For BMRB entry 19778: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 113.870 4.464 RESID 219 (T): HA 5.384 5.384 4.695 0.689 RESID 219 (T): CA 58.269 58.269 61.592 -3.323 RESID 219 (T): CB 68.806 68.806 70.537 -1.730 RESID 219 (T): H 8.421 8.421 7.892 0.529 RESID 220 (W): N 127.382 127.382 122.830 4.552 RESID 220 (W): HA 3.996 3.996 5.011 -1.015 RESID 220 (W): CA 55.000 55.000 56.320 -1.320 RESID 220 (W): H 9.133 9.133 7.814 1.319 RESID 221 (S): N 122.792 122.792 113.742 9.050 RESID 221 (S): HA 5.120 5.120 4.708 0.412 RESID 221 (S): CA 52.900 52.900 57.900 -5.000 RESID 221 (S): CB 61.927 61.927 66.022 -4.095 RESID 221 (S): H 7.618 7.618 8.339 -0.721 RESID 222 (G): N 110.643 110.643 110.955 -0.312 RESID 222 (G): CA 42.152 42.152 46.370 -4.218 RESID 222 (G): H 6.147 6.147 9.011 -2.864 RESID 223 (Q): N 120.048 120.048 117.733 2.315 RESID 223 (Q): HA 4.341 4.341 4.270 0.071 RESID 223 (Q): CA 51.722 51.722 55.327 -3.604 RESID 223 (Q): CB 27.535 27.535 28.530 -0.995 RESID 223 (Q): H 8.162 8.162 8.584 -0.422 RESID 224 (L): N 125.262 125.262 121.341 3.921 RESID 224 (L): HA 4.482 4.482 4.460 0.022 RESID 224 (L): CA 50.405 50.405 52.638 -2.233 RESID 224 (L): H 8.665 8.665 7.954 0.711 RESID 226 (P): HA 4.329 4.329 4.372 -0.043 RESID 226 (P): CA 59.760 59.760 63.400 -3.640 RESID 226 (P): CB 29.449 29.449 32.643 -3.194 RESID 227 (R): N 122.698 122.698 120.524 2.174 RESID 227 (R): CB 27.382 27.382 30.401 -3.019 RESID 227 (R): H 8.360 8.360 8.122 0.238 RESID 228 (N): N 121.950 121.950 121.376 0.574 RESID 228 (N): CB 36.648 36.648 41.883 -5.235 RESID 228 (N): H 8.079 8.079 8.558 -0.479 RESID 229 (Y): N 122.445 122.445 118.141 4.304 RESID 229 (Y): H 8.097 8.097 7.858 0.239 RESID 232 (P): HA 4.058 4.058 4.514 -0.457 RESID 232 (P): CA 60.250 60.250 62.393 -2.143 RESID 233 (I): N 121.786 121.786 113.159 8.627 RESID 233 (I): HA 3.912 3.912 4.229 -0.317 RESID 233 (I): CA 57.622 57.622 59.390 -1.768 RESID 233 (I): CB 36.481 36.481 39.956 -3.475 RESID 233 (I): H 7.155 7.155 7.709 -0.554 RESID 234 (Y): N 127.356 127.356 118.746 8.610 RESID 234 (Y): HA 5.236 5.236 4.733 0.503 RESID 234 (Y): CA 55.430 55.430 58.550 -3.120 RESID 234 (Y): H 9.224 9.224 8.343 0.881 RESID 235 (S): N 112.271 112.271 115.651 -3.380 RESID 235 (S): H 8.877 8.877 8.982 -0.105 RESID 236 (C): N 124.858 124.858 117.944 6.914 RESID 236 (C): HA 4.248 4.248 4.316 -0.068 RESID 236 (C): CA 59.670 59.670 58.819 0.851 RESID 236 (C): CB 25.062 25.062 27.237 -2.175 RESID 236 (C): H 8.948 8.948 8.338 0.610 RESID 237 (K): N 123.248 123.248 120.069 3.179 RESID 237 (K): HA 4.149 4.149 5.166 -1.017 RESID 237 (K): CA 52.165 52.165 55.072 -2.907 RESID 237 (K): H 8.363 8.363 7.398 0.965 RESID 238 (V): N 124.132 124.132 118.893 5.239 RESID 238 (V): H 9.080 9.080 8.159 0.921 RESID 239 (F): N 126.834 126.834 122.311 4.523 RESID 239 (F): H 7.575 7.575 9.181 -1.606 RESID 240 (L): N 128.660 128.660 126.175 2.485 RESID 240 (L): HA 5.082 5.082 4.789 0.293 RESID 240 (L): CA 49.530 49.530 53.187 -3.656 RESID 240 (L): CB 41.377 41.377 44.179 -2.802 RESID 240 (L): H 7.990 7.990 7.538 0.452 RESID 241 (G): N 108.701 108.701 110.336 -1.635 RESID 241 (G): CA 42.102 42.102 43.839 -1.737 RESID 241 (G): H 8.998 8.998 7.721 1.277 RESID 242 (G): N 114.200 114.200 107.631 6.569 RESID 242 (G): H 8.149 8.149 8.472 -0.323 RESID 243 (V): N 114.096 114.096 117.000 -2.904 RESID 243 (V): H 7.185 7.185 8.230 -1.045 RESID 245 (W): N 122.000 122.000 119.946 2.054 RESID 245 (W): H 7.841 7.841 7.176 0.665 RESID 246 (D): N 115.729 115.729 116.337 -0.608 RESID 246 (D): H 8.175 8.175 7.651 0.524 RESID 247 (I): N 123.227 123.227 114.402 8.825 RESID 247 (I): HA 4.173 4.173 4.291 -0.118 RESID 247 (I): CA 56.390 56.390 61.356 -4.966 RESID 247 (I): H 7.183 7.183 7.627 -0.444 RESID 248 (T): N 111.824 111.824 110.364 1.460 RESID 248 (T): H 7.081 7.081 7.989 -0.908 RESID 249 (E): N 122.568 122.568 118.459 4.109 RESID 249 (E): H 9.388 9.388 8.594 0.794 RESID 250 (A): N 120.003 120.003 121.703 -1.700 RESID 250 (A): HA 4.114 4.114 4.154 -0.040 RESID 250 (A): CA 52.160 52.160 54.002 -1.843 RESID 250 (A): CB 15.232 15.232 18.225 -2.993 RESID 250 (A): H 8.553 8.553 7.423 1.130 RESID 251 (G): N 106.716 106.716 106.515 0.201 RESID 251 (G): H 7.876 7.876 8.284 -0.408 RESID 252 (L): N 124.802 124.802 117.500 7.302 RESID 252 (L): HA 4.080 4.080 4.332 -0.252 RESID 252 (L): CA 56.032 56.032 56.363 -0.331 RESID 252 (L): CB 39.480 39.480 41.627 -2.147 RESID 252 (L): H 8.174 8.174 7.093 1.081 RESID 253 (V): N 121.300 121.300 120.705 0.595 RESID 253 (V): HA 3.522 3.522 3.764 -0.242 RESID 253 (V): CA 64.731 64.731 65.404 -0.673 RESID 253 (V): CB 28.747 28.747 32.055 -3.308 RESID 253 (V): H 8.880 8.880 7.609 1.271 RESID 254 (N): N 116.340 116.340 116.852 -0.512 RESID 254 (N): HA 4.308 4.308 4.780 -0.472 RESID 254 (N): CA 53.290 53.290 55.544 -2.254 RESID 254 (N): CB 35.320 35.320 39.093 -3.773 RESID 254 (N): H 8.499 8.499 7.765 0.734 RESID 255 (T): N 115.397 115.397 116.742 -1.345 RESID 255 (T): HA 3.875 3.875 3.954 -0.079 RESID 255 (T): CA 63.700 63.700 65.455 -1.755 RESID 255 (T): CB 66.312 66.312 68.622 -2.310 RESID 255 (T): H 7.574 7.574 7.431 0.143 RESID 256 (F): N 115.046 115.046 116.962 -1.916 RESID 256 (F): HA 3.912 3.912 4.635 -0.723 RESID 256 (F): CA 57.800 57.800 56.193 1.607 RESID 256 (F): CB 37.757 37.757 38.466 -0.709 RESID 256 (F): H 7.699 7.699 7.283 0.416 RESID 257 (R): N 121.296 121.296 123.617 -2.321 RESID 257 (R): H 8.681 8.681 7.298 1.383 RESID 258 (V): N 116.546 116.546 121.842 -5.296 RESID 258 (V): HA 3.845 3.845 4.331 -0.486 RESID 258 (V): CA 60.390 60.390 60.539 -0.149 RESID 258 (V): CB 27.726 27.726 34.478 -6.752 RESID 258 (V): H 6.883 6.883 7.827 -0.944 RESID 259 (F): N 119.602 119.602 119.187 0.415 RESID 259 (F): H 7.684 7.684 8.302 -0.618 RESID 260 (G): N 110.406 110.406 107.611 2.795 RESID 260 (G): H 7.697 7.697 7.829 -0.132 RESID 261 (S): N 113.212 113.212 115.113 -1.901 RESID 261 (S): HA 4.345 4.345 4.541 -0.196 RESID 261 (S): CA 57.250 57.250 58.554 -1.304 RESID 261 (S): CB 60.450 60.450 63.714 -3.264 RESID 261 (S): H 8.055 8.055 8.395 -0.340 RESID 262 (L): N 123.927 123.927 123.871 0.056 RESID 262 (L): H 8.198 8.198 8.337 -0.139 RESID 263 (S): N 114.000 114.000 122.851 -8.851 RESID 263 (S): CB 63.076 63.076 65.474 -2.398 RESID 263 (S): H 8.140 8.140 8.456 -0.316 RESID 264 (V): N 120.126 120.126 120.770 -0.644 RESID 264 (V): CB 31.628 31.628 32.534 -0.906 RESID 264 (V): H 8.553 8.553 8.535 0.018 RESID 265 (E): N 123.514 123.514 124.140 -0.626 RESID 265 (E): HA 4.422 4.422 4.750 -0.328 RESID 265 (E): CA 51.700 51.700 55.827 -4.127 RESID 265 (E): CB 31.202 31.202 33.205 -2.003 RESID 265 (E): H 8.861 8.861 8.221 0.640 RESID 268 (G): N 112.592 112.592 107.939 4.653 RESID 268 (G): H 8.896 8.896 7.271 1.625 RESID 269 (K): N 126.481 126.481 116.359 10.122 RESID 269 (K): H 7.894 7.894 7.453 0.441 RESID 270 (D): N 115.400 115.400 117.620 -2.220 RESID 270 (D): H 8.089 8.089 8.112 -0.023 RESID 271 (G): N 109.648 109.648 104.273 5.375 RESID 271 (G): H 7.611 7.611 7.884 -0.273 RESID 273 (H): N 116.400 116.400 117.272 -0.872 RESID 273 (H): H 8.380 8.380 7.515 0.865 RESID 275 (R): N 119.450 119.450 118.286 1.164 RESID 275 (R): H 8.495 8.495 7.879 0.616 RESID 276 (C): N 117.181 117.181 118.206 -1.025 RESID 276 (C): H 7.753 7.753 8.690 -0.937 RESID 281 (Y): N 116.558 116.558 117.854 -1.296 RESID 281 (Y): HA 5.293 5.293 4.777 0.516 RESID 281 (Y): CA 52.922 52.922 56.885 -3.963 RESID 281 (Y): H 7.075 7.075 7.988 -0.913 RESID 282 (V): N 111.700 111.700 114.787 -3.087 RESID 282 (V): CB 33.442 33.442 34.566 -1.124 RESID 282 (V): H 7.955 7.955 8.073 -0.118 RESID 283 (Y): N 116.199 116.199 116.739 -0.540 RESID 283 (Y): H 8.912 8.912 8.075 0.837 RESID 284 (L): N 120.900 120.900 115.453 5.447 RESID 284 (L): HA 4.508 4.508 4.963 -0.455 RESID 284 (L): CA 49.870 49.870 54.420 -4.550 RESID 284 (L): H 8.668 8.668 8.533 0.135 RESID 285 (V): N 122.632 122.632 120.451 2.181 RESID 285 (V): HA 4.139 4.139 5.357 -1.218 RESID 285 (V): CA 58.218 58.218 59.987 -1.769 RESID 285 (V): CB 28.092 28.092 34.948 -6.856 RESID 285 (V): H 8.575 8.575 8.410 0.165 RESID 286 (F): N 128.106 128.106 124.242 3.864 RESID 286 (F): HA 4.171 4.171 5.051 -0.880 RESID 286 (F): CA 56.000 56.000 55.485 0.515 RESID 286 (F): H 8.610 8.610 9.011 -0.401 RESID 287 (E): N 119.800 119.800 120.418 -0.618 RESID 287 (E): HA 4.090 4.090 4.085 0.005 RESID 287 (E): CA 56.142 56.142 57.162 -1.020 RESID 287 (E): H 7.854 7.854 8.766 -0.912 RESID 288 (L): N 116.900 116.900 121.719 -4.819 RESID 288 (L): HA 4.818 4.818 4.311 0.507 RESID 288 (L): CA 50.210 50.210 53.575 -3.365 RESID 288 (L): CB 42.609 42.609 39.297 3.312 RESID 288 (L): H 8.291 8.291 7.296 0.995 RESID 289 (E): N 126.644 126.644 124.418 2.226 RESID 289 (E): H 8.656 8.656 7.863 0.793 RESID 290 (K): N 117.548 117.548 115.836 1.712 RESID 290 (K): HA 3.893 3.893 4.155 -0.262 RESID 290 (K): CA 56.357 56.357 58.657 -2.300 RESID 290 (K): CB 28.819 28.819 31.822 -3.003 RESID 290 (K): H 8.275 8.275 8.288 -0.013 RESID 291 (S): N 116.897 116.897 115.260 1.637 RESID 291 (S): HA 4.131 4.131 4.380 -0.249 RESID 291 (S): CA 58.695 58.695 60.043 -1.348 RESID 291 (S): CB 59.914 59.914 63.369 -3.455 RESID 291 (S): H 7.528 7.528 7.473 0.055 RESID 292 (V): N 121.084 121.084 122.021 -0.937 RESID 292 (V): HA 2.700 2.700 3.688 -0.988 RESID 292 (V): CA 63.529 63.529 66.228 -2.699 RESID 292 (V): CB 28.669 28.669 31.290 -2.621 RESID 292 (V): H 7.042 7.042 8.191 -1.149 RESID 293 (R): N 116.900 116.900 117.503 -0.603 RESID 293 (R): HA 3.499 3.499 4.190 -0.691 RESID 293 (R): CA 56.970 56.970 58.819 -1.849 RESID 293 (R): H 6.876 6.876 7.711 -0.835 RESID 294 (S): N 116.148 116.148 115.522 0.626 RESID 294 (S): HA 4.063 4.063 4.313 -0.250 RESID 294 (S): CA 59.337 59.337 61.013 -1.676 RESID 294 (S): CB 59.642 59.642 63.205 -3.563 RESID 294 (S): H 7.923 7.923 7.638 0.285 RESID 295 (L): N 125.448 125.448 120.041 5.407 RESID 295 (L): HA 2.742 2.742 4.399 -1.657 RESID 295 (L): CA 54.698 54.698 57.642 -2.944 RESID 295 (L): H 7.576 7.576 8.153 -0.577 RESID 296 (L): N 118.225 118.225 118.769 -0.544 RESID 296 (L): HA 3.675 3.675 3.629 0.046 RESID 296 (L): CA 55.348 55.348 57.073 -1.725 RESID 296 (L): CB 37.108 37.108 41.131 -4.023 RESID 296 (L): H 7.953 7.953 7.510 0.443 RESID 297 (Q): N 117.315 117.315 115.324 1.991 RESID 297 (Q): HA 4.134 4.134 4.328 -0.194 RESID 297 (Q): CA 55.191 55.191 56.954 -1.763 RESID 297 (Q): CB 25.770 25.770 29.017 -3.247 RESID 297 (Q): H 7.536 7.536 7.361 0.175 RESID 298 (A): N 121.536 121.536 123.017 -1.481 RESID 298 (A): CB 17.410 17.410 19.368 -1.958 RESID 298 (A): H 7.551 7.551 7.632 -0.081 RESID 299 (C): N 117.653 117.653 116.903 0.750 RESID 299 (C): HA 4.925 4.925 4.655 0.270 RESID 299 (C): CA 58.130 58.130 58.800 -0.670 RESID 299 (C): H 7.363 7.363 7.718 -0.355 RESID 300 (S): N 117.954 117.954 114.230 3.724 RESID 300 (S): CB 61.684 61.684 66.156 -4.473 RESID 300 (S): H 9.465 9.465 8.808 0.657 RESID 301 (H): N 121.011 121.011 121.544 -0.533 RESID 301 (H): HA 5.190 5.190 4.773 0.417 RESID 301 (H): CA 51.525 51.525 56.759 -5.234 RESID 301 (H): CB 28.152 28.152 32.252 -4.100 RESID 301 (H): H 8.473 8.473 9.024 -0.551 RESID 302 (D): N 125.100 125.100 121.206 3.894 RESID 302 (D): HA 4.946 4.946 4.887 0.059 RESID 302 (D): CA 48.400 48.400 52.972 -4.572 RESID 302 (D): H 8.563 8.563 8.287 0.276 RESID 303 (P): HA 4.367 4.367 4.415 -0.048 RESID 303 (P): CA 60.848 60.848 62.752 -1.904 RESID 303 (P): CB 29.155 29.155 31.090 -1.935 RESID 304 (L): N 120.422 120.422 120.582 -0.160 RESID 304 (L): HA 4.338 4.338 4.273 0.065 RESID 304 (L): CA 51.870 51.870 54.855 -2.985 RESID 304 (L): CB 38.919 38.919 41.845 -2.926 RESID 304 (L): H 8.175 8.175 7.393 0.782 RESID 305 (S): N 117.246 117.246 114.604 2.642 RESID 305 (S): HA 4.715 4.715 4.404 0.311 RESID 305 (S): CA 53.348 53.348 57.462 -4.114 RESID 305 (S): CB 60.952 60.952 63.403 -2.451 RESID 305 (S): H 7.623 7.623 8.235 -0.612 RESID 306 (P): HA 4.383 4.383 4.540 -0.157 RESID 306 (P): CA 61.600 61.600 63.744 -2.144 RESID 307 (D): N 117.600 117.600 119.202 -1.602 RESID 307 (D): CB 38.085 38.085 38.674 -0.589 RESID 307 (D): H 8.037 8.037 8.113 -0.076 RESID 308 (G): N 108.884 108.884 107.257 1.627 RESID 308 (G): CA 43.457 43.457 45.856 -2.399 RESID 308 (G): H 8.048 8.048 7.793 0.256 RESID 309 (L): N 121.171 121.171 119.680 1.491 RESID 309 (L): HA 4.274 4.274 4.573 -0.299 RESID 309 (L): CA 52.332 52.332 55.412 -3.080 RESID 309 (L): CB 39.307 39.307 42.491 -3.184 RESID 309 (L): H 7.784 7.784 7.482 0.302 RESID 310 (S): N 116.539 116.539 113.870 2.669 RESID 310 (S): CB 61.110 61.110 64.150 -3.040 RESID 310 (S): H 8.113 8.113 7.695 0.418 RESID 311 (E): N 122.500 122.500 123.898 -1.398 RESID 311 (E): CB 29.670 29.670 33.396 -3.726 RESID 311 (E): H 8.009 8.009 8.595 -0.586 RESID 312 (Y): N 123.100 123.100 119.477 3.623 RESID 312 (Y): CB 37.665 37.665 43.108 -5.443 RESID 312 (Y): H 8.748 8.748 8.438 0.310 RESID 313 (Y): N 119.730 119.730 117.410 2.320 RESID 313 (Y): HA 5.123 5.123 5.697 -0.574 RESID 313 (Y): CA 54.449 54.449 56.947 -2.498 RESID 313 (Y): H 8.811 8.811 8.204 0.607 RESID 314 (F): N 126.002 126.002 119.971 6.031 RESID 314 (F): HA 5.620 5.620 5.034 0.586 RESID 314 (F): CA 54.201 54.201 56.541 -2.340 RESID 314 (F): H 9.727 9.727 8.958 0.769 RESID 315 (K): N 127.309 127.309 118.567 8.742 RESID 315 (K): HA 4.969 4.969 4.502 0.467 RESID 315 (K): CA 54.109 54.109 54.893 -0.784 RESID 315 (K): CB 30.222 30.222 33.797 -3.575 RESID 315 (K): H 7.469 7.469 6.813 0.656 RESID 316 (M): N 121.800 121.800 119.024 2.776 RESID 316 (M): CB 33.995 33.995 33.035 0.960 RESID 316 (M): H 8.817 8.817 8.467 0.350 RESID 317 (S): N 115.618 115.618 115.432 0.186 RESID 317 (S): CB 63.152 63.152 64.112 -0.960 RESID 317 (S): H 8.276 8.276 7.449 0.827 RESID 318 (S): N 119.200 119.200 116.859 2.341 RESID 318 (S): H 8.840 8.840 8.596 0.244 RESID 320 (R): N 116.202 116.202 120.328 -4.126 RESID 320 (R): H 8.697 8.697 7.361 1.336 RESID 321 (M): N 119.706 119.706 118.906 0.800 RESID 321 (M): H 7.721 7.721 8.850 -1.129 RESID 322 (R): N 123.600 123.600 116.855 6.745 RESID 322 (R): H 8.328 8.328 8.315 0.013 RESID 323 (C): N 119.548 119.548 117.993 1.555 RESID 323 (C): CB 24.335 24.335 27.762 -3.427 RESID 323 (C): H 8.367 8.367 7.775 0.592 RESID 324 (K): N 126.978 126.978 121.039 5.939 RESID 324 (K): H 8.793 8.793 7.822 0.971 RESID 325 (E): N 127.285 127.285 120.176 7.109 RESID 325 (E): CB 27.389 27.389 32.902 -5.513 RESID 325 (E): H 8.719 8.719 8.425 0.294 RESID 326 (V): N 125.033 125.033 118.834 6.199 RESID 326 (V): CB 30.757 30.757 33.292 -2.535 RESID 326 (V): H 9.116 9.116 9.012 0.104 RESID 327 (Q): N 127.269 127.269 124.119 3.150 RESID 327 (Q): H 9.029 9.029 8.295 0.734 RESID 328 (V): N 129.617 129.617 126.336 3.281 RESID 328 (V): H 8.508 8.508 8.587 -0.079 RESID 329 (I): N 128.097 128.097 125.278 2.819 RESID 329 (I): H 9.663 9.663 8.339 1.324 RESID 331 (W): N 123.064 123.064 118.753 4.311 RESID 331 (W): HA 5.046 5.046 5.047 -0.001 RESID 331 (W): CA 53.750 53.750 56.124 -2.374 RESID 331 (W): H 10.482 10.482 7.908 2.574 RESID 332 (V): N 129.373 129.373 121.534 7.839 RESID 332 (V): CB 29.625 29.625 33.639 -4.014 RESID 332 (V): H 8.063 8.063 7.195 0.868 RESID 333 (L): N 125.700 125.700 118.686 7.014 RESID 333 (L): HA 4.261 4.261 4.232 0.029 RESID 333 (L): CA 55.470 55.470 56.144 -0.674 RESID 333 (L): CB 37.775 37.775 40.848 -3.073 RESID 333 (L): H 8.566 8.566 7.930 0.636 RESID 334 (A): N 120.005 120.005 121.849 -1.844 RESID 334 (A): HA 4.200 4.200 4.243 -0.043 RESID 334 (A): CA 51.110 51.110 50.988 0.122 RESID 334 (A): CB 16.167 16.167 19.967 -3.800 RESID 334 (A): H 7.826 7.826 7.204 0.622 RESID 335 (D): N 117.195 117.195 118.999 -1.804 RESID 335 (D): HA 4.846 4.846 4.658 0.188 RESID 335 (D): CA 52.488 52.488 54.482 -1.994 RESID 335 (D): H 7.861 7.861 8.435 -0.574 RESID 336 (S): N 113.040 113.040 116.370 -3.330 RESID 336 (S): H 7.853 7.853 8.757 -0.904 RESID 337 (N): N 118.343 118.343 116.925 1.418 RESID 337 (N): HA 5.330 5.330 5.085 0.245 RESID 337 (N): CA 50.805 50.805 51.935 -1.130 RESID 337 (N): CB 41.407 41.407 41.922 -0.515 RESID 337 (N): H 7.525 7.525 7.767 -0.242 RESID 338 (F): N 122.448 122.448 121.534 0.914 RESID 338 (F): H 8.724 8.724 8.680 0.044 RESID 339 (V): N 126.881 126.881 120.954 5.927 RESID 339 (V): HA 4.195 4.195 3.993 0.202 RESID 339 (V): CA 57.661 57.661 60.962 -3.301 RESID 339 (V): CB 30.345 30.345 35.068 -4.723 RESID 339 (V): H 7.794 7.794 7.379 0.415 RESID 340 (R): N 126.400 126.400 124.004 2.396 RESID 340 (R): HA 3.899 3.899 4.150 -0.251 RESID 340 (R): CA 54.569 54.569 56.801 -2.232 RESID 340 (R): CB 28.289 28.289 30.852 -2.563 RESID 340 (R): H 7.833 7.833 8.403 -0.570 RESID 341 (S): N 112.478 112.478 115.887 -3.409 RESID 341 (S): HA 4.907 4.907 4.594 0.313 RESID 341 (S): CA 52.023 52.023 57.356 -5.333 RESID 341 (S): CB 61.610 61.610 63.362 -1.752 RESID 341 (S): H 7.537 7.537 7.921 -0.384 RESID 345 (R): N 122.576 122.576 123.048 -0.472 RESID 345 (R): H 8.180 8.180 8.559 -0.379 RESID 346 (L): N 126.176 126.176 123.487 2.689 RESID 346 (L): H 8.411 8.411 8.268 0.143 RESID 347 (D): N 124.937 124.937 120.216 4.721 RESID 347 (D): CB 39.757 39.757 43.721 -3.964 RESID 347 (D): H 7.634 7.634 8.099 -0.465 RESID 348 (P): HA 4.120 4.120 4.351 -0.231 RESID 348 (P): CA 62.360 62.360 64.004 -1.644 RESID 349 (S): N 113.720 113.720 110.442 3.278 RESID 349 (S): H 8.389 8.389 7.719 0.670 RESID 350 (R): N 120.114 120.114 119.097 1.017 RESID 350 (R): HA 3.772 3.772 3.952 -0.180 RESID 350 (R): CA 51.939 51.939 55.319 -3.380 RESID 350 (R): H 7.306 7.306 7.498 -0.192 RESID 351 (T): N 118.442 118.442 113.530 4.912 RESID 351 (T): HA 5.619 5.619 5.624 -0.005 RESID 351 (T): CA 58.642 58.642 59.931 -1.289 RESID 351 (T): CB 67.600 67.600 71.028 -3.428 RESID 351 (T): H 7.276 7.276 7.750 -0.474 RESID 352 (V): N 118.248 118.248 119.324 -1.076 RESID 352 (V): HA 5.175 5.175 4.727 0.448 RESID 352 (V): CA 55.892 55.892 60.385 -4.493 RESID 352 (V): H 9.495 9.495 8.504 0.991 RESID 353 (F): N 124.616 124.616 120.689 3.927 RESID 353 (F): H 9.381 9.381 8.172 1.209 RESID 354 (V): HA 5.104 5.104 5.199 -0.095 RESID 354 (V): CA 56.543 56.543 59.140 -2.597 RESID 355 (G): N 112.710 112.710 109.251 3.459 RESID 355 (G): CA 40.406 40.406 44.593 -4.187 RESID 355 (G): H 9.012 9.012 8.017 0.995 RESID 356 (A): N 119.300 119.300 119.969 -0.669 RESID 356 (A): HA 3.959 3.959 4.040 -0.081 RESID 356 (A): CA 49.400 49.400 53.501 -4.101 RESID 356 (A): CB 14.300 14.300 17.770 -3.470 RESID 356 (A): H 7.998 7.998 8.422 -0.424 RESID 357 (L): N 114.800 114.800 112.830 1.970 RESID 357 (L): H 7.962 7.962 7.321 0.641 RESID 359 (G): N 114.952 114.952 106.974 7.978 RESID 359 (G): H 7.556 7.556 8.342 -0.786 RESID 360 (M): N 119.359 119.359 117.293 2.066 RESID 360 (M): HA 4.337 4.337 4.564 -0.227 RESID 360 (M): CA 53.752 53.752 54.943 -1.191 RESID 360 (M): CB 30.409 30.409 34.472 -4.063 RESID 360 (M): H 9.692 9.692 7.450 2.242 RESID 361 (L): N 119.186 119.186 124.102 -4.916 RESID 361 (L): CB 39.539 39.539 45.939 -6.400 RESID 361 (L): H 7.633 7.633 8.234 -0.601 RESID 362 (N): N 117.597 117.597 118.919 -1.322 RESID 362 (N): H 7.218 7.218 8.380 -1.163 RESID 363 (A): N 122.151 122.151 126.985 -4.834 RESID 363 (A): CB 14.887 14.887 18.923 -4.036 RESID 363 (A): H 8.429 8.429 8.778 -0.349 RESID 364 (E): N 119.550 119.550 117.162 2.388 RESID 364 (E): HA 2.838 2.838 4.385 -1.547 RESID 364 (E): CA 56.330 56.330 58.157 -1.827 RESID 364 (E): H 8.265 8.265 8.459 -0.194 RESID 365 (A): N 121.100 121.100 123.110 -2.010 RESID 365 (A): HA 3.615 3.615 4.348 -0.733 RESID 365 (A): CA 52.070 52.070 54.594 -2.524 RESID 365 (A): CB 16.505 16.505 18.778 -2.273 RESID 365 (A): H 7.903 7.903 7.628 0.275 RESID 366 (L): N 118.209 118.209 118.900 -0.691 RESID 366 (L): HA 3.612 3.612 4.073 -0.461 RESID 366 (L): CA 54.908 54.908 57.353 -2.445 RESID 366 (L): H 7.925 7.925 8.301 -0.376 RESID 367 (A): N 117.850 117.850 121.933 -4.083 RESID 367 (A): HA 3.609 3.609 3.946 -0.337 RESID 367 (A): CA 52.150 52.150 54.896 -2.746 RESID 367 (A): CB 15.657 15.657 18.135 -2.478 RESID 367 (A): H 8.063 8.063 7.956 0.107 RESID 368 (A): N 121.249 121.249 119.892 1.357 RESID 368 (A): HA 3.794 3.794 4.036 -0.242 RESID 368 (A): CA 52.158 52.158 54.780 -2.622 RESID 368 (A): CB 14.928 14.928 18.836 -3.908 RESID 368 (A): H 7.859 7.859 7.459 0.400 RESID 369 (I): N 119.144 119.144 118.413 0.731 RESID 369 (I): HA 2.418 2.418 4.186 -1.768 RESID 369 (I): CA 61.692 61.692 65.372 -3.680 RESID 369 (I): CB 35.390 35.390 38.251 -2.861 RESID 369 (I): H 7.882 7.882 7.916 -0.034 RESID 370 (L): N 116.000 116.000 116.653 -0.653 RESID 370 (L): HA 4.026 4.026 4.447 -0.421 RESID 370 (L): CA 56.252 56.252 55.549 0.703 RESID 370 (L): H 7.531 7.531 7.960 -0.429 RESID 371 (N): N 121.900 121.900 116.285 5.615 RESID 371 (N): HA 4.272 4.272 5.046 -0.774 RESID 371 (N): CA 54.920 54.920 54.137 0.783 RESID 371 (N): H 8.794 8.794 7.644 1.150 RESID 372 (D): N 122.226 122.226 118.762 3.464 RESID 372 (D): HA 4.380 4.380 4.768 -0.388 RESID 372 (D): CA 54.500 54.500 55.160 -0.660 RESID 372 (D): H 8.433 8.433 7.856 0.577 RESID 373 (L): N 116.136 116.136 120.355 -4.219 RESID 373 (L): HA 3.952 3.952 4.362 -0.410 RESID 373 (L): CA 54.000 54.000 56.895 -2.895 RESID 373 (L): CB 39.214 39.214 42.662 -3.448 RESID 373 (L): H 7.160 7.160 7.733 -0.573 RESID 374 (F): N 115.300 115.300 116.913 -1.613 RESID 374 (F): HA 4.925 4.925 4.604 0.321 RESID 374 (F): CA 54.500 54.500 58.235 -3.735 RESID 374 (F): H 8.226 8.226 8.083 0.143 RESID 375 (G): N 111.513 111.513 107.479 4.034 RESID 375 (G): CA 41.450 41.450 45.178 -3.728 RESID 375 (G): H 8.214 8.214 7.749 0.465 RESID 376 (G): N 99.931 99.931 106.897 -6.966 RESID 376 (G): CA 44.427 44.427 44.281 0.146 RESID 376 (G): H 7.809 7.809 8.456 -0.647 RESID 377 (V): N 120.948 120.948 118.670 2.278 RESID 377 (V): HA 3.697 3.697 4.255 -0.558 RESID 377 (V): CA 62.352 62.352 60.178 2.174 RESID 377 (V): CB 28.975 28.975 35.924 -6.949 RESID 377 (V): H 8.179 8.179 7.682 0.497 RESID 378 (V): N 120.500 120.500 120.280 0.220 RESID 378 (V): H 8.721 8.721 7.826 0.895 RESID 379 (Y): N 123.515 123.515 118.159 5.356 RESID 379 (Y): HA 5.329 5.329 4.553 0.776 RESID 379 (Y): CA 54.013 54.013 57.743 -3.731 RESID 379 (Y): H 7.413 7.413 7.420 -0.007 RESID 380 (A): N 129.080 129.080 126.060 3.020 RESID 380 (A): HA 4.854 4.854 5.140 -0.286 RESID 380 (A): CA 47.930 47.930 50.557 -2.627 RESID 380 (A): CB 21.496 21.496 22.440 -0.944 RESID 380 (A): H 8.189 8.189 7.460 0.729 RESID 381 (G): N 108.093 108.093 105.336 2.757 RESID 381 (G): CA 41.262 41.262 44.836 -3.574 RESID 381 (G): H 8.743 8.743 7.843 0.900 RESID 382 (I): N 123.100 123.100 119.744 3.356 RESID 382 (I): H 8.726 8.726 8.517 0.209 RESID 383 (D): N 129.873 129.873 121.527 8.346 RESID 383 (D): H 8.971 8.971 9.045 -0.074 RESID 384 (T): N 110.846 110.846 115.417 -4.571 RESID 384 (T): HA 5.063 5.063 4.477 0.586 RESID 384 (T): CA 56.470 56.470 61.925 -5.455 RESID 384 (T): H 8.108 8.108 8.563 -0.455 RESID 385 (D): N 122.048 122.048 125.247 -3.199 RESID 385 (D): H 8.836 8.836 8.120 0.716 RESID 387 (H): N 120.392 120.392 117.477 2.915 RESID 387 (H): H 8.312 8.312 7.890 0.422 RESID 388 (K): N 120.498 120.498 119.307 1.191 RESID 388 (K): HA 3.817 3.817 4.125 -0.308 RESID 388 (K): CA 54.250 54.250 57.169 -2.919 RESID 388 (K): H 8.883 8.883 7.672 1.211 RESID 389 (Y): N 122.538 122.538 120.144 2.394 RESID 389 (Y): H 8.160 8.160 7.677 0.483 RESID 391 (I): N 113.417 113.417 116.760 -3.343 RESID 391 (I): H 7.618 7.618 8.020 -0.402 RESID 392 (G): N 111.945 111.945 112.627 -0.682 RESID 392 (G): CA 42.598 42.598 45.296 -2.698 RESID 392 (G): H 7.930 7.930 8.746 -0.816 RESID 393 (S): N 113.089 113.089 116.508 -3.419 RESID 393 (S): H 7.196 7.196 7.780 -0.584 RESID 394 (G): N 108.600 108.600 108.671 -0.071 RESID 394 (G): H 8.746 8.746 8.308 0.438 RESID 395 (R): N 120.260 120.260 120.330 -0.070 RESID 395 (R): HA 5.564 5.564 5.379 0.185 RESID 395 (R): CA 51.600 51.600 55.450 -3.850 RESID 395 (R): H 9.139 9.139 9.070 0.069 RESID 396 (V): N 120.090 120.090 119.204 0.886 RESID 396 (V): HA 4.788 4.788 4.805 -0.017 RESID 396 (V): CA 58.000 58.000 60.766 -2.766 RESID 396 (V): CB 32.857 32.857 36.420 -3.563 RESID 396 (V): H 8.423 8.423 8.202 0.221 RESID 397 (T): N 124.606 124.606 122.190 2.416 RESID 397 (T): HA 4.985 4.985 5.551 -0.566 RESID 397 (T): CA 60.002 60.002 61.603 -1.601 RESID 397 (T): CB 67.882 67.882 71.699 -3.817 RESID 397 (T): H 8.805 8.805 8.720 0.085 RESID 398 (F): N 126.100 126.100 121.606 4.494 RESID 398 (F): H 8.785 8.785 8.760 0.025 RESID 399 (N): N 117.163 117.163 116.298 0.865 RESID 399 (N): HA 4.774 4.774 4.792 -0.018 RESID 399 (N): CA 49.092 49.092 53.018 -3.926 RESID 399 (N): CB 35.667 35.667 39.620 -3.953 RESID 399 (N): H 9.829 9.829 9.096 0.733 RESID 400 (N): N 112.800 112.800 117.770 -4.970 RESID 400 (N): H 7.463 7.463 7.626 -0.163 RESID 402 (R): N 121.748 121.748 120.789 0.959 RESID 402 (R): HA 3.973 3.973 4.130 -0.157 RESID 402 (R): CA 57.435 57.435 58.665 -1.230 RESID 402 (R): CB 26.349 26.349 29.919 -3.570 RESID 402 (R): H 8.229 8.229 8.061 0.168 RESID 403 (S): N 118.948 118.948 115.581 3.367 RESID 403 (S): HA 3.851 3.851 4.523 -0.672 RESID 403 (S): CA 60.250 60.250 61.685 -1.435 RESID 403 (S): H 8.802 8.802 8.122 0.680 RESID 404 (Y): N 119.114 119.114 123.837 -4.723 RESID 404 (Y): HA 3.098 3.098 2.792 0.306 RESID 404 (Y): CA 57.900 57.900 61.283 -3.383 RESID 404 (Y): H 6.273 6.273 7.748 -1.475 RESID 405 (L): N 118.922 118.922 114.917 4.005 RESID 405 (L): HA 3.601 3.601 3.912 -0.311 RESID 405 (L): CA 54.392 54.392 55.811 -1.419 RESID 405 (L): CB 38.557 38.557 40.692 -2.135 RESID 405 (L): H 8.370 8.370 7.549 0.821 RESID 406 (K): N 121.677 121.677 120.511 1.166 RESID 406 (K): HA 3.770 3.770 3.836 -0.066 RESID 406 (K): CA 56.578 56.578 57.707 -1.129 RESID 406 (K): CB 29.777 29.777 31.446 -1.669 RESID 406 (K): H 8.067 8.067 7.408 0.659 RESID 407 (A): N 124.032 124.032 121.716 2.316 RESID 407 (A): HA 2.489 2.489 4.071 -1.582 RESID 407 (A): CA 51.700 51.700 54.996 -3.296 RESID 407 (A): CB 15.627 15.627 18.764 -3.137 RESID 407 (A): H 7.057 7.057 7.170 -0.113 RESID 408 (V): N 114.114 114.114 116.078 -1.964 RESID 408 (V): HA 3.221 3.221 3.753 -0.532 RESID 408 (V): CA 62.780 62.780 64.584 -1.804 RESID 408 (V): CB 28.727 28.727 31.783 -3.056 RESID 408 (V): H 7.564 7.564 7.330 0.234 RESID 409 (S): N 114.964 114.964 112.999 1.965 RESID 409 (S): HA 4.128 4.128 4.211 -0.083 RESID 409 (S): CA 58.000 58.000 58.545 -0.545 RESID 409 (S): CB 60.300 60.300 63.540 -3.240 RESID 409 (S): H 7.828 7.828 7.390 0.438 RESID 410 (A): N 124.700 124.700 122.709 1.991 RESID 410 (A): HA 4.186 4.186 4.176 0.010 RESID 410 (A): CA 52.140 52.140 51.754 0.386 RESID 410 (A): CB 16.259 16.259 19.211 -2.952 RESID 410 (A): H 7.578 7.578 7.247 0.331 RESID 411 (A): N 114.795 114.795 122.701 -7.906 RESID 411 (A): HA 3.994 3.994 4.178 -0.184 RESID 411 (A): CA 54.810 54.810 51.419 3.391 RESID 411 (A): CB 16.048 16.048 16.857 -0.808 RESID 411 (A): H 7.303 7.303 7.634 -0.331 RESID 412 (F): N 119.797 119.797 118.377 1.420 RESID 412 (F): HA 5.575 5.575 4.311 1.264 RESID 412 (F): CA 53.941 53.941 58.560 -4.619 RESID 412 (F): H 9.102 9.102 7.699 1.403 RESID 413 (V): N 118.100 118.100 116.524 1.576 RESID 413 (V): CB 33.457 33.457 32.553 0.904 RESID 413 (V): H 8.431 8.431 7.248 1.183 RESID 414 (E): N 128.544 128.544 122.907 5.637 RESID 414 (E): H 9.074 9.074 8.319 0.755 RESID 415 (I): N 130.110 130.110 125.803 4.307 RESID 415 (I): HA 4.744 4.744 3.840 0.904 RESID 415 (I): CA 58.590 58.590 62.137 -3.547 RESID 415 (I): CB 36.879 36.879 38.443 -1.564 RESID 415 (I): H 9.157 9.157 8.376 0.781 RESID 416 (K): N 128.903 128.903 126.118 2.785 RESID 416 (K): HA 4.899 4.899 5.421 -0.522 RESID 416 (K): CA 52.900 52.900 55.279 -2.379 RESID 416 (K): CB 31.429 31.429 36.922 -5.493 RESID 416 (K): H 9.188 9.188 8.225 0.963 RESID 417 (T): N 114.892 114.892 117.585 -2.693 RESID 417 (T): HA 4.975 4.975 4.735 0.240 RESID 417 (T): CA 56.351 56.351 61.105 -4.754 RESID 417 (T): CB 69.511 69.511 68.522 0.989 RESID 417 (T): H 8.111 8.111 8.768 -0.657 RESID 418 (T): N 112.648 112.648 113.987 -1.339 RESID 418 (T): H 8.425 8.425 8.350 0.075 RESID 419 (K): N 117.514 117.514 118.356 -0.842 RESID 419 (K): HA 4.380 4.380 4.637 -0.257 RESID 419 (K): CA 53.052 53.052 55.907 -2.856 RESID 419 (K): CB 31.597 31.597 33.733 -2.136 RESID 419 (K): H 7.434 7.434 8.041 -0.607 RESID 420 (F): N 114.295 114.295 119.226 -4.931 RESID 420 (F): HA 4.786 4.786 4.845 -0.059 RESID 420 (F): CA 54.310 54.310 57.560 -3.250 RESID 420 (F): H 6.846 6.846 7.928 -1.082 RESID 421 (T): N 116.997 116.997 122.189 -5.192 RESID 421 (T): HA 5.484 5.484 5.327 0.157 RESID 421 (T): CA 58.181 58.181 60.971 -2.789 RESID 421 (T): CB 68.522 68.522 70.456 -1.934 RESID 421 (T): H 8.457 8.457 7.757 0.700 RESID 422 (K): N 127.338 127.338 125.352 1.986 RESID 422 (K): HA 4.773 4.773 4.469 0.304 RESID 422 (K): CA 51.806 51.806 54.721 -2.915 RESID 422 (K): CB 34.500 34.500 36.598 -2.098 RESID 422 (K): H 9.327 9.327 8.826 0.501 RESID 423 (K): N 129.354 129.354 118.239 11.115 RESID 423 (K): HA 5.247 5.247 4.970 0.277 RESID 423 (K): CA 52.791 52.791 54.328 -1.537 RESID 423 (K): CB 30.057 30.057 36.761 -6.705 RESID 423 (K): H 8.660 8.660 8.177 0.483 RESID 424 (V): N 122.158 122.158 118.187 3.971 RESID 424 (V): H 8.977 8.977 8.253 0.724 RESID 425 (Q): N 123.397 123.397 123.225 0.172 RESID 425 (Q): H 8.066 8.066 7.901 0.165 RESID 426 (I): N 125.659 125.659 121.631 4.028 RESID 426 (I): CB 36.930 36.930 39.158 -2.228 RESID 426 (I): H 8.556 8.556 8.467 0.089 RESID 427 (D): N 127.578 127.578 126.914 0.664 RESID 427 (D): HA 5.455 5.455 5.094 0.361 RESID 427 (D): CA 48.983 48.983 51.450 -2.467 RESID 427 (D): CB 42.093 42.093 44.227 -2.134 RESID 427 (D): H 9.099 9.099 8.276 0.823 RESID 429 (Y): N 124.600 124.600 121.755 2.845 RESID 429 (Y): H 8.357 8.357 8.723 -0.366 N HA C CA CB H RESID 220 (W): 4.552 -1.015 ----- -1.320 ----- 1.319 RESID 221 (S): 9.050 0.412 ----- -5.000 -4.095 -0.721 RESID 222 (G): -0.312 ----- ----- -4.218 ----- -2.864 RESID 223 (Q): 2.315 0.071 ----- -3.604 -0.995 -0.422 RESID 224 (L): 3.921 0.022 ----- -2.233 ----- 0.711 RESID 226 (P): ----- -0.043 ----- -3.640 -3.194 ----- RESID 227 (R): 2.174 ----- ----- ----- -3.019 0.238 RESID 228 (N): 0.574 ----- ----- ----- -5.235 -0.479 RESID 229 (Y): 4.304 ----- ----- ----- ----- 0.239 RESID 232 (P): ----- -0.457 ----- -2.143 ----- ----- RESID 233 (I): 8.627 -0.317 ----- -1.768 -3.475 -0.554 RESID 234 (Y): 8.610 0.503 ----- -3.120 ----- 0.881 RESID 235 (S): -3.380 ----- ----- ----- ----- -0.105 RESID 236 (C): 6.914 -0.068 ----- 0.851 -2.175 0.610 RESID 237 (K): 3.179 -1.017 ----- -2.907 ----- 0.965 RESID 238 (V): 5.239 ----- ----- ----- ----- 0.921 RESID 239 (F): 4.523 ----- ----- ----- ----- -1.606 RESID 240 (L): 2.485 0.293 ----- -3.656 -2.802 0.452 RESID 241 (G): -1.635 ----- ----- -1.737 ----- 1.277 RESID 242 (G): 6.569 ----- ----- ----- ----- -0.323 RESID 243 (V): -2.904 ----- ----- ----- ----- -1.045 RESID 245 (W): 2.054 ----- ----- ----- ----- 0.665 RESID 246 (D): -0.608 ----- ----- ----- ----- 0.524 RESID 247 (I): 8.825 -0.118 ----- -4.966 ----- -0.444 RESID 248 (T): 1.460 ----- ----- ----- ----- -0.908 RESID 249 (E): 4.109 ----- ----- ----- ----- 0.794 RESID 250 (A): -1.700 -0.040 ----- -1.843 -2.993 1.130 RESID 251 (G): 0.201 ----- ----- ----- ----- -0.408 RESID 252 (L): 7.302 -0.252 ----- -0.331 -2.147 1.081 RESID 253 (V): 0.595 -0.242 ----- -0.673 -3.308 1.271 RESID 254 (N): -0.512 -0.472 ----- -2.254 -3.773 0.734 RESID 255 (T): -1.345 -0.079 ----- -1.755 -2.310 0.143 RESID 256 (F): -1.916 -0.723 ----- 1.607 -0.709 0.416 RESID 257 (R): -2.321 ----- ----- ----- ----- 1.383 RESID 258 (V): -5.296 -0.486 ----- -0.149 -6.752 -0.944 RESID 259 (F): 0.415 ----- ----- ----- ----- -0.618 RESID 260 (G): 2.795 ----- ----- ----- ----- -0.132 RESID 261 (S): -1.901 -0.196 ----- -1.304 -3.264 -0.340 RESID 262 (L): 0.056 ----- ----- ----- ----- -0.139 RESID 263 (S): -8.851 ----- ----- ----- -2.398 -0.316 RESID 264 (V): -0.644 ----- ----- ----- -0.906 0.018 RESID 265 (E): -0.626 -0.328 ----- -4.127 -2.003 0.640 RESID 268 (G): 4.653 ----- ----- ----- ----- 1.625 RESID 269 (K): 10.122 ----- ----- ----- ----- 0.441 RESID 270 (D): -2.220 ----- ----- ----- ----- -0.023 RESID 271 (G): 5.375 ----- ----- ----- ----- -0.273 RESID 273 (H): -0.872 ----- ----- ----- ----- 0.865 RESID 275 (R): 1.164 ----- ----- ----- ----- 0.616 RESID 276 (C): -1.025 ----- ----- ----- ----- -0.937 RESID 281 (Y): -1.296 0.516 ----- -3.963 ----- -0.913 RESID 282 (V): -3.087 ----- ----- ----- -1.124 -0.118 RESID 283 (Y): -0.540 ----- ----- ----- ----- 0.837 RESID 284 (L): 5.447 -0.455 ----- -4.550 ----- 0.135 RESID 285 (V): 2.181 -1.218 ----- -1.769 -6.856 0.165 RESID 286 (F): 3.864 -0.880 ----- 0.515 ----- -0.401 RESID 287 (E): -0.618 0.005 ----- -1.020 ----- -0.912 RESID 288 (L): -4.819 0.507 ----- -3.365 3.312 0.995 RESID 289 (E): 2.226 ----- ----- ----- ----- 0.793 RESID 290 (K): 1.712 -0.262 ----- -2.300 -3.003 -0.013 RESID 291 (S): 1.637 -0.249 ----- -1.348 -3.455 0.055 RESID 292 (V): -0.937 -0.988 ----- -2.699 -2.621 -1.149 RESID 293 (R): -0.603 -0.691 ----- -1.849 ----- -0.835 RESID 294 (S): 0.626 -0.250 ----- -1.676 -3.563 0.285 RESID 295 (L): 5.407 -1.657 ----- -2.944 ----- -0.577 RESID 296 (L): -0.544 0.046 ----- -1.725 -4.023 0.443 RESID 297 (Q): 1.991 -0.194 ----- -1.763 -3.247 0.175 RESID 298 (A): -1.481 ----- ----- ----- -1.958 -0.081 RESID 299 (C): 0.750 0.270 ----- -0.670 ----- -0.355 RESID 300 (S): 3.724 ----- ----- ----- -4.473 0.657 RESID 301 (H): -0.533 0.417 ----- -5.234 -4.100 -0.551 RESID 302 (D): 3.894 0.059 ----- -4.572 ----- 0.276 RESID 303 (P): ----- -0.048 ----- -1.904 -1.935 ----- RESID 304 (L): -0.160 0.065 ----- -2.985 -2.926 0.782 RESID 305 (S): 2.642 0.311 ----- -4.114 -2.451 -0.612 RESID 306 (P): ----- -0.157 ----- -2.144 ----- ----- RESID 307 (D): -1.602 ----- ----- ----- -0.589 -0.076 RESID 308 (G): 1.627 ----- ----- -2.399 ----- 0.256 RESID 309 (L): 1.491 -0.299 ----- -3.080 -3.184 0.302 RESID 310 (S): 2.669 ----- ----- ----- -3.040 0.418 RESID 311 (E): -1.398 ----- ----- ----- -3.726 -0.586 RESID 312 (Y): 3.623 ----- ----- ----- -5.443 0.310 RESID 313 (Y): 2.320 -0.574 ----- -2.498 ----- 0.607 RESID 314 (F): 6.031 0.586 ----- -2.340 ----- 0.769 RESID 315 (K): 8.742 0.467 ----- -0.784 -3.575 0.656 RESID 316 (M): 2.776 ----- ----- ----- 0.960 0.350 RESID 317 (S): 0.186 ----- ----- ----- -0.960 0.827 RESID 318 (S): 2.341 ----- ----- ----- ----- 0.244 RESID 320 (R): -4.126 ----- ----- ----- ----- 1.336 RESID 321 (M): 0.800 ----- ----- ----- ----- -1.129 RESID 322 (R): 6.745 ----- ----- ----- ----- 0.013 RESID 323 (C): 1.555 ----- ----- ----- -3.427 0.592 RESID 324 (K): 5.939 ----- ----- ----- ----- 0.971 RESID 325 (E): 7.109 ----- ----- ----- -5.513 0.294 RESID 326 (V): 6.199 ----- ----- ----- -2.535 0.104 RESID 327 (Q): 3.150 ----- ----- ----- ----- 0.734 RESID 328 (V): 3.281 ----- ----- ----- ----- -0.079 RESID 329 (I): 2.819 ----- ----- ----- ----- 1.324 RESID 331 (W): 4.311 -0.001 ----- -2.374 ----- 2.574 RESID 332 (V): 7.839 ----- ----- ----- -4.014 0.868 RESID 333 (L): 7.014 0.029 ----- -0.674 -3.073 0.636 RESID 334 (A): -1.844 -0.043 ----- 0.122 -3.800 0.622 RESID 335 (D): -1.804 0.188 ----- -1.994 ----- -0.574 RESID 336 (S): -3.330 ----- ----- ----- ----- -0.904 RESID 337 (N): 1.418 0.245 ----- -1.130 -0.515 -0.242 RESID 338 (F): 0.914 ----- ----- ----- ----- 0.044 RESID 339 (V): 5.927 0.202 ----- -3.301 -4.723 0.415 RESID 340 (R): 2.396 -0.251 ----- -2.232 -2.563 -0.570 RESID 341 (S): -3.409 0.313 ----- -5.333 -1.752 -0.384 RESID 345 (R): -0.472 ----- ----- ----- ----- -0.379 RESID 346 (L): 2.689 ----- ----- ----- ----- 0.143 RESID 347 (D): 4.721 ----- ----- ----- -3.964 -0.465 RESID 348 (P): ----- -0.231 ----- -1.644 ----- ----- RESID 349 (S): 3.278 ----- ----- ----- ----- 0.670 RESID 350 (R): 1.017 -0.180 ----- -3.380 ----- -0.192 RESID 351 (T): 4.912 -0.005 ----- -1.289 -3.428 -0.474 RESID 352 (V): -1.076 0.448 ----- -4.493 ----- 0.991 RESID 353 (F): 3.927 ----- ----- ----- ----- 1.209 RESID 354 (V): ----- -0.095 ----- -2.597 ----- ----- RESID 355 (G): 3.459 ----- ----- -4.187 ----- 0.995 RESID 356 (A): -0.669 -0.081 ----- -4.101 -3.470 -0.424 RESID 357 (L): 1.970 ----- ----- ----- ----- 0.641 RESID 359 (G): 7.978 ----- ----- ----- ----- -0.786 RESID 360 (M): 2.066 -0.227 ----- -1.191 -4.063 2.242 RESID 361 (L): -4.916 ----- ----- ----- -6.400 -0.601 RESID 362 (N): -1.322 ----- ----- ----- ----- -1.163 RESID 363 (A): -4.834 ----- ----- ----- -4.036 -0.349 RESID 364 (E): 2.388 -1.547 ----- -1.827 ----- -0.194 RESID 365 (A): -2.010 -0.733 ----- -2.524 -2.273 0.275 RESID 366 (L): -0.691 -0.461 ----- -2.445 ----- -0.376 RESID 367 (A): -4.083 -0.337 ----- -2.746 -2.478 0.107 RESID 368 (A): 1.357 -0.242 ----- -2.622 -3.908 0.400 RESID 369 (I): 0.731 -1.768 ----- -3.680 -2.861 -0.034 RESID 370 (L): -0.653 -0.421 ----- 0.703 ----- -0.429 RESID 371 (N): 5.615 -0.774 ----- 0.783 ----- 1.150 RESID 372 (D): 3.464 -0.388 ----- -0.660 ----- 0.577 RESID 373 (L): -4.219 -0.410 ----- -2.895 -3.448 -0.573 RESID 374 (F): -1.613 0.321 ----- -3.735 ----- 0.143 RESID 375 (G): 4.034 ----- ----- -3.728 ----- 0.465 RESID 376 (G): -6.966 ----- ----- 0.146 ----- -0.647 RESID 377 (V): 2.278 -0.558 ----- 2.174 -6.949 0.497 RESID 378 (V): 0.220 ----- ----- ----- ----- 0.895 RESID 379 (Y): 5.356 0.776 ----- -3.731 ----- -0.007 RESID 380 (A): 3.020 -0.286 ----- -2.627 -0.944 0.729 RESID 381 (G): 2.757 ----- ----- -3.574 ----- 0.900 RESID 382 (I): 3.356 ----- ----- ----- ----- 0.209 RESID 383 (D): 8.346 ----- ----- ----- ----- -0.074 RESID 384 (T): -4.571 0.586 ----- -5.455 ----- -0.455 RESID 385 (D): -3.199 ----- ----- ----- ----- 0.716 RESID 387 (H): 2.915 ----- ----- ----- ----- 0.422 RESID 388 (K): 1.191 -0.308 ----- -2.919 ----- 1.211 RESID 389 (Y): 2.394 ----- ----- ----- ----- 0.483 RESID 391 (I): -3.343 ----- ----- ----- ----- -0.402 RESID 392 (G): -0.682 ----- ----- -2.698 ----- -0.816 RESID 393 (S): -3.419 ----- ----- ----- ----- -0.584 RESID 394 (G): -0.071 ----- ----- ----- ----- 0.438 RESID 395 (R): -0.070 0.185 ----- -3.850 ----- 0.069 RESID 396 (V): 0.886 -0.017 ----- -2.766 -3.563 0.221 RESID 397 (T): 2.416 -0.566 ----- -1.601 -3.817 0.085 RESID 398 (F): 4.494 ----- ----- ----- ----- 0.025 RESID 399 (N): 0.865 -0.018 ----- -3.926 -3.953 0.733 RESID 400 (N): -4.970 ----- ----- ----- ----- -0.163 RESID 402 (R): 0.959 -0.157 ----- -1.230 -3.570 0.168 RESID 403 (S): 3.367 -0.672 ----- -1.435 ----- 0.680 RESID 404 (Y): -4.723 0.306 ----- -3.383 ----- -1.475 RESID 405 (L): 4.005 -0.311 ----- -1.419 -2.135 0.821 RESID 406 (K): 1.166 -0.066 ----- -1.129 -1.669 0.659 RESID 407 (A): 2.316 -1.582 ----- -3.296 -3.137 -0.113 RESID 408 (V): -1.964 -0.532 ----- -1.804 -3.056 0.234 RESID 409 (S): 1.965 -0.083 ----- -0.545 -3.240 0.438 RESID 410 (A): 1.991 0.010 ----- 0.386 -2.952 0.331 RESID 411 (A): -7.906 -0.184 ----- 3.391 -0.808 -0.331 RESID 412 (F): 1.420 1.264 ----- -4.619 ----- 1.403 RESID 413 (V): 1.576 ----- ----- ----- 0.904 1.183 RESID 414 (E): 5.637 ----- ----- ----- ----- 0.755 RESID 415 (I): 4.307 0.904 ----- -3.547 -1.564 0.781 RESID 416 (K): 2.785 -0.522 ----- -2.379 -5.493 0.963 RESID 417 (T): -2.693 0.240 ----- -4.754 0.989 -0.657 RESID 418 (T): -1.339 ----- ----- ----- ----- 0.075 RESID 419 (K): -0.842 -0.257 ----- -2.856 -2.136 -0.607 RESID 420 (F): -4.931 -0.059 ----- -3.250 ----- -1.082 RESID 421 (T): -5.192 0.157 ----- -2.789 -1.934 0.700 RESID 422 (K): 1.986 0.304 ----- -2.915 -2.098 0.501 RESID 423 (K): 11.115 0.277 ----- -1.537 -6.705 0.483 RESID 424 (V): 3.971 ----- ----- ----- ----- 0.724 RESID 425 (Q): 0.172 ----- ----- ----- ----- 0.165 RESID 426 (I): 4.028 ----- ----- ----- -2.228 0.089 RESID 427 (D): 0.664 0.361 ----- -2.467 -2.134 0.823 RESID 429 (Y): 2.845 ----- ----- ----- ----- -0.366 DATA CS_STAT_INFO N RMS: 3.873 ppm Count: 183 Average Difference: -1.414 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.534 ppm Count: 118 Average Difference: 0.169 +/- 0.509 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.822 ppm Count: 110 Average Difference: 2.312 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 3.391 ppm Count: 87 Average Difference: 2.916 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 183 Average Difference: -0.175 +/- 0.729 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 117.797 0.537 RESID 219 (T): HA 5.384 5.384 4.333 1.051 RESID 219 (T): CA 58.269 58.269 62.243 -3.974 RESID 219 (T): CB 68.806 68.806 69.046 -0.240 RESID 219 (T): H 8.421 8.421 8.103 0.318 RESID 220 (W): N 127.382 127.382 126.504 0.878 RESID 220 (W): HA 3.996 3.996 4.907 -0.911 RESID 220 (W): CA 55.000 55.000 55.987 -0.987 RESID 220 (W): H 9.133 9.133 8.029 1.104 RESID 221 (S): N 122.792 122.792 113.698 9.094 RESID 221 (S): HA 5.120 5.120 4.767 0.353 RESID 221 (S): CA 52.900 52.900 57.811 -4.911 RESID 221 (S): CB 61.927 61.927 66.013 -4.086 RESID 221 (S): H 7.618 7.618 8.391 -0.773 RESID 222 (G): N 110.643 110.643 110.504 0.139 RESID 222 (G): CA 42.152 42.152 46.334 -4.182 RESID 222 (G): H 6.147 6.147 9.126 -2.979 RESID 223 (Q): N 120.048 120.048 117.951 2.097 RESID 223 (Q): HA 4.341 4.341 4.319 0.022 RESID 223 (Q): CA 51.722 51.722 55.777 -4.055 RESID 223 (Q): CB 27.535 27.535 28.932 -1.397 RESID 223 (Q): H 8.162 8.162 8.820 -0.658 RESID 224 (L): N 125.262 125.262 122.982 2.280 RESID 224 (L): HA 4.482 4.482 4.782 -0.300 RESID 224 (L): CA 50.405 50.405 52.183 -1.778 RESID 224 (L): H 8.665 8.665 7.808 0.857 RESID 226 (P): HA 4.329 4.329 4.447 -0.118 RESID 226 (P): CA 59.760 59.760 63.191 -3.431 RESID 226 (P): CB 29.449 29.449 32.391 -2.942 RESID 227 (R): N 122.698 122.698 121.705 0.993 RESID 227 (R): CB 27.382 27.382 31.850 -4.468 RESID 227 (R): H 8.360 8.360 8.413 -0.053 RESID 228 (N): N 121.950 121.950 119.516 2.434 RESID 228 (N): CB 36.648 36.648 39.834 -3.186 RESID 228 (N): H 8.079 8.079 8.444 -0.365 RESID 229 (Y): N 122.445 122.445 115.872 6.573 RESID 229 (Y): H 8.097 8.097 7.738 0.359 RESID 232 (P): HA 4.058 4.058 3.494 0.564 RESID 232 (P): CA 60.250 60.250 62.646 -2.396 RESID 233 (I): N 121.786 121.786 115.222 6.564 RESID 233 (I): HA 3.912 3.912 4.357 -0.445 RESID 233 (I): CA 57.622 57.622 59.148 -1.526 RESID 233 (I): CB 36.481 36.481 40.819 -4.338 RESID 233 (I): H 7.155 7.155 7.861 -0.706 RESID 234 (Y): N 127.356 127.356 120.084 7.272 RESID 234 (Y): HA 5.236 5.236 5.001 0.235 RESID 234 (Y): CA 55.430 55.430 57.305 -1.875 RESID 234 (Y): H 9.224 9.224 8.169 1.055 RESID 235 (S): N 112.271 112.271 117.084 -4.813 RESID 235 (S): H 8.877 8.877 9.036 -0.159 RESID 236 (C): N 124.858 124.858 114.400 10.458 RESID 236 (C): HA 4.248 4.248 4.584 -0.336 RESID 236 (C): CA 59.670 59.670 57.641 2.029 RESID 236 (C): CB 25.062 25.062 26.441 -1.379 RESID 236 (C): H 8.948 8.948 7.908 1.040 RESID 237 (K): N 123.248 123.248 122.418 0.830 RESID 237 (K): HA 4.149 4.149 4.870 -0.721 RESID 237 (K): CA 52.165 52.165 55.226 -3.061 RESID 237 (K): H 8.363 8.363 7.393 0.970 RESID 238 (V): N 124.132 124.132 119.577 4.555 RESID 238 (V): H 9.080 9.080 8.280 0.800 RESID 239 (F): N 126.834 126.834 121.685 5.149 RESID 239 (F): H 7.575 7.575 8.641 -1.066 RESID 240 (L): N 128.660 128.660 125.143 3.517 RESID 240 (L): HA 5.082 5.082 4.932 0.150 RESID 240 (L): CA 49.530 49.530 53.201 -3.671 RESID 240 (L): CB 41.377 41.377 45.715 -4.338 RESID 240 (L): H 7.990 7.990 7.593 0.397 RESID 241 (G): N 108.701 108.701 110.547 -1.846 RESID 241 (G): CA 42.102 42.102 44.121 -2.019 RESID 241 (G): H 8.998 8.998 8.035 0.963 RESID 242 (G): N 114.200 114.200 107.040 7.160 RESID 242 (G): H 8.149 8.149 8.110 0.039 RESID 243 (V): N 114.096 114.096 117.422 -3.326 RESID 243 (V): H 7.185 7.185 7.654 -0.469 RESID 245 (W): N 122.000 122.000 118.936 3.064 RESID 245 (W): H 7.841 7.841 7.215 0.626 RESID 246 (D): N 115.729 115.729 119.873 -4.144 RESID 246 (D): H 8.175 8.175 8.550 -0.375 RESID 247 (I): N 123.227 123.227 116.350 6.877 RESID 247 (I): HA 4.173 4.173 4.245 -0.072 RESID 247 (I): CA 56.390 56.390 61.219 -4.829 RESID 247 (I): H 7.183 7.183 7.585 -0.402 RESID 248 (T): N 111.824 111.824 110.588 1.236 RESID 248 (T): H 7.081 7.081 7.939 -0.858 RESID 249 (E): N 122.568 122.568 119.525 3.043 RESID 249 (E): H 9.388 9.388 8.957 0.431 RESID 250 (A): N 120.003 120.003 121.893 -1.890 RESID 250 (A): HA 4.114 4.114 4.190 -0.076 RESID 250 (A): CA 52.160 52.160 54.124 -1.964 RESID 250 (A): CB 15.232 15.232 18.300 -3.068 RESID 250 (A): H 8.553 8.553 7.462 1.091 RESID 251 (G): N 106.716 106.716 106.444 0.272 RESID 251 (G): H 7.876 7.876 8.117 -0.241 RESID 252 (L): N 124.802 124.802 117.987 6.815 RESID 252 (L): HA 4.080 4.080 4.247 -0.167 RESID 252 (L): CA 56.032 56.032 56.276 -0.244 RESID 252 (L): CB 39.480 39.480 41.316 -1.836 RESID 252 (L): H 8.174 8.174 7.377 0.797 RESID 253 (V): N 121.300 121.300 118.173 3.127 RESID 253 (V): HA 3.522 3.522 3.852 -0.330 RESID 253 (V): CA 64.731 64.731 64.482 0.249 RESID 253 (V): CB 28.747 28.747 31.596 -2.849 RESID 253 (V): H 8.880 8.880 7.417 1.463 RESID 254 (N): N 116.340 116.340 115.458 0.882 RESID 254 (N): HA 4.308 4.308 4.844 -0.536 RESID 254 (N): CA 53.290 53.290 54.656 -1.366 RESID 254 (N): CB 35.320 35.320 39.886 -4.566 RESID 