 0.136 RESID 399 (R): CA 53.050 53.050 52.364 0.686 RESID 399 (R): CB 31.420 31.420 30.030 1.390 RESID 399 (R): H 7.980 7.980 8.150 -0.170 RESID 400 (P): HA 4.810 4.810 4.623 0.187 RESID 400 (P): C 176.610 176.610 175.360 1.250 RESID 400 (P): CA 61.490 61.490 62.292 -0.802 RESID 400 (P): CB 43.560 43.560 30.932 12.628 RESID 401 (I): N 123.900 123.900 123.969 -0.069 RESID 401 (I): HA 4.530 4.530 4.176 0.354 RESID 401 (I): C 176.480 176.480 175.661 0.819 RESID 401 (I): CA 58.360 58.360 59.880 -1.520 RESID 401 (I): CB 39.250 39.250 36.396 2.854 RESID 401 (I): H 9.000 9.000 8.011 0.989 RESID 402 (A): N 137.830 137.830 131.655 6.175 RESID 402 (A): HA 4.920 4.920 4.897 0.023 RESID 402 (A): C 175.260 175.260 176.575 -1.315 RESID 402 (A): CA 51.090 51.090 51.581 -0.491 RESID 402 (A): CB 20.360 20.360 20.280 0.080 RESID 402 (A): H 9.560 9.560 8.539 1.021 RESID 403 (Q): N 119.730 119.730 120.684 -0.954 RESID 403 (Q): HA 4.020 4.020 4.539 -0.519 RESID 403 (Q): C 173.700 173.700 174.601 -0.901 RESID 403 (Q): CA 55.050 55.050 54.177 0.873 RESID 403 (Q): CB 32.660 32.660 31.528 1.132 RESID 403 (Q): H 7.620 7.620 8.531 -0.911 RESID 404 (W): N 123.420 123.420 122.996 0.424 RESID 404 (W): HA 4.510 4.510 4.929 -0.419 RESID 404 (W): C 176.280 176.280 175.175 1.105 RESID 404 (W): CA 57.880 57.880 54.911 2.969 RESID 404 (W): CB 30.110 30.110 29.250 0.860 RESID 404 (W): H 8.310 8.310 7.924 0.386 RESID 405 (H): N 117.210 117.210 125.661 -8.451 RESID 405 (H): HA 4.810 4.810 4.896 -0.086 RESID 405 (H): C 173.490 173.490 174.749 -1.259 RESID 405 (H): CA 55.160 55.160 55.065 0.095 RESID 405 (H): CB 33.410 33.410 33.377 0.033 RESID 405 (H): H 9.470 9.470 8.615 0.855 RESID 406 (T): N 122.780 122.780 118.160 4.620 RESID 406 (T): HA 4.840 4.840 4.281 0.559 RESID 406 (T): C 174.350 174.350 173.938 0.412 RESID 406 (T): CA 62.650 62.650 62.829 -0.179 RESID 406 (T): CB 70.330 70.330 69.223 1.107 RESID 406 (T): H 9.430 9.430 8.092 1.338 RESID 407 (L): N 124.890 124.890 123.393 1.497 RESID 407 (L): HA 3.910 3.910 4.602 -0.692 RESID 407 (L): C 175.480 175.480 175.976 -0.496 RESID 407 (L): CA 55.950 55.950 53.614 2.336 RESID 407 (L): CB 43.050 43.050 44.960 -1.910 RESID 407 (L): H 8.730 8.730 8.517 0.213 RESID 408 (Q): N 119.630 119.630 118.773 0.857 RESID 408 (Q): HA 4.680 4.680 4.748 -0.068 RESID 408 (Q): C 175.100 175.100 175.245 -0.145 RESID 408 (Q): CA 53.830 53.830 53.628 0.202 RESID 408 (Q): CB 32.150 32.150 33.080 -0.930 RESID 408 (Q): H 8.470 8.470 8.921 -0.451 RESID 409 (V): N 119.820 119.820 117.558 2.262 RESID 409 (V): HA 3.850 3.850 4.300 -0.450 RESID 409 (V): C 178.020 178.020 177.377 0.643 RESID 409 (V): CA 63.130 63.130 61.228 1.902 RESID 409 (V): CB 32.500 32.500 32.698 -0.198 RESID 409 (V): H 8.410 8.410 8.227 0.183 RESID 410 (E): N 127.170 127.170 120.513 6.657 RESID 410 (E): HA 3.490 3.490 3.991 -0.501 RESID 410 (E): C 176.850 176.850 178.656 -1.806 RESID 410 (E): CA 60.610 60.610 59.834 0.777 RESID 410 (E): CB 29.530 29.530 29.253 0.277 RESID 410 (E): H 8.940 8.940 8.826 0.114 RESID 411 (E): N 115.780 115.780 119.082 -3.302 RESID 411 (E): HA 3.950 3.950 4.064 -0.114 RESID 411 (E): C 179.050 179.050 178.954 0.096 RESID 411 (E): CA 59.920 59.920 59.726 0.194 RESID 411 (E): CB 28.940 28.940 28.893 0.047 RESID 411 (E): H 9.070 9.070 8.713 0.357 RESID 412 (E): N 118.520 118.520 118.280 0.240 RESID 412 (E): HA 4.050 4.050 4.214 -0.164 RESID 412 (E): C 178.870 178.870 178.220 0.650 RESID 412 (E): CA 58.590 58.590 58.538 0.053 RESID 412 (E): CB 29.190 29.190 29.738 -0.548 RESID 412 (E): H 7.080 7.080 7.587 -0.507 RESID 413 (V): N 121.110 121.110 120.380 0.730 RESID 413 (V): HA 3.680 3.680 4.029 -0.349 RESID 413 (V): C 177.970 177.970 178.017 -0.047 RESID 413 (V): CA 66.140 66.140 63.941 2.199 RESID 413 (V): CB 31.620 31.620 32.278 -0.658 RESID 413 (V): H 7.550 7.550 7.561 -0.011 RESID 414 (D): N 120.040 120.040 121.978 -1.938 RESID 414 (D): HA 4.020 4.020 4.365 -0.345 RESID 414 (D): C 178.910 178.910 177.777 1.133 RESID 414 (D): CA 57.620 57.620 57.609 0.011 RESID 414 (D): CB 38.690 38.690 40.958 -2.268 RESID 414 (D): H 8.660 8.660 8.643 0.017 RESID 415 (A): N 121.010 121.010 119.810 1.200 RESID 415 (A): HA 4.020 4.020 4.424 -0.404 RESID 415 (A): C 179.930 179.930 177.596 2.334 RESID 415 (A): CA 54.820 54.820 52.770 2.050 RESID 415 (A): CB 17.910 17.910 18.795 -0.885 RESID 415 (A): H 7.270 7.270 7.477 -0.207 RESID 416 (M): N 116.980 116.980 116.831 0.149 RESID 416 (M): HA 4.150 4.150 4.621 -0.471 RESID 416 (M): C 177.990 177.990 175.452 2.538 RESID 416 (M): CA 57.600 57.600 54.335 3.265 RESID 416 (M): CB 33.140 33.140 34.128 -0.988 RESID 416 (M): H 7.410 7.410 7.764 -0.354 RESID 417 (L): N 118.550 118.550 116.445 2.105 RESID 417 (L): HA 3.540 3.540 4.748 -1.208 RESID 417 (L): C 176.810 176.810 176.885 -0.075 RESID 417 (L): CA 55.670 55.670 55.385 0.285 RESID 417 (L): CB 42.650 42.650 41.422 1.228 RESID 417 (L): H 7.560 7.560 7.403 0.157 RESID 418 (A): N 119.940 119.940 124.159 -4.219 RESID 418 (A): HA 4.010 4.010 4.357 -0.347 RESID 418 (A): C 177.010 177.010 177.016 -0.006 RESID 418 (A): CA 52.310 52.310 51.324 0.986 RESID 418 (A): CB 18.700 18.700 17.405 1.295 RESID 418 (A): H 7.080 7.080 7.680 -0.600 RESID 419 (V): N 118.810 118.810 118.590 0.220 RESID 419 (V): HA 3.840 3.840 3.874 -0.034 RESID 419 (V): C 175.760 175.760 175.781 -0.021 RESID 419 (V): CA 62.930 62.930 63.470 -0.540 RESID 419 (V): CB 32.450 32.450 31.257 1.193 RESID 419 (V): H 7.560 7.560 7.731 -0.171 RESID 420 (K): N 126.620 126.620 124.314 2.306 RESID 420 (K): HA 4.260 4.260 4.286 -0.026 RESID 420 (K): C 175.210 175.210 175.473 -0.263 RESID 420 (K): CA 56.050 56.050 56.371 -0.321 RESID 420 (K): CB 33.050 33.050 33.432 -0.382 RESID 420 (K): H 8.290 8.290 8.441 -0.151 N HA C CA CB H RESID 273 (L): 3.603 0.071 -0.844 1.373 2.539 0.651 RESID 274 (G): -6.161 ----- -0.414 -0.187 ----- -0.791 RESID 275 (D): -8.926 0.551 0.894 -0.449 2.415 0.375 RESID 276 (I): -5.175 0.806 0.319 -1.462 0.566 1.082 RESID 277 (C): 2.077 -0.382 0.297 0.048 -1.817 0.072 RESID 278 (F): -3.799 0.043 -1.507 0.333 2.493 0.205 RESID 279 (S): -0.775 0.878 -1.159 -2.838 2.854 0.538 RESID 280 (L): -6.537 0.677 -1.037 -2.167 5.964 -0.051 RESID 281 (R): -1.533 0.040 -0.166 0.608 1.504 0.416 RESID 282 (Y): 6.648 0.772 0.595 0.102 -2.920 1.237 RESID 283 (V): 3.265 -0.125 ----- -0.178 0.284 -0.335 RESID 284 (P): ----- -0.432 0.798 0.891 0.798 ----- RESID 285 (T): -3.407 -0.301 -0.116 0.483 0.044 -0.145 RESID 286 (A): -2.584 -0.113 -0.832 -0.418 -0.084 -0.785 RESID 287 (G): 0.478 ----- 0.297 1.629 ----- -0.209 RESID 288 (K): 1.941 -0.176 -0.329 0.756 -0.720 -0.848 RESID 289 (L): 10.532 0.766 -1.392 -1.367 1.780 0.208 RESID 290 (T): 4.697 0.162 0.035 -0.101 0.800 1.416 RESID 291 (V): 0.705 0.478 -0.667 -1.715 2.205 0.377 RESID 292 (V): -0.173 -0.119 2.212 -0.098 -0.350 0.338 RESID 293 (I): -2.596 -0.318 -0.745 -2.927 -3.239 0.489 RESID 294 (L): 1.006 -0.212 -1.351 1.249 -1.084 -0.203 RESID 295 (E): 0.357 -0.124 -2.077 0.104 -0.113 -0.197 RESID 296 (A): 0.792 0.865 -0.842 -0.572 -0.027 1.264 RESID 297 (K): -4.328 0.675 -1.200 -0.415 5.816 0.541 RESID 298 (N): -0.251 -0.778 -1.467 0.722 -3.869 0.479 RESID 299 (L): -9.282 0.035 -0.990 0.862 2.942 0.522 RESID 300 (K): -3.812 -0.344 -0.749 0.683 1.588 -0.884 RESID 301 (K): -0.476 -0.444 -1.697 -0.643 1.642 -0.628 RESID 302 (M): 2.498 0.225 0.467 -1.599 -0.336 -0.287 RESID 303 (D): 3.817 0.430 ----- -1.086 -0.859 0.378 RESID 304 (V): 6.062 -0.205 0.165 1.019 -1.007 0.406 RESID 305 (G): 12.017 ----- -0.173 1.010 ----- 0.428 RESID 306 (G): -0.415 ----- -0.583 0.966 ----- -0.990 RESID 307 (L): 5.375 -0.124 ----- -0.233 -3.243 0.043 RESID 308 (S): 1.274 -0.176 ----- -0.273 2.848 -1.344 RESID 309 (D): -0.199 0.532 ----- 0.207 -0.143 0.506 RESID 310 (P): ----- 0.937 3.259 0.596 0.148 ----- RESID 311 (Y): 0.609 0.017 -2.537 -2.576 1.163 0.699 RESID 312 (V): -2.057 0.032 0.799 1.034 -2.487 0.695 RESID 313 (K): 8.426 0.228 -0.361 0.207 0.049 0.509 RESID 314 (I): 2.908 0.264 1.193 0.834 -0.150 0.075 RESID 315 (H): -1.160 0.415 -0.838 -0.115 1.605 0.209 RESID 316 (L): 3.385 0.113 -0.767 -0.710 2.309 0.301 RESID 317 (M): 3.430 0.560 -1.111 0.015 5.292 0.473 RESID 318 (Q): -5.766 -0.018 -0.471 -0.313 2.942 0.381 RESID 319 (N): 2.432 -0.192 -0.111 0.441 -0.198 0.129 RESID 320 (G): 1.164 ----- -0.485 0.154 ----- 0.982 RESID 321 (K): -0.429 -0.199 0.217 -0.262 -0.877 -0.011 RESID 322 (R): -0.973 -0.098 -0.785 0.160 0.877 0.099 RESID 323 (L): 0.794 0.148 0.086 -1.157 0.270 0.690 RESID 324 (K): 0.068 0.027 0.103 -0.220 1.525 -0.402 RESID 325 (K): 1.788 0.545 -1.294 -0.008 1.076 0.047 RESID 326 (K): -1.766 -0.075 0.246 -1.157 1.309 0.367 RESID 327 (K): -3.437 0.672 -0.247 -0.009 1.719 -0.205 RESID 328 (T): -4.424 0.141 2.052 0.557 2.613 0.678 RESID 329 (T): -14.016 -0.487 0.155 0.140 1.905 0.176 RESID 330 (I): -5.702 0.387 1.778 1.405 -0.017 -0.217 RESID 331 (K): 1.172 0.227 -2.376 -3.098 -1.141 -0.520 RESID 332 (K): -4.961 0.445 0.143 -1.601 0.709 -0.665 RESID 333 (N): 4.428 -0.237 -0.404 -0.322 0.443 0.758 RESID 334 (T): 4.674 -0.004 -3.495 0.707 -3.619 0.763 RESID 335 (L): 2.000 -0.451 -1.814 -2.259 -2.712 0.092 RESID 336 (N): -1.806 0.013 ----- 0.687 1.286 0.572 RESID 337 (P): ----- -0.238 -1.678 -0.691 1.610 ----- RESID 338 (Y): -5.517 -0.437 0.872 0.867 -0.995 0.034 RESID 339 (Y): -4.672 0.313 0.972 0.606 -1.490 0.144 RESID 340 (N): 2.080 -0.460 -0.928 0.031 -0.330 0.219 RESID 341 (E): -0.178 -0.051 -1.932 -1.385 1.350 -0.090 RESID 342 (S): 2.763 -0.189 -0.781 -0.489 -0.307 -0.348 RESID 343 (F): -1.164 -0.286 -1.619 0.441 2.794 -0.146 RESID 344 (S): -3.999 -0.070 -1.316 -0.073 0.950 -0.538 RESID 345 (F): -4.075 -0.066 0.066 0.173 1.043 0.236 RESID 346 (E): -4.885 0.539 0.706 0.273 1.052 -0.010 RESID 347 (V): 6.038 -0.084 ----- 1.573 1.760 0.939 RESID 348 (P): ----- 0.077 -0.801 0.440 0.812 ----- RESID 349 (F): 7.551 0.727 0.671 0.591 1.727 1.286 RESID 350 (E): -2.778 -0.257 -1.049 0.594 0.388 1.000 RESID 351 (Q): -1.588 0.134 0.214 -2.147 1.544 0.510 RESID 352 (I): 0.706 0.132 -1.863 -3.798 0.698 -0.097 RESID 353 (Q): -0.194 -0.161 1.276 1.020 0.211 -0.230 RESID 354 (K): -1.132 -0.345 0.962 -0.953 -0.344 -0.134 RESID 355 (V): -2.503 0.344 0.600 0.278 -0.951 -0.308 RESID 356 (Q): -3.329 -0.441 0.049 -0.805 0.153 0.143 RESID 357 (V): -4.506 0.002 0.053 0.577 -1.512 -0.754 RESID 358 (V): 1.343 -0.782 0.535 1.873 -2.549 -0.093 RESID 359 (V): 0.259 0.350 -1.733 -0.088 2.578 0.079 RESID 360 (T): 0.443 0.175 -1.287 0.295 2.237 -0.237 RESID 361 (V): -2.694 0.230 0.042 -1.573 -0.691 0.152 RESID 362 (L): 1.452 0.093 -0.601 1.844 -2.775 0.787 RESID 363 (D): -1.303 -0.325 1.435 -0.971 -0.002 0.330 RESID 364 (Y): 7.492 -0.481 0.118 4.819 0.876 0.330 RESID 365 (D): 9.297 0.275 -3.513 -3.718 0.677 -0.561 RESID 366 (K): -2.752 -0.149 0.471 1.169 2.123 -0.863 RESID 367 (I): 2.874 0.317 0.428 -1.683 3.291 -0.949 RESID 368 (G): 4.298 ----- 0.787 -1.079 ----- -0.048 RESID 369 (K): -0.963 -0.457 0.514 0.714 -1.183 -0.243 RESID 370 (N): 0.828 0.097 ----- 0.263 -2.678 0.159 RESID 371 (D): 5.817 -0.014 ----- 0.196 0.217 0.173 RESID 372 (A): 2.783 -0.044 0.684 -0.162 0.298 0.445 RESID 373 (I): 6.192 -0.502 0.595 3.970 -1.118 1.537 RESID 374 (G): -7.588 ----- -1.455 0.755 ----- -0.359 RESID 375 (K): -0.927 -0.115 -0.942 -0.303 1.514 0.991 RESID 376 (V): -3.907 0.408 -0.905 0.355 -0.385 0.891 RESID 377 (F): -1.644 0.117 ----- 0.819 3.635 0.814 RESID 378 (V): -7.511 -0.351 ----- -1.412 -0.877 -0.410 RESID 379 (G): ----- ----- ----- -3.492 ----- ----- RESID 380 (Y): ----- -0.411 ----- -0.098 -1.610 ----- RESID 381 (N): ----- -0.162 ----- 1.725 1.370 ----- RESID 382 (S): ----- -0.656 -1.417 1.808 -0.752 ----- RESID 383 (T): -11.263 0.295 0.207 -2.690 3.316 -0.642 RESID 384 (G): 1.675 ----- 2.526 1.437 ----- 0.051 RESID 385 (A): 8.867 -0.409 0.452 1.770 -1.850 1.536 RESID 386 (E): 0.675 -0.207 -3.176 3.084 0.699 -0.142 RESID 387 (L): 1.532 -0.211 1.007 -0.938 -1.613 -1.334 RESID 388 (R): 2.400 0.006 -0.341 0.276 -0.137 -0.004 RESID 389 (H): 0.247 -0.126 ----- -0.497 1.814 -0.435 RESID 390 (W): -3.191 -0.432 -0.998 -0.733 0.807 -1.078 RESID 391 (S): -1.094 -0.372 4.002 2.548 -0.149 0.857 RESID 392 (D): 2.625 -0.319 2.733 1.949 -1.807 0.505 RESID 393 (M): 3.369 -0.462 2.337 3.017 -1.603 0.039 RESID 394 (L): 4.000 -0.978 1.166 3.010 0.876 0.370 RESID 395 (A): -0.859 0.242 -0.106 -0.475 0.207 -0.075 RESID 396 (N): 2.370 0.170 ----- -2.460 2.508 -0.792 RESID 397 (P): ----- 0.261 0.654 0.809 0.121 ----- RESID 398 (R): -6.311 -1.251 -0.343 4.030 -1.080 -0.115 RESID 399 (R): -0.587 0.136 ----- 0.686 1.390 -0.170 RESID 400 (P): ----- 0.187 1.250 -0.802 12.628 ----- RESID 401 (I): -0.069 0.354 0.819 -1.520 2.854 0.989 RESID 402 (A): 6.175 0.023 -1.315 -0.491 0.080 1.021 RESID 403 (Q): -0.954 -0.519 -0.901 0.873 1.132 -0.911 RESID 404 (W): 0.424 -0.419 1.105 2.969 0.860 0.386 RESID 405 (H): -8.451 -0.086 -1.259 0.095 0.033 0.855 RESID 406 (T): 4.620 0.559 0.412 -0.179 1.107 1.338 RESID 407 (L): 1.497 -0.692 -0.496 2.336 -1.910 0.213 RESID 408 (Q): 0.857 -0.068 -0.145 0.202 -0.930 -0.451 RESID 409 (V): 2.262 -0.450 0.643 1.902 -0.198 0.183 RESID 410 (E): 6.657 -0.501 -1.806 0.777 0.277 0.114 RESID 411 (E): -3.302 -0.114 0.096 0.194 0.047 0.357 RESID 412 (E): 0.240 -0.164 0.650 0.053 -0.548 -0.507 RESID 413 (V): 0.730 -0.349 -0.047 2.199 -0.658 -0.011 RESID 414 (D): -1.938 -0.345 1.133 0.011 -2.268 0.017 