254 (N): H 8.499 8.499 7.582 0.917 RESID 255 (T): N 115.397 115.397 115.738 -0.341 RESID 255 (T): HA 3.875 3.875 4.166 -0.291 RESID 255 (T): CA 63.700 63.700 63.022 0.678 RESID 255 (T): CB 66.312 66.312 68.321 -2.009 RESID 255 (T): H 7.574 7.574 7.417 0.157 RESID 256 (F): N 115.046 115.046 118.838 -3.792 RESID 256 (F): HA 3.912 3.912 4.649 -0.737 RESID 256 (F): CA 57.800 57.800 56.152 1.648 RESID 256 (F): CB 37.757 37.757 40.242 -2.485 RESID 256 (F): H 7.699 7.699 7.298 0.401 RESID 257 (R): N 121.296 121.296 121.395 -0.099 RESID 257 (R): H 8.681 8.681 7.887 0.794 RESID 258 (V): N 116.546 116.546 119.200 -2.654 RESID 258 (V): HA 3.845 3.845 4.545 -0.700 RESID 258 (V): CA 60.390 60.390 59.989 0.401 RESID 258 (V): CB 27.726 27.726 33.728 -6.002 RESID 258 (V): H 6.883 6.883 8.002 -1.119 RESID 259 (F): N 119.602 119.602 117.779 1.823 RESID 259 (F): H 7.684 7.684 8.266 -0.582 RESID 260 (G): N 110.406 110.406 108.871 1.535 RESID 260 (G): H 7.697 7.697 7.239 0.458 RESID 261 (S): N 113.212 113.212 117.747 -4.535 RESID 261 (S): HA 4.345 4.345 4.472 -0.127 RESID 261 (S): CA 57.250 57.250 57.702 -0.452 RESID 261 (S): CB 60.450 60.450 62.174 -1.724 RESID 261 (S): H 8.055 8.055 8.548 -0.493 RESID 262 (L): N 123.927 123.927 123.541 0.386 RESID 262 (L): H 8.198 8.198 7.528 0.670 RESID 263 (S): N 114.000 114.000 122.562 -8.562 RESID 263 (S): CB 63.076 63.076 66.537 -3.461 RESID 263 (S): H 8.140 8.140 8.227 -0.087 RESID 264 (V): N 120.126 120.126 121.212 -1.086 RESID 264 (V): CB 31.628 31.628 34.314 -2.686 RESID 264 (V): H 8.553 8.553 8.439 0.114 RESID 265 (E): N 123.514 123.514 127.275 -3.761 RESID 265 (E): HA 4.422 4.422 4.956 -0.534 RESID 265 (E): CA 51.700 51.700 55.197 -3.497 RESID 265 (E): CB 31.202 31.202 33.633 -2.431 RESID 265 (E): H 8.861 8.861 8.374 0.487 RESID 268 (G): N 112.592 112.592 109.881 2.711 RESID 268 (G): H 8.896 8.896 7.927 0.969 RESID 269 (K): N 126.481 126.481 120.154 6.327 RESID 269 (K): H 7.894 7.894 8.364 -0.470 RESID 270 (D): N 115.400 115.400 121.769 -6.369 RESID 270 (D): H 8.089 8.089 8.476 -0.387 RESID 271 (G): N 109.648 109.648 108.031 1.617 RESID 271 (G): H 7.611 7.611 7.795 -0.183 RESID 273 (H): N 116.400 116.400 116.946 -0.546 RESID 273 (H): H 8.380 8.380 7.721 0.659 RESID 275 (R): N 119.450 119.450 118.263 1.187 RESID 275 (R): H 8.495 8.495 8.250 0.245 RESID 276 (C): N 117.181 117.181 115.836 1.345 RESID 276 (C): H 7.753 7.753 8.830 -1.077 RESID 281 (Y): N 116.558 116.558 119.013 -2.455 RESID 281 (Y): HA 5.293 5.293 4.627 0.666 RESID 281 (Y): CA 52.922 52.922 56.184 -3.262 RESID 281 (Y): H 7.075 7.075 7.957 -0.882 RESID 282 (V): N 111.700 111.700 113.274 -1.574 RESID 282 (V): CB 33.442 33.442 34.607 -1.165 RESID 282 (V): H 7.955 7.955 8.703 -0.748 RESID 283 (Y): N 116.199 116.199 117.220 -1.021 RESID 283 (Y): H 8.912 8.912 7.958 0.954 RESID 284 (L): N 120.900 120.900 120.249 0.651 RESID 284 (L): HA 4.508 4.508 4.799 -0.291 RESID 284 (L): CA 49.870 49.870 54.324 -4.454 RESID 284 (L): H 8.668 8.668 8.395 0.273 RESID 285 (V): N 122.632 122.632 124.762 -2.130 RESID 285 (V): HA 4.139 4.139 5.326 -1.187 RESID 285 (V): CA 58.218 58.218 59.624 -1.406 RESID 285 (V): CB 28.092 28.092 35.202 -7.110 RESID 285 (V): H 8.575 8.575 8.061 0.514 RESID 286 (F): N 128.106 128.106 123.556 4.550 RESID 286 (F): HA 4.171 4.171 5.329 -1.158 RESID 286 (F): CA 56.000 56.000 54.748 1.252 RESID 286 (F): H 8.610 8.610 9.264 -0.654 RESID 287 (E): N 119.800 119.800 121.765 -1.965 RESID 287 (E): HA 4.090 4.090 4.220 -0.130 RESID 287 (E): CA 56.142 56.142 56.473 -0.331 RESID 287 (E): H 7.854 7.854 8.925 -1.071 RESID 288 (L): N 116.900 116.900 119.861 -2.961 RESID 288 (L): HA 4.818 4.818 4.443 0.375 RESID 288 (L): CA 50.210 50.210 53.222 -3.012 RESID 288 (L): CB 42.609 42.609 42.711 -0.102 RESID 288 (L): H 8.291 8.291 7.249 1.042 RESID 289 (E): N 126.644 126.644 125.321 1.323 RESID 289 (E): H 8.656 8.656 8.799 -0.143 RESID 290 (K): N 117.548 117.548 118.008 -0.460 RESID 290 (K): HA 3.893 3.893 4.170 -0.277 RESID 290 (K): CA 56.357 56.357 58.677 -2.320 RESID 290 (K): CB 28.819 28.819 31.887 -3.068 RESID 290 (K): H 8.275 8.275 8.177 0.098 RESID 291 (S): N 116.897 116.897 113.912 2.985 RESID 291 (S): HA 4.131 4.131 4.360 -0.229 RESID 291 (S): CA 58.695 58.695 59.525 -0.830 RESID 291 (S): CB 59.914 59.914 62.729 -2.815 RESID 291 (S): H 7.528 7.528 7.753 -0.225 RESID 292 (V): N 121.084 121.084 122.914 -1.830 RESID 292 (V): HA 2.700 2.700 3.635 -0.935 RESID 292 (V): CA 63.529 63.529 66.163 -2.634 RESID 292 (V): CB 28.669 28.669 31.531 -2.862 RESID 292 (V): H 7.042 7.042 7.237 -0.195 RESID 293 (R): N 116.900 116.900 118.207 -1.307 RESID 293 (R): HA 3.499 3.499 4.144 -0.645 RESID 293 (R): CA 56.970 56.970 58.968 -1.998 RESID 293 (R): H 6.876 6.876 7.619 -0.743 RESID 294 (S): N 116.148 116.148 115.062 1.086 RESID 294 (S): HA 4.063 4.063 4.209 -0.146 RESID 294 (S): CA 59.337 59.337 60.684 -1.347 RESID 294 (S): CB 59.642 59.642 63.084 -3.442 RESID 294 (S): H 7.923 7.923 7.603 0.320 RESID 295 (L): N 125.448 125.448 123.728 1.720 RESID 295 (L): HA 2.742 2.742 3.958 -1.216 RESID 295 (L): CA 54.698 54.698 57.699 -3.001 RESID 295 (L): H 7.576 7.576 7.655 -0.079 RESID 296 (L): N 118.225 118.225 115.837 2.388 RESID 296 (L): HA 3.675 3.675 3.627 0.048 RESID 296 (L): CA 55.348 55.348 56.669 -1.321 RESID 296 (L): CB 37.108 37.108 41.276 -4.168 RESID 296 (L): H 7.953 7.953 7.864 0.089 RESID 297 (Q): N 117.315 117.315 116.866 0.449 RESID 297 (Q): HA 4.134 4.134 4.256 -0.122 RESID 297 (Q): CA 55.191 55.191 57.220 -2.029 RESID 297 (Q): CB 25.770 25.770 29.343 -3.572 RESID 297 (Q): H 7.536 7.536 7.437 0.099 RESID 298 (A): N 121.536 121.536 121.514 0.022 RESID 298 (A): CB 17.410 17.410 19.141 -1.731 RESID 298 (A): H 7.551 7.551 7.388 0.163 RESID 299 (C): N 117.653 117.653 117.200 0.453 RESID 299 (C): HA 4.925 4.925 4.489 0.436 RESID 299 (C): CA 58.130 58.130 59.809 -1.679 RESID 299 (C): H 7.363 7.363 7.648 -0.285 RESID 300 (S): N 117.954 117.954 116.370 1.584 RESID 300 (S): CB 61.684 61.684 64.320 -2.636 RESID 300 (S): H 9.465 9.465 8.887 0.578 RESID 301 (H): N 121.011 121.011 117.732 3.279 RESID 301 (H): HA 5.190 5.190 4.331 0.859 RESID 301 (H): CA 51.525 51.525 57.998 -6.473 RESID 301 (H): CB 28.152 28.152 29.769 -1.617 RESID 301 (H): H 8.473 8.473 8.589 -0.116 RESID 302 (D): N 125.100 125.100 120.670 4.430 RESID 302 (D): HA 4.946 4.946 5.131 -0.185 RESID 302 (D): CA 48.400 48.400 52.414 -4.014 RESID 302 (D): H 8.563 8.563 8.446 0.117 RESID 303 (P): HA 4.367 4.367 3.869 0.498 RESID 303 (P): CA 60.848 60.848 64.372 -3.524 RESID 303 (P): CB 29.155 29.155 32.390 -3.235 RESID 304 (L): N 120.422 120.422 111.431 8.991 RESID 304 (L): HA 4.338 4.338 5.234 -0.896 RESID 304 (L): CA 51.870 51.870 53.216 -1.346 RESID 304 (L): CB 38.919 38.919 44.056 -5.137 RESID 304 (L): H 8.175 8.175 7.292 0.883 RESID 305 (S): N 117.246 117.246 114.303 2.943 RESID 305 (S): HA 4.715 4.715 4.981 -0.266 RESID 305 (S): CA 53.348 53.348 55.268 -1.920 RESID 305 (S): CB 60.952 60.952 65.144 -4.192 RESID 305 (S): H 7.623 7.623 8.304 -0.681 RESID 306 (P): HA 4.383 4.383 4.377 0.006 RESID 306 (P): CA 61.600 61.600 64.601 -3.001 RESID 307 (D): N 117.600 117.600 115.254 2.346 RESID 307 (D): CB 38.085 38.085 39.983 -1.897 RESID 307 (D): H 8.037 8.037 7.618 0.419 RESID 308 (G): N 108.884 108.884 107.595 1.289 RESID 308 (G): CA 43.457 43.457 45.252 -1.795 RESID 308 (G): H 8.048 8.048 8.048 0.000 RESID 309 (L): N 121.171 121.171 122.046 -0.875 RESID 309 (L): HA 4.274 4.274 4.534 -0.260 RESID 309 (L): CA 52.332 52.332 55.902 -3.570 RESID 309 (L): CB 39.307 39.307 43.282 -3.975 RESID 309 (L): H 7.784 7.784 8.195 -0.411 RESID 310 (S): N 116.539 116.539 118.647 -2.108 RESID 310 (S): CB 61.110 61.110 64.529 -3.419 RESID 310 (S): H 8.113 8.113 8.369 -0.256 RESID 311 (E): N 122.500 122.500 122.453 0.047 RESID 311 (E): CB 29.670 29.670 32.346 -2.676 RESID 311 (E): H 8.009 8.009 8.239 -0.230 RESID 312 (Y): N 123.100 123.100 115.758 7.342 RESID 312 (Y): CB 37.665 37.665 42.517 -4.852 RESID 312 (Y): H 8.748 8.748 8.044 0.704 RESID 313 (Y): N 119.730 119.730 117.017 2.713 RESID 313 (Y): HA 5.123 5.123 5.705 -0.582 RESID 313 (Y): CA 54.449 54.449 56.952 -2.502 RESID 313 (Y): H 8.811 8.811 8.482 0.329 RESID 314 (F): N 126.002 126.002 120.130 5.872 RESID 314 (F): HA 5.620 5.620 5.020 0.600 RESID 314 (F): CA 54.201 54.201 56.465 -2.264 RESID 314 (F): H 9.727 9.727 9.346 0.381 RESID 315 (K): N 127.309 127.309 116.768 10.541 RESID 315 (K): HA 4.969 4.969 4.540 0.429 RESID 315 (K): CA 54.109 54.109 54.689 -0.580 RESID 315 (K): CB 30.222 30.222 34.577 -4.355 RESID 315 (K): H 7.469 7.469 6.740 0.729 RESID 316 (M): N 121.800 121.800 120.031 1.769 RESID 316 (M): CB 33.995 33.995 33.052 0.943 RESID 316 (M): H 8.817 8.817 8.745 0.072 RESID 317 (S): N 115.618 115.618 112.508 3.110 RESID 317 (S): CB 63.152 63.152 63.935 -0.783 RESID 317 (S): H 8.276 8.276 7.611 0.665 RESID 318 (S): N 119.200 119.200 118.380 0.820 RESID 318 (S): H 8.840 8.840 8.745 0.095 RESID 320 (R): N 116.202 116.202 118.294 -2.092 RESID 320 (R): H 8.697 8.697 7.988 0.709 RESID 321 (M): N 119.706 119.706 119.289 0.417 RESID 321 (M): H 7.721 7.721 7.508 0.213 RESID 322 (R): N 123.600 123.600 122.047 1.553 RESID 322 (R): H 8.328 8.328 8.299 0.029 RESID 323 (C): N 119.548 119.548 117.534 2.014 RESID 323 (C): CB 24.335 24.335 29.835 -5.500 RESID 323 (C): H 8.367 8.367 8.210 0.157 RESID 324 (K): N 126.978 126.978 120.997 5.981 RESID 324 (K): H 8.793 8.793 7.856 0.937 RESID 325 (E): N 127.285 127.285 118.544 8.741 RESID 325 (E): CB 27.389 27.389 33.253 -5.864 RESID 325 (E): H 8.719 8.719 8.390 0.329 RESID 326 (V): N 125.033 125.033 116.857 8.176 RESID 326 (V): CB 30.757 30.757 34.516 -3.759 RESID 326 (V): H 9.116 9.116 8.967 0.149 RESID 327 (Q): N 127.269 127.269 124.358 2.911 RESID 327 (Q): H 9.029 9.029 8.502 0.527 RESID 328 (V): N 129.617 129.617 125.601 4.016 RESID 328 (V): H 8.508 8.508 8.486 0.022 RESID 329 (I): N 128.097 128.097 125.692 2.405 RESID 329 (I): H 9.663 9.663 8.392 1.271 RESID 331 (W): N 123.064 123.064 119.435 3.629 RESID 331 (W): HA 5.046 5.046 5.066 -0.020 RESID 331 (W): CA 53.750 53.750 55.755 -2.005 RESID 331 (W): H 10.482 10.482 7.967 2.515 RESID 332 (V): N 129.373 129.373 119.845 9.528 RESID 332 (V): CB 29.625 29.625 32.932 -3.307 RESID 332 (V): H 8.063 8.063 7.368 0.695 RESID 333 (L): N 125.700 125.700 120.287 5.413 RESID 333 (L): HA 4.261 4.261 4.634 -0.373 RESID 333 (L): CA 55.470 55.470 55.874 -0.404 RESID 333 (L): CB 37.775 37.775 42.925 -5.150 RESID 333 (L): H 8.566 8.566 8.287 0.279 RESID 334 (A): N 120.005 120.005 120.533 -0.528 RESID 334 (A): HA 4.200 4.200 4.205 -0.005 RESID 334 (A): CA 51.110 51.110 52.395 -1.285 RESID 334 (A): CB 16.167 16.167 18.915 -2.748 RESID 334 (A): H 7.826 7.826 7.488 0.338 RESID 335 (D): N 117.195 117.195 117.041 0.154 RESID 335 (D): HA 4.846 4.846 4.665 0.181 RESID 335 (D): CA 52.488 52.488 54.110 -1.622 RESID 335 (D): H 7.861 7.861 8.093 -0.232 RESID 336 (S): N 113.040 113.040 114.951 -1.911 RESID 336 (S): H 7.853 7.853 8.555 -0.702 RESID 337 (N): N 118.343 118.343 115.603 2.740 RESID 337 (N): HA 5.330 5.330 4.874 0.456 RESID 337 (N): CA 50.805 50.805 52.504 -1.699 RESID 337 (N): CB 41.407 41.407 41.091 0.316 RESID 337 (N): H 7.525 7.525 7.625 -0.100 RESID 338 (F): N 122.448 122.448 119.903 2.545 RESID 338 (F): H 8.724 8.724 8.149 0.575 RESID 339 (V): N 126.881 126.881 119.912 6.969 RESID 339 (V): HA 4.195 4.195 4.197 -0.002 RESID 339 (V): CA 57.661 57.661 60.992 -3.331 RESID 339 (V): CB 30.345 30.345 34.376 -4.031 RESID 339 (V): H 7.794 7.794 7.228 0.566 RESID 340 (R): N 126.400 126.400 124.749 1.651 RESID 340 (R): HA 3.899 3.899 4.466 -0.567 RESID 340 (R): CA 54.569 54.569 56.667 -2.098 RESID 340 (R): CB 28.289 28.289 30.618 -2.329 RESID 340 (R): H 7.833 7.833 8.666 -0.833 RESID 341 (S): N 112.478 112.478 113.534 -1.056 RESID 341 (S): HA 4.907 4.907 4.770 0.137 RESID 341 (S): CA 52.023 52.023 55.718 -3.695 RESID 341 (S): CB 61.610 61.610 64.802 -3.192 RESID 341 (S): H 7.537 7.537 7.327 0.210 RESID 345 (R): N 122.576 122.576 119.972 2.604 RESID 345 (R): H 8.180 8.180 8.140 0.040 RESID 346 (L): N 126.176 126.176 120.776 5.400 RESID 346 (L): H 8.411 8.411 8.336 0.075 RESID 347 (D): N 124.937 124.937 120.448 4.489 RESID 347 (D): CB 39.757 39.757 43.786 -4.029 RESID 347 (D): H 7.634 7.634 8.686 -1.052 RESID 348 (P): HA 4.120 4.120 4.367 -0.247 RESID 348 (P): CA 62.360 62.360 64.427 -2.067 RESID 349 (S): N 113.720 113.720 114.085 -0.365 RESID 349 (S): H 8.389 8.389 8.046 0.343 RESID 350 (R): N 120.114 120.114 118.089 2.025 RESID 350 (R): HA 3.772 3.772 3.373 0.399 RESID 350 (R): CA 51.939 51.939 54.550 -2.611 RESID 350 (R): H 7.306 7.306 7.246 0.060 RESID 351 (T): N 118.442 118.442 115.711 2.731 RESID 351 (T): HA 5.619 5.619 5.653 -0.034 RESID 351 (T): CA 58.642 58.642 61.767 -3.125 RESID 351 (T): CB 67.600 67.600 71.807 -4.207 RESID 351 (T): H 7.276 7.276 7.249 0.027 RESID 352 (V): N 118.248 118.248 123.399 -5.151 RESID 352 (V): HA 5.175 5.175 4.588 0.587 RESID 352 (V): CA 55.892 55.892 61.329 -5.437 RESID 352 (V): H 9.495 9.495 8.452 1.043 RESID 353 (F): N 124.616 124.616 121.091 3.525 RESID 353 (F): H 9.381 9.381 8.283 1.098 RESID 354 (V): HA 5.104 5.104 5.432 -0.328 RESID 354 (V): CA 56.543 56.543 59.656 -3.113 RESID 355 (G): N 112.710 112.710 107.868 4.842 RESID 355 (G): CA 40.406 40.406 45.894 -5.488 RESID 355 (G): H 9.012 9.012 8.022 0.990 RESID 356 (A): N 119.300 119.300 120.707 -1.407 RESID 356 (A): HA 3.959 3.959 4.658 -0.699 RESID 356 (A): CA 49.400 49.400 51.927 -2.527 RESID 356 (A): CB 14.300 14.300 21.317 -7.017 RESID 356 (A): H 7.998 7.998 8.227 -0.229 RESID 357 (L): N 114.800 114.800 118.982 -4.182 RESID 357 (L): H 7.962 7.962 8.917 -0.955 RESID 359 (G): N 114.952 114.952 108.416 6.536 RESID 359 (G): H 7.556 7.556 8.251 -0.695 RESID 360 (M): N 119.359 119.359 120.697 -1.338 RESID 360 (M): HA 4.337 4.337 4.217 0.120 RESID 360 (M): CA 53.752 53.752 55.811 -2.059 RESID 360 (M): CB 30.409 30.409 31.371 -0.962 RESID 360 (M): H 9.692 9.692 7.781 1.911 RESID 361 (L): N 119.186 119.186 126.416 -7.230 RESID 361 (L): CB 39.539 39.539 45.442 -5.903 RESID 361 (L): H 7.633 7.633 7.737 -0.104 RESID 362 (N): N 117.597 117.597 117.159 0.438 RESID 362 (N): H 7.218 7.218 8.359 -1.141 RESID 363 (A): N 122.151 122.151 124.836 -2.685 RESID 363 (A): CB 14.887 14.887 18.852 -3.965 RESID 363 (A): H 8.429 8.429 8.591 -0.162 RESID 364 (E): N 119.550 119.550 118.436 1.114 RESID 364 (E): HA 2.838 2.838 4.085 -1.247 RESID 364 (E): CA 56.330 56.330 58.757 -2.427 RESID 364 (E): H 8.265 8.265 8.603 -0.338 RESID 365 (A): N 121.100 121.100 122.006 -0.906 RESID 365 (A): HA 3.615 3.615 4.287 -0.672 RESID 365 (A): CA 52.070 52.070 54.696 -2.626 RESID 365 (A): CB 16.505 16.505 18.542 -2.037 RESID 365 (A): H 7.903 7.903 7.559 0.344 RESID 366 (L): N 118.209 118.209 118.624 -0.415 RESID 366 (L): HA 3.612 3.612 4.126 -0.514 RESID 366 (L): CA 54.908 54.908 57.302 -2.394 RESID 366 (L): H 7.925 7.925 7.605 0.320 RESID 367 (A): N 117.850 117.850 121.198 -3.348 RESID 367 (A): HA 3.609 3.609 4.012 -0.403 RESID 367 (A): CA 52.150 52.150 54.623 -2.473 RESID 367 (A): CB 15.657 15.657 18.224 -2.567 RESID 367 (A): H 8.063 8.063 7.918 0.145 RESID 368 (A): N 121.249 121.249 120.438 0.811 RESID 368 (A): HA 3.794 3.794 4.143 -0.349 RESID 368 (A): CA 52.158 52.158 55.030 -2.872 RESID 368 (A): CB 14.928 14.928 19.150 -4.222 RESID 368 (A): H 7.859 7.859 7.635 0.224 RESID 369 (I): N 119.144 119.144 113.810 5.334 RESID 369 (I): HA 2.418 2.418 4.066 -1.648 RESID 369 (I): CA 61.692 61.692 64.274 -2.582 RESID 369 (I): CB 35.390 35.390 38.305 -2.915 RESID 369 (I): H 7.882 7.882 7.552 0.330 RESID 370 (L): N 116.000 116.000 120.647 -4.647 RESID 370 (L): HA 4.026 4.026 4.255 -0.229 RESID 370 (L): CA 56.252 56.252 57.344 -1.092 RESID 370 (L): H 7.531 7.531 7.836 -0.305 RESID 371 (N): N 121.900 121.900 117.520 4.380 RESID 371 (N): HA 4.272 4.272 4.710 -0.438 RESID 371 (N): CA 54.920 54.920 55.281 -0.361 RESID 371 (N): H 8.794 8.794 7.775 1.019 RESID 372 (D): N 122.226 122.226 120.297 1.929 RESID 372 (D): HA 4.380 4.380 4.782 -0.402 RESID 372 (D): CA 54.500 54.500 55.609 -1.109 RESID 372 (D): H 8.433 8.433 7.787 0.646 RESID 373 (L): N 116.136 116.136 119.997 -3.861 RESID 373 (L): HA 3.952 3.952 4.347 -0.395 RESID 373 (L): CA 54.000 54.000 56.894 -2.894 RESID 373 (L): CB 39.214 39.214 42.513 -3.299 RESID 373 (L): H 7.160 7.160 7.903 -0.743 RESID 374 (F): N 115.300 115.300 114.896 0.404 RESID 374 (F): HA 4.925 4.925 4.484 0.441 RESID 374 (F): CA 54.500 54.500 58.182 -3.683 RESID 374 (F): H 8.226 8.226 7.618 0.608 RESID 375 (G): N 111.513 111.513 107.998 3.515 RESID 375 (G): CA 41.450 41.450 45.388 -3.938 RESID 375 (G): H 8.214 8.214 7.788 0.426 RESID 376 (G): N 99.931 99.931 106.095 -6.164 RESID 376 (G): CA 44.427 44.427 45.192 -0.765 RESID 376 (G): H 7.809 7.809 8.542 -0.733 RESID 377 (V): N 120.948 120.948 120.692 0.256 RESID 377 (V): HA 3.697 3.697 3.419 0.278 RESID 377 (V): CA 62.352 62.352 63.930 -1.578 RESID 377 (V): CB 28.975 28.975 32.047 -3.072 RESID 377 (V): H 8.179 8.179 7.246 0.933 RESID 378 (V): N 120.500 120.500 118.181 2.319 RESID 378 (V): H 8.721 8.721 8.424 0.297 RESID 379 (Y): N 123.515 123.515 119.552 3.963 RESID 379 (Y): HA 5.329 5.329 4.594 0.735 RESID 379 (Y): CA 54.013 54.013 57.868 -3.855 RESID 379 (Y): H 7.413 7.413 7.504 -0.091 RESID 380 (A): N 129.080 129.080 125.008 4.072 RESID 380 (A): HA 4.854 4.854 5.207 -0.353 RESID 380 (A): CA 47.930 47.930 49.975 -2.045 RESID 380 (A): CB 21.496 21.496 22.823 -1.327 RESID 380 (A): H 8.189 8.189 7.404 0.785 RESID 381 (G): N 108.093 108.093 105.731 2.362 RESID 381 (G): CA 41.262 41.262 45.784 -4.522 RESID 381 (G): H 8.743 8.743 7.933 0.810 RESID 382 (I): N 123.100 123.100 113.701 9.399 RESID 382 (I): H 8.726 8.726 7.921 0.805 RESID 383 (D): N 129.873 129.873 119.008 10.865 RESID 383 (D): H 8.971 8.971 8.282 0.689 RESID 384 (T): N 110.846 110.846 113.716 -2.870 RESID 384 (T): HA 5.063 5.063 4.604 0.459 RESID 384 (T): CA 56.470 56.470 60.857 -4.387 RESID 384 (T): H 8.108 8.108 8.586 -0.478 RESID 385 (D): N 122.048 122.048 122.336 -0.288 RESID 385 (D): H 8.836 8.836 8.582 0.254 RESID 387 (H): N 120.392 120.392 116.355 4.037 RESID 387 (H): H 8.312 8.312 7.327 0.985 RESID 388 (K): N 120.498 120.498 119.622 0.876 RESID 388 (K): HA 3.817 3.817 4.561 -0.744 RESID 388 (K): CA 54.250 54.250 55.204 -0.954 RESID 388 (K): H 8.883 8.883 8.892 -0.009 RESID 389 (Y): N 122.538 122.538 118.880 3.658 RESID 389 (Y): H 8.160 8.160 7.990 0.170 RESID 391 (I): N 113.417 113.417 119.071 -5.654 RESID 391 (I): H 7.618 7.618 7.570 0.048 RESID 392 (G): N 111.945 111.945 107.726 4.219 RESID 392 (G): CA 42.598 42.598 44.987 -2.389 RESID 392 (G): H 7.930 7.930 7.155 0.775 RESID 393 (S): N 113.089 113.089 119.987 -6.898 RESID 393 (S): H 7.196 7.196 7.523 -0.327 RESID 394 (G): N 108.600 108.600 112.750 -4.150 RESID 394 (G): H 8.746 8.746 8.182 0.564 RESID 395 (R): N 120.260 120.260 119.981 0.279 RESID 395 (R): HA 5.564 5.564 5.232 0.332 RESID 395 (R): CA 51.600 51.600 55.374 -3.774 RESID 395 (R): H 9.139 9.139 8.667 0.472 RESID 396 (V): N 120.090 120.090 120.236 -0.146 RESID 396 (V): HA 4.788 4.788 4.949 -0.161 RESID 396 (V): CA 58.000 58.000 60.298 -2.298 RESID 396 (V): CB 32.857 32.857 36.807 -3.950 RESID 396 (V): H 8.423 8.423 8.701 -0.278 RESID 397 (T): N 124.606 124.606 121.907 2.699 RESID 397 (T): HA 4.985 4.985 5.686 -0.701 RESID 397 (T): CA 60.002 60.002 61.096 -1.094 RESID 397 (T): CB 67.882 67.882 71.908 -4.026 RESID 397 (T): H 8.805 8.805 8.653 0.152 RESID 398 (F): N 126.100 126.100 121.480 4.620 RESID 398 (F): H 8.785 8.785 8.195 0.590 RESID 399 (N): N 117.163 117.163 117.130 0.033 RESID 399 (N): HA 4.774 4.774 4.698 0.076 RESID 399 (N): CA 49.092 49.092 53.249 -4.157 RESID 399 (N): CB 35.667 35.667 39.491 -3.824 RESID 399 (N): H 9.829 9.829 8.762 1.067 RESID 400 (N): N 112.800 112.800 116.027 -3.227 RESID 400 (N): H 7.463 7.463 7.612 -0.149 RESID 402 (R): N 121.748 121.748 119.316 2.432 RESID 402 (R): HA 3.973 3.973 4.123 -0.150 RESID 402 (R): CA 57.435 57.435 58.049 -0.614 RESID 402 (R): CB 26.349 26.349 29.732 -3.382 RESID 402 (R): H 8.229 8.229 7.941 0.288 RESID 403 (S): N 118.948 118.948 115.162 3.786 RESID 403 (S): HA 3.851 3.851 3.254 0.597 RESID 403 (S): CA 60.250 60.250 60.689 -0.439 RESID 403 (S): H 8.802 8.802 8.075 0.727 RESID 404 (Y): N 119.114 119.114 122.849 -3.735 RESID 404 (Y): HA 3.098 3.098 2.944 0.154 RESID 404 (Y): CA 57.900 57.900 60.943 -3.043 RESID 404 (Y): H 6.273 6.273 7.225 -0.952 RESID 405 (L): N 118.922 118.922 116.235 2.687 RESID 405 (L): HA 3.601 3.601 3.634 -0.033 RESID 405 (L): CA 54.392 54.392 56.598 -2.206 RESID 405 (L): CB 38.557 38.557 40.650 -2.093 RESID 405 (L): H 8.370 8.370 7.378 0.992 RESID 406 (K): N 121.677 121.677 119.097 2.580 RESID 406 (K): HA 3.770 3.770 3.862 -0.092 RESID 406 (K): CA 56.578 56.578 58.723 -2.145 RESID 406 (K): CB 29.777 29.777 31.695 -1.918 RESID 406 (K): H 8.067 8.067 7.181 0.886 RESID 407 (A): N 124.032 124.032 122.265 1.767 RESID 407 (A): HA 2.489 2.489 4.148 -1.659 RESID 407 (A): CA 51.700 51.700 54.820 -3.120 RESID 407 (A): CB 15.627 15.627 18.673 -3.046 RESID 407 (A): H 7.057 7.057 7.077 -0.020 RESID 408 (V): N 114.114 114.114 112.738 1.376 RESID 408 (V): HA 3.221 3.221 3.754 -0.533 RESID 408 (V): CA 62.780 62.780 64.745 -1.965 RESID 408 (V): CB 28.727 28.727 30.848 -2.121 RESID 408 (V): H 7.564 7.564 7.245 0.319 RESID 409 (S): N 114.964 114.964 112.241 2.723 RESID 409 (S): HA 4.128 4.128 4.381 -0.253 RESID 409 (S): CA 58.000 58.000 57.671 0.329 RESID 409 (S): CB 60.300 60.300 63.332 -3.032 RESID 409 (S): H 7.828 7.828 7.428 0.400 RESID 410 (A): N 124.700 124.700 122.662 2.038 RESID 410 (A): HA 4.186 4.186 3.981 0.205 RESID 410 (A): CA 52.140 52.140 51.170 0.970 RESID 410 (A): CB 16.259 16.259 20.210 -3.951 RESID 410 (A): H 7.578 7.578 7.230 0.348 RESID 411 (A): N 114.795 114.795 121.906 -7.111 RESID 411 (A): HA 3.994 3.994 4.081 -0.087 RESID 411 (A): CA 54.810 54.810 51.920 2.890 RESID 411 (A): CB 16.048 16.048 19.221 -3.173 RESID 411 (A): H 7.303 7.303 7.037 0.266 RESID 412 (F): N 119.797 119.797 122.553 -2.756 RESID 412 (F): HA 5.575 5.575 4.797 0.778 RESID 412 (F): CA 53.941 53.941 56.384 -2.443 RESID 412 (F): H 9.102 9.102 8.172 0.930 RESID 413 (V): N 118.100 118.100 116.553 1.547 RESID 413 (V): CB 33.457 33.457 32.532 0.925 RESID 413 (V): H 8.431 8.431 7.515 0.916 RESID 414 (E): N 128.544 128.544 119.530 9.014 RESID 414 (E): H 9.074 9.074 8.124 0.950 RESID 415 (I): N 130.110 130.110 122.146 7.964 RESID 415 (I): HA 4.744 4.744 4.643 0.101 RESID 415 (I): CA 58.590 58.590 59.861 -1.271 RESID 415 (I): CB 36.879 36.879 42.356 -5.477 RESID 415 (I): H 9.157 9.157 8.661 0.496 RESID 416 (K): N 128.903 128.903 122.225 6.678 RESID 416 (K): HA 4.899 4.899 5.419 -0.520 RESID 416 (K): CA 52.900 52.900 54.993 -2.093 RESID 416 (K): CB 31.429 31.429 37.310 -5.881 RESID 416 (K): H 9.188 9.188 8.504 0.684 RESID 417 (T): N 114.892 114.892 113.244 1.648 RESID 417 (T): HA 4.975 4.975 4.887 0.088 RESID 417 (T): CA 56.351 56.351 60.368 -4.017 RESID 417 (T): CB 69.511 69.511 70.960 -1.448 RESID 417 (T): H 8.111 8.111 9.215 -1.104 RESID 418 (T): N 112.648 112.648 114.254 -1.606 RESID 418 (T): H 8.425 8.425 8.557 -0.132 RESID 419 (K): N 117.514 117.514 123.122 -5.608 RESID 419 (K): HA 4.380 4.380 4.017 0.363 RESID 419 (K): CA 53.052 53.052 57.357 -4.305 RESID 419 (K): CB 31.597 31.597 31.274 0.323 RESID 419 (K): H 7.434 7.434 8.619 -1.185 RESID 420 (F): N 114.295 114.295 117.281 -2.986 RESID 420 (F): HA 4.786 4.786 4.848 -0.062 RESID 420 (F): CA 54.310 54.310 57.517 -3.207 RESID 420 (F): H 6.846 6.846 7.659 -0.813 RESID 421 (T): N 116.997 116.997 119.146 -2.149 RESID 421 (T): HA 5.484 5.484 4.945 0.539 RESID 421 (T): CA 58.181 58.181 60.917 -2.736 RESID 421 (T): CB 68.522 68.522 71.563 -3.041 RESID 421 (T): H 8.457 8.457 7.194 1.263 RESID 422 (K): N 127.338 127.338 122.904 4.434 RESID 422 (K): HA 4.773 4.773 4.548 0.225 RESID 422 (K): CA 51.806 51.806 54.840 -3.034 RESID 422 (K): CB 34.500 34.500 35.834 -1.334 RESID 422 (K): H 9.327 9.327 8.985 0.342 RESID 423 (K): N 129.354 129.354 120.512 8.842 RESID 423 (K): HA 5.247 5.247 4.709 0.538 RESID 423 (K): CA 52.791 52.791 54.494 -1.703 RESID 423 (K): CB 30.057 30.057 36.153 -6.096 RESID 423 (K): H 8.660 8.660 8.275 0.385 RESID 424 (V): N 122.158 122.158 119.215 2.943 RESID 424 (V): H 8.977 8.977 8.357 0.620 RESID 425 (Q): N 123.397 123.397 124.062 -0.665 RESID 425 (Q): H 8.066 8.066 7.909 0.157 RESID 426 (I): N 125.659 125.659 122.549 3.110 RESID 426 (I): CB 36.930 36.930 39.256 -2.326 RESID 426 (I): H 8.556 8.556 8.264 0.292 RESID 427 (D): N 127.578 127.578 128.280 -0.702 RESID 427 (D): HA 5.455 5.455 5.125 0.330 RESID 427 (D): CA 48.983 48.983 52.178 -3.195 RESID 427 (D): CB 42.093 42.093 43.048 -0.955 RESID 427 (D): H 9.099 9.099 8.888 0.211 RESID 429 (Y): N 124.600 124.600 122.754 1.846 RESID 429 (Y): H 8.357 8.357 8.974 -0.617 N HA C CA CB H RESID 220 (W): 0.878 -0.911 ----- -0.987 ----- 1.104 RESID 221 (S): 9.094 0.353 ----- -4.911 -4.086 -0.773 RESID 222 (G): 0.139 ----- ----- -4.182 ----- -2.979 RESID 223 (Q): 2.097 0.022 ----- -4.055 -1.397 -0.658 RESID 224 (L): 2.280 -0.300 ----- -1.778 ----- 0.857 RESID 226 (P): ----- -0.118 ----- -3.431 -2.942 ----- RESID 227 (R): 0.993 ----- ----- ----- -4.468 -0.053 RESID 228 (N): 2.434 ----- ----- ----- -3.186 -0.365 RESID 229 (Y): 6.573 ----- ----- ----- ----- 0.359 RESID 232 (P): ----- 0.564 ----- -2.396 ----- ----- RESID 233 (I): 6.564 -0.445 ----- -1.526 -4.338 -0.706 RESID 234 (Y): 7.272 0.235 ----- -1.875 ----- 1.055 RESID 235 (S): -4.813 ----- ----- ----- ----- -0.159 RESID 236 (C): 10.458 -0.336 ----- 2.029 -1.379 1.040 RESID 237 (K): 0.830 -0.721 ----- -3.061 ----- 0.970 RESID 238 (V): 4.555 ----- ----- ----- ----- 0.800 RESID 239 (F): 5.149 ----- ----- ----- ----- -1.066 RESID 240 (L): 3.517 0.150 ----- -3.671 -4.338 0.397 RESID 241 (G): -1.846 ----- ----- -2.019 ----- 0.963 RESID 242 (G): 7.160 ----- ----- ----- ----- 0.039 RESID 243 (V): -3.326 ----- ----- ----- ----- -0.469 RESID 245 (W): 3.064 ----- ----- ----- ----- 0.626 RESID 246 (D): -4.144 ----- ----- ----- ----- -0.375 RESID 247 (I): 6.877 -0.072 ----- -4.829 ----- -0.402 RESID 248 (T): 1.236 ----- ----- ----- ----- -0.858 RESID 249 (E): 3.043 ----- ----- ----- ----- 0.431 RESID 250 (A): -1.890 -0.076 ----- -1.964 -3.068 1.091 RESID 251 (G): 0.272 ----- ----- ----- ----- -0.241 RESID 252 (L): 6.815 -0.167 ----- -0.244 -1.836 0.797 RESID 253 (V): 3.127 -0.330 ----- 0.249 -2.849 1.463 RESID 254 (N): 0.882 -0.536 ----- -1.366 -4.566 0.917 RESID 255 (T): -0.341 -0.291 ----- 0.678 -2.009 0.157 RESID 256 (F): -3.792 -0.737 ----- 1.648 -2.485 0.401 RESID 257 (R): -0.099 ----- ----- ----- ----- 0.794 RESID 258 (V): -2.654 -0.700 ----- 0.401 -6.002 -1.119 RESID 259 (F): 1.823 ----- ----- ----- ----- -0.582 RESID 260 (G): 1.535 ----- ----- ----- ----- 0.458 RESID 261 (S): -4.535 -0.127 ----- -0.452 -1.724 -0.493 RESID 262 (L): 0.386 ----- ----- ----- ----- 0.670 RESID 263 (S): -8.562 ----- ----- ----- -3.461 -0.087 RESID 264 (V): -1.086 ----- ----- ----- -2.686 0.114 RESID 265 (E): -3.761 -0.534 ----- -3.497 -2.431 0.487 RESID 268 (G): 2.711 ----- ----- ----- ----- 0.969 RESID 269 (K): 6.327 ----- ----- ----- ----- -0.470 RESID 270 (D): -6.369 ----- ----- ----- ----- -0.387 RESID 271 (G): 1.617 ----- ----- ----- ----- -0.183 RESID 273 (H): -0.546 ----- ----- ----- ----- 0.659 RESID 275 (R): 1.187 ----- ----- ----- ----- 0.245 RESID 276 (C): 1.345 ----- ----- ----- ----- -1.077 RESID 281 (Y): -2.455 0.666 ----- -3.262 ----- -0.882 RESID 282 (V): -1.574 ----- ----- ----- -1.165 -0.748 RESID 283 (Y): -1.021 ----- ----- ----- ----- 0.954 RESID 284 (L): 0.651 -0.291 ----- -4.454 ----- 0.273 RESID 285 (V): -2.130 -1.187 ----- -1.406 -7.110 0.514 RESID 286 (F): 4.550 -1.158 ----- 1.252 ----- -0.654 RESID 287 (E): -1.965 -0.130 ----- -0.331 ----- -1.071 RESID 288 (L): -2.961 0.375 ----- -3.012 -0.102 1.042 RESID 289 (E): 1.323 ----- ----- ----- ----- -0.143 RESID 290 (K): -0.460 -0.277 ----- -2.320 -3.068 0.098 RESID 291 (S): 2.985 -0.229 ----- -0.830 -2.815 -0.225 RESID 292 (V): -1.830 -0.935 ----- -2.634 -2.862 -0.195 RESID 293 (R): -1.307 -0.645 ----- -1.998 ----- -0.743 RESID 294 (S): 1.086 -0.146 ----- -1.347 -3.442 0.320 RESID 295 (L): 1.720 -1.216 ----- -3.001 ----- -0.079 RESID 296 (L): 2.388 0.048 ----- -1.321 -4.168 0.089 RESID 297 (Q): 0.449 -0.122 ----- -2.029 -3.572 0.099 RESID 298 (A): 0.022 ----- ----- ----- -1.731 0.163 RESID 299 (C): 0.453 0.436 ----- -1.679 ----- -0.285 RESID 300 (S): 1.584 ----- ----- ----- -2.636 0.578 RESID 301 (H): 3.279 0.859 ----- -6.473 -1.617 -0.116 RESID 302 (D): 4.430 -0.185 ----- -4.014 ----- 0.117 RESID 303 (P): ----- 0.498 ----- -3.524 -3.235 ----- RESID 304 (L): 8.991 -0.896 ----- -1.346 -5.137 0.883 RESID 305 (S): 2.943 -0.266 ----- -1.920 -4.192 -0.681 RESID 306 (P): ----- 0.006 ----- -3.001 ----- ----- RESID 307 (D): 2.346 ----- ----- ----- -1.897 0.419 RESID 308 (G): 1.289 ----- ----- -1.795 ----- 0.000 RESID 309 (L): -0.875 -0.260 ----- -3.570 -3.975 -0.411 RESID 310 (S): -2.108 ----- ----- ----- -3.419 -0.256 RESID 311 (E): 0.047 ----- ----- ----- -2.676 -0.230 RESID 312 (Y): 7.342 ----- ----- ----- -4.852 0.704 RESID 313 (Y): 2.713 -0.582 ----- -2.502 ----- 0.329 RESID 314 (F): 5.872 0.600 ----- -2.264 ----- 0.381 RESID 315 (K): 10.541 0.429 ----- -0.580 -4.355 0.729 RESID 316 (M): 1.769 ----- ----- ----- 0.943 0.072 RESID 317 (S): 3.110 ----- ----- ----- -0.783 0.665 RESID 318 (S): 0.820 ----- ----- ----- ----- 0.095 RESID 320 (R): -2.092 ----- ----- ----- ----- 0.709 RESID 321 (M): 0.417 ----- ----- ----- ----- 0.213 RESID 322 (R): 1.553 ----- ----- ----- ----- 0.029 RESID 323 (C): 2.014 ----- ----- ----- -5.500 0.157 RESID 324 (K): 5.981 ----- ----- ----- ----- 0.937 RESID 325 (E): 8.741 ----- ----- ----- -5.864 0.329 RESID 326 (V): 8.176 ----- ----- ----- -3.759 0.149 RESID 327 (Q): 2.911 ----- ----- ----- ----- 0.527 RESID 328 (V): 4.016 ----- ----- ----- ----- 0.022 RESID 329 (I): 2.405 ----- ----- ----- ----- 1.271 RESID 331 (W): 3.629 -0.020 ----- -2.005 ----- 2.515 RESID 332 (V): 9.528 ----- ----- ----- -3.307 0.695 RESID 333 (L): 5.413 -0.373 ----- -0.404 -5.150 0.279 RESID 334 (A): -0.528 -0.005 ----- -1.285 -2.748 0.338 RESID 335 (D): 0.154 0.181 ----- -1.622 ----- -0.232 RESID 336 (S): -1.911 ----- ----- ----- ----- -0.702 RESID 337 (N): 2.740 0.456 ----- -1.699 0.316 -0.100 RESID 338 (F): 2.545 ----- ----- ----- ----- 0.575 RESID 339 (V): 6.969 -0.002 ----- -3.331 -4.031 0.566 RESID 340 (R): 1.651 -0.567 ----- -2.098 -2.329 -0.833 RESID 341 (S): -1.056 0.137 ----- -3.695 -3.192 0.210 RESID 345 (R): 2.604 ----- ----- ----- ----- 0.040 RESID 346 (L): 5.400 ----- ----- ----- ----- 0.075 RESID 347 (D): 4.489 ----- ----- ----- -4.029 -1.052 RESID 348 (P): ----- -0.247 ----- -2.067 ----- ----- RESID 349 (S): -0.365 ----- ----- ----- ----- 0.343 RESID 350 (R): 2.025 0.399 ----- -2.611 ----- 0.060 RESID 351 (T): 2.731 -0.034 ----- -3.125 -4.207 0.027 RESID 352 (V): -5.151 0.587 ----- -5.437 ----- 1.043 RESID 353 (F): 3.525 ----- ----- ----- ----- 1.098 RESID 354 (V): ----- -0.328 ----- -3.113 ----- ----- RESID 355 (G): 4.842 ----- ----- -5.488 ----- 0.990 RESID 356 (A): -1.407 -0.699 ----- -2.527 -7.017 -0.229 RESID 357 (L): -4.182 ----- ----- ----- ----- -0.955 RESID 359 (G): 6.536 ----- ----- ----- ----- -0.695 RESID 360 (M): -1.338 0.120 ----- -2.059 -0.962 1.911 RESID 361 (L): -7.230 ----- ----- ----- -5.903 -0.104 RESID 362 (N): 0.438 ----- ----- ----- ----- -1.141 RESID 363 (A): -2.685 ----- ----- ----- -3.965 -0.162 RESID 364 (E): 1.114 -1.247 ----- -2.427 ----- -0.338 RESID 365 (A): -0.906 -0.672 ----- -2.626 -2.037 0.344 RESID 366 (L): -0.415 -0.514 ----- -2.394 ----- 0.320 RESID 367 (A): -3.348 -0.403 ----- -2.473 -2.567 0.145 RESID 368 (A): 0.811 -0.349 ----- -2.872 -4.222 0.224 RESID 369 (I): 5.334 -1.648 ----- -2.582 -2.915 0.330 RESID 370 (L): -4.647 -0.229 ----- -1.092 ----- -0.305 RESID 371 (N): 4.380 -0.438 ----- -0.361 ----- 1.019 RESID 372 (D): 1.929 -0.402 ----- -1.109 ----- 0.646 RESID 373 (L): -3.861 -0.395 ----- -2.894 -3.299 -0.743 RESID 374 (F): 0.404 0.441 ----- -3.683 ----- 0.608 RESID 375 (G): 3.515 ----- ----- -3.938 ----- 0.426 RESID 376 (G): -6.164 ----- ----- -0.765 ----- -0.733 RESID 377 (V): 0.256 0.278 ----- -1.578 -3.072 0.933 RESID 378 (V): 2.319 ----- ----- ----- ----- 0.297 RESID 379 (Y): 3.963 0.735 ----- -3.855 ----- -0.091 RESID 380 (A): 4.072 -0.353 ----- -2.045 -1.327 0.785 RESID 381 (G): 2.362 ----- ----- -4.522 ----- 0.810 RESID 382 (I): 9.399 ----- ----- ----- ----- 0.805 RESID 383 (D): 10.865 ----- ----- ----- ----- 0.689 RESID 384 (T): -2.870 0.459 ----- -4.387 ----- -0.478 RESID 385 (D): -0.288 ----- ----- ----- ----- 0.254 RESID 387 (H): 4.037 ----- ----- ----- ----- 0.985 RESID 388 (K): 0.876 -0.744 ----- -0.954 ----- -0.009 RESID 389 (Y): 3.658 ----- ----- ----- ----- 0.170 RESID 391 (I): -5.654 ----- ----- ----- ----- 0.048 RESID 392 (G): 4.219 ----- ----- -2.389 ----- 0.775 RESID 393 (S): -6.898 ----- ----- ----- ----- -0.327 RESID 394 (G): -4.150 ----- ----- ----- ----- 0.564 RESID 395 (R): 0.279 0.332 ----- -3.774 ----- 0.472 RESID 396 (V): -0.146 -0.161 ----- -2.298 -3.950 -0.278 RESID 397 (T): 2.699 -0.701 ----- -1.094 -4.026 0.152 RESID 398 (F): 4.620 ----- ----- ----- ----- 0.590 RESID 399 (N): 0.033 0.076 ----- -4.157 -3.824 1.067 RESID 400 (N): -3.227 ----- ----- ----- ----- -0.149 RESID 402 (R): 2.432 -0.150 ----- -0.614 -3.382 0.288 RESID 403 (S): 3.786 0.597 ----- -0.439 ----- 0.727 RESID 404 (Y): -3.735 0.154 ----- -3.043 ----- -0.952 RESID 405 (L): 2.687 -0.033 ----- -2.206 -2.093 0.992 RESID 406 (K): 2.580 -0.092 ----- -2.145 -1.918 0.886 RESID 407 (A): 1.767 -1.659 ----- -3.120 -3.046 -0.020 RESID 408 (V): 1.376 -0.533 ----- -1.965 -2.121 0.319 RESID 409 (S): 2.723 -0.253 ----- 0.329 -3.032 0.400 RESID 410 (A): 2.038 0.205 ----- 0.970 -3.951 0.348 RESID 411 (A): -7.111 -0.087 ----- 2.890 -3.173 0.266 RESID 412 (F): -2.756 0.778 ----- -2.443 ----- 0.930 RESID 413 (V): 1.547 ----- ----- ----- 0.925 0.916 RESID 414 (E): 9.014 ----- ----- ----- ----- 0.950 RESID 415 (I): 7.964 0.101 ----- -1.271 -5.477 0.496 RESID 416 (K): 6.678 -0.520 ----- -2.093 -5.881 0.684 RESID 417 (T): 1.648 0.088 ----- -4.017 -1.448 -1.104 RESID 418 (T): -1.606 ----- ----- ----- ----- -0.132 RESID 419 (K): -5.608 0.363 ----- -4.305 0.323 -1.185 RESID 420 (F): -2.986 -0.062 ----- -3.207 ----- -0.813 RESID 421 (T): -2.149 0.539 ----- -2.736 -3.041 1.263 RESID 422 (K): 4.434 0.225 ----- -3.034 -1.334 0.342 RESID 423 (K): 8.842 0.538 ----- -1.703 -6.096 0.385 RESID 424 (V): 2.943 ----- ----- ----- ----- 0.620 RESID 425 (Q): -0.665 ----- ----- ----- ----- 0.157 RESID 426 (I): 3.110 ----- ----- ----- -2.326 0.292 RESID 427 (D): -0.702 0.330 ----- -3.195 -0.955 0.211 RESID 429 (Y): 1.846 ----- ----- ----- ----- -0.617 DATA CS_STAT_INFO N RMS: 4.090 ppm Count: 183 Average Difference: -1.427 +/- 3.843 ppm DATA CS_STAT_INFO HA RMS: 0.565 ppm Count: 118 Average Difference: 0.156 +/- 0.546 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.740 ppm Count: 110 Average Difference: 2.225 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 3.504 ppm Count: 87 Average Difference: 3.084 +/- 1.673 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 183 Average Difference: -0.175 +/- 0.680 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 115.312 3.022 RESID 219 (T): HA 5.384 5.384 4.134 1.250 RESID 219 (T): CA 58.269 58.269 62.588 -4.319 RESID 219 (T): CB 68.806 68.806 69.480 -0.674 RESID 219 (T): H 8.421 8.421 7.785 0.636 RESID 220 (W): N 127.382 127.382 122.140 5.242 RESID 220 (W): HA 3.996 3.996 4.931 -0.935 RESID 220 (W): CA 55.000 55.000 56.276 -1.276 RESID 220 (W): H 9.133 9.133 7.942 1.191 RESID 221 (S): N 122.792 122.792 114.463 8.329 RESID 221 (S): HA 5.120 5.120 4.743 0.377 RESID 221 (S): CA 52.900 52.900 57.810 -4.910 RESID 221 (S): CB 61.927 61.927 64.183 -2.256 RESID 221 (S): H 7.618 7.618 8.359 -0.741 RESID 222 (G): N 110.643 110.643 112.751 -2.108 RESID 222 (G): CA 42.152 42.152 46.202 -4.050 RESID 222 (G): H 6.147 6.147 9.307 -3.160 RESID 223 (Q): N 120.048 120.048 117.982 2.066 RESID 223 (Q): HA 4.341 4.341 4.247 0.094 RESID 223 (Q): CA 51.722 51.722 55.766 -4.044 RESID 223 (Q): CB 27.535 27.535 28.896 -1.361 RESID 223 (Q): H 8.162 8.162 8.541 -0.379 RESID 224 (L): N 125.262 125.262 120.987 4.275 RESID 224 (L): HA 4.482 4.482 4.616 -0.134 RESID 224 (L): CA 50.405 50.405 51.998 -1.593 RESID 224 (L): H 8.665 8.665 7.782 0.883 RESID 226 (P): HA 4.329 4.329 4.364 -0.035 RESID 226 (P): CA 59.760 59.760 62.951 -3.191 RESID 226 (P): CB 29.449 29.449 32.205 -2.756 RESID 227 (R): N 122.698 122.698 120.650 2.048 RESID 227 (R): CB 27.382 27.382 30.973 -3.591 RESID 227 (R): H 8.360 8.360 8.522 -0.162 RESID 228 (N): N 121.950 121.950 120.624 1.326 RESID 228 (N): CB 36.648 36.648 41.629 -4.981 RESID 228 (N): H 8.079 8.079 8.495 -0.416 RESID 229 (Y): N 122.445 122.445 121.534 0.911 RESID 229 (Y): H 8.097 8.097 8.256 -0.159 RESID 232 (P): HA 4.058 4.058 4.522 -0.464 RESID 232 (P): CA 60.250 60.250 63.305 -3.055 RESID 233 (I): N 121.786 121.786 114.719 7.067 RESID 233 (I): HA 3.912 3.912 4.307 -0.395 RESID 233 (I): CA 57.622 57.622 58.302 -0.680 RESID 233 (I): CB 36.481 36.481 41.201 -4.720 RESID 233 (I): H 7.155 7.155 7.467 -0.312 RESID 234 (Y): N 127.356 127.356 121.354 6.002 RESID 234 (Y): HA 5.236 5.236 4.829 0.407 RESID 234 (Y): CA 55.430 55.430 57.708 -2.278 RESID 234 (Y): H 9.224 9.224 8.534 0.690 RESID 235 (S): N 112.271 112.271 117.566 -5.295 RESID 235 (S): H 8.877 8.877 8.770 0.107 RESID 236 (C): N 124.858 124.858 114.869 9.989 RESID 236 (C): HA 4.248 4.248 4.126 0.122 RESID 236 (C): CA 59.670 59.670 60.458 -0.788 RESID 236 (C): CB 25.062 25.062 25.400 -0.338 RESID 236 (C): H 8.948 8.948 8.755 0.193 RESID 237 (K): N 123.248 123.248 117.028 6.220 RESID 237 (K): HA 4.149 4.149 4.896 -0.747 RESID 237 (K): CA 52.165 52.165 55.328 -3.163 RESID 237 (K): H 8.363 8.363 7.794 0.569 RESID 238 (V): N 124.132 124.132 119.604 4.528 RESID 238 (V): H 9.080 9.080 8.163 0.917 RESID 239 (F): N 126.834 126.834 126.407 0.427 RESID 239 (F): H 7.575 7.575 9.103 -1.528 RESID 240 (L): N 128.660 128.660 126.494 2.166 RESID 240 (L): HA 5.082 5.082 4.923 0.159 RESID 240 (L): CA 49.530 49.530 53.339 -3.809 RESID 240 (L): CB 41.377 41.377 46.000 -4.623 RESID 240 (L): H 7.990 7.990 7.844 0.146 RESID 241 (G): N 108.701 108.701 112.199 -3.498 RESID 241 (G): CA 42.102 42.102 43.416 -1.314 RESID 241 (G): H 8.998 8.998 8.428 0.570 RESID 242 (G): N 114.200 114.200 111.446 2.754 RESID 242 (G): H 8.149 8.149 8.770 -0.621 RESID 243 (V): N 114.096 114.096 118.917 -4.821 RESID 243 (V): H 7.185 7.185 8.281 -1.096 RESID 245 (W): N 122.000 122.000 119.486 2.514 RESID 245 (W): H 7.841 7.841 7.313 0.528 RESID 246 (D): N 115.729 115.729 119.669 -3.940 RESID 246 (D): H 8.175 8.175 8.687 -0.512 RESID 247 (I): N 123.227 123.227 120.298 2.929 RESID 247 (I): HA 4.173 4.173 4.363 -0.190 RESID 247 (I): CA 56.390 56.390 60.620 -4.230 RESID 247 (I): H 7.183 7.183 7.838 -0.655 RESID 248 (T): N 111.824 111.824 118.286 -6.462 RESID 248 (T): H 7.081 7.081 8.349 -1.268 RESID 249 (E): N 122.568 122.568 116.927 5.641 RESID 249 (E): H 9.388 9.388 8.053 1.335 RESID 250 (A): N 120.003 120.003 123.132 -3.129 RESID 250 (A): HA 4.114 4.114 4.269 -0.155 RESID 250 (A): CA 52.160 52.160 54.689 -2.529 RESID 250 (A): CB 15.232 15.232 17.995 -2.764 RESID 250 (A): H 8.553 8.553 8.323 0.230 RESID 251 (G): N 106.716 106.716 107.481 -0.765 RESID 251 (G): H 7.876 7.876 8.686 -0.810 RESID 252 (L): N 124.802 124.802 118.642 6.160 RESID 252 (L): HA 4.080 4.080 4.465 -0.385 RESID 252 (L): CA 56.032 56.032 56.945 -0.913 RESID 252 (L): CB 39.480 39.480 41.394 -1.914 RESID 252 (L): H 8.174 8.174 7.512 0.662 RESID 253 (V): N 121.300 121.300 118.558 2.742 RESID 253 (V): HA 3.522 3.522 3.830 -0.308 RESID 253 (V): CA 64.731 64.731 64.852 -0.121 RESID 253 (V): CB 28.747 28.747 32.231 -3.484 RESID 253 (V): H 8.880 8.880 7.635 1.245 RESID 254 (N): N 116.340 116.340 116.894 -0.554 RESID 254 (N): HA 4.308 4.308 4.893 -0.585 RESID 254 (N): CA 53.290 53.290 55.109 -1.819 RESID 254 (N): CB 35.320 35.320 39.472 -4.152 RESID 254 (N): H 8.499 8.499 7.646 0.853 RESID 255 (T): N 115.397 115.397 114.111 1.286 RESID 255 (T): HA 3.875 3.875 4.284 -0.409 RESID 255 (T): CA 63.700 63.700 63.341 0.359 RESID 255 (T): CB 66.312 66.312 68.723 -2.411 RESID 255 (T): H 7.574 7.574 7.929 -0.355 RESID 256 (F): N 115.046 115.046 118.674 -3.628 RESID 256 (F): HA 3.912 3.912 4.735 -0.823 RESID 256 (F): CA 57.800 57.800 56.571 1.229 RESID 256 (F): CB 37.757 37.757 39.611 -1.854 RESID 256 (F): H 7.699 7.699 7.369 0.330 RESID 257 (R): N 121.296 121.296 122.773 -1.477 RESID 257 (R): H 8.681 8.681 7.401 1.280 RESID 258 (V): N 116.546 116.546 120.040 -3.494 RESID 258 (V): HA 3.845 3.845 4.155 -0.310 RESID 258 (V): CA 60.390 60.390 60.599 -0.209 RESID 258 (V): CB 27.726 27.726 33.649 -5.923 RESID 258 (V): H 6.883 6.883 8.241 -1.358 RESID 259 (F): N 119.602 119.602 119.579 0.023 RESID 259 (F): H 7.684 7.684 8.277 -0.593 RESID 260 (G): N 110.406 110.406 106.131 4.275 RESID 260 (G): H 7.697 7.697 7.820 -0.123 RESID 261 (S): N 113.212 113.212 115.955 -2.743 RESID 261 (S): HA 4.345 4.345 4.619 -0.274 RESID 261 (S): CA 57.250 57.250 58.673 -1.423 RESID 261 (S): CB 60.450 60.450 63.706 -3.256 RESID 261 (S): H 8.055 8.055 8.501 -0.446 RESID 262 (L): N 123.927 123.927 121.328 2.599 RESID 262 (L): H 8.198 8.198 8.299 -0.101 RESID 263 (S): N 114.000 114.000 114.306 -0.306 RESID 263 (S): CB 63.076 63.076 64.633 -1.557 RESID 263 (S): H 8.140 8.140 8.819 -0.679 RESID 264 (V): N 120.126 120.126 118.644 1.482 RESID 264 (V): CB 31.628 31.628 33.672 -2.044 RESID 264 (V): H 8.553 8.553 8.460 0.093 RESID 265 (E): N 123.514 123.514 122.997 0.517 RESID 265 (E): HA 4.422 4.422 4.814 -0.392 RESID 265 (E): CA 51.700 51.700 55.738 -4.038 RESID 265 (E): CB 31.202 31.202 33.839 -2.636 RESID 265 (E): H 8.861 8.861 8.272 0.589 RESID 268 (G): N 112.592 112.592 107.928 4.664 RESID 268 (G): H 8.896 8.896 8.394 0.502 RESID 269 (K): N 126.481 126.481 120.907 5.574 RESID 269 (K): H 7.894 7.894 8.714 -0.820 RESID 270 (D): N 115.400 115.400 119.335 -3.935 RESID 270 (D): H 8.089 8.089 8.430 -0.341 RESID 271 (G): N 109.648 109.648 107.248 2.400 RESID 271 (G): H 7.611 7.611 7.920 -0.309 RESID 273 (H): N 116.400 116.400 120.210 -3.810 RESID 273 (H): H 8.380 8.380 8.633 -0.253 RESID 275 (R): N 119.450 119.450 116.315 3.135 RESID 275 (R): H 8.495 8.495 7.805 0.690 RESID 276 (C): N 117.181 117.181 119.620 -2.439 RESID 276 (C): H 7.753 7.753 8.469 -0.716 RESID 281 (Y): N 116.558 116.558 118.937 -2.379 RESID 281 (Y): HA 5.293 5.293 5.027 0.266 RESID 281 (Y): CA 52.922 52.922 56.148 -3.226 RESID 281 (Y): H 7.075 7.075 7.940 -0.865 RESID 282 (V): N 111.700 111.700 114.699 -2.999 RESID 282 (V): CB 33.442 33.442 34.616 -1.174 RESID 282 (V): H 7.955 7.955 8.319 -0.364 RESID 283 (Y): N 116.199 116.199 117.975 -1.776 RESID 283 (Y): H 8.912 8.912 8.007 0.905 RESID 284 (L): N 120.900 120.900 119.132 1.768 RESID 284 (L): HA 4.508 4.508 4.877 -0.369 RESID 284 (L): CA 49.870 49.870 54.245 -4.375 RESID 284 (L): H 8.668 8.668 8.275 0.393 RESID 285 (V): N 122.632 122.632 120.446 2.186 RESID 285 (V): HA 4.139 4.139 4.560 -0.421 RESID 285 (V): CA 58.218 58.218 60.658 -2.440 RESID 285 (V): CB 28.092 28.092 35.096 -7.004 RESID 285 (V): H 8.575 8.575 8.624 -0.049 RESID 286 (F): N 128.106 128.106 124.177 3.929 RESID 286 (F): HA 4.171 4.171 4.705 -0.534 RESID 286 (F): CA 56.000 56.000 57.081 -1.081 RESID 286 (F): H 8.610 8.610 9.294 -0.684 RESID 287 (E): N 119.800 119.800 120.369 -0.569 RESID 287 (E): HA 4.090 4.090 4.631 -0.541 RESID 287 (E): CA 56.142 56.142 54.906 1.236 RESID 287 (E): H 7.854 7.854 8.602 -0.748 RESID 288 (L): N 116.900 116.900 119.880 -2.980 RESID 288 (L): HA 4.818 4.818 4.656 0.162 RESID 288 (L): CA 50.210 50.210 53.948 -3.738 RESID 288 (L): CB 42.609 42.609 43.553 -0.944 RESID 288 (L): H 8.291 8.291 7.714 0.577 RESID 289 (E): N 126.644 126.644 125.235 1.409 RESID 289 (E): H 8.656 8.656 9.033 -0.377 RESID 290 (K): N 117.548 117.548 118.553 -1.005 RESID 290 (K): HA 3.893 3.893 4.216 -0.323 RESID 290 (K): CA 56.357 56.357 58.507 -2.150 RESID 290 (K): CB 28.819 28.819 32.165 -3.346 RESID 290 (K): H 8.275 8.275 8.188 0.087 RESID 291 (S): N 116.897 116.897 114.518 2.379 RESID 291 (S): HA 4.131 4.131 4.278 -0.147 RESID 291 (S): CA 58.695 58.695 60.297 -1.602 RESID 291 (S): CB 59.914 59.914 62.417 -2.503 RESID 291 (S): H 7.528 7.528 7.869 -0.341 RESID 292 (V): N 121.084 121.084 121.618 -0.534 RESID 292 (V): HA 2.700 2.700 3.167 -0.467 RESID 292 (V): CA 63.529 63.529 65.891 -2.361 RESID 292 (V): CB 28.669 28.669 31.498 -2.829 RESID 292 (V): H 7.042 7.042 7.171 -0.129 RESID 293 (R): N 116.900 116.900 117.931 -1.031 RESID 293 (R): HA 3.499 3.499 3.957 -0.458 RESID 293 (R): CA 56.970 56.970 58.779 -1.809 RESID 293 (R): H 6.876 6.876 7.542 -0.666 RESID 294 (S): N 116.148 116.148 115.252 0.896 RESID 294 (S): HA 4.063 4.063 4.189 -0.126 RESID 294 (S): CA 59.337 59.337 61.067 -1.730 RESID 294 (S): CB 