RESID 415 (A): 1.200 -0.404 2.334 2.050 -0.885 -0.207 RESID 416 (M): 0.149 -0.471 2.538 3.265 -0.988 -0.354 RESID 417 (L): 2.105 -1.208 -0.075 0.285 1.228 0.157 RESID 418 (A): -4.219 -0.347 -0.006 0.986 1.295 -0.600 RESID 419 (V): 0.220 -0.034 -0.021 -0.540 1.193 -0.171 RESID 420 (K): 2.306 -0.026 -0.263 -0.321 -0.382 -0.151 DATA CS_STAT_INFO N RMS: 4.265 ppm Count: 139 Average Difference: -0.078 +/- 4.279 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 158 Average Difference: 0.033 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 132 Average Difference: 0.134 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 149 Average Difference: -0.127 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 2.087 ppm Count: 140 Average Difference: -0.480 +/- 2.038 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 139 Average Difference: -0.118 +/- 0.590 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 120.218 3.582 RESID 272 (K): HA 4.190 4.190 3.997 0.193 RESID 272 (K): C 176.410 176.410 174.407 2.003 RESID 272 (K): CA 56.160 56.160 57.422 -1.262 RESID 272 (K): CB 31.950 31.950 31.682 0.268 RESID 272 (K): H 8.470 8.470 8.623 -0.153 RESID 273 (L): N 125.150 125.150 120.028 5.122 RESID 273 (L): HA 4.200 4.200 4.630 -0.430 RESID 273 (L): C 175.130 175.130 176.660 -1.530 RESID 273 (L): CA 55.940 55.940 54.001 1.939 RESID 273 (L): CB 43.330 43.330 42.788 0.542 RESID 273 (L): H 8.610 8.610 7.787 0.823 RESID 274 (G): N 102.380 102.380 110.797 -8.417 RESID 274 (G): C 171.630 171.630 172.540 -0.910 RESID 274 (G): CA 44.480 44.480 44.542 -0.062 RESID 274 (G): H 7.170 7.170 7.900 -0.730 RESID 275 (D): N 116.430 116.430 125.629 -9.199 RESID 275 (D): HA 5.760 5.760 5.273 0.487 RESID 275 (D): C 174.880 174.880 174.354 0.526 RESID 275 (D): CA 53.160 53.160 54.252 -1.092 RESID 275 (D): CB 45.720 45.720 43.172 2.548 RESID 275 (D): H 8.500 8.500 8.250 0.250 RESID 276 (I): N 118.640 118.640 124.194 -5.554 RESID 276 (I): HA 5.220 5.220 4.510 0.710 RESID 276 (I): C 173.900 173.900 173.929 -0.029 RESID 276 (I): CA 58.730 58.730 60.417 -1.687 RESID 276 (I): CB 43.680 43.680 43.253 0.427 RESID 276 (I): H 9.930 9.930 9.128 0.802 RESID 277 (C): N 128.550 128.550 126.735 1.815 RESID 277 (C): HA 4.560 4.560 4.791 -0.231 RESID 277 (C): C 173.900 173.900 173.769 0.131 RESID 277 (C): CA 56.340 56.340 56.832 -0.492 RESID 277 (C): CB 25.930 25.930 27.535 -1.605 RESID 277 (C): H 8.920 8.920 8.916 0.004 RESID 278 (F): N 121.320 121.320 125.091 -3.771 RESID 278 (F): HA 5.330 5.330 5.352 -0.022 RESID 278 (F): C 173.180 173.180 174.476 -1.296 RESID 278 (F): CA 54.720 54.720 54.970 -0.250 RESID 278 (F): CB 43.080 43.080 40.280 2.800 RESID 278 (F): H 7.650 7.650 7.491 0.159 RESID 279 (S): N 116.160 116.160 118.882 -2.722 RESID 279 (S): HA 5.870 5.870 5.050 0.820 RESID 279 (S): C 172.820 172.820 173.891 -1.071 RESID 279 (S): CA 54.990 54.990 58.026 -3.036 RESID 279 (S): CB 66.260 66.260 64.120 2.140 RESID 279 (S): H 9.920 9.920 9.306 0.614 RESID 280 (L): N 121.460 121.460 127.411 -5.951 RESID 280 (L): HA 5.100 5.100 4.606 0.494 RESID 280 (L): C 174.900 174.900 175.403 -0.503 RESID 280 (L): CA 53.020 53.020 54.213 -1.193 RESID 280 (L): CB 46.790 46.790 40.549 6.241 RESID 280 (L): H 8.270 8.270 8.158 0.112 RESID 281 (R): N 120.480 120.480 123.465 -2.985 RESID 281 (R): HA 4.740 4.740 4.569 0.171 RESID 281 (R): C 173.410 173.410 173.300 0.110 RESID 281 (R): CA 54.810 54.810 55.160 -0.350 RESID 281 (R): CB 34.560 34.560 33.844 0.716 RESID 281 (R): H 8.240 8.240 8.306 -0.066 RESID 282 (Y): N 127.490 127.490 122.679 4.811 RESID 282 (Y): HA 5.490 5.490 4.791 0.699 RESID 282 (Y): C 174.270 174.270 173.419 0.851 RESID 282 (Y): CA 56.410 56.410 56.198 0.212 RESID 282 (Y): CB 39.740 39.740 43.103 -3.363 RESID 282 (Y): H 9.370 9.370 8.012 1.358 RESID 283 (V): N 127.660 127.660 124.835 2.825 RESID 283 (V): HA 4.240 4.240 4.399 -0.159 RESID 283 (V): CA 58.700 58.700 58.972 -0.272 RESID 283 (V): CB 32.450 32.450 32.308 0.142 RESID 283 (V): H 7.480 7.480 8.222 -0.742 RESID 284 (P): HA 3.780 3.780 4.278 -0.498 RESID 284 (P): C 178.150 178.150 177.661 0.489 RESID 284 (P): CA 65.540 65.540 64.544 0.996 RESID 284 (P): CB 32.360 32.360 31.784 0.576 RESID 285 (T): N 109.040 109.040 112.336 -3.296 RESID 285 (T): HA 3.850 3.850 4.210 -0.360 RESID 285 (T): C 174.880 174.880 174.640 0.240 RESID 285 (T): CA 64.490 64.490 63.864 0.626 RESID 285 (T): CB 68.150 68.150 68.245 -0.095 RESID 285 (T): H 7.690 7.690 7.791 -0.101 RESID 286 (A): N 119.760 119.760 122.030 -2.270 RESID 286 (A): HA 4.380 4.380 4.496 -0.116 RESID 286 (A): C 177.040 177.040 177.138 -0.098 RESID 286 (A): CA 51.450 51.450 51.918 -0.468 RESID 286 (A): CB 20.320 20.320 20.820 -0.500 RESID 286 (A): H 6.520 6.520 7.346 -0.826 RESID 287 (G): N 109.040 109.040 109.073 -0.033 RESID 287 (G): C 173.990 173.990 172.838 1.152 RESID 287 (G): CA 47.150 47.150 44.993 2.157 RESID 287 (G): H 7.690 7.690 8.287 -0.597 RESID 288 (K): N 117.030 117.030 116.159 0.871 RESID 288 (K): HA 4.890 4.890 5.100 -0.210 RESID 288 (K): C 173.910 173.910 174.483 -0.573 RESID 288 (K): CA 55.100 55.100 54.369 0.731 RESID 288 (K): CB 35.520 35.520 36.230 -0.710 RESID 288 (K): H 6.630 6.630 7.333 -0.703 RESID 289 (L): N 131.970 131.970 122.471 9.499 RESID 289 (L): HA 5.480 5.480 4.623 0.857 RESID 289 (L): C 174.750 174.750 176.636 -1.886 RESID 289 (L): CA 53.620 53.620 55.574 -1.954 RESID 289 (L): CB 45.840 45.840 43.410 2.430 RESID 289 (L): H 9.260 9.260 9.077 0.183 RESID 290 (T): N 124.180 124.180 118.654 5.526 RESID 290 (T): HA 5.260 5.260 4.842 0.418 RESID 290 (T): C 173.650 173.650 173.841 -0.191 RESID 290 (T): CA 62.070 62.070 62.038 0.032 RESID 290 (T): CB 70.920 70.920 68.854 2.066 RESID 290 (T): H 9.770 9.770 8.444 1.326 RESID 291 (V): N 129.970 129.970 127.852 2.118 RESID 291 (V): HA 5.010 5.010 4.376 0.634 RESID 291 (V): C 174.510 174.510 175.449 -0.939 RESID 291 (V): CA 59.970 59.970 62.311 -2.341 RESID 291 (V): CB 34.900 34.900 32.003 2.897 RESID 291 (V): H 9.510 9.510 8.518 0.992 RESID 292 (V): N 125.670 125.670 125.723 -0.053 RESID 292 (V): HA 4.830 4.830 5.250 -0.420 RESID 292 (V): C 177.610 177.610 175.165 2.445 RESID 292 (V): CA 60.370 60.370 59.926 0.444 RESID 292 (V): CB 32.230 32.230 33.291 -1.061 RESID 292 (V): H 8.650 8.650 8.176 0.474 RESID 293 (I): N 125.630 125.630 128.004 -2.374 RESID 293 (I): HA 4.010 4.010 4.416 -0.406 RESID 293 (I): C 175.140 175.140 176.001 -0.861 RESID 293 (I): CA 58.560 58.560 61.172 -2.612 RESID 293 (I): CB 34.580 34.580 37.475 -2.895 RESID 293 (I): H 9.100 9.100 8.720 0.380 RESID 294 (L): N 130.570 130.570 129.173 1.397 RESID 294 (L): HA 4.110 4.110 4.278 -0.168 RESID 294 (L): C 175.250 175.250 176.955 -1.705 RESID 294 (L): CA 58.210 58.210 57.318 0.892 RESID 294 (L): CB 41.470 41.470 42.417 -0.947 RESID 294 (L): H 8.260 8.260 8.370 -0.110 RESID 295 (E): N 111.970 111.970 111.947 0.023 RESID 295 (E): HA 5.050 5.050 5.170 -0.120 RESID 295 (E): C 172.250 172.250 174.694 -2.444 RESID 295 (E): CA 54.970 54.970 54.862 0.108 RESID 295 (E): CB 32.990 32.990 33.421 -0.431 RESID 295 (E): H 7.490 7.490 7.748 -0.258 RESID 296 (A): N 121.530 121.530 119.952 1.578 RESID 296 (A): HA 5.550 5.550 4.693 0.857 RESID 296 (A): C 174.560 174.560 175.493 -0.933 RESID 296 (A): CA 50.780 50.780 51.912 -1.132 RESID 296 (A): CB 22.690 22.690 22.471 0.219 RESID 296 (A): H 9.170 9.170 8.550 0.620 RESID 297 (K): N 116.690 116.690 119.860 -3.170 RESID 297 (K): HA 5.380 5.380 4.790 0.590 RESID 297 (K): C 174.200 174.200 175.959 -1.759 RESID 297 (K): CA 54.970 54.970 55.590 -0.620 RESID 297 (K): CB 37.660 37.660 32.151 5.509 RESID 297 (K): H 9.190 9.190 8.660 0.530 RESID 298 (N): N 115.540 115.540 115.903 -0.363 RESID 298 (N): HA 4.150 4.150 4.848 -0.698 RESID 298 (N): C 173.850 173.850 175.505 -1.655 RESID 298 (N): CA 53.600 53.600 52.864 0.736 RESID 298 (N): CB 37.000 37.000 40.078 -3.078 RESID 298 (N): H 8.640 8.640 8.367 0.273 RESID 299 (L): N 114.360 114.360 123.131 -8.771 RESID 299 (L): HA 4.500 4.500 4.505 -0.005 RESID 299 (L): C 174.750 174.750 175.474 -0.724 RESID 299 (L): CA 55.010 55.010 53.752 1.258 RESID 299 (L): CB 42.820 42.820 39.821 2.999 RESID 299 (L): H 8.210 8.210 7.728 0.482 RESID 300 (K): N 119.660 119.660 123.359 -3.699 RESID 300 (K): HA 3.900 3.900 4.206 -0.306 RESID 300 (K): C 175.130 175.130 176.034 -0.904 RESID 300 (K): CA 56.630 56.630 56.168 0.462 RESID 300 (K): CB 35.060 35.060 33.579 1.481 RESID 300 (K): H 6.830 6.830 7.736 -0.906 RESID 301 (K): N 124.550 124.550 124.459 0.091 RESID 301 (K): HA 3.760 3.760 4.248 -0.488 RESID 301 (K): C 175.590 175.590 176.933 -1.343 RESID 301 (K): CA 56.900 56.900 57.856 -0.956 RESID 301 (K): CB 32.990 32.990 31.321 1.669 RESID 301 (K): H 8.060 8.060 8.597 -0.537 RESID 302 (M): N 122.790 122.790 120.815 1.975 RESID 302 (M): HA 4.720 4.720 4.564 0.156 RESID 302 (M): C 176.510 176.510 176.639 -0.129 RESID 302 (M): CA 53.860 53.860 55.686 -1.826 RESID 302 (M): CB 32.590 32.590 33.629 -1.039 RESID 302 (M): H 7.970 7.970 8.259 -0.289 RESID 303 (D): N 124.630 124.630 122.981 1.649 RESID 303 (D): HA 5.030 5.030 4.636 0.394 RESID 303 (D): CA 52.810 52.810 54.349 -1.539 RESID 303 (D): CB 41.950 41.950 42.285 -0.335 RESID 303 (D): H 8.080 8.080 7.681 0.399 RESID 304 (V): N 125.910 125.910 125.649 0.261 RESID 304 (V): HA 3.690 3.690 3.941 -0.251 RESID 304 (V): C 176.820 176.820 176.933 -0.113 RESID 304 (V): CA 64.750 64.750 63.330 1.420 RESID 304 (V): CB 31.120 31.120 31.282 -0.162 RESID 304 (V): H 8.760 8.760 8.479 0.281 RESID 305 (G): N 115.560 115.560 116.262 -0.702 RESID 305 (G): C 174.160 174.160 174.395 -0.235 RESID 305 (G): CA 45.740 45.740 44.851 0.889 RESID 305 (G): H 8.830 8.830 8.355 0.475 RESID 306 (G): N 109.040 109.040 109.215 -0.175 RESID 306 (G): C 173.030 173.030 173.098 -0.068 RESID 306 (G): CA 45.040 45.040 44.815 0.226 RESID 306 (G): H 7.690 7.690 8.003 -0.313 RESID 307 (L): N 124.610 124.610 118.010 6.600 RESID 307 (L): HA 4.580 4.580 4.536 0.044 RESID 307 (L): CA 53.470 53.470 54.892 -1.422 RESID 307 (L): CB 42.060 42.060 43.061 -1.001 RESID 307 (L): H 8.410 8.410 8.299 0.111 RESID 308 (S): N 115.270 115.270 113.412 1.858 RESID 308 (S): HA 4.490 4.490 4.677 -0.187 RESID 308 (S): CA 57.250 57.250 57.719 -0.469 RESID 308 (S): CB 68.290 68.290 66.243 2.047 RESID 308 (S): H 7.080 7.080 8.151 -1.071 RESID 309 (D): N 121.280 121.280 122.138 -0.858 RESID 309 (D): HA 5.880 5.880 5.266 0.614 RESID 309 (D): CA 52.000 52.000 51.786 0.214 RESID 309 (D): CB 42.350 42.350 43.169 -0.819 RESID 309 (D): H 9.270 9.270 9.102 0.168 RESID 310 (P): HA 5.680 5.680 4.454 1.226 RESID 310 (P): C 179.050 179.050 175.766 3.284 RESID 310 (P): CA 62.970 62.970 62.624 0.346 RESID 310 (P): CB 32.940 32.940 32.569 0.371 RESID 311 (Y): N 122.860 122.860 123.924 -1.064 RESID 311 (Y): HA 4.740 4.740 4.589 0.151 RESID 311 (Y): C 170.780 170.780 172.821 -2.041 RESID 311 (Y): CA 55.640 55.640 57.889 -2.249 RESID 311 (Y): CB 41.950 41.950 41.509 0.441 RESID 311 (Y): H 9.130 9.130 7.860 1.270 RESID 312 (V): N 120.460 120.460 121.638 -1.178 RESID 312 (V): HA 4.840 4.840 5.062 -0.222 RESID 312 (V): C 174.430 174.430 173.186 1.244 RESID 312 (V): CA 60.110 60.110 58.600 1.510 RESID 312 (V): CB 33.430 33.430 36.351 -2.921 RESID 312 (V): H 8.570 8.570 7.909 0.661 RESID 313 (K): N 125.500 125.500 115.258 10.242 RESID 313 (K): HA 4.840 4.840 4.472 0.368 RESID 313 (K): C 174.300 174.300 173.877 0.423 RESID 313 (K): CA 54.680 54.680 55.209 -0.529 RESID 313 (K): CB 36.140 36.140 35.656 0.484 RESID 313 (K): H 9.050 9.050 7.935 1.115 RESID 314 (I): N 123.760 123.760 121.567 2.193 RESID 314 (I): HA 4.780 4.780 4.405 0.375 RESID 314 (I): C 174.700 174.700 174.014 0.686 RESID 314 (I): CA 60.050 60.050 59.420 0.629 RESID 314 (I): CB 41.800 41.800 41.326 0.474 RESID 314 (I): H 8.770 8.770 8.591 0.179 RESID 315 (H): N 122.820 122.820 124.834 -2.014 RESID 315 (H): HA 5.340 5.340 4.865 0.475 RESID 315 (H): C 173.540 173.540 174.197 -0.657 RESID 315 (H): CA 54.590 54.590 54.528 0.062 RESID 315 (H): CB 34.280 34.280 32.116 2.164 RESID 315 (H): H 9.070 9.070 8.915 0.155 RESID 316 (L): N 124.780 124.780 121.473 3.307 RESID 316 (L): HA 4.760 4.760 4.950 -0.190 RESID 316 (L): C 174.720 174.720 175.473 -0.753 RESID 316 (L): CA 53.480 53.480 53.801 -0.321 RESID 316 (L): CB 44.010 44.010 42.726 1.284 RESID 316 (L): H 8.350 8.350 8.044 0.306 RESID 317 (M): N 125.550 125.550 122.102 3.448 RESID 317 (M): HA 5.360 5.360 5.058 0.302 RESID 317 (M): C 174.720 174.720 175.317 -0.597 RESID 317 (M): CA 53.490 53.490 54.601 -1.111 RESID 317 (M): CB 35.800 35.800 33.958 1.842 RESID 317 (M): H 9.240 9.240 8.984 0.256 RESID 318 (Q): N 118.130 118.130 124.064 -5.934 RESID 318 (Q): HA 4.350 4.350 4.424 -0.074 RESID 318 (Q): C 175.850 175.850 176.531 -0.681 RESID 318 (Q): CA 56.330 56.330 55.754 0.577 RESID 318 (Q): CB 32.240 32.240 29.968 2.272 RESID 318 (Q): H 8.510 8.510 8.219 0.291 RESID 319 (N): N 127.590 127.590 125.162 2.428 RESID 319 (N): HA 4.250 4.250 4.435 -0.185 RESID 319 (N): C 174.650 174.650 175.031 -0.381 RESID 319 (N): CA 54.180 54.180 53.864 0.316 RESID 319 (N): CB 37.640 37.640 38.224 -0.584 RESID 319 (N): H 9.430 9.430 9.357 0.073 RESID 320 (G): N 104.030 104.030 102.984 1.046 RESID 320 (G): C 173.160 173.160 173.515 -0.355 RESID 320 (G): CA 45.480 45.480 45.557 -0.077 RESID 320 (G): H 8.950 8.950 8.165 0.785 RESID 321 (K): N 120.220 120.220 120.561 -0.341 RESID 321 (K): HA 4.400 4.400 4.669 -0.269 RESID 321 (K): C 175.370 175.370 176.191 -0.821 RESID 321 (K): CA 54.340 54.340 53.917 0.423 RESID 321 (K): CB 34.230 34.230 34.208 0.022 RESID 321 (K): H 7.650 7.650 7.782 -0.132 RESID 322 (R): N 123.540 123.540 125.118 -1.578 RESID 322 (R): HA 4.410 4.410 4.232 0.178 RESID 322 (R): C 175.650 175.650 176.011 -0.361 RESID 322 (R): CA 56.620 56.620 57.130 -0.510 RESID 322 (R): CB 29.960 29.960 28.907 1.053 RESID 322 (R): H 8.700 8.700 8.837 -0.137 RESID 323 (L): N 127.220 127.220 127.355 -0.135 RESID 323 (L): HA 4.350 4.350 4.280 0.070 RESID 323 (L): C 177.380 177.380 176.684 0.696 RESID 323 (L): CA 56.230 56.230 56.089 0.141 RESID 323 (L): CB 42.950 42.950 43.013 -0.063 RESID 323 (L): H 9.270 9.270 8.512 0.758 RESID 324 (K): N 115.210 115.210 115.455 -0.245 RESID 324 (K): HA 4.670 4.670 4.588 0.082 RESID 324 (K): C 174.480 174.480 174.153 0.327 RESID 324 (K): CA 54.460 54.460 55.470 -1.010 RESID 324 (K): CB 37.580 37.580 36.450 1.130 RESID 324 (K): H 7.410 7.410 7.448 -0.038 RESID 325 (K): N 122.420 122.420 118.761 3.659 RESID 325 (K): HA 5.320 5.320 4.750 0.570 RESID 325 (K): C 174.700 174.700 175.204 -0.504 RESID 325 (K): CA 54.970 54.970 55.059 -0.090 RESID 325 (K): CB 35.730 35.730 35.252 0.478 RESID 325 (K): H 8.470 8.470 8.239 0.231 RESID 326 (K): N 122.740 122.740 122.875 -0.135 RESID 326 (K): HA 4.630 4.630 4.687 -0.057 RESID 326 (K): C 174.330 174.330 174.795 -0.465 RESID 326 (K): CA 53.560 53.560 55.877 -2.317 RESID 326 (K): CB 37.960 37.960 35.525 2.435 RESID 326 (K): H 8.850 8.850 8.882 -0.032 RESID 327 (K): N 118.070 118.070 123.422 -5.352 RESID 327 (K): HA 5.380 5.380 4.911 0.469 RESID 327 (K): C 174.810 174.810 175.882 -1.072 RESID 327 (K): CA 55.120 55.120 55.180 -0.060 RESID 327 (K): CB 36.900 36.900 33.901 2.999 RESID 327 (K): H 8.310 8.310 8.431 -0.121 RESID 328 (T): N 110.590 110.590 113.717 -3.127 RESID 328 (T): HA 4.850 4.850 4.762 0.088 RESID 328 (T): C 175.550 175.550 173.176 2.374 RESID 328 (T): CA 60.950 60.950 60.431 0.519 RESID 328 (T): CB 73.290 73.290 70.727 2.563 RESID 328 (T): H 8.650 8.650 7.873 0.777 RESID 329 (T): N 109.520 109.520 119.383 -9.863 RESID 329 (T): HA 4.120 4.120 4.691 -0.571 RESID 329 (T): C 173.570 173.570 172.886 0.684 RESID 329 (T): CA 62.710 62.710 61.571 1.139 RESID 329 (T): CB 70.920 70.920 70.573 0.346 RESID 329 (T): H 9.420 9.420 8.548 0.872 RESID 330 (I): N 119.070 119.070 120.783 -1.713 RESID 330 (I): HA 4.230 4.230 3.882 0.348 RESID 330 (I): C 177.050 177.050 174.944 2.106 RESID 330 (I): CA 61.060 61.060 59.308 1.752 RESID 330 (I): CB 40.200 40.200 41.300 -1.100 RESID 330 (I): H 8.060 8.060 8.246 -0.186 RESID 331 (K): N 127.440 127.440 124.402 3.038 RESID 331 (K): HA 4.620 4.620 4.574 0.046 RESID 331 (K): C 174.080 174.080 176.882 -2.802 RESID 331 (K): CA 52.170 52.170 55.536 -3.366 RESID 331 (K): CB 31.610 31.610 33.046 -1.436 RESID 331 (K): H 7.970 7.970 8.980 -1.010 RESID 332 (K): N 118.220 118.220 123.214 -4.994 RESID 332 (K): HA 4.630 4.630 4.246 0.384 RESID 332 (K): C 177.270 177.270 176.863 0.407 RESID 332 (K): CA 55.310 55.310 56.279 -0.969 RESID 332 (K): CB 33.550 33.550 33.013 0.537 RESID 332 (K): H 8.000 8.000 8.465 -0.465 RESID 333 (N): N 122.920 122.920 119.305 3.615 RESID 333 (N): HA 4.250 4.250 4.486 -0.236 RESID 333 (N): C 173.470 173.470 173.605 -0.135 RESID 333 (N): CA 54.030 54.030 54.541 -0.511 RESID 333 (N): CB 37.910 37.910 37.544 0.366 RESID 333 (N): H 9.710 9.710 9.403 0.307 RESID 334 (T): N 112.090 112.090 112.728 -0.638 RESID 334 (T): HA 4.600 4.600 4.609 -0.009 RESID 334 (T): C 170.000 170.000 173.907 -3.907 RESID 334 (T): CA 60.580 60.580 60.761 -0.181 RESID 334 (T): CB 68.600 68.600 71.580 -2.980 RESID 334 (T): H 8.630 8.630 7.591 1.039 RESID 335 (L): N 121.880 121.880 123.923 -2.043 RESID 335 (L): HA 4.500 4.500 4.520 -0.020 RESID 335 (L): C 173.970 173.970 176.332 -2.362 RESID 335 (L): CA 52.790 52.790 56.383 -3.593 RESID 335 (L): CB 40.560 40.560 42.650 -2.090 RESID 335 (L): H 8.530 8.530 8.545 -0.015 RESID 336 (N): N 115.420 115.420 116.716 -1.296 RESID 336 (N): HA 5.500 5.500 5.528 -0.028 RESID 336 (N): CA 51.190 51.190 50.205 0.985 RESID 336 (N): CB 41.620 41.620 39.758 1.862 RESID 336 (N): H 8.540 8.540 7.943 0.597 RESID 337 (P): HA 4.170 4.170 4.422 -0.252 RESID 337 (P): C 173.480 173.480 175.393 -1.913 RESID 337 (P): CA 62.710 62.710 63.416 -0.706 RESID 337 (P): CB 32.610 32.610 30.991 1.619 RESID 338 (Y): N 120.550 120.550 126.103 -5.553 RESID 338 (Y): HA 4.470 4.470 4.845 -0.375 RESID 338 (Y): C 174.390 174.390 173.728 0.662 RESID 338 (Y): CA 57.740 57.740 56.945 0.795 RESID 338 (Y): CB 40.530 40.530 41.659 -1.129 RESID 338 (Y): H 8.060 8.060 8.071 -0.011 RESID 339 (Y): N 122.140 122.140 127.079 -4.939 RESID 339 (Y): HA 4.400 4.400 4.110 0.290 RESID 339 (Y): C 175.190 175.190 173.969 1.221 RESID 339 (Y): CA 59.040 59.040 58.690 0.350 RESID 339 (Y): CB 40.290 40.290 41.567 -1.277 RESID 339 (Y): H 8.080 8.080 7.650 0.430 RESID 340 (N): N 120.260 120.260 119.290 0.970 RESID 340 (N): HA 4.080 4.080 4.609 -0.529 RESID 340 (N): C 173.510 173.510 173.895 -0.385 RESID 340 (N): CA 53.960 53.960 54.040 -0.080 RESID 340 (N): CB 37.450 37.450 37.243 0.207 RESID 340 (N): H 8.130 8.130 8.049 0.081 RESID 341 (E): N 117.370 117.370 120.988 -3.618 RESID 341 (E): HA 4.300 4.300 4.552 -0.252 RESID 341 (E): C 173.000 173.000 175.113 -2.113 RESID 341 (E): CA 55.470 55.470 55.089 0.381 RESID 341 (E): CB 33.320 33.320 33.359 -0.039 RESID 341 (E): H 7.530 7.530 7.864 -0.334 RESID 342 (S): N 117.330 117.330 117.655 -0.325 RESID 342 (S): HA 4.740 4.740 4.650 0.090 RESID 342 (S): C 172.930 172.930 173.706 -0.776 RESID 342 (S): CA 56.810 56.810 57.275 -0.465 RESID 342 (S): CB 64.720 64.720 63.437 1.284 RESID 342 (S): H 8.010 8.010 8.556 -0.546 RESID 343 (F): N 123.520 123.520 126.913 -3.393 RESID 343 (F): HA 4.480 4.480 4.660 -0.180 RESID 343 (F): C 173.480 173.480 175.378 -1.898 RESID 343 (F): CA 57.280 57.280 57.333 -0.053 RESID 343 (F): CB 43.130 43.130 38.784 4.346 RESID 343 (F): H 8.780 8.780 9.028 -0.248 RESID 344 (S): N 116.700 116.700 119.183 -2.483 RESID 344 (S): HA 5.480 5.480 5.643 -0.163 RESID 344 (S): C 172.170 172.170 174.060 -1.890 RESID 344 (S): CA 57.210 57.210 57.259 -0.049 RESID 344 (S): CB 66.140 66.140 64.912 1.228 RESID 344 (S): H 8.430 8.430 8.538 -0.108 RESID 345 (F): N 119.990 119.990 121.290 -1.300 RESID 345 (F): HA 4.800 4.800 4.678 0.122 RESID 345 (F): C 173.440 173.440 173.212 0.228 RESID 345 (F): CA 56.080 56.080 56.697 -0.617 RESID 345 (F): CB 43.520 43.520 42.685 0.835 RESID 345 (F): H 9.440 9.440 8.539 0.901 RESID 346 (E): N 124.120 124.120 128.268 -4.148 RESID 346 (E): HA 4.890 4.890 4.498 0.392 RESID 346 (E): C 175.510 175.510 175.284 0.226 RESID 346 (E): CA 55.880 55.880 54.998 0.882 RESID 346 (E): CB 29.220 29.220 28.986 0.234 RESID 346 (E): H 9.000 9.000 8.709 0.291 RESID 347 (V): N 125.140 125.140 118.261 6.879 RESID 347 (V): HA 4.390 4.390 4.385 0.005 RESID 347 (V): CA 59.350 59.350 58.164 1.186 RESID 347 (V): CB 35.710 35.710 32.553 3.157 RESID 347 (V): H 8.470 8.470 7.569 0.901 RESID 348 (P): HA 4.550 4.550 4.485 0.065 RESID 348 (P): C 177.330 177.330 177.948 -0.618 RESID 348 (P): CA 62.850 62.850 63.163 -0.314 RESID 348 (P): CB 32.870 32.870 31.702 1.168 RESID 349 (F): N 125.590 125.590 119.692 5.898 RESID 349 (F): HA 4.610 4.610 3.944 0.666 RESID 349 (F): C 177.630 177.630 175.802 1.828 RESID 349 (F): CA 61.050 61.050 59.979 1.071 RESID 349 (F): CB 38.960 38.960 38.068 0.892 RESID 349 (F): H 9.250 9.250 8.296 0.954 RESID 350 (E): N 116.260 116.260 116.947 -0.687 RESID 350 (E): HA 3.870 3.870 4.101 -0.231 RESID 350 (E): C 176.960 176.960 176.883 0.077 RESID 350 (E): CA 58.870 58.870 56.729 2.141 RESID 350 (E): CB 28.590 28.590 28.561 0.029 RESID 350 (E): H 9.120 9.120 7.943 1.177 RESID 351 (Q): N 116.390 116.390 119.103 -2.713 RESID 351 (Q): HA 4.300 4.300 4.215 0.085 RESID 351 (Q): C 177.670 177.670 177.401 0.269 RESID 351 (Q): CA 55.020 55.020 57.264 -2.244 RESID 351 (Q): CB 30.360 30.360 29.075 1.285 RESID 351 (Q): H 8.080 8.080 7.734 0.346 RESID 352 (I): N 120.350 120.350 119.830 0.520 RESID 352 (I): HA 3.900 3.900 3.799 0.101 RESID 352 (I): C 174.820 174.820 176.840 -2.020 RESID 352 (I): CA 60.850 60.850 64.571 -3.721 RESID 352 (I): CB 38.610 38.610 37.874 0.736 RESID 352 (I): H 7.110 7.110 7.237 -0.127 RESID 353 (Q): N 116.230 116.230 114.223 2.007 RESID 353 (Q): HA 4.290 4.290 4.273 0.017 RESID 353 (Q): C 176.520 176.520 175.734 0.786 RESID 353 (Q): CA 57.040 57.040 56.676 0.364 RESID 353 (Q): CB 27.700 27.700 27.792 -0.092 RESID 353 (Q): H 8.110 8.110 8.318 -0.208 RESID 354 (K): N 114.900 114.900 116.801 -1.901 RESID 354 (K): HA 4.010 4.010 4.455 -0.445 RESID 354 (K): C 175.920 175.920 175.537 0.383 RESID 354 (K): CA 55.090 55.090 56.122 -1.032 RESID 354 (K): CB 33.610 33.610 34.951 -1.341 RESID 354 (K): H 7.750 7.750 7.856 -0.106 RESID 355 (V): N 112.960 112.960 116.332 -3.372 RESID 355 (V): HA 4.810 4.810 4.254 0.556 RESID 355 (V): C 174.780 174.780 174.274 0.506 RESID 355 (V): CA 60.450 60.450 60.913 -0.463 RESID 355 (V): CB 34.320 34.320 33.477 0.843 RESID 355 (V): H 6.900 6.900 7.388 -0.488 RESID 356 (Q): N 118.230 118.230 122.508 -4.278 RESID 356 (Q): HA 4.370 4.370 4.729 -0.359 RESID 356 (Q): C 174.390 174.390 174.110 0.280 RESID 356 (Q): CA 54.410 54.410 55.071 -0.661 RESID 356 (Q): CB 30.820 30.820 30.599 0.221 RESID 356 (Q): H 8.560 8.560 8.368 0.192 RESID 357 (V): N 122.080 122.080 127.125 -5.045 RESID 357 (V): HA 4.580 4.580 4.808 -0.228 RESID 357 (V): C 173.860 173.860 173.576 0.284 RESID 357 (V): CA 61.190 61.190 60.123 1.067 RESID 357 (V): CB 31.950 31.950 34.212 -2.262 RESID 357 (V): H 8.300 8.300 8.971 -0.671 RESID 358 (V): N 127.800 127.800 126.469 1.331 RESID 358 (V): HA 4.270 4.270 5.111 -0.841 RESID 358 (V): C 174.840 174.840 174.178 0.662 RESID 358 (V): CA 61.240 61.240 59.102 2.139 RESID 358 (V): CB 33.020 33.020 35.648 -2.628 RESID 358 (V): H 9.010 9.010 9.052 -0.042 RESID 359 (V): N 129.800 129.800 129.531 0.269 RESID 359 (V): HA 4.490 4.490 4.233 0.257 RESID 359 (V): C 173.580 173.580 175.317 -1.737 RESID 359 (V): CA 61.480 61.480 61.132 0.348 RESID 359 (V): CB 33.530 33.530 30.970 2.560 RESID 359 (V): H 9.120 9.120 8.674 0.446 RESID 360 (T): N 122.290 122.290 124.976 -2.686 RESID 360 (T): HA 4.770 4.770 4.433 0.337 RESID 360 (T): C 173.010 173.010 173.778 -0.768 RESID 360 (T): CA 61.360 61.360 62.435 -1.075 RESID 360 (T): CB 70.860 70.860 68.527 2.333 RESID 360 (T): H 8.750 8.750 9.050 -0.300 RESID 361 (V): N 125.180 125.180 128.570 -3.390 RESID 361 (V): HA 4.670 4.670 3.937 0.733 RESID 361 (V): C 174.220 174.220 174.278 -0.058 RESID 361 (V): CA 61.000 61.000 62.645 -1.645 RESID 361 (V): CB 31.960 31.960 32.195 -0.235 RESID 361 (V): H 8.580 8.580 8.143 0.437 RESID 362 (L): N 127.950 127.950 128.178 -0.228 RESID 362 (L): HA 4.750 4.750 4.652 0.098 RESID 362 (L): C 173.470 173.470 174.506 -1.036 RESID 362 (L): CA 55.470 55.470 53.658 1.812 RESID 362 (L): CB 44.440 44.440 46.800 -2.360 RESID 362 (L): H 8.860 8.860 9.022 -0.162 RESID 363 (D): N 116.580 116.580 116.700 -0.120 RESID 363 (D): HA 4.810 4.810 5.161 -0.351 RESID 363 (D): C 175.870 175.870 174.457 1.413 RESID 363 (D): CA 52.020 52.020 53.033 -1.013 RESID 363 (D): CB 44.160 44.160 44.381 -0.221 RESID 363 (D): H 8.380 8.380 8.024 0.356 RESID 364 (Y): N 127.590 127.590 120.791 6.799 RESID 364 (Y): HA 4.310 4.310 4.772 -0.462 RESID 364 (Y): C 175.260 175.260 174.536 0.724 RESID 364 (Y): CA 59.750 59.750 54.934 4.816 RESID 364 (Y): CB 39.300 39.300 38.236 1.064 RESID 364 (Y): H 9.380 9.380 8.713 0.667 RESID 365 (D): N 131.500 131.500 121.127 10.373 RESID 365 (D): HA 4.590 4.590 4.331 0.259 RESID 365 (D): C 172.480 172.480 175.992 -3.512 RESID 365 (D): CA 52.630 52.630 55.907 -3.277 RESID 365 (D): CB 41.910 41.910 41.300 0.610 RESID 365 (D): H 7.800 7.800 8.031 -0.231 RESID 366 (K): N 120.720 120.720 121.440 -0.720 RESID 366 (K): HA 3.840 3.840 3.980 -0.140 RESID 366 (K): C 176.440 176.440 175.712 0.728 RESID 366 (K): CA 58.400 58.400 57.056 1.344 RESID 366 (K): CB 33.030 33.030 30.421 2.609 RESID 366 (K): H 8.030 8.030 8.713 -0.683 RESID 367 (I): N 117.460 117.460 114.746 2.714 RESID 367 (I): HA 4.080 4.080 3.744 0.336 RESID 367 (I): C 176.200 176.200 175.556 0.644 RESID 367 (I): CA 60.910 60.910 62.191 -1.281 RESID 367 (I): CB 38.440 38.440 35.548 2.892 RESID 367 (I): H 7.790 7.790 8.461 -0.671 RESID 368 (G): N 113.730 113.730 111.040 2.690 RESID 368 (G): C 173.460 173.460 172.691 0.769 RESID 368 (G): CA 44.190 44.190 45.585 -1.395 RESID 368 (G): H 8.160 8.160 7.736 0.424 RESID 369 (K): N 119.980 119.980 121.323 -1.343 RESID 369 (K): HA 4.260 4.260 4.773 -0.513 RESID 369 (K): C 175.270 175.270 174.514 0.756 RESID 369 (K): CA 56.030 56.030 55.532 0.498 RESID 369 (K): CB 33.090 33.090 34.463 -1.373 RESID 369 (K): H 8.020 8.020 8.306 -0.286 RESID 370 (N): N 124.530 124.530 123.783 0.747 RESID 370 (N): HA 5.040 5.040 4.964 0.076 RESID 370 (N): CA 52.230 52.230 51.858 0.373 RESID 370 (N): CB 38.490 38.490 41.474 -2.984 RESID 370 (N): H 8.730 8.730 8.757 -0.027 RESID 371 (D): N 123.520 123.520 117.778 5.742 RESID 371 (D): HA 4.590 4.590 4.598 -0.008 RESID 371 (D): CA 53.980 53.980 53.796 0.184 RESID 371 (D): CB 42.940 42.940 43.032 -0.092 RESID 371 (D): H 8.550 8.550 8.338 0.212 RESID 372 (A): N 124.120 124.120 120.997 3.123 RESID 372 (A): HA 4.210 4.210 4.177 0.033 RESID 372 (A): C 177.140 177.140 176.700 0.440 RESID 372 (A): CA 52.910 52.910 53.068 -0.158 RESID 372 (A): CB 17.740 17.740 17.258 0.482 RESID 372 (A): H 8.870 8.870 8.428 0.442 RESID 373 (I): N 123.110 123.110 116.421 6.689 RESID 373 (I): HA 3.850 3.850 4.267 -0.417 RESID 373 (I): C 176.450 176.450 176.090 0.360 RESID 373 (I): CA 64.670 64.670 61.105 3.565 RESID 373 (I): CB 38.900 38.900 39.416 -0.515 RESID 373 (I): H 9.490 9.490 8.030 1.460 RESID 374 (G): N 99.210 99.210 105.760 -6.550 RESID 374 (G): C 170.160 170.160 171.422 -1.262 RESID 374 (G): CA 46.130 46.130 45.375 0.755 RESID 374 (G): H 7.310 7.310 7.453 -0.143 RESID 375 (K): N 119.580 119.580 121.478 -1.898 RESID 375 (K): HA 5.520 5.520 5.393 0.127 RESID 375 (K): C 173.600 173.600 174.397 -0.797 RESID 375 (K): CA 55.130 55.130 55.666 -0.536 RESID 375 (K): CB 39.040 39.040 37.114 1.926 RESID 375 (K): H 9.600 9.600 8.540 1.060 RESID 376 (V): N 116.620 116.620 122.643 -6.023 RESID 376 (V): HA 4.670 4.670 3.976 0.694 RESID 376 (V): C 172.040 172.040 173.108 -1.068 RESID 376 (V): CA 60.670 60.670 59.174 1.496 RESID 376 (V): CB 35.220 35.220 35.798 -0.578 RESID 376 (V): H 8.910 8.910 7.956 0.954 RESID 377 (F): N 120.920 120.920 123.324 -2.404 RESID 377 (F): HA 5.690 5.690 5.335 0.355 RESID 377 (F): CA 55.460 55.460 54.551 0.909 RESID 377 (F): CB 44.420 44.420 40.384 4.036 RESID 377 (F): H 8.560 8.560 7.357 1.203 RESID 378 (V): N 108.500 108.500 118.809 -10.309 RESID 378 (V): HA 4.150 4.150 4.402 -0.252 RESID 378 (V): CA 58.140 58.140 59.839 -1.699 RESID 378 (V): CB 33.750 33.750 33.376 0.374 RESID 378 (V): H 8.320 8.320 8.763 -0.443 RESID 379 (G): CA 41.340 41.340 45.225 -3.885 RESID 380 (Y): HA 4.010 4.010 4.329 -0.319 RESID 380 (Y): CA 59.880 59.880 60.051 -0.171 RESID 380 (Y): CB 37.860 37.860 39.188 -1.328 RESID 381 (N): HA 4.250 4.250 4.391 -0.141 RESID 381 (N): CA 54.170 54.170 53.070 1.100 RESID 381 (N): CB 37.810 37.810 36.946 0.864 RESID 382 (S): HA 4.140 4.140 4.621 -0.481 RESID 382 (S): C 172.760 172.760 174.085 -1.325 RESID 382 (S): CA 58.610 58.610 57.864 0.747 RESID 382 (S): CB 64.620 64.620 65.406 -0.786 RESID 383 (T): N 106.230 106.230 116.833 -10.603 RESID 383 (T): HA 4.730 4.730 4.424 0.306 RESID 383 (T): C 176.030 176.030 176.145 -0.115 RESID 383 (T): CA 60.120 60.120 62.546 -2.426 RESID 383 (T): CB 72.950 72.950 69.637 3.313 RESID 383 (T): H 7.710 7.710 8.932 -1.222 RESID 384 (G): N 108.400 108.400 109.356 -0.956 RESID 384 (G): C 175.920 175.920 176.489 -0.569 RESID 384 (G): CA 47.150 47.150 47.505 -0.355 RESID 384 (G): H 8.840 8.840 8.673 0.167 RESID 385 (A): N 129.610 129.610 124.660 4.950 RESID 385 (A): HA 4.110 4.110 4.106 0.004 RESID 385 (A): C 179.670 179.670 180.109 -0.439 RESID 385 (A): CA 54.310 54.310 55.094 -0.784 RESID 385 (A): CB 18.100 18.100 18.639 -0.539 RESID 385 (A): H 9.310 9.310 8.281 1.029 RESID 386 (E): N 121.720 121.720 118.848 2.872 RESID 386 (E): HA 4.110 4.110 4.160 -0.050 RESID 386 (E): C 175.960 175.960 179.226 -3.266 RESID 386 (E): CA 62.450 62.450 59.471 2.979 RESID 386 (E): CB 29.830 29.830 29.122 0.708 RESID 386 (E): H 8.140 8.140 8.188 -0.048 RESID 387 (L): N 122.820 122.820 122.575 0.245 RESID 387 (L): HA 4.140 4.140 4.221 -0.081 RESID 387 (L): C 179.580 179.580 179.075 0.505 RESID 387 (L): CA 56.900 56.900 57.924 -1.024 RESID 387 (L): CB 40.270 40.270 41.942 -1.672 RESID 387 (L): H 6.570 6.570 8.403 -1.833 RESID 388 (R): N 119.950 119.950 117.616 2.334 RESID 388 (R): HA 4.090 4.090 4.065 0.025 RESID 388 (R): C 177.240 177.240 177.418 -0.178 RESID 388 (R): CA 59.220 59.220 58.531 0.689 RESID 388 (R): CB 29.990 29.990 30.025 -0.035 RESID 388 (R): H 8.120 8.120 8.479 -0.359 RESID 389 (H): N 118.040 118.040 117.617 0.423 RESID 389 (H): HA 4.560 4.560 5.146 -0.586 RESID 389 (H): CA 57.520 57.520 56.605 0.915 RESID 389 (H): CB 32.980 32.980 31.924 1.056 RESID 389 (H): H 7.510 7.510 7.989 -0.479 RESID 390 (W): N 118.700 118.700 122.933 -4.233 RESID 390 (W): HA 4.010 4.010 4.510 -0.500 RESID 390 (W): C 176.900 176.900 177.182 -0.282 RESID 390 (W): CA 60.240 60.240 61.305 -1.065 RESID 390 (W): CB 30.800 30.800 30.006 0.794 RESID 390 (W): H 7.650 7.650 9.073 -1.423 RESID 391 (S): N 113.110 113.110 112.583 0.527 RESID 391 (S): HA 4.010 4.010 4.514 -0.504 RESID 391 (S): C 177.460 177.460 173.656 3.804 RESID 391 (S): CA 61.970 61.970 59.702 2.268 RESID 391 (S): CB 62.490 62.490 62.576 -0.086 RESID 391 (S): H 9.060 9.060 8.102 0.958 RESID 392 (D): N 123.980 123.980 120.188 3.792 RESID 392 (D): HA 4.380 4.380 4.714 -0.334 RESID 392 (D): C 178.830 178.830 176.578 2.252 RESID 392 (D): CA 57.570 57.570 55.329 2.241 RESID 392 (D): CB 40.040 40.040 41.918 -1.878 RESID 392 (D): H 8.870 8.870 8.184 0.686 RESID 393 (M): N 121.910 121.910 118.505 3.405 RESID 393 (M): HA 3.970 3.970 4.566 -0.596 RESID 393 (M): C 179.000 179.000 177.299 1.701 RESID 393 (M): CA 59.350 59.350 56.552 2.798 RESID 393 (M): CB 32.590 32.590 34.499 -1.909 RESID 393 (M): H 7.960 7.960 8.412 -0.452 RESID 394 (L): N 118.500 118.500 114.885 3.615 RESID 394 (L): HA 3.890 3.890 4.808 -0.918 RESID 394 (L): C 178.170 178.170 176.676 1.494 RESID 394 (L): CA 56.880 56.880 54.362 2.518 RESID 394 (L): CB 41.730 41.730 41.301 0.429 RESID 394 (L): H 7.610 7.610 7.265 0.345 RESID 395 (A): N 118.600 118.600 119.806 -1.206 RESID 395 (A): HA 4.220 4.220 4.069 0.151 RESID 395 (A): C 176.770 176.770 176.490 0.280 RESID 395 (A): CA 52.850 52.850 53.523 -0.673 RESID 395 (A): CB 19.460 19.460 19.085 0.375 RESID 395 (A): H 7.850 7.850 7.961 -0.111 RESID 396 (N): N 115.840 115.840 115.060 0.780 RESID 396 (N): HA 5.100 5.100 4.802 0.298 RESID 396 (N): CA 51.110 51.110 53.231 -2.121 RESID 396 (N): CB 40.740 40.740 38.306 2.433 RESID 396 (N): H 7.150 7.150 8.055 -0.905 RESID 397 (P): HA 4.750 4.750 4.492 0.258 RESID 397 (P): C 177.390 177.390 176.614 0.776 RESID 397 (P): CA 63.910 63.910 63.048 0.862 RESID 397 (P): CB 32.250 32.250 32.198 0.052 RESID 398 (R): N 111.560 111.560 117.597 -6.037 RESID 398 (R): HA 3.530 3.530 4.830 -1.300 RESID 398 (R): C 174.880 174.880 175.478 -0.598 RESID 398 (R): CA 58.750 58.750 54.834 3.916 RESID 398 (R): CB 29.040 29.040 30.342 -1.302 RESID 398 (R): H 8.300 8.300 8.503 -0.203 RESID 399 (R): N 120.840 120.840 121.976 -1.136 RESID 399 (R): HA 4.800 4.800 4.617 0.182 RESID 399 (R): CA 53.050 53.050 52.421 0.629 RESID 399 (R): CB 31.420 31.420 29.812 1.608 RESID 399 (R): H 7.980 7.980 8.161 -0.181 RESID 400 (P): HA 4.810 4.810 4.733 0.077 RESID 400 (P): C 176.610 176.610 175.543 1.067 RESID 400 (P): CA 61.490 61.490 62.166 -0.676 RESID 400 (P): CB 43.560 43.560 31.629 11.931 RESID 401 (I): N 123.900 123.900 126.040 -2.140 RESID 401 (I): HA 4.530 4.530 4.166 0.364 RESID 401 (I): C 176.480 176.480 175.045 1.435 RESID 401 (I): CA 58.360 58.360 58.949 -0.589 RESID 401 (I): CB 39.250 39.250 37.524 1.726 RESID 401 (I): H 9.000 9.000 7.559 1.441 RESID 402 (A): N 137.830 137.830 130.799 7.031 RESID 402 (A): HA 4.920 4.920 4.342 0.578 RESID 402 (A): C 175.260 175.260 176.251 -0.991 RESID 402 (A): CA 51.090 51.090 51.859 -0.769 RESID 402 (A): CB 20.360 20.360 19.248 1.112 RESID 402 (A): H 9.560 9.560 8.578 0.982 RESID 403 (Q): N 119.730 119.730 125.080 -5.350 RESID 403 (Q): HA 4.020 4.020 4.002 0.018 RESID 403 (Q): C 173.700 173.700 174.399 -0.699 RESID 403 (Q): CA 55.050 55.050 53.683 1.367 RESID 403 (Q): CB 32.660 32.660 31.180 1.480 RESID 403 (Q): H 7.620 7.620 8.488 -0.868 RESID 404 (W): N 123.420 123.420 126.588 -3.168 RESID 404 (W): HA 4.510 4.510 4.806 -0.296 RESID 404 (W): C 176.280 176.280 175.722 0.558 RESID 404 (W): CA 57.880 57.880 55.508 2.372 RESID 404 (W): CB 30.110 30.110 29.499 0.611 RESID 404 (W): H 8.310 8.310 7.308 1.002 RESID 405 (H): N 117.210 117.210 124.640 -7.430 RESID 405 (H): HA 4.810 4.810 5.013 -0.203 RESID 405 (H): C 173.490 173.490 174.760 -1.270 RESID 405 (H): CA 55.160 55.160 55.248 -0.088 RESID 405 (H): CB 33.410 33.410 33.840 -0.430 RESID 405 (H): H 9.470 9.470 8.916 0.554 RESID 406 (T): N 122.780 122.780 118.886 3.894 RESID 406 (T): HA 4.840 4.840 4.378 0.462 RESID 406 (T): C 174.350 174.350 174.005 0.345 RESID 406 (T): CA 62.650 62.650 62.862 -0.212 RESID 406 (T): CB 70.330 70.330 69.322 1.008 RESID 406 (T): H 9.430 9.430 8.178 1.252 RESID 407 (L): N 124.890 124.890 122.338 2.552 RESID 407 (L): HA 3.910 3.910 4.473 -0.563 RESID 407 (L): C 175.480 175.480 176.678 -1.198 RESID 407 (L): CA 55.950 55.950 53.698 2.252 RESID 407 (L): CB 43.050 43.050 45.043 -1.993 RESID 407 (L): H 8.730 8.730 8.346 0.384 RESID 408 (Q): N 119.630 119.630 120.274 -0.644 RESID 408 (Q): HA 4.680 4.680 4.673 0.007 RESID 408 (Q): C 175.100 175.100 175.814 -0.714 RESID 408 (Q): CA 53.830 53.830 54.122 -0.292 RESID 408 (Q): CB 32.150 32.150 30.921 1.230 RESID 408 (Q): H 8.470 8.470 8.743 -0.273 RESID 409 (V): N 119.820 119.820 115.130 4.690 RESID 409 (V): HA 3.850 3.850 4.449 -0.599 RESID 409 (V): C 178.020 178.020 177.148 0.872 RESID 409 (V): CA 63.130 63.130 59.987 3.143 RESID 409 (V): CB 32.500 32.500 33.863 -1.363 RESID 409 (V): H 8.410 8.410 8.180 0.230 RESID 410 (E): N 127.170 127.170 120.556 6.614 RESID 410 (E): HA 3.490 3.490 4.041 -0.551 RESID 410 (E): C 176.850 176.850 178.622 -1.772 RESID 410 (E): CA 60.610 60.610 59.493 1.117 RESID 410 (E): CB 29.530 29.530 28.782 0.748 RESID 410 (E): H 8.940 8.940 8.997 -0.057 RESID 411 (E): N 115.780 115.780 118.000 -2.220 RESID 411 (E): HA 3.950 3.950 4.112 -0.162 RESID 411 (E): C 179.050 179.050 179.139 -0.089 RESID 411 (E): CA 59.920 59.920 59.033 0.887 RESID 411 (E): CB 28.940 28.940 29.077 -0.137 RESID 411 (E): H 9.070 9.070 8.885 0.185 RESID 412 (E): N 118.520 118.520 117.778 0.742 RESID 412 (E): HA 4.050 4.050 4.344 -0.294 RESID 412 (E): C 178.870 178.870 178.316 0.554 RESID 412 (E): CA 58.590 58.590 58.146 0.444 RESID 412 (E): CB 29.190 29.190 30.492 -1.302 RESID 412 (E): H 7.080 7.080 7.760 -0.680 RESID 413 (V): N 121.110 121.110 121.270 -0.160 RESID 413 (V): HA 3.680 3.680 4.007 -0.327 RESID 413 (V): C 177.970 177.970 176.943 1.027 RESID 413 (V): CA 66.140 66.140 64.719 1.421 RESID 413 (V): CB 31.620 31.620 31.916 -0.296 RESID 413 (V): H 7.550 7.550 7.458 0.092 RESID 414 (D): N 120.040 120.040 120.363 -0.323 RESID 414 (D): HA 4.020 4.020 4.311 -0.291 RESID 414 (D): C 178.910 178.910 177.858 1.052 RESID 414 (D): CA 57.620 57.620 58.206 -0.586 RESID 414 (D): CB 38.690 38.690 40.859 -2.169 RESID 414 (D): H 8.660 8.660 8.514 0.146 RESID 415 (A): N 121.010 121.010 120.651 0.359 RESID 415 (A): HA 4.020 4.020 4.262 -0.242 RESID 415 (A): C 179.930 179.930 178.850 1.080 RESID 415 (A): CA 54.820 54.820 53.840 0.980 RESID 415 (A): CB 17.910 17.910 18.580 -0.670 RESID 415 (A): H 7.270 7.270 7.618 -0.348 RESID 416 (M): N 116.980 116.980 116.885 0.095 RESID 416 (M): HA 4.150 4.150 4.262 -0.112 RESID 416 (M): C 177.990 177.990 177.974 0.016 RESID 416 (M): CA 57.600 57.600 56.322 1.278 RESID 416 (M): CB 33.140 33.140 33.140 -0.000 RESID 416 (M): H 7.410 7.410 7.492 -0.082 RESID 417 (L): N 118.550 118.550 116.983 1.567 RESID 417 (L): HA 3.540 3.540 4.652 -1.112 RESID 417 (L): C 176.810 176.810 177.127 -0.317 RESID 417 (L): CA 55.670 55.670 56.235 -0.565 RESID 417 (L): CB 42.650 42.650 40.881 1.769 RESID 417 (L): H 7.560 7.560 8.134 -0.574 RESID 418 (A): N 119.940 119.940 122.823 -2.883 RESID 418 (A): HA 4.010 4.010 4.268 -0.258 RESID 418 (A): C 177.010 177.010 177.030 -0.020 RESID 418 (A): CA 52.310 52.310 51.493 0.817 RESID 418 (A): CB 18.700 18.700 17.555 1.145 RESID 418 (A): H 7.080 7.080 7.409 -0.329 RESID 419 (V): N 118.810 118.810 120.664 -1.854 RESID 419 (V): HA 3.840 3.840 3.693 0.147 RESID 419 (V): C 175.760 175.760 176.075 -0.315 RESID 419 (V): CA 62.930 62.930 63.317 -0.387 RESID 419 (V): CB 32.450 32.450 30.531 1.919 RESID 419 (V): H 7.560 7.560 7.898 -0.338 RESID 420 (K): N 126.620 126.620 121.482 5.138 RESID 420 (K): HA 4.260 4.260 4.097 0.163 RESID 420 (K): C 175.210 175.210 176.285 -1.075 RESID 420 (K): CA 56.050 56.050 57.557 -1.507 RESID 420 (K): CB 33.050 33.050 32.990 0.060 RESID 420 (K): H 8.290 8.290 8.639 -0.349 N HA C CA CB H RESID 273 (L): 5.122 -0.430 -1.530 1.939 0.542 0.823 RESID 274 (G): -8.417 ----- -0.910 -0.062 ----- -0.730 RESID 275 (D): -9.199 0.487 0.526 -1.092 2.548 0.250 RESID 276 (I): -5.554 0.710 -0.029 -1.687 0.427 0.802 RESID 277 (C): 1.815 -0.231 0.131 -0.492 -1.605 0.004 RESID 278 (F): -3.771 -0.022 -1.296 -0.250 2.800 0.159 RESID 279 (S): -2.722 0.820 -1.071 -3.036 2.140 0.614 RESID 280 (L): -5.951 0.494 -0.503 -1.193 6.241 0.112 RESID 281 (R): -2.985 0.171 0.110 -0.350 0.716 -0.066 RESID 282 (Y): 4.811 0.699 0.851 0.212 -3.363 1.358 RESID 283 (V): 2.825 -0.159 ----- -0.272 0.142 -0.742 RESID 284 (P): ----- -0.498 0.489 0.996 0.576 ----- RESID 285 (T): -3.296 -0.360 0.240 0.626 -0.095 -0.101 RESID 286 (A): -2.270 -0.116 -0.098 -0.468 -0.500 -0.826 RESID 287 (G): -0.033 ----- 1.152 2.157 ----- -0.597 RESID 288 (K): 0.871 -0.210 -0.573 0.731 -0.710 -0.703 RESID 289 (L): 9.499 0.857 -1.886 -1.954 2.430 0.183 RESID 290 (T): 5.526 0.418 -0.191 0.032 2.066 1.326 RESID 291 (V): 2.118 0.634 -0.939 -2.341 2.897 0.992 RESID 292 (V): -0.053 -0.420 2.445 0.444 -1.061 0.474 RESID 293 (I): -2.374 -0.406 -0.861 -2.612 -2.895 0.380 RESID 294 (L): 1.397 -0.168 -1.705 0.892 -0.947 -0.110 RESID 295 (E): 0.023 -0.120 -2.444 0.108 -0.431 -0.258 RESID 296 (A): 1.578 0.857 -0.933 -1.132 0.219 0.620 RESID 297 (K): -3.170 0.590 -1.759 -0.620 5.509 0.530 RESID 298 (N): -0.363 -0.698 -1.655 0.736 -3.078 