59.642 59.642 63.079 -3.437 RESID 294 (S): H 7.923 7.923 7.504 0.419 RESID 295 (L): N 125.448 125.448 119.237 6.211 RESID 295 (L): HA 2.742 2.742 4.222 -1.480 RESID 295 (L): CA 54.698 54.698 57.513 -2.815 RESID 295 (L): H 7.576 7.576 7.342 0.234 RESID 296 (L): N 118.225 118.225 117.435 0.790 RESID 296 (L): HA 3.675 3.675 3.250 0.425 RESID 296 (L): CA 55.348 55.348 56.411 -1.063 RESID 296 (L): CB 37.108 37.108 41.530 -4.422 RESID 296 (L): H 7.953 7.953 7.279 0.674 RESID 297 (Q): N 117.315 117.315 114.338 2.977 RESID 297 (Q): HA 4.134 4.134 4.353 -0.219 RESID 297 (Q): CA 55.191 55.191 55.798 -0.607 RESID 297 (Q): CB 25.770 25.770 30.094 -4.324 RESID 297 (Q): H 7.536 7.536 7.303 0.233 RESID 298 (A): N 121.536 121.536 122.704 -1.168 RESID 298 (A): CB 17.410 17.410 19.845 -2.434 RESID 298 (A): H 7.551 7.551 7.336 0.215 RESID 299 (C): N 117.653 117.653 117.998 -0.345 RESID 299 (C): HA 4.925 4.925 4.373 0.552 RESID 299 (C): CA 58.130 58.130 60.132 -2.002 RESID 299 (C): H 7.363 7.363 7.764 -0.401 RESID 300 (S): N 117.954 117.954 116.436 1.518 RESID 300 (S): CB 61.684 61.684 63.956 -2.272 RESID 300 (S): H 9.465 9.465 8.691 0.774 RESID 301 (H): N 121.011 121.011 117.557 3.454 RESID 301 (H): HA 5.190 5.190 4.290 0.900 RESID 301 (H): CA 51.525 51.525 57.423 -5.898 RESID 301 (H): CB 28.152 28.152 29.941 -1.789 RESID 301 (H): H 8.473 8.473 8.563 -0.090 RESID 302 (D): N 125.100 125.100 120.169 4.931 RESID 302 (D): HA 4.946 4.946 5.001 -0.055 RESID 302 (D): CA 48.400 48.400 51.984 -3.584 RESID 302 (D): H 8.563 8.563 7.201 1.362 RESID 303 (P): HA 4.367 4.367 3.959 0.408 RESID 303 (P): CA 60.848 60.848 64.574 -3.726 RESID 303 (P): CB 29.155 29.155 32.317 -3.162 RESID 304 (L): N 120.422 120.422 110.754 9.668 RESID 304 (L): HA 4.338 4.338 5.551 -1.213 RESID 304 (L): CA 51.870 51.870 53.518 -1.648 RESID 304 (L): CB 38.919 38.919 44.726 -5.807 RESID 304 (L): H 8.175 8.175 7.345 0.830 RESID 305 (S): N 117.246 117.246 113.921 3.325 RESID 305 (S): HA 4.715 4.715 4.919 -0.204 RESID 305 (S): CA 53.348 53.348 56.320 -2.972 RESID 305 (S): CB 60.952 60.952 65.023 -4.071 RESID 305 (S): H 7.623 7.623 8.174 -0.551 RESID 306 (P): HA 4.383 4.383 4.379 0.004 RESID 306 (P): CA 61.600 61.600 64.539 -2.939 RESID 307 (D): N 117.600 117.600 115.864 1.736 RESID 307 (D): CB 38.085 38.085 40.603 -2.518 RESID 307 (D): H 8.037 8.037 8.268 -0.231 RESID 308 (G): N 108.884 108.884 107.684 1.200 RESID 308 (G): CA 43.457 43.457 45.743 -2.286 RESID 308 (G): H 8.048 8.048 7.956 0.092 RESID 309 (L): N 121.171 121.171 120.049 1.122 RESID 309 (L): HA 4.274 4.274 4.506 -0.232 RESID 309 (L): CA 52.332 52.332 54.996 -2.664 RESID 309 (L): CB 39.307 39.307 43.258 -3.951 RESID 309 (L): H 7.784 7.784 7.509 0.275 RESID 310 (S): N 116.539 116.539 118.728 -2.189 RESID 310 (S): CB 61.110 61.110 64.521 -3.411 RESID 310 (S): H 8.113 8.113 8.428 -0.315 RESID 311 (E): N 122.500 122.500 125.652 -3.152 RESID 311 (E): CB 29.670 29.670 33.666 -3.997 RESID 311 (E): H 8.009 8.009 7.957 0.052 RESID 312 (Y): N 123.100 123.100 121.091 2.009 RESID 312 (Y): CB 37.665 37.665 42.163 -4.498 RESID 312 (Y): H 8.748 8.748 8.184 0.564 RESID 313 (Y): N 119.730 119.730 116.318 3.412 RESID 313 (Y): HA 5.123 5.123 5.811 -0.688 RESID 313 (Y): CA 54.449 54.449 56.794 -2.345 RESID 313 (Y): H 8.811 8.811 8.313 0.498 RESID 314 (F): N 126.002 126.002 120.252 5.750 RESID 314 (F): HA 5.620 5.620 4.988 0.632 RESID 314 (F): CA 54.201 54.201 56.264 -2.063 RESID 314 (F): H 9.727 9.727 8.901 0.826 RESID 315 (K): N 127.309 127.309 118.417 8.892 RESID 315 (K): HA 4.969 4.969 4.483 0.486 RESID 315 (K): CA 54.109 54.109 55.661 -1.552 RESID 315 (K): CB 30.222 30.222 34.772 -4.550 RESID 315 (K): H 7.469 7.469 6.609 0.860 RESID 316 (M): N 121.800 121.800 119.951 1.849 RESID 316 (M): CB 33.995 33.995 33.847 0.148 RESID 316 (M): H 8.817 8.817 8.480 0.337 RESID 317 (S): N 115.618 115.618 115.380 0.238 RESID 317 (S): CB 63.152 63.152 62.811 0.341 RESID 317 (S): H 8.276 8.276 7.511 0.765 RESID 318 (S): N 119.200 119.200 117.113 2.087 RESID 318 (S): H 8.840 8.840 8.318 0.522 RESID 320 (R): N 116.202 116.202 120.635 -4.433 RESID 320 (R): H 8.697 8.697 8.896 -0.199 RESID 321 (M): N 119.706 119.706 119.398 0.308 RESID 321 (M): H 7.721 7.721 7.871 -0.150 RESID 322 (R): N 123.600 123.600 120.473 3.127 RESID 322 (R): H 8.328 8.328 8.164 0.164 RESID 323 (C): N 119.548 119.548 118.651 0.897 RESID 323 (C): CB 24.335 24.335 27.984 -3.649 RESID 323 (C): H 8.367 8.367 8.217 0.150 RESID 324 (K): N 126.978 126.978 121.182 5.796 RESID 324 (K): H 8.793 8.793 7.725 1.068 RESID 325 (E): N 127.285 127.285 121.870 5.415 RESID 325 (E): CB 27.389 27.389 32.135 -4.746 RESID 325 (E): H 8.719 8.719 8.505 0.214 RESID 326 (V): N 125.033 125.033 120.048 4.985 RESID 326 (V): CB 30.757 30.757 33.005 -2.248 RESID 326 (V): H 9.116 9.116 8.765 0.351 RESID 327 (Q): N 127.269 127.269 125.277 1.992 RESID 327 (Q): H 9.029 9.029 8.162 0.867 RESID 328 (V): N 129.617 129.617 126.159 3.458 RESID 328 (V): H 8.508 8.508 8.154 0.354 RESID 329 (I): N 128.097 128.097 127.534 0.563 RESID 329 (I): H 9.663 9.663 8.425 1.238 RESID 331 (W): N 123.064 123.064 121.181 1.883 RESID 331 (W): HA 5.046 5.046 5.002 0.044 RESID 331 (W): CA 53.750 53.750 55.832 -2.082 RESID 331 (W): H 10.482 10.482 8.108 2.374 RESID 332 (V): N 129.373 129.373 124.537 4.836 RESID 332 (V): CB 29.625 29.625 34.725 -5.100 RESID 332 (V): H 8.063 8.063 7.371 0.692 RESID 333 (L): N 125.700 125.700 127.104 -1.404 RESID 333 (L): HA 4.261 4.261 4.261 -0.000 RESID 333 (L): CA 55.470 55.470 57.095 -1.625 RESID 333 (L): CB 37.775 37.775 41.966 -4.191 RESID 333 (L): H 8.566 8.566 8.096 0.470 RESID 334 (A): N 120.005 120.005 116.993 3.012 RESID 334 (A): HA 4.200 4.200 3.994 0.206 RESID 334 (A): CA 51.110 51.110 52.444 -1.335 RESID 334 (A): CB 16.167 16.167 17.796 -1.629 RESID 334 (A): H 7.826 7.826 8.149 -0.323 RESID 335 (D): N 117.195 117.195 117.859 -0.664 RESID 335 (D): HA 4.846 4.846 4.758 0.088 RESID 335 (D): CA 52.488 52.488 54.675 -2.187 RESID 335 (D): H 7.861 7.861 7.642 0.219 RESID 336 (S): N 113.040 113.040 114.908 -1.868 RESID 336 (S): H 7.853 7.853 7.615 0.238 RESID 337 (N): N 118.343 118.343 117.654 0.689 RESID 337 (N): HA 5.330 5.330 5.077 0.253 RESID 337 (N): CA 50.805 50.805 52.603 -1.798 RESID 337 (N): CB 41.407 41.407 39.957 1.450 RESID 337 (N): H 7.525 7.525 7.708 -0.183 RESID 338 (F): N 122.448 122.448 123.573 -1.125 RESID 338 (F): H 8.724 8.724 8.108 0.616 RESID 339 (V): N 126.881 126.881 120.805 6.076 RESID 339 (V): HA 4.195 4.195 4.077 0.118 RESID 339 (V): CA 57.661 57.661 60.849 -3.188 RESID 339 (V): CB 30.345 30.345 34.980 -4.635 RESID 339 (V): H 7.794 7.794 7.336 0.458 RESID 340 (R): N 126.400 126.400 123.525 2.875 RESID 340 (R): HA 3.899 3.899 4.147 -0.248 RESID 340 (R): CA 54.569 54.569 57.042 -2.473 RESID 340 (R): CB 28.289 28.289 30.761 -2.472 RESID 340 (R): H 7.833 7.833 8.501 -0.668 RESID 341 (S): N 112.478 112.478 114.279 -1.801 RESID 341 (S): HA 4.907 4.907 4.455 0.452 RESID 341 (S): CA 52.023 52.023 57.016 -4.993 RESID 341 (S): CB 61.610 61.610 63.724 -2.114 RESID 341 (S): H 7.537 7.537 7.868 -0.331 RESID 345 (R): N 122.576 122.576 123.903 -1.327 RESID 345 (R): H 8.180 8.180 8.271 -0.091 RESID 346 (L): N 126.176 126.176 119.627 6.549 RESID 346 (L): H 8.411 8.411 8.206 0.205 RESID 347 (D): N 124.937 124.937 119.736 5.201 RESID 347 (D): CB 39.757 39.757 44.229 -4.472 RESID 347 (D): H 7.634 7.634 8.690 -1.056 RESID 348 (P): HA 4.120 4.120 4.582 -0.462 RESID 348 (P): CA 62.360 62.360 63.852 -1.492 RESID 349 (S): N 113.720 113.720 112.171 1.549 RESID 349 (S): H 8.389 8.389 8.721 -0.332 RESID 350 (R): N 120.114 120.114 121.289 -1.175 RESID 350 (R): HA 3.772 3.772 3.839 -0.067 RESID 350 (R): CA 51.939 51.939 55.795 -3.857 RESID 350 (R): H 7.306 7.306 7.490 -0.184 RESID 351 (T): N 118.442 118.442 115.851 2.591 RESID 351 (T): HA 5.619 5.619 5.540 0.079 RESID 351 (T): CA 58.642 58.642 61.602 -2.960 RESID 351 (T): CB 67.600 67.600 71.106 -3.506 RESID 351 (T): H 7.276 7.276 7.678 -0.402 RESID 352 (V): N 118.248 118.248 123.675 -5.427 RESID 352 (V): HA 5.175 5.175 4.630 0.545 RESID 352 (V): CA 55.892 55.892 60.986 -5.094 RESID 352 (V): H 9.495 9.495 8.572 0.923 RESID 353 (F): N 124.616 124.616 122.426 2.190 RESID 353 (F): H 9.381 9.381 8.259 1.122 RESID 354 (V): HA 5.104 5.104 5.036 0.068 RESID 354 (V): CA 56.543 56.543 59.242 -2.699 RESID 355 (G): N 112.710 112.710 109.897 2.813 RESID 355 (G): CA 40.406 40.406 43.175 -2.769 RESID 355 (G): H 9.012 9.012 8.193 0.819 RESID 356 (A): N 119.300 119.300 118.952 0.348 RESID 356 (A): HA 3.959 3.959 4.096 -0.137 RESID 356 (A): CA 49.400 49.400 53.090 -3.689 RESID 356 (A): CB 14.300 14.300 17.039 -2.739 RESID 356 (A): H 7.998 7.998 8.300 -0.302 RESID 357 (L): N 114.800 114.800 112.655 2.145 RESID 357 (L): H 7.962 7.962 7.395 0.567 RESID 359 (G): N 114.952 114.952 106.287 8.665 RESID 359 (G): H 7.556 7.556 8.011 -0.455 RESID 360 (M): N 119.359 119.359 119.009 0.350 RESID 360 (M): HA 4.337 4.337 4.626 -0.289 RESID 360 (M): CA 53.752 53.752 54.315 -0.563 RESID 360 (M): CB 30.409 30.409 34.036 -3.627 RESID 360 (M): H 9.692 9.692 7.619 2.073 RESID 361 (L): N 119.186 119.186 123.697 -4.511 RESID 361 (L): CB 39.539 39.539 46.647 -7.108 RESID 361 (L): H 7.633 7.633 8.258 -0.625 RESID 362 (N): N 117.597 117.597 116.534 1.063 RESID 362 (N): H 7.218 7.218 8.291 -1.073 RESID 363 (A): N 122.151 122.151 121.747 0.404 RESID 363 (A): CB 14.887 14.887 19.052 -4.165 RESID 363 (A): H 8.429 8.429 8.435 -0.006 RESID 364 (E): N 119.550 119.550 118.407 1.143 RESID 364 (E): HA 2.838 2.838 4.203 -1.365 RESID 364 (E): CA 56.330 56.330 59.109 -2.780 RESID 364 (E): H 8.265 8.265 8.541 -0.277 RESID 365 (A): N 121.100 121.100 122.241 -1.141 RESID 365 (A): HA 3.615 3.615 4.362 -0.747 RESID 365 (A): CA 52.070 52.070 54.816 -2.746 RESID 365 (A): CB 16.505 16.505 18.716 -2.211 RESID 365 (A): H 7.903 7.903 7.856 0.047 RESID 366 (L): N 118.209 118.209 118.803 -0.594 RESID 366 (L): HA 3.612 3.612 4.101 -0.489 RESID 366 (L): CA 54.908 54.908 57.552 -2.644 RESID 366 (L): H 7.925 7.925 7.803 0.122 RESID 367 (A): N 117.850 117.850 121.606 -3.756 RESID 367 (A): HA 3.609 3.609 3.986 -0.377 RESID 367 (A): CA 52.150 52.150 54.738 -2.588 RESID 367 (A): CB 15.657 15.657 18.261 -2.603 RESID 367 (A): H 8.063 8.063 8.023 0.040 RESID 368 (A): N 121.249 121.249 120.566 0.683 RESID 368 (A): HA 3.794 3.794 4.098 -0.304 RESID 368 (A): CA 52.158 52.158 54.541 -2.383 RESID 368 (A): CB 14.928 14.928 18.686 -3.758 RESID 368 (A): H 7.859 7.859 7.490 0.369 RESID 369 (I): N 119.144 119.144 119.198 -0.054 RESID 369 (I): HA 2.418 2.418 4.149 -1.731 RESID 369 (I): CA 61.692 61.692 65.564 -3.872 RESID 369 (I): CB 35.390 35.390 38.346 -2.956 RESID 369 (I): H 7.882 7.882 7.997 -0.115 RESID 370 (L): N 116.000 116.000 117.848 -1.848 RESID 370 (L): HA 4.026 4.026 4.347 -0.321 RESID 370 (L): CA 56.252 56.252 56.898 -0.646 RESID 370 (L): H 7.531 7.531 7.724 -0.193 RESID 371 (N): N 121.900 121.900 117.013 4.887 RESID 371 (N): HA 4.272 4.272 4.674 -0.402 RESID 371 (N): CA 54.920 54.920 55.529 -0.610 RESID 371 (N): H 8.794 8.794 7.881 0.913 RESID 372 (D): N 122.226 122.226 121.263 0.963 RESID 372 (D): HA 4.380 4.380 4.629 -0.249 RESID 372 (D): CA 54.500 54.500 55.970 -1.470 RESID 372 (D): H 8.433 8.433 7.753 0.680 RESID 373 (L): N 116.136 116.136 118.747 -2.611 RESID 373 (L): HA 3.952 3.952 4.208 -0.256 RESID 373 (L): CA 54.000 54.000 56.603 -2.603 RESID 373 (L): CB 39.214 39.214 42.513 -3.299 RESID 373 (L): H 7.160 7.160 7.797 -0.637 RESID 374 (F): N 115.300 115.300 113.734 1.566 RESID 374 (F): HA 4.925 4.925 4.591 0.334 RESID 374 (F): CA 54.500 54.500 58.001 -3.501 RESID 374 (F): H 8.226 8.226 7.673 0.553 RESID 375 (G): N 111.513 111.513 108.512 3.001 RESID 375 (G): CA 41.450 41.450 45.515 -4.065 RESID 375 (G): H 8.214 8.214 7.651 0.563 RESID 376 (G): N 99.931 99.931 105.744 -5.813 RESID 376 (G): CA 44.427 44.427 45.212 -0.785 RESID 376 (G): H 7.809 7.809 8.633 -0.824 RESID 377 (V): N 120.948 120.948 119.096 1.852 RESID 377 (V): HA 3.697 3.697 3.485 0.212 RESID 377 (V): CA 62.352 62.352 62.288 0.064 RESID 377 (V): CB 28.975 28.975 32.214 -3.239 RESID 377 (V): H 8.179 8.179 7.438 0.741 RESID 378 (V): N 120.500 120.500 119.286 1.214 RESID 378 (V): H 8.721 8.721 8.655 0.066 RESID 379 (Y): N 123.515 123.515 119.129 4.386 RESID 379 (Y): HA 5.329 5.329 4.670 0.659 RESID 379 (Y): CA 54.013 54.013 57.522 -3.509 RESID 379 (Y): H 7.413 7.413 7.527 -0.114 RESID 380 (A): N 129.080 129.080 124.320 4.760 RESID 380 (A): HA 4.854 4.854 4.877 -0.023 RESID 380 (A): CA 47.930 47.930 50.064 -2.134 RESID 380 (A): CB 21.496 21.496 22.572 -1.076 RESID 380 (A): H 8.189 8.189 7.299 0.890 RESID 381 (G): N 108.093 108.093 106.143 1.950 RESID 381 (G): CA 41.262 41.262 45.778 -4.516 RESID 381 (G): H 8.743 8.743 8.170 0.573 RESID 382 (I): N 123.100 123.100 115.747 7.353 RESID 382 (I): H 8.726 8.726 8.124 0.602 RESID 383 (D): N 129.873 129.873 122.575 7.298 RESID 383 (D): H 8.971 8.971 8.787 0.184 RESID 384 (T): N 110.846 110.846 111.972 -1.126 RESID 384 (T): HA 5.063 5.063 4.551 0.512 RESID 384 (T): CA 56.470 56.470 60.598 -4.128 RESID 384 (T): H 8.108 8.108 8.213 -0.105 RESID 385 (D): N 122.048 122.048 125.792 -3.744 RESID 385 (D): H 8.836 8.836 8.091 0.745 RESID 387 (H): N 120.392 120.392 116.834 3.558 RESID 387 (H): H 8.312 8.312 7.291 1.021 RESID 388 (K): N 120.498 120.498 119.472 1.026 RESID 388 (K): HA 3.817 3.817 4.379 -0.562 RESID 388 (K): CA 54.250 54.250 56.044 -1.794 RESID 388 (K): H 8.883 8.883 8.533 0.350 RESID 389 (Y): N 122.538 122.538 116.185 6.353 RESID 389 (Y): H 8.160 8.160 8.377 -0.217 RESID 391 (I): N 113.417 113.417 114.532 -1.115 RESID 391 (I): H 7.618 7.618 7.678 -0.060 RESID 392 (G): N 111.945 111.945 111.643 0.302 RESID 392 (G): CA 42.598 42.598 46.016 -3.418 RESID 392 (G): H 7.930 7.930 8.018 -0.088 RESID 393 (S): N 113.089 113.089 115.571 -2.482 RESID 393 (S): H 7.196 7.196 7.597 -0.401 RESID 394 (G): N 108.600 108.600 107.778 0.822 RESID 394 (G): H 8.746 8.746 8.198 0.548 RESID 395 (R): N 120.260 120.260 121.120 -0.860 RESID 395 (R): HA 5.564 5.564 5.458 0.106 RESID 395 (R): CA 51.600 51.600 55.329 -3.729 RESID 395 (R): H 9.139 9.139 8.974 0.165 RESID 396 (V): N 120.090 120.090 120.082 0.008 RESID 396 (V): HA 4.788 4.788 4.908 -0.120 RESID 396 (V): CA 58.000 58.000 60.177 -2.177 RESID 396 (V): CB 32.857 32.857 35.929 -3.072 RESID 396 (V): H 8.423 8.423 8.662 -0.239 RESID 397 (T): N 124.606 124.606 119.969 4.637 RESID 397 (T): HA 4.985 4.985 5.748 -0.763 RESID 397 (T): CA 60.002 60.002 61.172 -1.170 RESID 397 (T): CB 67.882 67.882 71.992 -4.110 RESID 397 (T): H 8.805 8.805 8.527 0.278 RESID 398 (F): N 126.100 126.100 121.239 4.861 RESID 398 (F): H 8.785 8.785 8.535 0.250 RESID 399 (N): N 117.163 117.163 115.848 1.315 RESID 399 (N): HA 4.774 4.774 4.822 -0.048 RESID 399 (N): CA 49.092 49.092 53.003 -3.911 RESID 399 (N): CB 35.667 35.667 40.881 -5.214 RESID 399 (N): H 9.829 9.829 8.513 1.316 RESID 400 (N): N 112.800 112.800 117.584 -4.784 RESID 400 (N): H 7.463 7.463 7.996 -0.533 RESID 402 (R): N 121.748 121.748 120.573 1.175 RESID 402 (R): HA 3.973 3.973 4.243 -0.270 RESID 402 (R): CA 57.435 57.435 57.769 -0.334 RESID 402 (R): CB 26.349 26.349 29.726 -3.377 RESID 402 (R): H 8.229 8.229 8.379 -0.150 RESID 403 (S): N 118.948 118.948 115.438 3.510 RESID 403 (S): HA 3.851 3.851 4.232 -0.381 RESID 403 (S): CA 60.250 60.250 60.877 -0.627 RESID 403 (S): H 8.802 8.802 8.358 0.444 RESID 404 (Y): N 119.114 119.114 123.353 -4.239 RESID 404 (Y): HA 3.098 3.098 2.628 0.470 RESID 404 (Y): CA 57.900 57.900 61.088 -3.188 RESID 404 (Y): H 6.273 6.273 7.580 -1.307 RESID 405 (L): N 118.922 118.922 116.432 2.490 RESID 405 (L): HA 3.601 3.601 3.747 -0.146 RESID 405 (L): CA 54.392 54.392 56.965 -2.573 RESID 405 (L): CB 38.557 38.557 40.887 -2.330 RESID 405 (L): H 8.370 8.370 7.469 0.901 RESID 406 (K): N 121.677 121.677 118.561 3.116 RESID 406 (K): HA 3.770 3.770 3.740 0.030 RESID 406 (K): CA 56.578 56.578 57.973 -1.395 RESID 406 (K): CB 29.777 29.777 31.257 -1.480 RESID 406 (K): H 8.067 8.067 7.350 0.717 RESID 407 (A): N 124.032 124.032 121.027 3.005 RESID 407 (A): HA 2.489 2.489 3.955 -1.466 RESID 407 (A): CA 51.700 51.700 54.599 -2.899 RESID 407 (A): CB 15.627 15.627 18.656 -3.029 RESID 407 (A): H 7.057 7.057 7.033 0.024 RESID 408 (V): N 114.114 114.114 112.906 1.208 RESID 408 (V): HA 3.221 3.221 3.911 -0.690 RESID 408 (V): CA 62.780 62.780 64.421 -1.641 RESID 408 (V): CB 28.727 28.727 31.407 -2.680 RESID 408 (V): H 7.564 7.564 7.190 0.374 RESID 409 (S): N 114.964 114.964 112.753 2.211 RESID 409 (S): HA 4.128 4.128 4.529 -0.401 RESID 409 (S): CA 58.000 58.000 58.246 -0.246 RESID 409 (S): CB 60.300 60.300 63.528 -3.228 RESID 409 (S): H 7.828 7.828 7.376 0.452 RESID 410 (A): N 124.700 124.700 122.186 2.514 RESID 410 (A): HA 4.186 4.186 4.515 -0.329 RESID 410 (A): CA 52.140 52.140 51.937 0.203 RESID 410 (A): CB 16.259 16.259 20.292 -4.033 RESID 410 (A): H 7.578 7.578 7.520 0.058 RESID 411 (A): N 114.795 114.795 122.311 -7.516 RESID 411 (A): HA 3.994 3.994 4.382 -0.388 RESID 411 (A): CA 54.810 54.810 51.637 3.173 RESID 411 (A): CB 16.048 16.048 18.926 -2.878 RESID 411 (A): H 7.303 7.303 7.480 -0.177 RESID 412 (F): N 119.797 119.797 115.893 3.904 RESID 412 (F): HA 5.575 5.575 4.313 1.262 RESID 412 (F): CA 53.941 53.941 56.153 -2.212 RESID 412 (F): H 9.102 9.102 7.359 1.743 RESID 413 (V): N 118.100 118.100 114.801 3.299 RESID 413 (V): CB 33.457 33.457 32.508 0.950 RESID 413 (V): H 8.431 8.431 7.040 1.391 RESID 414 (E): N 128.544 128.544 121.986 6.558 RESID 414 (E): H 9.074 9.074 8.443 0.631 RESID 415 (I): N 130.110 130.110 125.640 4.470 RESID 415 (I): HA 4.744 4.744 4.210 0.534 RESID 415 (I): CA 58.590 58.590 59.665 -1.075 RESID 415 (I): CB 36.879 36.879 41.772 -4.893 RESID 415 (I): H 9.157 9.157 7.752 1.405 RESID 416 (K): N 128.903 128.903 123.137 5.766 RESID 416 (K): HA 4.899 4.899 5.278 -0.379 RESID 416 (K): CA 52.900 52.900 55.400 -2.500 RESID 416 (K): CB 31.429 31.429 36.345 -4.916 RESID 416 (K): H 9.188 9.188 8.527 0.661 RESID 417 (T): N 114.892 114.892 117.195 -2.303 RESID 417 (T): HA 4.975 4.975 4.660 0.315 RESID 417 (T): CA 56.351 56.351 60.298 -3.947 RESID 417 (T): CB 69.511 69.511 68.582 0.929 RESID 417 (T): H 8.111 8.111 8.315 -0.204 RESID 418 (T): N 112.648 112.648 112.416 0.232 RESID 418 (T): H 8.425 8.425 8.257 0.168 RESID 419 (K): N 117.514 117.514 118.089 -0.575 RESID 419 (K): HA 4.380 4.380 4.508 -0.128 RESID 419 (K): CA 53.052 53.052 56.756 -3.704 RESID 419 (K): CB 31.597 31.597 34.094 -2.497 RESID 419 (K): H 7.434 7.434 7.890 -0.456 RESID 420 (F): N 114.295 114.295 117.054 -2.759 RESID 420 (F): HA 4.786 4.786 4.867 -0.081 RESID 420 (F): CA 54.310 54.310 56.148 -1.839 RESID 420 (F): H 6.846 6.846 7.284 -0.438 RESID 421 (T): N 116.997 116.997 112.102 4.895 RESID 421 (T): HA 5.484 5.484 5.301 0.183 RESID 421 (T): CA 58.181 58.181 60.952 -2.771 RESID 421 (T): CB 68.522 68.522 70.343 -1.821 RESID 421 (T): H 8.457 8.457 8.267 0.190 RESID 422 (K): N 127.338 127.338 123.234 4.104 RESID 422 (K): HA 4.773 4.773 4.610 0.163 RESID 422 (K): CA 51.806 51.806 55.381 -3.575 RESID 422 (K): CB 34.500 34.500 36.184 -1.683 RESID 422 (K): H 9.327 9.327 8.574 0.753 RESID 423 (K): N 129.354 129.354 120.452 8.902 RESID 423 (K): HA 5.247 5.247 4.694 0.553 RESID 423 (K): CA 52.791 52.791 54.805 -2.014 RESID 423 (K): CB 30.057 30.057 36.694 -6.636 RESID 423 (K): H 8.660 8.660 8.074 0.586 RESID 424 (V): N 122.158 122.158 114.678 7.480 RESID 424 (V): H 8.977 8.977 8.165 0.812 RESID 425 (Q): N 123.397 123.397 121.403 1.994 RESID 425 (Q): H 8.066 8.066 8.006 0.060 RESID 426 (I): N 125.659 125.659 124.922 0.737 RESID 426 (I): CB 36.930 36.930 38.578 -1.648 RESID 426 (I): H 8.556 8.556 8.231 0.325 RESID 427 (D): N 127.578 127.578 129.300 -1.722 RESID 427 (D): HA 5.455 5.455 4.925 0.530 RESID 427 (D): CA 48.983 48.983 51.324 -2.341 RESID 427 (D): CB 42.093 42.093 43.229 -1.136 RESID 427 (D): H 9.099 9.099 8.221 0.878 RESID 429 (Y): N 124.600 124.600 122.800 1.800 RESID 429 (Y): H 8.357 8.357 9.084 -0.727 N HA C CA CB H RESID 220 (W): 5.242 -0.935 ----- -1.276 ----- 1.191 RESID 221 (S): 8.329 0.377 ----- -4.910 -2.256 -0.741 RESID 222 (G): -2.108 ----- ----- -4.050 ----- -3.160 RESID 223 (Q): 2.066 0.094 ----- -4.044 -1.361 -0.379 RESID 224 (L): 4.275 -0.134 ----- -1.593 ----- 0.883 RESID 226 (P): ----- -0.035 ----- -3.191 -2.756 ----- RESID 227 (R): 2.048 ----- ----- ----- -3.591 -0.162 RESID 228 (N): 1.326 ----- ----- ----- -4.981 -0.416 RESID 229 (Y): 0.911 ----- ----- ----- ----- -0.159 RESID 232 (P): ----- -0.464 ----- -3.055 ----- ----- RESID 233 (I): 7.067 -0.395 ----- -0.680 -4.720 -0.312 RESID 234 (Y): 6.002 0.407 ----- -2.278 ----- 0.690 RESID 235 (S): -5.295 ----- ----- ----- ----- 0.107 RESID 236 (C): 9.989 0.122 ----- -0.788 -0.338 0.193 RESID 237 (K): 6.220 -0.747 ----- -3.163 ----- 0.569 RESID 238 (V): 4.528 ----- ----- ----- ----- 0.917 RESID 239 (F): 0.427 ----- ----- ----- ----- -1.528 RESID 240 (L): 2.166 0.159 ----- -3.809 -4.623 0.146 RESID 241 (G): -3.498 ----- ----- -1.314 ----- 0.570 RESID 242 (G): 2.754 ----- ----- ----- ----- -0.621 RESID 243 (V): -4.821 ----- ----- ----- ----- -1.096 RESID 245 (W): 2.514 ----- ----- ----- ----- 0.528 RESID 246 (D): -3.940 ----- ----- ----- ----- -0.512 RESID 247 (I): 2.929 -0.190 ----- -4.230 ----- -0.655 RESID 248 (T): -6.462 ----- ----- ----- ----- -1.268 RESID 249 (E): 5.641 ----- ----- ----- ----- 1.335 RESID 250 (A): -3.129 -0.155 ----- -2.529 -2.764 0.230 RESID 251 (G): -0.765 ----- ----- ----- ----- -0.810 RESID 252 (L): 6.160 -0.385 ----- -0.913 -1.914 0.662 RESID 253 (V): 2.742 -0.308 ----- -0.121 -3.484 1.245 RESID 254 (N): -0.554 -0.585 ----- -1.819 -4.152 0.853 RESID 255 (T): 1.286 -0.409 ----- 0.359 -2.411 -0.355 RESID 256 (F): -3.628 -0.823 ----- 1.229 -1.854 0.330 RESID 257 (R): -1.477 ----- ----- ----- ----- 1.280 RESID 258 (V): -3.494 -0.310 ----- -0.209 -5.923 -1.358 RESID 259 (F): 0.023 ----- ----- ----- ----- -0.593 RESID 260 (G): 4.275 ----- ----- ----- ----- -0.123 RESID 261 (S): -2.743 -0.274 ----- -1.423 -3.256 -0.446 RESID 262 (L): 2.599 ----- ----- ----- ----- -0.101 RESID 263 (S): -0.306 ----- ----- ----- -1.557 -0.679 RESID 264 (V): 1.482 ----- ----- ----- -2.044 0.093 RESID 265 (E): 0.517 -0.392 ----- -4.038 -2.636 0.589 RESID 268 (G): 4.664 ----- ----- ----- ----- 0.502 RESID 269 (K): 5.574 ----- ----- ----- ----- -0.820 RESID 270 (D): -3.935 ----- ----- ----- ----- -0.341 RESID 271 (G): 2.400 ----- ----- ----- ----- -0.309 RESID 273 (H): -3.810 ----- ----- ----- ----- -0.253 RESID 275 (R): 3.135 ----- ----- ----- ----- 0.690 RESID 276 (C): -2.439 ----- ----- ----- ----- -0.716 RESID 281 (Y): -2.379 0.266 ----- -3.226 ----- -0.865 RESID 282 (V): -2.999 ----- ----- ----- -1.174 -0.364 RESID 283 (Y): -1.776 ----- ----- ----- ----- 0.905 RESID 284 (L): 1.768 -0.369 ----- -4.375 ----- 0.393 RESID 285 (V): 2.186 -0.421 ----- -2.440 -7.004 -0.049 RESID 286 (F): 3.929 -0.534 ----- -1.081 ----- -0.684 RESID 287 (E): -0.569 -0.541 ----- 1.236 ----- -0.748 RESID 288 (L): -2.980 0.162 ----- -3.738 -0.944 0.577 RESID 289 (E): 1.409 ----- ----- ----- ----- -0.377 RESID 290 (K): -1.005 -0.323 ----- -2.150 -3.346 0.087 RESID 291 (S): 2.379 -0.147 ----- -1.602 -2.503 -0.341 RESID 292 (V): -0.534 -0.467 ----- -2.361 -2.829 -0.129 RESID 293 (R): -1.031 -0.458 ----- -1.809 ----- -0.666 RESID 294 (S): 0.896 -0.126 ----- -1.730 -3.437 0.419 RESID 295 (L): 6.211 -1.480 ----- -2.815 ----- 0.234 RESID 296 (L): 0.790 0.425 ----- -1.063 -4.422 0.674 RESID 297 (Q): 2.977 -0.219 ----- -0.607 -4.324 0.233 RESID 298 (A): -1.168 ----- ----- ----- -2.434 0.215 RESID 299 (C): -0.345 0.552 ----- -2.002 ----- -0.401 RESID 300 (S): 1.518 ----- ----- ----- -2.272 0.774 RESID 301 (H): 3.454 0.900 ----- -5.898 -1.789 -0.090 RESID 302 (D): 4.931 -0.055 ----- -3.584 ----- 1.362 RESID 303 (P): ----- 0.408 ----- -3.726 -3.162 ----- RESID 304 (L): 9.668 -1.213 ----- -1.648 -5.807 0.830 RESID 305 (S): 3.325 -0.204 ----- -2.972 -4.071 -0.551 RESID 306 (P): ----- 0.004 ----- -2.939 ----- ----- RESID 307 (D): 1.736 ----- ----- ----- -2.518 -0.231 RESID 308 (G): 1.200 ----- ----- -2.286 ----- 0.092 RESID 309 (L): 1.122 -0.232 ----- -2.664 -3.951 0.275 RESID 310 (S): -2.189 ----- ----- ----- -3.411 -0.315 RESID 311 (E): -3.152 ----- ----- ----- -3.997 0.052 RESID 312 (Y): 2.009 ----- ----- ----- -4.498 0.564 RESID 313 (Y): 3.412 -0.688 ----- -2.345 ----- 0.498 RESID 314 (F): 5.750 0.632 ----- -2.063 ----- 0.826 RESID 315 (K): 8.892 0.486 ----- -1.552 -4.550 0.860 RESID 316 (M): 1.849 ----- ----- ----- 0.148 0.337 RESID 317 (S): 0.238 ----- ----- ----- 0.341 0.765 RESID 318 (S): 2.087 ----- ----- ----- ----- 0.522 RESID 320 (R): -4.433 ----- ----- ----- ----- -0.199 RESID 321 (M): 0.308 ----- ----- ----- ----- -0.150 RESID 322 (R): 3.127 ----- ----- ----- ----- 0.164 RESID 323 (C): 0.897 ----- ----- ----- -3.649 0.150 RESID 324 (K): 5.796 ----- ----- ----- ----- 1.068 RESID 325 (E): 5.415 ----- ----- ----- -4.746 0.214 RESID 326 (V): 4.985 ----- ----- ----- -2.248 0.351 RESID 327 (Q): 1.992 ----- ----- ----- ----- 0.867 RESID 328 (V): 3.458 ----- ----- ----- ----- 0.354 RESID 329 (I): 0.563 ----- ----- ----- ----- 1.238 RESID 331 (W): 1.883 0.044 ----- -2.082 ----- 2.374 RESID 332 (V): 4.836 ----- ----- ----- -5.100 0.692 RESID 333 (L): -1.404 -0.000 ----- -1.625 -4.191 0.470 RESID 334 (A): 3.012 0.206 ----- -1.335 -1.629 -0.323 RESID 335 (D): -0.664 0.088 ----- -2.187 ----- 0.219 RESID 336 (S): -1.868 ----- ----- ----- ----- 0.238 RESID 337 (N): 0.689 0.253 ----- -1.798 1.450 -0.183 RESID 338 (F): -1.125 ----- ----- ----- ----- 0.616 RESID 339 (V): 6.076 0.118 ----- -3.188 -4.635 0.458 RESID 340 (R): 2.875 -0.248 ----- -2.473 -2.472 -0.668 RESID 341 (S): -1.801 0.452 ----- -4.993 -2.114 -0.331 RESID 345 (R): -1.327 ----- ----- ----- ----- -0.091 RESID 346 (L): 6.549 ----- ----- ----- ----- 0.205 RESID 347 (D): 5.201 ----- ----- ----- -4.472 -1.056 RESID 348 (P): ----- -0.462 ----- -1.492 ----- ----- RESID 349 (S): 1.549 ----- ----- ----- ----- -0.332 RESID 350 (R): -1.175 -0.067 ----- -3.857 ----- -0.184 RESID 351 (T): 2.591 0.079 ----- -2.960 -3.506 -0.402 RESID 352 (V): -5.427 0.545 ----- -5.094 ----- 0.923 RESID 353 (F): 2.190 ----- ----- ----- ----- 1.122 RESID 354 (V): ----- 0.068 ----- -2.699 ----- ----- RESID 355 (G): 2.813 ----- ----- -2.769 ----- 0.819 RESID 356 (A): 0.348 -0.137 ----- -3.689 -2.739 -0.302 RESID 357 (L): 2.145 ----- ----- ----- ----- 0.567 RESID 359 (G): 8.665 ----- ----- ----- ----- -0.455 RESID 360 (M): 0.350 -0.289 ----- -0.563 -3.627 2.073 RESID 361 (L): -4.511 ----- ----- ----- -7.108 -0.625 RESID 362 (N): 1.063 ----- ----- ----- ----- -1.073 RESID 363 (A): 0.404 ----- ----- ----- -4.165 -0.006 RESID 364 (E): 1.143 -1.365 ----- -2.780 ----- -0.277 RESID 365 (A): -1.141 -0.747 ----- -2.746 -2.211 0.047 RESID 366 (L): -0.594 -0.489 ----- -2.644 ----- 0.122 RESID 367 (A): -3.756 -0.377 ----- -2.588 -2.603 0.040 RESID 368 (A): 0.683 -0.304 ----- -2.383 -3.758 0.369 RESID 369 (I): -0.054 -1.731 ----- -3.872 -2.956 -0.115 RESID 370 (L): -1.848 -0.321 ----- -0.646 ----- -0.193 RESID 371 (N): 4.887 -0.402 ----- -0.610 ----- 0.913 RESID 372 (D): 0.963 -0.249 ----- -1.470 ----- 0.680 RESID 373 (L): -2.611 -0.256 ----- -2.603 -3.299 -0.637 RESID 374 (F): 1.566 0.334 ----- -3.501 ----- 0.553 RESID 375 (G): 3.001 ----- ----- -4.065 ----- 0.563 RESID 376 (G): -5.813 ----- ----- -0.785 ----- -0.824 RESID 377 (V): 1.852 0.212 ----- 0.064 -3.239 0.741 RESID 378 (V): 1.214 ----- ----- ----- ----- 0.066 RESID 379 (Y): 4.386 0.659 ----- -3.509 ----- -0.114 RESID 380 (A): 4.760 -0.023 ----- -2.134 -1.076 0.890 RESID 381 (G): 1.950 ----- ----- -4.516 ----- 0.573 RESID 382 (I): 7.353 ----- ----- ----- ----- 0.602 RESID 383 (D): 7.298 ----- ----- ----- ----- 0.184 RESID 384 (T): -1.126 0.512 ----- -4.128 ----- -0.105 RESID 385 (D): -3.744 ----- ----- ----- ----- 0.745 RESID 387 (H): 3.558 ----- ----- ----- ----- 1.021 RESID 388 (K): 1.026 -0.562 ----- -1.794 ----- 0.350 RESID 389 (Y): 6.353 ----- ----- ----- ----- -0.217 RESID 391 (I): -1.115 ----- ----- ----- ----- -0.060 RESID 392 (G): 0.302 ----- ----- -3.418 ----- -0.088 RESID 393 (S): -2.482 ----- ----- ----- ----- -0.401 RESID 394 (G): 0.822 ----- ----- ----- ----- 0.548 RESID 395 (R): -0.860 0.106 ----- -3.729 ----- 0.165 RESID 396 (V): 0.008 -0.120 ----- -2.177 -3.072 -0.239 RESID 397 (T): 4.637 -0.763 ----- -1.170 -4.110 0.278 RESID 398 (F): 4.861 ----- ----- ----- ----- 0.250 RESID 399 (N): 1.315 -0.048 ----- -3.911 -5.214 1.316 RESID 400 (N): -4.784 ----- ----- ----- ----- -0.533 RESID 402 (R): 1.175 -0.270 ----- -0.334 -3.377 -0.150 RESID 403 (S): 3.510 -0.381 ----- -0.627 ----- 0.444 RESID 404 (Y): -4.239 0.470 ----- -3.188 ----- -1.307 RESID 405 (L): 2.490 -0.146 ----- -2.573 -2.330 0.901 RESID 406 (K): 3.116 0.030 ----- -1.395 -1.480 0.717 RESID 407 (A): 3.005 -1.466 ----- -2.899 -3.029 0.024 RESID 408 (V): 1.208 -0.690 ----- -1.641 -2.680 0.374 RESID 409 (S): 2.211 -0.401 ----- -0.246 -3.228 0.452 RESID 410 (A): 2.514 -0.329 ----- 0.203 -4.033 0.058 RESID 411 (A): -7.516 -0.388 ----- 3.173 -2.878 -0.177 RESID 412 (F): 3.904 1.262 ----- -2.212 ----- 1.743 RESID 413 (V): 3.299 ----- ----- ----- 0.950 1.391 RESID 414 (E): 6.558 ----- ----- ----- ----- 0.631 RESID 415 (I): 4.470 0.534 ----- -1.075 -4.893 1.405 RESID 416 (K): 5.766 -0.379 ----- -2.500 -4.916 0.661 RESID 417 (T): -2.303 0.315 ----- -3.947 0.929 -0.204 RESID 418 (T): 0.232 ----- ----- ----- ----- 0.168 RESID 419 (K): -0.575 -0.128 ----- -3.704 -2.497 -0.456 RESID 420 (F): -2.759 -0.081 ----- -1.839 ----- -0.438 RESID 421 (T): 4.895 0.183 ----- -2.771 -1.821 0.190 RESID 422 (K): 4.104 0.163 ----- -3.575 -1.683 0.753 RESID 423 (K): 8.902 0.553 ----- -2.014 -6.636 0.586 RESID 424 (V): 7.480 ----- ----- ----- ----- 0.812 RESID 425 (Q): 1.994 ----- ----- ----- ----- 0.060 RESID 426 (I): 0.737 ----- ----- ----- -1.648 0.325 RESID 427 (D): -1.722 0.530 ----- -2.341 -1.136 0.878 RESID 429 (Y): 1.800 ----- ----- ----- ----- -0.727 DATA CS_STAT_INFO N RMS: 3.699 ppm Count: 183 Average Difference: -1.409 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.532 ppm Count: 118 Average Difference: 0.143 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.728 ppm Count: 110 Average Difference: 2.300 +/- 1.473 ppm DATA CS_STAT_INFO CB RMS: 3.443 ppm Count: 87 Average Difference: 3.013 +/- 1.675 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 183 Average Difference: -0.148 +/- 0.700 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 117.491 0.843 RESID 219 (T): HA 5.384 5.384 4.408 0.976 RESID 219 (T): CA 58.269 58.269 62.715 -4.446 RESID 219 (T): CB 68.806 68.806 69.387 -0.581 RESID 219 (T): H 8.421 8.421 7.888 0.533 RESID 220 (W): N 127.382 127.382 126.100 1.282 RESID 220 (W): HA 3.996 3.996 4.937 -0.941 RESID 220 (W): CA 55.000 55.000 56.553 -1.553 RESID 220 (W): H 9.133 9.133 8.440 0.693 RESID 221 (S): N 122.792 122.792 114.582 8.210 RESID 221 (S): HA 5.120 5.120 4.581 0.539 RESID 221 (S): CA 52.900 52.900 58.232 -5.332 RESID 221 (S): CB 61.927 61.927 65.674 -3.747 RESID 221 (S): H 7.618 7.618 8.459 -0.841 RESID 222 (G): N 110.643 110.643 109.666 0.977 RESID 222 (G): CA 42.152 42.152 46.354 -4.202 RESID 222 (G): H 6.147 6.147 9.162 -3.015 RESID 223 (Q): N 120.048 120.048 118.108 1.940 RESID 223 (Q): HA 4.341 4.341 4.585 -0.244 RESID 223 (Q): CA 51.722 51.722 54.811 -3.089 RESID 223 (Q): CB 27.535 27.535 29.567 -2.032 RESID 223 (Q): H 8.162 8.162 8.546 -0.384 RESID 224 (L): N 125.262 125.262 121.980 3.282 RESID 224 (L): HA 4.482 4.482 4.683 -0.201 RESID 224 (L): CA 50.405 50.405 52.901 -2.496 RESID 224 (L): H 8.665 8.665 8.235 0.430 RESID 226 (P): HA 4.329 4.329 4.491 -0.162 RESID 226 (P): CA 59.760 59.760 62.724 -2.963 RESID 226 (P): CB 29.449 29.449 32.576 -3.127 RESID 227 (R): N 122.698 122.698 119.605 3.093 RESID 227 (R): CB 27.382 27.382 32.387 -5.005 RESID 227 (R): H 8.360 8.360 8.473 -0.113 RESID 228 (N): N 121.950 121.950 120.476 1.474 RESID 228 (N): CB 36.648 36.648 41.329 -4.681 RESID 228 (N): H 8.079 8.079 8.703 -0.624 RESID 229 (Y): N 122.445 122.445 120.289 2.156 RESID 229 (Y): H 8.097 8.097 8.472 -0.375 RESID 232 (P): HA 4.058 4.058 4.229 -0.171 RESID 232 (P): CA 60.250 60.250 64.565 -4.315 RESID 233 (I): N 121.786 121.786 110.919 10.867 RESID 233 (I): HA 3.912 3.912 4.447 -0.535 RESID 233 (I): CA 57.622 57.622 58.544 -0.922 RESID 233 (I): CB 36.481 36.481 40.920 -4.439 RESID 233 (I): H 7.155 7.155 6.997 0.158 RESID 234 (Y): N 127.356 127.356 120.608 6.748 RESID 234 (Y): HA 5.236 5.236 4.738 0.498 RESID 234 (Y): CA 55.430 55.430 57.936 -2.506 RESID 234 (Y): H 9.224 9.224 8.473 0.751 RESID 235 (S): N 112.271 112.271 115.528 -3.257 RESID 235 (S): H 8.877 8.877 9.092 -0.215 RESID 236 (C): N 124.858 124.858 120.091 4.767 RESID 236 (C): HA 4.248 4.248 4.801 -0.553 RESID 236 (C): CA 59.670 59.670 59.239 0.431 RESID 236 (C): CB 25.062 25.062 26.033 -0.971 RESID 236 (C): H 8.948 8.948 8.606 0.342 RESID 237 (K): N 123.248 123.248 121.377 1.871 RESID 237 (K): HA 4.149 4.149 4.981 -0.833 RESID 237 (K): CA 52.165 52.165 54.962 -2.797 RESID 237 (K): H 8.363 8.363 7.519 0.844 RESID 238 (V): N 124.132 124.132 124.465 -0.333 RESID 238 (V): H 9.080 9.080 8.024 1.056 RESID 239 (F): N 126.834 126.834 127.626 -0.792 RESID 239 (F): H 7.575 7.575 8.675 -1.100 RESID 240 (L): N 128.660 128.660 126.904 1.756 RESID 240 (L): HA 5.082 5.082 4.816 0.266 RESID 240 (L): CA 49.530 49.530 53.314 -3.784 RESID 240 (L): CB 41.377 41.377 45.136 -3.759 RESID 240 (L): H 7.990 7.990 7.932 0.058 RESID 241 (G): N 108.701 108.701 111.811 -3.110 RESID 241 (G): CA 42.102 42.102 43.579 -1.477 RESID 241 (G): H 8.998 8.998 8.011 0.987 RESID 242 (G): N 114.200 114.200 108.011 6.189 RESID 242 (G): H 8.149 8.149 8.590 -0.441 RESID 243 (V): N 114.096 114.096 115.540 -1.444 RESID 243 (V): H 7.185 7.185 7.490 -0.305 RESID 245 (W): N 122.000 122.000 116.720 5.280 RESID 245 (W): H 7.841 7.841 8.863 -1.022 RESID 246 (D): N 115.729 115.729 117.377 -1.648 RESID 246 (D): H 8.175 8.175 8.191 -0.016 RESID 247 (I): N 123.227 123.227 117.812 5.415 RESID 247 (I): HA 4.173 4.173 4.543 -0.370 RESID 247 (I): CA 56.390 56.390 58.975 -2.585 RESID 247 (I): H 7.183 7.183 7.314 -0.131 RESID 248 (T): N 111.824 111.824 110.309 1.515 RESID 248 (T): H 7.081 7.081 7.771 -0.690 RESID 249 (E): N 122.568 122.568 119.614 2.954 RESID 249 (E): H 9.388 9.388 8.459 0.929 RESID 250 (A): N 120.003 120.003 121.172 -1.169 RESID 250 (A): HA 4.114 4.114 4.133 -0.019 RESID 250 (A): CA 52.160 52.160 53.481 -1.321 RESID 250 (A): CB 15.232 15.232 18.398 -3.166 RESID 250 (A): H 8.553 8.553 7.524 1.029 RESID 251 (G): N 106.716 106.716 107.711 -0.995 RESID 251 (G): H 7.876 7.876 8.244 -0.368 RESID 252 (L): N 124.802 124.802 117.778 7.024 RESID 252 (L): HA 4.080 4.080 4.192 -0.112 RESID 252 (L): CA 56.032 56.032 56.447 -0.415 RESID 252 (L): CB 39.480 39.480 41.402 -1.922 RESID 252 (L): H 8.174 8.174 7.378 0.796 RESID 253 (V): N 121.300 121.300 119.299 2.001 RESID 253 (V): HA 3.522 3.522 3.696 -0.174 RESID 253 (V): CA 64.731 64.731 65.335 -0.604 RESID 253 (V): CB 28.747 28.747 31.815 -3.068 RESID 253 (V): H 8.880 8.880 7.566 1.314 RESID 254 (N): N 116.340 116.340 116.107 0.233 RESID 254 (N): HA 4.308 4.308 4.758 -0.450 RESID 254 (N): CA 53.290 53.290 54.814 -1.524 RESID 254 (N): CB 35.320 35.320 38.647 -3.327 RESID 254 (N): H 8.499 8.499 7.675 0.824 RESID 255 (T): N 115.397 115.397 112.790 2.607 RESID 255 (T): HA 3.875 3.875 4.094 -0.219 RESID 255 (T): CA 63.700 63.700 64.497 -0.797 RESID 255 (T): CB 66.312 66.312 68.908 -2.596 RESID 255 (T): H 7.574 7.574 7.530 0.044 RESID 256 (F): N 115.046 115.046 118.370 -3.324 RESID 256 (F): HA 3.912 3.912 4.589 -0.677 RESID 256 (F): CA 57.800 57.800 59.434 -1.635 RESID 256 (F): CB 37.757 37.757 39.620 -1.863 RESID 256 (F): H 7.699 7.699 7.442 0.257 RESID 257 (R): N 121.296 121.296 118.979 2.317 RESID 257 (R): H 8.681 8.681 8.169 0.512 RESID 258 (V): N 116.546 116.546 113.907 2.639 RESID 258 (V): HA 3.845 3.845 4.074 -0.229 RESID 258 (V): CA 60.390 60.390 61.969 -1.579 RESID 258 (V): CB 27.726 27.726 32.589 -4.863 RESID 258 (V): H 6.883 6.883 7.823 -0.940 RESID 259 (F): N 119.602 119.602 122.007 -2.405 RESID 259 (F): H 7.684 7.684 8.550 -0.866 RESID 260 (G): N 110.406 110.406 107.029 3.377 RESID 260 (G): H 7.697 7.697 7.807 -0.110 RESID 261 (S): N 113.212 113.212 115.183 -1.971 RESID 261 (S): HA 4.345 4.345 4.345 0.000 RESID 261 (S): CA 57.250 57.250 59.165 -1.915 RESID 261 (S): CB 60.450 60.450 63.417 -2.967 RESID 261 (S): H 8.055 8.055 8.608 -0.553 RESID 262 (L): N 123.927 123.927 127.077 -3.150 RESID 262 (L): H 8.198 8.198 8.310 -0.112 RESID 263 (S): N 114.000 114.000 121.460 -7.460 RESID 263 (S): CB 63.076 63.076 65.044 -1.968 RESID 263 (S): H 8.140 8.140 9.086 -0.946 RESID 264 (V): N 120.126 120.126 121.647 -1.521 RESID 264 (V): CB 31.628 31.628 36.085 -4.457 RESID 264 (V): H 8.553 8.553 8.496 0.057 RESID 265 (E): N 123.514 123.514 126.064 -2.550 RESID 265 (E): HA 4.422 4.422 4.866 -0.444 RESID 265 (E): CA 51.700 51.700 55.662 -3.962 RESID 265 (E): CB 31.202 31.202 33.223 -2.021 RESID 265 (E): H 8.861 8.861 8.210 0.651 RESID 268 (G): N 112.592 112.592 109.582 3.010 RESID 268 (G): H 8.896 8.896 6.360 2.536 RESID 269 (K): N 126.481 126.481 117.504 8.977 RESID 269 (K): H 7.894 7.894 8.370 -0.476 RESID 270 (D): N 115.400 115.400 118.041 -2.641 RESID 270 (D): H 8.089 8.089 7.986 0.103 RESID 271 (G): N 109.648 109.648 109.112 0.536 RESID 271 (G): H 7.611 7.611 7.708 -0.097 RESID 273 (H): N 116.400 116.400 118.542 -2.142 RESID 273 (H): H 8.380 8.380 8.736 -0.356 RESID 275 (R): N 119.450 119.450 119.206 0.244 RESID 275 (R): H 8.495 8.495 8.410 0.085 RESID 276 (C): N 117.181 117.181 121.170 -3.989 RESID 276 (C): H 7.753 7.753 7.896 -0.143 RESID 281 (Y): N 116.558 116.558 117.789 -1.231 RESID 281 (Y): HA 5.293 5.293 4.831 0.462 RESID 281 (Y): CA 52.922 52.922 56.403 -3.481 RESID 281 (Y): H 7.075 7.075 8.054 -0.979 RESID 282 (V): N 111.700 111.700 113.947 -2.247 RESID 282 (V): CB 33.442 33.442 34.645 -1.203 RESID 282 (V): H 7.955 7.955 8.083 -0.128 RESID 283 (Y): N 116.199 116.199 117.044 -0.845 RESID 283 (Y): H 8.912 8.912 8.083 0.829 RESID 284 (L): N 120.900 120.900 119.913 0.987 RESID 284 (L): HA 4.508 4.508 4.960 -0.452 RESID 284 (L): CA 49.870 49.870 54.371 -4.501 RESID 284 (L): H 8.668 8.668 8.336 0.332 RESID 285 (V): N 122.632 122.632 124.756 -2.124 RESID 285 (V): HA 4.139 4.139 5.358 -1.219 RESID 285 (V): CA 58.218 58.218 60.990 -2.772 RESID 285 (V): CB 28.092 28.092 35.008 -6.916 RESID 285 (V): H 8.575 8.575 8.322 0.253 RESID 286 (F): N 128.106 128.106 122.853 5.253 RESID 286 (F): HA 4.171 4.171 5.293 -1.122 RESID 286 (F): CA 56.000 56.000 54.905 1.095 RESID 286 (F): H 8.610 8.610 8.876 -0.266 RESID 287 (E): N 119.800 119.800 118.656 1.144 RESID 287 (E): HA 4.090 4.090 4.384 -0.294 RESID 287 (E): CA 56.142 56.142 56.272 -0.130 RESID 287 (E): H 7.854 7.854 8.460 -0.606 RESID 288 (L): N 116.900 116.900 122.008 -5.108 RESID 288 (L): HA 4.818 4.818 4.264 0.554 RESID 288 (L): CA 50.210 50.210 53.884 -3.674 RESID 288 (L): CB 42.609 42.609 39.422 3.187 RESID 288 (L): H 8.291 8.291 7.760 0.531 RESID 289 (E): N 126.644 126.644 125.381 1.263 RESID 289 (E): H 8.656 8.656 8.086 0.570 RESID 290 (K): N 117.548 117.548 115.810 1.738 RESID 290 (K): HA 3.893 3.893 4.112 -0.219 RESID 290 (K): CA 56.357 56.357 58.626 -2.269 RESID 290 (K): CB 28.819 28.819 31.785 -2.966 RESID 290 (K): H 8.275 8.275 8.168 0.107 RESID 291 (S): N 116.897 116.897 115.726 1.171 RESID 291 (S): HA 4.131 4.131 4.336 -0.205 RESID 291 (S): CA 58.695 58.695 60.252 -1.557 RESID 291 (S): CB 59.914 59.914 63.150 -3.236 RESID 291 (S): H 7.528 7.528 7.344 0.184 RESID 292 (V): N 121.084 121.084 122.207 -1.123 RESID 292 (V): HA 2.700 2.700 3.549 -0.849 RESID 292 (V): CA 63.529 63.529 66.474 -2.945 RESID 292 (V): CB 28.669 28.669 31.507 -2.838 RESID 292 (V): H 7.042 7.042 7.903 -0.861 RESID 293 (R): N 116.900 116.900 117.453 -0.553 RESID 293 (R): HA 3.499 3.499 4.005 -0.506 RESID 293 (R): CA 56.970 56.970 58.681 -1.711 RESID 293 (R): H 6.876 6.876 7.623 -0.747 RESID 294 (S): N 116.148 116.148 115.410 0.738 RESID 294 (S): HA 4.063 4.063 4.253 -0.190 RESID 294 (S): CA 59.337 59.337 61.162 -1.825 RESID 294 (S): CB 59.642 59.642 63.117 -3.475 RESID 294 (S): H 7.923 7.923 7.617 0.306 RESID 295 (L): N 125.448 125.448 118.748 6.700 RESID 295 (L): HA 2.742 2.742 4.445 -1.703 RESID 295 (L): CA 54.698 54.698 57.172 -2.474 RESID 295 (L): H 7.576 7.576 7.521 0.055 RESID 296 (L): N 118.225 118.225 119.710 -1.485 RESID 296 (L): HA 3.675 3.675 3.546 0.129 RESID 296 (L): CA 55.348 55.348 56.727 -1.379 RESID 296 (L): CB 37.108 37.108 41.400 -4.292 RESID 296 (L): H 7.953 7.953 7.515 0.438 RESID 297 (Q): N 117.315 117.315 118.002 -0.687 RESID 297 (Q): HA 4.134 4.134 4.329 -0.195 RESID 297 (Q): CA 55.191 55.191 56.353 -1.162 RESID 297 (Q): CB 25.770 25.770 29.401 -3.631 RESID 297 (Q): H 7.536 7.536 7.512 0.024 RESID 298 (A): N 121.536 121.536 121.690 -0.154 RESID 298 (A): CB 17.410 17.410 19.210 -1.800 RESID 298 (A): H 7.551 7.551 7.521 0.030 RESID 299 (C): N 117.653 117.653 118.408 -0.755 RESID 299 (C): HA 4.925 4.925 4.353 0.572 RESID 299 (C): CA 58.130 58.130 60.330 -2.200 RESID 299 (C): H 7.363 7.363 7.609 -0.246 RESID 300 (S): N 117.954 117.954 116.954 1.000 RESID 300 (S): CB 61.684 61.684 63.945 -2.261 RESID 300 (S): H 9.465 9.465 8.693 0.772 RESID 301 (H): N 121.011 121.011 116.059 4.952 RESID 301 (H): HA 5.190 5.190 5.466 -0.276 RESID 301 (H): CA 51.525 51.525 54.605 -3.080 RESID 301 (H): CB 28.152 28.152 33.082 -4.930 RESID 301 (H): H 8.473 8.473 8.307 0.166 RESID 302 (D): N 125.100 125.100 120.476 4.624 RESID 302 (D): HA 4.946 4.946 5.022 -0.076 RESID 302 (D): CA 48.400 48.400 51.831 -3.431 RESID 302 (D): H 8.563 8.563 8.694 -0.131 RESID 303 (P): HA 4.367 4.367 4.434 -0.067 RESID 303 (P): CA 60.848 60.848 64.402 -3.554 RESID 303 (P): CB 29.155 29.155 32.208 -3.053 RESID 304 (L): N 120.422 120.422 116.598 3.824 RESID 304 (L): HA 4.338 4.338 4.771 -0.433 RESID 304 (L): CA 51.870 51.870 54.020 -2.150 RESID 304 (L): CB 38.919 38.919 45.718 -6.799 RESID 304 (L): H 8.175 8.175 7.328 0.847 RESID 305 (S): N 117.246 117.246 113.651 3.595 RESID 305 (S): HA 4.715 4.715 5.152 -0.437 RESID 305 (S): CA 53.348 53.348 54.401 -1.053 RESID 305 (S): CB 60.952 60.952 64.807 -3.855 RESID 305 (S): H 7.623 7.623 8.371 -0.748 RESID 306 (P): HA 4.383 4.383 4.363 0.020 RESID 306 (P): CA 61.600 61.600 64.740 -3.140 RESID 307 (D): N 117.600 117.600 116.580 1.020 RESID 307 (D): CB 38.085 38.085 41.822 -3.737 RESID 307 (D): H 8.037 8.037 7.509 0.528 RESID 308 (G): N 108.884 108.884 108.955 -0.071 RESID 308 (G): CA 43.457 43.457 45.823 -2.366 RESID 308 (G): H 8.048 8.048 8.634 -0.586 RESID 309 (L): N 121.171 121.171 113.505 7.666 RESID 309 (L): HA 4.274 4.274 4.849 -0.575 RESID 309 (L): CA 52.332 52.332 52.217 0.115 RESID 309 (L): CB 39.307 39.307 45.330 -6.023 RESID 309 (L): H 7.784 7.784 7.488 0.296 RESID 310 (S): N 116.539 116.539 115.264 1.275 RESID 310 (S): CB 61.110 61.110 64.033 -2.923 RESID 310 (S): H 8.113 8.113 8.326 -0.213 RESID 311 (E): N 122.500 122.500 121.197 1.303 RESID 311 (E): CB 29.670 29.670 34.154 -4.484 RESID 311 (E): H 8.009 8.009 8.525 -0.516 RESID 312 (Y): N 123.100 123.100 117.041 6.059 RESID 312 (Y): CB 37.665 37.665 41.123 -3.458 RESID 312 (Y): H 8.748 8.748 8.101 0.647 RESID 313 (Y): N 119.730 119.730 117.792 1.938 RESID 313 (Y): HA 5.123 5.123 5.600 -0.477 RESID 313 (Y): CA 54.449 54.449 56.744 -2.295 RESID 313 (Y): H 8.811 8.811 9.067 -0.256 RESID 314 (F): N 126.002 126.002 119.875 6.127 RESID 314 (F): HA 5.620 5.620 4.886 0.734 RESID 314 (F): CA 54.201 54.201 56.919 -2.718 RESID 314 (F): H 9.727 9.727 9.356 0.371 RESID 315 (K): N 127.309 127.309 118.631 8.678 RESID 315 (K): HA 4.969 4.969 4.428 0.541 RESID 315 (K): CA 54.109 54.109 54.899 -0.790 RESID 315 (K): CB 30.222 30.222 35.005 -4.783 RESID 315 (K): H 7.469 7.469 6.992 0.477 RESID 316 (M): N 121.800 121.800 119.126 2.674 RESID 316 (M): CB 33.995 33.995 35.748 -1.753 RESID 316 (M): H 8.817 8.817 8.360 0.457 RESID 317 (S): N 115.618 115.618 115.183 0.435 RESID 317 (S): CB 63.152 63.152 63.774 -0.622 RESID 317 (S): H 8.276 8.276 8.205 0.071 RESID 318 (S): N 119.200 119.200 115.517 3.683 RESID 318 (S): H 8.840 8.840 8.229 0.611 RESID 320 (R): N 116.202 116.202 117.196 -0.994 RESID 320 (R): H 8.697 8.697 7.909 0.788 RESID 321 (M): N 119.706 119.706 118.959 0.747 RESID 321 (M): H 7.721 7.721 7.553 0.168 RESID 322 (R): N 123.600 123.600 120.398 3.202 RESID 322 (R): H 8.328 8.328 8.394 -0.066 RESID 323 (C): N 119.548 119.548 117.685 1.863 RESID 323 (C): CB 24.335 24.335 28.564 -4.229 RESID 323 (C): H 8.367 8.367 7.896 0.471 RESID 324 (K): N 126.978 126.978 126.735 0.243 RESID 324 (K): H 8.793 8.793 8.450 0.343 RESID 325 (E): N 127.285 127.285 120.327 6.958 RESID 325 (E): CB 27.389 27.389 32.574 -5.185 RESID 325 (E): H 8.719 8.719 8.559 0.160 RESID 326 (V): N 125.033 125.033 118.480 6.553 RESID 326 (V): CB 30.757 30.757 33.564 -2.807 RESID 326 (V): H 9.116 9.116 8.602 0.514 RESID 327 (Q): N 127.269 127.269 118.936 8.333 RESID 327 (Q): H 9.029 9.029 7.967 1.062 RESID 