0.273 RESID 299 (L): -8.771 -0.005 -0.724 1.258 2.999 0.482 RESID 300 (K): -3.699 -0.306 -0.904 0.462 1.481 -0.906 RESID 301 (K): 0.091 -0.488 -1.343 -0.956 1.669 -0.537 RESID 302 (M): 1.975 0.156 -0.129 -1.826 -1.039 -0.289 RESID 303 (D): 1.649 0.394 ----- -1.539 -0.335 0.399 RESID 304 (V): 0.261 -0.251 -0.113 1.420 -0.162 0.281 RESID 305 (G): -0.702 ----- -0.235 0.889 ----- 0.475 RESID 306 (G): -0.175 ----- -0.068 0.226 ----- -0.313 RESID 307 (L): 6.600 0.044 ----- -1.422 -1.001 0.111 RESID 308 (S): 1.858 -0.187 ----- -0.469 2.047 -1.071 RESID 309 (D): -0.858 0.614 ----- 0.214 -0.819 0.168 RESID 310 (P): ----- 1.226 3.284 0.346 0.371 ----- RESID 311 (Y): -1.064 0.151 -2.041 -2.249 0.441 1.270 RESID 312 (V): -1.178 -0.222 1.244 1.510 -2.921 0.661 RESID 313 (K): 10.242 0.368 0.423 -0.529 0.484 1.115 RESID 314 (I): 2.193 0.375 0.686 0.629 0.474 0.179 RESID 315 (H): -2.014 0.475 -0.657 0.062 2.164 0.155 RESID 316 (L): 3.307 -0.190 -0.753 -0.321 1.284 0.306 RESID 317 (M): 3.448 0.302 -0.597 -1.111 1.842 0.256 RESID 318 (Q): -5.934 -0.074 -0.681 0.577 2.272 0.291 RESID 319 (N): 2.428 -0.185 -0.381 0.316 -0.584 0.073 RESID 320 (G): 1.046 ----- -0.355 -0.077 ----- 0.785 RESID 321 (K): -0.341 -0.269 -0.821 0.423 0.022 -0.132 RESID 322 (R): -1.578 0.178 -0.361 -0.510 1.053 -0.137 RESID 323 (L): -0.135 0.070 0.696 0.141 -0.063 0.758 RESID 324 (K): -0.245 0.082 0.327 -1.010 1.130 -0.038 RESID 325 (K): 3.659 0.570 -0.504 -0.090 0.478 0.231 RESID 326 (K): -0.135 -0.057 -0.465 -2.317 2.435 -0.032 RESID 327 (K): -5.352 0.469 -1.072 -0.060 2.999 -0.121 RESID 328 (T): -3.127 0.088 2.374 0.519 2.563 0.777 RESID 329 (T): -9.863 -0.571 0.684 1.139 0.346 0.872 RESID 330 (I): -1.713 0.348 2.106 1.752 -1.100 -0.186 RESID 331 (K): 3.038 0.046 -2.802 -3.366 -1.436 -1.010 RESID 332 (K): -4.994 0.384 0.407 -0.969 0.537 -0.465 RESID 333 (N): 3.615 -0.236 -0.135 -0.511 0.366 0.307 RESID 334 (T): -0.638 -0.009 -3.907 -0.181 -2.980 1.039 RESID 335 (L): -2.043 -0.020 -2.362 -3.593 -2.090 -0.015 RESID 336 (N): -1.296 -0.028 ----- 0.985 1.862 0.597 RESID 337 (P): ----- -0.252 -1.913 -0.706 1.619 ----- RESID 338 (Y): -5.553 -0.375 0.662 0.795 -1.129 -0.011 RESID 339 (Y): -4.939 0.290 1.221 0.350 -1.277 0.430 RESID 340 (N): 0.970 -0.529 -0.385 -0.080 0.207 0.081 RESID 341 (E): -3.618 -0.252 -2.113 0.381 -0.039 -0.334 RESID 342 (S): -0.325 0.090 -0.776 -0.465 1.284 -0.546 RESID 343 (F): -3.393 -0.180 -1.898 -0.053 4.346 -0.248 RESID 344 (S): -2.483 -0.163 -1.890 -0.049 1.228 -0.108 RESID 345 (F): -1.300 0.122 0.228 -0.617 0.835 0.901 RESID 346 (E): -4.148 0.392 0.226 0.882 0.234 0.291 RESID 347 (V): 6.879 0.005 ----- 1.186 3.157 0.901 RESID 348 (P): ----- 0.065 -0.618 -0.314 1.168 ----- RESID 349 (F): 5.898 0.666 1.828 1.071 0.892 0.954 RESID 350 (E): -0.687 -0.231 0.077 2.141 0.029 1.177 RESID 351 (Q): -2.713 0.085 0.269 -2.244 1.285 0.346 RESID 352 (I): 0.520 0.101 -2.020 -3.721 0.736 -0.127 RESID 353 (Q): 2.007 0.017 0.786 0.364 -0.092 -0.208 RESID 354 (K): -1.901 -0.445 0.383 -1.032 -1.341 -0.106 RESID 355 (V): -3.372 0.556 0.506 -0.463 0.843 -0.488 RESID 356 (Q): -4.278 -0.359 0.280 -0.661 0.221 0.192 RESID 357 (V): -5.045 -0.228 0.284 1.067 -2.262 -0.671 RESID 358 (V): 1.331 -0.841 0.662 2.139 -2.628 -0.042 RESID 359 (V): 0.269 0.257 -1.737 0.348 2.560 0.446 RESID 360 (T): -2.686 0.337 -0.768 -1.075 2.333 -0.300 RESID 361 (V): -3.390 0.733 -0.058 -1.645 -0.235 0.437 RESID 362 (L): -0.228 0.098 -1.036 1.812 -2.360 -0.162 RESID 363 (D): -0.120 -0.351 1.413 -1.013 -0.221 0.356 RESID 364 (Y): 6.799 -0.462 0.724 4.816 1.064 0.667 RESID 365 (D): 10.373 0.259 -3.512 -3.277 0.610 -0.231 RESID 366 (K): -0.720 -0.140 0.728 1.344 2.609 -0.683 RESID 367 (I): 2.714 0.336 0.644 -1.281 2.892 -0.671 RESID 368 (G): 2.690 ----- 0.769 -1.395 ----- 0.424 RESID 369 (K): -1.343 -0.513 0.756 0.498 -1.373 -0.286 RESID 370 (N): 0.747 0.076 ----- 0.373 -2.984 -0.027 RESID 371 (D): 5.742 -0.008 ----- 0.184 -0.092 0.212 RESID 372 (A): 3.123 0.033 0.440 -0.158 0.482 0.442 RESID 373 (I): 6.689 -0.417 0.360 3.565 -0.515 1.460 RESID 374 (G): -6.550 ----- -1.262 0.755 ----- -0.143 RESID 375 (K): -1.898 0.127 -0.797 -0.536 1.926 1.060 RESID 376 (V): -6.023 0.694 -1.068 1.496 -0.578 0.954 RESID 377 (F): -2.404 0.355 ----- 0.909 4.036 1.203 RESID 378 (V): -10.309 -0.252 ----- -1.699 0.374 -0.443 RESID 379 (G): ----- ----- ----- -3.885 ----- ----- RESID 380 (Y): ----- -0.319 ----- -0.171 -1.328 ----- RESID 381 (N): ----- -0.141 ----- 1.100 0.864 ----- RESID 382 (S): ----- -0.481 -1.325 0.747 -0.786 ----- RESID 383 (T): -10.603 0.306 -0.115 -2.426 3.313 -1.222 RESID 384 (G): -0.956 ----- -0.569 -0.355 ----- 0.167 RESID 385 (A): 4.950 0.004 -0.439 -0.784 -0.539 1.029 RESID 386 (E): 2.872 -0.050 -3.266 2.979 0.708 -0.048 RESID 387 (L): 0.245 -0.081 0.505 -1.024 -1.672 -1.833 RESID 388 (R): 2.334 0.025 -0.178 0.689 -0.035 -0.359 RESID 389 (H): 0.423 -0.586 ----- 0.915 1.056 -0.479 RESID 390 (W): -4.233 -0.500 -0.282 -1.065 0.794 -1.423 RESID 391 (S): 0.527 -0.504 3.804 2.268 -0.086 0.958 RESID 392 (D): 3.792 -0.334 2.252 2.241 -1.878 0.686 RESID 393 (M): 3.405 -0.596 1.701 2.798 -1.909 -0.452 RESID 394 (L): 3.615 -0.918 1.494 2.518 0.429 0.345 RESID 395 (A): -1.206 0.151 0.280 -0.673 0.375 -0.111 RESID 396 (N): 0.780 0.298 ----- -2.121 2.433 -0.905 RESID 397 (P): ----- 0.258 0.776 0.862 0.052 ----- RESID 398 (R): -6.037 -1.300 -0.598 3.916 -1.302 -0.203 RESID 399 (R): -1.136 0.182 ----- 0.629 1.608 -0.181 RESID 400 (P): ----- 0.077 1.067 -0.676 11.931 ----- RESID 401 (I): -2.140 0.364 1.435 -0.589 1.726 1.441 RESID 402 (A): 7.031 0.578 -0.991 -0.769 1.112 0.982 RESID 403 (Q): -5.350 0.018 -0.699 1.367 1.480 -0.868 RESID 404 (W): -3.168 -0.296 0.558 2.372 0.611 1.002 RESID 405 (H): -7.430 -0.203 -1.270 -0.088 -0.430 0.554 RESID 406 (T): 3.894 0.462 0.345 -0.212 1.008 1.252 RESID 407 (L): 2.552 -0.563 -1.198 2.252 -1.993 0.384 RESID 408 (Q): -0.644 0.007 -0.714 -0.292 1.230 -0.273 RESID 409 (V): 4.690 -0.599 0.872 3.143 -1.363 0.230 RESID 410 (E): 6.614 -0.551 -1.772 1.117 0.748 -0.057 RESID 411 (E): -2.220 -0.162 -0.089 0.887 -0.137 0.185 RESID 412 (E): 0.742 -0.294 0.554 0.444 -1.302 -0.680 RESID 413 (V): -0.160 -0.327 1.027 1.421 -0.296 0.092 RESID 414 (D): -0.323 -0.291 1.052 -0.586 -2.169 0.146 RESID 415 (A): 0.359 -0.242 1.080 0.980 -0.670 -0.348 RESID 416 (M): 0.095 -0.112 0.016 1.278 -0.000 -0.082 RESID 417 (L): 1.567 -1.112 -0.317 -0.565 1.769 -0.574 RESID 418 (A): -2.883 -0.258 -0.020 0.817 1.145 -0.329 RESID 419 (V): -1.854 0.147 -0.315 -0.387 1.919 -0.338 RESID 420 (K): 5.138 0.163 -1.075 -1.507 0.060 -0.349 DATA CS_STAT_INFO N RMS: 4.056 ppm Count: 139 Average Difference: 0.279 +/- 4.061 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 158 Average Difference: 0.006 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 132 Average Difference: 0.187 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 149 Average Difference: -0.023 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 2.013 ppm Count: 140 Average Difference: -0.500 +/- 1.957 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 139 Average Difference: -0.118 +/- 0.624 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 272 (K): N 123.800 123.800 122.772 1.028 RESID 272 (K): HA 4.190 4.190 4.018 0.172 RESID 272 (K): C 176.410 176.410 175.299 1.111 RESID 272 (K): CA 56.160 56.160 57.270 -1.109 RESID 272 (K): CB 31.950 31.950 31.579 0.371 RESID 272 (K): H 8.470 8.470 8.810 -0.340 RESID 273 (L): N 125.150 125.150 116.482 8.668 RESID 273 (L): HA 4.200 4.200 4.632 -0.432 RESID 273 (L): C 175.130 175.130 176.307 -1.177 RESID 273 (L): CA 55.940 55.940 55.091 0.849 RESID 273 (L): CB 43.330 43.330 44.087 -0.757 RESID 273 (L): H 8.610 8.610 8.357 0.253 RESID 274 (G): N 102.380 102.380 103.925 -1.545 RESID 274 (G): C 171.630 171.630 172.198 -0.568 RESID 274 (G): CA 44.480 44.480 44.602 -0.122 RESID 274 (G): H 7.170 7.170 7.612 -0.442 RESID 275 (D): N 116.430 116.430 123.607 -7.177 RESID 275 (D): HA 5.760 5.760 5.314 0.446 RESID 275 (D): C 174.880 174.880 173.590 1.290 RESID 275 (D): CA 53.160 53.160 54.258 -1.098 RESID 275 (D): CB 45.720 45.720 43.163 2.558 RESID 275 (D): H 8.500 8.500 8.303 0.197 RESID 276 (I): N 118.640 118.640 122.203 -3.563 RESID 276 (I): HA 5.220 5.220 4.430 0.790 RESID 276 (I): C 173.900 173.900 174.212 -0.312 RESID 276 (I): CA 58.730 58.730 60.042 -1.312 RESID 276 (I): CB 43.680 43.680 42.924 0.756 RESID 276 (I): H 9.930 9.930 8.372 1.558 RESID 277 (C): N 128.550 128.550 127.123 1.427 RESID 277 (C): HA 4.560 4.560 5.288 -0.728 RESID 277 (C): C 173.900 173.900 173.540 0.360 RESID 277 (C): CA 56.340 56.340 56.439 -0.099 RESID 277 (C): CB 25.930 25.930 28.056 -2.126 RESID 277 (C): H 8.920 8.920 8.970 -0.050 RESID 278 (F): N 121.320 121.320 125.451 -4.131 RESID 278 (F): HA 5.330 5.330 5.119 0.211 RESID 278 (F): C 173.180 173.180 174.363 -1.183 RESID 278 (F): CA 54.720 54.720 54.615 0.105 RESID 278 (F): CB 43.080 43.080 40.469 2.611 RESID 278 (F): H 7.650 7.650 7.461 0.189 RESID 279 (S): N 116.160 116.160 117.798 -1.638 RESID 279 (S): HA 5.870 5.870 5.084 0.786 RESID 279 (S): C 172.820 172.820 173.742 -0.922 RESID 279 (S): CA 54.990 54.990 57.715 -2.725 RESID 279 (S): CB 66.260 66.260 63.946 2.314 RESID 279 (S): H 9.920 9.920 9.150 0.770 RESID 280 (L): N 121.460 121.460 126.334 -4.874 RESID 280 (L): HA 5.100 5.100 4.522 0.578 RESID 280 (L): C 174.900 174.900 176.003 -1.103 RESID 280 (L): CA 53.020 53.020 54.303 -1.283 RESID 280 (L): CB 46.790 46.790 41.416 5.374 RESID 280 (L): H 8.270 8.270 7.844 0.426 RESID 281 (R): N 120.480 120.480 118.599 1.881 RESID 281 (R): HA 4.740 4.740 4.785 -0.045 RESID 281 (R): C 173.410 173.410 173.341 0.069 RESID 281 (R): CA 54.810 54.810 54.980 -0.170 RESID 281 (R): CB 34.560 34.560 33.318 1.242 RESID 281 (R): H 8.240 8.240 7.869 0.371 RESID 282 (Y): N 127.490 127.490 121.187 6.303 RESID 282 (Y): HA 5.490 5.490 4.882 0.608 RESID 282 (Y): C 174.270 174.270 173.884 0.386 RESID 282 (Y): CA 56.410 56.410 55.716 0.694 RESID 282 (Y): CB 39.740 39.740 42.865 -3.126 RESID 282 (Y): H 9.370 9.370 8.890 0.480 RESID 283 (V): N 127.660 127.660 125.423 2.237 RESID 283 (V): HA 4.240 4.240 4.365 -0.125 RESID 283 (V): CA 58.700 58.700 59.011 -0.311 RESID 283 (V): CB 32.450 32.450 32.383 0.067 RESID 283 (V): H 7.480 7.480 7.585 -0.105 RESID 284 (P): HA 3.780 3.780 4.156 -0.376 RESID 284 (P): C 178.150 178.150 177.340 0.810 RESID 284 (P): CA 65.540 65.540 63.902 1.638 RESID 284 (P): CB 32.360 32.360 31.633 0.727 RESID 285 (T): N 109.040 109.040 112.743 -3.703 RESID 285 (T): HA 3.850 3.850 4.130 -0.280 RESID 285 (T): C 174.880 174.880 175.039 -0.159 RESID 285 (T): CA 64.490 64.490 64.126 0.363 RESID 285 (T): CB 68.150 68.150 68.915 -0.765 RESID 285 (T): H 7.690 7.690 8.048 -0.358 RESID 286 (A): N 119.760 119.760 121.546 -1.786 RESID 286 (A): HA 4.380 4.380 4.533 -0.153 RESID 286 (A): C 177.040 177.040 177.697 -0.657 RESID 286 (A): CA 51.450 51.450 51.909 -0.459 RESID 286 (A): CB 20.320 20.320 20.735 -0.415 RESID 286 (A): H 6.520 6.520 7.300 -0.780 RESID 287 (G): N 109.040 109.040 109.185 -0.145 RESID 287 (G): C 173.990 173.990 173.328 0.662 RESID 287 (G): CA 47.150 47.150 45.637 1.513 RESID 287 (G): H 7.690 7.690 8.313 -0.623 RESID 288 (K): N 117.030 117.030 117.714 -0.684 RESID 288 (K): HA 4.890 4.890 5.062 -0.172 RESID 288 (K): C 173.910 173.910 174.585 -0.675 RESID 288 (K): CA 55.100 55.100 54.321 0.779 RESID 288 (K): CB 35.520 35.520 35.805 -0.285 RESID 288 (K): H 6.630 6.630 7.208 -0.578 RESID 289 (L): N 131.970 131.970 123.482 8.488 RESID 289 (L): HA 5.480 5.480 4.538 0.942 RESID 289 (L): C 174.750 174.750 175.597 -0.847 RESID 289 (L): CA 53.620 53.620 55.155 -1.535 RESID 289 (L): CB 45.840 45.840 44.028 1.812 RESID 289 (L): H 9.260 9.260 9.079 0.181 RESID 290 (T): N 124.180 124.180 122.147 2.033 RESID 290 (T): HA 5.260 5.260 4.796 0.464 RESID 290 (T): C 173.650 173.650 173.892 -0.242 RESID 290 (T): CA 62.070 62.070 61.698 0.372 RESID 290 (T): CB 70.920 70.920 68.715 2.205 RESID 290 (T): H 9.770 9.770 8.268 1.502 RESID 291 (V): N 129.970 129.970 128.445 1.525 RESID 291 (V): HA 5.010 5.010 4.303 0.707 RESID 291 (V): C 174.510 174.510 175.269 -0.759 RESID 291 (V): CA 59.970 59.970 62.203 -2.233 RESID 291 (V): CB 34.900 34.900 31.938 2.962 RESID 291 (V): H 9.510 9.510 8.784 0.726 RESID 292 (V): N 125.670 125.670 126.069 -0.399 RESID 292 (V): HA 4.830 4.830 5.285 -0.455 RESID 292 (V): C 177.610 177.610 175.480 2.130 RESID 292 (V): CA 60.370 60.370 59.892 0.478 RESID 292 (V): CB 32.230 32.230 32.330 -0.100 RESID 292 (V): H 8.650 8.650 8.464 0.186 RESID 293 (I): N 125.630 125.630 128.034 -2.404 RESID 293 (I): HA 4.010 4.010 4.502 -0.492 RESID 293 (I): C 175.140 175.140 175.808 -0.668 RESID 293 (I): CA 58.560 58.560 61.630 -3.070 RESID 293 (I): CB 34.580 34.580 38.072 -3.492 RESID 293 (I): H 9.100 9.100 8.492 0.608 RESID 294 (L): N 130.570 130.570 129.442 1.128 RESID 294 (L): HA 4.110 4.110 4.432 -0.322 RESID 294 (L): C 175.250 175.250 176.500 -1.250 RESID 294 (L): CA 58.210 58.210 56.942 1.268 RESID 294 (L): CB 41.470 41.470 42.913 -1.443 RESID 294 (L): H 8.260 8.260 8.641 -0.381 RESID 295 (E): N 111.970 111.970 112.921 -0.951 RESID 295 (E): HA 5.050 5.050 5.170 -0.120 RESID 295 (E): C 172.250 172.250 174.665 -2.415 RESID 295 (E): CA 54.970 54.970 54.673 0.297 RESID 295 (E): CB 32.990 32.990 33.227 -0.237 RESID 295 (E): H 7.490 7.490 7.708 -0.218 RESID 296 (A): N 121.530 121.530 119.455 2.075 RESID 296 (A): HA 5.550 5.550 4.719 0.831 RESID 296 (A): C 174.560 174.560 175.519 -0.959 RESID 296 (A): CA 50.780 50.780 51.888 -1.108 RESID 296 (A): CB 22.690 22.690 22.400 0.290 RESID 296 (A): H 9.170 9.170 8.488 0.682 RESID 297 (K): N 116.690 116.690 119.397 -2.707 RESID 297 (K): HA 5.380 5.380 4.865 0.515 RESID 297 (K): C 174.200 174.200 176.016 -1.816 RESID 297 (K): CA 54.970 54.970 55.264 -0.294 RESID 297 (K): CB 37.660 37.660 31.938 5.722 RESID 297 (K): H 9.190 9.190 8.786 0.404 RESID 298 (N): N 115.540 115.540 116.708 -1.168 RESID 298 (N): HA 4.150 4.150 4.678 -0.528 RESID 298 (N): C 173.850 173.850 174.997 -1.147 RESID 298 (N): CA 53.600 53.600 54.218 -0.618 RESID 298 (N): CB 37.000 37.000 39.007 -2.007 RESID 298 (N): H 8.640 8.640 8.027 0.613 RESID 299 (L): N 114.360 114.360 120.909 -6.549 RESID 299 (L): HA 4.500 4.500 4.466 0.034 RESID 299 (L): C 174.750 174.750 176.108 -1.358 RESID 299 (L): CA 55.010 55.010 54.426 0.584 RESID 299 (L): CB 42.820 42.820 42.661 0.159 RESID 299 (L): H 8.210 8.210 7.354 0.856 RESID 300 (K): N 119.660 119.660 121.509 -1.849 RESID 300 (K): HA 3.900 3.900 4.512 -0.612 RESID 300 (K): C 175.130 175.130 174.864 0.266 RESID 300 (K): CA 56.630 56.630 54.045 2.585 RESID 300 (K): CB 35.060 35.060 36.221 -1.161 RESID 300 (K): H 6.830 6.830 8.167 -1.337 RESID 301 (K): N 124.550 124.550 123.909 0.641 RESID 301 (K): HA 3.760 3.760 4.195 -0.435 RESID 301 (K): C 175.590 175.590 176.726 -1.136 RESID 301 (K): CA 56.900 56.900 57.594 -0.694 RESID 301 (K): CB 32.990 32.990 31.758 1.232 RESID 301 (K): H 8.060 8.060 8.658 -0.598 RESID 302 (M): N 122.790 122.790 120.675 2.115 RESID 302 (M): HA 4.720 4.720 4.626 0.094 RESID 302 (M): C 176.510 176.510 175.398 1.112 RESID 302 (M): CA 53.860 53.860 54.656 -0.795 RESID 302 (M): CB 32.590 32.590 32.948 -0.358 RESID 302 (M): H 7.970 7.970 8.673 -0.703 RESID 303 (D): N 124.630 124.630 122.482 2.148 RESID 303 (D): HA 5.030 5.030 4.719 0.311 RESID 303 (D): CA 52.810 52.810 53.718 -0.908 RESID 303 (D): CB 41.950 41.950 42.562 -0.612 RESID 303 (D): H 8.080 8.080 8.039 0.041 RESID 304 (V): N 125.910 125.910 124.896 1.014 RESID 304 (V): HA 3.690 3.690 3.959 -0.269 RESID 304 (V): C 176.820 176.820 176.746 0.074 RESID 304 (V): CA 64.750 64.750 63.054 1.696 RESID 304 (V): CB 31.120 31.120 30.915 0.205 RESID 304 (V): H 8.760 8.760 8.641 0.119 RESID 305 (G): N 115.560 115.560 114.963 0.597 RESID 305 (G): C 174.160 174.160 174.019 0.141 RESID 305 (G): CA 45.740 45.740 45.205 0.535 RESID 305 (G): H 8.830 8.830 8.237 0.593 RESID 306 (G): N 109.040 109.040 106.545 2.495 RESID 306 (G): C 173.030 173.030 172.692 0.338 RESID 306 (G): CA 45.040 45.040 44.664 0.376 RESID 306 (G): H 7.690 7.690 7.602 0.088 RESID 307 (L): N 124.610 124.610 119.210 5.400 RESID 307 (L): HA 4.580 4.580 4.727 -0.147 RESID 307 (L): CA 53.470 53.470 53.934 -0.464 RESID 307 (L): CB 42.060 42.060 45.779 -3.719 RESID 307 (L): H 8.410 8.410 8.462 -0.052 RESID 308 (S): N 115.270 115.270 113.740 1.530 RESID 308 (S): HA 4.490 4.490 4.639 -0.149 RESID 308 (S): CA 57.250 57.250 57.616 -0.366 RESID 308 (S): CB 68.290 68.290 65.048 3.242 RESID 308 (S): H 7.080 7.080 8.079 -0.999 RESID 309 (D): N 121.280 121.280 121.299 -0.019 RESID 309 (D): HA 5.880 5.880 5.276 0.604 RESID 309 (D): CA 52.000 52.000 51.708 0.292 RESID 309 (D): CB 42.350 42.350 42.878 -0.528 RESID 309 (D): H 9.270 9.270 9.200 0.070 RESID 310 (P): HA 5.680 5.680 4.590 1.090 RESID 310 (P): C 179.050 179.050 175.822 3.228 RESID 310 (P): CA 62.970 62.970 62.471 0.499 RESID 310 (P): CB 32.940 32.940 32.355 0.585 RESID 311 (Y): N 122.860 122.860 124.710 -1.850 RESID 311 (Y): HA 4.740 4.740 4.735 0.005 RESID 311 (Y): C 170.780 170.780 173.704 -2.924 RESID 311 (Y): CA 55.640 55.640 57.687 -2.047 RESID 311 (Y): CB 41.950 41.950 40.924 1.026 RESID 311 (Y): H 9.130 9.130 8.441 0.689 RESID 312 (V): N 120.460 120.460 122.899 -2.439 RESID 312 (V): HA 4.840 4.840 4.807 0.033 RESID 312 (V): C 174.430 174.430 174.046 0.384 RESID 312 (V): CA 60.110 60.110 59.249 0.861 RESID 312 (V): CB 33.430 33.430 35.781 -2.350 RESID 312 (V): H 8.570 8.570 7.681 0.889 RESID 313 (K): N 125.500 125.500 117.406 8.094 RESID 313 (K): HA 4.840 4.840 4.573 0.267 RESID 313 (K): C 174.300 174.300 174.626 -0.326 RESID 313 (K): CA 54.680 54.680 54.443 0.237 RESID 313 (K): CB 36.140 36.140 36.025 0.115 RESID 313 (K): H 9.050 9.050 8.605 0.445 RESID 314 (I): N 123.760 123.760 121.398 2.362 RESID 314 (I): HA 4.780 4.780 4.413 0.367 RESID 314 (I): C 174.700 174.700 173.606 1.094 RESID 314 (I): CA 60.050 60.050 59.345 0.705 RESID 314 (I): CB 41.800 41.800 41.554 0.246 RESID 314 (I): H 8.770 8.770 8.597 0.173 RESID 315 (H): N 122.820 122.820 124.443 -1.623 RESID 315 (H): HA 5.340 5.340 4.913 0.427 RESID 315 (H): C 173.540 173.540 174.096 -0.556 RESID 315 (H): CA 54.590 54.590 54.971 -0.381 RESID 315 (H): CB 34.280 34.280 32.694 1.587 RESID 315 (H): H 9.070 9.070 8.840 0.230 RESID 316 (L): N 124.780 124.780 120.496 4.284 RESID 316 (L): HA 4.760 4.760 5.076 -0.316 RESID 316 (L): C 174.720 174.720 175.107 -0.387 RESID 316 (L): CA 53.480 53.480 53.604 -0.124 RESID 316 (L): CB 44.010 44.010 43.847 0.163 RESID 316 (L): H 8.350 8.350 8.417 -0.067 RESID 317 (M): N 125.550 125.550 119.716 5.834 RESID 317 (M): HA 5.360 5.360 5.145 0.215 RESID 317 (M): C 174.720 174.720 174.831 -0.111 RESID 317 (M): CA 53.490 53.490 53.426 0.064 RESID 317 (M): CB 35.800 35.800 34.497 1.303 RESID 317 (M): H 9.240 9.240 9.059 0.181 RESID 318 (Q): N 118.130 118.130 122.550 -4.420 RESID 318 (Q): HA 4.350 4.350 4.719 -0.369 RESID 318 (Q): C 175.850 175.850 175.293 0.557 RESID 318 (Q): CA 56.330 56.330 54.803 1.527 RESID 318 (Q): CB 32.240 32.240 31.430 0.810 RESID 318 (Q): H 8.510 8.510 8.946 -0.436 RESID 319 (N): N 127.590 127.590 124.892 2.698 RESID 319 (N): HA 4.250 4.250 4.380 -0.130 RESID 319 (N): C 174.650 174.650 175.282 -0.632 RESID 319 (N): CA 54.180 54.180 53.667 0.513 RESID 319 (N): CB 37.640 37.640 38.232 -0.592 RESID 319 (N): H 9.430 9.430 9.362 0.068 RESID 320 (G): N 104.030 104.030 101.320 2.710 RESID 320 (G): C 173.160 173.160 173.727 -0.567 RESID 320 (G): CA 45.480 45.480 45.538 -0.058 RESID 320 (G): H 8.950 8.950 8.644 0.306 RESID 321 (K): N 120.220 120.220 120.973 -0.753 RESID 321 (K): HA 4.400 4.400 4.648 -0.248 RESID 321 (K): C 175.370 175.370 175.879 -0.509 RESID 321 (K): CA 54.340 54.340 54.178 0.162 RESID 321 (K): CB 34.230 34.230 35.302 -1.072 RESID 321 (K): H 7.650 7.650 7.501 0.149 RESID 322 (R): N 123.540 123.540 125.442 -1.902 RESID 322 (R): HA 4.410 4.410 4.312 0.098 RESID 322 (R): C 175.650 175.650 175.026 0.624 RESID 322 (R): CA 56.620 56.620 57.464 -0.844 RESID 322 (R): CB 29.960 29.960 29.815 0.145 RESID 322 (R): H 8.700 8.700 8.870 -0.170 RESID 323 (L): N 127.220 127.220 125.898 1.322 RESID 323 (L): HA 4.350 4.350 4.477 -0.127 RESID 323 (L): C 177.380 177.380 176.389 0.991 RESID 323 (L): CA 56.230 56.230 54.901 1.329 RESID 323 (L): CB 42.950 42.950 43.745 -0.795 RESID 323 (L): H 9.270 9.270 8.325 0.945 RESID 324 (K): N 115.210 115.210 118.695 -3.485 RESID 324 (K): HA 4.670 4.670 4.664 0.006 RESID 324 (K): C 174.480 174.480 174.383 0.097 RESID 324 (K): CA 54.460 54.460 54.128 0.332 RESID 324 (K): CB 37.580 37.580 34.965 2.615 RESID 324 (K): H 7.410 7.410 7.844 -0.434 RESID 325 (K): N 122.420 122.420 118.628 3.792 RESID 325 (K): HA 5.320 5.320 4.704 0.616 RESID 325 (K): C 174.700 174.700 175.474 -0.774 RESID 325 (K): CA 54.970 54.970 55.422 -0.452 RESID 325 (K): CB 35.730 35.730 35.042 0.688 RESID 325 (K): H 8.470 8.470 8.266 0.204 RESID 326 (K): N 122.740 122.740 120.505 2.235 RESID 326 (K): HA 4.630 4.630 4.701 -0.071 RESID 326 (K): C 174.330 174.330 174.274 0.056 RESID 326 (K): CA 53.560 53.560 55.937 -2.377 RESID 326 (K): CB 37.960 37.960 37.293 0.667 RESID 326 (K): H 8.850 8.850 8.375 0.475 RESID 327 (K): N 118.070 118.070 122.393 -4.323 RESID 327 (K): HA 5.380 5.380 4.637 0.743 RESID 327 (K): C 174.810 174.810 175.303 -0.493 RESID 327 (K): CA 55.120 55.120 54.839 0.281 RESID 327 (K): CB 36.900 36.900 35.037 1.863 RESID 327 (K): H 8.310 8.310 8.378 -0.068 RESID 328 (T): N 110.590 110.590 115.634 -5.044 RESID 328 (T): HA 4.850 4.850 4.748 0.102 RESID 328 (T): C 175.550 175.550 174.587 0.963 RESID 328 (T): CA 60.950 60.950 60.297 0.653 RESID 328 (T): CB 73.290 73.290 70.439 2.851 RESID 328 (T): H 8.650 8.650 8.094 0.556 RESID 329 (T): N 109.520 109.520 124.564 -15.044 RESID 329 (T): HA 4.120 4.120 4.415 -0.295 RESID 329 (T): C 173.570 173.570 173.861 -0.291 RESID 329 (T): CA 62.710 62.710 61.635 1.075 RESID 329 (T): CB 70.920 70.920 68.278 2.642 RESID 329 (T): H 9.420 9.420 8.832 0.588 RESID 330 (I): N 119.070 119.070 122.862 -3.792 RESID 330 (I): HA 4.230 4.230 3.659 0.571 RESID 330 (I): C 177.050 177.050 175.277 1.773 RESID 330 (I): CA 61.060 61.060 60.845 0.215 RESID 330 (I): CB 40.200 40.200 38.557 1.643 RESID 330 (I): H 8.060 8.060 7.108 0.952 RESID 331 (K): N 127.440 127.440 121.029 6.411 RESID 331 (K): HA 4.620 4.620 4.507 0.113 RESID 331 (K): C 174.080 174.080 175.652 -1.572 RESID 331 (K): CA 52.170 52.170 54.513 -2.343 RESID 331 (K): CB 31.610 31.610 34.097 -2.487 RESID 331 (K): H 7.970 7.970 8.461 -0.491 RESID 332 (K): N 118.220 118.220 117.971 0.249 RESID 332 (K): HA 4.630 4.630 4.348 0.282 RESID 332 (K): C 177.270 177.270 176.872 0.398 RESID 332 (K): CA 55.310 55.310 55.772 -0.462 RESID 332 (K): CB 33.550 33.550 33.459 0.091 RESID 332 (K): H 8.000 8.000 8.087 -0.087 RESID 333 (N): N 122.920 122.920 119.227 3.693 RESID 333 (N): HA 4.250 4.250 4.452 -0.202 RESID 333 (N): C 173.470 173.470 173.829 -0.359 RESID 333 (N): CA 54.030 54.030 54.418 -0.388 RESID 333 (N): CB 37.910 37.910 37.163 0.747 RESID 333 (N): H 9.710 9.710 9.561 0.149 RESID 334 (T): N 112.090 112.090 109.602 2.488 RESID 334 (T): HA 4.600 4.600 4.588 0.012 RESID 334 (T): C 170.000 170.000 173.642 -3.642 RESID 334 (T): CA 60.580 60.580 60.285 0.296 RESID 334 (T): CB 68.600 68.600 71.519 -2.920 RESID 334 (T): H 8.630 8.630 8.039 0.591 RESID 335 (L): N 121.880 121.880 120.111 1.769 RESID 335 (L): HA 4.500 4.500 4.434 0.066 RESID 335 (L): C 173.970 173.970 175.644 -1.674 RESID 335 (L): CA 52.790 52.790 55.371 -2.581 RESID 335 (L): CB 40.560 40.560 42.523 -1.963 RESID 335 (L): H 8.530 8.530 8.310 0.220 RESID 336 (N): N 115.420 115.420 117.905 -2.485 RESID 336 (N): HA 5.500 5.500 5.512 -0.012 RESID 336 (N): CA 51.190 51.190 50.285 0.905 RESID 336 (N): CB 41.620 41.620 39.911 1.709 RESID 336 (N): H 8.540 8.540 7.997 0.543 RESID 337 (P): HA 4.170 4.170 4.399 -0.229 RESID 337 (P): C 173.480 173.480 175.224 -1.744 RESID 337 (P): CA 62.710 62.710 63.388 -0.678 RESID 337 (P): CB 32.610 32.610 30.649 1.961 RESID 338 (Y): N 120.550 120.550 126.285 -5.735 RESID 338 (Y): HA 4.470 4.470 4.865 -0.395 RESID 338 (Y): C 174.390 174.390 173.514 0.876 RESID 338 (Y): CA 57.740 57.740 56.722 1.018 RESID 338 (Y): CB 40.530 40.530 41.694 -1.163 RESID 338 (Y): H 8.060 8.060 8.028 0.032 RESID 339 (Y): N 122.140 122.140 127.084 -4.944 RESID 339 (Y): HA 4.400 4.400 3.994 0.406 RESID 339 (Y): C 175.190 175.190 173.867 1.323 RESID 339 (Y): CA 59.040 59.040 58.643 0.397 RESID 339 (Y): CB 40.290 40.290 41.723 -1.433 RESID 339 (Y): H 8.080 8.080 7.821 0.259 RESID 340 (N): N 120.260 120.260 119.654 0.606 RESID 340 (N): HA 4.080 4.080 4.605 -0.525 RESID 340 (N): C 173.510 173.510 174.021 -0.511 RESID 340 (N): CA 53.960 53.960 53.985 -0.025 RESID 340 (N): CB 37.450 37.450 37.866 -0.416 RESID 340 (N): H 8.130 8.130 7.886 0.244 RESID 341 (E): N 117.370 117.370 123.297 -5.927 RESID 341 (E): HA 4.300 4.300 4.605 -0.305 RESID 341 (E): C 173.000 173.000 174.899 -1.899 RESID 341 (E): CA 55.470 55.470 54.865 0.605 RESID 341 (E): CB 33.320 33.320 34.025 -0.705 RESID 341 (E): H 7.530 7.530 7.867 -0.337 RESID 342 (S): N 117.330 117.330 117.974 -0.644 RESID 342 (S): HA 4.740 4.740 4.771 -0.031 RESID 342 (S): C 172.930 172.930 173.651 -0.721 RESID 342 (S): CA 56.810 56.810 57.503 -0.693 RESID 342 (S): CB 64.720 64.720 63.462 1.258 RESID 342 (S): H 8.010 8.010 8.566 -0.556 RESID 343 (F): N 123.520 123.520 127.310 -3.790 RESID 343 (F): HA 4.480 4.480 4.684 -0.204 RESID 343 (F): C 173.480 173.480 175.160 -1.680 RESID 343 (F): CA 57.280 57.280 56.840 0.440 RESID 343 (F): CB 43.130 43.130 38.777 4.353 RESID 343 (F): H 8.780 8.780 8.981 -0.201 RESID 344 (S): N 116.700 116.700 120.714 -4.014 RESID 344 (S): HA 5.480 5.480 5.858 -0.378 RESID 344 (S): C 172.170 172.170 173.876 -1.706 RESID 344 (S): CA 57.210 57.210 57.507 -0.297 RESID 344 (S): CB 66.140 66.140 64.751 1.389 RESID 344 (S): H 8.430 8.430 8.728 -0.298 RESID 345 (F): N 119.990 119.990 123.098 -3.108 RESID 345 (F): HA 4.800 4.800 4.737 0.063 RESID 345 (F): C 173.440 173.440 173.376 0.064 RESID 345 (F): CA 56.080 56.080 55.953 0.127 RESID 345 (F): CB 43.520 43.520 42.581 0.939 RESID 345 (F): H 9.440 9.440 8.794 0.646 RESID 346 (E): N 124.120 124.120 129.481 -5.361 RESID 346 (E): HA 4.890 4.890 4.302 0.588 RESID 346 (E): C 175.510 175.510 175.066 0.444 RESID 346 (E): CA 55.880 55.880 55.764 0.116 RESID 346 (E): CB 29.220 29.220 28.736 0.484 RESID 346 (E): H 9.000 9.000 8.773 0.227 RESID 347 (V): N 125.140 125.140 118.871 6.269 RESID 347 (V): HA 4.390 4.390 4.454 -0.064 RESID 347 (V): CA 59.350 59.350 58.068 1.282 RESID 347 (V): CB 35.710 35.710 34.222 1.488 RESID 347 (V): H 8.470 8.470 7.630 0.840 RESID 348 (P): HA 4.550 4.550 4.862 -0.312 RESID 348 (P): C 177.330 