328 (V): N 129.617 129.617 115.158 14.459 RESID 328 (V): H 8.508 8.508 8.043 0.465 RESID 329 (I): N 128.097 128.097 121.247 6.850 RESID 329 (I): H 9.663 9.663 8.349 1.314 RESID 331 (W): N 123.064 123.064 119.942 3.122 RESID 331 (W): HA 5.046 5.046 4.965 0.081 RESID 331 (W): CA 53.750 53.750 56.578 -2.828 RESID 331 (W): H 10.482 10.482 8.305 2.177 RESID 332 (V): N 129.373 129.373 124.087 5.286 RESID 332 (V): CB 29.625 29.625 32.977 -3.352 RESID 332 (V): H 8.063 8.063 7.740 0.323 RESID 333 (L): N 125.700 125.700 127.319 -1.619 RESID 333 (L): HA 4.261 4.261 4.385 -0.124 RESID 333 (L): CA 55.470 55.470 55.134 0.336 RESID 333 (L): CB 37.775 37.775 40.205 -2.430 RESID 333 (L): H 8.566 8.566 7.993 0.573 RESID 334 (A): N 120.005 120.005 127.786 -7.781 RESID 334 (A): HA 4.200 4.200 4.491 -0.291 RESID 334 (A): CA 51.110 51.110 51.836 -0.726 RESID 334 (A): CB 16.167 16.167 21.005 -4.838 RESID 334 (A): H 7.826 7.826 7.788 0.038 RESID 335 (D): N 117.195 117.195 119.440 -2.245 RESID 335 (D): HA 4.846 4.846 4.536 0.310 RESID 335 (D): CA 52.488 52.488 55.069 -2.580 RESID 335 (D): H 7.861 7.861 8.552 -0.691 RESID 336 (S): N 113.040 113.040 112.710 0.330 RESID 336 (S): H 7.853 7.853 8.587 -0.734 RESID 337 (N): N 118.343 118.343 116.245 2.098 RESID 337 (N): HA 5.330 5.330 4.915 0.415 RESID 337 (N): CA 50.805 50.805 52.990 -2.186 RESID 337 (N): CB 41.407 41.407 41.274 0.133 RESID 337 (N): H 7.525 7.525 8.314 -0.789 RESID 338 (F): N 122.448 122.448 118.403 4.045 RESID 338 (F): H 8.724 8.724 7.736 0.988 RESID 339 (V): N 126.881 126.881 118.534 8.347 RESID 339 (V): HA 4.195 4.195 4.325 -0.130 RESID 339 (V): CA 57.661 57.661 60.819 -3.158 RESID 339 (V): CB 30.345 30.345 35.382 -5.037 RESID 339 (V): H 7.794 7.794 8.572 -0.778 RESID 340 (R): N 126.400 126.400 123.081 3.319 RESID 340 (R): HA 3.899 3.899 4.380 -0.481 RESID 340 (R): CA 54.569 54.569 57.200 -2.631 RESID 340 (R): CB 28.289 28.289 30.966 -2.677 RESID 340 (R): H 7.833 7.833 8.700 -0.867 RESID 341 (S): N 112.478 112.478 116.260 -3.782 RESID 341 (S): HA 4.907 4.907 4.707 0.200 RESID 341 (S): CA 52.023 52.023 57.297 -5.274 RESID 341 (S): CB 61.610 61.610 63.586 -1.976 RESID 341 (S): H 7.537 7.537 8.015 -0.478 RESID 345 (R): N 122.576 122.576 116.528 6.048 RESID 345 (R): H 8.180 8.180 7.633 0.547 RESID 346 (L): N 126.176 126.176 120.363 5.813 RESID 346 (L): H 8.411 8.411 8.422 -0.011 RESID 347 (D): N 124.937 124.937 120.580 4.357 RESID 347 (D): CB 39.757 39.757 44.005 -4.248 RESID 347 (D): H 7.634 7.634 8.447 -0.813 RESID 348 (P): HA 4.120 4.120 4.373 -0.253 RESID 348 (P): CA 62.360 62.360 64.254 -1.894 RESID 349 (S): N 113.720 113.720 112.578 1.142 RESID 349 (S): H 8.389 8.389 8.463 -0.074 RESID 350 (R): N 120.114 120.114 119.038 1.076 RESID 350 (R): HA 3.772 3.772 3.601 0.171 RESID 350 (R): CA 51.939 51.939 54.020 -2.081 RESID 350 (R): H 7.306 7.306 7.365 -0.059 RESID 351 (T): N 118.442 118.442 115.749 2.693 RESID 351 (T): HA 5.619 5.619 5.568 0.051 RESID 351 (T): CA 58.642 58.642 61.986 -3.344 RESID 351 (T): CB 67.600 67.600 71.279 -3.679 RESID 351 (T): H 7.276 7.276 7.287 -0.011 RESID 352 (V): N 118.248 118.248 124.984 -6.736 RESID 352 (V): HA 5.175 5.175 4.525 0.650 RESID 352 (V): CA 55.892 55.892 61.186 -5.294 RESID 352 (V): H 9.495 9.495 8.515 0.980 RESID 353 (F): N 124.616 124.616 121.647 2.969 RESID 353 (F): H 9.381 9.381 8.204 1.177 RESID 354 (V): HA 5.104 5.104 5.342 -0.238 RESID 354 (V): CA 56.543 56.543 59.884 -3.341 RESID 355 (G): N 112.710 112.710 108.724 3.986 RESID 355 (G): CA 40.406 40.406 46.173 -5.767 RESID 355 (G): H 9.012 9.012 8.590 0.422 RESID 356 (A): N 119.300 119.300 120.850 -1.550 RESID 356 (A): HA 3.959 3.959 4.692 -0.733 RESID 356 (A): CA 49.400 49.400 53.111 -3.711 RESID 356 (A): CB 14.300 14.300 21.220 -6.920 RESID 356 (A): H 7.998 7.998 8.568 -0.570 RESID 357 (L): N 114.800 114.800 116.278 -1.478 RESID 357 (L): H 7.962 7.962 8.086 -0.124 RESID 359 (G): N 114.952 114.952 103.196 11.756 RESID 359 (G): H 7.556 7.556 8.622 -1.066 RESID 360 (M): N 119.359 119.359 119.007 0.352 RESID 360 (M): HA 4.337 4.337 4.503 -0.166 RESID 360 (M): CA 53.752 53.752 55.147 -1.395 RESID 360 (M): CB 30.409 30.409 30.953 -0.544 RESID 360 (M): H 9.692 9.692 8.331 1.361 RESID 361 (L): N 119.186 119.186 120.510 -1.324 RESID 361 (L): CB 39.539 39.539 42.066 -2.527 RESID 361 (L): H 7.633 7.633 7.583 0.050 RESID 362 (N): N 117.597 117.597 118.312 -0.715 RESID 362 (N): H 7.218 7.218 8.361 -1.143 RESID 363 (A): N 122.151 122.151 126.859 -4.708 RESID 363 (A): CB 14.887 14.887 17.853 -2.966 RESID 363 (A): H 8.429 8.429 8.458 -0.029 RESID 364 (E): N 119.550 119.550 118.117 1.433 RESID 364 (E): HA 2.838 2.838 4.176 -1.338 RESID 364 (E): CA 56.330 56.330 58.121 -1.791 RESID 364 (E): H 8.265 8.265 7.957 0.308 RESID 365 (A): N 121.100 121.100 122.913 -1.813 RESID 365 (A): HA 3.615 3.615 4.285 -0.670 RESID 365 (A): CA 52.070 52.070 54.787 -2.717 RESID 365 (A): CB 16.505 16.505 18.500 -1.995 RESID 365 (A): H 7.903 7.903 7.484 0.419 RESID 366 (L): N 118.209 118.209 120.058 -1.849 RESID 366 (L): HA 3.612 3.612 4.124 -0.512 RESID 366 (L): CA 54.908 54.908 57.186 -2.278 RESID 366 (L): H 7.925 7.925 7.551 0.374 RESID 367 (A): N 117.850 117.850 120.790 -2.940 RESID 367 (A): HA 3.609 3.609 3.783 -0.174 RESID 367 (A): CA 52.150 52.150 55.065 -2.915 RESID 367 (A): CB 15.657 15.657 18.149 -2.492 RESID 367 (A): H 8.063 8.063 7.918 0.145 RESID 368 (A): N 121.249 121.249 119.849 1.400 RESID 368 (A): HA 3.794 3.794 4.171 -0.377 RESID 368 (A): CA 52.158 52.158 54.834 -2.676 RESID 368 (A): CB 14.928 14.928 19.258 -4.330 RESID 368 (A): H 7.859 7.859 7.460 0.399 RESID 369 (I): N 119.144 119.144 114.422 4.722 RESID 369 (I): HA 2.418 2.418 4.243 -1.825 RESID 369 (I): CA 61.692 61.692 64.612 -2.920 RESID 369 (I): CB 35.390 35.390 38.071 -2.681 RESID 369 (I): H 7.882 7.882 7.638 0.244 RESID 370 (L): N 116.000 116.000 119.864 -3.864 RESID 370 (L): HA 4.026 4.026 4.466 -0.440 RESID 370 (L): CA 56.252 56.252 56.614 -0.362 RESID 370 (L): H 7.531 7.531 8.022 -0.491 RESID 371 (N): N 121.900 121.900 118.489 3.411 RESID 371 (N): HA 4.272 4.272 4.620 -0.348 RESID 371 (N): CA 54.920 54.920 55.875 -0.955 RESID 371 (N): H 8.794 8.794 7.940 0.854 RESID 372 (D): N 122.226 122.226 118.667 3.559 RESID 372 (D): HA 4.380 4.380 4.693 -0.313 RESID 372 (D): CA 54.500 54.500 55.386 -0.886 RESID 372 (D): H 8.433 8.433 7.783 0.650 RESID 373 (L): N 116.136 116.136 118.831 -2.695 RESID 373 (L): HA 3.952 3.952 4.149 -0.197 RESID 373 (L): CA 54.000 54.000 56.853 -2.853 RESID 373 (L): CB 39.214 39.214 42.631 -3.417 RESID 373 (L): H 7.160 7.160 7.764 -0.604 RESID 374 (F): N 115.300 115.300 114.027 1.273 RESID 374 (F): HA 4.925 4.925 4.664 0.261 RESID 374 (F): CA 54.500 54.500 58.159 -3.659 RESID 374 (F): H 8.226 8.226 7.754 0.472 RESID 375 (G): N 111.513 111.513 108.575 2.938 RESID 375 (G): CA 41.450 41.450 45.843 -4.394 RESID 375 (G): H 8.214 8.214 8.279 -0.065 RESID 376 (G): N 99.931 99.931 105.997 -6.066 RESID 376 (G): CA 44.427 44.427 45.421 -0.994 RESID 376 (G): H 7.809 7.809 8.769 -0.960 RESID 377 (V): N 120.948 120.948 120.023 0.925 RESID 377 (V): HA 3.697 3.697 3.464 0.233 RESID 377 (V): CA 62.352 62.352 63.537 -1.185 RESID 377 (V): CB 28.975 28.975 32.052 -3.077 RESID 377 (V): H 8.179 8.179 7.765 0.414 RESID 378 (V): N 120.500 120.500 117.509 2.991 RESID 378 (V): H 8.721 8.721 8.582 0.139 RESID 379 (Y): N 123.515 123.515 119.006 4.509 RESID 379 (Y): HA 5.329 5.329 4.611 0.718 RESID 379 (Y): CA 54.013 54.013 58.008 -3.994 RESID 379 (Y): H 7.413 7.413 7.434 -0.021 RESID 380 (A): N 129.080 129.080 126.973 2.107 RESID 380 (A): HA 4.854 4.854 4.601 0.253 RESID 380 (A): CA 47.930 47.930 49.922 -1.992 RESID 380 (A): CB 21.496 21.496 21.274 0.222 RESID 380 (A): H 8.189 8.189 7.527 0.662 RESID 381 (G): N 108.093 108.093 110.073 -1.980 RESID 381 (G): CA 41.262 41.262 43.821 -2.559 RESID 381 (G): H 8.743 8.743 8.316 0.427 RESID 382 (I): N 123.100 123.100 116.274 6.826 RESID 382 (I): H 8.726 8.726 7.150 1.576 RESID 383 (D): N 129.873 129.873 118.633 11.240 RESID 383 (D): H 8.971 8.971 8.589 0.382 RESID 384 (T): N 110.846 110.846 113.402 -2.556 RESID 384 (T): HA 5.063 5.063 4.588 0.475 RESID 384 (T): CA 56.470 56.470 62.335 -5.865 RESID 384 (T): H 8.108 8.108 7.880 0.228 RESID 385 (D): N 122.048 122.048 127.636 -5.588 RESID 385 (D): H 8.836 8.836 8.302 0.534 RESID 387 (H): N 120.392 120.392 124.203 -3.811 RESID 387 (H): H 8.312 8.312 9.194 -0.882 RESID 388 (K): N 120.498 120.498 111.238 9.260 RESID 388 (K): HA 3.817 3.817 3.651 0.166 RESID 388 (K): CA 54.250 54.250 57.727 -3.477 RESID 388 (K): H 8.883 8.883 8.149 0.734 RESID 389 (Y): N 122.538 122.538 118.630 3.908 RESID 389 (Y): H 8.160 8.160 7.964 0.196 RESID 391 (I): N 113.417 113.417 120.164 -6.747 RESID 391 (I): H 7.618 7.618 8.308 -0.690 RESID 392 (G): N 111.945 111.945 109.270 2.675 RESID 392 (G): CA 42.598 42.598 45.064 -2.466 RESID 392 (G): H 7.930 7.930 8.124 -0.194 RESID 393 (S): N 113.089 113.089 116.047 -2.958 RESID 393 (S): H 7.196 7.196 7.501 -0.305 RESID 394 (G): N 108.600 108.600 110.345 -1.745 RESID 394 (G): H 8.746 8.746 8.365 0.381 RESID 395 (R): N 120.260 120.260 121.702 -1.442 RESID 395 (R): HA 5.564 5.564 5.273 0.291 RESID 395 (R): CA 51.600 51.600 55.005 -3.405 RESID 395 (R): H 9.139 9.139 8.331 0.808 RESID 396 (V): N 120.090 120.090 121.526 -1.436 RESID 396 (V): HA 4.788 4.788 4.783 0.005 RESID 396 (V): CA 58.000 58.000 60.442 -2.442 RESID 396 (V): CB 32.857 32.857 36.689 -3.832 RESID 396 (V): H 8.423 8.423 8.627 -0.204 RESID 397 (T): N 124.606 124.606 121.848 2.758 RESID 397 (T): HA 4.985 4.985 5.657 -0.672 RESID 397 (T): CA 60.002 60.002 60.800 -0.798 RESID 397 (T): CB 67.882 67.882 71.712 -3.830 RESID 397 (T): H 8.805 8.805 8.224 0.581 RESID 398 (F): N 126.100 126.100 121.340 4.760 RESID 398 (F): H 8.785 8.785 8.283 0.502 RESID 399 (N): N 117.163 117.163 116.595 0.568 RESID 399 (N): HA 4.774 4.774 4.807 -0.033 RESID 399 (N): CA 49.092 49.092 53.092 -3.999 RESID 399 (N): CB 35.667 35.667 39.989 -4.322 RESID 399 (N): H 9.829 9.829 8.741 1.088 RESID 400 (N): N 112.800 112.800 118.031 -5.231 RESID 400 (N): H 7.463 7.463 7.809 -0.346 RESID 402 (R): N 121.748 121.748 119.930 1.818 RESID 402 (R): HA 3.973 3.973 4.176 -0.203 RESID 402 (R): CA 57.435 57.435 58.867 -1.433 RESID 402 (R): CB 26.349 26.349 29.501 -3.152 RESID 402 (R): H 8.229 8.229 7.942 0.287 RESID 403 (S): N 118.948 118.948 113.711 5.237 RESID 403 (S): HA 3.851 3.851 4.217 -0.366 RESID 403 (S): CA 60.250 60.250 61.290 -1.040 RESID 403 (S): H 8.802 8.802 8.438 0.364 RESID 404 (Y): N 119.114 119.114 123.573 -4.459 RESID 404 (Y): HA 3.098 3.098 2.866 0.232 RESID 404 (Y): CA 57.900 57.900 60.946 -3.046 RESID 404 (Y): H 6.273 6.273 7.575 -1.302 RESID 405 (L): N 118.922 118.922 116.278 2.644 RESID 405 (L): HA 3.601 3.601 3.699 -0.098 RESID 405 (L): CA 54.392 54.392 56.833 -2.441 RESID 405 (L): CB 38.557 38.557 40.718 -2.160 RESID 405 (L): H 8.370 8.370 7.428 0.942 RESID 406 (K): N 121.677 121.677 118.619 3.058 RESID 406 (K): HA 3.770 3.770 3.777 -0.007 RESID 406 (K): CA 56.578 56.578 57.879 -1.301 RESID 406 (K): CB 29.777 29.777 31.474 -1.697 RESID 406 (K): H 8.067 8.067 7.362 0.705 RESID 407 (A): N 124.032 124.032 121.318 2.714 RESID 407 (A): HA 2.489 2.489 3.281 -0.792 RESID 407 (A): CA 51.700 51.700 54.429 -2.729 RESID 407 (A): CB 15.627 15.627 18.382 -2.755 RESID 407 (A): H 7.057 7.057 6.928 0.129 RESID 408 (V): N 114.114 114.114 113.616 0.498 RESID 408 (V): HA 3.221 3.221 3.663 -0.442 RESID 408 (V): CA 62.780 62.780 64.835 -2.055 RESID 408 (V): CB 28.727 28.727 31.307 -2.580 RESID 408 (V): H 7.564 7.564 7.132 0.432 RESID 409 (S): N 114.964 114.964 112.478 2.486 RESID 409 (S): HA 4.128 4.128 4.317 -0.189 RESID 409 (S): CA 58.000 58.000 57.426 0.574 RESID 409 (S): CB 60.300 60.300 63.367 -3.067 RESID 409 (S): H 7.828 7.828 7.295 0.533 RESID 410 (A): N 124.700 124.700 122.364 2.336 RESID 410 (A): HA 4.186 4.186 3.676 0.510 RESID 410 (A): CA 52.140 52.140 51.512 0.628 RESID 410 (A): CB 16.259 16.259 19.949 -3.690 RESID 410 (A): H 7.578 7.578 7.143 0.435 RESID 411 (A): N 114.795 114.795 123.192 -8.397 RESID 411 (A): HA 3.994 3.994 4.531 -0.537 RESID 411 (A): CA 54.810 54.810 50.962 3.848 RESID 411 (A): CB 16.048 16.048 17.031 -0.983 RESID 411 (A): H 7.303 7.303 7.553 -0.250 RESID 412 (F): N 119.797 119.797 118.005 1.792 RESID 412 (F): HA 5.575 5.575 4.343 1.232 RESID 412 (F): CA 53.941 53.941 59.100 -5.159 RESID 412 (F): H 9.102 9.102 7.512 1.590 RESID 413 (V): N 118.100 118.100 120.109 -2.009 RESID 413 (V): CB 33.457 33.457 33.082 0.375 RESID 413 (V): H 8.431 8.431 7.528 0.903 RESID 414 (E): N 128.544 128.544 124.695 3.849 RESID 414 (E): H 9.074 9.074 8.313 0.761 RESID 415 (I): N 130.110 130.110 122.157 7.953 RESID 415 (I): HA 4.744 4.744 4.245 0.499 RESID 415 (I): CA 58.590 58.590 59.742 -1.152 RESID 415 (I): CB 36.879 36.879 41.674 -4.795 RESID 415 (I): H 9.157 9.157 8.988 0.169 RESID 416 (K): N 128.903 128.903 124.427 4.476 RESID 416 (K): HA 4.899 4.899 5.414 -0.515 RESID 416 (K): CA 52.900 52.900 54.875 -1.975 RESID 416 (K): CB 31.429 31.429 36.115 -4.686 RESID 416 (K): H 9.188 9.188 8.521 0.667 RESID 417 (T): N 114.892 114.892 118.176 -3.284 RESID 417 (T): HA 4.975 4.975 4.727 0.248 RESID 417 (T): CA 56.351 56.351 61.325 -4.974 RESID 417 (T): CB 69.511 69.511 68.509 1.002 RESID 417 (T): H 8.111 8.111 9.135 -1.024 RESID 418 (T): N 112.648 112.648 111.850 0.798 RESID 418 (T): H 8.425 8.425 8.476 -0.051 RESID 419 (K): N 117.514 117.514 116.570 0.944 RESID 419 (K): HA 4.380 4.380 4.442 -0.062 RESID 419 (K): CA 53.052 53.052 56.374 -3.322 RESID 419 (K): CB 31.597 31.597 33.847 -2.250 RESID 419 (K): H 7.434 7.434 7.910 -0.476 RESID 420 (F): N 114.295 114.295 120.275 -5.980 RESID 420 (F): HA 4.786 4.786 4.923 -0.137 RESID 420 (F): CA 54.310 54.310 57.760 -3.450 RESID 420 (F): H 6.846 6.846 7.680 -0.834 RESID 421 (T): N 116.997 116.997 114.101 2.896 RESID 421 (T): HA 5.484 5.484 5.064 0.420 RESID 421 (T): CA 58.181 58.181 59.698 -1.517 RESID 421 (T): CB 68.522 68.522 71.178 -2.656 RESID 421 (T): H 8.457 8.457 7.583 0.874 RESID 422 (K): N 127.338 127.338 122.797 4.541 RESID 422 (K): HA 4.773 4.773 4.553 0.220 RESID 422 (K): CA 51.806 51.806 55.390 -3.584 RESID 422 (K): CB 34.500 34.500 35.796 -1.296 RESID 422 (K): H 9.327 9.327 8.812 0.515 RESID 423 (K): N 129.354 129.354 120.622 8.732 RESID 423 (K): HA 5.247 5.247 4.908 0.339 RESID 423 (K): CA 52.791 52.791 54.812 -2.021 RESID 423 (K): CB 30.057 30.057 36.327 -6.270 RESID 423 (K): H 8.660 8.660 8.398 0.262 RESID 424 (V): N 122.158 122.158 118.574 3.584 RESID 424 (V): H 8.977 8.977 8.235 0.742 RESID 425 (Q): N 123.397 123.397 122.685 0.712 RESID 425 (Q): H 8.066 8.066 7.744 0.322 RESID 426 (I): N 125.659 125.659 122.107 3.552 RESID 426 (I): CB 36.930 36.930 39.209 -2.279 RESID 426 (I): H 8.556 8.556 8.137 0.419 RESID 427 (D): N 127.578 127.578 128.314 -0.736 RESID 427 (D): HA 5.455 5.455 5.109 0.346 RESID 427 (D): CA 48.983 48.983 51.221 -2.238 RESID 427 (D): CB 42.093 42.093 43.100 -1.007 RESID 427 (D): H 9.099 9.099 8.739 0.360 RESID 429 (Y): N 124.600 124.600 122.461 2.139 RESID 429 (Y): H 8.357 8.357 8.855 -0.498 N HA C CA CB H RESID 220 (W): 1.282 -0.941 ----- -1.553 ----- 0.693 RESID 221 (S): 8.210 0.539 ----- -5.332 -3.747 -0.841 RESID 222 (G): 0.977 ----- ----- -4.202 ----- -3.015 RESID 223 (Q): 1.940 -0.244 ----- -3.089 -2.032 -0.384 RESID 224 (L): 3.282 -0.201 ----- -2.496 ----- 0.430 RESID 226 (P): ----- -0.162 ----- -2.963 -3.127 ----- RESID 227 (R): 3.093 ----- ----- ----- -5.005 -0.113 RESID 228 (N): 1.474 ----- ----- ----- -4.681 -0.624 RESID 229 (Y): 2.156 ----- ----- ----- ----- -0.375 RESID 232 (P): ----- -0.171 ----- -4.315 ----- ----- RESID 233 (I): 10.867 -0.535 ----- -0.922 -4.439 0.158 RESID 234 (Y): 6.748 0.498 ----- -2.506 ----- 0.751 RESID 235 (S): -3.257 ----- ----- ----- ----- -0.215 RESID 236 (C): 4.767 -0.553 ----- 0.431 -0.971 0.342 RESID 237 (K): 1.871 -0.833 ----- -2.797 ----- 0.844 RESID 238 (V): -0.333 ----- ----- ----- ----- 1.056 RESID 239 (F): -0.792 ----- ----- ----- ----- -1.100 RESID 240 (L): 1.756 0.266 ----- -3.784 -3.759 0.058 RESID 241 (G): -3.110 ----- ----- -1.477 ----- 0.987 RESID 242 (G): 6.189 ----- ----- ----- ----- -0.441 RESID 243 (V): -1.444 ----- ----- ----- ----- -0.305 RESID 245 (W): 5.280 ----- ----- ----- ----- -1.022 RESID 246 (D): -1.648 ----- ----- ----- ----- -0.016 RESID 247 (I): 5.415 -0.370 ----- -2.585 ----- -0.131 RESID 248 (T): 1.515 ----- ----- ----- ----- -0.690 RESID 249 (E): 2.954 ----- ----- ----- ----- 0.929 RESID 250 (A): -1.169 -0.019 ----- -1.321 -3.166 1.029 RESID 251 (G): -0.995 ----- ----- ----- ----- -0.368 RESID 252 (L): 7.024 -0.112 ----- -0.415 -1.922 0.796 RESID 253 (V): 2.001 -0.174 ----- -0.604 -3.068 1.314 RESID 254 (N): 0.233 -0.450 ----- -1.524 -3.327 0.824 RESID 255 (T): 2.607 -0.219 ----- -0.797 -2.596 0.044 RESID 256 (F): -3.324 -0.677 ----- -1.635 -1.863 0.257 RESID 257 (R): 2.317 ----- ----- ----- ----- 0.512 RESID 258 (V): 2.639 -0.229 ----- -1.579 -4.863 -0.940 RESID 259 (F): -2.405 ----- ----- ----- ----- -0.866 RESID 260 (G): 3.377 ----- ----- ----- ----- -0.110 RESID 261 (S): -1.971 0.000 ----- -1.915 -2.967 -0.553 RESID 262 (L): -3.150 ----- ----- ----- ----- -0.112 RESID 263 (S): -7.460 ----- ----- ----- -1.968 -0.946 RESID 264 (V): -1.521 ----- ----- ----- -4.457 0.057 RESID 265 (E): -2.550 -0.444 ----- -3.962 -2.021 0.651 RESID 268 (G): 3.010 ----- ----- ----- ----- 2.536 RESID 269 (K): 8.977 ----- ----- ----- ----- -0.476 RESID 270 (D): -2.641 ----- ----- ----- ----- 0.103 RESID 271 (G): 0.536 ----- ----- ----- ----- -0.097 RESID 273 (H): -2.142 ----- ----- ----- ----- -0.356 RESID 275 (R): 0.244 ----- ----- ----- ----- 0.085 RESID 276 (C): -3.989 ----- ----- ----- ----- -0.143 RESID 281 (Y): -1.231 0.462 ----- -3.481 ----- -0.979 RESID 282 (V): -2.247 ----- ----- ----- -1.203 -0.128 RESID 283 (Y): -0.845 ----- ----- ----- ----- 0.829 RESID 284 (L): 0.987 -0.452 ----- -4.501 ----- 0.332 RESID 285 (V): -2.124 -1.219 ----- -2.772 -6.916 0.253 RESID 286 (F): 5.253 -1.122 ----- 1.095 ----- -0.266 RESID 287 (E): 1.144 -0.294 ----- -0.130 ----- -0.606 RESID 288 (L): -5.108 0.554 ----- -3.674 3.187 0.531 RESID 289 (E): 1.263 ----- ----- ----- ----- 0.570 RESID 290 (K): 1.738 -0.219 ----- -2.269 -2.966 0.107 RESID 291 (S): 1.171 -0.205 ----- -1.557 -3.236 0.184 RESID 292 (V): -1.123 -0.849 ----- -2.945 -2.838 -0.861 RESID 293 (R): -0.553 -0.506 ----- -1.711 ----- -0.747 RESID 294 (S): 0.738 -0.190 ----- -1.825 -3.475 0.306 RESID 295 (L): 6.700 -1.703 ----- -2.474 ----- 0.055 RESID 296 (L): -1.485 0.129 ----- -1.379 -4.292 0.438 RESID 297 (Q): -0.687 -0.195 ----- -1.162 -3.631 0.024 RESID 298 (A): -0.154 ----- ----- ----- -1.800 0.030 RESID 299 (C): -0.755 0.572 ----- -2.200 ----- -0.246 RESID 300 (S): 1.000 ----- ----- ----- -2.261 0.772 RESID 301 (H): 4.952 -0.276 ----- -3.080 -4.930 0.166 RESID 302 (D): 4.624 -0.076 ----- -3.431 ----- -0.131 RESID 303 (P): ----- -0.067 ----- -3.554 -3.053 ----- RESID 304 (L): 3.824 -0.433 ----- -2.150 -6.799 0.847 RESID 305 (S): 3.595 -0.437 ----- -1.053 -3.855 -0.748 RESID 306 (P): ----- 0.020 ----- -3.140 ----- ----- RESID 307 (D): 1.020 ----- ----- ----- -3.737 0.528 RESID 308 (G): -0.071 ----- ----- -2.366 ----- -0.586 RESID 309 (L): 7.666 -0.575 ----- 0.115 -6.023 0.296 RESID 310 (S): 1.275 ----- ----- ----- -2.923 -0.213 RESID 311 (E): 1.303 ----- ----- ----- -4.484 -0.516 RESID 312 (Y): 6.059 ----- ----- ----- -3.458 0.647 RESID 313 (Y): 1.938 -0.477 ----- -2.295 ----- -0.256 RESID 314 (F): 6.127 0.734 ----- -2.718 ----- 0.371 RESID 315 (K): 8.678 0.541 ----- -0.790 -4.783 0.477 RESID 316 (M): 2.674 ----- ----- ----- -1.753 0.457 RESID 317 (S): 0.435 ----- ----- ----- -0.622 0.071 RESID 318 (S): 3.683 ----- ----- ----- ----- 0.611 RESID 320 (R): -0.994 ----- ----- ----- ----- 0.788 RESID 321 (M): 0.747 ----- ----- ----- ----- 0.168 RESID 322 (R): 3.202 ----- ----- ----- ----- -0.066 RESID 323 (C): 1.863 ----- ----- ----- -4.229 0.471 RESID 324 (K): 0.243 ----- ----- ----- ----- 0.343 RESID 325 (E): 6.958 ----- ----- ----- -5.185 0.160 RESID 326 (V): 6.553 ----- ----- ----- -2.807 0.514 RESID 327 (Q): 8.333 ----- ----- ----- ----- 1.062 RESID 328 (V): 14.459 ----- ----- ----- ----- 0.465 RESID 329 (I): 6.850 ----- ----- ----- ----- 1.314 RESID 331 (W): 3.122 0.081 ----- -2.828 ----- 2.177 RESID 332 (V): 5.286 ----- ----- ----- -3.352 0.323 RESID 333 (L): -1.619 -0.124 ----- 0.336 -2.430 0.573 RESID 334 (A): -7.781 -0.291 ----- -0.726 -4.838 0.038 RESID 335 (D): -2.245 0.310 ----- -2.580 ----- -0.691 RESID 336 (S): 0.330 ----- ----- ----- ----- -0.734 RESID 337 (N): 2.098 0.415 ----- -2.186 0.133 -0.789 RESID 338 (F): 4.045 ----- ----- ----- ----- 0.988 RESID 339 (V): 8.347 -0.130 ----- -3.158 -5.037 -0.778 RESID 340 (R): 3.319 -0.481 ----- -2.631 -2.677 -0.867 RESID 341 (S): -3.782 0.200 ----- -5.274 -1.976 -0.478 RESID 345 (R): 6.048 ----- ----- ----- ----- 0.547 RESID 346 (L): 5.813 ----- ----- ----- ----- -0.011 RESID 347 (D): 4.357 ----- ----- ----- -4.248 -0.813 RESID 348 (P): ----- -0.253 ----- -1.894 ----- ----- RESID 349 (S): 1.142 ----- ----- ----- ----- -0.074 RESID 350 (R): 1.076 0.171 ----- -2.081 ----- -0.059 RESID 351 (T): 2.693 0.051 ----- -3.344 -3.679 -0.011 RESID 352 (V): -6.736 0.650 ----- -5.294 ----- 0.980 RESID 353 (F): 2.969 ----- ----- ----- ----- 1.177 RESID 354 (V): ----- -0.238 ----- -3.341 ----- ----- RESID 355 (G): 3.986 ----- ----- -5.767 ----- 0.422 RESID 356 (A): -1.550 -0.733 ----- -3.711 -6.920 -0.570 RESID 357 (L): -1.478 ----- ----- ----- ----- -0.124 RESID 359 (G): 11.756 ----- ----- ----- ----- -1.066 RESID 360 (M): 0.352 -0.166 ----- -1.395 -0.544 1.361 RESID 361 (L): -1.324 ----- ----- ----- -2.527 0.050 RESID 362 (N): -0.715 ----- ----- ----- ----- -1.143 RESID 363 (A): -4.708 ----- ----- ----- -2.966 -0.029 RESID 364 (E): 1.433 -1.338 ----- -1.791 ----- 0.308 RESID 365 (A): -1.813 -0.670 ----- -2.717 -1.995 0.419 RESID 366 (L): -1.849 -0.512 ----- -2.278 ----- 0.374 RESID 367 (A): -2.940 -0.174 ----- -2.915 -2.492 0.145 RESID 368 (A): 1.400 -0.377 ----- -2.676 -4.330 0.399 RESID 369 (I): 4.722 -1.825 ----- -2.920 -2.681 0.244 RESID 370 (L): -3.864 -0.440 ----- -0.362 ----- -0.491 RESID 371 (N): 3.411 -0.348 ----- -0.955 ----- 0.854 RESID 372 (D): 3.559 -0.313 ----- -0.886 ----- 0.650 RESID 373 (L): -2.695 -0.197 ----- -2.853 -3.417 -0.604 RESID 374 (F): 1.273 0.261 ----- -3.659 ----- 0.472 RESID 375 (G): 2.938 ----- ----- -4.394 ----- -0.065 RESID 376 (G): -6.066 ----- ----- -0.994 ----- -0.960 RESID 377 (V): 0.925 0.233 ----- -1.185 -3.077 0.414 RESID 378 (V): 2.991 ----- ----- ----- ----- 0.139 RESID 379 (Y): 4.509 0.718 ----- -3.994 ----- -0.021 RESID 380 (A): 2.107 0.253 ----- -1.992 0.222 0.662 RESID 381 (G): -1.980 ----- ----- -2.559 ----- 0.427 RESID 382 (I): 6.826 ----- ----- ----- ----- 1.576 RESID 383 (D): 11.240 ----- ----- ----- ----- 0.382 RESID 384 (T): -2.556 0.475 ----- -5.865 ----- 0.228 RESID 385 (D): -5.588 ----- ----- ----- ----- 0.534 RESID 387 (H): -3.811 ----- ----- ----- ----- -0.882 RESID 388 (K): 9.260 0.166 ----- -3.477 ----- 0.734 RESID 389 (Y): 3.908 ----- ----- ----- ----- 0.196 RESID 391 (I): -6.747 ----- ----- ----- ----- -0.690 RESID 392 (G): 2.675 ----- ----- -2.466 ----- -0.194 RESID 393 (S): -2.958 ----- ----- ----- ----- -0.305 RESID 394 (G): -1.745 ----- ----- ----- ----- 0.381 RESID 395 (R): -1.442 0.291 ----- -3.405 ----- 0.808 RESID 396 (V): -1.436 0.005 ----- -2.442 -3.832 -0.204 RESID 397 (T): 2.758 -0.672 ----- -0.798 -3.830 0.581 RESID 398 (F): 4.760 ----- ----- ----- ----- 0.502 RESID 399 (N): 0.568 -0.033 ----- -3.999 -4.322 1.088 RESID 400 (N): -5.231 ----- ----- ----- ----- -0.346 RESID 402 (R): 1.818 -0.203 ----- -1.433 -3.152 0.287 RESID 403 (S): 5.237 -0.366 ----- -1.040 ----- 0.364 RESID 404 (Y): -4.459 0.232 ----- -3.046 ----- -1.302 RESID 405 (L): 2.644 -0.098 ----- -2.441 -2.160 0.942 RESID 406 (K): 3.058 -0.007 ----- -1.301 -1.697 0.705 RESID 407 (A): 2.714 -0.792 ----- -2.729 -2.755 0.129 RESID 408 (V): 0.498 -0.442 ----- -2.055 -2.580 0.432 RESID 409 (S): 2.486 -0.189 ----- 0.574 -3.067 0.533 RESID 410 (A): 2.336 0.510 ----- 0.628 -3.690 0.435 RESID 411 (A): -8.397 -0.537 ----- 3.848 -0.983 -0.250 RESID 412 (F): 1.792 1.232 ----- -5.159 ----- 1.590 RESID 413 (V): -2.009 ----- ----- ----- 0.375 0.903 RESID 414 (E): 3.849 ----- ----- ----- ----- 0.761 RESID 415 (I): 7.953 0.499 ----- -1.152 -4.795 0.169 RESID 416 (K): 4.476 -0.515 ----- -1.975 -4.686 0.667 RESID 417 (T): -3.284 0.248 ----- -4.974 1.002 -1.024 RESID 418 (T): 0.798 ----- ----- ----- ----- -0.051 RESID 419 (K): 0.944 -0.062 ----- -3.322 -2.250 -0.476 RESID 420 (F): -5.980 -0.137 ----- -3.450 ----- -0.834 RESID 421 (T): 2.896 0.420 ----- -1.517 -2.656 0.874 RESID 422 (K): 4.541 0.220 ----- -3.584 -1.296 0.515 RESID 423 (K): 8.732 0.339 ----- -2.021 -6.270 0.262 RESID 424 (V): 3.584 ----- ----- ----- ----- 0.742 RESID 425 (Q): 0.712 ----- ----- ----- ----- 0.322 RESID 426 (I): 3.552 ----- ----- ----- -2.279 0.419 RESID 427 (D): -0.736 0.346 ----- -2.238 -1.007 0.360 RESID 429 (Y): 2.139 ----- ----- ----- ----- -0.498 DATA CS_STAT_INFO N RMS: 4.198 ppm Count: 183 Average Difference: -1.446 +/- 3.952 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 118 Average Difference: 0.145 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.797 ppm Count: 110 Average Difference: 2.337 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 3.485 ppm Count: 87 Average Difference: 3.028 +/- 1.736 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 183 Average Difference: -0.130 +/- 0.688 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 113.410 4.924 RESID 219 (T): HA 5.384 5.384 4.795 0.589 RESID 219 (T): CA 58.269 58.269 61.586 -3.317 RESID 219 (T): CB 68.806 68.806 71.009 -2.203 RESID 219 (T): H 8.421 8.421 8.058 0.363 RESID 220 (W): N 127.382 127.382 123.567 3.815 RESID 220 (W): HA 3.996 3.996 4.910 -0.914 RESID 220 (W): CA 55.000 55.000 58.215 -3.215 RESID 220 (W): H 9.133 9.133 8.257 0.876 RESID 221 (S): N 122.792 122.792 118.941 3.851 RESID 221 (S): HA 5.120 5.120 4.933 0.187 RESID 221 (S): CA 52.900 52.900 57.565 -4.665 RESID 221 (S): CB 61.927 61.927 66.021 -4.094 RESID 221 (S): H 7.618 7.618 7.994 -0.376 RESID 222 (G): N 110.643 110.643 111.718 -1.075 RESID 222 (G): CA 42.152 42.152 46.320 -4.168 RESID 222 (G): H 6.147 6.147 9.092 -2.945 RESID 223 (Q): N 120.048 120.048 116.482 3.566 RESID 223 (Q): HA 4.341 4.341 4.106 0.235 RESID 223 (Q): CA 51.722 51.722 55.530 -3.808 RESID 223 (Q): CB 27.535 27.535 27.448 0.087 RESID 223 (Q): H 8.162 8.162 7.772 0.390 RESID 224 (L): N 125.262 125.262 118.202 7.060 RESID 224 (L): HA 4.482 4.482 4.975 -0.493 RESID 224 (L): CA 50.405 50.405 52.163 -1.758 RESID 224 (L): H 8.665 8.665 7.622 1.043 RESID 226 (P): HA 4.329 4.329 4.558 -0.229 RESID 226 (P): CA 59.760 59.760 62.919 -3.159 RESID 226 (P): CB 29.449 29.449 32.313 -2.864 RESID 227 (R): N 122.698 122.698 122.876 -0.178 RESID 227 (R): CB 27.382 27.382 32.979 -5.597 RESID 227 (R): H 8.360 8.360 8.589 -0.229 RESID 228 (N): N 121.950 121.950 118.511 3.439 RESID 228 (N): CB 36.648 36.648 39.431 -2.783 RESID 228 (N): H 8.079 8.079 8.124 -0.045 RESID 229 (Y): N 122.445 122.445 119.107 3.338 RESID 229 (Y): H 8.097 8.097 8.887 -0.790 RESID 232 (P): HA 4.058 4.058 4.388 -0.330 RESID 232 (P): CA 60.250 60.250 63.111 -2.861 RESID 233 (I): N 121.786 121.786 114.005 7.781 RESID 233 (I): HA 3.912 3.912 4.468 -0.556 RESID 233 (I): CA 57.622 57.622 59.466 -1.844 RESID 233 (I): CB 36.481 36.481 40.912 -4.431 RESID 233 (I): H 7.155 7.155 7.840 -0.685 RESID 234 (Y): N 127.356 127.356 120.790 6.566 RESID 234 (Y): HA 5.236 5.236 4.555 0.681 RESID 234 (Y): CA 55.430 55.430 59.070 -3.640 RESID 234 (Y): H 9.224 9.224 8.524 0.700 RESID 235 (S): N 112.271 112.271 115.006 -2.735 RESID 235 (S): H 8.877 8.877 8.990 -0.113 RESID 236 (C): N 124.858 124.858 117.463 7.395 RESID 236 (C): HA 4.248 4.248 4.742 -0.494 RESID 236 (C): CA 59.670 59.670 58.138 1.532 RESID 236 (C): CB 25.062 25.062 27.941 -2.879 RESID 236 (C): H 8.948 8.948 8.591 0.357 RESID 237 (K): N 123.248 123.248 119.024 4.224 RESID 237 (K): HA 4.149 4.149 5.451 -1.302 RESID 237 (K): CA 52.165 52.165 54.926 -2.761 RESID 237 (K): H 8.363 8.363 7.392 0.971 RESID 238 (V): N 124.132 124.132 118.972 5.160 RESID 238 (V): H 9.080 9.080 7.947 1.133 RESID 239 (F): N 126.834 126.834 127.406 -0.572 RESID 239 (F): H 7.575 7.575 9.297 -1.722 RESID 240 (L): N 128.660 128.660 127.584 1.076 RESID 240 (L): HA 5.082 5.082 4.614 0.468 RESID 240 (L): CA 49.530 49.530 53.361 -3.831 RESID 240 (L): CB 41.377 41.377 44.114 -2.737 RESID 240 (L): H 7.990 7.990 8.201 -0.211 RESID 241 (G): N 108.701 108.701 110.453 -1.752 RESID 241 (G): CA 42.102 42.102 43.519 -1.417 RESID 241 (G): H 8.998 8.998 7.975 1.023 RESID 242 (G): N 114.200 114.200 111.286 2.914 RESID 242 (G): H 8.149 8.149 8.655 -0.506 RESID 243 (V): N 114.096 114.096 119.940 -5.844 RESID 243 (V): H 7.185 7.185 8.244 -1.059 RESID 245 (W): N 122.000 122.000 120.298 1.702 RESID 245 (W): H 7.841 7.841 7.305 0.536 RESID 246 (D): N 115.729 115.729 119.743 -4.014 RESID 246 (D): H 8.175 8.175 8.877 -0.702 RESID 247 (I): N 123.227 123.227 113.179 10.048 RESID 247 (I): HA 4.173 4.173 4.299 -0.126 RESID 247 (I): CA 56.390 56.390 60.922 -4.532 RESID 247 (I): H 7.183 7.183 7.593 -0.410 RESID 248 (T): N 111.824 111.824 115.886 -4.062 RESID 248 (T): H 7.081 7.081 7.645 -0.564 RESID 249 (E): N 122.568 122.568 126.527 -3.959 RESID 249 (E): H 9.388 9.388 8.858 0.530 RESID 250 (A): N 120.003 120.003 120.520 -0.517 RESID 250 (A): HA 4.114 4.114 4.316 -0.202 RESID 250 (A): CA 52.160 52.160 54.028 -1.868 RESID 250 (A): CB 15.232 15.232 19.019 -3.787 RESID 250 (A): H 8.553 8.553 8.026 0.527 RESID 251 (G): N 106.716 106.716 107.258 -0.542 RESID 251 (G): H 7.876 7.876 8.535 -0.659 RESID 252 (L): N 124.802 124.802 118.133 6.669 RESID 252 (L): HA 4.080 4.080 4.828 -0.748 RESID 252 (L): CA 56.032 56.032 57.566 -1.534 RESID 252 (L): CB 39.480 39.480 41.882 -2.402 RESID 252 (L): H 8.174 8.174 7.641 0.533 RESID 253 (V): N 121.300 121.300 119.576 1.724 RESID 253 (V): HA 3.522 3.522 3.855 -0.333 RESID 253 (V): CA 64.731 64.731 65.040 -0.309 RESID 253 (V): CB 28.747 28.747 31.508 -2.760 RESID 253 (V): H 8.880 8.880 7.721 1.159 RESID 254 (N): N 116.340 116.340 115.365 0.975 RESID 254 (N): HA 4.308 4.308 4.919 -0.611 RESID 254 (N): CA 53.290 53.290 54.719 -1.429 RESID 254 (N): CB 35.320 35.320 39.479 -4.159 RESID 254 (N): H 8.499 8.499 7.725 0.774 RESID 255 (T): N 115.397 115.397 114.882 0.515 RESID 255 (T): HA 3.875 3.875 4.280 -0.405 RESID 255 (T): CA 63.700 63.700 63.850 -0.150 RESID 255 (T): CB 66.312 66.312 68.755 -2.443 RESID 255 (T): H 7.574 7.574 7.800 -0.226 RESID 256 (F): N 115.046 115.046 118.720 -3.674 RESID 256 (F): HA 3.912 3.912 4.758 -0.846 RESID 256 (F): CA 57.800 57.800 56.960 0.840 RESID 256 (F): CB 37.757 37.757 40.093 -2.336 RESID 256 (F): H 7.699 7.699 7.584 0.115 RESID 257 (R): N 121.296 121.296 123.904 -2.608 RESID 257 (R): H 8.681 8.681 7.430 1.251 RESID 258 (V): N 116.546 116.546 120.990 -4.444 RESID 258 (V): HA 3.845 3.845 4.370 -0.525 RESID 258 (V): CA 60.390 60.390 61.362 -0.973 RESID 258 (V): CB 27.726 27.726 32.123 -4.397 RESID 258 (V): H 6.883 6.883 8.423 -1.540 RESID 259 (F): N 119.602 119.602 118.943 0.659 RESID 259 (F): H 7.684 7.684 8.217 -0.533 RESID 260 (G): N 110.406 110.406 106.153 4.253 RESID 260 (G): H 7.697 7.697 7.873 -0.176 RESID 261 (S): N 113.212 113.212 115.666 -2.454 RESID 261 (S): HA 4.345 4.345 4.023 0.322 RESID 261 (S): CA 57.250 57.250 58.707 -1.457 RESID 261 (S): CB 60.450 60.450 63.333 -2.883 RESID 261 (S): H 8.055 8.055 8.420 -0.365 RESID 262 (L): N 123.927 123.927 122.398 1.529 RESID 262 (L): H 8.198 8.198 7.576 0.622 RESID 263 (S): N 114.000 114.000 119.787 -5.787 RESID 263 (S): CB 63.076 63.076 65.538 -2.462 RESID 263 (S): H 8.140 8.140 8.484 -0.344 RESID 264 (V): N 120.126 120.126 121.038 -0.912 RESID 264 (V): CB 31.628 31.628 32.719 -1.091 RESID 264 (V): H 8.553 8.553 8.467 0.086 RESID 265 (E): N 123.514 123.514 124.987 -1.473 RESID 265 (E): HA 4.422 4.422 4.714 -0.292 RESID 265 (E): CA 51.700 51.700 55.824 -4.123 RESID 265 (E): CB 31.202 31.202 33.158 -1.956 RESID 265 (E): H 8.861 8.861 8.171 0.690 RESID 268 (G): N 112.592 112.592 107.466 5.126 RESID 268 (G): H 8.896 8.896 7.084 1.812 RESID 269 (K): N 126.481 126.481 121.018 5.463 RESID 269 (K): H 7.894 7.894 7.443 0.451 RESID 270 (D): N 115.400 115.400 123.233 -7.833 RESID 270 (D): H 8.089 8.089 7.734 0.355 RESID 271 (G): N 109.648 109.648 106.421 3.227 RESID 271 (G): H 7.611 7.611 8.613 -1.002 RESID 273 (H): N 116.400 116.400 118.879 -2.479 RESID 273 (H): H 8.380 8.380 8.713 -0.333 RESID 275 (R): N 119.450 119.450 114.129 5.321 RESID 275 (R): H 8.495 8.495 8.760 -0.265 RESID 276 (C): N 117.181 117.181 118.964 -1.783 RESID 276 (C): H 7.753 7.753 7.933 -0.180 RESID 281 (Y): N 116.558 116.558 116.922 -0.364 RESID 281 (Y): HA 5.293 5.293 5.035 0.258 RESID 281 (Y): CA 52.922 52.922 56.863 -3.941 RESID 281 (Y): H 7.075 7.075 8.308 -1.233 RESID 282 (V): N 111.700 111.700 114.847 -3.147 RESID 282 (V): CB 33.442 33.442 34.629 -1.187 RESID 282 (V): H 7.955 7.955 8.253 -0.298 RESID 283 (Y): N 116.199 116.199 118.162 -1.963 RESID 283 (Y): H 8.912 8.912 8.211 0.701 RESID 284 (L): N 120.900 120.900 119.658 1.242 RESID 284 (L): HA 4.508 4.508 4.846 -0.338 RESID 284 (L): CA 49.870 49.870 54.263 -4.393 RESID 284 (L): H 8.668 8.668 8.354 0.314 RESID 285 (V): N 122.632 122.632 122.945 -0.313 RESID 285 (V): HA 4.139 4.139 5.181 -1.042 RESID 285 (V): CA 58.218 58.218 61.002 -2.784 RESID 285 (V): CB 28.092 28.092 34.591 -6.499 RESID 285 (V): H 8.575 8.575 8.116 0.459 RESID 286 (F): N 128.106 128.106 126.550 1.556 RESID 286 (F): HA 4.171 4.171 4.692 -0.521 RESID 286 (F): CA 56.000 56.000 58.427 -2.427 RESID 286 (F): H 8.610 8.610 8.861 -0.251 RESID 287 (E): N 119.800 119.800 121.340 -1.540 RESID 287 (E): HA 4.090 4.090 4.263 -0.173 RESID 287 (E): CA 56.142 56.142 57.263 -1.121 RESID 287 (E): H 7.854 7.854 9.171 -1.317 RESID 288 (L): N 116.900 116.900 121.098 -4.198 RESID 288 (L): HA 4.818 4.818 4.353 0.465 RESID 288 (L): CA 50.210 50.210 54.394 -4.184 RESID 288 (L): CB 42.609 42.609 39.803 2.806 RESID 288 (L): H 8.291 8.291 8.163 0.128 RESID 289 (E): N 126.644 126.644 121.509 5.135 RESID 289 (E): H 8.656 8.656 7.849 0.807 RESID 290 (K): N 117.548 117.548 115.892 1.656 RESID 290 (K): HA 3.893 3.893 4.175 -0.282 RESID 290 (K): CA 56.357 56.357 58.719 -2.362 RESID 290 (K): CB 28.819 28.819 32.095 -3.276 RESID 290 (K): H 8.275 8.275 8.144 0.131 RESID 291 (S): N 116.897 116.897 115.586 1.311 RESID 291 (S): HA 4.131 4.131 4.446 -0.315 RESID 291 (S): CA 58.695 58.695 59.904 -1.209 RESID 291 (S): CB 59.914 59.914 63.621 -3.707 RESID 291 (S): H 7.528 7.528 7.926 -0.398 RESID 292 (V): N 121.084 121.084 122.910 -1.826 RESID 292 (V): HA 2.700 2.700 3.826 -1.126 RESID 292 (V): CA 63.529 63.529 66.685 -3.156 RESID 292 (V): CB 28.669 28.669 31.692 -3.023 RESID 292 (V): H 7.042 7.042 8.735 -1.693 RESID 293 (R): N 116.900 116.900 118.015 -1.115 RESID 293 (R): HA 3.499 3.499 3.923 -0.424 RESID 293 (R): CA 56.970 56.970 58.664 -1.694 RESID 293 (R): H 6.876 6.876 7.664 -0.788 RESID 294 (S): N 116.148 116.148 115.379 0.769 RESID 294 (S): HA 4.063 4.063 4.185 -0.122 RESID 294 (S): CA 59.337 59.337 61.174 -1.837 RESID 294 (S): CB 59.642 59.642 62.974 -3.332 RESID 294 (S): H 7.923 7.923 7.565 0.358 RESID 295 (L): N 125.448 125.448 121.478 3.970 RESID 295 (L): HA 2.742 2.742 4.033 -1.291 RESID 295 (L): CA 54.698 54.698 57.050 -2.352 RESID 295 (L): H 7.576 7.576 7.505 0.071 RESID 296 (L): N 118.225 118.225 117.049 1.176 RESID 296 (L): HA 3.675 3.675 3.651 0.024 RESID 296 (L): CA 55.348 55.348 56.591 -1.243 RESID 296 (L): CB 37.108 37.108 41.674 -4.566 RESID 296 (L): H 7.953 7.953 7.287 0.666 RESID 297 (Q): N 117.315 117.315 114.292 3.023 RESID 297 (Q): HA 4.134 4.134 4.294 -0.160 RESID 297 (Q): CA 55.191 55.191 56.419 -1.228 RESID 297 (Q): CB 25.770 25.770 29.443 -3.673 RESID 297 (Q): H 7.536 7.536 7.326 0.210 RESID 298 (A): N 121.536 121.536 122.995 -1.459 RESID 298 (A): CB 17.410 17.410 19.729 -2.319 RESID 298 (A): H 7.551 7.551 7.519 0.032 RESID 299 (C): N 117.653 117.653 119.128 -1.475 RESID 299 (C): HA 4.925 4.925 4.874 0.051 RESID 299 (C): CA 58.130 58.130 57.384 0.746 RESID 299 (C): H 7.363 7.363 7.859 -0.496 RESID 300 (S): N 117.954 117.954 114.962 2.992 RESID 300 (S): CB 61.684 61.684 63.884 -2.200 RESID 300 (S): H 9.465 9.465 8.605 0.860 RESID 301 (H): N 121.011 121.011 120.911 0.100 RESID 301 (H): HA 5.190 5.190 5.249 -0.059 RESID 301 (H): CA 51.525 51.525 55.407 -3.882 RESID 301 (H): CB 28.152 28.152 33.070 -4.918 RESID 301 (H): H 8.473 8.473 8.658 -0.185 RESID 302 (D): N 125.100 125.100 122.910 2.190 RESID 302 (D): HA 4.946 4.946 4.997 -0.051 RESID 302 (D): CA 48.400 48.400 51.010 -2.610 RESID 302 (D): H 8.563 8.563 8.307 0.256 RESID 303 (P): HA 4.367 4.367 4.361 0.006 RESID 303 (P): CA 60.848 60.848 64.235 -3.387 RESID 303 (P): CB 29.155 29.155 32.092 -2.937 RESID 304 (L): N 120.422 120.422 111.312 9.110 RESID 304 (L): HA 4.338 4.338 4.886 -0.548 RESID 304 (L): CA 51.870 51.870 53.939 -2.069 RESID 304 (L): CB 38.919 38.919 43.410 -4.491 RESID 304 (L): H 8.175 8.175 7.708 0.467 RESID 305 (S): N 117.246 117.246 112.826 4.420 RESID 305 (S): HA 4.715 4.715 4.948 -0.233 RESID 305 (S): CA 53.348 53.348 54.568 -1.220 RESID 305 (S): CB 60.952 60.952 65.079 -4.127 RESID 305 (S): H 7.623 7.623 8.253 -0.630 RESID 306 (P): HA 4.383 4.383 4.342 0.041 RESID 306 (P): CA 61.600 61.600 64.816 -3.216 RESID 307 (D): N 117.600 117.600 116.670 0.930 RESID 307 (D): CB 38.085 38.085 40.955 -2.869 RESID 307 (D): H 8.037 8.037 7.518 0.519 RESID 308 (G): N 108.884 108.884 107.635 1.249 RESID 308 (G): CA 43.457 43.457 45.644 -2.187 RESID 308 (G): H 8.048 8.048 8.437 -0.389 RESID 309 (L): N 121.171 121.171 113.243 7.928 RESID 309 (L): HA 4.274 4.274 5.036 -0.762 RESID 309 (L): CA 52.332 52.332 52.498 -0.166 RESID 309 (L): CB 39.307 39.307 45.098 -5.791 RESID 309 (L): H 7.784 7.784 7.145 0.639 RESID 310 (S): N 116.539 116.539 114.956 1.583 RESID 310 (S): CB 61.110 61.110 64.448 -3.338 RESID 310 (S): H 8.113 8.113 8.481 -0.368 RESID 311 (E): N 122.500 122.500 120.338 2.162 RESID 311 (E): CB 29.670 29.670 34.004 -4.334 RESID 311 (E): H 8.009 8.009 8.428 -0.419 RESID 312 (Y): N 123.100 123.100 116.278 6.822 RESID 312 (Y): CB 37.665 37.665 42.291 -4.626 RESID 312 (Y): H 8.748 8.748 8.534 0.214 RESID 313 (Y): N 119.730 119.730 116.079 3.651 RESID 313 (Y): HA 5.123 5.123 5.724 -0.601 RESID 313 (Y): CA 54.449 54.449 56.687 -2.238 RESID 313 (Y): H 8.811 8.811 8.943 -0.132 RESID 314 (F): N 126.002 126.002 119.754 6.248 RESID 314 (F): HA 5.620 5.620 5.032 0.588 RESID 314 (F): CA 54.201 54.201 56.467 -2.266 RESID 314 (F): H 9.727 9.727 8.517 1.210 RESID 315 (K): N 127.309 127.309 119.147 8.162 RESID 315 (K): HA 4.969 4.969 4.497 0.472 RESID 315 (K): CA 54.109 54.109 55.137 -1.028 RESID 315 (K): CB 30.222 30.222 35.273 -5.051 RESID 315 (K): H 7.469 7.469 6.798 0.671 RESID 316 (M): N 121.800 121.800 118.463 3.337 RESID 316 (M): CB 33.995 33.995 33.132 0.863 RESID 316 (M): H 8.817 8.817 8.561 0.256 RESID 317 (S): N 115.618 115.618 115.351 0.267 RESID 317 (S): CB 63.152 63.152 61.763 1.389 RESID 317 (S): H 8.276 8.276 7.734 0.542 RESID 318 (S): N 119.200 119.200 118.071 1.129 RESID 318 (S): H 8.840 8.840 8.468 0.372 RESID 320 (R): N 116.202 116.202 119.390 -3.188 RESID 320 (R): H 8.697 8.697 7.897 0.800 RESID 321 (M): N 119.706 119.706 118.283 1.423 RESID 321 (M): H 7.721 7.721 8.086 -0.365 RESID 322 (R): N 123.600 123.600 123.030 0.570 RESID 322 (R): H 8.328 8.328 8.873 -0.545 RESID 323 (C): N 119.548 119.548 116.489 3.059 RESID 323 (C): CB 24.335 24.335 29.067 -4.732 RESID 323 (C): H 8.367 8.367 7.619 0.748 RESID 324 (K): N 126.978 126.978 120.551 6.427 RESID 324 (K): H 8.793 8.793 8.309 0.484 RESID 325 (E): N 127.285 127.285 118.025 9.260 RESID 325 (E): CB 27.389 27.389 30.405 -3.016 RESID 325 (E): H 8.719 8.719 8.065 0.654 RESID 326 (V): N 125.033 125.033 119.451 5.582 RESID 326 (V): CB 30.757 30.757 32.705 -1.948 RESID 326 (V): H 9.116 9.116 8.764 0.352 RESID 327 (Q): N 127.269 127.269 124.759 2.510 RESID 327 (Q): H 9.029 9.029 8.063 0.966 RESID 328 (V): N 129.617 129.617 129.654 -0.037 RESID 328 (V): H 8.508 8.508 8.626 -0.118 RESID 329 (I): N 128.097 128.097 126.691 1.406 RESID 329 (I): H 9.663 9.663 9.100 0.563 RESID 331 (W): N 123.064 123.064 119.873 3.191 RESID 331 (W): HA 5.046 5.046 4.993 0.053 RESID 331 (W): CA 53.750 53.750 56.055 -2.305 RESID 331 (W): H 10.482 10.482 8.287 2.195 RESID 332 (V): N 129.373 129.373 123.893 5.480 RESID 332 (V): CB 29.625 29.625 34.837 -5.212 RESID 332 (V): H 8.063 8.063 7.150 0.913 RESID 333 (L): N 125.700 125.700 125.398 0.302 RESID 333 (L): HA 4.261 4.261 3.995 0.266 RESID 333 (L): CA 55.470 55.470 54.750 0.720 RESID 333 (L): CB 37.775 37.775 41.175 -3.400 RESID 333 (L): H 8.566 8.566 8.043 0.523 RESID 334 (A): N 120.005 120.005 128.228 -8.223 RESID 334 (A): HA 4.200 4.200 4.270 -0.070 RESID 334 (A): CA 51.110 51.110 52.209 -1.099 RESID 334 (A): CB 16.167 16.167 19.891 -3.724 RESID 334 (A): H 7.826 7.826 8.128 -0.302 RESID 335 (D): N 117.195 117.195 118.619 -1.424 RESID 335 (D): HA 4.846 4.846 4.183 0.663 RESID 335 (D): CA 52.488 52.488 55.459 -2.971 RESID 335 (D): H 7.861 7.861 8.202 -0.341 RESID 336 (S): N 113.040 113.040 110.136 2.904 RESID 336 (S): H 7.853 7.853 8.910 -1.057 RESID 337 (N): N 118.343 118.343 116.612 1.731 RESID 337 (N): HA 5.330 5.330 4.775 0.555 RESID 337 (N): CA 50.805 50.805 52.999 -2.194 RESID 337 (N): CB 41.407 41.407 41.163 0.244 RESID 337 (N): H 7.525 7.525 8.199 -0.674 RESID 338 (F): N 122.448 122.448 116.432 6.016 RESID 338 (F): H 8.724 8.724 7.844 0.880 RESID 339 (V): N 126.881 126.881 118.487 8.394 RESID 339 (V): HA 4.195 4.195 4.334 -0.139 RESID 339 (V): CA 57.661 57.661 59.575 -1.914 RESID 339 (V): CB 30.345 30.345 35.174 -4.829 RESID 339 (V): H 7.794 7.794 8.642 -0.848 RESID 340 (R): N 126.400 126.400 120.042 6.358 RESID 340 (R): HA 3.899 3.899 4.265 -0.366 RESID 340 (R): CA 54.569 54.569 57.618 -3.049 RESID 340 (R): CB 28.289 28.289 30.244 -1.955 RESID 340 (R): H 7.833 7.833 8.481 -0.648 RESID 341 (S): N 112.478 112.478 114.444 -1.966 RESID 341 (S): HA 4.907 4.907 4.779 0.128 RESID 341 (S): CA 52.023 52.023 55.520 -3.497 RESID 341 (S): CB 61.610 61.610 64.580 -2.970 RESID 341 (S): H 7.537 7.537 7.642 -0.105 RESID 345 (R): N 122.576 122.576 121.207 1.369 RESID 345 (R): H 8.180 8.180 8.576 -0.396 RESID 346 (L): N 126.176 126.176 124.379 1.797 RESID 346 (L): H 8.411 8.411 8.336 0.075 RESID 347 (D): N 124.937 124.937 120.361 4.576 RESID 347 (D): CB 39.757 39.757 40.493 -0.736 RESID 347 (D): H 7.634 7.634 8.124 -0.490 RESID 348 (P): HA 4.120 4.120 4.397 -0.277 RESID 348 (P): CA 62.360 62.360 63.066 -0.706 RESID 349 (S): N 113.720 113.720 118.260 -4.540 RESID 349 (S): H 8.389 8.389 8.592 -0.203 RESID 350 (R): N 120.114 120.114 119.978 0.136 RESID 350 (R): HA 3.772 3.772 4.033 -0.261 RESID 350 (R): CA 51.939 51.939 54.370 -2.431 RESID 350 (R): H 7.306 7.306 7.939 -0.633 RESID 351 (T): N 118.442 118.442 116.728 1.714 RESID 351 (T): HA 5.619 5.619 4.628 0.991 RESID 351 (T): CA 58.642 58.642 64.151 -5.509 RESID 351 (T): CB 67.600 67.600 69.619 -2.019 RESID 351 (T): H 7.276 7.276 7.665 -0.389 RESID 352 (V): N 118.248 118.248 119.341 -1.093 RESID 352 (V): HA 5.175 5.175 4.282 0.893 RESID 352 (V): CA 55.892 55.892 60.101 -4.209 RESID 352 (V): H 9.495 9.495 8.546 0.949 RESID 353 (F): N 124.616 124.616 120.168 4.448 RESID 353 (F): H 9.381 9.381 7.724 1.657 RESID 354 (V): HA 5.104 5.104 5.185 -0.081 RESID 354 (V): CA 56.543 56.543 59.573 -3.030 RESID 355 (G): N 112.710 112.710 104.953 7.757 RESID 355 (G): CA 40.406 40.406 44.660 -4.254 RESID 355 (G): H 9.012 9.012 8.074 0.938 RESID 356 (A): N 119.300 119.300 121.411 -2.111 RESID 356 (A): HA 3.959 3.959 4.831 -0.872 RESID 356 (A): CA 49.400 49.400 52.601 -3.201 RESID 356 (A): CB 14.300 14.300 20.858 -6.558 RESID 356 (A): H 7.998 7.998 8.603 -0.605 RESID 357 (L): N 114.800 114.800 115.438 -0.638 RESID 357 (L): H 7.962 7.962 7.536 0.426 RESID 359 (G): N 114.952 114.952 105.901 9.051 RESID 359 (G): H 7.556 7.556 8.578 -1.022 RESID 360 (M): N 119.359 119.359 115.736 3.623 RESID 360 (M): HA 4.337 4.337 4.806 -0.469 RESID 360 (M): CA 53.752 53.752 54.693 -0.941 RESID 360 (M): CB 30.409 30.409 34.505 -4.096 RESID 360 (M): H 9.692 9.692 7.488 2.204 RESID 361 (L): N 119.186 119.186 120.753 -1.567 RESID 361 (L): CB 39.539 39.539 46.194 -6.655 RESID 361 (L): H 7.633 7.633 8.201 -0.569 RESID 362 (N): N 117.597 117.597 119.115 -1.518 RESID 362 (N): H 7.218 7.218 8.393 -1.175 RESID 363 (A): N 122.151 122.151 128.331 -6.180 RESID 363 (A): CB 14.887 14.887 18.230 -3.343 RESID 363 (A): H 8.429 8.429 8.725 -0.296 RESID 364 (E): N 119.550 119.550 119.125 0.425 RESID 364 (E): HA 2.838 2.838 4.045 -1.207 RESID 364 (E): CA 56.330 56.330 59.265 -2.935 RESID 364 (E): H 8.265 8.265 8.312 -0.047 RESID 365 (A): N 121.100 121.100 122.324 -1.224 RESID 365 (A): HA 3.615 3.615 4.151 -0.536 RESID 365 (A): CA 52.070 52.070 54.765 -2.695 RESID 365 (A): CB 16.505 16.505 18.156 -1.651 RESID 365 (A): H 7.903 7.903 7.347 0.556 RESID 366 (L): N 118.209 118.209 118.965 -0.756 RESID 366 (L): HA 3.612 3.612 3.810 -0.198 RESID 366 (L): CA 54.908 54.908 57.541 -2.634 RESID 366 (L): H 7.925 7.925 7.581 0.344 RESID 367 (A): N 117.850 117.850 121.135 -3.285 RESID 367 (A): HA 3.609 3.609 3.759 -0.150 RESID 367 (A): CA 52.150 52.150 54.847 -2.697 RESID 367 (A): CB 15.657 15.657 18.019 -2.362 RESID 367 (A): H 8.063 8.063 7.413 0.650 RESID 368 (A): N 121.249 121.249 120.514 0.735 RESID 368 (A): HA 3.794 3.794 4.192 -0.399 RESID 368 (A): CA 52.158 52.158 54.749 -2.591 RESID 368 (A): CB 14.928 14.928 18.996 -4.068 RESID 368 (A): H 7.859 7.859 7.437 0.422 RESID 369 (I): N 119.144 119.144 113.664 5.480 RESID 369 (I): HA 2.418 2.418 3.782 -1.364 RESID 369 (I): CA 61.692 61.692 64.117 -2.425 RESID 369 (I): CB 35.390 35.390 37.674 -2.284 RESID 369 (I): H 7.882 7.882 8.299 -0.417 RESID 370 (L): N 116.000 116.000 121.471 -5.471 RESID 370 (L): HA 4.026 4.026 4.106 -0.080 RESID 370 (L): CA 56.252 56.252 57.440 -1.188 RESID 370 (L): H 7.531 7.531 7.627 -0.096 RESID 371 (N): N 121.900 121.900 114.964 6.936 RESID 371 (N): HA 4.272 4.272 4.586 -0.314 RESID 371 (N): CA 54.920 54.920 55.126 -0.206 RESID 371 (N): H 8.794 8.794 7.697 1.097 RESID 372 (D): N 122.226 122.226 118.431 3.795 RESID 372 (D): HA 4.380 4.380 4.761 -0.381 RESID 372 (D): CA 54.500 54.500 54.791 -0.291 RESID 372 (D): H 8.433 8.433 7.718 0.715 RESID 373 (L): N 116.136 116.136 120.270 -4.134 RESID 373 (L): HA 3.952 3.952 4.391 -0.439 RESID 373 (L): CA 54.000 54.000 56.916 -2.916 RESID 373 (L): CB 39.214 39.214 42.551 -3.337 RESID 373 (L): H 7.160 7.160 7.676 -0.516 RESID 374 (F): N 115.300 115.300 114.200 1.100 RESID 374 (F): HA 4.925 4.925 4.590 0.335 RESID 374 (F): CA 54.500 54.500 57.777 -3.277 RESID 374 (F): H 8.226 8.226 7.770 0.456 RESID 375 (G): N 111.513 111.513 107.810 3.703 RESID 375 (G): CA 41.450 41.450 44.365 -2.915 RESID 375 (G): H 8.214 8.214 7.874 0.340 RESID 376 (G): N 99.931 99.931 106.614 -6.683 RESID 376 (G): CA 44.427 44.427 44.945 -0.518 RESID 376 (G): H 7.809 7.809 8.799 -0.990 RESID 377 (V): N 120.948 120.948 120.878 0.070 RESID 377 (V): HA 3.697 3.697 3.623 0.074 RESID 377 (V): CA 62.352 62.352 63.558 -1.206 RESID 377 (V): CB 28.975 28.975 32.048 -3.073 RESID 377 (V): H 8.179 8.179 7.697 0.482 RESID 378 (V): N 120.500 120.500 120.861 -0.361 RESID 378 (V): H 8.721 8.721 8.527 0.194 RESID 379 (Y): N 123.515 123.515 118.793 4.722 RESID 379 (Y): HA 5.329 5.329 4.676 0.653 RESID 379 (Y): CA 54.013 54.013 57.869 -3.856 RESID 379 (Y): H 7.413 7.413 7.606 -0.193 RESID 380 (A): N 129.080 129.080 126.072 3.008 RESID 380 (A): HA 4.854 4.854 5.065 -0.211 RESID 380 (A): CA 47.930 47.930 49.988 -2.058 RESID 380 (A): CB 21.496 21.496 22.617 -1.121 RESID 380 (A): H 8.189 8.189 7.297 0.892 RESID 381 (G): N 108.093 108.093 105.580 2.513 RESID 381 (G): CA 41.262 41.262 45.360 -4.098 RESID 381 (G): H 8.743 8.743 7.787 0.956 RESID 382 (I): N 123.100 123.100 119.378 3.722 RESID 382 (I): H 8.726 8.726 8.757 -0.031 RESID 383 (D): N 129.873 129.873 127.027 2.846 RESID 383 (D): H 8.971 8.971 8.861 0.110 RESID 384 (T): N 110.846 110.846 111.583 -0.737 RESID 384 (T): HA 5.063 5.063 4.598 0.465 RESID 384 (T): CA 56.470 56.470 59.823 -3.353 RESID 384 (T): H 8.108 8.108 8.105 0.003 RESID 385 (D): N 122.048 122.048 121.910 0.138 RESID 385 (D): H 8.836 8.836 8.408 0.428 RESID 387 (H): N 120.392 120.392 117.541 2.851 RESID 387 (H): H 8.312 8.312 7.766 0.546 RESID 388 (K): N 120.498 120.498 121.822 -1.324 RESID 388 (K): HA 3.817 3.817 3.722 0.095 RESID 388 (K): CA 54.250 54.250 56.230 -1.980 RESID 388 (K): H 8.883 8.883 8.222 0.661 RESID 389 (Y): N 122.538 122.538 115.675 6.863 RESID 389 (Y): H 8.160 8.160 8.097 0.063 RESID 391 (I): N 113.417 113.417 114.775 -1.358 RESID 391 (I): H 7.618 7.618 7.563 0.055 RESID 392 (G): N 111.945 111.945 112.094 -0.149 RESID 392 (G): CA 42.598 42.598 45.777 -3.179 RESID 392 (G): H 7.930 7.930 8.502 -0.572 RESID 393 (S): N 113.089 113.089 115.703 -2.614 RESID 393 (S): H 7.196 7.196 7.526 -0.330 RESID 394 (G): N 108.600 108.600 108.748 -0.148 RESID 394 (G): H 8.746 8.746 8.326 0.420 RESID 395 (R): N 120.260 120.260 122.824 -2.564 RESID 395 (R): HA 5.564 5.564 5.412 0.152 RESID 395 (R): CA 51.600 51.600 56.108 -4.508 RESID 395 (R): H 9.139 9.139 8.804 0.335 RESID 396 (V): N 120.090 120.090 122.250 -2.160 RESID 396 (V): HA 4.788 4.788 4.821 -0.033 RESID 396 (V): CA 58.000 58.000 60.546 -2.546 RESID 396 (V): CB 32.857 32.857 36.629 -3.772 RESID 396 (V): H 8.423 8.423 8.578 -0.155 RESID 397 (T): N 124.606 124.606 120.840 3.766 RESID 397 (T): HA 4.985 4.985 4.906 0.079 RESID 397 (T): CA 60.002 60.002 61.223 -1.221 RESID 397 (T): CB 67.882 67.882 71.761 -3.879 RESID 397 (T): H 8.805 8.805 8.670 0.135 RESID 398 (F): N 126.100 126.100 121.416 4.684 RESID 398 (F): H 8.785 8.785 8.806 -0.021 RESID 399 (N): N 117.163 117.163 116.219 0.944 RESID 399 (N): HA 4.774 4.774 4.775 -0.001 RESID 399 (N): CA 49.092 49.092 53.131 -4.039 RESID 399 (N): CB 35.667 35.667 39.995 -4.327 RESID 399 (N): H 9.829 9.829 8.610 1.219 RESID 400 (N): N 112.800 112.800 117.175 -4.375 RESID 400 (N): H 7.463 7.463 8.039 -0.576 RESID 402 (R): N 121.748 121.748 120.221 1.527 RESID 402 (R): HA 3.973 3.973 4.403 -0.430 RESID 402 (R): CA 57.435 57.435 58.626 -1.191 RESID 402 (R): CB 26.349 26.349 29.165 -2.816 RESID 402 (R): H 8.229 8.229 8.750 -0.521 RESID 403 (S): N 118.948 118.948 114.840 4.108 RESID 403 (S): HA 3.851 3.851 4.392 -0.541 RESID 403 (S): CA 60.250 60.250 61.141 -0.891 RESID 403 (S): H 8.802 8.802 8.665 0.137 RESID 404 (Y): N 119.114 119.114 123.882 -4.768 RESID 404 (Y): HA 3.098 3.098 3.220 -0.122 RESID 404 (Y): CA 57.900 57.900 61.029 -3.129 RESID 404 (Y): H 6.273 6.273 7.769 -1.496 RESID 405 (L): N 118.922 118.922 116.171 2.751 RESID 405 (L): HA 3.601 3.601 3.645 -0.044 RESID 405 (L): CA 54.392 54.392 56.635 -2.243 RESID 405 (L): CB 38.557 38.557 40.516 -1.959 RESID 405 (L): H 8.370 8.370 7.398 0.972 RESID 406 (K): N 121.677 121.677 118.976 2.701 RESID 406 (K): HA 3.770 3.770 4.025 -0.255 RESID 406 (K): CA 56.578 56.578 58.260 -1.682 RESID 406 (K): CB 29.777 29.777 31.913 -2.136 RESID 406 (K): H 8.067 8.067 7.636 0.431 RESID 407 (A): N 124.032 124.032 122.380 1.652 RESID 407 (A): HA 2.489 2.489 4.286 -1.797 RESID 407 (A): CA 51.700 51.700 54.761 -3.061 RESID 407 (A): CB 15.627 15.627 18.840 -3.212 RESID 407 (A): H 7.057 7.057 7.507 -0.450 RESID 408 (V): N 114.114 114.114 115.736 -1.622 RESID 408 (V): HA 3.221 3.221 3.781 -0.560 RESID 408 (V): CA 62.780 62.780 64.252 -1.472 RESID 408 (V): CB 28.727 28.727 31.775 -3.048 RESID 408 (V): H 7.564 7.564 7.404 0.160 RESID 409 (S): N 114.964 114.964 112.522 2.442 RESID 409 (S): HA 4.128 4.128 4.300 -0.172 RESID 409 (S): CA 58.000 58.000 57.778 0.222 RESID 409 (S): CB 60.300 60.300 63.549 -3.249 RESID 409 (S): H 7.828 7.828 7.401 0.427 RESID 410 (A): N 124.700 124.700 122.184 2.516 RESID 410 (A): HA 4.186 4.186 3.877 0.309 RESID 410 (A): CA 52.140 52.140 51.288 0.853 RESID 410 (A): CB 16.259 16.259 19.882 -3.623 RESID 410 (A): H 7.578 7.578 7.311 0.267 RESID 411 (A): N 114.795 114.795 122.988 -8.193 RESID 411 (A): HA 3.994 3.994 4.246 -0.252 RESID 411 (A): CA 54.810 54.810 50.926 3.884 RESID 411 (A): CB 16.048 16.048 17.072 -1.024 RESID 411 (A): H 7.303 7.303 7.358 -0.055 RESID 412 (F): N 119.797 119.797 117.824 1.973 RESID 412 (F): HA 5.575 5.575 4.346 1.229 RESID 412 (F): CA 53.941 53.941 57.936 -3.995 RESID 412 (F): H 9.102 9.102 7.273 1.829 RESID 413 (V): N 118.100 118.100 118.558 -0.458 RESID 413 (V): CB 33.457 33.457 32.933 0.524 RESID 413 (V): H 8.431 8.431 7.381 1.050 RESID 414 (E): N 128.544 128.544 126.208 2.336 RESID 414 (E): H 9.074 9.074 8.614 0.460 RESID 415 (I): N 130.110 130.110 125.761 4.349 RESID 415 (I): HA 4.744 4.744 4.949 -0.205 RESID 415 (I): CA 58.590 58.590 60.424 -1.834 RESID 415 (I): CB 36.879 36.879 41.271 -4.392 RESID 415 (I): H 9.157 9.157 7.966 1.191 RESID 416 (K): N 128.903 128.903 125.213 3.690 RESID 416 (K): HA 4.899 4.899 5.323 -0.424 RESID 416 (K): CA 52.900 52.900 55.398 -2.498 RESID 416 (K): CB 31.429 31.429 36.999 -5.570 RESID 416 (K): H 9.188 9.188 8.900 0.288 RESID 417 (T): N 114.892 114.892 116.173 -1.281 RESID 417 (T): HA 4.975 4.975 4.726 0.249 RESID 417 (T): CA 56.351 56.351 61.052 -4.701 RESID 417 (T): CB 69.511 69.511 68.854 0.657 RESID 417 (T): H 8.111 8.111 8.836 -0.725 RESID 418 (T): N 112.648 112.648 113.848 -1.200 RESID 418 (T): H 8.425 8.425 8.616 -0.191 RESID 419 (K): N 117.514 117.514 117.756 -0.242 RESID 419 (K): HA 4.380 4.380 4.491 -0.111 RESID 419 (K): CA 53.052 53.052 56.393 -3.341 RESID 419 (K): CB 31.597 31.597 34.734 -3.137 RESID 419 (K): H 7.434 7.434 7.915 -0.481 RESID 420 (F): N 114.295 114.295 118.399 -4.104 RESID 420 (F): HA 4.786 4.786 4.992 -0.206 RESID 420 (F): CA 54.310 54.310 57.711 -3.401 RESID 420 (F): H 6.846 6.846 7.788 -0.942 RESID 421 (T): N 116.997 116.997 120.186 -3.189 RESID 421 (T): HA 5.484 5.484 5.180 0.304 RESID 421 (T): CA 58.181 58.181 60.819 -2.638 RESID 421 (T): CB 68.522 68.522 71.519 -2.997 RESID 421 (T): H 8.457 8.457 7.677 0.780 RESID 422 (K): N 127.338 127.338 123.718 3.620 RESID 422 (K): HA 4.773 4.773 4.452 0.321 RESID 422 (K): CA 51.806 51.806 53.984 -2.178 RESID 422 (K): CB 34.500 34.500 36.350 -1.851 RESID 422 (K): H 9.327 9.327 8.962 0.365 RESID 423 (K): N 129.354 129.354 121.029 8.325 RESID 423 (K): HA 5.247 5.247 4.794 0.453 RESID 423 (K): CA 52.791 52.791 53.705 -0.914 RESID 423 (K): CB 30.057 30.057 36.330 -6.273 RESID 423 (K): H 8.660 8.660 7.889 0.771 RESID 424 (V): N 122.158 122.158 118.695 3.463 RESID 424 (V): H 8.977 8.977 8.428 0.549 RESID 425 (Q): N 123.397 123.397 122.506 0.891 RESID 425 (Q): H 8.066 8.066 8.458 -0.392 RESID 426 (I): N 125.659 125.659 121.526 4.133 RESID 426 (I): CB 36.930 36.930 39.893 -2.963 RESID 426 (I): H 8.556 8.556 8.721 -0.165 RESID 427 (D): N 127.578 127.578 127.852 -0.274 RESID 427 (D): HA 5.455 5.455 4.846 0.609 RESID 427 (D): CA 48.983 48.983 52.322 -3.340 RESID 427 (D): CB 42.093 42.093 42.044 0.049 RESID 427 (D): H 9.099 9.099 8.638 0.461 RESID 429 (Y): N 124.600 124.600 117.811 6.789 RESID 429 (Y): H 8.357 8.357 7.784 0.573 N HA C CA CB H RESID 220 (W): 3.815 -0.914 ----- -3.215 ----- 0.876 RESID 221 (S): 3.851 0.187 ----- -4.665 -4.094 -0.376 RESID 222 (G): -1.075 ----- ----- -4.168 ----- -2.945 RESID 223 (Q): 3.566 0.235 ----- -3.808 0.087 0.390 RESID 224 (L): 7.060 -0.493 ----- -1.758 ----- 1.043 RESID 226 (P): ----- -0.229 ----- -3.159 -2.864 ----- RESID 227 (R): -0.178 ----- ----- ----- -5.597 -0.229 RESID 228 (N): 3.439 ----- ----- ----- -2.783 -0.045 RESID 229 (Y): 3.338 ----- ----- ----- ----- -0.790 RESID 232 (P): ----- -0.330 ----- -2.861 ----- ----- RESID 233 (I): 7.781 -0.556 ----- -1.844 -4.431 -0.685 RESID 234 (Y): 6.566 0.681 ----- -3.640 ----- 0.700 RESID 235 (S): -2.735 ----- ----- ----- ----- -0.113 RESID 236 (C): 7.395 -0.494 ----- 1.532 -2.879 0.357 RESID 237 (K): 4.224 -1.302 ----- -2.761 ----- 0.971 RESID 238 (V): 5.160 ----- ----- ----- ----- 1.133 RESID 239 (F): -0.572 ----- ----- ----- ----- -1.722 RESID 240 (L): 1.076 0.468 ----- -3.831 -2.737 -0.211 RESID 241 (G): -1.752 ----- ----- -1.417 ----- 1.023 RESID 242 (G): 2.914 ----- ----- ----- ----- -0.506 RESID 243 (V): -5.844 ----- ----- ----- ----- -1.059 RESID 245 (W): 1.702 ----- ----- ----- ----- 0.536 RESID 246 (D): -4.014 ----- ----- ----- ----- -0.702 RESID 247 (I): 10.048 -0.126 ----- -4.532 ----- -0.410 RESID 248 (T): -4.062 ----- ----- ----- ----- -0.564 RESID 249 (E): -3.959 ----- ----- ----- ----- 0.530 RESID 250 (A): -0.517 -0.202 ----- -1.868 -3.787 0.527 RESID 251 (G): -0.542 ----- ----- ----- ----- -0.659 RESID 252 (L): 6.669 -0.748 ----- -1.534 -2.402 0.533 RESID 253 (V): 1.724 -0.333 ----- -0.309 -2.760 1.159 RESID 254 (N): 0.975 -0.611 ----- -1.429 -4.159 0.774 RESID 255 (T): 0.515 -0.405 ----- -0.150 -2.443 -0.226 RESID 256 (F): -3.674 -0.846 ----- 0.840 -2.336 0.115 RESID 257 (R): -2.608 ----- ----- ----- ----- 1.251 RESID 258 (V): -4.444 -0.525 ----- -0.973 -4.397 -1.540 RESID 259 (F): 0.659 ----- ----- ----- ----- -0.533 RESID 260 (G): 4.253 ----- ----- ----- ----- -0.176 RESID 261 (S): -2.454 0.322 ----- -1.457 -2.883 -0.365 RESID 262 (L): 1.529 ----- ----- ----- ----- 0.622 RESID 263 (S): -5.787 ----- ----- ----- -2.462 -0.344 RESID 264 (V): -0.912 ----- ----- ----- -1.091 0.086 RESID 265 (E): -1.473 -0.292 ----- -4.123 -1.956 0.690 RESID 268 (G): 5.126 ----- ----- ----- ----- 1.812 RESID 269 (K): 5.463 ----- ----- ----- ----- 0.451 RESID 270 (D): -7.833 ----- ----- ----- ----- 0.355 RESID 271 (G): 3.227 ----- ----- ----- ----- -1.002 RESID 273 (H): -2.479 ----- ----- ----- ----- -0.333 RESID 275 (R): 5.321 ----- ----- ----- ----- -0.265 RESID 276 (C): -1.783 ----- ----- ----- ----- -0.180 RESID 281 (Y): -0.364 0.258 ----- -3.941 ----- -1.233 RESID 282 (V): -3.147 ----- ----- ----- -1.187 -0.298 RESID 283 (Y): -1.963 ----- ----- ----- ----- 0.701 RESID 284 (L): 1.242 -0.338 ----- -4.393 ----- 0.314 RESID 285 (V): -0.313 -1.042 ----- -2.784 -6.499 0.459 RESID 286 (F): 1.556 -0.521 ----- -2.427 ----- -0.251 RESID 287 (E): -1.540 -0.173 ----- -1.121 ----- -1.317 RESID 288 (L): -4.198 0.465 ----- -4.184 2.806 0.128 RESID 289 (E): 5.135 ----- ----- ----- ----- 0.807 RESID 290 (K): 1.656 -0.282 ----- -2.362 -3.276 0.131 RESID 291 (S): 1.311 -0.315 ----- -1.209 -3.707 -0.398 RESID 292 (V): -1.826 -1.126 ----- -3.156 -3.023 -1.693 RESID 293 (R): -1.115 -0.424 ----- -1.694 ----- -0.788 RESID 294 (S): 0.769 -0.122 ----- -1.837 -3.332 0.358 RESID 295 (L): 3.970 -1.291 ----- -2.352 ----- 0.071 RESID 296 (L): 1.176 0.024 ----- -1.243 -4.566 0.666 RESID 297 (Q): 3.023 -0.160 ----- -1.228 -3.673 0.210 RESID 298 (A): -1.459 ----- ----- ----- -2.319 0.032 RESID 299 (C): -1.475 0.051 ----- 0.746 ----- -0.496 RESID 300 (S): 2.992 ----- ----- ----- -2.200 0.860 RESID 301 (H): 0.100 -0.059 ----- -3.882 -4.918 -0.185 RESID 302 (D): 2.190 -0.051 ----- -2.610 ----- 0.256 RESID 303 (P): ----- 0.006 ----- -3.387 -2.937 ----- RESID 304 (L): 9.110 -0.548 ----- -2.069 -4.491 0.467 RESID 305 (S): 4.420 -0.233 ----- -1.220 -4.127 -0.630 RESID 306 (P): ----- 0.041 ----- -3.216 ----- ----- RESID 307 (D): 0.930 ----- ----- ----- -2.869 0.519 RESID 308 (G): 1.249 ----- ----- -2.187 ----- -0.389 RESID 309 (L): 7.928 -0.762 ----- -0.166 -5.791 0.639 RESID 310 (S): 1.583 ----- ----- ----- -3.338 -0.368 RESID 311 (E): 2.162 ----- ----- ----- -4.334 -0.419 RESID 312 (Y): 6.822 ----- ----- ----- -4.626 0.214 RESID 313 (Y): 3.651 -0.601 ----- -2.238 ----- -0.132 RESID 314 (F): 6.248 0.588 ----- -2.266 ----- 1.210 RESID 315 (K): 8.162 0.472 ----- -1.028 -5.051 0.671 RESID 316 (M): 3.337 ----- ----- ----- 0.863 0.256 RESID 317 (S): 0.267 ----- ----- ----- 1.389 0.542 RESID 318 (S): 1.129 ----- ----- ----- ----- 0.372 RESID 320 (R): -3.188 ----- ----- ----- ----- 0.800 RESID 321 (M): 1.423 ----- ----- ----- ----- -0.365 RESID 322 (R): 0.570 ----- ----- ----- ----- -0.545 RESID 323 (C): 3.059 ----- ----- ----- -4.732 0.748 RESID 324 (K): 6.427 ----- ----- ----- ----- 0.484 RESID 325 (E): 9.260 ----- ----- ----- -3.016 0.654 RESID 326 (V): 5.582 ----- ----- ----- -1.948 0.352 RESID 327 (Q): 2.510 ----- ----- ----- ----- 0.966 RESID 328 (V): -0.037 ----- ----- ----- ----- -0.118 RESID 329 (I): 1.406 ----- ----- ----- ----- 0.563 RESID 331 (W): 3.191 0.053 ----- -2.305 ----- 2.195 RESID 332 (V): 5.480 ----- ----- ----- -5.212 0.913 RESID 333 (L): 0.302 0.266 ----- 0.720 -3.400 0.523 RESID 334 (A): -8.223 -0.070 ----- -1.099 -3.724 -0.302 RESID 335 (D): -1.424 0.663 ----- -2.971 ----- -0.341 RESID 336 (S): 2.904 ----- ----- ----- ----- -1.057 RESID 337 (N): 1.731 0.555 ----- -2.194 0.244 -0.674 RESID 338 (F): 6.016 ----- ----- ----- ----- 0.880 RESID 339 (V): 8.394 -0.139 ----- -1.914 -4.829 -0.848 RESID 340 (R): 6.358 -0.366 ----- -3.049 -1.955 -0.648 RESID 341 (S): -1.966 0.128 ----- -3.497 -2.970 -0.105 RESID 345 (R): 1.369 ----- ----- ----- ----- -0.396 RESID 346 (L): 1.797 ----- ----- ----- ----- 0.075 RESID 347 (D): 4.576 ----- ----- ----- -0.736 -0.490 RESID 348 (P): ----- -0.277 ----- -0.706 ----- ----- RESID 349 (S): -4.540 ----- ----- ----- ----- -0.203 RESID 350 (R): 0.136 -0.261 ----- -2.431 ----- -0.633 RESID 351 (T): 1.714 0.991 ----- -5.509 -2.019 -0.389 RESID 352 (V): -1.093 0.893 ----- -4.209 ----- 0.949 RESID 353 (F): 4.448 ----- ----- ----- ----- 1.657 RESID 354 (V): ----- -0.081 ----- -3.030 ----- ----- RESID 355 (G): 7.757 ----- ----- -4.254 ----- 0.938 RESID 356 (A): -2.111 -0.872 ----- -3.201 -6.558 -0.605 RESID 357 (L): -0.638 ----- ----- ----- ----- 0.426 RESID 359 (G): 9.051 ----- ----- ----- ----- -1.022 RESID 360 (M): 3.623 -0.469 ----- -0.941 -4.096 2.204 RESID 361 (L): -1.567 ----- ----- ----- -6.655 -0.569 RESID 362 (N): -1.518 ----- ----- ----- ----- -1.175 RESID 363 (A): -6.180 ----- ----- ----- -3.343 -0.296 RESID 364 (E): 0.425 -1.207 ----- -2.935 ----- -0.047 RESID 365 (A): -1.224 -0.536 ----- -2.695 -1.651 0.556 RESID 366 (L): -0.756 -0.198 ----- -2.634 ----- 0.344 RESID 367 (A): -3.285 -0.150 ----- -2.697 -2.362 0.650 RESID 368 (A): 0.735 -0.399 ----- -2.591 -4.068 0.422 RESID 369 (I): 5.480 -1.364 ----- -2.425 -2.284 -0.417 RESID 370 (L): -5.471 -0.080 ----- -1.188 ----- -0.096 RESID 371 (N): 6.936 -0.314 ----- -0.206 ----- 1.097 RESID 372 (D): 3.795 -0.381 ----- -0.291 ----- 0.715 RESID 373 (L): -4.134 -0.439 ----- -2.916 -3.337 -0.516 RESID 374 (F): 1.100 0.335 ----- -3.277 ----- 0.456 RESID 375 (G): 3.703 ----- ----- -2.915 ----- 0.340 RESID 376 (G): -6.683 ----- ----- -0.518 ----- -0.990 RESID 377 (V): 0.070 0.074 ----- -1.206 -3.073 0.482 RESID 378 (V): -0.361 ----- ----- ----- ----- 0.194 RESID 379 (Y): 4.722 0.653 ----- -3.856 ----- -0.193 RESID 380 (A): 3.008 -0.211 ----- -2.058 -1.121 0.892 RESID 381 (G): 2.513 ----- ----- -4.098 ----- 0.956 RESID 382 (I): 3.722 ----- ----- ----- ----- -0.031 RESID 383 (D): 2.846 ----- ----- ----- ----- 0.110 RESID 384 (T): -0.737 0.465 ----- -3.353 ----- 0.003 RESID 385 (D): 0.138 ----- ----- ----- ----- 0.428 RESID 387 (H): 2.851 ----- ----- ----- ----- 0.546 RESID 388 (K): -1.324 0.095 ----- -1.980 ----- 0.661 RESID 389 (Y): 6.863 ----- ----- ----- ----- 0.063 RESID 391 (I): -1.358 ----- ----- ----- ----- 0.055 RESID 392 (G): -0.149 ----- ----- -3.179 ----- -0.572 RESID 393 (S): -2.614 ----- ----- ----- ----- -0.330 RESID 394 (G): -0.148 ----- ----- ----- ----- 0.420 RESID 395 (R): -2.564 0.152 ----- -4.508 ----- 0.335 RESID 396 (V): -2.160 -0.033 ----- -2.546 -3.772 -0.155 RESID 397 (T): 3.766 0.079 ----- -1.221 -3.879 0.135 RESID 398 (F): 4.684 ----- ----- ----- ----- -0.021 RESID 399 (N): 0.944 -0.001 ----- -4.039 -4.327 1.219 RESID 400 (N): -4.375 ----- ----- ----- ----- -0.576 RESID 402 (R): 1.527 -0.430 ----- -1.191 -2.816 -0.521 RESID 403 (S): 4.108 -0.541 ----- -0.891 ----- 0.137 RESID 404 (Y): -4.768 -0.122 ----- -3.129 ----- -1.496 RESID 405 (L): 2.751 -0.044 ----- -2.243 -1.959 0.972 RESID 406 (K): 2.701 -0.255 ----- -1.682 -2.136 0.431 RESID 407 (A): 1.652 -1.797 ----- -3.061 -3.212 -0.450 RESID 408 (V): -1.622 -0.560 ----- -1.472 -3.048 0.160 RESID 409 (S): 2.442 -0.172 ----- 0.222 -3.249 0.427 RESID 410 (A): 2.516 0.309 ----- 0.853 -3.623 0.267 RESID 411 (A): -8.193 -0.252 ----- 3.884 -1.024 -0.055 RESID 412 (F): 1.973 1.229 ----- -3.995 ----- 1.829 RESID 413 (V): -0.458 ----- ----- ----- 0.524 1.050 RESID 414 (E): 2.336 ----- ----- ----- ----- 0.460 RESID 415 (I): 4.349 -0.205 ----- -1.834 -4.392 1.191 RESID 416 (K): 3.690 -0.424 ----- -2.498 -5.570 0.288 RESID 417 (T): -1.281 0.249 ----- -4.701 0.657 -0.725 RESID 418 (T): -1.200 ----- ----- ----- ----- -0.191 RESID 419 (K): -0.242 -0.111 ----- -3.341 -3.137 -0.481 RESID 420 (F): -4.104 -0.206 ----- -3.401 ----- -0.942 RESID 421 (T): -3.189 0.304 ----- -2.638 -2.997 0.780 RESID 422 (K): 3.620 0.321 ----- -2.178 -1.851 0.365 RESID 423 (K): 8.325 0.453 ----- -0.914 -6.273 0.771 RESID 424 (V): 3.463 ----- ----- ----- ----- 0.549 RESID 425 (Q): 0.891 ----- ----- ----- ----- -0.392 RESID 426 (I): 4.133 ----- ----- ----- -2.963 -0.165 RESID 427 (D): -0.274 0.609 ----- -3.340 0.049 0.461 RESID 429 (Y): 6.789 ----- ----- ----- ----- 0.573 DATA CS_STAT_INFO N RMS: 3.948 ppm Count: 183 Average Difference: -1.300 +/- 3.738 ppm DATA CS_STAT_INFO HA RMS: 0.532 ppm Count: 118 Average Difference: 0.173 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.719 ppm Count: 110 Average Difference: 2.267 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 3.486 ppm Count: 87 Average Difference: 3.003 +/- 1.782 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 183 Average Difference: -0.102 +/- 0.738 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 116.111 2.223 RESID 219 (T): HA 5.384 5.384 4.110 1.274 RESID 219 (T): CA 58.269 58.269 62.813 -4.544 RESID 219 (T): CB 68.806 68.806 69.362 -0.556 RESID 219 (T): H 8.421 8.421 7.855 0.566 RESID 220 (W): N 127.382 127.382 123.303 4.079 RESID 220 (W): HA 3.996 3.996 4.907 -0.911 RESID 220 (W): CA 55.000 55.000 56.086 -1.086 RESID 220 (W): H 9.133 9.133 7.965 1.168 RESID 221 (S): N 122.792 122.792 115.588 7.204 RESID 221 (S): HA 5.120 5.120 5.094 0.026 RESID 221 (S): CA 52.900 52.900 57.710 -4.810 RESID 221 (S): CB 61.927 61.927 64.829 -2.902 RESID 221 (S): H 7.618 7.618 8.405 -0.787 RESID 222 (G): N 110.643 110.643 116.380 -5.737 RESID 222 (G): CA 42.152 42.152 46.302 -4.150 RESID 222 (G): H 6.147 6.147 9.422 -3.275 RESID 223 (Q): N 120.048 120.048 117.245 2.803 RESID 223 (Q): HA 4.341 4.341 4.244 0.097 RESID 223 (Q): CA 51.722 51.722 54.798 -3.076 RESID 223 (Q): CB 27.535 27.535 27.422 0.112 RESID 223 (Q): H 8.162 8.162 8.361 -0.199 RESID 224 (L): N 125.262 125.262 121.709 3.553 RESID 224 (L): HA 4.482 4.482 4.343 0.139 RESID 224 (L): CA 50.405 50.405 52.474 -2.069 RESID 224 (L): H 8.665 8.665 7.711 0.954 RESID 226 (P): HA 4.329 4.329 4.384 -0.055 RESID 226 (P): CA 59.760 59.760 62.882 -3.122 RESID 226 (P): CB 29.449 29.449 32.453 -3.004 RESID 227 (R): N 122.698 122.698 121.056 1.642 RESID 227 (R): CB 27.382 27.382 30.971 -3.588 RESID 227 (R): H 8.360 8.360 8.333 0.027 RESID 228 (N): N 121.950 121.950 121.733 0.217 RESID 228 (N): CB 36.648 36.648 40.342 -3.694 RESID 228 (N): H 8.079 8.079 8.926 -0.847 RESID 229 (Y): N 122.445 122.445 121.940 0.505 RESID 229 (Y): H 8.097 8.097 7.827 0.270 RESID 232 (P): HA 4.058 4.058 4.342 -0.284 RESID 232 (P): CA 60.250 60.250 64.081 -3.831 RESID 233 (I): N 121.786 121.786 109.839 11.947 RESID 233 (I): HA 3.912 3.912 4.557 -0.645 RESID 233 (I): CA 57.622 57.622 59.178 -1.556 RESID 233 (I): CB 36.481 36.481 40.154 -3.673 RESID 233 (I): H 7.155 7.155 7.285 -0.130 RESID 234 (Y): N 127.356 127.356 120.771 6.585 RESID 234 (Y): HA 5.236 5.236 4.708 0.528 RESID 234 (Y): CA 55.430 55.430 57.590 -2.160 RESID 234 (Y): H 9.224 9.224 8.326 0.898 RESID 235 (S): N 112.271 112.271 111.746 0.525 RESID 235 (S): H 8.877 8.877 8.846 0.031 RESID 236 (C): N 124.858 124.858 117.329 7.529 RESID 236 (C): HA 4.248 4.248 4.318 -0.070 RESID 236 (C): CA 59.670 59.670 60.251 -0.581 RESID 236 (C): CB 25.062 25.062 28.420 -3.358 RESID 236 (C): H 8.948 8.948 8.201 0.747 RESID 237 (K): N 123.248 123.248 117.621 5.627 RESID 237 (K): HA 4.149 4.149 4.494 -0.345 RESID 237 (K): CA 52.165 52.165 55.655 -3.490 RESID 237 (K): H 8.363 8.363 7.609 0.754 RESID 238 (V): N 124.132 124.132 121.161 2.971 RESID 238 (V): H 9.080 9.080 7.974 1.106 RESID 239 (F): N 126.834 126.834 126.946 -0.112 RESID 239 (F): H 7.575 7.575 8.393 -0.818 RESID 240 (L): N 128.660 128.660 123.666 4.994 RESID 240 (L): HA 5.082 5.082 4.767 0.315 RESID 240 (L): CA 49.530 49.530 53.604 -4.074 RESID 240 (L): CB 41.377 41.377 44.634 -3.257 RESID 240 (L): H 7.990 7.990 7.377 0.613 RESID 241 (G): N 108.701 108.701 108.891 -0.190 RESID 241 (G): CA 42.102 42.102 43.318 -1.216 RESID 241 (G): H 8.998 8.998 8.081 0.917 RESID 242 (G): N 114.200 114.200 107.480 6.720 RESID 242 (G): H 8.149 8.149 8.324 -0.175 RESID 243 (V): N 114.096 114.096 115.586 -1.490 RESID 243 (V): H 7.185 7.185 6.993 0.192 RESID 245 (W): N 122.000 122.000 118.952 3.048 RESID 245 (W): H 7.841 7.841 9.323 -1.482 RESID 246 (D): N 115.729 115.729 118.572 -2.843 RESID 246 (D): H 8.175 8.175 7.862 0.313 RESID 247 (I): N 123.227 123.227 122.444 0.783 RESID 247 (I): HA 4.173 4.173 4.460 -0.287 RESID 247 (I): CA 56.390 56.390 60.719 -4.329 RESID 247 (I): H 7.183 7.183 8.089 -0.906 RESID 248 (T): N 111.824 111.824 117.977 -6.153 RESID 248 (T): H 7.081 7.081 8.651 -1.570 RESID 249 (E): N 122.568 122.568 116.622 5.946 RESID 249 (E): H 9.388 9.388 8.071 1.317 RESID 250 (A): N 120.003 120.003 123.695 -3.692 RESID 250 (A): HA 4.114 4.114 4.220 -0.106 RESID 250 (A): CA 52.160 52.160 54.798 -2.638 RESID 250 (A): CB 15.232 15.232 18.176 -2.944 RESID 250 (A): H 8.553 8.553 8.367 0.186 RESID 251 (G): N 106.716 106.716 106.518 0.198 RESID 251 (G): H 7.876 7.876 8.612 -0.736 RESID 252 (L): N 124.802 124.802 118.158 6.644 RESID 252 (L): HA 4.080 4.080 4.818 -0.738 RESID 252 (L): CA 56.032 56.032 56.785 -0.753 RESID 252 (L): CB 39.480 39.480 41.745 -2.265 RESID 252 (L): H 8.174 8.174 7.307 0.867 RESID 253 (V): N 121.300 121.300 119.449 1.851 RESID 253 (V): HA 3.522 3.522 3.857 -0.335 RESID 253 (V): CA 64.731 64.731 64.844 -0.113 RESID 253 (V): CB 28.747 28.747 32.349 -3.602 RESID 253 (V): H 8.880 8.880 8.149 0.731 RESID 254 (N): N 116.340 116.340 116.626 -0.286 RESID 254 (N): HA 4.308 4.308 4.790 -0.482 RESID 254 (N): CA 53.290 53.290 55.270 -1.980 RESID 254 (N): CB 35.320 35.320 38.755 -3.435 RESID 254 (N): H 8.499 8.499 7.764 0.735 RESID 255 (T): N 115.397 115.397 114.229 1.168 RESID 255 (T): HA 3.875 3.875 4.283 -0.408 RESID 255 (T): CA 63.700 63.700 63.136 0.564 RESID 255 (T): CB 66.312 66.312 68.259 -1.947 RESID 255 (T): H 7.574 7.574 7.750 -0.176 RESID 256 (F): N 115.046 115.046 119.908 -4.862 RESID 256 (F): HA 3.912 3.912 4.735 -0.823 RESID 256 (F): CA 57.800 57.800 56.557 1.242 RESID 256 (F): CB 37.757 37.757 39.108 -1.351 RESID 256 (F): H 7.699 7.699 7.556 0.143 RESID 257 (R): N 121.296 121.296 123.311 -2.015 RESID 257 (R): H 8.681 8.681 7.550 1.131 RESID 258 (V): N 116.546 116.546 124.481 -7.935 RESID 258 (V): HA 3.845 3.845 3.985 -0.140 RESID 258 (V): CA 60.390 60.390 61.209 -0.819 RESID 258 (V): CB 27.726 27.726 34.702 -6.976 RESID 258 (V): H 6.883 6.883 8.039 -1.156 RESID 259 (F): N 119.602 119.602 122.429 -2.827 RESID 259 (F): H 7.684 7.684 8.440 -0.756 RESID 260 (G): N 110.406 110.406 107.524 2.882 RESID 260 (G): H 7.697 7.697 7.854 -0.157 RESID 261 (S): N 113.212 113.212 115.919 -2.707 RESID 261 (S): HA 4.345 4.345 4.240 0.105 RESID 261 (S): CA 57.250 57.250 59.427 -2.177 RESID 261 (S): CB 60.450 60.450 63.563 -3.113 RESID 261 (S): H 8.055 8.055 8.748 -0.693 RESID 262 (L): N 123.927 123.927 123.413 0.514 RESID 262 (L): H 8.198 8.198 7.859 0.339 RESID 263 (S): N 114.000 114.000 121.061 -7.061 RESID 263 (S): CB 63.076 63.076 67.293 -4.217 RESID 263 (S): H 8.140 8.140 8.495 -0.355 RESID 264 (V): N 120.126 120.126 122.853 -2.727 RESID 264 (V): CB 31.628 31.628 32.782 -1.153 RESID 264 (V): H 8.553 8.553 8.641 -0.088 RESID 265 (E): N 123.514 123.514 125.365 -1.851 RESID 265 (E): HA 4.422 4.422 4.437 -0.015 RESID 265 (E): CA 51.700 51.700 54.803 -3.103 RESID 265 (E): CB 31.202 31.202 33.447 -2.245 RESID 265 (E): H 8.861 8.861 8.355 0.506 RESID 268 (G): N 112.592 112.592 110.646 1.946 RESID 268 (G): H 8.896 8.896 8.499 0.397 RESID 269 (K): N 126.481 126.481 119.541 6.940 RESID 269 (K): H 7.894 7.894 7.725 0.169 RESID 270 (D): N 115.400 115.400 119.766 -4.366 RESID 270 (D): H 8.089 8.089 7.822 0.267 RESID 271 (G): N 109.648 109.648 111.779 -2.131 RESID 271 (G): H 7.611 7.611 8.563 -0.952 RESID 273 (H): N 116.400 116.400 118.187 -1.787 RESID 273 (H): H 8.380 8.380 7.708 0.672 RESID 275 (R): N 119.450 119.450 118.350 1.100 RESID 275 (R): H 8.495 8.495 8.247 0.248 RESID 276 (C): N 117.181 117.181 118.596 -1.415 RESID 276 (C): H 7.753 7.753 8.168 -0.415 RESID 281 (Y): N 116.558 116.558 118.091 -1.533 RESID 281 (Y): HA 5.293 5.293 5.242 0.051 RESID 281 (Y): CA 52.922 52.922 55.711 -2.789 RESID 281 (Y): H 7.075 7.075 7.255 -0.180 RESID 282 (V): N 111.700 111.700 116.275 -4.575 RESID 282 (V): CB 33.442 33.442 34.430 -0.988 RESID 282 (V): H 7.955 7.955 8.239 -0.284 RESID 283 (Y): N 116.199 116.199 119.160 -2.961 RESID 283 (Y): H 8.912 8.912 7.952 0.960 RESID 284 (L): N 120.900 120.900 119.650 1.250 RESID 284 (L): HA 4.508 4.508 4.916 -0.408 RESID 284 (L): CA 49.870 49.870 54.355 -4.485 RESID 284 (L): H 8.668 8.668 8.234 0.434 RESID 285 (V): N 122.632 122.632 120.521 2.111 RESID 285 (V): HA 4.139 4.139 4.537 -0.398 RESID 285 (V): CA 58.218 58.218 60.225 -2.007 RESID 285 (V): CB 28.092 28.092 36.278 -8.186 RESID 285 (V): H 8.575 8.575 7.990 0.585 RESID 286 (F): N 128.106 128.106 116.759 11.347 RESID 286 (F): HA 4.171 4.171 4.218 -0.047 RESID 286 (F): CA 56.000 56.000 58.868 -2.868 RESID 286 (F): H 8.610 8.610 8.376 0.234 RESID 287 (E): N 119.800 119.800 120.157 -0.357 RESID 287 (E): HA 4.090 4.090 4.178 -0.088 RESID 287 (E): CA 56.142 56.142 57.114 -0.972 RESID 287 (E): H 7.854 7.854 8.801 -0.947 RESID 288 (L): N 116.900 116.900 121.932 -5.032 RESID 288 (L): HA 4.818 4.818 4.378 0.440 RESID 288 (L): CA 50.210 50.210 54.617 -4.407 RESID 288 (L): CB 42.609 42.609 40.149 2.460 RESID 288 (L): H 8.291 8.291 8.418 -0.127 RESID 289 (E): N 126.644 126.644 121.449 5.195 RESID 289 (E): H 8.656 8.656 7.702 0.954 RESID 290 (K): N 117.548 117.548 115.469 2.079 RESID 290 (K): HA 3.893 3.893 4.228 -0.335 RESID 290 (K): CA 56.357 56.357 58.678 -2.321 RESID 290 (K): CB 28.819 28.819 31.972 -3.153 RESID 290 (K): H 8.275 8.275 8.414 -0.139 RESID 291 (S): N 116.897 116.897 115.807 1.090 RESID 291 (S): HA 4.131 4.131 4.337 -0.206 RESID 291 (S): CA 58.695 58.695 60.326 -1.631 RESID 291 (S): CB 59.914 59.914 63.371 -3.457 RESID 291 (S): H 7.528 7.528 7.761 -0.233 RESID 292 (V): N 121.084 121.084 122.433 -1.349 RESID 292 (V): HA 2.700 2.700 3.835 -1.135 RESID 292 (V): CA 63.529 63.529 66.502 -2.973 RESID 292 (V): CB 28.669 28.669 31.596 -2.927 RESID 292 (V): H 7.042 7.042 8.780 -1.738 RESID 293 (R): N 116.900 116.900 117.631 -0.731 RESID 293 (R): HA 3.499 3.499 4.002 -0.503 RESID 293 (R): CA 56.970 56.970 59.308 -2.338 RESID 293 (R): H 6.876 6.876 7.692 -0.816 RESID 294 (S): N 116.148 116.148 115.276 0.872 RESID 294 (S): HA 4.063 4.063 4.270 -0.207 RESID 294 (S): CA 59.337 59.337 61.045 -1.708 RESID 294 (S): CB 59.642 59.642 63.144 -3.502 RESID 294 (S): H 7.923 7.923 7.664 0.259 RESID 295 (L): N 125.448 125.448 119.419 6.029 RESID 295 (L): HA 2.742 2.742 4.292 -1.550 RESID 295 (L): CA 54.698 54.698 57.252 -2.554 RESID 295 (L): H 7.576 7.576 7.569 0.007 RESID 296 (L): N 118.225 118.225 120.171 -1.946 RESID 296 (L): HA 3.675 3.675 4.002 -0.327 RESID 296 (L): CA 55.348 55.348 58.019 -2.671 RESID 296 (L): CB 37.108 37.108 41.545 -4.437 RESID 296 (L): H 7.953 7.953 8.097 -0.144 RESID 297 (Q): N 117.315 117.315 116.565 0.750 RESID 297 (Q): HA 4.134 4.134 4.612 -0.478 RESID 297 (Q): CA 55.191 55.191 56.813 -1.622 RESID 297 (Q): CB 25.770 25.770 29.376 -3.606 RESID 297 (Q): H 7.536 7.536 7.710 -0.174 RESID 298 (A): N 121.536 121.536 122.730 -1.194 RESID 298 (A): CB 17.410 17.410 19.437 -2.027 RESID 298 (A): H 7.551 7.551 7.826 -0.275 RESID 299 (C): N 117.653 117.653 117.562 0.091 RESID 299 (C): HA 4.925 4.925 4.786 0.139 RESID 299 (C): CA 58.130 58.130 57.565 0.565 RESID 299 (C): H 7.363 7.363 7.662 -0.299 RESID 300 (S): N 117.954 117.954 114.991 2.963 RESID 300 (S): CB 61.684 61.684 64.149 -2.465 RESID 300 (S): H 9.465 9.465 8.623 0.842 RESID 301 (H): N 121.011 121.011 118.378 2.633 RESID 301 (H): HA 5.190 5.190 5.256 -0.066 RESID 301 (H): CA 51.525 51.525 55.357 -3.832 RESID 301 (H): CB 28.152 28.152 33.973 -5.821 RESID 301 (H): H 8.473 8.473 8.613 -0.140 RESID 302 (D): N 125.100 125.100 120.736 4.364 RESID 302 (D): HA 4.946 4.946 5.112 -0.166 RESID 302 (D): CA 48.400 48.400 51.294 -2.893 RESID 302 (D): H 8.563 8.563 8.536 0.027 RESID 303 (P): HA 4.367 4.367 4.421 -0.054 RESID 303 (P): CA 60.848 60.848 64.095 -3.247 RESID 303 (P): CB 29.155 29.155 32.060 -2.905 RESID 304 (L): N 120.422 120.422 113.682 6.740 RESID 304 (L): HA 4.338 4.338 4.960 -0.622 RESID 304 (L): CA 51.870 51.870 53.466 -1.596 RESID 304 (L): CB 38.919 38.919 43.321 -4.402 RESID 304 (L): H 8.175 8.175 8.090 0.085 RESID 305 (S): N 117.246 117.246 113.318 3.928 RESID 305 (S): HA 4.715 4.715 5.078 -0.363 RESID 305 (S): CA 53.348 53.348 54.926 -1.578 RESID 305 (S): CB 60.952 60.952 65.786 -4.834 RESID 305 (S): H 7.623 7.623 8.399 -0.776 RESID 306 (P): HA 4.383 4.383 4.392 -0.009 RESID 306 (P): CA 61.600 61.600 65.033 -3.433 RESID 307 (D): N 117.600 117.600 115.917 1.683 RESID 307 (D): CB 38.085 38.085 41.413 -3.328 RESID 307 (D): H 8.037 8.037 7.640 0.397 RESID 308 (G): N 108.884 108.884 107.985 0.899 RESID 308 (G): CA 43.457 43.457 45.705 -2.248 RESID 308 (G): H 8.048 8.048 8.241 -0.193 RESID 309 (L): N 121.171 121.171 114.124 7.047 RESID 309 (L): HA 4.274 4.274 4.931 -0.657 RESID 309 (L): CA 52.332 52.332 52.441 -0.108 RESID 309 (L): CB 39.307 39.307 44.931 -5.624 RESID 309 (L): H 7.784 7.784 7.178 0.606 RESID 310 (S): N 116.539 116.539 115.249 1.290 RESID 310 (S): CB 61.110 61.110 64.220 -3.110 RESID 310 (S): H 8.113 8.113 8.372 -0.259 RESID 311 (E): N 122.500 122.500 121.897 0.603 RESID 311 (E): CB 29.670 29.670 33.933 -4.263 RESID 311 (E): H 8.009 8.009 8.569 -0.560 RESID 312 (Y): N 123.100 123.100 116.481 6.619 RESID 312 (Y): CB 37.665 37.665 41.110 -3.445 RESID 312 (Y): H 8.748 8.748 8.084 0.664 RESID 313 (Y): N 119.730 119.730 117.571 2.159 RESID 313 (Y): HA 5.123 5.123 5.732 -0.609 RESID 313 (Y): CA 54.449 54.449 56.564 -2.115 RESID 313 (Y): H 8.811 8.811 8.765 0.046 RESID 314 (F): N 126.002 126.002 120.198 5.804 RESID 314 (F): HA 5.620 5.620 4.987 0.633 RESID 314 (F): CA 54.201 54.201 56.255 -2.054 RESID 314 (F): H 9.727 9.727 8.630 1.097 RESID 315 (K): N 127.309 127.309 118.431 8.878 RESID 315 (K): HA 4.969 4.969 4.364 0.605 RESID 315 (K): CA 54.109 54.109 54.936 -0.827 RESID 315 (K): CB 30.222 30.222 35.465 -5.243 RESID 315 (K): H 7.469 7.469 6.728 0.741 RESID 316 (M): N 121.800 121.800 118.376 3.424 RESID 316 (M): CB 33.995 33.995 35.895 -1.899 RESID 316 (M): H 8.817 8.817 8.622 0.195 RESID 317 (S): N 115.618 115.618 115.901 -0.283 RESID 317 (S): CB 63.152 63.152 63.354 -0.202 RESID 317 (S): H 8.276 8.276 8.331 -0.055 RESID 318 (S): N 119.200 119.200 118.003 1.197 RESID 318 (S): H 8.840 8.840 8.156 0.684 RESID 320 (R): N 116.202 116.202 120.821 -4.619 RESID 320 (R): H 8.697 8.697 8.586 0.111 RESID 321 (M): N 119.706 119.706 115.612 4.094 RESID 321 (M): H 7.721 7.721 7.737 -0.016 RESID 322 (R): N 123.600 123.600 121.736 1.864 RESID 322 (R): H 8.328 8.328 7.458 0.870 RESID 323 (C): N 119.548 119.548 116.810 2.738 RESID 323 (C): CB 24.335 24.335 28.190 -3.855 RESID 323 (C): H 8.367 8.367 8.599 -0.232 RESID 324 (K): N 126.978 126.978 121.931 5.047 RESID 324 (K): H 8.793 8.793 8.143 0.650 RESID 325 (E): N 127.285 127.285 121.591 5.694 RESID 325 (E): CB 27.389 27.389 32.100 -4.711 RESID 325 (E): H 8.719 8.719 8.334 0.385 RESID 326 (V): N 125.033 125.033 121.464 3.569 RESID 326 (V): CB 30.757 30.757 32.620 -1.863 RESID 326 (V): H 9.116 9.116 8.935 0.181 RESID 327 (Q): N 127.269 127.269 126.125 1.144 RESID 327 (Q): H 9.029 9.029 8.543 0.486 RESID 328 (V): N 129.617 129.617 128.441 1.176 RESID 328 (V): H 8.508 8.508 8.660 -0.152 RESID 329 (I): N 128.097 128.097 126.397 1.700 RESID 329 (I): H 9.663 9.663 8.342 1.321 RESID 331 (W): N 123.064 123.064 121.001 2.063 RESID 331 (W): HA 5.046 5.046 4.864 0.182 RESID 331 (W): CA 53.750 53.750 56.519 -2.769 RESID 331 (W): H 10.482 10.482 8.213 2.269 RESID 332 (V): N 129.373 129.373 121.378 7.995 RESID 332 (V): CB 29.625 29.625 34.845 -5.220 RESID 332 (V): H 8.063 8.063 7.234 0.829 RESID 333 (L): N 125.700 125.700 126.069 -0.369 RESID 333 (L): HA 4.261 4.261 3.937 0.324 RESID 333 (L): CA 55.470 55.470 54.623 0.847 RESID 333 (L): CB 37.775 37.775 41.305 -3.530 RESID 333 (L): H 8.566 8.566 8.210 0.356 RESID 334 (A): N 120.005 120.005 126.302 -6.297 RESID 334 (A): HA 4.200 4.200 4.291 -0.091 RESID 334 (A): CA 51.110 51.110 51.541 -0.431 RESID 334 (A): CB 16.167 16.167 20.074 -3.907 RESID 334 (A): H 7.826 7.826 7.986 -0.160 RESID 335 (D): N 117.195 117.195 118.832 -1.637 RESID 335 (D): HA 4.846 4.846 4.414 0.432 RESID 335 (D): CA 52.488 52.488 54.629 -2.141 RESID 335 (D): H 7.861 7.861 8.144 -0.283 RESID 336 (S): N 113.040 113.040 118.846 -5.806 RESID 336 (S): H 7.853 7.853 8.682 -0.829 RESID 337 (N): N 118.343 118.343 118.581 -0.238 RESID 337 (N): HA 5.330 5.330 5.102 0.228 RESID 337 (N): CA 50.805 50.805 52.842 -2.037 RESID 337 (N): CB 41.407 41.407 41.777 -0.370 RESID 337 (N): H 7.525 7.525 7.852 -0.327 RESID 338 (F): N 122.448 122.448 124.762 -2.314 RESID 338 (F): H 8.724 8.724 8.799 -0.075 RESID 339 (V): N 126.881 126.881 119.016 7.865 RESID 339 (V): HA 4.195 4.195 4.008 0.187 RESID 339 (V): CA 57.661 57.661 61.306 -3.645 RESID 339 (V): CB 30.345 30.345 34.859 -4.514 RESID 339 (V): H 7.794 7.794 6.977 0.817 RESID 340 (R): N 126.400 126.400 122.657 3.743 RESID 340 (R): HA 3.899 3.899 4.240 -0.341 RESID 340 (R): CA 54.569 54.569 55.556 -0.987 RESID 340 (R): CB 28.289 28.289 30.261 -1.972 RESID 340 (R): H 7.833 7.833 8.489 -0.656 RESID 341 (S): N 112.478 112.478 115.607 -3.129 RESID 341 (S): HA 4.907 4.907 4.588 0.319 RESID 341 (S): CA 52.023 52.023 55.663 -3.640 RESID 341 (S): CB 61.610 61.610 63.945 -2.335 RESID 341 (S): H 7.537 7.537 7.568 -0.031 RESID 345 (R): N 122.576 122.576 122.302 0.274 RESID 345 (R): H 8.180 8.180 8.535 -0.355 RESID 346 (L): N 126.176 126.176 124.354 1.822 RESID 346 (L): H 8.411 8.411 8.307 0.104 RESID 347 (D): N 124.937 124.937 124.689 0.248 RESID 347 (D): CB 39.757 39.757 43.152 -3.395 RESID 347 (D): H 7.634 7.634 8.165 -0.531 RESID 348 (P): HA 4.120 4.120 4.556 -0.436 RESID 348 (P): CA 62.360 62.360 63.800 -1.440 RESID 349 (S): N 113.720 113.720 113.545 0.175 RESID 349 (S): H 8.389 8.389 8.221 0.168 RESID 350 (R): N 120.114 120.114 118.135 1.979 RESID 350 (R): HA 3.772 3.772 4.414 -0.642 RESID 350 (R): CA 51.939 51.939 55.547 -3.608 RESID 350 (R): H 7.306 7.306 7.566 -0.260 RESID 351 (T): N 118.442 118.442 115.444 2.998 RESID 351 (T): HA 5.619 5.619 5.362 0.257 RESID 351 (T): CA 58.642 58.642 61.440 -2.798 RESID 351 (T): CB 67.600 67.600 70.671 -3.071 RESID 351 (T): H 7.276 7.276 7.624 -0.348 RESID 352 (V): N 118.248 118.248 122.774 -4.526 RESID 352 (V): HA 5.175 5.175 4.470 0.705 RESID 352 (V): CA 55.892 55.892 61.455 -5.563 RESID 352 (V): H 9.495 9.495 8.616 0.879 RESID 353 (F): N 124.616 124.616 123.969 0.647 RESID 353 (F): H 9.381 9.381 8.296 1.085 RESID 354 (V): HA 5.104 5.104 5.237 -0.133 RESID 354 (V): CA 56.543 56.543 59.389 -2.846 RESID 355 (G): N 112.710 112.710 110.877 1.833 RESID 355 (G): CA 40.406 40.406 44.733 -4.327 RESID 355 (G): H 9.012 9.012 8.641 0.371 RESID 356 (A): N 119.300 119.300 125.074 -5.774 RESID 356 (A): HA 3.959 3.959 4.808 -0.849 RESID 356 (A): CA 49.400 49.400 51.429 -2.029 RESID 356 (A): CB 14.300 14.300 22.112 -7.812 RESID 356 (A): H 7.998 7.998 7.945 0.053 RESID 357 (L): N 114.800 114.800 118.759 -3.959 RESID 357 (L): H 7.962 7.962 8.752 -0.790 RESID 359 (G): N 114.952 114.952 106.862 8.090 RESID 359 (G): H 7.556 7.556 7.950 -0.394 RESID 360 (M): N 119.359 119.359 118.494 0.865 RESID 360 (M): HA 4.337 4.337 4.616 -0.279 RESID 360 (M): CA 53.752 53.752 54.466 -0.714 RESID 360 (M): CB 30.409 30.409 31.905 -1.496 RESID 360 (M): H 9.692 9.692 8.482 1.210 RESID 361 (L): N 119.186 119.186 121.553 -2.367 RESID 361 (L): CB 39.539 39.539 42.036 -2.497 RESID 361 (L): H 7.633 7.633 7.617 0.016 RESID 362 (N): N 117.597 117.597 117.321 0.276 RESID 362 (N): H 7.218 7.218 8.207 -0.989 RESID 363 (A): N 122.151 122.151 123.488 -1.337 RESID 363 (A): CB 14.887 14.887 18.902 -4.015 RESID 363 (A): H 8.429 8.429 8.842 -0.413 RESID 364 (E): N 119.550 119.550 118.216 1.334 RESID 364 (E): HA 2.838 2.838 4.145 -1.307 RESID 364 (E): CA 56.330 56.330 58.805 -2.475 RESID 364 (E): H 8.265 8.265 8.449 -0.184 RESID 365 (A): N 121.100 121.100 122.514 -1.414 RESID 365 (A): HA 3.615 3.615 4.260 -0.645 RESID 365 (A): CA 52.070 52.070 54.671 -2.601 RESID 365 (A): CB 16.505 16.505 18.607 -2.102 RESID 365 (A): H 7.903 7.903 7.642 0.261 RESID 366 (L): N 118.209 118.209 119.591 -1.382 RESID 366 (L): HA 3.612 3.612 4.123 -0.511 RESID 366 (L): CA 54.908 54.908 57.113 -2.205 RESID 366 (L): H 7.925 7.925 7.560 0.365 RESID 367 (A): N 117.850 117.850 120.789 -2.939 RESID 367 (A): HA 3.609 3.609 3.979 -0.370 RESID 367 (A): CA 52.150 52.150 54.871 -2.721 RESID 367 (A): CB 15.657 15.657 18.053 -2.396 RESID 367 (A): H 8.063 8.063 8.198 -0.135 RESID 368 (A): N 121.249 121.249 121.114 0.135 RESID 368 (A): HA 3.794 3.794 4.189 -0.395 RESID 368 (A): CA 52.158 52.158 54.610 -2.452 RESID 368 (A): CB 14.928 14.928 18.653 -3.725 RESID 368 (A): H 7.859 7.859 7.511 0.348 RESID 369 (I): N 119.144 119.144 115.231 3.913 RESID 369 (I): HA 2.418 2.418 4.159 -1.741 RESID 369 (I): CA 61.692 61.692 64.641 -2.949 RESID 369 (I): CB 35.390 35.390 37.963 -2.573 RESID 369 (I): H 7.882 7.882 7.664 0.218 RESID 370 (L): N 116.000 116.000 120.628 -4.628 RESID 370 (L): HA 4.026 4.026 4.293 -0.267 RESID 370 (L): CA 56.252 56.252 57.722 -1.470 RESID 370 (L): H 7.531 7.531 7.898 -0.367 RESID 371 (N): N 121.900 121.900 117.402 4.498 RESID 371 (N): HA 4.272 4.272 4.526 -0.254 RESID 371 (N): CA 54.920 54.920 56.091 -1.171 RESID 371 (N): H 8.794 8.794 7.798 0.996 RESID 372 (D): N 122.226 122.226 119.492 2.734 RESID 372 (D): HA 4.380 4.380 4.603 -0.223 RESID 372 (D): CA 54.500 54.500 55.471 -0.971 RESID 372 (D): H 8.433 8.433 7.649 0.784 RESID 373 (L): N 116.136 116.136 118.132 -1.996 RESID 373 (L): HA 3.952 3.952 4.179 -0.227 RESID 373 (L): CA 54.000 54.000 56.028 -2.028 RESID 373 (L): CB 39.214 39.214 42.971 -3.757 RESID 373 (L): H 7.160 7.160 7.590 -0.430 RESID 374 (F): N 115.300 115.300 114.577 0.723 RESID 374 (F): HA 4.925 4.925 4.642 0.283 RESID 374 (F): CA 54.500 54.500 58.693 -4.193 RESID 374 (F): H 8.226 8.226 8.227 -0.001 RESID 375 (G): N 111.513 111.513 108.634 2.879 RESID 375 (G): CA 41.450 41.450 44.914 -3.464 RESID 375 (G): H 8.214 8.214 8.195 0.019 RESID 376 (G): N 99.931 99.931 104.562 -4.631 RESID 376 (G): CA 44.427 44.427 45.955 -1.528 RESID 376 (G): H 7.809 7.809 8.551 -0.742 RESID 377 (V): N 120.948 120.948 119.037 1.911 RESID 377 (V): HA 3.697 3.697 3.745 -0.048 RESID 377 (V): CA 62.352 62.352 62.681 -0.329 RESID 377 (V): CB 28.975 28.975 32.389 -3.414 RESID 377 (V): H 8.179 8.179 7.478 0.701 RESID 378 (V): N 120.500 120.500 115.213 5.287 RESID 378 (V): H 8.721 8.721 8.612 0.109 RESID 379 (Y): N 123.515 123.515 119.794 3.721 RESID 379 (Y): HA 5.329 5.329 4.657 0.672 RESID 379 (Y): CA 54.013 54.013 57.761 -3.748 RESID 379 (Y): H 7.413 7.413 7.550 -0.137 RESID 380 (A): N 129.080 129.080 125.004 4.076 RESID 380 (A): HA 4.854 4.854 4.991 -0.137 RESID 380 (A): CA 47.930 47.930 50.517 -2.587 RESID 380 (A): CB 21.496 21.496 22.392 -0.896 RESID 380 (A): H 8.189 8.189 7.395 0.794 RESID 381 (G): N 108.093 108.093 105.001 3.092 RESID 381 (G): CA 41.262 41.262 45.021 -3.759 RESID 381 (G): H 8.743 8.743 7.738 1.005 RESID 382 (I): N 123.100 123.100 121.046 2.054 RESID 382 (I): H 8.726 8.726 7.959 0.767 RESID 383 (D): N 129.873 129.873 128.219 1.654 RESID 383 (D): H 8.971 8.971 8.497 0.474 RESID 384 (T): N 110.846 110.846 112.728 -1.882 RESID 384 (T): HA 5.063 5.063 4.557 0.506 RESID 384 (T): CA 56.470 56.470 60.262 -3.792 RESID 384 (T): H 8.108 8.108 8.115 -0.007 RESID 385 (D): N 122.048 122.048 119.165 2.883 RESID 385 (D): H 8.836 8.836 8.153 0.683 RESID 387 (H): N 120.392 120.392 115.662 4.730 RESID 387 (H): H 8.312 8.312 8.659 -0.347 RESID 388 (K): N 120.498 120.498 117.977 2.521 RESID 388 (K): HA 3.817 3.817 4.076 -0.259 RESID 388 (K): CA 54.250 54.250 54.645 -0.395 RESID 388 (K): H 8.883 8.883 8.144 0.739 RESID 389 (Y): N 122.538 122.538 115.787 6.751 RESID 389 (Y): H 8.160 8.160 7.285 0.875 RESID 391 (I): N 113.417 113.417 115.114 -1.697 RESID 391 (I): H 7.618 7.618 7.260 0.358 RESID 392 (G): N 111.945 111.945 112.671 -0.726 RESID 392 (G): CA 42.598 42.598 45.875 -3.277 RESID 392 (G): H 7.930 7.930 8.162 -0.232 RESID 393 (S): N 113.089 113.089 116.066 -2.977 RESID 393 (S): H 7.196 7.196 7.700 -0.504 RESID 394 (G): N 108.600 108.600 107.372 1.228 RESID 394 (G): H 8.746 8.746 8.101 0.645 RESID 395 (R): N 120.260 120.260 119.997 0.263 RESID 395 (R): HA 5.564 5.564 5.468 0.096 RESID 395 (R): CA 51.600 51.600 55.360 -3.760 RESID 395 (R): H 9.139 9.139 8.612 0.527 RESID 396 (V): N 120.090 120.090 119.397 0.693 RESID 396 (V): HA 4.788 4.788 4.801 -0.013 RESID 396 (V): CA 58.000 58.000 60.508 -2.508 RESID 396 (V): CB 32.857 32.857 36.382 -3.525 RESID 396 (V): H 8.423 8.423 8.275 0.148 RESID 397 (T): N 124.606 124.606 121.428 3.178 RESID 397 (T): HA 4.985 4.985 5.429 -0.444 RESID 397 (T): CA 60.002 60.002 61.402 -1.400 RESID 397 (T): CB 67.882 67.882 71.642 -3.760 RESID 397 (T): H 8.805 8.805 8.700 0.105 RESID 398 (F): N 126.100 126.100 122.071 