177.330 177.986 -0.656 RESID 348 (P): CA 62.850 62.850 62.765 0.085 RESID 348 (P): CB 32.870 32.870 32.249 0.621 RESID 349 (F): N 125.590 125.590 118.705 6.885 RESID 349 (F): HA 4.610 4.610 3.871 0.739 RESID 349 (F): C 177.630 177.630 176.079 1.551 RESID 349 (F): CA 61.050 61.050 60.276 0.773 RESID 349 (F): CB 38.960 38.960 38.313 0.647 RESID 349 (F): H 9.250 9.250 8.847 0.403 RESID 350 (E): N 116.260 116.260 116.808 -0.548 RESID 350 (E): HA 3.870 3.870 3.771 0.099 RESID 350 (E): C 176.960 176.960 177.226 -0.266 RESID 350 (E): CA 58.870 58.870 57.013 1.857 RESID 350 (E): CB 28.590 28.590 28.464 0.126 RESID 350 (E): H 9.120 9.120 7.718 1.402 RESID 351 (Q): N 116.390 116.390 118.447 -2.057 RESID 351 (Q): HA 4.300 4.300 4.158 0.142 RESID 351 (Q): C 177.670 177.670 177.980 -0.310 RESID 351 (Q): CA 55.020 55.020 57.275 -2.255 RESID 351 (Q): CB 30.360 30.360 29.625 0.735 RESID 351 (Q): H 8.080 8.080 7.334 0.746 RESID 352 (I): N 120.350 120.350 121.086 -0.736 RESID 352 (I): HA 3.900 3.900 3.838 0.062 RESID 352 (I): C 174.820 174.820 175.558 -0.738 RESID 352 (I): CA 60.850 60.850 63.986 -3.136 RESID 352 (I): CB 38.610 38.610 38.088 0.522 RESID 352 (I): H 7.110 7.110 8.119 -1.009 RESID 353 (Q): N 116.230 116.230 114.573 1.657 RESID 353 (Q): HA 4.290 4.290 4.646 -0.356 RESID 353 (Q): C 176.520 176.520 175.569 0.951 RESID 353 (Q): CA 57.040 57.040 56.033 1.007 RESID 353 (Q): CB 27.700 27.700 27.674 0.026 RESID 353 (Q): H 8.110 8.110 8.484 -0.374 RESID 354 (K): N 114.900 114.900 116.871 -1.971 RESID 354 (K): HA 4.010 4.010 4.357 -0.347 RESID 354 (K): C 175.920 175.920 175.618 0.302 RESID 354 (K): CA 55.090 55.090 55.991 -0.901 RESID 354 (K): CB 33.610 33.610 33.609 0.001 RESID 354 (K): H 7.750 7.750 7.815 -0.065 RESID 355 (V): N 112.960 112.960 114.034 -1.074 RESID 355 (V): HA 4.810 4.810 4.521 0.289 RESID 355 (V): C 174.780 174.780 173.798 0.982 RESID 355 (V): CA 60.450 60.450 59.502 0.948 RESID 355 (V): CB 34.320 34.320 34.898 -0.578 RESID 355 (V): H 6.900 6.900 7.276 -0.376 RESID 356 (Q): N 118.230 118.230 119.598 -1.368 RESID 356 (Q): HA 4.370 4.370 4.798 -0.428 RESID 356 (Q): C 174.390 174.390 173.957 0.433 RESID 356 (Q): CA 54.410 54.410 55.123 -0.713 RESID 356 (Q): CB 30.820 30.820 31.950 -1.130 RESID 356 (Q): H 8.560 8.560 7.994 0.566 RESID 357 (V): N 122.080 122.080 126.938 -4.858 RESID 357 (V): HA 4.580 4.580 4.568 0.012 RESID 357 (V): C 173.860 173.860 173.560 0.300 RESID 357 (V): CA 61.190 61.190 60.796 0.394 RESID 357 (V): CB 31.950 31.950 33.951 -2.001 RESID 357 (V): H 8.300 8.300 9.088 -0.788 RESID 358 (V): N 127.800 127.800 127.739 0.061 RESID 358 (V): HA 4.270 4.270 5.172 -0.902 RESID 358 (V): C 174.840 174.840 174.179 0.661 RESID 358 (V): CA 61.240 61.240 59.203 2.037 RESID 358 (V): CB 33.020 33.020 35.579 -2.559 RESID 358 (V): H 9.010 9.010 9.130 -0.120 RESID 359 (V): N 129.800 129.800 129.308 0.492 RESID 359 (V): HA 4.490 4.490 4.190 0.300 RESID 359 (V): C 173.580 173.580 175.351 -1.771 RESID 359 (V): CA 61.480 61.480 61.266 0.214 RESID 359 (V): CB 33.530 33.530 31.182 2.348 RESID 359 (V): H 9.120 9.120 8.951 0.169 RESID 360 (T): N 122.290 122.290 122.535 -0.245 RESID 360 (T): HA 4.770 4.770 4.529 0.241 RESID 360 (T): C 173.010 173.010 174.224 -1.214 RESID 360 (T): CA 61.360 61.360 61.468 -0.108 RESID 360 (T): CB 70.860 70.860 68.457 2.402 RESID 360 (T): H 8.750 8.750 9.016 -0.266 RESID 361 (V): N 125.180 125.180 128.209 -3.029 RESID 361 (V): HA 4.670 4.670 4.316 0.354 RESID 361 (V): C 174.220 174.220 174.349 -0.129 RESID 361 (V): CA 61.000 61.000 62.551 -1.551 RESID 361 (V): CB 31.960 31.960 32.519 -0.559 RESID 361 (V): H 8.580 8.580 8.255 0.325 RESID 362 (L): N 127.950 127.950 126.890 1.060 RESID 362 (L): HA 4.750 4.750 4.638 0.112 RESID 362 (L): C 173.470 173.470 174.428 -0.958 RESID 362 (L): CA 55.470 55.470 53.964 1.506 RESID 362 (L): CB 44.440 44.440 46.828 -2.388 RESID 362 (L): H 8.860 8.860 7.958 0.902 RESID 363 (D): N 116.580 116.580 117.901 -1.321 RESID 363 (D): HA 4.810 4.810 5.219 -0.409 RESID 363 (D): C 175.870 175.870 174.503 1.367 RESID 363 (D): CA 52.020 52.020 52.505 -0.485 RESID 363 (D): CB 44.160 44.160 44.546 -0.386 RESID 363 (D): H 8.380 8.380 8.146 0.234 RESID 364 (Y): N 127.590 127.590 120.836 6.754 RESID 364 (Y): HA 4.310 4.310 4.710 -0.400 RESID 364 (Y): C 175.260 175.260 174.874 0.386 RESID 364 (Y): CA 59.750 59.750 55.033 4.717 RESID 364 (Y): CB 39.300 39.300 38.207 1.093 RESID 364 (Y): H 9.380 9.380 8.717 0.663 RESID 365 (D): N 131.500 131.500 122.996 8.504 RESID 365 (D): HA 4.590 4.590 4.342 0.248 RESID 365 (D): C 172.480 172.480 175.710 -3.230 RESID 365 (D): CA 52.630 52.630 55.977 -3.347 RESID 365 (D): CB 41.910 41.910 41.003 0.907 RESID 365 (D): H 7.800 7.800 8.179 -0.379 RESID 366 (K): N 120.720 120.720 124.004 -3.284 RESID 366 (K): HA 3.840 3.840 3.993 -0.153 RESID 366 (K): C 176.440 176.440 175.857 0.583 RESID 366 (K): CA 58.400 58.400 57.192 1.208 RESID 366 (K): CB 33.030 33.030 30.783 2.247 RESID 366 (K): H 8.030 8.030 8.840 -0.810 RESID 367 (I): N 117.460 117.460 114.841 2.619 RESID 367 (I): HA 4.080 4.080 3.825 0.255 RESID 367 (I): C 176.200 176.200 175.602 0.598 RESID 367 (I): CA 60.910 60.910 62.121 -1.211 RESID 367 (I): CB 38.440 38.440 36.475 1.965 RESID 367 (I): H 7.790 7.790 8.590 -0.800 RESID 368 (G): N 113.730 113.730 111.100 2.630 RESID 368 (G): C 173.460 173.460 172.816 0.644 RESID 368 (G): CA 44.190 44.190 45.387 -1.197 RESID 368 (G): H 8.160 8.160 7.907 0.253 RESID 369 (K): N 119.980 119.980 121.681 -1.701 RESID 369 (K): HA 4.260 4.260 4.672 -0.412 RESID 369 (K): C 175.270 175.270 174.720 0.550 RESID 369 (K): CA 56.030 56.030 55.594 0.436 RESID 369 (K): CB 33.090 33.090 33.849 -0.759 RESID 369 (K): H 8.020 8.020 8.312 -0.292 RESID 370 (N): N 124.530 124.530 124.113 0.417 RESID 370 (N): HA 5.040 5.040 4.951 0.089 RESID 370 (N): CA 52.230 52.230 51.884 0.346 RESID 370 (N): CB 38.490 38.490 41.335 -2.845 RESID 370 (N): H 8.730 8.730 8.541 0.189 RESID 371 (D): N 123.520 123.520 118.703 4.817 RESID 371 (D): HA 4.590 4.590 4.658 -0.068 RESID 371 (D): CA 53.980 53.980 53.663 0.317 RESID 371 (D): CB 42.940 42.940 42.508 0.432 RESID 371 (D): H 8.550 8.550 8.331 0.219 RESID 372 (A): N 124.120 124.120 122.111 2.009 RESID 372 (A): HA 4.210 4.210 4.193 0.017 RESID 372 (A): C 177.140 177.140 176.213 0.927 RESID 372 (A): CA 52.910 52.910 53.142 -0.231 RESID 372 (A): CB 17.740 17.740 17.119 0.621 RESID 372 (A): H 8.870 8.870 8.534 0.336 RESID 373 (I): N 123.110 123.110 117.334 5.776 RESID 373 (I): HA 3.850 3.850 4.375 -0.525 RESID 373 (I): C 176.450 176.450 176.427 0.023 RESID 373 (I): CA 64.670 64.670 60.376 4.294 RESID 373 (I): CB 38.900 38.900 39.704 -0.804 RESID 373 (I): H 9.490 9.490 7.887 1.603 RESID 374 (G): N 99.210 99.210 107.512 -8.302 RESID 374 (G): C 170.160 170.160 171.658 -1.498 RESID 374 (G): CA 46.130 46.130 45.155 0.975 RESID 374 (G): H 7.310 7.310 7.869 -0.559 RESID 375 (K): N 119.580 119.580 121.148 -1.568 RESID 375 (K): HA 5.520 5.520 5.377 0.143 RESID 375 (K): C 173.600 173.600 174.630 -1.030 RESID 375 (K): CA 55.130 55.130 55.360 -0.230 RESID 375 (K): CB 39.040 39.040 36.719 2.321 RESID 375 (K): H 9.600 9.600 8.376 1.224 RESID 376 (V): N 116.620 116.620 122.558 -5.938 RESID 376 (V): HA 4.670 4.670 3.831 0.839 RESID 376 (V): C 172.040 172.040 172.942 -0.902 RESID 376 (V): CA 60.670 60.670 59.447 1.223 RESID 376 (V): CB 35.220 35.220 35.452 -0.232 RESID 376 (V): H 8.910 8.910 7.766 1.144 RESID 377 (F): N 120.920 120.920 124.441 -3.521 RESID 377 (F): HA 5.690 5.690 5.308 0.382 RESID 377 (F): CA 55.460 55.460 55.081 0.379 RESID 377 (F): CB 44.420 44.420 40.214 4.206 RESID 377 (F): H 8.560 8.560 7.775 0.785 RESID 378 (V): N 108.500 108.500 116.573 -8.073 RESID 378 (V): HA 4.150 4.150 4.603 -0.453 RESID 378 (V): CA 58.140 58.140 59.808 -1.668 RESID 378 (V): CB 33.750 33.750 33.935 -0.185 RESID 378 (V): H 8.320 8.320 8.848 -0.528 RESID 379 (G): CA 41.340 41.340 44.641 -3.301 RESID 380 (Y): HA 4.010 4.010 4.100 -0.090 RESID 380 (Y): CA 59.880 59.880 60.691 -0.811 RESID 380 (Y): CB 37.860 37.860 39.032 -1.172 RESID 381 (N): HA 4.250 4.250 4.203 0.047 RESID 381 (N): CA 54.170 54.170 52.523 1.647 RESID 381 (N): CB 37.810 37.810 36.116 1.694 RESID 382 (S): HA 4.140 4.140 4.579 -0.439 RESID 382 (S): C 172.760 172.760 174.449 -1.689 RESID 382 (S): CA 58.610 58.610 56.908 1.702 RESID 382 (S): CB 64.620 64.620 64.953 -0.333 RESID 383 (T): N 106.230 106.230 118.040 -11.810 RESID 383 (T): HA 4.730 4.730 4.418 0.312 RESID 383 (T): C 176.030 176.030 176.095 -0.065 RESID 383 (T): CA 60.120 60.120 62.503 -2.383 RESID 383 (T): CB 72.950 72.950 69.656 3.294 RESID 383 (T): H 7.710 7.710 8.336 -0.626 RESID 384 (G): N 108.400 108.400 109.646 -1.246 RESID 384 (G): C 175.920 175.920 176.486 -0.566 RESID 384 (G): CA 47.150 47.150 47.444 -0.294 RESID 384 (G): H 8.840 8.840 8.622 0.218 RESID 385 (A): N 129.610 129.610 124.240 5.370 RESID 385 (A): HA 4.110 4.110 4.116 -0.006 RESID 385 (A): C 179.670 179.670 180.198 -0.528 RESID 385 (A): CA 54.310 54.310 54.980 -0.670 RESID 385 (A): CB 18.100 18.100 18.566 -0.466 RESID 385 (A): H 9.310 9.310 8.259 1.051 RESID 386 (E): N 121.720 121.720 119.096 2.624 RESID 386 (E): HA 4.110 4.110 4.180 -0.070 RESID 386 (E): C 175.960 175.960 179.126 -3.166 RESID 386 (E): CA 62.450 62.450 59.556 2.894 RESID 386 (E): CB 29.830 29.830 29.182 0.648 RESID 386 (E): H 8.140 8.140 8.108 0.032 RESID 387 (L): N 122.820 122.820 122.146 0.674 RESID 387 (L): HA 4.140 4.140 4.225 -0.085 RESID 387 (L): C 179.580 179.580 178.657 0.923 RESID 387 (L): CA 56.900 56.900 57.971 -1.071 RESID 387 (L): CB 40.270 40.270 41.779 -1.509 RESID 387 (L): H 6.570 6.570 8.476 -1.906 RESID 388 (R): N 119.950 119.950 119.021 0.929 RESID 388 (R): HA 4.090 4.090 3.950 0.140 RESID 388 (R): C 177.240 177.240 178.428 -1.188 RESID 388 (R): CA 59.220 59.220 60.025 -0.805 RESID 388 (R): CB 29.990 29.990 30.086 -0.096 RESID 388 (R): H 8.120 8.120 8.464 -0.344 RESID 389 (H): N 118.040 118.040 119.495 -1.455 RESID 389 (H): HA 4.560 4.560 4.807 -0.247 RESID 389 (H): CA 57.520 57.520 58.056 -0.536 RESID 389 (H): CB 32.980 32.980 29.695 3.285 RESID 389 (H): H 7.510 7.510 7.823 -0.313 RESID 390 (W): N 118.700 118.700 121.190 -2.490 RESID 390 (W): HA 4.010 4.010 4.285 -0.275 RESID 390 (W): C 176.900 176.900 178.044 -1.144 RESID 390 (W): CA 60.240 60.240 61.113 -0.873 RESID 390 (W): CB 30.800 30.800 29.771 1.029 RESID 390 (W): H 7.650 7.650 8.577 -0.927 RESID 391 (S): N 113.110 113.110 113.503 -0.393 RESID 391 (S): HA 4.010 4.010 4.473 -0.463 RESID 391 (S): C 177.460 177.460 175.692 1.768 RESID 391 (S): CA 61.970 61.970 60.812 1.158 RESID 391 (S): CB 62.490 62.490 62.937 -0.447 RESID 391 (S): H 9.060 9.060 8.367 0.693 RESID 392 (D): N 123.980 123.980 120.148 3.832 RESID 392 (D): HA 4.380 4.380 4.658 -0.278 RESID 392 (D): C 178.830 178.830 176.683 2.147 RESID 392 (D): CA 57.570 57.570 55.447 2.123 RESID 392 (D): CB 40.040 40.040 41.858 -1.818 RESID 392 (D): H 8.870 8.870 8.136 0.734 RESID 393 (M): N 121.910 121.910 118.114 3.796 RESID 393 (M): HA 3.970 3.970 4.579 -0.609 RESID 393 (M): C 179.000 179.000 176.425 2.575 RESID 393 (M): CA 59.350 59.350 55.852 3.498 RESID 393 (M): CB 32.590 32.590 34.861 -2.271 RESID 393 (M): H 7.960 7.960 7.690 0.270 RESID 394 (L): N 118.500 118.500 116.956 1.544 RESID 394 (L): HA 3.890 3.890 4.756 -0.866 RESID 394 (L): C 178.170 178.170 176.759 1.411 RESID 394 (L): CA 56.880 56.880 54.573 2.307 RESID 394 (L): CB 41.730 41.730 40.964 0.766 RESID 394 (L): H 7.610 7.610 7.428 0.182 RESID 395 (A): N 118.600 118.600 119.469 -0.869 RESID 395 (A): HA 4.220 4.220 4.042 0.178 RESID 395 (A): C 176.770 176.770 176.839 -0.069 RESID 395 (A): CA 52.850 52.850 53.160 -0.310 RESID 395 (A): CB 19.460 19.460 19.383 0.077 RESID 395 (A): H 7.850 7.850 7.974 -0.124 RESID 396 (N): N 115.840 115.840 114.055 1.785 RESID 396 (N): HA 5.100 5.100 5.045 0.055 RESID 396 (N): CA 51.110 51.110 53.811 -2.701 RESID 396 (N): CB 40.740 40.740 38.466 2.274 RESID 396 (N): H 7.150 7.150 7.806 -0.656 RESID 397 (P): HA 4.750 4.750 4.517 0.233 RESID 397 (P): C 177.390 177.390 177.281 0.109 RESID 397 (P): CA 63.910 63.910 63.210 0.700 RESID 397 (P): CB 32.250 32.250 32.210 0.040 RESID 398 (R): N 111.560 111.560 119.170 -7.610 RESID 398 (R): HA 3.530 3.530 4.801 -1.271 RESID 398 (R): C 174.880 174.880 175.560 -0.680 RESID 398 (R): CA 58.750 58.750 54.683 4.067 RESID 398 (R): CB 29.040 29.040 30.112 -1.072 RESID 398 (R): H 8.300 8.300 8.524 -0.224 RESID 399 (R): N 120.840 120.840 121.259 -0.419 RESID 399 (R): HA 4.800 4.800 4.581 0.219 RESID 399 (R): CA 53.050 53.050 52.485 0.565 RESID 399 (R): CB 31.420 31.420 29.405 2.014 RESID 399 (R): H 7.980 7.980 8.177 -0.197 RESID 400 (P): HA 4.810 4.810 4.568 0.242 RESID 400 (P): C 176.610 176.610 175.376 1.234 RESID 400 (P): CA 61.490 61.490 62.371 -0.881 RESID 400 (P): CB 43.560 43.560 31.012 12.548 RESID 401 (I): N 123.900 123.900 124.349 -0.449 RESID 401 (I): HA 4.530 4.530 4.189 0.341 RESID 401 (I): C 176.480 176.480 175.530 0.950 RESID 401 (I): CA 58.360 58.360 59.700 -1.340 RESID 401 (I): CB 39.250 39.250 36.613 2.637 RESID 401 (I): H 9.000 9.000 8.084 0.916 RESID 402 (A): N 137.830 137.830 132.035 5.795 RESID 402 (A): HA 4.920 4.920 4.823 0.097 RESID 402 (A): C 175.260 175.260 176.813 -1.553 RESID 402 (A): CA 51.090 51.090 51.660 -0.570 RESID 402 (A): CB 20.360 20.360 20.025 0.335 RESID 402 (A): H 9.560 9.560 8.619 0.941 RESID 403 (Q): N 119.730 119.730 123.877 -4.147 RESID 403 (Q): HA 4.020 4.020 4.777 -0.757 RESID 403 (Q): C 173.700 173.700 174.255 -0.555 RESID 403 (Q): CA 55.050 55.050 54.237 0.813 RESID 403 (Q): CB 32.660 32.660 31.881 0.779 RESID 403 (Q): H 7.620 7.620 8.672 -1.052 RESID 404 (W): N 123.420 123.420 120.616 2.804 RESID 404 (W): HA 4.510 4.510 5.291 -0.781 RESID 404 (W): C 176.280 176.280 175.096 1.184 RESID 404 (W): CA 57.880 57.880 55.379 2.501 RESID 404 (W): CB 30.110 30.110 32.038 -1.929 RESID 404 (W): H 8.310 8.310 8.583 -0.273 RESID 405 (H): N 117.210 117.210 121.246 -4.036 RESID 405 (H): HA 4.810 4.810 4.405 0.405 RESID 405 (H): C 173.490 173.490 173.624 -0.134 RESID 405 (H): CA 55.160 55.160 55.555 -0.395 RESID 405 (H): CB 33.410 33.410 33.915 -0.505 RESID 405 (H): H 9.470 9.470 8.410 1.060 RESID 406 (T): N 122.780 122.780 115.905 6.875 RESID 406 (T): HA 4.840 4.840 4.583 0.257 RESID 406 (T): C 174.350 174.350 174.036 0.314 RESID 406 (T): CA 62.650 62.650 62.381 0.269 RESID 406 (T): CB 70.330 70.330 69.531 0.799 RESID 406 (T): H 9.430 9.430 7.885 1.545 RESID 407 (L): N 124.890 124.890 121.979 2.911 RESID 407 (L): HA 3.910 3.910 4.465 -0.555 RESID 407 (L): C 175.480 175.480 176.947 -1.467 RESID 407 (L): CA 55.950 55.950 53.786 2.164 RESID 407 (L): CB 43.050 43.050 44.931 -1.881 RESID 407 (L): H 8.730 8.730 7.804 0.926 RESID 408 (Q): N 119.630 119.630 120.871 -1.241 RESID 408 (Q): HA 4.680 4.680 4.617 0.063 RESID 408 (Q): C 175.100 175.100 175.254 -0.154 RESID 408 (Q): CA 53.830 53.830 54.477 -0.647 RESID 408 (Q): CB 32.150 32.150 30.047 2.103 RESID 408 (Q): H 8.470 8.470 8.600 -0.130 RESID 409 (V): N 119.820 119.820 113.076 6.744 RESID 409 (V): HA 3.850 3.850 4.572 -0.722 RESID 409 (V): C 178.020 178.020 176.752 1.268 RESID 409 (V): CA 63.130 63.130 59.320 3.810 RESID 409 (V): CB 32.500 32.500 34.579 -2.079 RESID 409 (V): H 8.410 8.410 8.086 0.324 RESID 410 (E): N 127.170 127.170 120.685 6.485 RESID 410 (E): HA 3.490 3.490 4.067 -0.577 RESID 410 (E): C 176.850 176.850 178.946 -2.096 RESID 410 (E): CA 60.610 60.610 59.698 0.912 RESID 410 (E): CB 29.530 29.530 29.072 0.459 RESID 410 (E): H 8.940 8.940 9.045 -0.105 RESID 411 (E): N 115.780 115.780 118.225 -2.445 RESID 411 (E): HA 3.950 3.950 4.086 -0.136 RESID 411 (E): C 179.050 179.050 179.094 -0.044 RESID 411 (E): CA 59.920 59.920 59.455 0.465 RESID 411 (E): CB 28.940 28.940 29.069 -0.129 RESID 411 (E): H 9.070 9.070 8.886 0.184 RESID 412 (E): N 118.520 118.520 118.241 0.279 RESID 412 (E): HA 4.050 4.050 4.211 -0.161 RESID 412 (E): C 178.870 178.870 178.863 0.007 RESID 412 (E): CA 58.590 58.590 58.684 -0.094 RESID 412 (E): CB 29.190 29.190 29.684 -0.494 RESID 412 (E): H 7.080 7.080 7.511 -0.431 RESID 413 (V): N 121.110 121.110 120.519 0.591 RESID 413 (V): HA 3.680 3.680 4.033 -0.353 RESID 413 (V): C 177.970 177.970 176.940 1.030 RESID 413 (V): CA 66.140 66.140 64.178 1.962 RESID 413 (V): CB 31.620 31.620 32.185 -0.565 RESID 413 (V): H 7.550 7.550 7.905 -0.355 RESID 414 (D): N 120.040 120.040 121.029 -0.989 RESID 414 (D): HA 4.020 4.020 4.343 -0.323 RESID 414 (D): C 178.910 178.910 176.795 2.115 RESID 414 (D): CA 57.620 57.620 57.599 0.021 RESID 414 (D): CB 38.690 38.690 40.809 -2.119 RESID 414 (D): H 8.660 8.660 8.202 0.458 RESID 415 (A): N 121.010 121.010 116.745 4.265 RESID 415 (A): HA 4.020 4.020 4.361 -0.341 RESID 415 (A): C 179.930 179.930 176.887 3.043 RESID 415 (A): CA 54.820 54.820 52.193 2.627 RESID 415 (A): CB 17.910 17.910 18.824 -0.914 RESID 415 (A): H 7.270 7.270 7.642 -0.372 RESID 416 (M): N 116.980 116.980 116.306 0.674 RESID 416 (M): HA 4.150 4.150 4.403 -0.253 RESID 416 (M): C 177.990 177.990 176.903 1.087 RESID 416 (M): CA 57.600 57.600 55.223 2.377 RESID 416 (M): CB 33.140 33.140 34.553 -1.413 RESID 416 (M): H 7.410 7.410 7.737 -0.327 RESID 417 (L): N 118.550 118.550 117.390 1.160 RESID 417 (L): HA 3.540 3.540 4.470 -0.930 RESID 417 (L): C 176.810 176.810 176.161 0.649 RESID 417 (L): CA 55.670 55.670 55.311 0.359 RESID 417 (L): CB 42.650 42.650 41.322 1.328 RESID 417 (L): H 7.560 7.560 7.609 -0.049 RESID 418 (A): N 119.940 119.940 122.123 -2.183 RESID 418 (A): HA 4.010 4.010 4.491 -0.481 RESID 418 (A): C 177.010 177.010 176.272 0.738 RESID 418 (A): CA 52.310 52.310 50.884 1.426 RESID 418 (A): CB 18.700 18.700 20.034 -1.334 RESID 418 (A): H 7.080 7.080 7.425 -0.345 RESID 419 (V): N 118.810 118.810 121.871 -3.061 RESID 419 (V): HA 3.840 3.840 3.651 0.189 RESID 419 (V): C 175.760 175.760 175.002 0.758 RESID 419 (V): CA 62.930 62.930 63.455 -0.525 RESID 419 (V): CB 32.450 32.450 31.830 0.620 RESID 419 (V): H 7.560 7.560 8.573 -1.013 RESID 420 (K): N 126.620 126.620 123.394 3.226 RESID 420 (K): HA 4.260 4.260 4.423 -0.163 RESID 420 (K): C 175.210 175.210 174.846 0.364 RESID 420 (K): CA 56.050 56.050 56.295 -0.245 RESID 420 (K): CB 33.050 33.050 34.054 -1.004 RESID 420 (K): H 8.290 8.290 8.141 0.149 N HA C CA CB H RESID 273 (L): 8.668 -0.432 -1.177 0.849 -0.757 0.253 RESID 274 (G): -1.545 ----- -0.568 -0.122 ----- -0.442 RESID 275 (D): -7.177 0.446 1.290 -1.098 2.558 0.197 RESID 276 (I): -3.563 0.790 -0.312 -1.312 0.756 1.558 RESID 277 (C): 1.427 -0.728 0.360 -0.099 -2.126 -0.050 RESID 278 (F): -4.131 0.211 -1.183 0.105 2.611 0.189 RESID 279 (S): -1.638 0.786 -0.922 -2.725 2.314 0.770 RESID 280 (L): -4.874 0.578 -1.103 -1.283 5.374 0.426 RESID 281 (R): 1.881 -0.045 0.069 -0.170 1.242 0.371 RESID 282 (Y): 6.303 0.608 0.386 0.694 -3.126 0.480 RESID 283 (V): 2.237 -0.125 ----- -0.311 0.067 -0.105 RESID 284 (P): ----- -0.376 0.810 1.638 0.727 ----- RESID 285 (T): -3.703 -0.280 -0.159 0.363 -0.765 -0.358 RESID 286 (A): -1.786 -0.153 -0.657 -0.459 -0.415 -0.780 RESID 287 (G): -0.145 ----- 0.662 1.513 ----- -0.623 RESID 288 (K): -0.684 -0.172 -0.675 0.779 -0.285 -0.578 RESID 289 (L): 8.488 0.942 -0.847 -1.535 1.812 0.181 RESID 290 (T): 2.033 0.464 -0.242 0.372 2.205 1.502 RESID 291 (V): 1.525 0.707 -0.759 -2.233 2.962 0.726 RESID 292 (V): -0.399 -0.455 2.130 0.478 -0.100 0.186 RESID 293 (I): -2.404 -0.492 -0.668 -3.070 -3.492 0.608 RESID 294 (L): 1.128 -0.322 -1.250 1.268 -1.443 -0.381 RESID 295 (E): -0.951 -0.120 -2.415 0.297 -0.237 -0.218 RESID 296 (A): 2.075 0.831 -0.959 -1.108 0.290 0.682 RESID 297 (K): -2.707 0.515 -1.816 -0.294 5.722 0.404 RESID 298 (N): -1.168 -0.528 -1.147 -0.618 -2.007 0.613 RESID 299 (L): -6.549 0.034 -1.358 0.584 0.159 0.856 RESID 300 (K): -1.849 -0.612 0.266 2.585 -1.161 -1.337 RESID 301 (K): 0.641 -0.435 -1.136 -0.694 1.232 -0.598 RESID 302 (M): 2.115 0.094 1.112 -0.795 -0.358 -0.703 RESID 303 (D): 2.148 0.311 ----- -0.908 -0.612 0.041 RESID 304 (V): 1.014 -0.269 0.074 1.696 0.205 0.119 RESID 305 (G): 0.597 ----- 0.141 0.535 ----- 0.593 RESID 306 (G): 2.495 ----- 0.338 0.376 ----- 0.088 RESID 307 (L): 5.400 -0.147 ----- -0.464 -3.719 -0.052 RESID 308 (S): 1.530 -0.149 ----- -0.366 3.242 -0.999 RESID 309 (D): -0.019 0.604 ----- 0.292 -0.528 0.070 RESID 310 (P): ----- 1.090 3.228 0.499 0.585 ----- RESID 311 (Y): -1.850 0.005 -2.924 -2.047 1.026 0.689 RESID 312 (V): -2.439 0.033 0.384 0.861 -2.350 0.889 RESID 313 (K): 8.094 0.267 -0.326 0.237 0.115 0.445 RESID 314 (I): 2.362 0.367 1.094 0.705 0.246 0.173 RESID 315 (H): -1.623 0.427 -0.556 -0.381 1.587 0.230 RESID 316 (L): 4.284 -0.316 -0.387 -0.124 0.163 -0.067 RESID 317 (M): 5.834 0.215 -0.111 0.064 1.303 0.181 RESID 318 (Q): -4.420 -0.369 0.557 1.527 0.810 -0.436 RESID 319 (N): 2.698 -0.130 -0.632 0.513 -0.592 0.068 RESID 320 (G): 2.710 ----- -0.567 -0.058 ----- 0.306 RESID 321 (K): -0.753 -0.248 -0.509 0.162 -1.072 0.149 RESID 322 (R): -1.902 0.098 0.624 -0.844 0.145 -0.170 RESID 323 (L): 1.322 -0.127 0.991 1.329 -0.795 0.945 RESID 324 (K): -3.485 0.006 0.097 0.332 2.615 -0.434 RESID 325 (K): 3.792 0.616 -0.774 -0.452 0.688 0.204 RESID 326 (K): 2.235 -0.071 0.056 -2.377 0.667 0.475 RESID 327 (K): -4.323 0.743 -0.493 0.281 1.863 -0.068 RESID 328 (T): -5.044 0.102 0.963 0.653 2.851 0.556 RESID 329 (T): -15.044 -0.295 -0.291 1.075 2.642 0.588 RESID 330 (I): -3.792 0.571 1.773 0.215 1.643 0.952 RESID 331 (K): 6.411 0.113 -1.572 -2.343 -2.487 -0.491 RESID 332 (K): 0.249 0.282 0.398 -0.462 0.091 -0.087 RESID 333 (N): 3.693 -0.202 -0.359 -0.388 0.747 0.149 RESID 334 (T): 2.488 0.012 -3.642 0.296 -2.920 0.591 RESID 335 (L): 1.769 0.066 -1.674 -2.581 -1.963 0.220 RESID 336 (N): -2.485 -0.012 ----- 0.905 1.709 0.543 RESID 337 (P): ----- -0.229 -1.744 -0.678 1.961 ----- RESID 338 (Y): -5.735 -0.395 0.876 1.018 -1.163 0.032 RESID 339 (Y): -4.944 0.406 1.323 0.397 -1.433 0.259 RESID 340 (N): 0.606 -0.525 -0.511 -0.025 -0.416 0.244 RESID 341 (E): -5.927 -0.305 -1.899 0.605 -0.705 -0.337 RESID 342 (S): -0.644 -0.031 -0.721 -0.693 1.258 -0.556 RESID 343 (F): -3.790 -0.204 -1.680 0.440 4.353 -0.201 RESID 344 (S): -4.014 -0.378 -1.706 -0.297 1.389 -0.298 RESID 345 (F): -3.108 0.063 0.064 0.127 0.939 0.646 RESID 346 (E): -5.361 0.588 0.444 0.116 0.484 0.227 RESID 347 (V): 6.269 -0.064 ----- 1.282 1.488 0.840 RESID 348 (P): ----- -0.312 -0.656 0.085 0.621 ----- RESID 349 (F): 6.885 0.739 1.551 0.773 0.647 0.403 RESID 350 (E): -0.548 0.099 -0.266 1.857 0.126 1.402 RESID 351 (Q): -2.057 0.142 -0.310 -2.255 0.735 0.746 RESID 352 (I): -0.736 0.062 -0.738 -3.136 0.522 -1.009 RESID 353 (Q): 1.657 -0.356 0.951 1.007 0.026 -0.374 RESID 354 (K): -1.971 -0.347 0.302 -0.901 0.001 -0.065 RESID 355 (V): -1.074 0.289 0.982 0.948 -0.578 -0.376 RESID 356 (Q): -1.368 -0.428 0.433 -0.713 -1.130 0.566 RESID 357 (V): -4.858 0.012 0.300 0.394 -2.001 -0.788 RESID 358 (V): 0.061 -0.902 0.661 2.037 -2.559 -0.120 RESID 359 (V): 0.492 0.300 -1.771 0.214 2.348 0.169 RESID 360 (T): -0.245 0.241 -1.214 -0.108 2.402 -0.266 RESID 361 (V): -3.029 0.354 -0.129 -1.551 -0.559 0.325 RESID 362 (L): 1.060 0.112 -0.958 1.506 -2.388 0.902 RESID 363 (D): -1.321 -0.409 1.367 -0.485 -0.386 0.234 RESID 364 (Y): 6.754 -0.400 0.386 4.717 1.093 0.663 RESID 365 (D): 8.504 0.248 -3.230 -3.347 0.907 -0.379 RESID 366 (K): -3.284 -0.153 0.583 1.208 2.247 -0.810 RESID 367 (I): 2.619 0.255 0.598 -1.211 1.965 -0.800 RESID 368 (G): 2.630 ----- 0.644 -1.197 ----- 0.253 RESID 369 (K): -1.701 -0.412 0.550 0.436 -0.759 -0.292 RESID 370 (N): 0.417 0.089 ----- 0.346 -2.845 0.189 RESID 371 (D): 4.817 -0.068 ----- 0.317 0.432 0.219 RESID 372 (A): 2.009 0.017 0.927 -0.231 0.621 0.336 RESID 373 (I): 5.776 -0.525 0.023 4.294 -0.804 1.603 RESID 374 (G): -8.302 ----- -1.498 0.975 ----- -0.559 RESID 375 (K): -1.568 0.143 -1.030 -0.230 2.321 1.224 RESID 376 (V): -5.938 0.839 -0.902 1.223 -0.232 1.144 RESID 377 (F): -3.521 0.382 ----- 0.379 4.206 0.785 RESID 378 (V): -8.073 -0.453 ----- -1.668 -0.185 -0.528 RESID 379 (G): ----- ----- ----- -3.301 ----- ----- RESID 380 (Y): ----- -0.090 ----- -0.811 -1.172 ----- RESID 381 (N): ----- 0.047 ----- 1.647 1.694 ----- RESID 382 (S): ----- -0.439 -1.689 1.702 -0.333 ----- RESID 383 (T): -11.810 0.312 -0.065 -2.383 3.294 -0.626 RESID 384 (G): -1.246 ----- -0.566 -0.294 ----- 0.218 RESID 385 (A): 5.370 -0.006 -0.528 -0.670 -0.466 1.051 RESID 386 (E): 2.624 -0.070 -3.166 2.894 0.648 0.032 RESID 387 (L): 0.674 -0.085 0.923 -1.071 -1.509 -1.906 RESID 388 (R): 0.929 0.140 -1.188 -0.805 -0.096 -0.344 RESID 389 (H): -1.455 -0.247 ----- -0.536 3.285 -0.313 RESID 390 (W): -2.490 -0.275 -1.144 -0.873 1.029 -0.927 RESID 391 (S): -0.393 -0.463 1.768 1.158 -0.447 0.693 RESID 392 (D): 3.832 -0.278 2.147 2.123 -1.818 0.734 RESID 393 (M): 3.796 -0.609 2.575 3.498 -2.271 0.270 RESID 394 (L): 1.544 -0.866 1.411 2.307 0.766 0.182 RESID 395 (A): -0.869 0.178 -0.069 -0.310 0.077 -0.124 RESID 396 (N): 1.785 0.055 ----- -2.701 2.274 -0.656 RESID 397 (P): ----- 0.233 0.109 0.700 0.040 ----- RESID 398 (R): -7.610 -1.271 -0.680 4.067 -1.072 -0.224 RESID 399 (R): -0.419 0.219 ----- 0.565 2.014 -0.197 RESID 400 (P): ----- 0.242 1.234 -0.881 12.548 ----- RESID 401 (I): -0.449 0.341 0.950 -1.340 2.637 0.916 RESID 402 (A): 5.795 0.097 -1.553 -0.570 0.335 0.941 RESID 403 (Q): -4.147 -0.757 -0.555 0.813 0.779 -1.052 RESID 404 (W): 2.804 -0.781 1.184 2.501 -1.929 -0.273 RESID 405 (H): -4.036 0.405 -0.134 -0.395 -0.505 1.060 RESID 406 (T): 6.875 0.257 0.314 0.269 0.799 1.545 RESID 407 (L): 2.911 -0.555 -1.467 2.164 -1.881 0.926 RESID 408 (Q): -1.241 0.063 -0.154 -0.647 2.103 -0.130 RESID 409 (V): 6.744 -0.722 1.268 3.810 -2.079 0.324 RESID 410 (E): 6.485 -0.577 -2.096 0.912 0.459 -0.105 RESID 411 (E): -2.445 -0.136 -0.044 0.465 -0.129 0.184 RESID 412 (E): 0.279 -0.161 0.007 -0.094 -0.494 -0.431 RESID 413 (V): 0.591 -0.353 1.030 1.962 -0.565 -0.355 RESID 414 (D): -0.989 -0.323 2.115 0.021 -2.119 0.458 RESID 415 (A): 4.265 -0.341 3.043 2.627 -0.914 -0.372 RESID 416 (M): 0.674 -0.253 1.087 2.377 -1.413 -0.327 RESID 417 (L): 1.160 -0.930 0.649 0.359 1.328 -0.049 RESID 418 (A): -2.183 -0.481 0.738 1.426 -1.334 -0.345 RESID 419 (V): -3.061 0.189 0.758 -0.525 0.620 -1.013 RESID 420 (K): 3.226 -0.163 0.364 -0.245 -1.004 0.149 DATA CS_STAT_INFO N RMS: 4.026 ppm Count: 139 Average Difference: 0.049 +/- 4.040 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 158 Average Difference: 0.031 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 132 Average Difference: 0.111 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 149 Average Difference: -0.142 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 2.037 ppm Count: 140 Average Difference: -0.358 +/- 2.013 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 139 Average Difference: -0.112 +/- 0.618 ppm