4.029 RESID 398 (F): H 8.785 8.785 8.633 0.152 RESID 399 (N): N 117.163 117.163 117.100 0.063 RESID 399 (N): HA 4.774 4.774 4.801 -0.027 RESID 399 (N): CA 49.092 49.092 52.825 -3.733 RESID 399 (N): CB 35.667 35.667 40.025 -4.358 RESID 399 (N): H 9.829 9.829 8.739 1.090 RESID 400 (N): N 112.800 112.800 117.404 -4.604 RESID 400 (N): H 7.463 7.463 7.968 -0.505 RESID 402 (R): N 121.748 121.748 121.354 0.394 RESID 402 (R): HA 3.973 3.973 4.097 -0.124 RESID 402 (R): CA 57.435 57.435 58.456 -1.021 RESID 402 (R): CB 26.349 26.349 29.721 -3.373 RESID 402 (R): H 8.229 8.229 8.028 0.201 RESID 403 (S): N 118.948 118.948 115.106 3.842 RESID 403 (S): HA 3.851 3.851 4.210 -0.359 RESID 403 (S): CA 60.250 60.250 60.833 -0.583 RESID 403 (S): H 8.802 8.802 8.061 0.741 RESID 404 (Y): N 119.114 119.114 123.808 -4.694 RESID 404 (Y): HA 3.098 3.098 2.945 0.153 RESID 404 (Y): CA 57.900 57.900 61.374 -3.474 RESID 404 (Y): H 6.273 6.273 7.618 -1.345 RESID 405 (L): N 118.922 118.922 116.623 2.299 RESID 405 (L): HA 3.601 3.601 3.945 -0.344 RESID 405 (L): CA 54.392 54.392 56.769 -2.377 RESID 405 (L): CB 38.557 38.557 40.872 -2.315 RESID 405 (L): H 8.370 8.370 7.614 0.756 RESID 406 (K): N 121.677 121.677 120.340 1.337 RESID 406 (K): HA 3.770 3.770 3.911 -0.141 RESID 406 (K): CA 56.578 56.578 58.322 -1.744 RESID 406 (K): CB 29.777 29.777 31.939 -2.162 RESID 406 (K): H 8.067 8.067 7.471 0.596 RESID 407 (A): N 124.032 124.032 119.846 4.186 RESID 407 (A): HA 2.489 2.489 2.327 0.162 RESID 407 (A): CA 51.700 51.700 53.925 -2.225 RESID 407 (A): CB 15.627 15.627 18.141 -2.514 RESID 407 (A): H 7.057 7.057 6.984 0.073 RESID 408 (V): N 114.114 114.114 112.143 1.971 RESID 408 (V): HA 3.221 3.221 3.674 -0.453 RESID 408 (V): CA 62.780 62.780 65.084 -2.304 RESID 408 (V): CB 28.727 28.727 31.377 -2.650 RESID 408 (V): H 7.564 7.564 7.108 0.456 RESID 409 (S): N 114.964 114.964 113.852 1.112 RESID 409 (S): HA 4.128 4.128 4.539 -0.411 RESID 409 (S): CA 58.000 58.000 57.860 0.140 RESID 409 (S): CB 60.300 60.300 63.242 -2.942 RESID 409 (S): H 7.828 7.828 7.363 0.465 RESID 410 (A): N 124.700 124.700 122.478 2.222 RESID 410 (A): HA 4.186 4.186 4.519 -0.333 RESID 410 (A): CA 52.140 52.140 51.984 0.155 RESID 410 (A): CB 16.259 16.259 19.738 -3.479 RESID 410 (A): H 7.578 7.578 7.352 0.226 RESID 411 (A): N 114.795 114.795 122.770 -7.975 RESID 411 (A): HA 3.994 3.994 4.318 -0.324 RESID 411 (A): CA 54.810 54.810 53.251 1.559 RESID 411 (A): CB 16.048 16.048 18.403 -2.355 RESID 411 (A): H 7.303 7.303 7.415 -0.112 RESID 412 (F): N 119.797 119.797 114.453 5.344 RESID 412 (F): HA 5.575 5.575 4.554 1.021 RESID 412 (F): CA 53.941 53.941 56.543 -2.602 RESID 412 (F): H 9.102 9.102 7.501 1.601 RESID 413 (V): N 118.100 118.100 121.104 -3.004 RESID 413 (V): CB 33.457 33.457 33.392 0.065 RESID 413 (V): H 8.431 8.431 7.055 1.376 RESID 414 (E): N 128.544 128.544 124.907 3.637 RESID 414 (E): H 9.074 9.074 8.383 0.691 RESID 415 (I): N 130.110 130.110 125.515 4.595 RESID 415 (I): HA 4.744 4.744 3.985 0.759 RESID 415 (I): CA 58.590 58.590 59.980 -1.390 RESID 415 (I): CB 36.879 36.879 41.376 -4.497 RESID 415 (I): H 9.157 9.157 7.746 1.411 RESID 416 (K): N 128.903 128.903 125.723 3.180 RESID 416 (K): HA 4.899 4.899 5.592 -0.693 RESID 416 (K): CA 52.900 52.900 55.184 -2.284 RESID 416 (K): CB 31.429 31.429 37.254 -5.825 RESID 416 (K): H 9.188 9.188 8.193 0.995 RESID 417 (T): N 114.892 114.892 115.681 -0.789 RESID 417 (T): HA 4.975 4.975 4.823 0.152 RESID 417 (T): CA 56.351 56.351 61.847 -5.496 RESID 417 (T): CB 69.511 69.511 70.314 -0.803 RESID 417 (T): H 8.111 8.111 9.067 -0.956 RESID 418 (T): N 112.648 112.648 121.131 -8.483 RESID 418 (T): H 8.425 8.425 9.098 -0.673 RESID 419 (K): N 117.514 117.514 115.322 2.192 RESID 419 (K): HA 4.380 4.380 3.952 0.428 RESID 419 (K): CA 53.052 53.052 57.524 -4.472 RESID 419 (K): CB 31.597 31.597 32.120 -0.523 RESID 419 (K): H 7.434 7.434 8.583 -1.149 RESID 420 (F): N 114.295 114.295 118.359 -4.064 RESID 420 (F): HA 4.786 4.786 4.963 -0.177 RESID 420 (F): CA 54.310 54.310 56.154 -1.845 RESID 420 (F): H 6.846 6.846 8.266 -1.420 RESID 421 (T): N 116.997 116.997 121.257 -4.260 RESID 421 (T): HA 5.484 5.484 5.083 0.401 RESID 421 (T): CA 58.181 58.181 60.902 -2.721 RESID 421 (T): CB 68.522 68.522 71.374 -2.852 RESID 421 (T): H 8.457 8.457 7.816 0.641 RESID 422 (K): N 127.338 127.338 123.572 3.766 RESID 422 (K): HA 4.773 4.773 4.445 0.328 RESID 422 (K): CA 51.806 51.806 54.974 -3.168 RESID 422 (K): CB 34.500 34.500 35.725 -1.225 RESID 422 (K): H 9.327 9.327 8.911 0.416 RESID 423 (K): N 129.354 129.354 121.690 7.664 RESID 423 (K): HA 5.247 5.247 4.596 0.651 RESID 423 (K): CA 52.791 52.791 54.852 -2.061 RESID 423 (K): CB 30.057 30.057 36.441 -6.384 RESID 423 (K): H 8.660 8.660 8.409 0.251 RESID 424 (V): N 122.158 122.158 120.047 2.111 RESID 424 (V): H 8.977 8.977 8.336 0.641 RESID 425 (Q): N 123.397 123.397 122.898 0.499 RESID 425 (Q): H 8.066 8.066 8.061 0.005 RESID 426 (I): N 125.659 125.659 121.621 4.038 RESID 426 (I): CB 36.930 36.930 38.703 -1.772 RESID 426 (I): H 8.556 8.556 8.215 0.341 RESID 427 (D): N 127.578 127.578 128.294 -0.716 RESID 427 (D): HA 5.455 5.455 5.116 0.339 RESID 427 (D): CA 48.983 48.983 51.346 -2.363 RESID 427 (D): CB 42.093 42.093 44.053 -1.960 RESID 427 (D): H 9.099 9.099 8.701 0.398 RESID 429 (Y): N 124.600 124.600 120.104 4.496 RESID 429 (Y): H 8.357 8.357 8.243 0.114 N HA C CA CB H RESID 220 (W): 4.079 -0.911 ----- -1.086 ----- 1.168 RESID 221 (S): 7.204 0.026 ----- -4.810 -2.902 -0.787 RESID 222 (G): -5.737 ----- ----- -4.150 ----- -3.275 RESID 223 (Q): 2.803 0.097 ----- -3.076 0.112 -0.199 RESID 224 (L): 3.553 0.139 ----- -2.069 ----- 0.954 RESID 226 (P): ----- -0.055 ----- -3.122 -3.004 ----- RESID 227 (R): 1.642 ----- ----- ----- -3.588 0.027 RESID 228 (N): 0.217 ----- ----- ----- -3.694 -0.847 RESID 229 (Y): 0.505 ----- ----- ----- ----- 0.270 RESID 232 (P): ----- -0.284 ----- -3.831 ----- ----- RESID 233 (I): 11.947 -0.645 ----- -1.556 -3.673 -0.130 RESID 234 (Y): 6.585 0.528 ----- -2.160 ----- 0.898 RESID 235 (S): 0.525 ----- ----- ----- ----- 0.031 RESID 236 (C): 7.529 -0.070 ----- -0.581 -3.358 0.747 RESID 237 (K): 5.627 -0.345 ----- -3.490 ----- 0.754 RESID 238 (V): 2.971 ----- ----- ----- ----- 1.106 RESID 239 (F): -0.112 ----- ----- ----- ----- -0.818 RESID 240 (L): 4.994 0.315 ----- -4.074 -3.257 0.613 RESID 241 (G): -0.190 ----- ----- -1.216 ----- 0.917 RESID 242 (G): 6.720 ----- ----- ----- ----- -0.175 RESID 243 (V): -1.490 ----- ----- ----- ----- 0.192 RESID 245 (W): 3.048 ----- ----- ----- ----- -1.482 RESID 246 (D): -2.843 ----- ----- ----- ----- 0.313 RESID 247 (I): 0.783 -0.287 ----- -4.329 ----- -0.906 RESID 248 (T): -6.153 ----- ----- ----- ----- -1.570 RESID 249 (E): 5.946 ----- ----- ----- ----- 1.317 RESID 250 (A): -3.692 -0.106 ----- -2.638 -2.944 0.186 RESID 251 (G): 0.198 ----- ----- ----- ----- -0.736 RESID 252 (L): 6.644 -0.738 ----- -0.753 -2.265 0.867 RESID 253 (V): 1.851 -0.335 ----- -0.113 -3.602 0.731 RESID 254 (N): -0.286 -0.482 ----- -1.980 -3.435 0.735 RESID 255 (T): 1.168 -0.408 ----- 0.564 -1.947 -0.176 RESID 256 (F): -4.862 -0.823 ----- 1.242 -1.351 0.143 RESID 257 (R): -2.015 ----- ----- ----- ----- 1.131 RESID 258 (V): -7.935 -0.140 ----- -0.819 -6.976 -1.156 RESID 259 (F): -2.827 ----- ----- ----- ----- -0.756 RESID 260 (G): 2.882 ----- ----- ----- ----- -0.157 RESID 261 (S): -2.707 0.105 ----- -2.177 -3.113 -0.693 RESID 262 (L): 0.514 ----- ----- ----- ----- 0.339 RESID 263 (S): -7.061 ----- ----- ----- -4.217 -0.355 RESID 264 (V): -2.727 ----- ----- ----- -1.153 -0.088 RESID 265 (E): -1.851 -0.015 ----- -3.103 -2.245 0.506 RESID 268 (G): 1.946 ----- ----- ----- ----- 0.397 RESID 269 (K): 6.940 ----- ----- ----- ----- 0.169 RESID 270 (D): -4.366 ----- ----- ----- ----- 0.267 RESID 271 (G): -2.131 ----- ----- ----- ----- -0.952 RESID 273 (H): -1.787 ----- ----- ----- ----- 0.672 RESID 275 (R): 1.100 ----- ----- ----- ----- 0.248 RESID 276 (C): -1.415 ----- ----- ----- ----- -0.415 RESID 281 (Y): -1.533 0.051 ----- -2.789 ----- -0.180 RESID 282 (V): -4.575 ----- ----- ----- -0.988 -0.284 RESID 283 (Y): -2.961 ----- ----- ----- ----- 0.960 RESID 284 (L): 1.250 -0.408 ----- -4.485 ----- 0.434 RESID 285 (V): 2.111 -0.398 ----- -2.007 -8.186 0.585 RESID 286 (F): 11.347 -0.047 ----- -2.868 ----- 0.234 RESID 287 (E): -0.357 -0.088 ----- -0.972 ----- -0.947 RESID 288 (L): -5.032 0.440 ----- -4.407 2.460 -0.127 RESID 289 (E): 5.195 ----- ----- ----- ----- 0.954 RESID 290 (K): 2.079 -0.335 ----- -2.321 -3.153 -0.139 RESID 291 (S): 1.090 -0.206 ----- -1.631 -3.457 -0.233 RESID 292 (V): -1.349 -1.135 ----- -2.973 -2.927 -1.738 RESID 293 (R): -0.731 -0.503 ----- -2.338 ----- -0.816 RESID 294 (S): 0.872 -0.207 ----- -1.708 -3.502 0.259 RESID 295 (L): 6.029 -1.550 ----- -2.554 ----- 0.007 RESID 296 (L): -1.946 -0.327 ----- -2.671 -4.437 -0.144 RESID 297 (Q): 0.750 -0.478 ----- -1.622 -3.606 -0.174 RESID 298 (A): -1.194 ----- ----- ----- -2.027 -0.275 RESID 299 (C): 0.091 0.139 ----- 0.565 ----- -0.299 RESID 300 (S): 2.963 ----- ----- ----- -2.465 0.842 RESID 301 (H): 2.633 -0.066 ----- -3.832 -5.821 -0.140 RESID 302 (D): 4.364 -0.166 ----- -2.893 ----- 0.027 RESID 303 (P): ----- -0.054 ----- -3.247 -2.905 ----- RESID 304 (L): 6.740 -0.622 ----- -1.596 -4.402 0.085 RESID 305 (S): 3.928 -0.363 ----- -1.578 -4.834 -0.776 RESID 306 (P): ----- -0.009 ----- -3.433 ----- ----- RESID 307 (D): 1.683 ----- ----- ----- -3.328 0.397 RESID 308 (G): 0.899 ----- ----- -2.248 ----- -0.193 RESID 309 (L): 7.047 -0.657 ----- -0.108 -5.624 0.606 RESID 310 (S): 1.290 ----- ----- ----- -3.110 -0.259 RESID 311 (E): 0.603 ----- ----- ----- -4.263 -0.560 RESID 312 (Y): 6.619 ----- ----- ----- -3.445 0.664 RESID 313 (Y): 2.159 -0.609 ----- -2.115 ----- 0.046 RESID 314 (F): 5.804 0.633 ----- -2.054 ----- 1.097 RESID 315 (K): 8.878 0.605 ----- -0.827 -5.243 0.741 RESID 316 (M): 3.424 ----- ----- ----- -1.899 0.195 RESID 317 (S): -0.283 ----- ----- ----- -0.202 -0.055 RESID 318 (S): 1.197 ----- ----- ----- ----- 0.684 RESID 320 (R): -4.619 ----- ----- ----- ----- 0.111 RESID 321 (M): 4.094 ----- ----- ----- ----- -0.016 RESID 322 (R): 1.864 ----- ----- ----- ----- 0.870 RESID 323 (C): 2.738 ----- ----- ----- -3.855 -0.232 RESID 324 (K): 5.047 ----- ----- ----- ----- 0.650 RESID 325 (E): 5.694 ----- ----- ----- -4.711 0.385 RESID 326 (V): 3.569 ----- ----- ----- -1.863 0.181 RESID 327 (Q): 1.144 ----- ----- ----- ----- 0.486 RESID 328 (V): 1.176 ----- ----- ----- ----- -0.152 RESID 329 (I): 1.700 ----- ----- ----- ----- 1.321 RESID 331 (W): 2.063 0.182 ----- -2.769 ----- 2.269 RESID 332 (V): 7.995 ----- ----- ----- -5.220 0.829 RESID 333 (L): -0.369 0.324 ----- 0.847 -3.530 0.356 RESID 334 (A): -6.297 -0.091 ----- -0.431 -3.907 -0.160 RESID 335 (D): -1.637 0.432 ----- -2.141 ----- -0.283 RESID 336 (S): -5.806 ----- ----- ----- ----- -0.829 RESID 337 (N): -0.238 0.228 ----- -2.037 -0.370 -0.327 RESID 338 (F): -2.314 ----- ----- ----- ----- -0.075 RESID 339 (V): 7.865 0.187 ----- -3.645 -4.514 0.817 RESID 340 (R): 3.743 -0.341 ----- -0.987 -1.972 -0.656 RESID 341 (S): -3.129 0.319 ----- -3.640 -2.335 -0.031 RESID 345 (R): 0.274 ----- ----- ----- ----- -0.355 RESID 346 (L): 1.822 ----- ----- ----- ----- 0.104 RESID 347 (D): 0.248 ----- ----- ----- -3.395 -0.531 RESID 348 (P): ----- -0.436 ----- -1.440 ----- ----- RESID 349 (S): 0.175 ----- ----- ----- ----- 0.168 RESID 350 (R): 1.979 -0.642 ----- -3.608 ----- -0.260 RESID 351 (T): 2.998 0.257 ----- -2.798 -3.071 -0.348 RESID 352 (V): -4.526 0.705 ----- -5.563 ----- 0.879 RESID 353 (F): 0.647 ----- ----- ----- ----- 1.085 RESID 354 (V): ----- -0.133 ----- -2.846 ----- ----- RESID 355 (G): 1.833 ----- ----- -4.327 ----- 0.371 RESID 356 (A): -5.774 -0.849 ----- -2.029 -7.812 0.053 RESID 357 (L): -3.959 ----- ----- ----- ----- -0.790 RESID 359 (G): 8.090 ----- ----- ----- ----- -0.394 RESID 360 (M): 0.865 -0.279 ----- -0.714 -1.496 1.210 RESID 361 (L): -2.367 ----- ----- ----- -2.497 0.016 RESID 362 (N): 0.276 ----- ----- ----- ----- -0.989 RESID 363 (A): -1.337 ----- ----- ----- -4.015 -0.413 RESID 364 (E): 1.334 -1.307 ----- -2.475 ----- -0.184 RESID 365 (A): -1.414 -0.645 ----- -2.601 -2.102 0.261 RESID 366 (L): -1.382 -0.511 ----- -2.205 ----- 0.365 RESID 367 (A): -2.939 -0.370 ----- -2.721 -2.396 -0.135 RESID 368 (A): 0.135 -0.395 ----- -2.452 -3.725 0.348 RESID 369 (I): 3.913 -1.741 ----- -2.949 -2.573 0.218 RESID 370 (L): -4.628 -0.267 ----- -1.470 ----- -0.367 RESID 371 (N): 4.498 -0.254 ----- -1.171 ----- 0.996 RESID 372 (D): 2.734 -0.223 ----- -0.971 ----- 0.784 RESID 373 (L): -1.996 -0.227 ----- -2.028 -3.757 -0.430 RESID 374 (F): 0.723 0.283 ----- -4.193 ----- -0.001 RESID 375 (G): 2.879 ----- ----- -3.464 ----- 0.019 RESID 376 (G): -4.631 ----- ----- -1.528 ----- -0.742 RESID 377 (V): 1.911 -0.048 ----- -0.329 -3.414 0.701 RESID 378 (V): 5.287 ----- ----- ----- ----- 0.109 RESID 379 (Y): 3.721 0.672 ----- -3.748 ----- -0.137 RESID 380 (A): 4.076 -0.137 ----- -2.587 -0.896 0.794 RESID 381 (G): 3.092 ----- ----- -3.759 ----- 1.005 RESID 382 (I): 2.054 ----- ----- ----- ----- 0.767 RESID 383 (D): 1.654 ----- ----- ----- ----- 0.474 RESID 384 (T): -1.882 0.506 ----- -3.792 ----- -0.007 RESID 385 (D): 2.883 ----- ----- ----- ----- 0.683 RESID 387 (H): 4.730 ----- ----- ----- ----- -0.347 RESID 388 (K): 2.521 -0.259 ----- -0.395 ----- 0.739 RESID 389 (Y): 6.751 ----- ----- ----- ----- 0.875 RESID 391 (I): -1.697 ----- ----- ----- ----- 0.358 RESID 392 (G): -0.726 ----- ----- -3.277 ----- -0.232 RESID 393 (S): -2.977 ----- ----- ----- ----- -0.504 RESID 394 (G): 1.228 ----- ----- ----- ----- 0.645 RESID 395 (R): 0.263 0.096 ----- -3.760 ----- 0.527 RESID 396 (V): 0.693 -0.013 ----- -2.508 -3.525 0.148 RESID 397 (T): 3.178 -0.444 ----- -1.400 -3.760 0.105 RESID 398 (F): 4.029 ----- ----- ----- ----- 0.152 RESID 399 (N): 0.063 -0.027 ----- -3.733 -4.358 1.090 RESID 400 (N): -4.604 ----- ----- ----- ----- -0.505 RESID 402 (R): 0.394 -0.124 ----- -1.021 -3.373 0.201 RESID 403 (S): 3.842 -0.359 ----- -0.583 ----- 0.741 RESID 404 (Y): -4.694 0.153 ----- -3.474 ----- -1.345 RESID 405 (L): 2.299 -0.344 ----- -2.377 -2.315 0.756 RESID 406 (K): 1.337 -0.141 ----- -1.744 -2.162 0.596 RESID 407 (A): 4.186 0.162 ----- -2.225 -2.514 0.073 RESID 408 (V): 1.971 -0.453 ----- -2.304 -2.650 0.456 RESID 409 (S): 1.112 -0.411 ----- 0.140 -2.942 0.465 RESID 410 (A): 2.222 -0.333 ----- 0.155 -3.479 0.226 RESID 411 (A): -7.975 -0.324 ----- 1.559 -2.355 -0.112 RESID 412 (F): 5.344 1.021 ----- -2.602 ----- 1.601 RESID 413 (V): -3.004 ----- ----- ----- 0.065 1.376 RESID 414 (E): 3.637 ----- ----- ----- ----- 0.691 RESID 415 (I): 4.595 0.759 ----- -1.390 -4.497 1.411 RESID 416 (K): 3.180 -0.693 ----- -2.284 -5.825 0.995 RESID 417 (T): -0.789 0.152 ----- -5.496 -0.803 -0.956 RESID 418 (T): -8.483 ----- ----- ----- ----- -0.673 RESID 419 (K): 2.192 0.428 ----- -4.472 -0.523 -1.149 RESID 420 (F): -4.064 -0.177 ----- -1.845 ----- -1.420 RESID 421 (T): -4.260 0.401 ----- -2.721 -2.852 0.641 RESID 422 (K): 3.766 0.328 ----- -3.168 -1.225 0.416 RESID 423 (K): 7.664 0.651 ----- -2.061 -6.384 0.251 RESID 424 (V): 2.111 ----- ----- ----- ----- 0.641 RESID 425 (Q): 0.499 ----- ----- ----- ----- 0.005 RESID 426 (I): 4.038 ----- ----- ----- -1.772 0.341 RESID 427 (D): -0.716 0.339 ----- -2.363 -1.960 0.398 RESID 429 (Y): 4.496 ----- ----- ----- ----- 0.114 DATA CS_STAT_INFO N RMS: 3.911 ppm Count: 183 Average Difference: -1.076 +/- 3.771 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 118 Average Difference: 0.147 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.678 ppm Count: 110 Average Difference: 2.277 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 3.512 ppm Count: 87 Average Difference: 3.071 +/- 1.713 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 183 Average Difference: -0.124 +/- 0.707 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 117.916 0.418 RESID 219 (T): HA 5.384 5.384 4.387 0.997 RESID 219 (T): CA 58.269 58.269 62.110 -3.841 RESID 219 (T): CB 68.806 68.806 69.237 -0.431 RESID 219 (T): H 8.421 8.421 8.095 0.326 RESID 220 (W): N 127.382 127.382 125.095 2.287 RESID 220 (W): HA 3.996 3.996 4.928 -0.932 RESID 220 (W): CA 55.000 55.000 55.793 -0.793 RESID 220 (W): H 9.133 9.133 7.790 1.343 RESID 221 (S): N 122.792 122.792 113.424 9.368 RESID 221 (S): HA 5.120 5.120 4.603 0.517 RESID 221 (S): CA 52.900 52.900 57.845 -4.945 RESID 221 (S): CB 61.927 61.927 65.939 -4.011 RESID 221 (S): H 7.618 7.618 8.387 -0.769 RESID 222 (G): N 110.643 110.643 110.019 0.624 RESID 222 (G): CA 42.152 42.152 46.238 -4.086 RESID 222 (G): H 6.147 6.147 9.075 -2.928 RESID 223 (Q): N 120.048 120.048 117.230 2.818 RESID 223 (Q): HA 4.341 4.341 4.566 -0.225 RESID 223 (Q): CA 51.722 51.722 55.038 -3.317 RESID 223 (Q): CB 27.535 27.535 29.026 -1.491 RESID 223 (Q): H 8.162 8.162 8.850 -0.688 RESID 224 (L): N 125.262 125.262 122.956 2.306 RESID 224 (L): HA 4.482 4.482 4.824 -0.342 RESID 224 (L): CA 50.405 50.405 51.331 -0.926 RESID 224 (L): H 8.665 8.665 7.746 0.919 RESID 226 (P): HA 4.329 4.329 4.439 -0.110 RESID 226 (P): CA 59.760 59.760 63.926 -4.166 RESID 226 (P): CB 29.449 29.449 32.531 -3.082 RESID 227 (R): N 122.698 122.698 120.436 2.262 RESID 227 (R): CB 27.382 27.382 31.999 -4.617 RESID 227 (R): H 8.360 8.360 8.026 0.334 RESID 228 (N): N 121.950 121.950 119.496 2.454 RESID 228 (N): CB 36.648 36.648 40.157 -3.509 RESID 228 (N): H 8.079 8.079 8.803 -0.724 RESID 229 (Y): N 122.445 122.445 119.419 3.026 RESID 229 (Y): H 8.097 8.097 7.876 0.221 RESID 232 (P): HA 4.058 4.058 4.406 -0.348 RESID 232 (P): CA 60.250 60.250 62.728 -2.478 RESID 233 (I): N 121.786 121.786 114.182 7.604 RESID 233 (I): HA 3.912 3.912 4.347 -0.435 RESID 233 (I): CA 57.622 57.622 58.508 -0.886 RESID 233 (I): CB 36.481 36.481 40.861 -4.380 RESID 233 (I): H 7.155 7.155 7.450 -0.295 RESID 234 (Y): N 127.356 127.356 121.711 5.645 RESID 234 (Y): HA 5.236 5.236 4.850 0.386 RESID 234 (Y): CA 55.430 55.430 58.474 -3.043 RESID 234 (Y): H 9.224 9.224 8.183 1.041 RESID 235 (S): N 112.271 112.271 116.372 -4.101 RESID 235 (S): H 8.877 8.877 8.831 0.046 RESID 236 (C): N 124.858 124.858 116.023 8.835 RESID 236 (C): HA 4.248 4.248 4.391 -0.143 RESID 236 (C): CA 59.670 59.670 58.429 1.241 RESID 236 (C): CB 25.062 25.062 27.680 -2.618 RESID 236 (C): H 8.948 8.948 8.740 0.208 RESID 237 (K): N 123.248 123.248 120.990 2.258 RESID 237 (K): HA 4.149 4.149 4.919 -0.770 RESID 237 (K): CA 52.165 52.165 54.956 -2.791 RESID 237 (K): H 8.363 8.363 7.409 0.954 RESID 238 (V): N 124.132 124.132 118.658 5.474 RESID 238 (V): H 9.080 9.080 8.255 0.825 RESID 239 (F): N 126.834 126.834 120.487 6.347 RESID 239 (F): H 7.575 7.575 9.017 -1.442 RESID 240 (L): N 128.660 128.660 127.419 1.241 RESID 240 (L): HA 5.082 5.082 4.940 0.142 RESID 240 (L): CA 49.530 49.530 53.361 -3.831 RESID 240 (L): CB 41.377 41.377 44.781 -3.404 RESID 240 (L): H 7.990 7.990 8.440 -0.450 RESID 241 (G): N 108.701 108.701 110.468 -1.767 RESID 241 (G): CA 42.102 42.102 43.360 -1.258 RESID 241 (G): H 8.998 8.998 7.411 1.587 RESID 242 (G): N 114.200 114.200 106.024 8.176 RESID 242 (G): H 8.149 8.149 8.918 -0.769 RESID 243 (V): N 114.096 114.096 115.891 -1.795 RESID 243 (V): H 7.185 7.185 7.335 -0.150 RESID 245 (W): N 122.000 122.000 119.185 2.815 RESID 245 (W): H 7.841 7.841 7.286 0.555 RESID 246 (D): N 115.729 115.729 117.917 -2.188 RESID 246 (D): H 8.175 8.175 7.614 0.561 RESID 247 (I): N 123.227 123.227 113.070 10.157 RESID 247 (I): HA 4.173 4.173 4.224 -0.051 RESID 247 (I): CA 56.390 56.390 59.828 -3.438 RESID 247 (I): H 7.183 7.183 8.189 -1.006 RESID 248 (T): N 111.824 111.824 116.478 -4.654 RESID 248 (T): H 7.081 7.081 7.444 -0.363 RESID 249 (E): N 122.568 122.568 125.688 -3.120 RESID 249 (E): H 9.388 9.388 9.050 0.338 RESID 250 (A): N 120.003 120.003 120.958 -0.955 RESID 250 (A): HA 4.114 4.114 4.307 -0.193 RESID 250 (A): CA 52.160 52.160 54.336 -2.176 RESID 250 (A): CB 15.232 15.232 18.942 -3.710 RESID 250 (A): H 8.553 8.553 8.063 0.490 RESID 251 (G): N 106.716 106.716 107.272 -0.556 RESID 251 (G): H 7.876 7.876 8.427 -0.551 RESID 252 (L): N 124.802 124.802 117.444 7.358 RESID 252 (L): HA 4.080 4.080 4.434 -0.354 RESID 252 (L): CA 56.032 56.032 57.417 -1.385 RESID 252 (L): CB 39.480 39.480 41.635 -2.155 RESID 252 (L): H 8.174 8.174 7.740 0.434 RESID 253 (V): N 121.300 121.300 118.560 2.740 RESID 253 (V): HA 3.522 3.522 3.896 -0.374 RESID 253 (V): CA 64.731 64.731 64.532 0.199 RESID 253 (V): CB 28.747 28.747 31.176 -2.429 RESID 253 (V): H 8.880 8.880 7.545 1.335 RESID 254 (N): N 116.340 116.340 114.330 2.010 RESID 254 (N): HA 4.308 4.308 4.781 -0.473 RESID 254 (N): CA 53.290 53.290 54.382 -1.092 RESID 254 (N): CB 35.320 35.320 39.960 -4.640 RESID 254 (N): H 8.499 8.499 7.617 0.882 RESID 255 (T): N 115.397 115.397 113.365 2.032 RESID 255 (T): HA 3.875 3.875 4.265 -0.390 RESID 255 (T): CA 63.700 63.700 62.035 1.665 RESID 255 (T): CB 66.312 66.312 69.543 -3.231 RESID 255 (T): H 7.574 7.574 7.411 0.163 RESID 256 (F): N 115.046 115.046 117.191 -2.145 RESID 256 (F): HA 3.912 3.912 4.402 -0.490 RESID 256 (F): CA 57.800 57.800 56.385 1.415 RESID 256 (F): CB 37.757 37.757 40.345 -2.588 RESID 256 (F): H 7.699 7.699 7.325 0.374 RESID 257 (R): N 121.296 121.296 121.891 -0.595 RESID 257 (R): H 8.681 8.681 7.882 0.799 RESID 258 (V): N 116.546 116.546 118.762 -2.216 RESID 258 (V): HA 3.845 3.845 4.024 -0.179 RESID 258 (V): CA 60.390 60.390 64.873 -4.483 RESID 258 (V): CB 27.726 27.726 32.229 -4.503 RESID 258 (V): H 6.883 6.883 7.902 -1.019 RESID 259 (F): N 119.602 119.602 118.140 1.462 RESID 259 (F): H 7.684 7.684 8.258 -0.574 RESID 260 (G): N 110.406 110.406 107.883 2.523 RESID 260 (G): H 7.697 7.697 7.555 0.142 RESID 261 (S): N 113.212 113.212 113.203 0.009 RESID 261 (S): HA 4.345 4.345 4.276 0.069 RESID 261 (S): CA 57.250 57.250 59.966 -2.716 RESID 261 (S): CB 60.450 60.450 62.926 -2.476 RESID 261 (S): H 8.055 8.055 8.392 -0.337 RESID 262 (L): N 123.927 123.927 123.957 -0.030 RESID 262 (L): H 8.198 8.198 7.696 0.502 RESID 263 (S): N 114.000 114.000 120.916 -6.916 RESID 263 (S): CB 63.076 63.076 65.522 -2.446 RESID 263 (S): H 8.140 8.140 8.771 -0.631 RESID 264 (V): N 120.126 120.126 121.304 -1.178 RESID 264 (V): CB 31.628 31.628 32.797 -1.169 RESID 264 (V): H 8.553 8.553 8.461 0.092 RESID 265 (E): N 123.514 123.514 125.398 -1.884 RESID 265 (E): HA 4.422 4.422 4.989 -0.567 RESID 265 (E): CA 51.700 51.700 56.000 -4.300 RESID 265 (E): CB 31.202 31.202 32.861 -1.659 RESID 265 (E): H 8.861 8.861 8.300 0.561 RESID 268 (G): N 112.592 112.592 106.323 6.269 RESID 268 (G): H 8.896 8.896 6.532 2.364 RESID 269 (K): N 126.481 126.481 122.452 4.029 RESID 269 (K): H 7.894 7.894 7.888 0.006 RESID 270 (D): N 115.400 115.400 120.419 -5.019 RESID 270 (D): H 8.089 8.089 7.933 0.156 RESID 271 (G): N 109.648 109.648 110.360 -0.712 RESID 271 (G): H 7.611 7.611 8.533 -0.921 RESID 273 (H): N 116.400 116.400 117.406 -1.006 RESID 273 (H): H 8.380 8.380 7.925 0.455 RESID 275 (R): N 119.450 119.450 118.745 0.705 RESID 275 (R): H 8.495 8.495 8.057 0.438 RESID 276 (C): N 117.181 117.181 122.959 -5.778 RESID 276 (C): H 7.753 7.753 8.596 -0.843 RESID 281 (Y): N 116.558 116.558 115.023 1.535 RESID 281 (Y): HA 5.293 5.293 4.800 0.493 RESID 281 (Y): CA 52.922 52.922 56.358 -3.436 RESID 281 (Y): H 7.075 7.075 7.852 -0.777 RESID 282 (V): N 111.700 111.700 115.598 -3.898 RESID 282 (V): CB 33.442 33.442 35.044 -1.603 RESID 282 (V): H 7.955 7.955 8.175 -0.220 RESID 283 (Y): N 116.199 116.199 117.307 -1.108 RESID 283 (Y): H 8.912 8.912 7.709 1.203 RESID 284 (L): N 120.900 120.900 114.532 6.368 RESID 284 (L): HA 4.508 4.508 5.167 -0.659 RESID 284 (L): CA 49.870 49.870 54.183 -4.313 RESID 284 (L): H 8.668 8.668 8.446 0.222 RESID 285 (V): N 122.632 122.632 119.407 3.225 RESID 285 (V): HA 4.139 4.139 5.144 -1.005 RESID 285 (V): CA 58.218 58.218 60.833 -2.615 RESID 285 (V): CB 28.092 28.092 35.666 -7.574 RESID 285 (V): H 8.575 8.575 7.951 0.624 RESID 286 (F): N 128.106 128.106 124.252 3.854 RESID 286 (F): HA 4.171 4.171 5.566 -1.395 RESID 286 (F): CA 56.000 56.000 55.078 0.922 RESID 286 (F): H 8.610 8.610 9.419 -0.809 RESID 287 (E): N 119.800 119.800 119.998 -0.198 RESID 287 (E): HA 4.090 4.090 4.154 -0.064 RESID 287 (E): CA 56.142 56.142 57.792 -1.650 RESID 287 (E): H 7.854 7.854 8.954 -1.100 RESID 288 (L): N 116.900 116.900 121.620 -4.720 RESID 288 (L): HA 4.818 4.818 4.341 0.477 RESID 288 (L): CA 50.210 50.210 53.539 -3.329 RESID 288 (L): CB 42.609 42.609 39.337 3.272 RESID 288 (L): H 8.291 8.291 7.737 0.554 RESID 289 (E): N 126.644 126.644 124.988 1.656 RESID 289 (E): H 8.656 8.656 7.961 0.695 RESID 290 (K): N 117.548 117.548 116.140 1.408 RESID 290 (K): HA 3.893 3.893 4.139 -0.246 RESID 290 (K): CA 56.357 56.357 58.617 -2.260 RESID 290 (K): CB 28.819 28.819 31.834 -3.015 RESID 290 (K): H 8.275 8.275 8.286 -0.011 RESID 291 (S): N 116.897 116.897 115.712 1.185 RESID 291 (S): HA 4.131 4.131 4.481 -0.350 RESID 291 (S): CA 58.695 58.695 60.146 -1.451 RESID 291 (S): CB 59.914 59.914 63.804 -3.890 RESID 291 (S): H 7.528 7.528 7.598 -0.070 RESID 292 (V): N 121.084 121.084 123.018 -1.934 RESID 292 (V): HA 2.700 2.700 3.753 -1.053 RESID 292 (V): CA 63.529 63.529 66.556 -3.027 RESID 292 (V): CB 28.669 28.669 31.469 -2.800 RESID 292 (V): H 7.042 7.042 8.182 -1.140 RESID 293 (R): N 116.900 116.900 118.201 -1.301 RESID 293 (R): HA 3.499 3.499 4.130 -0.631 RESID 293 (R): CA 56.970 56.970 58.826 -1.856 RESID 293 (R): H 6.876 6.876 7.632 -0.756 RESID 294 (S): N 116.148 116.148 115.439 0.709 RESID 294 (S): HA 4.063 4.063 4.254 -0.191 RESID 294 (S): CA 59.337 59.337 61.055 -1.718 RESID 294 (S): CB 59.642 59.642 62.960 -3.318 RESID 294 (S): H 7.923 7.923 7.632 0.291 RESID 295 (L): N 125.448 125.448 122.899 2.549 RESID 295 (L): HA 2.742 2.742 4.052 -1.310 RESID 295 (L): CA 54.698 54.698 57.554 -2.856 RESID 295 (L): H 7.576 7.576 7.918 -0.342 RESID 296 (L): N 118.225 118.225 114.369 3.856 RESID 296 (L): HA 3.675 3.675 3.707 -0.032 RESID 296 (L): CA 55.348 55.348 56.261 -0.913 RESID 296 (L): CB 37.108 37.108 41.397 -4.289 RESID 296 (L): H 7.953 7.953 7.479 0.474 RESID 297 (Q): N 117.315 117.315 115.422 1.893 RESID 297 (Q): HA 4.134 4.134 4.304 -0.170 RESID 297 (Q): CA 55.191 55.191 56.555 -1.364 RESID 297 (Q): CB 25.770 25.770 29.738 -3.968 RESID 297 (Q): H 7.536 7.536 7.386 0.150 RESID 298 (A): N 121.536 121.536 122.735 -1.199 RESID 298 (A): CB 17.410 17.410 19.515 -2.105 RESID 298 (A): H 7.551 7.551 7.455 0.096 RESID 299 (C): N 117.653 117.653 117.452 0.201 RESID 299 (C): HA 4.925 4.925 4.505 0.420 RESID 299 (C): CA 58.130 58.130 59.413 -1.283 RESID 299 (C): H 7.363 7.363 7.471 -0.108 RESID 300 (S): N 117.954 117.954 116.080 1.874 RESID 300 (S): CB 61.684 61.684 64.112 -2.428 RESID 300 (S): H 9.465 9.465 8.895 0.570 RESID 301 (H): N 121.011 121.011 119.277 1.734 RESID 301 (H): HA 5.190 5.190 5.161 0.029 RESID 301 (H): CA 51.525 51.525 55.718 -4.193 RESID 301 (H): CB 28.152 28.152 33.704 -5.552 RESID 301 (H): H 8.473 8.473 8.522 -0.049 RESID 302 (D): N 125.100 125.100 121.971 3.129 RESID 302 (D): HA 4.946 4.946 4.942 0.004 RESID 302 (D): CA 48.400 48.400 51.426 -3.026 RESID 302 (D): H 8.563 8.563 7.989 0.574 RESID 303 (P): HA 4.367 4.367 4.590 -0.223 RESID 303 (P): CA 60.848 60.848 62.595 -1.747 RESID 303 (P): CB 29.155 29.155 32.344 -3.189 RESID 304 (L): N 120.422 120.422 121.249 -0.827 RESID 304 (L): HA 4.338 4.338 4.196 0.142 RESID 304 (L): CA 51.870 51.870 57.102 -5.232 RESID 304 (L): CB 38.919 38.919 42.366 -3.447 RESID 304 (L): H 8.175 8.175 7.638 0.537 RESID 305 (S): N 117.246 117.246 108.330 8.916 RESID 305 (S): HA 4.715 4.715 4.768 -0.053 RESID 305 (S): CA 53.348 53.348 55.507 -2.159 RESID 305 (S): CB 60.952 60.952 65.141 -4.189 RESID 305 (S): H 7.623 7.623 7.668 -0.045 RESID 306 (P): HA 4.383 4.383 4.726 -0.343 RESID 306 (P): CA 61.600 61.600 63.943 -2.343 RESID 307 (D): N 117.600 117.600 119.028 -1.428 RESID 307 (D): CB 38.085 38.085 40.952 -2.867 RESID 307 (D): H 8.037 8.037 7.626 0.411 RESID 308 (G): N 108.884 108.884 106.246 2.638 RESID 308 (G): CA 43.457 43.457 45.291 -1.834 RESID 308 (G): H 8.048 8.048 7.851 0.197 RESID 309 (L): N 121.171 121.171 119.294 1.877 RESID 309 (L): HA 4.274 4.274 5.114 -0.840 RESID 309 (L): CA 52.332 52.332 54.440 -2.108 RESID 309 (L): CB 39.307 39.307 44.479 -5.172 RESID 309 (L): H 7.784 7.784 8.315 -0.531 RESID 310 (S): N 116.539 116.539 114.272 2.267 RESID 310 (S): CB 61.110 61.110 63.290 -2.180 RESID 310 (S): H 8.113 8.113 7.886 0.227 RESID 311 (E): N 122.500 122.500 119.347 3.153 RESID 311 (E): CB 29.670 29.670 32.765 -3.095 RESID 311 (E): H 8.009 8.009 7.502 0.507 RESID 312 (Y): N 123.100 123.100 116.660 6.440 RESID 312 (Y): CB 37.665 37.665 40.192 -2.527 RESID 312 (Y): H 8.748 8.748 8.057 0.691 RESID 313 (Y): N 119.730 119.730 116.259 3.471 RESID 313 (Y): HA 5.123 5.123 5.637 -0.514 RESID 313 (Y): CA 54.449 54.449 56.872 -2.423 RESID 313 (Y): H 8.811 8.811 9.189 -0.378 RESID 314 (F): N 126.002 126.002 120.016 5.986 RESID 314 (F): HA 5.620 5.620 5.020 0.600 RESID 314 (F): CA 54.201 54.201 55.852 -1.651 RESID 314 (F): H 9.727 9.727 9.231 0.496 RESID 315 (K): N 127.309 127.309 118.564 8.745 RESID 315 (K): HA 4.969 4.969 4.487 0.482 RESID 315 (K): CA 54.109 54.109 55.255 -1.146 RESID 315 (K): CB 30.222 30.222 34.516 -4.294 RESID 315 (K): H 7.469 7.469 6.685 0.784 RESID 316 (M): N 121.800 121.800 118.361 3.439 RESID 316 (M): CB 33.995 33.995 33.041 0.954 RESID 316 (M): H 8.817 8.817 8.500 0.317 RESID 317 (S): N 115.618 115.618 115.464 0.154 RESID 317 (S): CB 63.152 63.152 64.182 -1.030 RESID 317 (S): H 8.276 8.276 7.350 0.926 RESID 318 (S): N 119.200 119.200 118.299 0.901 RESID 318 (S): H 8.840 8.840 8.499 0.341 RESID 320 (R): N 116.202 116.202 117.514 -1.312 RESID 320 (R): H 8.697 8.697 7.464 1.233 RESID 321 (M): N 119.706 119.706 125.372 -5.666 RESID 321 (M): H 7.721 7.721 8.859 -1.138 RESID 322 (R): N 123.600 123.600 124.517 -0.917 RESID 322 (R): H 8.328 8.328 9.123 -0.795 RESID 323 (C): N 119.548 119.548 117.164 2.384 RESID 323 (C): CB 24.335 24.335 28.480 -4.145 RESID 323 (C): H 8.367 8.367 8.410 -0.043 RESID 324 (K): N 126.978 126.978 123.568 3.410 RESID 324 (K): H 8.793 8.793 8.202 0.591 RESID 325 (E): N 127.285 127.285 119.030 8.255 RESID 325 (E): CB 27.389 27.389 33.791 -6.402 RESID 325 (E): H 8.719 8.719 8.356 0.363 RESID 326 (V): N 125.033 125.033 117.677 7.356 RESID 326 (V): CB 30.757 30.757 32.982 -2.225 RESID 326 (V): H 9.116 9.116 8.716 0.400 RESID 327 (Q): N 127.269 127.269 124.257 3.012 RESID 327 (Q): H 9.029 9.029 8.268 0.761 RESID 328 (V): N 129.617 129.617 126.500 3.117 RESID 328 (V): H 8.508 8.508 8.694 -0.186 RESID 329 (I): N 128.097 128.097 125.332 2.765 RESID 329 (I): H 9.663 9.663 8.471 1.192 RESID 331 (W): N 123.064 123.064 119.560 3.504 RESID 331 (W): HA 5.046 5.046 4.962 0.084 RESID 331 (W): CA 53.750 53.750 56.103 -2.353 RESID 331 (W): H 10.482 10.482 8.304 2.178 RESID 332 (V): N 129.373 129.373 123.556 5.817 RESID 332 (V): CB 29.625 29.625 35.387 -5.762 RESID 332 (V): H 8.063 8.063 7.489 0.574 RESID 333 (L): N 125.700 125.700 126.342 -0.642 RESID 333 (L): HA 4.261 4.261 4.000 0.261 RESID 333 (L): CA 55.470 55.470 56.038 -0.568 RESID 333 (L): CB 37.775 37.775 40.970 -3.195 RESID 333 (L): H 8.566 8.566 7.971 0.595 RESID 334 (A): N 120.005 120.005 128.540 -8.535 RESID 334 (A): HA 4.200 4.200 4.540 -0.340 RESID 334 (A): CA 51.110 51.110 51.790 -0.680 RESID 334 (A): CB 16.167 16.167 20.720 -4.553 RESID 334 (A): H 7.826 7.826 8.193 -0.367 RESID 335 (D): N 117.195 117.195 119.658 -2.463 RESID 335 (D): HA 4.846 4.846 4.887 -0.041 RESID 335 (D): CA 52.488 52.488 54.382 -1.894 RESID 335 (D): H 7.861 7.861 8.849 -0.988 RESID 336 (S): N 113.040 113.040 111.022 2.018 RESID 336 (S): H 7.853 7.853 8.813 -0.961 RESID 337 (N): N 118.343 118.343 114.937 3.406 RESID 337 (N): HA 5.330 5.330 5.032 0.298 RESID 337 (N): CA 50.805 50.805 52.758 -1.953 RESID 337 (N): CB 41.407 41.407 41.497 -0.090 RESID 337 (N): H 7.525 7.525 7.614 -0.089 RESID 338 (F): N 122.448 122.448 121.343 1.105 RESID 338 (F): H 8.724 8.724 8.159 0.565 RESID 339 (V): N 126.881 126.881 120.127 6.754 RESID 339 (V): HA 4.195 4.195 3.913 0.282 RESID 339 (V): CA 57.661 57.661 60.864 -3.203 RESID 339 (V): CB 30.345 30.345 34.723 -4.378 RESID 339 (V): H 7.794 7.794 7.172 0.622 RESID 340 (R): N 126.400 126.400 122.118 4.282 RESID 340 (R): HA 3.899 3.899 4.242 -0.343 RESID 340 (R): CA 54.569 54.569 55.721 -1.151 RESID 340 (R): CB 28.289 28.289 29.961 -1.672 RESID 340 (R): H 7.833 7.833 8.449 -0.616 RESID 341 (S): N 112.478 112.478 115.028 -2.550 RESID 341 (S): HA 4.907 4.907 4.731 0.176 RESID 341 (S): CA 52.023 52.023 55.407 -3.384 RESID 341 (S): CB 61.610 61.610 63.960 -2.350 RESID 341 (S): H 7.537 7.537 7.866 -0.329 RESID 345 (R): N 122.576 122.576 116.776 5.800 RESID 345 (R): H 8.180 8.180 7.893 0.287 RESID 346 (L): N 126.176 126.176 119.178 6.998 RESID 346 (L): H 8.411 8.411 8.336 0.075 RESID 347 (D): N 124.937 124.937 119.502 5.435 RESID 347 (D): CB 39.757 39.757 39.709 0.048 RESID 347 (D): H 7.634 7.634 8.197 -0.563 RESID 348 (P): HA 4.120 4.120 4.413 -0.293 RESID 348 (P): CA 62.360 62.360 63.103 -0.743 RESID 349 (S): N 113.720 113.720 114.274 -0.554 RESID 349 (S): H 8.389 8.389 8.391 -0.002 RESID 350 (R): N 120.114 120.114 122.618 -2.504 RESID 350 (R): HA 3.772 3.772 3.673 0.099 RESID 350 (R): CA 51.939 51.939 53.910 -1.972 RESID 350 (R): H 7.306 7.306 8.229 -0.923 RESID 351 (T): N 118.442 118.442 115.887 2.555 RESID 351 (T): HA 5.619 5.619 5.447 0.172 RESID 351 (T): CA 58.642 58.642 62.086 -3.444 RESID 351 (T): CB 67.600 67.600 71.347 -3.748 RESID 351 (T): H 7.276 7.276 7.766 -0.490 RESID 352 (V): N 118.248 118.248 124.438 -6.190 RESID 352 (V): HA 5.175 5.175 4.716 0.459 RESID 352 (V): CA 55.892 55.892 60.876 -4.984 RESID 352 (V): H 9.495 9.495 8.820 0.675 RESID 353 (F): N 124.616 124.616 120.451 4.165 RESID 353 (F): H 9.381 9.381 8.018 1.363 RESID 354 (V): HA 5.104 5.104 5.203 -0.099 RESID 354 (V): CA 56.543 56.543 59.384 -2.841 RESID 355 (G): N 112.710 112.710 107.597 5.113 RESID 355 (G): CA 40.406 40.406 45.909 -5.503 RESID 355 (G): H 9.012 9.012 8.563 0.449 RESID 356 (A): N 119.300 119.300 120.137 -0.837 RESID 356 (A): HA 3.959 3.959 4.121 -0.162 RESID 356 (A): CA 49.400 49.400 54.114 -4.714 RESID 356 (A): CB 14.300 14.300 17.942 -3.642 RESID 356 (A): H 7.998 7.998 8.301 -0.303 RESID 357 (L): N 114.800 114.800 116.601 -1.801 RESID 357 (L): H 7.962 7.962 7.599 0.363 RESID 359 (G): N 114.952 114.952 110.220 4.732 RESID 359 (G): H 7.556 7.556 7.502 0.054 RESID 360 (M): N 119.359 119.359 120.320 -0.961 RESID 360 (M): HA 4.337 4.337 4.814 -0.477 RESID 360 (M): CA 53.752 53.752 54.581 -0.829 RESID 360 (M): CB 30.409 30.409 34.648 -4.239 RESID 360 (M): H 9.692 9.692 8.375 1.317 RESID 361 (L): N 119.186 119.186 120.088 -0.902 RESID 361 (L): CB 39.539 39.539 43.728 -4.189 RESID 361 (L): H 7.633 7.633 8.134 -0.501 RESID 362 (N): N 117.597 117.597 117.819 -0.222 RESID 362 (N): H 7.218 7.218 8.429 -1.211 RESID 363 (A): N 122.151 122.151 125.440 -3.289 RESID 363 (A): CB 14.887 14.887 18.954 -4.067 RESID 363 (A): H 8.429 8.429 8.782 -0.353 RESID 364 (E): N 119.550 119.550 119.968 -0.418 RESID 364 (E): HA 2.838 2.838 4.321 -1.483 RESID 364 (E): CA 56.330 56.330 58.830 -2.499 RESID 364 (E): H 8.265 8.265 9.007 -0.742 RESID 365 (A): N 121.100 121.100 122.451 -1.351 RESID 365 (A): HA 3.615 3.615 4.312 -0.697 RESID 365 (A): CA 52.070 52.070 54.627 -2.558 RESID 365 (A): CB 16.505 16.505 18.084 -1.579 RESID 365 (A): H 7.903 7.903 8.225 -0.322 RESID 366 (L): N 118.209 118.209 120.414 -2.205 RESID 366 (L): HA 3.612 3.612 4.118 -0.506 RESID 366 (L): CA 54.908 54.908 57.666 -2.758 RESID 366 (L): H 7.925 7.925 7.665 0.260 RESID 367 (A): N 117.850 117.850 120.263 -2.413 RESID 367 (A): HA 3.609 3.609 3.844 -0.235 RESID 367 (A): CA 52.150 52.150 54.927 -2.777 RESID 367 (A): CB 15.657 15.657 18.217 -2.560 RESID 367 (A): H 8.063 8.063 8.004 0.059 RESID 368 (A): N 121.249 121.249 120.403 0.846 RESID 368 (A): HA 3.794 3.794 4.131 -0.337 RESID 368 (A): CA 52.158 52.158 54.783 -2.625 RESID 368 (A): CB 14.928 14.928 19.230 -4.301 RESID 368 (A): H 7.859 7.859 7.421 0.438 RESID 369 (I): N 119.144 119.144 114.822 4.322 RESID 369 (I): HA 2.418 2.418 4.121 -1.703 RESID 369 (I): CA 61.692 61.692 64.821 -3.129 RESID 369 (I): CB 35.390 35.390 37.882 -2.492 RESID 369 (I): H 7.882 7.882 8.401 -0.519 RESID 370 (L): N 116.000 116.000 120.041 -4.041 RESID 370 (L): HA 4.026 4.026 4.286 -0.260 RESID 370 (L): CA 56.252 56.252 56.854 -0.602 RESID 370 (L): H 7.531 7.531 7.839 -0.308 RESID 371 (N): N 121.900 121.900 117.422 4.478 RESID 371 (N): HA 4.272 4.272 4.795 -0.523 RESID 371 (N): CA 54.920 54.920 55.102 -0.182 RESID 371 (N): H 8.794 8.794 7.789 1.005 RESID 372 (D): N 122.226 122.226 117.536 4.690 RESID 372 (D): HA 4.380 4.380 4.688 -0.308 RESID 372 (D): CA 54.500 54.500 55.279 -0.779 RESID 372 (D): H 8.433 8.433 7.700 0.733 RESID 373 (L): N 116.136 116.136 121.035 -4.899 RESID 373 (L): HA 3.952 3.952 4.437 -0.485 RESID 373 (L): CA 54.000 54.000 56.440 -2.440 RESID 373 (L): CB 39.214 39.214 43.364 -4.150 RESID 373 (L): H 7.160 7.160 7.801 -0.641 RESID 374 (F): N 115.300 115.300 117.519 -2.219 RESID 374 (F): HA 4.925 4.925 4.567 0.358 RESID 374 (F): CA 54.500 54.500 57.780 -3.280 RESID 374 (F): H 8.226 8.226 7.630 0.596 RESID 375 (G): N 111.513 111.513 113.816 -2.303 RESID 375 (G): CA 41.450 41.450 45.151 -3.701 RESID 375 (G): H 8.214 8.214 7.882 0.332 RESID 376 (G): N 99.931 99.931 106.684 -6.753 RESID 376 (G): CA 44.427 44.427 44.584 -0.157 RESID 376 (G): H 7.809 7.809 8.191 -0.382 RESID 377 (V): N 120.948 120.948 119.882 1.066 RESID 377 (V): HA 3.697 3.697 4.128 -0.431 RESID 377 (V): CA 62.352 62.352 59.898 2.454 RESID 377 (V): CB 28.975 28.975 34.626 -5.651 RESID 377 (V): H 8.179 8.179 8.611 -0.432 RESID 378 (V): N 120.500 120.500 118.617 1.883 RESID 378 (V): H 8.721 8.721 8.238 0.483 RESID 379 (Y): N 123.515 123.515 119.357 4.158 RESID 379 (Y): HA 5.329 5.329 4.582 0.747 RESID 379 (Y): CA 54.013 54.013 57.648 -3.635 RESID 379 (Y): H 7.413 7.413 7.424 -0.011 RESID 380 (A): N 129.080 129.080 127.246 1.834 RESID 380 (A): HA 4.854 4.854 4.952 -0.098 RESID 380 (A): CA 47.930 47.930 50.220 -2.290 RESID 380 (A): CB 21.496 21.496 22.472 -0.976 RESID 380 (A): H 8.189 8.189 7.676 0.513 RESID 381 (G): N 108.093 108.093 109.257 -1.164 RESID 381 (G): CA 41.262 41.262 45.167 -3.905 RESID 381 (G): H 8.743 8.743 8.029 0.714 RESID 382 (I): N 123.100 123.100 118.581 4.519 RESID 382 (I): H 8.726 8.726 7.911 0.815 RESID 383 (D): N 129.873 129.873 118.383 11.490 RESID 383 (D): H 8.971 8.971 8.849 0.122 RESID 384 (T): N 110.846 110.846 109.817 1.029 RESID 384 (T): HA 5.063 5.063 4.487 0.576 RESID 384 (T): CA 56.470 56.470 60.762 -4.292 RESID 384 (T): H 8.108 8.108 7.210 0.898 RESID 385 (D): N 122.048 122.048 121.403 0.645 RESID 385 (D): H 8.836 8.836 8.263 0.573 RESID 387 (H): N 120.392 120.392 124.290 -3.898 RESID 387 (H): H 8.312 8.312 8.996 -0.684 RESID 388 (K): N 120.498 120.498 116.411 4.087 RESID 388 (K): HA 3.817 3.817 3.851 -0.034 RESID 388 (K): CA 54.250 54.250 57.422 -3.172 RESID 388 (K): H 8.883 8.883 7.958 0.925 RESID 389 (Y): N 122.538 122.538 116.268 6.270 RESID 389 (Y): H 8.160 8.160 7.703 0.457 RESID 391 (I): N 113.417 113.417 117.845 -4.428 RESID 391 (I): H 7.618 7.618 8.360 -0.742 RESID 392 (G): N 111.945 111.945 113.932 -1.987 RESID 392 (G): CA 42.598 42.598 45.452 -2.854 RESID 392 (G): H 7.930 7.930 8.366 -0.436 RESID 393 (S): N 113.089 113.089 114.931 -1.842 RESID 393 (S): H 7.196 7.196 7.444 -0.247 RESID 394 (G): N 108.600 108.600 107.364 1.236 RESID 394 (G): H 8.746 8.746 8.424 0.322 RESID 395 (R): N 120.260 120.260 124.217 -3.957 RESID 395 (R): HA 5.564 5.564 5.380 0.184 RESID 395 (R): CA 51.600 51.600 56.090 -4.490 RESID 395 (R): H 9.139 9.139 8.167 0.972 RESID 396 (V): N 120.090 120.090 121.808 -1.718 RESID 396 (V): HA 4.788 4.788 4.973 -0.185 RESID 396 (V): CA 58.000 58.000 60.627 -2.627 RESID 396 (V): CB 32.857 32.857 36.616 -3.759 RESID 396 (V): H 8.423 8.423 8.915 -0.492 RESID 397 (T): N 124.606 124.606 120.684 3.922 RESID 397 (T): HA 4.985 4.985 5.579 -0.594 RESID 397 (T): CA 60.002 60.002 61.276 -1.274 RESID 397 (T): CB 67.882 67.882 71.691 -3.808 RESID 397 (T): H 8.805 8.805 8.146 0.659 RESID 398 (F): N 126.100 126.100 122.051 4.049 RESID 398 (F): H 8.785 8.785 8.804 -0.019 RESID 399 (N): N 117.163 117.163 116.887 0.276 RESID 399 (N): HA 4.774 4.774 4.796 -0.022 RESID 399 (N): CA 49.092 49.092 52.956 -3.864 RESID 399 (N): CB 35.667 35.667 39.981 -4.314 RESID 399 (N): H 9.829 9.829 9.105 0.724 RESID 400 (N): N 112.800 112.800 117.415 -4.615 RESID 400 (N): H 7.463 7.463 7.636 -0.173 RESID 402 (R): N 121.748 121.748 120.322 1.426 RESID 402 (R): HA 3.973 3.973 4.143 -0.170 RESID 402 (R): CA 57.435 57.435 58.543 -1.108 RESID 402 (R): CB 26.349 26.349 29.772 -3.423 RESID 402 (R): H 8.229 8.229 7.837 0.392 RESID 403 (S): N 118.948 118.948 115.339 3.609 RESID 403 (S): HA 3.851 3.851 4.492 -0.641 RESID 403 (S): CA 60.250 60.250 61.293 -1.043 RESID 403 (S): H 8.802 8.802 8.202 0.600 RESID 404 (Y): N 119.114 119.114 123.640 -4.526 RESID 404 (Y): HA 3.098 3.098 3.148 -0.050 RESID 404 (Y): CA 57.900 57.900 61.228 -3.328 RESID 404 (Y): H 6.273 6.273 7.647 -1.374 RESID 405 (L): N 118.922 118.922 116.725 2.197 RESID 405 (L): HA 3.601 3.601 3.721 -0.120 RESID 405 (L): CA 54.392 54.392 56.664 -2.272 RESID 405 (L): CB 38.557 38.557 40.854 -2.297 RESID 405 (L): H 8.370 8.370 7.573 0.797 RESID 406 (K): N 121.677 121.677 119.981 1.696 RESID 406 (K): HA 3.770 3.770 3.812 -0.042 RESID 406 (K): CA 56.578 56.578 58.865 -2.287 RESID 406 (K): CB 29.777 29.777 32.160 -2.383 RESID 406 (K): H 8.067 8.067 7.449 0.618 RESID 407 (A): N 124.032 124.032 120.885 3.147 RESID 407 (A): HA 2.489 2.489 4.081 -1.592 RESID 407 (A): CA 51.700 51.700 54.700 -3.000 RESID 407 (A): CB 15.627 15.627 18.479 -2.852 RESID 407 (A): H 7.057 7.057 7.211 -0.154 RESID 408 (V): N 114.114 114.114 111.877 2.237 RESID 408 (V): HA 3.221 3.221 3.766 -0.545 RESID 408 (V): CA 62.780 62.780 64.805 -2.025 RESID 408 (V): CB 28.727 28.727 31.554 -2.827 RESID 408 (V): H 7.564 7.564 7.172 0.392 RESID 409 (S): N 114.964 114.964 112.622 2.342 RESID 409 (S): HA 4.128 4.128 4.329 -0.201 RESID 409 (S): CA 58.000 58.000 57.700 0.300 RESID 409 (S): CB 60.300 60.300 63.325 -3.026 RESID 409 (S): H 7.828 7.828 7.314 0.514 RESID 410 (A): N 124.700 124.700 122.147 2.553 RESID 410 (A): HA 4.186 4.186 3.967 0.219 RESID 410 (A): CA 52.140 52.140 51.929 0.211 RESID 410 (A): CB 16.259 16.259 19.713 -3.454 RESID 410 (A): H 7.578 7.578 7.247 0.331 RESID 411 (A): N 114.795 114.795 123.072 -8.277 RESID 411 (A): HA 3.994 3.994 4.179 -0.185 RESID 411 (A): CA 54.810 54.810 51.130 3.680 RESID 411 (A): CB 16.048 16.048 17.155 -1.107 RESID 411 (A): H 7.303 7.303 7.397 -0.094 RESID 412 (F): N 119.797 119.797 118.935 0.862 RESID 412 (F): HA 5.575 5.575 4.366 1.209 RESID 412 (F): CA 53.941 53.941 56.896 -2.955 RESID 412 (F): H 9.102 9.102 7.266 1.836 RESID 413 (V): N 118.100 118.100 115.056 3.044 RESID 413 (V): CB 33.457 33.457 32.585 0.872 RESID 413 (V): H 8.431 8.431 7.224 1.207 RESID 414 (E): N 128.544 128.544 122.322 6.222 RESID 414 (E): H 9.074 9.074 8.451 0.623 RESID 415 (I): N 130.110 130.110 123.549 6.561 RESID 415 (I): HA 4.744 4.744 3.842 0.902 RESID 415 (I): CA 58.590 58.590 61.663 -3.073 RESID 415 (I): CB 36.879 36.879 38.844 -1.965 RESID 415 (I): H 9.157 9.157 7.499 1.658 RESID 416 (K): N 128.903 128.903 125.637 3.266 RESID 416 (K): HA 4.899 4.899 5.346 -0.447 RESID 416 (K): CA 52.900 52.900 55.223 -2.323 RESID 416 (K): CB 31.429 31.429 36.397 -4.968 RESID 416 (K): H 9.188 9.188 8.038 1.150 RESID 417 (T): N 114.892 114.892 118.421 -3.529 RESID 417 (T): HA 4.975 4.975 4.492 0.483 RESID 417 (T): CA 56.351 56.351 65.397 -9.046 RESID 417 (T): CB 69.511 69.511 69.682 -0.171 RESID 417 (T): H 8.111 8.111 9.107 -0.996 RESID 418 (T): N 112.648 112.648 110.807 1.841 RESID 418 (T): H 8.425 8.425 8.218 0.207 RESID 419 (K): N 117.514 117.514 119.909 -2.395 RESID 419 (K): HA 4.380 4.380 4.731 -0.351 RESID 419 (K): CA 53.052 53.052 55.975 -2.923 RESID 419 (K): CB 31.597 31.597 34.512 -2.915 RESID 419 (K): H 7.434 7.434 8.074 -0.640 RESID 420 (F): N 114.295 114.295 118.631 -4.336 RESID 420 (F): HA 4.786 4.786 4.802 -0.016 RESID 420 (F): CA 54.310 54.310 56.651 -2.341 RESID 420 (F): H 6.846 6.846 7.680 -0.834 RESID 421 (T): N 116.997 116.997 116.111 0.886 RESID 421 (T): HA 5.484 5.484 4.896 0.588 RESID 421 (T): CA 58.181 58.181 59.762 -1.581 RESID 421 (T): CB 68.522 68.522 71.180 -2.658 RESID 421 (T): H 8.457 8.457 7.563 0.894 RESID 422 (K): N 127.338 127.338 121.984 5.354 RESID 422 (K): HA 4.773 4.773 4.501 0.272 RESID 422 (K): CA 51.806 51.806 54.809 -3.003 RESID 422 (K): CB 34.500 34.500 36.049 -1.549 RESID 422 (K): H 9.327 9.327 8.277 1.050 RESID 423 (K): N 129.354 129.354 120.675 8.679 RESID 423 (K): HA 5.247 5.247 4.650 0.597 RESID 423 (K): CA 52.791 52.791 54.822 -2.031 RESID 423 (K): CB 30.057 30.057 36.545 -6.488 RESID 423 (K): H 8.660 8.660 8.280 0.380 RESID 424 (V): N 122.158 122.158 119.428 2.730 RESID 424 (V): H 8.977 8.977 8.398 0.579 RESID 425 (Q): N 123.397 123.397 124.403 -1.006 RESID 425 (Q): H 8.066 8.066 7.979 0.087 RESID 426 (I): N 125.659 125.659 124.566 1.093 RESID 426 (I): CB 36.930 36.930 38.903 -1.972 RESID 426 (I): H 8.556 8.556 8.280 0.276 RESID 427 (D): N 127.578 127.578 128.258 -0.680 RESID 427 (D): HA 5.455 5.455 4.814 0.640 RESID 427 (D): CA 48.983 48.983 51.587 -2.604 RESID 427 (D): CB 42.093 42.093 41.867 0.226 RESID 427 (D): H 9.099 9.099 8.333 0.766 RESID 429 (Y): N 124.600 124.600 123.904 0.696 RESID 429 (Y): H 8.357 8.357 8.715 -0.358 N HA C CA CB H RESID 220 (W): 2.287 -0.932 ----- -0.793 ----- 1.343 RESID 221 (S): 9.368 0.517 ----- -4.945 -4.011 -0.769 RESID 222 (G): 0.624 ----- ----- -4.086 ----- -2.928 RESID 223 (Q): 2.818 -0.225 ----- -3.317 -1.491 -0.688 RESID 224 (L): 2.306 -0.342 ----- -0.926 ----- 0.919 RESID 226 (P): ----- -0.110 ----- -4.166 -3.082 ----- RESID 227 (R): 2.262 ----- ----- ----- -4.617 0.334 RESID 228 (N): 2.454 ----- ----- ----- -3.509 -0.724 RESID 229 (Y): 3.026 ----- ----- ----- ----- 0.221 RESID 232 (P): ----- -0.348 ----- -2.478 ----- ----- RESID 233 (I): 7.604 -0.435 ----- -0.886 -4.380 -0.295 RESID 234 (Y): 5.645 0.386 ----- -3.043 ----- 1.041 RESID 235 (S): -4.101 ----- ----- ----- ----- 0.046 RESID 236 (C): 8.835 -0.143 ----- 1.241 -2.618 0.208 RESID 237 (K): 2.258 -0.770 ----- -2.791 ----- 0.954 RESID 238 (V): 5.474 ----- ----- ----- ----- 0.825 RESID 239 (F): 6.347 ----- ----- ----- ----- -1.442 RESID 240 (L): 1.241 0.142 ----- -3.831 -3.404 -0.450 RESID 241 (G): -1.767 ----- ----- -1.258 ----- 1.587 RESID 242 (G): 8.176 ----- ----- ----- ----- -0.769 RESID 243 (V): -1.795 ----- ----- ----- ----- -0.150 RESID 245 (W): 2.815 ----- ----- ----- ----- 0.555 RESID 246 (D): -2.188 ----- ----- ----- ----- 0.561 RESID 247 (I): 10.157 -0.051 ----- -3.438 ----- -1.006 RESID 248 (T): -4.654 ----- ----- ----- ----- -0.363 RESID 249 (E): -3.120 ----- ----- ----- ----- 0.338 RESID 250 (A): -0.955 -0.193 ----- -2.176 -3.710 0.490 RESID 251 (G): -0.556 ----- ----- ----- ----- -0.551 RESID 252 (L): 7.358 -0.354 ----- -1.385 -2.155 0.434 RESID 253 (V): 2.740 -0.374 ----- 0.199 -2.429 1.335 RESID 254 (N): 2.010 -0.473 ----- -1.092 -4.640 0.882 RESID 255 (T): 2.032 -0.390 ----- 1.665 -3.231 0.163 RESID 256 (F): -2.145 -0.490 ----- 1.415 -2.588 0.374 RESID 257 (R): -0.595 ----- ----- ----- ----- 0.799 RESID 258 (V): -2.216 -0.179 ----- -4.483 -4.503 -1.019 RESID 259 (F): 1.462 ----- ----- ----- ----- -0.574 RESID 260 (G): 2.523 ----- ----- ----- ----- 0.142 RESID 261 (S): 0.009 0.069 ----- -2.716 -2.476 -0.337 RESID 262 (L): -0.030 ----- ----- ----- ----- 0.502 RESID 263 (S): -6.916 ----- ----- ----- -2.446 -0.631 RESID 264 (V): -1.178 ----- ----- ----- -1.169 0.092 RESID 265 (E): -1.884 -0.567 ----- -4.300 -1.659 0.561 RESID 268 (G): 6.269 ----- ----- ----- ----- 2.364 RESID 269 (K): 4.029 ----- ----- ----- ----- 0.006 RESID 270 (D): -5.019 ----- ----- ----- ----- 0.156 RESID 271 (G): -0.712 ----- ----- ----- ----- -0.921 RESID 273 (H): -1.006 ----- ----- ----- ----- 0.455 RESID 275 (R): 0.705 ----- ----- ----- ----- 0.438 RESID 276 (C): -5.778 ----- ----- ----- ----- -0.843 RESID 281 (Y): 1.535 0.493 ----- -3.436 ----- -0.777 RESID 282 (V): -3.898 ----- ----- ----- -1.603 -0.220 RESID 283 (Y): -1.108 ----- ----- ----- ----- 1.203 RESID 284 (L): 6.368 -0.659 ----- -4.313 ----- 0.222 RESID 285 (V): 3.225 -1.005 ----- -2.615 -7.574 0.624 RESID 286 (F): 3.854 -1.395 ----- 0.922 ----- -0.809 RESID 287 (E): -0.198 -0.064 ----- -1.650 ----- -1.100 RESID 288 (L): -4.720 0.477 ----- -3.329 3.272 0.554 RESID 289 (E): 1.656 ----- ----- ----- ----- 0.695 RESID 290 (K): 1.408 -0.246 ----- -2.260 -3.015 -0.011 RESID 291 (S): 1.185 -0.350 ----- -1.451 -3.890 -0.070 RESID 292 (V): -1.934 -1.053 ----- -3.027 -2.800 -1.140 RESID 293 (R): -1.301 -0.631 ----- -1.856 ----- -0.756 RESID 294 (S): 0.709 -0.191 ----- -1.718 -3.318 0.291 RESID 295 (L): 2.549 -1.310 ----- -2.856 ----- -0.342 RESID 296 (L): 3.856 -0.032 ----- -0.913 -4.289 0.474 RESID 297 (Q): 1.893 -0.170 ----- -1.364 -3.968 0.150 RESID 298 (A): -1.199 ----- ----- ----- -2.105 0.096 RESID 299 (C): 0.201 0.420 ----- -1.283 ----- -0.108 RESID 300 (S): 1.874 ----- ----- ----- -2.428 0.570 RESID 301 (H): 1.734 0.029 ----- -4.193 -5.552 -0.049 RESID 302 (D): 3.129 0.004 ----- -3.026 ----- 0.574 RESID 303 (P): ----- -0.223 ----- -1.747 -3.189 ----- RESID 304 (L): -0.827 0.142 ----- -5.232 -3.447 0.537 RESID 305 (S): 8.916 -0.053 ----- -2.159 -4.189 -0.045 RESID 306 (P): ----- -0.343 ----- -2.343 ----- ----- RESID 307 (D): -1.428 ----- ----- ----- -2.867 0.411 RESID 308 (G): 2.638 ----- ----- -1.834 ----- 0.197 RESID 309 (L): 1.877 -0.840 ----- -2.108 -5.172 -0.531 RESID 310 (S): 2.267 ----- ----- ----- -2.180 0.227 RESID 311 (E): 3.153 ----- ----- ----- -3.095 0.507 RESID 312 (Y): 6.440 ----- ----- ----- -2.527 0.691 RESID 313 (Y): 3.471 -0.514 ----- -2.423 ----- -0.378 RESID 314 (F): 5.986 0.600 ----- -1.651 ----- 0.496 RESID 315 (K): 8.745 0.482 ----- -1.146 -4.294 0.784 RESID 316 (M): 3.439 ----- ----- ----- 0.954 0.317 RESID 317 (S): 0.154 ----- ----- ----- -1.030 0.926 RESID 318 (S): 0.901 ----- ----- ----- ----- 0.341 RESID 320 (R): -1.312 ----- ----- ----- ----- 1.233 RESID 321 (M): -5.666 ----- ----- ----- ----- -1.138 RESID 322 (R): -0.917 ----- ----- ----- ----- -0.795 RESID 323 (C): 2.384 ----- ----- ----- -4.145 -0.043 RESID 324 (K): 3.410 ----- ----- ----- ----- 0.591 RESID 325 (E): 8.255 ----- ----- ----- -6.402 0.363 RESID 326 (V): 7.356 ----- ----- ----- -2.225 0.400 RESID 327 (Q): 3.012 ----- ----- ----- ----- 0.761 RESID 328 (V): 3.117 ----- ----- ----- ----- -0.186 RESID 329 (I): 2.765 ----- ----- ----- ----- 1.192 RESID 331 (W): 3.504 0.084 ----- -2.353 ----- 2.178 RESID 332 (V): 5.817 ----- ----- ----- -5.762 0.574 RESID 333 (L): -0.642 0.261 ----- -0.568 -3.195 0.595 RESID 334 (A): -8.535 -0.340 ----- -0.680 -4.553 -0.367 RESID 335 (D): -2.463 -0.041 ----- -1.894 ----- -0.988 RESID 336 (S): 2.018 ----- ----- ----- ----- -0.961 RESID 337 (N): 3.406 0.298 ----- -1.953 -0.090 -0.089 RESID 338 (F): 1.105 ----- ----- ----- ----- 0.565 RESID 339 (V): 6.754 0.282 ----- -3.203 -4.378 0.622 RESID 340 (R): 4.282 -0.343 ----- -1.151 -1.672 -0.616 RESID 341 (S): -2.550 0.176 ----- -3.384 -2.350 -0.329 RESID 345 (R): 5.800 ----- ----- ----- ----- 0.287 RESID 346 (L): 6.998 ----- ----- ----- ----- 0.075 RESID 347 (D): 5.435 ----- ----- ----- 0.048 -0.563 RESID 348 (P): ----- -0.293 ----- -0.743 ----- ----- RESID 349 (S): -0.554 ----- ----- ----- ----- -0.002 RESID 350 (R): -2.504 0.099 ----- -1.972 ----- -0.923 RESID 351 (T): 2.555 0.172 ----- -3.444 -3.748 -0.490 RESID 352 (V): -6.190 0.459 ----- -4.984 ----- 0.675 RESID 353 (F): 4.165 ----- ----- ----- ----- 1.363 RESID 354 (V): ----- -0.099 ----- -2.841 ----- ----- RESID 355 (G): 5.113 ----- ----- -5.503 ----- 0.449 RESID 356 (A): -0.837 -0.162 ----- -4.714 -3.642 -0.303 RESID 357 (L): -1.801 ----- ----- ----- ----- 0.363 RESID 359 (G): 4.732 ----- ----- ----- ----- 0.054 RESID 360 (M): -0.961 -0.477 ----- -0.829 -4.239 1.317 RESID 361 (L): -0.902 ----- ----- ----- -4.189 -0.501 RESID 362 (N): -0.222 ----- ----- ----- ----- -1.211 RESID 363 (A): -3.289 ----- ----- ----- -4.067 -0.353 RESID 364 (E): -0.418 -1.483 ----- -2.499 ----- -0.742 RESID 365 (A): -1.351 -0.697 ----- -2.558 -1.579 -0.322 RESID 366 (L): -2.205 -0.506 ----- -2.758 ----- 0.260 RESID 367 (A): -2.413 -0.235 ----- -2.777 -2.560 0.059 RESID 368 (A): 0.846 -0.337 ----- -2.625 -4.301 0.438 RESID 369 (I): 4.322 -1.703 ----- -3.129 -2.492 -0.519 RESID 370 (L): -4.041 -0.260 ----- -0.602 ----- -0.308 RESID 371 (N): 4.478 -0.523 ----- -0.182 ----- 1.005 RESID 372 (D): 4.690 -0.308 ----- -0.779 ----- 0.733 RESID 373 (L): -4.899 -0.485 ----- -2.440 -4.150 -0.641 RESID 374 (F): -2.219 0.358 ----- -3.280 ----- 0.596 RESID 375 (G): -2.303 ----- ----- -3.701 ----- 0.332 RESID 376 (G): -6.753 ----- ----- -0.157 ----- -0.382 RESID 377 (V): 1.066 -0.431 ----- 2.454 -5.651 -0.432 RESID 378 (V): 1.883 ----- ----- ----- ----- 0.483 RESID 379 (Y): 4.158 0.747 ----- -3.635 ----- -0.011 RESID 380 (A): 1.834 -0.098 ----- -2.290 -0.976 0.513 RESID 381 (G): -1.164 ----- ----- -3.905 ----- 0.714 RESID 382 (I): 4.519 ----- ----- ----- ----- 0.815 RESID 383 (D): 11.490 ----- ----- ----- ----- 0.122 RESID 384 (T): 1.029 0.576 ----- -4.292 ----- 0.898 RESID 385 (D): 0.645 ----- ----- ----- ----- 0.573 RESID 387 (H): -3.898 ----- ----- ----- ----- -0.684 RESID 388 (K): 4.087 -0.034 ----- -3.172 ----- 0.925 RESID 389 (Y): 6.270 ----- ----- ----- ----- 0.457 RESID 391 (I): -4.428 ----- ----- ----- ----- -0.742 RESID 392 (G): -1.987 ----- ----- -2.854 ----- -0.436 RESID 393 (S): -1.842 ----- ----- ----- ----- -0.247 RESID 394 (G): 1.236 ----- ----- ----- ----- 0.322 RESID 395 (R): -3.957 0.184 ----- -4.490 ----- 0.972 RESID 396 (V): -1.718 -0.185 ----- -2.627 -3.759 -0.492 RESID 397 (T): 3.922 -0.594 ----- -1.274 -3.808 0.659 RESID 398 (F): 4.049 ----- ----- ----- ----- -0.019 RESID 399 (N): 0.276 -0.022 ----- -3.864 -4.314 0.724 RESID 400 (N): -4.615 ----- ----- ----- ----- -0.173 RESID 402 (R): 1.426 -0.170 ----- -1.108 -3.423 0.392 RESID 403 (S): 3.609 -0.641 ----- -1.043 ----- 0.600 RESID 404 (Y): -4.526 -0.050 ----- -3.328 ----- -1.374 RESID 405 (L): 2.197 -0.120 ----- -2.272 -2.297 0.797 RESID 406 (K): 1.696 -0.042 ----- -2.287 -2.383 0.618 RESID 407 (A): 3.147 -1.592 ----- -3.000 -2.852 -0.154 RESID 408 (V): 2.237 -0.545 ----- -2.025 -2.827 0.392 RESID 409 (S): 2.342 -0.201 ----- 0.300 -3.026 0.514 RESID 410 (A): 2.553 0.219 ----- 0.211 -3.454 0.331 RESID 411 (A): -8.277 -0.185 ----- 3.680 -1.107 -0.094 RESID 412 (F): 0.862 1.209 ----- -2.955 ----- 1.836 RESID 413 (V): 3.044 ----- ----- ----- 0.872 1.207 RESID 414 (E): 6.222 ----- ----- ----- ----- 0.623 RESID 415 (I): 6.561 0.902 ----- -3.073 -1.965 1.658 RESID 416 (K): 3.266 -0.447 ----- -2.323 -4.968 1.150 RESID 417 (T): -3.529 0.483 ----- -9.046 -0.171 -0.996 RESID 418 (T): 1.841 ----- ----- ----- ----- 0.207 RESID 419 (K): -2.395 -0.351 ----- -2.923 -2.915 -0.640 RESID 420 (F): -4.336 -0.016 ----- -2.341 ----- -0.834 RESID 421 (T): 0.886 0.588 ----- -1.581 -2.658 0.894 RESID 422 (K): 5.354 0.272 ----- -3.003 -1.549 1.050 RESID 423 (K): 8.679 0.597 ----- -2.031 -6.488 0.380 RESID 424 (V): 2.730 ----- ----- ----- ----- 0.579 RESID 425 (Q): -1.006 ----- ----- ----- ----- 0.087 RESID 426 (I): 1.093 ----- ----- ----- -1.972 0.276 RESID 427 (D): -0.680 0.640 ----- -2.604 0.226 0.766 RESID 429 (Y): 0.696 ----- ----- ----- ----- -0.358 DATA CS_STAT_INFO N RMS: 3.977 ppm Count: 183 Average Difference: -1.268 +/- 3.779 ppm DATA CS_STAT_INFO HA RMS: 0.556 ppm Count: 118 Average Difference: 0.169 +/- 0.532 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.857 ppm Count: 110 Average Difference: 2.280 +/- 1.729 ppm DATA CS_STAT_INFO CB RMS: 3.429 ppm Count: 87 Average Difference: 2.966 +/- 1.732 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 183 Average Difference: -0.151 +/- 0.732 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 112.874 5.460 RESID 219 (T): HA 5.384 5.384 4.620 0.764 RESID 219 (T): CA 58.269 58.269 61.311 -3.042 RESID 219 (T): CB 68.806 68.806 70.866 -2.060 RESID 219 (T): H 8.421 8.421 7.947 0.474 RESID 220 (W): N 127.382 127.382 124.478 2.904 RESID 220 (W): HA 3.996 3.996 4.927 -0.931 RESID 220 (W): CA 55.000 55.000 56.780 -1.780 RESID 220 (W): H 9.133 9.133 8.519 0.614 RESID 221 (S): N 122.792 122.792 115.075 7.717 RESID 221 (S): HA 5.120 5.120 4.585 0.535 RESID 221 (S): CA 52.900 52.900 58.040 -5.140 RESID 221 (S): CB 61.927 61.927 65.798 -3.871 RESID 221 (S): H 7.618 7.618 8.458 -0.840 RESID 222 (G): N 110.643 110.643 110.326 0.317 RESID 222 (G): CA 42.152 42.152 46.416 -4.263 RESID 222 (G): H 6.147 6.147 8.962 -2.815 RESID 223 (Q): N 120.048 120.048 117.361 2.687 RESID 223 (Q): HA 4.341 4.341 4.434 -0.093 RESID 223 (Q): CA 51.722 51.722 55.241 -3.519 RESID 223 (Q): CB 27.535 27.535 29.178 -1.643 RESID 223 (Q): H 8.162 8.162 8.682 -0.520 RESID 224 (L): N 125.262 125.262 116.093 9.169 RESID 224 (L): HA 4.482 4.482 5.021 -0.539 RESID 224 (L): CA 50.405 50.405 52.121 -1.716 RESID 224 (L): H 8.665 8.665 8.133 0.532 RESID 226 (P): HA 4.329 4.329 4.587 -0.258 RESID 226 (P): CA 59.760 59.760 63.009 -3.249 RESID 226 (P): CB 29.449 29.449 32.401 -2.952 RESID 227 (R): N 122.698 122.698 120.684 2.014 RESID 227 (R): CB 27.382 27.382 31.851 -4.469 RESID 227 (R): H 8.360 8.360 8.220 0.140 RESID 228 (N): N 121.950 121.950 115.728 6.222 RESID 228 (N): CB 36.648 36.648 37.772 -1.124 RESID 228 (N): H 8.079 8.079 8.600 -0.521 RESID 229 (Y): N 122.445 122.445 116.929 5.516 RESID 229 (Y): H 8.097 8.097 7.564 0.533 RESID 232 (P): HA 4.058 4.058 4.382 -0.324 RESID 232 (P): CA 60.250 60.250 62.760 -2.510 RESID 233 (I): N 121.786 121.786 118.561 3.225 RESID 233 (I): HA 3.912 3.912 4.257 -0.345 RESID 233 (I): CA 57.622 57.622 59.637 -2.015 RESID 233 (I): CB 36.481 36.481 41.797 -5.316 RESID 233 (I): H 7.155 7.155 7.556 -0.401 RESID 234 (Y): N 127.356 127.356 120.465 6.891 RESID 234 (Y): HA 5.236 5.236 4.901 0.335 RESID 234 (Y): CA 55.430 55.430 56.892 -1.462 RESID 234 (Y): H 9.224 9.224 8.384 0.840 RESID 235 (S): N 112.271 112.271 115.528 -3.257 RESID 235 (S): H 8.877 8.877 8.784 0.093 RESID 236 (C): N 124.858 124.858 119.342 5.516 RESID 236 (C): HA 4.248 4.248 4.596 -0.348 RESID 236 (C): CA 59.670 59.670 59.059 0.611 RESID 236 (C): CB 25.062 25.062 26.932 -1.870 RESID 236 (C): H 8.948 8.948 8.566 0.382 RESID 237 (K): N 123.248 123.248 121.634 1.614 RESID 237 (K): HA 4.149 4.149 4.807 -0.658 RESID 237 (K): CA 52.165 52.165 55.253 -3.088 RESID 237 (K): H 8.363 8.363 7.662 0.701 RESID 238 (V): N 124.132 124.132 124.397 -0.265 RESID 238 (V): H 9.080 9.080 7.887 1.193 RESID 239 (F): N 126.834 126.834 124.635 2.199 RESID 239 (F): H 7.575 7.575 8.459 -0.884 RESID 240 (L): N 128.660 128.660 124.438 4.222 RESID 240 (L): HA 5.082 5.082 5.061 0.021 RESID 240 (L): CA 49.530 49.530 53.294 -3.764 RESID 240 (L): CB 41.377 41.377 46.157 -4.780 RESID 240 (L): H 7.990 7.990 7.492 0.498 RESID 241 (G): N 108.701 108.701 110.536 -1.835 RESID 241 (G): CA 42.102 42.102 43.793 -1.691 RESID 241 (G): H 8.998 8.998 8.614 0.384 RESID 242 (G): N 114.200 114.200 107.518 6.682 RESID 242 (G): H 8.149 8.149 8.873 -0.724 RESID 243 (V): N 114.096 114.096 113.890 0.206 RESID 243 (V): H 7.185 7.185 7.363 -0.178 RESID 245 (W): N 122.000 122.000 122.066 -0.066 RESID 245 (W): H 7.841 7.841 7.548 0.293 RESID 246 (D): N 115.729 115.729 116.371 -0.642 RESID 246 (D): H 8.175 8.175 8.531 -0.356 RESID 247 (I): N 123.227 123.227 119.468 3.759 RESID 247 (I): HA 4.173 4.173 4.361 -0.188 RESID 247 (I): CA 56.390 56.390 60.155 -3.765 RESID 247 (I): H 7.183 7.183 7.638 -0.455 RESID 248 (T): N 111.824 111.824 119.533 -7.709 RESID 248 (T): H 7.081 7.081 8.119 -1.038 RESID 249 (E): N 122.568 122.568 124.504 -1.936 RESID 249 (E): H 9.388 9.388 8.915 0.473 RESID 250 (A): N 120.003 120.003 121.229 -1.226 RESID 250 (A): HA 4.114 4.114 4.260 -0.146 RESID 250 (A): CA 52.160 52.160 54.528 -2.368 RESID 250 (A): CB 15.232 15.232 18.488 -3.256 RESID 250 (A): H 8.553 8.553 8.213 0.340 RESID 251 (G): N 106.716 106.716 107.166 -0.450 RESID 251 (G): H 7.876 7.876 8.433 -0.557 RESID 252 (L): N 124.802 124.802 117.780 7.022 RESID 252 (L): HA 4.080 4.080 4.630 -0.550 RESID 252 (L): CA 56.032 56.032 56.955 -0.923 RESID 252 (L): CB 39.480 39.480 41.529 -2.049 RESID 252 (L): H 8.174 8.174 7.710 0.464 RESID 253 (V): N 121.300 121.300 118.899 2.401 RESID 253 (V): HA 3.522 3.522 3.873 -0.351 RESID 253 (V): CA 64.731 64.731 64.593 0.138 RESID 253 (V): CB 28.747 28.747 31.404 -2.657 RESID 253 (V): H 8.880 8.880 7.760 1.120 RESID 254 (N): N 116.340 116.340 116.892 -0.552 RESID 254 (N): HA 4.308 4.308 4.849 -0.541 RESID 254 (N): CA 53.290 53.290 54.835 -1.545 RESID 254 (N): CB 35.320 35.320 39.487 -4.167 RESID 254 (N): H 8.499 8.499 7.808 0.691 RESID 255 (T): N 115.397 115.397 113.527 1.870 RESID 255 (T): HA 3.875 3.875 4.385 -0.510 RESID 255 (T): CA 63.700 63.700 62.831 0.869 RESID 255 (T): CB 66.312 66.312 69.223 -2.911 RESID 255 (T): H 7.574 7.574 7.787 -0.213 RESID 256 (F): N 115.046 115.046 119.194 -4.148 RESID 256 (F): HA 3.912 3.912 4.775 -0.863 RESID 256 (F): CA 57.800 57.800 56.465 1.335 RESID 256 (F): CB 37.757 37.757 40.315 -2.558 RESID 256 (F): H 7.699 7.699 7.512 0.187 RESID 257 (R): N 121.296 121.296 123.370 -2.074 RESID 257 (R): H 8.681 8.681 7.976 0.705 RESID 258 (V): N 116.546 116.546 124.132 -7.586 RESID 258 (V): HA 3.845 3.845 4.062 -0.217 RESID 258 (V): CA 60.390 60.390 60.937 -0.547 RESID 258 (V): CB 27.726 27.726 35.322 -7.596 RESID 258 (V): H 6.883 6.883 8.294 -1.411 RESID 259 (F): N 119.602 119.602 125.142 -5.540 RESID 259 (F): H 7.684 7.684 8.543 -0.859 RESID 260 (G): N 110.406 110.406 107.829 2.577 RESID 260 (G): H 7.697 7.697 7.664 0.033 RESID 261 (S): N 113.212 113.212 115.345 -2.133 RESID 261 (S): HA 4.345 4.345 4.636 -0.291 RESID 261 (S): CA 57.250 57.250 58.169 -0.919 RESID 261 (S): CB 60.450 60.450 64.019 -3.570 RESID 261 (S): H 8.055 8.055 8.527 -0.472 RESID 262 (L): N 123.927 123.927 124.805 -0.878 RESID 262 (L): H 8.198 8.198 8.451 -0.253 RESID 263 (S): N 114.000 114.000 122.085 -8.085 RESID 263 (S): CB 63.076 63.076 66.376 -3.300 RESID 263 (S): H 8.140 8.140 8.304 -0.164 RESID 264 (V): N 120.126 120.126 122.658 -2.532 RESID 264 (V): CB 31.628 31.628 32.807 -1.179 RESID 264 (V): H 8.553 8.553 8.522 0.031 RESID 265 (E): N 123.514 123.514 125.003 -1.489 RESID 265 (E): HA 4.422 4.422 4.802 -0.380 RESID 265 (E): CA 51.700 51.700 55.172 -3.472 RESID 265 (E): CB 31.202 31.202 33.566 -2.364 RESID 265 (E): H 8.861 8.861 8.231 0.630 RESID 268 (G): N 112.592 112.592 107.754 4.838 RESID 268 (G): H 8.896 8.896 7.463 1.433 RESID 269 (K): N 126.481 126.481 119.051 7.430 RESID 269 (K): H 7.894 7.894 7.918 -0.024 RESID 270 (D): N 115.400 115.400 119.101 -3.701 RESID 270 (D): H 8.089 8.089 7.710 0.379 RESID 271 (G): N 109.648 109.648 108.483 1.165 RESID 271 (G): H 7.611 7.611 8.871 -1.260 RESID 273 (H): N 116.400 116.400 119.548 -3.148 RESID 273 (H): H 8.380 8.380 8.819 -0.439 RESID 275 (R): N 119.450 119.450 119.090 0.360 RESID 275 (R): H 8.495 8.495 8.340 0.155 RESID 276 (C): N 117.181 117.181 121.166 -3.985 RESID 276 (C): H 7.753 7.753 8.519 -0.766 RESID 281 (Y): N 116.558 116.558 117.234 -0.676 RESID 281 (Y): HA 5.293 5.293 4.767 0.526 RESID 281 (Y): CA 52.922 52.922 57.087 -4.165 RESID 281 (Y): H 7.075 7.075 8.037 -0.962 RESID 282 (V): N 111.700 111.700 116.332 -4.632 RESID 282 (V): CB 33.442 33.442 34.008 -0.566 RESID 282 (V): H 7.955 7.955 8.956 -1.001 RESID 283 (Y): N 116.199 116.199 120.690 -4.491 RESID 283 (Y): H 8.912 8.912 7.904 1.008 RESID 284 (L): N 120.900 120.900 119.996 0.904 RESID 284 (L): HA 4.508 4.508 4.782 -0.274 RESID 284 (L): CA 49.870 49.870 53.900 -4.030 RESID 284 (L): H 8.668 8.668 8.184 0.484 RESID 285 (V): N 122.632 122.632 122.900 -0.268 RESID 285 (V): HA 4.139 4.139 4.768 -0.629 RESID 285 (V): CA 58.218 58.218 60.220 -2.002 RESID 285 (V): CB 28.092 28.092 35.372 -7.280 RESID 285 (V): H 8.575 8.575 7.897 0.678 RESID 286 (F): N 128.106 128.106 122.595 5.511 RESID 286 (F): HA 4.171 4.171 5.214 -1.043 RESID 286 (F): CA 56.000 56.000 55.091 0.909 RESID 286 (F): H 8.610 8.610 8.597 0.013 RESID 287 (E): N 119.800 119.800 120.020 -0.220 RESID 287 (E): HA 4.090 4.090 4.614 -0.524 RESID 287 (E): CA 56.142 56.142 56.273 -0.131 RESID 287 (E): H 7.854 7.854 8.757 -0.903 RESID 288 (L): N 116.900 116.900 120.061 -3.161 RESID 288 (L): HA 4.818 4.818 4.375 0.443 RESID 288 (L): CA 50.210 50.210 53.108 -2.898 RESID 288 (L): CB 42.609 42.609 40.501 2.108 RESID 288 (L): H 8.291 8.291 7.073 1.218 RESID 289 (E): N 126.644 126.644 126.170 0.474 RESID 289 (E): H 8.656 8.656 8.801 -0.145 RESID 290 (K): N 117.548 117.548 117.701 -0.153 RESID 290 (K): HA 3.893 3.893 4.072 -0.179 RESID 290 (K): CA 56.357 56.357 58.854 -2.497 RESID 290 (K): CB 28.819 28.819 31.479 -2.659 RESID 290 (K): H 8.275 8.275 8.461 -0.186 RESID 291 (S): N 116.897 116.897 115.249 1.648 RESID 291 (S): HA 4.131 4.131 4.262 -0.131 RESID 291 (S): CA 58.695 58.695 60.651 -1.956 RESID 291 (S): CB 59.914 59.914 62.677 -2.763 RESID 291 (S): H 7.528 7.528 7.466 0.062 RESID 292 (V): N 121.084 121.084 122.383 -1.299 RESID 292 (V): HA 2.700 2.700 3.798 -1.098 RESID 292 (V): CA 63.529 63.529 66.585 -3.057 RESID 292 (V): CB 28.669 28.669 31.733 -3.063 RESID 292 (V): H 7.042 7.042 7.382 -0.340 RESID 293 (R): N 116.900 116.900 118.303 -1.403 RESID 293 (R): HA 3.499 3.499 3.979 -0.480 RESID 293 (R): CA 56.970 56.970 59.104 -2.134 RESID 293 (R): H 6.876 6.876 8.225 -1.349 RESID 294 (S): N 116.148 116.148 115.203 0.945 RESID 294 (S): HA 4.063 4.063 4.255 -0.192 RESID 294 (S): CA 59.337 59.337 61.309 -1.972 RESID 294 (S): CB 59.642 59.642 62.872 -3.230 RESID 294 (S): H 7.923 7.923 7.325 0.598 RESID 295 (L): N 125.448 125.448 119.369 6.079 RESID 295 (L): HA 2.742 2.742 4.250 -1.508 RESID 295 (L): CA 54.698 54.698 56.764 -2.066 RESID 295 (L): H 7.576 7.576 7.595 -0.019 RESID 296 (L): N 118.225 118.225 118.792 -0.567 RESID 296 (L): HA 3.675 3.675 3.060 0.615 RESID 296 (L): CA 55.348 55.348 56.211 -0.863 RESID 296 (L): CB 37.108 37.108 41.548 -4.440 RESID 296 (L): H 7.953 7.953 7.674 0.279 RESID 297 (Q): N 117.315 117.315 116.079 1.236 RESID 297 (Q): HA 4.134 4.134 4.445 -0.311 RESID 297 (Q): CA 55.191 55.191 55.967 -0.776 RESID 297 (Q): CB 25.770 25.770 29.796 -4.026 RESID 297 (Q): H 7.536 7.536 7.374 0.162 RESID 298 (A): N 121.536 121.536 121.419 0.117 RESID 298 (A): CB 17.410 17.410 20.313 -2.903 RESID 298 (A): H 7.551 7.551 7.603 -0.052 RESID 299 (C): N 117.653 117.653 119.552 -1.899 RESID 299 (C): HA 4.925 4.925 4.256 0.669 RESID 299 (C): CA 58.130 58.130 60.236 -2.106 RESID 299 (C): H 7.363 7.363 7.517 -0.154 RESID 300 (S): N 117.954 117.954 117.066 0.888 RESID 300 (S): CB 61.684 61.684 64.310 -2.626 RESID 300 (S): H 9.465 9.465 8.648 0.817 RESID 301 (H): N 121.011 121.011 117.939 3.072 RESID 301 (H): HA 5.190 5.190 4.245 0.945 RESID 301 (H): CA 51.525 51.525 57.839 -6.314 RESID 301 (H): CB 28.152 28.152 29.760 -1.608 RESID 301 (H): H 8.473 8.473 8.457 0.016 RESID 302 (D): N 125.100 125.100 121.268 3.832 RESID 302 (D): HA 4.946 4.946 5.023 -0.077 RESID 302 (D): CA 48.400 48.400 52.001 -3.600 RESID 302 (D): H 8.563 8.563 7.896 0.667 RESID 303 (P): HA 4.367 4.367 3.856 0.511 RESID 303 (P): CA 60.848 60.848 64.683 -3.835 RESID 303 (P): CB 29.155 29.155 32.359 -3.204 RESID 304 (L): N 120.422 120.422 112.204 8.218 RESID 304 (L): HA 4.338 4.338 5.445 -1.107 RESID 304 (L): CA 51.870 51.870 53.257 -1.387 RESID 304 (L): CB 38.919 38.919 44.902 -5.983 RESID 304 (L): H 8.175 8.175 7.458 0.717 RESID 305 (S): N 117.246 117.246 114.815 2.431 RESID 305 (S): HA 4.715 4.715 4.959 -0.244 RESID 305 (S): CA 53.348 53.348 56.371 -3.023 RESID 305 (S): CB 60.952 60.952 65.871 -4.919 RESID 305 (S): H 7.623 7.623 7.978 -0.355 RESID 306 (P): HA 4.383 4.383 4.281 0.102 RESID 306 (P): CA 61.600 61.600 64.615 -3.015 RESID 307 (D): N 117.600 117.600 114.966 2.634 RESID 307 (D): CB 38.085 38.085 40.452 -2.366 RESID 307 (D): H 8.037 8.037 8.290 -0.253 RESID 308 (G): N 108.884 108.884 107.968 0.916 RESID 308 (G): CA 43.457 43.457 45.138 -1.681 RESID 308 (G): H 8.048 8.048 7.811 0.237 RESID 309 (L): N 121.171 121.171 120.516 0.655 RESID 309 (L): HA 4.274 4.274 4.384 -0.110 RESID 309 (L): CA 52.332 52.332 55.592 -3.260 RESID 309 (L): CB 39.307 39.307 43.137 -3.830 RESID 309 (L): H 7.784 7.784 7.605 0.179 RESID 310 (S): N 116.539 116.539 119.832 -3.293 RESID 310 (S): CB 61.110 61.110 63.731 -2.621 RESID 310 (S): H 8.113 8.113 8.529 -0.416 RESID 311 (E): N 122.500 122.500 121.874 0.626 RESID 311 (E): CB 29.670 29.670 34.316 -4.646 RESID 311 (E): H 8.009 8.009 7.845 0.164 RESID 312 (Y): N 123.100 123.100 118.565 4.535 RESID 312 (Y): CB 37.665 37.665 42.361 -4.696 RESID 312 (Y): H 8.748 8.748 8.287 0.461 RESID 313 (Y): N 119.730 119.730 118.628 1.102 RESID 313 (Y): HA 5.123 5.123 5.636 -0.513 RESID 313 (Y): CA 54.449 54.449 56.827 -2.378 RESID 313 (Y): H 8.811 8.811 8.392 0.419 RESID 314 (F): N 126.002 126.002 119.454 6.548 RESID 314 (F): HA 5.620 5.620 4.913 0.707 RESID 314 (F): CA 54.201 54.201 56.761 -2.560 RESID 314 (F): H 9.727 9.727 9.224 0.503 RESID 315 (K): N 127.309 127.309 117.963 9.346 RESID 315 (K): HA 4.969 4.969 4.542 0.427 RESID 315 (K): CA 54.109 54.109 54.617 -0.508 RESID 315 (K): CB 30.222 30.222 34.417 -4.195 RESID 315 (K): H 7.469 7.469 6.755 0.714 RESID 316 (M): N 121.800 121.800 120.279 1.521 RESID 316 (M): CB 33.995 33.995 33.202 0.793 RESID 316 (M): H 8.817 8.817 8.753 0.064 RESID 317 (S): N 115.618 115.618 112.821 2.797 RESID 317 (S): CB 63.152 63.152 64.584 -1.432 RESID 317 (S): H 8.276 8.276 7.807 0.469 RESID 318 (S): N 119.200 119.200 116.940 2.260 RESID 318 (S): H 8.840 8.840 8.538 0.302 RESID 320 (R): N 116.202 116.202 116.968 -0.766 RESID 320 (R): H 8.697 8.697 7.660 1.037 RESID 321 (M): N 119.706 119.706 117.334 2.372 RESID 321 (M): H 7.721 7.721 7.573 0.148 RESID 322 (R): N 123.600 123.600 121.209 2.391 RESID 322 (R): H 8.328 8.328 8.670 -0.342 RESID 323 (C): N 119.548 119.548 116.853 2.695 RESID 323 (C): CB 24.335 24.335 29.347 -5.012 RESID 323 (C): H 8.367 8.367 7.770 0.597 RESID 324 (K): N 126.978 126.978 121.408 5.570 RESID 324 (K): H 8.793 8.793 7.971 0.822 RESID 325 (E): N 127.285 127.285 119.514 7.771 RESID 325 (E): CB 27.389 27.389 33.282 -5.893 RESID 325 (E): H 8.719 8.719 8.677 0.042 RESID 326 (V): N 125.033 125.033 118.069 6.964 RESID 326 (V): CB 30.757 30.757 33.718 -2.961 RESID 326 (V): H 9.116 9.116 8.831 0.285 RESID 327 (Q): N 127.269 127.269 120.653 6.616 RESID 327 (Q): H 9.029 9.029 8.364 0.665 RESID 328 (V): N 129.617 129.617 119.351 10.266 RESID 328 (V): H 8.508 8.508 8.698 -0.190 RESID 329 (I): N 128.097 128.097 122.451 5.646 RESID 329 (I): H 9.663 9.663 8.069 1.594 RESID 331 (W): N 123.064 123.064 120.177 2.887 RESID 331 (W): HA 5.046 5.046 5.032 0.014 RESID 331 (W): CA 53.750 53.750 55.412 -1.662 RESID 331 (W): H 10.482 10.482 8.211 2.271 RESID 332 (V): N 129.373 129.373 124.923 4.450 RESID 332 (V): CB 29.625 29.625 32.202 -2.577 RESID 332 (V): H 8.063 8.063 7.874 0.189 RESID 333 (L): N 125.700 125.700 123.865 1.835 RESID 333 (L): HA 4.261 4.261 4.407 -0.146 RESID 333 (L): CA 55.470 55.470 53.854 1.616 RESID 333 (L): CB 37.775 37.775 42.683 -4.908 RESID 333 (L): H 8.566 8.566 8.054 0.512 RESID 334 (A): N 120.005 120.005 119.521 0.484 RESID 334 (A): HA 4.200 4.200 4.041 0.159 RESID 334 (A): CA 51.110 51.110 53.465 -2.355 RESID 334 (A): CB 16.167 16.167 17.572 -1.405 RESID 334 (A): H 7.826 7.826 8.622 -0.796 RESID 335 (D): N 117.195 117.195 118.746 -1.551 RESID 335 (D): HA 4.846 4.846 4.693 0.153 RESID 335 (D): CA 52.488 52.488 52.533 -0.045 RESID 335 (D): H 7.861 7.861 7.671 0.190 RESID 336 (S): N 113.040 113.040 111.219 1.821 RESID 336 (S): H 7.853 7.853 8.780 -0.927 RESID 337 (N): N 118.343 118.343 117.792 0.551 RESID 337 (N): HA 5.330 5.330 4.947 0.383 RESID 337 (N): CA 50.805 50.805 53.342 -2.537 RESID 337 (N): CB 41.407 41.407 40.004 1.403 RESID 337 (N): H 7.525 7.525 7.657 -0.132 RESID 338 (F): N 122.448 122.448 125.697 -3.249 RESID 338 (F): H 8.724 8.724 8.793 -0.069 RESID 339 (V): N 126.881 126.881 122.745 4.136 RESID 339 (V): HA 4.195 4.195 4.057 0.138 RESID 339 (V): CA 57.661 57.661 60.847 -3.186 RESID 339 (V): CB 30.345 30.345 35.055 -4.710 RESID 339 (V): H 7.794 7.794 7.508 0.286 RESID 340 (R): N 126.400 126.400 121.509 4.891 RESID 340 (R): HA 3.899 3.899 4.196 -0.297 RESID 340 (R): CA 54.569 54.569 56.774 -2.205 RESID 340 (R): CB 28.289 28.289 30.264 -1.975 RESID 340 (R): H 7.833 7.833 8.443 -0.610 RESID 341 (S): N 112.478 112.478 115.203 -2.725 RESID 341 (S): HA 4.907 4.907 4.765 0.142 RESID 341 (S): CA 52.023 52.023 55.244 -3.221 RESID 341 (S): CB 61.610 61.610 65.072 -3.462 RESID 341 (S): H 7.537 7.537 7.362 0.175 RESID 345 (R): N 122.576 122.576 120.398 2.178 RESID 345 (R): H 8.180 8.180 7.936 0.244 RESID 346 (L): N 126.176 126.176 123.410 2.766 RESID 346 (L): H 8.411 8.411 8.532 -0.121 RESID 347 (D): N 124.937 124.937 120.284 4.653 RESID 347 (D): CB 39.757 39.757 41.632 -1.875 RESID 347 (D): H 7.634 7.634 8.440 -0.806 RESID 348 (P): HA 4.120 4.120 4.602 -0.482 RESID 348 (P): CA 62.360 62.360 63.501 -1.141 RESID 349 (S): N 113.720 113.720 116.526 -2.806 RESID 349 (S): H 8.389 8.389 8.655 -0.266 RESID 350 (R): N 120.114 120.114 119.587 0.527 RESID 350 (R): HA 3.772 3.772 4.675 -0.903 RESID 350 (R): CA 51.939 51.939 55.074 -3.135 RESID 350 (R): H 7.306 7.306 8.162 -0.856 RESID 351 (T): N 118.442 118.442 114.250 4.192 RESID 351 (T): HA 5.619 5.619 5.644 -0.025 RESID 351 (T): CA 58.642 58.642 60.724 -2.083 RESID 351 (T): CB 67.600 67.600 70.862 -3.262 RESID 351 (T): H 7.276 7.276 8.311 -1.035 RESID 352 (V): N 118.248 118.248 122.716 -4.468 RESID 352 (V): HA 5.175 5.175 4.661 0.514 RESID 352 (V): CA 55.892 55.892 60.707 -4.815 RESID 352 (V): H 9.495 9.495 8.223 1.272 RESID 353 (F): N 124.616 124.616 124.374 0.242 RESID 353 (F): H 9.381 9.381 8.233 1.148 RESID 354 (V): HA 5.104 5.104 4.978 0.126 RESID 354 (V): CA 56.543 56.543 59.072 -2.529 RESID 355 (G): N 112.710 112.710 108.492 4.218 RESID 355 (G): CA 40.406 40.406 43.593 -3.187 RESID 355 (G): H 9.012 9.012 8.058 0.954 RESID 356 (A): N 119.300 119.300 123.962 -4.662 RESID 356 (A): HA 3.959 3.959 4.765 -0.806 RESID 356 (A): CA 49.400 49.400 51.546 -2.146 RESID 356 (A): CB 14.300 14.300 19.733 -5.433 RESID 356 (A): H 7.998 7.998 8.492 -0.494 RESID 357 (L): N 114.800 114.800 113.155 1.645 RESID 357 (L): H 7.962 7.962 8.130 -0.168 RESID 359 (G): N 114.952 114.952 108.161 6.791 RESID 359 (G): H 7.556 7.556 8.796 -1.240 RESID 360 (M): N 119.359 119.359 116.173 3.186 RESID 360 (M): HA 4.337 4.337 4.540 -0.203 RESID 360 (M): CA 53.752 53.752 54.377 -0.625 RESID 360 (M): CB 30.409 30.409 34.552 -4.143 RESID 360 (M): H 9.692 9.692 7.547 2.145 RESID 361 (L): N 119.186 119.186 120.479 -1.293 RESID 361 (L): CB 39.539 39.539 46.349 -6.810 RESID 361 (L): H 7.633 7.633 7.876 -0.243 RESID 362 (N): N 117.597 117.597 117.170 0.427 RESID 362 (N): H 7.218 7.218 8.215 -0.997 RESID 363 (A): N 122.151 122.151 125.937 -3.786 RESID 363 (A): CB 14.887 14.887 19.003 -4.117 RESID 363 (A): H 8.429 8.429 8.886 -0.457 RESID 364 (E): N 119.550 119.550 119.165 0.385 RESID 364 (E): HA 2.838 2.838 4.035 -1.197 RESID 364 (E): CA 56.330 56.330 59.122 -2.792 RESID 364 (E): H 8.265 8.265 8.469 -0.204 RESID 365 (A): N 121.100 121.100 121.594 -0.494 RESID 365 (A): HA 3.615 3.615 4.235 -0.620 RESID 365 (A): CA 52.070 52.070 54.795 -2.725 RESID 365 (A): CB 16.505 16.505 18.414 -1.909 RESID 365 (A): H 7.903 7.903 7.852 0.051 RESID 366 (L): N 118.209 118.209 120.093 -1.884 RESID 366 (L): HA 3.612 3.612 4.048 -0.436 RESID 366 (L): CA 54.908 54.908 57.478 -2.570 RESID 366 (L): H 7.925 7.925 7.623 0.302 RESID 367 (A): N 117.850 117.850 120.610 -2.760 RESID 367 (A): HA 3.609 3.609 3.999 -0.390 RESID 367 (A): CA 52.150 52.150 54.937 -2.787 RESID 367 (A): CB 15.657 15.657 18.183 -2.526 RESID 367 (A): H 8.063 8.063 8.077 -0.014 RESID 368 (A): N 121.249 121.249 121.198 0.051 RESID 368 (A): HA 3.794 3.794 4.131 -0.337 RESID 368 (A): CA 52.158 52.158 55.111 -2.953 RESID 368 (A): CB 14.928 14.928 18.937 -4.009 RESID 368 (A): H 7.859 7.859 7.425 0.434 RESID 369 (I): N 119.144 119.144 115.232 3.912 RESID 369 (I): HA 2.418 2.418 4.242 -1.824 RESID 369 (I): CA 61.692 61.692 64.838 -3.146 RESID 369 (I): CB 35.390 35.390 37.840 -2.450 RESID 369 (I): H 7.882 7.882 8.100 -0.218 RESID 370 (L): N 116.000 116.000 120.170 -4.170 RESID 370 (L): HA 4.026 4.026 4.217 -0.191 RESID 370 (L): CA 56.252 56.252 56.767 -0.515 RESID 370 (L): H 7.531 7.531 7.939 -0.408 RESID 371 (N): N 121.900 121.900 118.191 3.709 RESID 371 (N): HA 4.272 4.272 4.542 -0.270 RESID 371 (N): CA 54.920 54.920 55.944 -1.024 RESID 371 (N): H 8.794 8.794 7.821 0.973 RESID 372 (D): N 122.226 122.226 118.242 3.984 RESID 372 (D): HA 4.380 4.380 4.565 -0.185 RESID 372 (D): CA 54.500 54.500 55.564 -1.064 RESID 372 (D): H 8.433 8.433 7.647 0.786 RESID 373 (L): N 116.136 116.136 120.626 -4.490 RESID 373 (L): HA 3.952 3.952 4.374 -0.422 RESID 373 (L): CA 54.000 54.000 56.979 -2.979 RESID 373 (L): CB 39.214 39.214 42.630 -3.416 RESID 373 (L): H 7.160 7.160 7.967 -0.807 RESID 374 (F): N 115.300 115.300 114.658 0.642 RESID 374 (F): HA 4.925 4.925 4.515 0.410 RESID 374 (F): CA 54.500 54.500 58.226 -3.726 RESID 374 (F): H 8.226 8.226 7.858 0.368 RESID 375 (G): N 111.513 111.513 109.390 2.123 RESID 375 (G): CA 41.450 41.450 45.511 -4.061 RESID 375 (G): H 8.214 8.214 8.314 -0.100 RESID 376 (G): N 99.931 99.931 106.191 -6.260 RESID 376 (G): CA 44.427 44.427 45.557 -1.130 RESID 376 (G): H 7.809 7.809 8.673 -0.864 RESID 377 (V): N 120.948 120.948 119.964 0.984 RESID 377 (V): HA 3.697 3.697 3.704 -0.007 RESID 377 (V): CA 62.352 62.352 62.880 -0.528 RESID 377 (V): CB 28.975 28.975 32.344 -3.369 RESID 377 (V): H 8.179 8.179 7.452 0.727 RESID 378 (V): N 120.500 120.500 117.153 3.347 RESID 378 (V): H 8.721 8.721 8.571 0.150 RESID 379 (Y): N 123.515 123.515 119.046 4.469 RESID 379 (Y): HA 5.329 5.329 4.691 0.638 RESID 379 (Y): CA 54.013 54.013 57.827 -3.814 RESID 379 (Y): H 7.413 7.413 7.516 -0.103 RESID 380 (A): N 129.080 129.080 124.599 4.481 RESID 380 (A): HA 4.854 4.854 5.016 -0.162 RESID 380 (A): CA 47.930 47.930 49.918 -1.988 RESID 380 (A): CB 21.496 21.496 22.880 -1.383 RESID 380 (A): H 8.189 8.189 7.489 0.700 RESID 381 (G): N 108.093 108.093 105.090 3.003 RESID 381 (G): CA 41.262 41.262 45.488 -4.226 RESID 381 (G): H 8.743 8.743 7.907 0.836 RESID 382 (I): N 123.100 123.100 120.265 2.835 RESID 382 (I): H 8.726 8.726 8.716 0.010 RESID 383 (D): N 129.873 129.873 125.506 4.367 RESID 383 (D): H 8.971 8.971 8.880 0.091 RESID 384 (T): N 110.846 110.846 117.491 -6.645 RESID 384 (T): HA 5.063 5.063 4.254 0.809 RESID 384 (T): CA 56.470 56.470 60.812 -4.343 RESID 384 (T): H 8.108 8.108 8.472 -0.364 RESID 385 (D): N 122.048 122.048 120.242 1.806 RESID 385 (D): H 8.836 8.836 8.327 0.509 RESID 387 (H): N 120.392 120.392 116.439 3.953 RESID 387 (H): H 8.312 8.312 9.030 -0.718 RESID 388 (K): N 120.498 120.498 117.894 2.604 RESID 388 (K): HA 3.817 3.817 4.570 -0.753 RESID 388 (K): CA 54.250 54.250 56.089 -1.839 RESID 388 (K): H 8.883 8.883 9.137 -0.254 RESID 389 (Y): N 122.538 122.538 118.360 4.178 RESID 389 (Y): H 8.160 8.160 8.238 -0.078 RESID 391 (I): N 113.417 113.417 115.961 -2.544 RESID 391 (I): H 7.618 7.618 7.891 -0.273 RESID 392 (G): N 111.945 111.945 113.347 -1.402 RESID 392 (G): CA 42.598 42.598 45.074 -2.476 RESID 392 (G): H 7.930 7.930 8.406 -0.476 RESID 393 (S): N 113.089 113.089 114.888 -1.799 RESID 393 (S): H 7.196 7.196 7.554 -0.358 RESID 394 (G): N 108.600 108.600 108.205 0.395 RESID 394 (G): H 8.746 8.746 8.189 0.557 RESID 395 (R): N 120.260 120.260 121.141 -0.881 RESID 395 (R): HA 5.564 5.564 5.767 -0.203 RESID 395 (R): CA 51.600 51.600 54.241 -2.641 RESID 395 (R): H 9.139 9.139 8.904 0.235 RESID 396 (V): N 120.090 120.090 119.046 1.044 RESID 396 (V): HA 4.788 4.788 4.907 -0.119 RESID 396 (V): CA 58.000 58.000 60.312 -2.312 RESID 396 (V): CB 32.857 32.857 35.605 -2.748 RESID 396 (V): H 8.423 8.423 8.380 0.043 RESID 397 (T): N 124.606 124.606 119.935 4.671 RESID 397 (T): HA 4.985 4.985 5.383 -0.398 RESID 397 (T): CA 60.002 60.002 61.414 -1.412 RESID 397 (T): CB 67.882 67.882 72.368 -4.486 RESID 397 (T): H 8.805 8.805 8.567 0.238 RESID 398 (F): N 126.100 126.100 122.103 3.997 RESID 398 (F): H 8.785 8.785 8.450 0.335 RESID 399 (N): N 117.163 117.163 117.615 -0.452 RESID 399 (N): HA 4.774 4.774 4.809 -0.035 RESID 399 (N): CA 49.092 49.092 53.779 -4.687 RESID 399 (N): CB 35.667 35.667 40.009 -4.342 RESID 399 (N): H 9.829 9.829 8.818 1.011 RESID 400 (N): N 112.800 112.800 116.513 -3.713 RESID 400 (N): H 7.463 7.463 7.720 -0.257 RESID 402 (R): N 121.748 121.748 118.824 2.924 RESID 402 (R): HA 3.973 3.973 4.110 -0.137 RESID 402 (R): CA 57.435 57.435 58.711 -1.276 RESID 402 (R): CB 26.349 26.349 29.480 -3.131 RESID 402 (R): H 8.229 8.229 7.809 0.420 RESID 403 (S): N 118.948 118.948 113.801 5.147 RESID 403 (S): HA 3.851 3.851 4.104 -0.253 RESID 403 (S): CA 60.250 60.250 60.147 0.103 RESID 403 (S): H 8.802 8.802 8.136 0.666 RESID 404 (Y): N 119.114 119.114 124.090 -4.976 RESID 404 (Y): HA 3.098 3.098 2.672 0.426 RESID 404 (Y): CA 57.900 57.900 61.441 -3.541 RESID 404 (Y): H 6.273 6.273 7.162 -0.889 RESID 405 (L): N 118.922 118.922 115.359 3.563 RESID 405 (L): HA 3.601 3.601 4.245 -0.644 RESID 405 (L): CA 54.392 54.392 55.811 -1.419 RESID 405 (L): CB 38.557 38.557 40.894 -2.337 RESID 405 (L): H 8.370 8.370 7.487 0.883 RESID 406 (K): N 121.677 121.677 119.648 2.029 RESID 406 (K): HA 3.770 3.770 3.868 -0.098 RESID 406 (K): CA 56.578 56.578 58.681 -2.103 RESID 406 (K): CB 29.777 29.777 31.458 -1.681 RESID 406 (K): H 8.067 8.067 7.379 0.688 RESID 407 (A): N 124.032 124.032 120.762 3.270 RESID 407 (A): HA 2.489 2.489 4.053 -1.564 RESID 407 (A): CA 51.700 51.700 54.626 -2.926 RESID 407 (A): CB 15.627 15.627 18.826 -3.199 RESID 407 (A): H 7.057 7.057 6.911 0.146 RESID 408 (V): N 114.114 114.114 114.708 -0.594 RESID 408 (V): HA 3.221 3.221 3.852 -0.631 RESID 408 (V): CA 62.780 62.780 63.567 -0.787 RESID 408 (V): CB 28.727 28.727 31.940 -3.213 RESID 408 (V): H 7.564 7.564 7.172 0.392 RESID 409 (S): N 114.964 114.964 111.646 3.318 RESID 409 (S): HA 4.128 4.128 4.567 -0.439 RESID 409 (S): CA 58.000 58.000 57.826 0.174 RESID 409 (S): CB 60.300 60.300 64.690 -4.390 RESID 409 (S): H 7.828 7.828 7.325 0.503 RESID 410 (A): N 124.700 124.700 122.668 2.032 RESID 410 (A): HA 4.186 4.186 4.525 -0.339 RESID 410 (A): CA 52.140 52.140 51.401 0.739 RESID 410 (A): CB 16.259 16.259 20.060 -3.801 RESID 410 (A): H 7.578 7.578 7.471 0.107 RESID 411 (A): N 114.795 114.795 122.987 -8.192 RESID 411 (A): HA 3.994 3.994 4.267 -0.273 RESID 411 (A): CA 54.810 54.810 52.032 2.778 RESID 411 (A): CB 16.048 16.048 19.269 -3.221 RESID 411 (A): H 7.303 7.303 7.252 0.051 RESID 412 (F): N 119.797 119.797 121.155 -1.358 RESID 412 (F): HA 5.575 5.575 4.747 0.829 RESID 412 (F): CA 53.941 53.941 55.987 -2.046 RESID 412 (F): H 9.102 9.102 7.789 1.313 RESID 413 (V): N 118.100 118.100 121.619 -3.519 RESID 413 (V): CB 33.457 33.457 32.792 0.665 RESID 413 (V): H 8.431 8.431 7.191 1.240 RESID 414 (E): N 128.544 128.544 126.627 1.917 RESID 414 (E): H 9.074 9.074 8.305 0.769 RESID 415 (I): N 130.110 130.110 124.164 5.946 RESID 415 (I): HA 4.744 4.744 4.606 0.138 RESID 415 (I): CA 58.590 58.590 59.698 -1.108 RESID 415 (I): CB 36.879 36.879 42.109 -5.230 RESID 415 (I): H 9.157 9.157 8.485 0.672 RESID 416 (K): N 128.903 128.903 122.388 6.515 RESID 416 (K): HA 4.899 4.899 5.577 -0.678 RESID 416 (K): CA 52.900 52.900 54.749 -1.849 RESID 416 (K): CB 31.429 31.429 36.992 -5.563 RESID 416 (K): H 9.188 9.188 8.411 0.777 RESID 417 (T): N 114.892 114.892 114.376 0.516 RESID 417 (T): HA 4.975 4.975 4.587 0.388 RESID 417 (T): CA 56.351 56.351 63.686 -7.335 RESID 417 (T): CB 69.511 69.511 69.928 -0.417 RESID 417 (T): H 8.111 8.111 8.696 -0.585 RESID 418 (T): N 112.648 112.648 115.425 -2.777 RESID 418 (T): H 8.425 8.425 7.958 0.467 RESID 419 (K): N 117.514 117.514 120.507 -2.993 RESID 419 (K): HA 4.380 4.380 4.149 0.231 RESID 419 (K): CA 53.052 53.052 57.472 -4.420 RESID 419 (K): CB 31.597 31.597 30.352 1.245 RESID 419 (K): H 7.434 7.434 8.480 -1.046 RESID 420 (F): N 114.295 114.295 117.984 -3.689 RESID 420 (F): HA 4.786 4.786 4.878 -0.092 RESID 420 (F): CA 54.310 54.310 56.044 -1.734 RESID 420 (F): H 6.846 6.846 7.528 -0.682 RESID 421 (T): N 116.997 116.997 114.043 2.954 RESID 421 (T): HA 5.484 5.484 5.106 0.378 RESID 421 (T): CA 58.181 58.181 59.453 -1.272 RESID 421 (T): CB 68.522 68.522 71.164 -2.642 RESID 421 (T): H 8.457 8.457 7.788 0.669 RESID 422 (K): N 127.338 127.338 121.900 5.438 RESID 422 (K): HA 4.773 4.773 4.544 0.229 RESID 422 (K): CA 51.806 51.806 54.910 -3.104 RESID 422 (K): CB 34.500 34.500 36.178 -1.678 RESID 422 (K): H 9.327 9.327 8.618 0.709 RESID 423 (K): N 129.354 129.354 121.887 7.467 RESID 423 (K): HA 5.247 5.247 4.719 0.528 RESID 423 (K): CA 52.791 52.791 54.632 -1.841 RESID 423 (K): CB 30.057 30.057 36.658 -6.601 RESID 423 (K): H 8.660 8.660 7.979 0.681 RESID 424 (V): N 122.158 122.158 119.307 2.851 RESID 424 (V): H 8.977 8.977 8.517 0.460 RESID 425 (Q): N 123.397 123.397 125.367 -1.970 RESID 425 (Q): H 8.066 8.066 7.865 0.201 RESID 426 (I): N 125.659 125.659 124.285 1.374 RESID 426 (I): CB 36.930 36.930 39.496 -2.566 RESID 426 (I): H 8.556 8.556 8.355 0.201 RESID 427 (D): N 127.578 127.578 127.239 0.339 RESID 427 (D): HA 5.455 5.455 4.911 0.544 RESID 427 (D): CA 48.983 48.983 51.896 -2.913 RESID 427 (D): CB 42.093 42.093 43.323 -1.230 RESID 427 (D): H 9.099 9.099 8.261 0.838 RESID 429 (Y): N 124.600 124.600 124.502 0.098 RESID 429 (Y): H 8.357 8.357 8.436 -0.079 N HA C CA CB H RESID 220 (W): 2.904 -0.931 ----- -1.780 ----- 0.614 RESID 221 (S): 7.717 0.535 ----- -5.140 -3.871 -0.840 RESID 222 (G): 0.317 ----- ----- -4.263 ----- -2.815 RESID 223 (Q): 2.687 -0.093 ----- -3.519 -1.643 -0.520 RESID 224 (L): 9.169 -0.539 ----- -1.716 ----- 0.532 RESID 226 (P): ----- -0.258 ----- -3.249 -2.952 ----- RESID 227 (R): 2.014 ----- ----- ----- -4.469 0.140 RESID 228 (N): 6.222 ----- ----- ----- -1.124 -0.521 RESID 229 (Y): 5.516 ----- ----- ----- ----- 0.533 RESID 232 (P): ----- -0.324 ----- -2.510 ----- ----- RESID 233 (I): 3.225 -0.345 ----- -2.015 -5.316 -0.401 RESID 234 (Y): 6.891 0.335 ----- -1.462 ----- 0.840 RESID 235 (S): -3.257 ----- ----- ----- ----- 0.093 RESID 236 (C): 5.516 -0.348 ----- 0.611 -1.870 0.382 RESID 237 (K): 1.614 -0.658 ----- -3.088 ----- 0.701 RESID 238 (V): -0.265 ----- ----- ----- ----- 1.193 RESID 239 (F): 2.199 ----- ----- ----- ----- -0.884 RESID 240 (L): 4.222 0.021 ----- -3.764 -4.780 0.498 RESID 241 (G): -1.835 ----- ----- -1.691 ----- 0.384 RESID 242 (G): 6.682 ----- ----- ----- ----- -0.724 RESID 243 (V): 0.206 ----- ----- ----- ----- -0.178 RESID 245 (W): -0.066 ----- ----- ----- ----- 0.293 RESID 246 (D): -0.642 ----- ----- ----- ----- -0.356 RESID 247 (I): 3.759 -0.188 ----- -3.765 ----- -0.455 RESID 248 (T): -7.709 ----- ----- ----- ----- -1.038 RESID 249 (E): -1.936 ----- ----- ----- ----- 0.473 RESID 250 (A): -1.226 -0.146 ----- -2.368 -3.256 0.340 RESID 251 (G): -0.450 ----- ----- ----- ----- -0.557 RESID 252 (L): 7.022 -0.550 ----- -0.923 -2.049 0.464 RESID 253 (V): 2.401 -0.351 ----- 0.138 -2.657 1.120 RESID 254 (N): -0.552 -0.541 ----- -1.545 -4.167 0.691 RESID 255 (T): 1.870 -0.510 ----- 0.869 -2.911 -0.213 RESID 256 (F): -4.148 -0.863 ----- 1.335 -2.558 0.187 RESID 257 (R): -2.074 ----- ----- ----- ----- 0.705 RESID 258 (V): -7.586 -0.217 ----- -0.547 -7.596 -1.411 RESID 259 (F): -5.540 ----- ----- ----- ----- -0.859 RESID 260 (G): 2.577 ----- ----- ----- ----- 0.033 RESID 261 (S): -2.133 -0.291 ----- -0.919 -3.570 -0.472 RESID 262 (L): -0.878 ----- ----- ----- ----- -0.253 RESID 263 (S): -8.085 ----- ----- ----- -3.300 -0.164 RESID 264 (V): -2.532 ----- ----- ----- -1.179 0.031 RESID 265 (E): -1.489 -0.380 ----- -3.472 -2.364 0.630 RESID 268 (G): 4.838 ----- ----- ----- ----- 1.433 RESID 269 (K): 7.430 ----- ----- ----- ----- -0.024 RESID 270 (D): -3.701 ----- ----- ----- ----- 0.379 RESID 271 (G): 1.165 ----- ----- ----- ----- -1.260 RESID 273 (H): -3.148 ----- ----- ----- ----- -0.439 RESID 275 (R): 0.360 ----- ----- ----- ----- 0.155 RESID 276 (C): -3.985 ----- ----- ----- ----- -0.766 RESID 281 (Y): -0.676 0.526 ----- -4.165 ----- -0.962 RESID 282 (V): -4.632 ----- ----- ----- -0.566 -1.001 RESID 283 (Y): -4.491 ----- ----- ----- ----- 1.008 RESID 284 (L): 0.904 -0.274 ----- -4.030 ----- 0.484 RESID 285 (V): -0.268 -0.629 ----- -2.002 -7.280 0.678 RESID 286 (F): 5.511 -1.043 ----- 0.909 ----- 0.013 RESID 287 (E): -0.220 -0.524 ----- -0.131 ----- -0.903 RESID 288 (L): -3.161 0.443 ----- -2.898 2.108 1.218 RESID 289 (E): 0.474 ----- ----- ----- ----- -0.145 RESID 290 (K): -0.153 -0.179 ----- -2.497 -2.659 -0.186 RESID 291 (S): 1.648 -0.131 ----- -1.956 -2.763 0.062 RESID 292 (V): -1.299 -1.098 ----- -3.057 -3.063 -0.340 RESID 293 (R): -1.403 -0.480 ----- -2.134 ----- -1.349 RESID 294 (S): 0.945 -0.192 ----- -1.972 -3.230 0.598 RESID 295 (L): 6.079 -1.508 ----- -2.066 ----- -0.019 RESID 296 (L): -0.567 0.615 ----- -0.863 -4.440 0.279 RESID 297 (Q): 1.236 -0.311 ----- -0.776 -4.026 0.162 RESID 298 (A): 0.117 ----- ----- ----- -2.903 -0.052 RESID 299 (C): -1.899 0.669 ----- -2.106 ----- -0.154 RESID 300 (S): 0.888 ----- ----- ----- -2.626 0.817 RESID 301 (H): 3.072 0.945 ----- -6.314 -1.608 0.016 RESID 302 (D): 3.832 -0.077 ----- -3.600 ----- 0.667 RESID 303 (P): ----- 0.511 ----- -3.835 -3.204 ----- RESID 304 (L): 8.218 -1.107 ----- -1.387 -5.983 0.717 RESID 305 (S): 2.431 -0.244 ----- -3.023 -4.919 -0.355 RESID 306 (P): ----- 0.102 ----- -3.015 ----- ----- RESID 307 (D): 2.634 ----- ----- ----- -2.366 -0.253 RESID 308 (G): 0.916 ----- ----- -1.681 ----- 0.237 RESID 309 (L): 0.655 -0.110 ----- -3.260 -3.830 0.179 RESID 310 (S): -3.293 ----- ----- ----- -2.621 -0.416 RESID 311 (E): 0.626 ----- ----- ----- -4.646 0.164 RESID 312 (Y): 4.535 ----- ----- ----- -4.696 0.461 RESID 313 (Y): 1.102 -0.513 ----- -2.378 ----- 0.419 RESID 314 (F): 6.548 0.707 ----- -2.560 ----- 0.503 RESID 315 (K): 9.346 0.427 ----- -0.508 -4.195 0.714 RESID 316 (M): 1.521 ----- ----- ----- 0.793 0.064 RESID 317 (S): 2.797 ----- ----- ----- -1.432 0.469 RESID 318 (S): 2.260 ----- ----- ----- ----- 0.302 RESID 320 (R): -0.766 ----- ----- ----- ----- 1.037 RESID 321 (M): 2.372 ----- ----- ----- ----- 0.148 RESID 322 (R): 2.391 ----- ----- ----- ----- -0.342 RESID 323 (C): 2.695 ----- ----- ----- -5.012 0.597 RESID 324 (K): 5.570 ----- ----- ----- ----- 0.822 RESID 325 (E): 7.771 ----- ----- ----- -5.893 0.042 RESID 326 (V): 6.964 ----- ----- ----- -2.961 0.285 RESID 327 (Q): 6.616 ----- ----- ----- ----- 0.665 RESID 328 (V): 10.266 ----- ----- ----- ----- -0.190 RESID 329 (I): 5.646 ----- ----- ----- ----- 1.594 RESID 331 (W): 2.887 0.014 ----- -1.662 ----- 2.271 RESID 332 (V): 4.450 ----- ----- ----- -2.577 0.189 RESID 333 (L): 1.835 -0.146 ----- 1.616 -4.908 0.512 RESID 334 (A): 0.484 0.159 ----- -2.355 -1.405 -0.796 RESID 335 (D): -1.551 0.153 ----- -0.045 ----- 0.190 RESID 336 (S): 1.821 ----- ----- ----- ----- -0.927 RESID 337 (N): 0.551 0.383 ----- -2.537 1.403 -0.132 RESID 338 (F): -3.249 ----- ----- ----- ----- -0.069 RESID 339 (V): 4.136 0.138 ----- -3.186 -4.710 0.286 RESID 340 (R): 4.891 -0.297 ----- -2.205 -1.975 -0.610 RESID 341 (S): -2.725 0.142 ----- -3.221 -3.462 0.175 RESID 345 (R): 2.178 ----- ----- ----- ----- 0.244 RESID 346 (L): 2.766 ----- ----- ----- ----- -0.121 RESID 347 (D): 4.653 ----- ----- ----- -1.875 -0.806 RESID 348 (P): ----- -0.482 ----- -1.141 ----- ----- RESID 349 (S): -2.806 ----- ----- ----- ----- -0.266 RESID 350 (R): 0.527 -0.903 ----- -3.135 ----- -0.856 RESID 351 (T): 4.192 -0.025 ----- -2.083 -3.262 -1.035 RESID 352 (V): -4.468 0.514 ----- -4.815 ----- 1.272 RESID 353 (F): 0.242 ----- ----- ----- ----- 1.148 RESID 354 (V): ----- 0.126 ----- -2.529 ----- ----- RESID 355 (G): 4.218 ----- ----- -3.187 ----- 0.954 RESID 356 (A): -4.662 -0.806 ----- -2.146 -5.433 -0.494 RESID 357 (L): 1.645 ----- ----- ----- ----- -0.168 RESID 359 (G): 6.791 ----- ----- ----- ----- -1.240 RESID 360 (M): 3.186 -0.203 ----- -0.625 -4.143 2.145 RESID 361 (L): -1.293 ----- ----- ----- -6.810 -0.243 RESID 362 (N): 0.427 ----- ----- ----- ----- -0.997 RESID 363 (A): -3.786 ----- ----- ----- -4.117 -0.457 RESID 364 (E): 0.385 -1.197 ----- -2.792 ----- -0.204 RESID 365 (A): -0.494 -0.620 ----- -2.725 -1.909 0.051 RESID 366 (L): -1.884 -0.436 ----- -2.570 ----- 0.302 RESID 367 (A): -2.760 -0.390 ----- -2.787 -2.526 -0.014 RESID 368 (A): 0.051 -0.337 ----- -2.953 -4.009 0.434 RESID 369 (I): 3.912 -1.824 ----- -3.146 -2.450 -0.218 RESID 370 (L): -4.170 -0.191 ----- -0.515 ----- -0.408 RESID 371 (N): 3.709 -0.270 ----- -1.024 ----- 0.973 RESID 372 (D): 3.984 -0.185 ----- -1.064 ----- 0.786 RESID 373 (L): -4.490 -0.422 ----- -2.979 -3.416 -0.807 RESID 374 (F): 0.642 0.410 ----- -3.726 ----- 0.368 RESID 375 (G): 2.123 ----- ----- -4.061 ----- -0.100 RESID 376 (G): -6.260 ----- ----- -1.130 ----- -0.864 RESID 377 (V): 0.984 -0.007 ----- -0.528 -3.369 0.727 RESID 378 (V): 3.347 ----- ----- ----- ----- 0.150 RESID 379 (Y): 4.469 0.638 ----- -3.814 ----- -0.103 RESID 380 (A): 4.481 -0.162 ----- -1.988 -1.383 0.700 RESID 381 (G): 3.003 ----- ----- -4.226 ----- 0.836 RESID 382 (I): 2.835 ----- ----- ----- ----- 0.010 RESID 383 (D): 4.367 ----- ----- ----- ----- 0.091 RESID 384 (T): -6.645 0.809 ----- -4.343 ----- -0.364 RESID 385 (D): 1.806 ----- ----- ----- ----- 0.509 RESID 387 (H): 3.953 ----- ----- ----- ----- -0.718 RESID 388 (K): 2.604 -0.753 ----- -1.839 ----- -0.254 RESID 389 (Y): 4.178 ----- ----- ----- ----- -0.078 RESID 391 (I): -2.544 ----- ----- ----- ----- -0.273 RESID 392 (G): -1.402 ----- ----- -2.476 ----- -0.476 RESID 393 (S): -1.799 ----- ----- ----- ----- -0.358 RESID 394 (G): 0.395 ----- ----- ----- ----- 0.557 RESID 395 (R): -0.881 -0.203 ----- -2.641 ----- 0.235 RESID 396 (V): 1.044 -0.119 ----- -2.312 -2.748 0.043 RESID 397 (T): 4.671 -0.398 ----- -1.412 -4.486 0.238 RESID 398 (F): 3.997 ----- ----- ----- ----- 0.335 RESID 399 (N): -0.452 -0.035 ----- -4.687 -4.342 1.011 RESID 400 (N): -3.713 ----- ----- ----- ----- -0.257 RESID 402 (R): 2.924 -0.137 ----- -1.276 -3.131 0.420 RESID 403 (S): 5.147 -0.253 ----- 0.103 ----- 0.666 RESID 404 (Y): -4.976 0.426 ----- -3.541 ----- -0.889 RESID 405 (L): 3.563 -0.644 ----- -1.419 -2.337 0.883 RESID 406 (K): 2.029 -0.098 ----- -2.103 -1.681 0.688 RESID 407 (A): 3.270 -1.564 ----- -2.926 -3.199 0.146 RESID 408 (V): -0.594 -0.631 ----- -0.787 -3.213 0.392 RESID 409 (S): 3.318 -0.439 ----- 0.174 -4.390 0.503 RESID 410 (A): 2.032 -0.339 ----- 0.739 -3.801 0.107 RESID 411 (A): -8.192 -0.273 ----- 2.778 -3.221 0.051 RESID 412 (F): -1.358 0.829 ----- -2.046 ----- 1.313 RESID 413 (V): -3.519 ----- ----- ----- 0.665 1.240 RESID 414 (E): 1.917 ----- ----- ----- ----- 0.769 RESID 415 (I): 5.946 0.138 ----- -1.108 -5.230 0.672 RESID 416 (K): 6.515 -0.678 ----- -1.849 -5.563 0.777 RESID 417 (T): 0.516 0.388 ----- -7.335 -0.417 -0.585 RESID 418 (T): -2.777 ----- ----- ----- ----- 0.467 RESID 419 (K): -2.993 0.231 ----- -4.420 1.245 -1.046 RESID 420 (F): -3.689 -0.092 ----- -1.734 ----- -0.682 RESID 421 (T): 2.954 0.378 ----- -1.272 -2.642 0.669 RESID 422 (K): 5.438 0.229 ----- -3.104 -1.678 0.709 RESID 423 (K): 7.467 0.528 ----- -1.841 -6.601 0.681 RESID 424 (V): 2.851 ----- ----- ----- ----- 0.460 RESID 425 (Q): -1.970 ----- ----- ----- ----- 0.201 RESID 426 (I): 1.374 ----- ----- ----- -2.566 0.201 RESID 427 (D): 0.339 0.544 ----- -2.913 -1.230 0.838 RESID 429 (Y): 0.098 ----- ----- ----- ----- -0.079 DATA CS_STAT_INFO N RMS: 3.856 ppm Count: 183 Average Difference: -1.174 +/- 3.683 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 118 Average Difference: 0.187 +/- 0.550 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.699 ppm Count: 110 Average Difference: 2.182 +/- 1.596 ppm DATA CS_STAT_INFO CB RMS: 3.604 ppm Count: 87 Average Difference: 3.111 +/- 1.831 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 183 Average Difference: -0.107 +/- 0.686 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 115.311 3.023 RESID 219 (T): HA 5.384 5.384 4.725 0.659 RESID 219 (T): CA 58.269 58.269 61.944 -3.675 RESID 219 (T): CB 68.806 68.806 71.183 -2.377 RESID 219 (T): H 8.421 8.421 8.241 0.180 RESID 220 (W): N 127.382 127.382 124.030 3.352 RESID 220 (W): HA 3.996 3.996 4.979 -0.983 RESID 220 (W): CA 55.000 55.000 56.993 -1.993 RESID 220 (W): H 9.133 9.133 8.568 0.565 RESID 221 (S): N 122.792 122.792 113.816 8.976 RESID 221 (S): HA 5.120 5.120 4.598 0.522 RESID 221 (S): CA 52.900 52.900 57.903 -5.003 RESID 221 (S): CB 61.927 61.927 65.895 -3.968 RESID 221 (S): H 7.618 7.618 8.383 -0.765 RESID 222 (G): N 110.643 110.643 110.007 0.636 RESID 222 (G): CA 42.152 42.152 46.331 -4.179 RESID 222 (G): H 6.147 6.147 8.781 -2.634 RESID 223 (Q): N 120.048 120.048 117.665 2.383 RESID 223 (Q): HA 4.341 4.341 4.377 -0.036 RESID 223 (Q): CA 51.722 51.722 55.198 -3.476 RESID 223 (Q): CB 27.535 27.535 28.900 -1.365 RESID 223 (Q): H 8.162 8.162 8.568 -0.406 RESID 224 (L): N 125.262 125.262 121.745 3.517 RESID 224 (L): HA 4.482 4.482 4.525 -0.043 RESID 224 (L): CA 50.405 50.405 52.656 -2.251 RESID 224 (L): H 8.665 8.665 8.034 0.631 RESID 226 (P): HA 4.329 4.329 4.707 -0.378 RESID 226 (P): CA 59.760 59.760 62.858 -3.098 RESID 226 (P): CB 29.449 29.449 32.218 -2.769 RESID 227 (R): N 122.698 122.698 119.734 2.964 RESID 227 (R): CB 27.382 27.382 31.374 -3.992 RESID 227 (R): H 8.360 8.360 8.345 0.015 RESID 228 (N): N 121.950 121.950 117.638 4.312 RESID 228 (N): CB 36.648 36.648 39.632 -2.984 RESID 228 (N): H 8.079 8.079 8.373 -0.294 RESID 229 (Y): N 122.445 122.445 120.601 1.844 RESID 229 (Y): H 8.097 8.097 8.608 -0.511 RESID 232 (P): HA 4.058 4.058 4.648 -0.590 RESID 232 (P): CA 60.250 60.250 63.093 -2.842 RESID 233 (I): N 121.786 121.786 119.530 2.256 RESID 233 (I): HA 3.912 3.912 4.251 -0.339 RESID 233 (I): CA 57.622 57.622 60.100 -2.478 RESID 233 (I): CB 36.481 36.481 41.267 -4.786 RESID 233 (I): H 7.155 7.155 7.670 -0.515 RESID 234 (Y): N 127.356 127.356 124.227 3.129 RESID 234 (Y): HA 5.236 5.236 5.123 0.113 RESID 234 (Y): CA 55.430 55.430 57.403 -1.973 RESID 234 (Y): H 9.224 9.224 8.334 0.890 RESID 235 (S): N 112.271 112.271 116.045 -3.774 RESID 235 (S): H 8.877 8.877 8.932 -0.055 RESID 236 (C): N 124.858 124.858 118.794 6.064 RESID 236 (C): HA 4.248 4.248 4.354 -0.106 RESID 236 (C): CA 59.670 59.670 58.234 1.436 RESID 236 (C): CB 25.062 25.062 27.491 -2.429 RESID 236 (C): H 8.948 8.948 8.710 0.238 RESID 237 (K): N 123.248 123.248 122.009 1.239 RESID 237 (K): HA 4.149 4.149 4.820 -0.671 RESID 237 (K): CA 52.165 52.165 56.109 -3.944 RESID 237 (K): H 8.363 8.363 7.325 1.038 RESID 238 (V): N 124.132 124.132 123.719 0.413 RESID 238 (V): H 9.080 9.080 8.001 1.079 RESID 239 (F): N 126.834 126.834 126.170 0.664 RESID 239 (F): H 7.575 7.575 9.031 -1.456 RESID 240 (L): N 128.660 128.660 125.292 3.368 RESID 240 (L): HA 5.082 5.082 4.927 0.155 RESID 240 (L): CA 49.530 49.530 53.622 -4.092 RESID 240 (L): CB 41.377 41.377 45.929 -4.552 RESID 240 (L): H 7.990 7.990 8.158 -0.168 RESID 241 (G): N 108.701 108.701 108.203 0.498 RESID 241 (G): CA 42.102 42.102 44.140 -2.038 RESID 241 (G): H 8.998 8.998 7.892 1.106 RESID 242 (G): N 114.200 114.200 110.415 3.785 RESID 242 (G): H 8.149 8.149 8.428 -0.279 RESID 243 (V): N 114.096 114.096 115.803 -1.707 RESID 243 (V): H 7.185 7.185 7.218 -0.033 RESID 245 (W): N 122.000 122.000 118.447 3.553 RESID 245 (W): H 7.841 7.841 6.982 0.859 RESID 246 (D): N 115.729 115.729 118.703 -2.974 RESID 246 (D): H 8.175 8.175 8.600 -0.425 RESID 247 (I): N 123.227 123.227 113.745 9.482 RESID 247 (I): HA 4.173 4.173 4.247 -0.074 RESID 247 (I): CA 56.390 56.390 61.740 -5.350 RESID 247 (I): H 7.183 7.183 7.506 -0.323 RESID 248 (T): N 111.824 111.824 119.440 -7.616 RESID 248 (T): H 7.081 7.081 8.009 -0.928 RESID 249 (E): N 122.568 122.568 122.413 0.155 RESID 249 (E): H 9.388 9.388 8.916 0.472 RESID 250 (A): N 120.003 120.003 120.943 -0.940 RESID 250 (A): HA 4.114 4.114 4.279 -0.165 RESID 250 (A): CA 52.160 52.160 54.220 -2.060 RESID 250 (A): CB 15.232 15.232 18.763 -3.531 RESID 250 (A): H 8.553 8.553 7.507 1.046 RESID 251 (G): N 106.716 106.716 107.963 -1.247 RESID 251 (G): H 7.876 7.876 8.479 -0.603 RESID 252 (L): N 124.802 124.802 118.629 6.173 RESID 252 (L): HA 4.080 4.080 4.519 -0.439 RESID 252 (L): CA 56.032 56.032 57.393 -1.361 RESID 252 (L): CB 39.480 39.480 41.616 -2.136 RESID 252 (L): H 8.174 8.174 7.785 0.389 RESID 253 (V): N 121.300 121.300 118.621 2.679 RESID 253 (V): HA 3.522 3.522 3.858 -0.336 RESID 253 (V): CA 64.731 64.731 64.769 -0.038 RESID 253 (V): CB 28.747 28.747 31.761 -3.014 RESID 253 (V): H 8.880 8.880 7.710 1.170 RESID 254 (N): N 116.340 116.340 116.920 -0.580 RESID 254 (N): HA 4.308 4.308 4.811 -0.503 RESID 254 (N): CA 53.290 53.290 55.105 -1.815 RESID 254 (N): CB 35.320 35.320 38.628 -3.308 RESID 254 (N): H 8.499 8.499 7.847 0.652 RESID 255 (T): N 115.397 115.397 116.159 -0.762 RESID 255 (T): HA 3.875 3.875 4.300 -0.425 RESID 255 (T): CA 63.700 63.700 62.618 1.082 RESID 255 (T): CB 66.312 66.312 69.350 -3.038 RESID 255 (T): H 7.574 7.574 7.649 -0.075 RESID 256 (F): N 115.046 115.046 117.648 -2.602 RESID 256 (F): HA 3.912 3.912 4.840 -0.928 RESID 256 (F): CA 57.800 57.800 56.475 1.325 RESID 256 (F): CB 37.757 37.757 39.126 -1.369 RESID 256 (F): H 7.699 7.699 7.557 0.142 RESID 257 (R): N 121.296 121.296 120.711 0.585 RESID 257 (R): H 8.681 8.681 8.066 0.615 RESID 258 (V): N 116.546 116.546 114.971 1.575 RESID 258 (V): HA 3.845 3.845 3.964 -0.119 RESID 258 (V): CA 60.390 60.390 61.733 -1.343 RESID 258 (V): CB 27.726 27.726 32.031 -4.305 RESID 258 (V): H 6.883 6.883 7.491 -0.608 RESID 259 (F): N 119.602 119.602 122.395 -2.793 RESID 259 (F): H 7.684 7.684 8.213 -0.529 RESID 260 (G): N 110.406 110.406 107.006 3.400 RESID 260 (G): H 7.697 7.697 8.450 -0.753 RESID 261 (S): N 113.212 113.212 115.305 -2.093 RESID 261 (S): HA 4.345 4.345 4.509 -0.164 RESID 261 (S): CA 57.250 57.250 57.995 -0.745 RESID 261 (S): CB 60.450 60.450 63.670 -3.220 RESID 261 (S): H 8.055 8.055 8.384 -0.329 RESID 262 (L): N 123.927 123.927 117.276 6.651 RESID 262 (L): H 8.198 8.198 7.466 0.732 RESID 263 (S): N 114.000 114.000 114.224 -0.224 RESID 263 (S): CB 63.076 63.076 65.564 -2.488 RESID 263 (S): H 8.140 8.140 7.944 0.196 RESID 264 (V): N 120.126 120.126 122.831 -2.705 RESID 264 (V): CB 31.628 31.628 32.727 -1.099 RESID 264 (V): H 8.553 8.553 8.561 -0.008 RESID 265 (E): N 123.514 123.514 126.533 -3.019 RESID 265 (E): HA 4.422 4.422 4.774 -0.352 RESID 265 (E): CA 51.700 51.700 55.278 -3.578 RESID 265 (E): CB 31.202 31.202 33.611 -2.409 RESID 265 (E): H 8.861 8.861 8.416 0.445 RESID 268 (G): N 112.592 112.592 105.868 6.724 RESID 268 (G): H 8.896 8.896 8.380 0.516 RESID 269 (K): N 126.481 126.481 119.594 6.887 RESID 269 (K): H 7.894 7.894 7.894 0.000 RESID 270 (D): N 115.400 115.400 119.513 -4.113 RESID 270 (D): H 8.089 8.089 7.784 0.305 RESID 271 (G): N 109.648 109.648 109.494 0.154 RESID 271 (G): H 7.611 7.611 8.051 -0.440 RESID 273 (H): N 116.400 116.400 120.324 -3.924 RESID 273 (H): H 8.380 8.380 7.909 0.471 RESID 275 (R): N 119.450 119.450 118.929 0.521 RESID 275 (R): H 8.495 8.495 8.522 -0.027 RESID 276 (C): N 117.181 117.181 118.215 -1.034 RESID 276 (C): H 7.753 7.753 7.848 -0.095 RESID 281 (Y): N 116.558 116.558 116.960 -0.402 RESID 281 (Y): HA 5.293 5.293 4.664 0.629 RESID 281 (Y): CA 52.922 52.922 57.088 -4.166 RESID 281 (Y): H 7.075 7.075 7.930 -0.855 RESID 282 (V): N 111.700 111.700 114.671 -2.971 RESID 282 (V): CB 33.442 33.442 34.427 -0.985 RESID 282 (V): H 7.955 7.955 8.862 -0.907 RESID 283 (Y): N 116.199 116.199 119.893 -3.694 RESID 283 (Y): H 8.912 8.912 8.021 0.891 RESID 284 (L): N 120.900 120.900 119.643 1.257 RESID 284 (L): HA 4.508 4.508 5.374 -0.866 RESID 284 (L): CA 49.870 49.870 54.498 -4.628 RESID 284 (L): H 8.668 8.668 8.160 0.508 RESID 285 (V): N 122.632 122.632 118.387 4.245 RESID 285 (V): HA 4.139 4.139 4.914 -0.775 RESID 285 (V): CA 58.218 58.218 59.864 -1.646 RESID 285 (V): CB 28.092 28.092 35.981 -7.889 RESID 285 (V): H 8.575 8.575 7.951 0.624 RESID 286 (F): N 128.106 128.106 115.058 13.048 RESID 286 (F): HA 4.171 4.171 4.213 -0.042 RESID 286 (F): CA 56.000 56.000 58.616 -2.616 RESID 286 (F): H 8.610 8.610 8.188 0.422 RESID 287 (E): N 119.800 119.800 120.269 -0.469 RESID 287 (E): HA 4.090 4.090 4.130 -0.040 RESID 287 (E): CA 56.142 56.142 58.042 -1.900 RESID 287 (E): H 7.854 7.854 8.853 -0.999 RESID 288 (L): N 116.900 116.900 118.750 -1.850 RESID 288 (L): HA 4.818 4.818 4.398 0.420 RESID 288 (L): CA 50.210 50.210 55.279 -5.069 RESID 288 (L): CB 42.609 42.609 40.418 2.191 RESID 288 (L): H 8.291 8.291 7.970 0.321 RESID 289 (E): N 126.644 126.644 121.532 5.112 RESID 289 (E): H 8.656 8.656 7.952 0.704 RESID 290 (K): N 117.548 117.548 115.691 1.857 RESID 290 (K): HA 3.893 3.893 4.209 -0.316 RESID 290 (K): CA 56.357 56.357 58.610 -2.253 RESID 290 (K): CB 28.819 28.819 32.066 -3.247 RESID 290 (K): H 8.275 8.275 7.761 0.514 RESID 291 (S): N 116.897 116.897 115.785 1.112 RESID 291 (S): HA 4.131 4.131 4.499 -0.368 RESID 291 (S): CA 58.695 58.695 60.402 -1.707 RESID 291 (S): CB 59.914 59.914 63.392 -3.478 RESID 291 (S): H 7.528 7.528 7.918 -0.390 RESID 292 (V): N 121.084 121.084 123.238 -2.154 RESID 292 (V): HA 2.700 2.700 3.806 -1.106 RESID 292 (V): CA 63.529 63.529 67.228 -3.699 RESID 292 (V): CB 28.669 28.669 31.674 -3.005 RESID 292 (V): H 7.042 7.042 8.534 -1.492 RESID 293 (R): N 116.900 116.900 118.677 -1.777 RESID 293 (R): HA 3.499 3.499 3.832 -0.333 RESID 293 (R): CA 56.970 56.970 59.419 -2.449 RESID 293 (R): H 6.876 6.876 7.653 -0.777 RESID 294 (S): N 116.148 116.148 114.803 1.345 RESID 294 (S): HA 4.063 4.063 4.275 -0.212 RESID 294 (S): CA 59.337 59.337 61.379 -2.042 RESID 294 (S): CB 59.642 59.642 63.086 -3.444 RESID 294 (S): H 7.923 7.923 7.610 0.313 RESID 295 (L): N 125.448 125.448 119.797 5.651 RESID 295 (L): HA 2.742 2.742 4.234 -1.492 RESID 295 (L): CA 54.698 54.698 57.364 -2.666 RESID 295 (L): H 7.576 7.576 8.004 -0.428 RESID 296 (L): N 118.225 118.225 119.370 -1.145 RESID 296 (L): HA 3.675 3.675 3.701 -0.026 RESID 296 (L): CA 55.348 55.348 56.908 -1.560 RESID 296 (L): CB 37.108 37.108 41.265 -4.157 RESID 296 (L): H 7.953 7.953 7.870 0.083 RESID 297 (Q): N 117.315 117.315 117.169 0.146 RESID 297 (Q): HA 4.134 4.134 4.259 -0.125 RESID 297 (Q): CA 55.191 55.191 56.702 -1.511 RESID 297 (Q): CB 25.770 25.770 29.152 -3.382 RESID 297 (Q): H 7.536 7.536 7.349 0.187 RESID 298 (A): N 121.536 121.536 121.049 0.487 RESID 298 (A): CB 17.410 17.410 19.596 -2.186 RESID 298 (A): H 7.551 7.551 7.397 0.154 RESID 299 (C): N 117.653 117.653 118.109 -0.456 RESID 299 (C): HA 4.925 4.925 4.761 0.164 RESID 299 (C): CA 58.130 58.130 56.930 1.200 RESID 299 (C): H 7.363 7.363 7.930 -0.567 RESID 300 (S): N 117.954 117.954 115.651 2.303 RESID 300 (S): CB 61.684 61.684 64.909 -3.225 RESID 300 (S): H 9.465 9.465 8.245 1.220 RESID 301 (H): N 121.011 121.011 118.301 2.710 RESID 301 (H): HA 5.190 5.190 4.812 0.378 RESID 301 (H): CA 51.525 51.525 57.154 -5.628 RESID 301 (H): CB 28.152 28.152 33.072 -4.920 RESID 301 (H): H 8.473 8.473 8.554 -0.081 RESID 302 (D): N 125.100 125.100 119.742 5.358 RESID 302 (D): HA 4.946 4.946 4.899 0.047 RESID 302 (D): CA 48.400 48.400 51.902 -3.502 RESID 302 (D): H 8.563 8.563 7.894 0.669 RESID 303 (P): HA 4.367 4.367 4.268 0.099 RESID 303 (P): CA 60.848 60.848 63.890 -3.042 RESID 303 (P): CB 29.155 29.155 31.997 -2.842 RESID 304 (L): N 120.422 120.422 112.993 7.429 RESID 304 (L): HA 4.338 4.338 5.392 -1.054 RESID 304 (L): CA 51.870 51.870 53.622 -1.752 RESID 304 (L): CB 38.919 38.919 44.613 -5.694 RESID 304 (L): H 8.175 8.175 7.397 0.778 RESID 305 (S): N 117.246 117.246 113.918 3.328 RESID 305 (S): HA 4.715 4.715 4.994 -0.279 RESID 305 (S): CA 53.348 53.348 54.954 -1.606 RESID 305 (S): CB 60.952 60.952 65.406 -4.454 RESID 305 (S): H 7.623 7.623 8.030 -0.407 RESID 306 (P): HA 4.383 4.383 4.323 0.060 RESID 306 (P): CA 61.600 61.600 64.737 -3.137 RESID 307 (D): N 117.600 117.600 115.984 1.616 RESID 307 (D): CB 38.085 38.085 41.516 -3.431 RESID 307 (D): H 8.037 8.037 7.548 0.489 RESID 308 (G): N 108.884 108.884 108.683 0.201 RESID 308 (G): CA 43.457 43.457 45.898 -2.441 RESID 308 (G): H 8.048 8.048 8.444 -0.396 RESID 309 (L): N 121.171 121.171 115.129 6.042 RESID 309 (L): HA 4.274 4.274 5.089 -0.815 RESID 309 (L): CA 52.332 52.332 52.562 -0.230 RESID 309 (L): CB 39.307 39.307 43.695 -4.388 RESID 309 (L): H 7.784 7.784 7.657 0.127 RESID 310 (S): N 116.539 116.539 112.526 4.013 RESID 310 (S): CB 61.110 61.110 66.199 -5.089 RESID 310 (S): H 8.113 8.113 8.230 -0.117 RESID 311 (E): N 122.500 122.500 120.965 1.535 RESID 311 (E): CB 29.670 29.670 33.836 -4.166 RESID 311 (E): H 8.009 8.009 8.201 -0.193 RESID 312 (Y): N 123.100 123.100 121.178 1.922 RESID 312 (Y): CB 37.665 37.665 42.728 -5.063 RESID 312 (Y): H 8.748 8.748 8.452 0.296 RESID 313 (Y): N 119.730 119.730 118.000 1.730 RESID 313 (Y): HA 5.123 5.123 5.768 -0.645 RESID 313 (Y): CA 54.449 54.449 56.909 -2.460 RESID 313 (Y): H 8.811 8.811 8.776 0.035 RESID 314 (F): N 126.002 126.002 119.930 6.072 RESID 314 (F): HA 5.620 5.620 4.967 0.653 RESID 314 (F): CA 54.201 54.201 56.470 -2.269 RESID 314 (F): H 9.727 9.727 8.689 1.038 RESID 315 (K): N 127.309 127.309 118.810 8.499 RESID 315 (K): HA 4.969 4.969 4.572 0.397 RESID 315 (K): CA 54.109 54.109 54.665 -0.556 RESID 315 (K): CB 30.222 30.222 34.949 -4.727 RESID 315 (K): H 7.469 7.469 6.987 0.482 RESID 316 (M): N 121.800 121.800 118.676 3.124 RESID 316 (M): CB 33.995 33.995 36.172 -2.177 RESID 316 (M): H 8.817 8.817 8.403 0.414 RESID 317 (S): N 115.618 115.618 117.211 -1.593 RESID 317 (S): CB 63.152 63.152 63.440 -0.288 RESID 317 (S): H 8.276 8.276 8.430 -0.154 RESID 318 (S): N 119.200 119.200 117.423 1.777 RESID 318 (S): H 8.840 8.840 8.065 0.775 RESID 320 (R): N 116.202 116.202 119.138 -2.936 RESID 320 (R): H 8.697 8.697 7.880 0.817 RESID 321 (M): N 119.706 119.706 117.475 2.231 RESID 321 (M): H 7.721 7.721 7.328 0.393 RESID 322 (R): N 123.600 123.600 119.513 4.087 RESID 322 (R): H 8.328 8.328 8.627 -0.298 RESID 323 (C): N 119.548 119.548 115.117 4.431 RESID 323 (C): CB 24.335 24.335 28.655 -4.320 RESID 323 (C): H 8.367 8.367 7.806 0.561 RESID 324 (K): N 126.978 126.978 122.093 4.885 RESID 324 (K): H 8.793 8.793 7.856 0.936 RESID 325 (E): N 127.285 127.285 121.682 5.603 RESID 325 (E): CB 27.389 27.389 33.390 -6.001 RESID 325 (E): H 8.719 8.719 8.385 0.334 RESID 326 (V): N 125.033 125.033 118.754 6.279 RESID 326 (V): CB 30.757 30.757 33.026 -2.269 RESID 326 (V): H 9.116 9.116 8.853 0.263 RESID 327 (Q): N 127.269 127.269 124.254 3.015 RESID 327 (Q): H 9.029 9.029 8.598 0.431 RESID 328 (V): N 129.617 129.617 127.391 2.226 RESID 328 (V): H 8.508 8.508 8.702 -0.194 RESID 329 (I): N 128.097 128.097 125.915 2.182 RESID 329 (I): H 9.663 9.663 8.692 0.971 RESID 331 (W): N 123.064 123.064 118.828 4.236 RESID 331 (W): HA 5.046 5.046 4.926 0.120 RESID 331 (W): CA 53.750 53.750 56.419 -2.669 RESID 331 (W): H 10.482 10.482 8.329 2.153 RESID 332 (V): N 129.373 129.373 123.586 5.787 RESID 332 (V): CB 29.625 29.625 34.749 -5.124 RESID 332 (V): H 8.063 8.063 7.378 0.685 RESID 333 (L): N 125.700 125.700 116.506 9.194 RESID 333 (L): HA 4.261 4.261 3.274 0.987 RESID 333 (L): CA 55.470 55.470 55.655 -0.185 RESID 333 (L): CB 37.775 37.775 39.924 -2.149 RESID 333 (L): H 8.566 8.566 7.184 1.382 RESID 334 (A): N 120.005 120.005 121.051 -1.046 RESID 334 (A): HA 4.200 4.200 4.299 -0.099 RESID 334 (A): CA 51.110 51.110 52.002 -0.892 RESID 334 (A): CB 16.167 16.167 19.968 -3.801 RESID 334 (A): H 7.826 7.826 7.739 0.087 RESID 335 (D): N 117.195 117.195 117.742 -0.547 RESID 335 (D): HA 4.846 4.846 4.762 0.084 RESID 335 (D): CA 52.488 52.488 53.672 -1.184 RESID 335 (D): H 7.861 7.861 7.719 0.142 RESID 336 (S): N 113.040 113.040 119.860 -6.820 RESID 336 (S): H 7.853 7.853 8.645 -0.792 RESID 337 (N): N 118.343 118.343 116.707 1.636 RESID 337 (N): HA 5.330 5.330 4.937 0.393 RESID 337 (N): CA 50.805 50.805 52.580 -1.774 RESID 337 (N): CB 41.407 41.407 41.466 -0.059 RESID 337 (N): H 7.525 7.525 7.991 -0.466 RESID 338 (F): N 122.448 122.448 121.366 1.082 RESID 338 (F): H 8.724 8.724 8.787 -0.063 RESID 339 (V): N 126.881 126.881 119.968 6.913 RESID 339 (V): HA 4.195 4.195 3.827 0.368 RESID 339 (V): CA 57.661 57.661 61.700 -4.039 RESID 339 (V): CB 30.345 30.345 34.908 -4.563 RESID 339 (V): H 7.794 7.794 7.450 0.344 RESID 340 (R): N 126.400 126.400 122.079 4.321 RESID 340 (R): HA 3.899 3.899 4.255 -0.356 RESID 340 (R): CA 54.569 54.569 54.807 -0.238 RESID 340 (R): CB 28.289 28.289 29.933 -1.643 RESID 340 (R): H 7.833 7.833 8.430 -0.597 RESID 341 (S): N 112.478 112.478 116.652 -4.174 RESID 341 (S): HA 4.907 4.907 4.498 0.409 RESID 341 (S): CA 52.023 52.023 55.938 -3.915 RESID 341 (S): CB 61.610 61.610 63.722 -2.112 RESID 341 (S): H 7.537 7.537 7.843 -0.306 RESID 345 (R): N 122.576 122.576 121.353 1.223 RESID 345 (R): H 8.180 8.180 7.661 0.519 RESID 346 (L): N 126.176 126.176 120.015 6.161 RESID 346 (L): H 8.411 8.411 8.082 0.329 RESID 347 (D): N 124.937 124.937 120.569 4.368 RESID 347 (D): CB 39.757 39.757 43.396 -3.639 RESID 347 (D): H 7.634 7.634 8.283 -0.649 RESID 348 (P): HA 4.120 4.120 4.384 -0.264 RESID 348 (P): CA 62.360 62.360 64.238 -1.878 RESID 349 (S): N 113.720 113.720 109.816 3.904 RESID 349 (S): H 8.389 8.389 7.914 0.475 RESID 350 (R): N 120.114 120.114 120.542 -0.428 RESID 350 (R): HA 3.772 3.772 4.294 -0.522 RESID 350 (R): CA 51.939 51.939 55.645 -3.706 RESID 350 (R): H 7.306 7.306 7.513 -0.207 RESID 351 (T): N 118.442 118.442 114.786 3.656 RESID 351 (T): HA 5.619 5.619 5.588 0.031 RESID 351 (T): CA 58.642 58.642 60.614 -1.972 RESID 351 (T): CB 67.600 67.600 70.451 -2.850 RESID 351 (T): H 7.276 7.276 7.743 -0.467 RESID 352 (V): N 118.248 118.248 122.844 -4.596 RESID 352 (V): HA 5.175 5.175 4.454 0.721 RESID 352 (V): CA 55.892 55.892 61.305 -5.413 RESID 352 (V): H 9.495 9.495 8.144 1.351 RESID 353 (F): N 124.616 124.616 122.808 1.808 RESID 353 (F): H 9.381 9.381 8.214 1.167 RESID 354 (V): HA 5.104 5.104 5.251 -0.147 RESID 354 (V): CA 56.543 56.543 59.446 -2.903 RESID 355 (G): N 112.710 112.710 110.479 2.231 RESID 355 (G): CA 40.406 40.406 43.709 -3.303 RESID 355 (G): H 9.012 9.012 8.156 0.856 RESID 356 (A): N 119.300 119.300 127.223 -7.923 RESID 356 (A): HA 3.959 3.959 5.118 -1.159 RESID 356 (A): CA 49.400 49.400 50.623 -1.223 RESID 356 (A): CB 14.300 14.300 21.840 -7.540 RESID 356 (A): H 7.998 7.998 7.987 0.011 RESID 357 (L): N 114.800 114.800 123.152 -8.352 RESID 357 (L): H 7.962 7.962 8.759 -0.797 RESID 359 (G): N 114.952 114.952 109.107 5.845 RESID 359 (G): H 7.556 7.556 8.203 -0.647 RESID 360 (M): N 119.359 119.359 118.202 1.157 RESID 360 (M): HA 4.337 4.337 4.630 -0.293 RESID 360 (M): CA 53.752 53.752 55.176 -1.424 RESID 360 (M): CB 30.409 30.409 35.678 -5.269 RESID 360 (M): H 9.692 9.692 6.797 2.895 RESID 361 (L): N 119.186 119.186 121.536 -2.350 RESID 361 (L): CB 39.539 39.539 46.196 -6.657 RESID 361 (L): H 7.633 7.633 8.030 -0.397 RESID 362 (N): N 117.597 117.597 119.129 -1.532 RESID 362 (N): H 7.218 7.218 8.757 -1.539 RESID 363 (A): N 122.151 122.151 128.558 -6.407 RESID 363 (A): CB 14.887 14.887 19.169 -4.282 RESID 363 (A): H 8.429 8.429 8.907 -0.478 RESID 364 (E): N 119.550 119.550 117.362 2.188 RESID 364 (E): HA 2.838 2.838 4.174 -1.336 RESID 364 (E): CA 56.330 56.330 58.216 -1.886 RESID 364 (E): H 8.265 8.265 8.329 -0.064 RESID 365 (A): N 121.100 121.100 123.080 -1.980 RESID 365 (A): HA 3.615 3.615 4.325 -0.710 RESID 365 (A): CA 52.070 52.070 54.489 -2.419 RESID 365 (A): CB 16.505 16.505 18.459 -1.954 RESID 365 (A): H 7.903 7.903 7.366 0.537 RESID 366 (L): N 118.209 118.209 120.012 -1.803 RESID 366 (L): HA 3.612 3.612 4.069 -0.457 RESID 366 (L): CA 54.908 54.908 57.494 -2.586 RESID 366 (L): H 7.925 7.925 7.723 0.202 RESID 367 (A): N 117.850 117.850 120.560 -2.710 RESID 367 (A): HA 3.609 3.609 3.941 -0.332 RESID 367 (A): CA 52.150 52.150 54.952 -2.802 RESID 367 (A): CB 15.657 15.657 17.955 -2.298 RESID 367 (A): H 8.063 8.063 7.708 0.355 RESID 368 (A): N 121.249 121.249 121.069 0.180 RESID 368 (A): HA 3.794 3.794 4.210 -0.416 RESID 368 (A): CA 52.158 52.158 54.677 -2.519 RESID 368 (A): CB 14.928 14.928 18.722 -3.794 RESID 368 (A): H 7.859 7.859 7.491 0.368 RESID 369 (I): N 119.144 119.144 115.206 3.938 RESID 369 (I): HA 2.418 2.418 4.151 -1.733 RESID 369 (I): CA 61.692 61.692 64.954 -3.262 RESID 369 (I): CB 35.390 35.390 37.890 -2.500 RESID 369 (I): H 7.882 7.882 8.124 -0.242 RESID 370 (L): N 116.000 116.000 120.061 -4.061 RESID 370 (L): HA 4.026 4.026 4.240 -0.214 RESID 370 (L): CA 56.252 56.252 57.006 -0.754 RESID 370 (L): H 7.531 7.531 7.984 -0.453 RESID 371 (N): N 121.900 121.900 118.542 3.358 RESID 371 (N): HA 4.272 4.272 4.538 -0.266 RESID 371 (N): CA 54.920 54.920 56.535 -1.615 RESID 371 (N): H 8.794 8.794 7.938 0.856 RESID 372 (D): N 122.226 122.226 118.321 3.905 RESID 372 (D): HA 4.380 4.380 4.702 -0.322 RESID 372 (D): CA 54.500 54.500 55.462 -0.962 RESID 372 (D): H 8.433 8.433 7.677 0.756 RESID 373 (L): N 116.136 116.136 120.260 -4.124 RESID 373 (L): HA 3.952 3.952 4.496 -0.544 RESID 373 (L): CA 54.000 54.000 56.275 -2.275 RESID 373 (L): CB 39.214 39.214 43.083 -3.869 RESID 373 (L): H 7.160 7.160 7.977 -0.817 RESID 374 (F): N 115.300 115.300 117.374 -2.074 RESID 374 (F): HA 4.925 4.925 4.637 0.288 RESID 374 (F): CA 54.500 54.500 58.661 -4.162 RESID 374 (F): H 8.226 8.226 7.774 0.452 RESID 375 (G): N 111.513 111.513 105.556 5.957 RESID 375 (G): CA 41.450 41.450 45.324 -3.874 RESID 375 (G): H 8.214 8.214 8.606 -0.392 RESID 376 (G): N 99.931 99.931 108.013 -8.082 RESID 376 (G): CA 44.427 44.427 45.866 -1.439 RESID 376 (G): H 7.809 7.809 7.887 -0.078 RESID 377 (V): N 120.948 120.948 118.841 2.107 RESID 377 (V): HA 3.697 3.697 4.308 -0.611 RESID 377 (V): CA 62.352 62.352 60.281 2.071 RESID 377 (V): CB 28.975 28.975 35.783 -6.808 RESID 377 (V): H 8.179 8.179 8.142 0.037 RESID 378 (V): N 120.500 120.500 120.273 0.227 RESID 378 (V): H 8.721 8.721 7.714 1.007 RESID 379 (Y): N 123.515 123.515 118.891 4.624 RESID 379 (Y): HA 5.329 5.329 4.694 0.635 RESID 379 (Y): CA 54.013 54.013 57.185 -3.172 RESID 379 (Y): H 7.413 7.413 7.434 -0.021 RESID 380 (A): N 129.080 129.080 125.836 3.244 RESID 380 (A): HA 4.854 4.854 5.178 -0.324 RESID 380 (A): CA 47.930 47.930 50.042 -2.112 RESID 380 (A): CB 21.496 21.496 22.927 -1.431 RESID 380 (A): H 8.189 8.189 7.481 0.708 RESID 381 (G): N 108.093 108.093 105.971 2.122 RESID 381 (G): CA 41.262 41.262 45.701 -4.439 RESID 381 (G): H 8.743 8.743 7.923 0.820 RESID 382 (I): N 123.100 123.100 118.055 5.045 RESID 382 (I): H 8.726 8.726 8.088 0.638 RESID 383 (D): N 129.873 129.873 124.031 5.842 RESID 383 (D): H 8.971 8.971 7.926 1.045 RESID 384 (T): N 110.846 110.846 113.557 -2.711 RESID 384 (T): HA 5.063 5.063 4.213 0.850 RESID 384 (T): CA 56.470 56.470 61.847 -5.378 RESID 384 (T): H 8.108 8.108 7.773 0.335 RESID 385 (D): N 122.048 122.048 122.394 -0.346 RESID 385 (D): H 8.836 8.836 8.344 0.492 RESID 387 (H): N 120.392 120.392 120.374 0.018 RESID 387 (H): H 8.312 8.312 9.128 -0.816 RESID 388 (K): N 120.498 120.498 121.458 -0.960 RESID 388 (K): HA 3.817 3.817 4.142 -0.325 RESID 388 (K): CA 54.250 54.250 55.666 -1.416 RESID 388 (K): H 8.883 8.883 8.307 0.576 RESID 389 (Y): N 122.538 122.538 116.061 6.477 RESID 389 (Y): H 8.160 8.160 7.607 0.553 RESID 391 (I): N 113.417 113.417 114.066 -0.649 RESID 391 (I): H 7.618 7.618 7.366 0.252 RESID 392 (G): N 111.945 111.945 108.940 3.005 RESID 392 (G): CA 42.598 42.598 44.992 -2.394 RESID 392 (G): H 7.930 7.930 7.959 -0.029 RESID 393 (S): N 113.089 113.089 116.939 -3.850 RESID 393 (S): H 7.196 7.196 7.723 -0.527 RESID 394 (G): N 108.600 108.600 107.914 0.686 RESID 394 (G): H 8.746 8.746 8.021 0.725 RESID 395 (R): N 120.260 120.260 123.306 -3.046 RESID 395 (R): HA 5.564 5.564 5.459 0.105 RESID 395 (R): CA 51.600 51.600 55.132 -3.532 RESID 395 (R): H 9.139 9.139 9.054 0.085 RESID 396 (V): N 120.090 120.090 121.590 -1.500 RESID 396 (V): HA 4.788 4.788 4.970 -0.182 RESID 396 (V): CA 58.000 58.000 60.099 -2.099 RESID 396 (V): CB 32.857 32.857 35.598 -2.741 RESID 396 (V): H 8.423 8.423 8.194 0.229 RESID 397 (T): N 124.606 124.606 121.971 2.635 RESID 397 (T): HA 4.985 4.985 5.509 -0.524 RESID 397 (T): CA 60.002 60.002 61.272 -1.270 RESID 397 (T): CB 67.882 67.882 72.064 -4.183 RESID 397 (T): H 8.805 8.805 8.309 0.496 RESID 398 (F): N 126.100 126.100 120.882 5.218 RESID 398 (F): H 8.785 8.785 8.104 0.681 RESID 399 (N): N 117.163 117.163 116.821 0.342 RESID 399 (N): HA 4.774 4.774 4.808 -0.034 RESID 399 (N): CA 49.092 49.092 52.688 -3.596 RESID 399 (N): CB 35.667 35.667 39.793 -4.126 RESID 399 (N): H 9.829 9.829 9.041 0.788 RESID 400 (N): N 112.800 112.800 116.821 -4.021 RESID 400 (N): H 7.463 7.463 7.703 -0.240 RESID 402 (R): N 121.748 121.748 120.766 0.982 RESID 402 (R): HA 3.973 3.973 4.254 -0.281 RESID 402 (R): CA 57.435 57.435 58.029 -0.594 RESID 402 (R): CB 26.349 26.349 30.053 -3.704 RESID 402 (R): H 8.229 8.229 8.166 0.063 RESID 403 (S): N 118.948 118.948 114.777 4.171 RESID 403 (S): HA 3.851 3.851 3.254 0.597 RESID 403 (S): CA 60.250 60.250 59.987 0.263 RESID 403 (S): H 8.802 8.802 8.546 0.256 RESID 404 (Y): N 119.114 119.114 124.270 -5.156 RESID 404 (Y): HA 3.098 3.098 3.714 -0.616 RESID 404 (Y): CA 57.900 57.900 61.488 -3.588 RESID 404 (Y): H 6.273 6.273 7.142 -0.869 RESID 405 (L): N 118.922 118.922 116.814 2.108 RESID 405 (L): HA 3.601 3.601 3.955 -0.354 RESID 405 (L): CA 54.392 54.392 56.800 -2.408 RESID 405 (L): CB 38.557 38.557 40.931 -2.374 RESID 405 (L): H 8.370 8.370 7.613 0.757 RESID 406 (K): N 121.677 121.677 120.053 1.624 RESID 406 (K): HA 3.770 3.770 3.952 -0.182 RESID 406 (K): CA 56.578 56.578 58.201 -1.623 RESID 406 (K): CB 29.777 29.777 31.983 -2.205 RESID 406 (K): H 8.067 8.067 7.458 0.609 RESID 407 (A): N 124.032 124.032 120.559 3.473 RESID 407 (A): HA 2.489 2.489 4.077 -1.588 RESID 407 (A): CA 51.700 51.700 54.602 -2.902 RESID 407 (A): CB 15.627 15.627 18.255 -2.628 RESID 407 (A): H 7.057 7.057 7.070 -0.013 RESID 408 (V): N 114.114 114.114 112.281 1.833 RESID 408 (V): HA 3.221 3.221 3.794 -0.573 RESID 408 (V): CA 62.780 62.780 65.054 -2.274 RESID 408 (V): CB 28.727 28.727 31.580 -2.853 RESID 408 (V): H 7.564 7.564 7.235 0.329 RESID 409 (S): N 114.964 114.964 112.742 2.222 RESID 409 (S): HA 4.128 4.128 4.652 -0.524 RESID 409 (S): CA 58.000 58.000 57.646 0.354 RESID 409 (S): CB 60.300 60.300 63.425 -3.125 RESID 409 (S): H 7.828 7.828 7.365 0.463 RESID 410 (A): N 124.700 124.700 121.659 3.041 RESID 410 (A): HA 4.186 4.186 3.930 0.256 RESID 410 (A): CA 52.140 52.140 51.980 0.160 RESID 410 (A): CB 16.259 16.259 19.914 -3.655 RESID 410 (A): H 7.578 7.578 7.248 0.330 RESID 411 (A): N 114.795 114.795 122.712 -7.917 RESID 411 (A): HA 3.994 3.994 4.243 -0.249 RESID 411 (A): CA 54.810 54.810 52.341 2.469 RESID 411 (A): CB 16.048 16.048 18.774 -2.726 RESID 411 (A): H 7.303 7.303 7.231 0.072 RESID 412 (F): N 119.797 119.797 116.605 3.192 RESID 412 (F): HA 5.575 5.575 4.464 1.111 RESID 412 (F): CA 53.941 53.941 56.210 -2.269 RESID 412 (F): H 9.102 9.102 7.720 1.382 RESID 413 (V): N 118.100 118.100 119.027 -0.927 RESID 413 (V): CB 33.457 33.457 32.882 0.575 RESID 413 (V): H 8.431 8.431 7.396 1.035 RESID 414 (E): N 128.544 128.544 125.627 2.917 RESID 414 (E): H 9.074 9.074 8.503 0.571 RESID 415 (I): N 130.110 130.110 124.631 5.479 RESID 415 (I): HA 4.744 4.744 4.383 0.361 RESID 415 (I): CA 58.590 58.590 60.003 -1.413 RESID 415 (I): CB 36.879 36.879 42.119 -5.240 RESID 415 (I): H 9.157 9.157 7.893 1.264 RESID 416 (K): N 128.903 128.903 122.456 6.447 RESID 416 (K): HA 4.899 4.899 5.416 -0.517 RESID 416 (K): CA 52.900 52.900 55.083 -2.183 RESID 416 (K): CB 31.429 31.429 36.690 -5.261 RESID 416 (K): H 9.188 9.188 8.748 0.440 RESID 417 (T): N 114.892 114.892 112.082 2.810 RESID 417 (T): HA 4.975 4.975 4.499 0.476 RESID 417 (T): CA 56.351 56.351 60.545 -4.194 RESID 417 (T): CB 69.511 69.511 69.383 0.128 RESID 417 (T): H 8.111 8.111 8.319 -0.208 RESID 418 (T): N 112.648 112.648 109.092 3.556 RESID 418 (T): H 8.425 8.425 8.141 0.284 RESID 419 (K): N 117.514 117.514 118.145 -0.631 RESID 419 (K): HA 4.380 4.380 4.633 -0.253 RESID 419 (K): CA 53.052 53.052 56.018 -2.966 RESID 419 (K): CB 31.597 31.597 35.435 -3.838 RESID 419 (K): H 7.434 7.434 7.517 -0.083 RESID 420 (F): N 114.295 114.295 115.359 -1.064 RESID 420 (F): HA 4.786 4.786 4.939 -0.153 RESID 420 (F): CA 54.310 54.310 56.072 -1.762 RESID 420 (F): H 6.846 6.846 7.129 -0.283 RESID 421 (T): N 116.997 116.997 117.121 -0.124 RESID 421 (T): HA 5.484 5.484 5.487 -0.003 RESID 421 (T): CA 58.181 58.181 61.325 -3.144 RESID 421 (T): CB 68.522 68.522 70.640 -2.118 RESID 421 (T): H 8.457 8.457 8.365 0.092 RESID 422 (K): N 127.338 127.338 126.001 1.337 RESID 422 (K): HA 4.773 4.773 4.772 0.001 RESID 422 (K): CA 51.806 51.806 54.292 -2.486 RESID 422 (K): CB 34.500 34.500 35.573 -1.073 RESID 422 (K): H 9.327 9.327 9.116 0.211 RESID 423 (K): N 129.354 129.354 118.204 11.150 RESID 423 (K): HA 5.247 5.247 4.705 0.542 RESID 423 (K): CA 52.791 52.791 54.801 -2.010 RESID 423 (K): CB 30.057 30.057 36.811 -6.754 RESID 423 (K): H 8.660 8.660 8.258 0.402 RESID 424 (V): N 122.158 122.158 118.330 3.828 RESID 424 (V): H 8.977 8.977 8.384 0.593 RESID 425 (Q): N 123.397 123.397 122.929 0.468 RESID 425 (Q): H 8.066 8.066 8.122 -0.056 RESID 426 (I): N 125.659 125.659 123.787 1.872 RESID 426 (I): CB 36.930 36.930 38.618 -1.688 RESID 426 (I): H 8.556 8.556 8.360 0.196 RESID 427 (D): N 127.578 127.578 129.259 -1.681 RESID 427 (D): HA 5.455 5.455 5.074 0.381 RESID 427 (D): CA 48.983 48.983 51.517 -2.534 RESID 427 (D): CB 42.093 42.093 43.524 -1.431 RESID 427 (D): H 9.099 9.099 8.485 0.614 RESID 429 (Y): N 124.600 124.600 120.685 3.915 RESID 429 (Y): H 8.357 8.357 8.479 -0.122 N HA C CA CB H RESID 220 (W): 3.352 -0.983 ----- -1.993 ----- 0.565 RESID 221 (S): 8.976 0.522 ----- -5.003 -3.968 -0.765 RESID 222 (G): 0.636 ----- ----- -4.179 ----- -2.634 RESID 223 (Q): 2.383 -0.036 ----- -3.476 -1.365 -0.406 RESID 224 (L): 3.517 -0.043 ----- -2.251 ----- 0.631 RESID 226 (P): ----- -0.378 ----- -3.098 -2.769 ----- RESID 227 (R): 2.964 ----- ----- ----- -3.992 0.015 RESID 228 (N): 4.312 ----- ----- ----- -2.984 -0.294 RESID 229 (Y): 1.844 ----- ----- ----- ----- -0.511 RESID 232 (P): ----- -0.590 ----- -2.842 ----- ----- RESID 233 (I): 2.256 -0.339 ----- -2.478 -4.786 -0.515 RESID 234 (Y): 3.129 0.113 ----- -1.973 ----- 0.890 RESID 235 (S): -3.774 ----- ----- ----- ----- -0.055 RESID 236 (C): 6.064 -0.106 ----- 1.436 -2.429 0.238 RESID 237 (K): 1.239 -0.671 ----- -3.944 ----- 1.038 RESID 238 (V): 0.413 ----- ----- ----- ----- 1.079 RESID 239 (F): 0.664 ----- ----- ----- ----- -1.456 RESID 240 (L): 3.368 0.155 ----- -4.092 -4.552 -0.168 RESID 241 (G): 0.498 ----- ----- -2.038 ----- 1.106 RESID 242 (G): 3.785 ----- ----- ----- ----- -0.279 RESID 243 (V): -1.707 ----- ----- ----- ----- -0.033 RESID 245 (W): 3.553 ----- ----- ----- ----- 0.859 RESID 246 (D): -2.974 ----- ----- ----- ----- -0.425 RESID 247 (I): 9.482 -0.074 ----- -5.350 ----- -0.323 RESID 248 (T): -7.616 ----- ----- ----- ----- -0.928 RESID 249 (E): 0.155 ----- ----- ----- ----- 0.472 RESID 250 (A): -0.940 -0.165 ----- -2.060 -3.531 1.046 RESID 251 (G): -1.247 ----- ----- ----- ----- -0.603 RESID 252 (L): 6.173 -0.439 ----- -1.361 -2.136 0.389 RESID 253 (V): 2.679 -0.336 ----- -0.038 -3.014 1.170 RESID 254 (N): -0.580 -0.503 ----- -1.815 -3.308 0.652 RESID 255 (T): -0.762 -0.425 ----- 1.082 -3.038 -0.075 RESID 256 (F): -2.602 -0.928 ----- 1.325 -1.369 0.142 RESID 257 (R): 0.585 ----- ----- ----- ----- 0.615 RESID 258 (V): 1.575 -0.119 ----- -1.343 -4.305 -0.608 RESID 259 (F): -2.793 ----- ----- ----- ----- -0.529 RESID 260 (G): 3.400 ----- ----- ----- ----- -0.753 RESID 261 (S): -2.093 -0.164 ----- -0.745 -3.220 -0.329 RESID 262 (L): 6.651 ----- ----- ----- ----- 0.732 RESID 263 (S): -0.224 ----- ----- ----- -2.488 0.196 RESID 264 (V): -2.705 ----- ----- ----- -1.099 -0.008 RESID 265 (E): -3.019 -0.352 ----- -3.578 -2.409 0.445 RESID 268 (G): 6.724 ----- ----- ----- ----- 0.516 RESID 269 (K): 6.887 ----- ----- ----- ----- 0.000 RESID 270 (D): -4.113 ----- ----- ----- ----- 0.305 RESID 271 (G): 0.154 ----- ----- ----- ----- -0.440 RESID 273 (H): -3.924 ----- ----- ----- ----- 0.471 RESID 275 (R): 0.521 ----- ----- ----- ----- -0.027 RESID 276 (C): -1.034 ----- ----- ----- ----- -0.095 RESID 281 (Y): -0.402 0.629 ----- -4.166 ----- -0.855 RESID 282 (V): -2.971 ----- ----- ----- -0.985 -0.907 RESID 283 (Y): -3.694 ----- ----- ----- ----- 0.891 RESID 284 (L): 1.257 -0.866 ----- -4.628 ----- 0.508 RESID 285 (V): 4.245 -0.775 ----- -1.646 -7.889 0.624 RESID 286 (F): 13.048 -0.042 ----- -2.616 ----- 0.422 RESID 287 (E): -0.469 -0.040 ----- -1.900 ----- -0.999 RESID 288 (L): -1.850 0.420 ----- -5.069 2.191 0.321 RESID 289 (E): 5.112 ----- ----- ----- ----- 0.704 RESID 290 (K): 1.857 -0.316 ----- -2.253 -3.247 0.514 RESID 291 (S): 1.112 -0.368 ----- -1.707 -3.478 -0.390 RESID 292 (V): -2.154 -1.106 ----- -3.699 -3.005 -1.492 RESID 293 (R): -1.777 -0.333 ----- -2.449 ----- -0.777 RESID 294 (S): 1.345 -0.212 ----- -2.042 -3.444 0.313 RESID 295 (L): 5.651 -1.492 ----- -2.666 ----- -0.428 RESID 296 (L): -1.145 -0.026 ----- -1.560 -4.157 0.083 RESID 297 (Q): 0.146 -0.125 ----- -1.511 -3.382 0.187 RESID 298 (A): 0.487 ----- ----- ----- -2.186 0.154 RESID 299 (C): -0.456 0.164 ----- 1.200 ----- -0.567 RESID 300 (S): 2.303 ----- ----- ----- -3.225 1.220 RESID 301 (H): 2.710 0.378 ----- -5.628 -4.920 -0.081 RESID 302 (D): 5.358 0.047 ----- -3.502 ----- 0.669 RESID 303 (P): ----- 0.099 ----- -3.042 -2.842 ----- RESID 304 (L): 7.429 -1.054 ----- -1.752 -5.694 0.778 RESID 305 (S): 3.328 -0.279 ----- -1.606 -4.454 -0.407 RESID 306 (P): ----- 0.060 ----- -3.137 ----- ----- RESID 307 (D): 1.616 ----- ----- ----- -3.431 0.489 RESID 308 (G): 0.201 ----- ----- -2.441 ----- -0.396 RESID 309 (L): 6.042 -0.815 ----- -0.230 -4.388 0.127 RESID 310 (S): 4.013 ----- ----- ----- -5.089 -0.117 RESID 311 (E): 1.535 ----- ----- ----- -4.166 -0.193 RESID 312 (Y): 1.922 ----- ----- ----- -5.063 0.296 RESID 313 (Y): 1.730 -0.645 ----- -2.460 ----- 0.035 RESID 314 (F): 6.072 0.653 ----- -2.269 ----- 1.038 RESID 315 (K): 8.499 0.397 ----- -0.556 -4.727 0.482 RESID 316 (M): 3.124 ----- ----- ----- -2.177 0.414 RESID 317 (S): -1.593 ----- ----- ----- -0.288 -0.154 RESID 318 (S): 1.777 ----- ----- ----- ----- 0.775 RESID 320 (R): -2.936 ----- ----- ----- ----- 0.817 RESID 321 (M): 2.231 ----- ----- ----- ----- 0.393 RESID 322 (R): 4.087 ----- ----- ----- ----- -0.298 RESID 323 (C): 4.431 ----- ----- ----- -4.320 0.561 RESID 324 (K): 4.885 ----- ----- ----- ----- 0.936 RESID 325 (E): 5.603 ----- ----- ----- -6.001 0.334 RESID 326 (V): 6.279 ----- ----- ----- -2.269 0.263 RESID 327 (Q): 3.015 ----- ----- ----- ----- 0.431 RESID 328 (V): 2.226 ----- ----- ----- ----- -0.194 RESID 329 (I): 2.182 ----- ----- ----- ----- 0.971 RESID 331 (W): 4.236 0.120 ----- -2.669 ----- 2.153 RESID 332 (V): 5.787 ----- ----- ----- -5.124 0.685 RESID 333 (L): 9.194 0.987 ----- -0.185 -2.149 1.382 RESID 334 (A): -1.046 -0.099 ----- -0.892 -3.801 0.087 RESID 335 (D): -0.547 0.084 ----- -1.184 ----- 0.142 RESID 336 (S): -6.820 ----- ----- ----- ----- -0.792 RESID 337 (N): 1.636 0.393 ----- -1.774 -0.059 -0.466 RESID 338 (F): 1.082 ----- ----- ----- ----- -0.063 RESID 339 (V): 6.913 0.368 ----- -4.039 -4.563 0.344 RESID 340 (R): 4.321 -0.356 ----- -0.238 -1.643 -0.597 RESID 341 (S): -4.174 0.409 ----- -3.915 -2.112 -0.306 RESID 345 (R): 1.223 ----- ----- ----- ----- 0.519 RESID 346 (L): 6.161 ----- ----- ----- ----- 0.329 RESID 347 (D): 4.368 ----- ----- ----- -3.639 -0.649 RESID 348 (P): ----- -0.264 ----- -1.878 ----- ----- RESID 349 (S): 3.904 ----- ----- ----- ----- 0.475 RESID 350 (R): -0.428 -0.522 ----- -3.706 ----- -0.207 RESID 351 (T): 3.656 0.031 ----- -1.972 -2.850 -0.467 RESID 352 (V): -4.596 0.721 ----- -5.413 ----- 1.351 RESID 353 (F): 1.808 ----- ----- ----- ----- 1.167 RESID 354 (V): ----- -0.147 ----- -2.903 ----- ----- RESID 355 (G): 2.231 ----- ----- -3.303 ----- 0.856 RESID 356 (A): -7.923 -1.159 ----- -1.223 -7.540 0.011 RESID 357 (L): -8.352 ----- ----- ----- ----- -0.797 RESID 359 (G): 5.845 ----- ----- ----- ----- -0.647 RESID 360 (M): 1.157 -0.293 ----- -1.424 -5.269 2.895 RESID 361 (L): -2.350 ----- ----- ----- -6.657 -0.397 RESID 362 (N): -1.532 ----- ----- ----- ----- -1.539 RESID 363 (A): -6.407 ----- ----- ----- -4.282 -0.478 RESID 364 (E): 2.188 -1.336 ----- -1.886 ----- -0.064 RESID 365 (A): -1.980 -0.710 ----- -2.419 -1.954 0.537 RESID 366 (L): -1.803 -0.457 ----- -2.586 ----- 0.202 RESID 367 (A): -2.710 -0.332 ----- -2.802 -2.298 0.355 RESID 368 (A): 0.180 -0.416 ----- -2.519 -3.794 0.368 RESID 369 (I): 3.938 -1.733 ----- -3.262 -2.500 -0.242 RESID 370 (L): -4.061 -0.214 ----- -0.754 ----- -0.453 RESID 371 (N): 3.358 -0.266 ----- -1.615 ----- 0.856 RESID 372 (D): 3.905 -0.322 ----- -0.962 ----- 0.756 RESID 373 (L): -4.124 -0.544 ----- -2.275 -3.869 -0.817 RESID 374 (F): -2.074 0.288 ----- -4.162 ----- 0.452 RESID 375 (G): 5.957 ----- ----- -3.874 ----- -0.392 RESID 376 (G): -8.082 ----- ----- -1.439 ----- -0.078 RESID 377 (V): 2.107 -0.611 ----- 2.071 -6.808 0.037 RESID 378 (V): 0.227 ----- ----- ----- ----- 1.007 RESID 379 (Y): 4.624 0.635 ----- -3.172 ----- -0.021 RESID 380 (A): 3.244 -0.324 ----- -2.112 -1.431 0.708 RESID 381 (G): 2.122 ----- ----- -4.439 ----- 0.820 RESID 382 (I): 5.045 ----- ----- ----- ----- 0.638 RESID 383 (D): 5.842 ----- ----- ----- ----- 1.045 RESID 384 (T): -2.711 0.850 ----- -5.378 ----- 0.335 RESID 385 (D): -0.346 ----- ----- ----- ----- 0.492 RESID 387 (H): 0.018 ----- ----- ----- ----- -0.816 RESID 388 (K): -0.960 -0.325 ----- -1.416 ----- 0.576 RESID 389 (Y): 6.477 ----- ----- ----- ----- 0.553 RESID 391 (I): -0.649 ----- ----- ----- ----- 0.252 RESID 392 (G): 3.005 ----- ----- -2.394 ----- -0.029 RESID 393 (S): -3.850 ----- ----- ----- ----- -0.527 RESID 394 (G): 0.686 ----- ----- ----- ----- 0.725 RESID 395 (R): -3.046 0.105 ----- -3.532 ----- 0.085 RESID 396 (V): -1.500 -0.182 ----- -2.099 -2.741 0.229 RESID 397 (T): 2.635 -0.524 ----- -1.270 -4.183 0.496 RESID 398 (F): 5.218 ----- ----- ----- ----- 0.681 RESID 399 (N): 0.342 -0.034 ----- -3.596 -4.126 0.788 RESID 400 (N): -4.021 ----- ----- ----- ----- -0.240 RESID 402 (R): 0.982 -0.281 ----- -0.594 -3.704 0.063 RESID 403 (S): 4.171 0.597 ----- 0.263 ----- 0.256 RESID 404 (Y): -5.156 -0.616 ----- -3.588 ----- -0.869 RESID 405 (L): 2.108 -0.354 ----- -2.408 -2.374 0.757 RESID 406 (K): 1.624 -0.182 ----- -1.623 -2.205 0.609 RESID 407 (A): 3.473 -1.588 ----- -2.902 -2.628 -0.013 RESID 408 (V): 1.833 -0.573 ----- -2.274 -2.853 0.329 RESID 409 (S): 2.222 -0.524 ----- 0.354 -3.125 0.463 RESID 410 (A): 3.041 0.256 ----- 0.160 -3.655 0.330 RESID 411 (A): -7.917 -0.249 ----- 2.469 -2.726 0.072 RESID 412 (F): 3.192 1.111 ----- -2.269 ----- 1.382 RESID 413 (V): -0.927 ----- ----- ----- 0.575 1.035 RESID 414 (E): 2.917 ----- ----- ----- ----- 0.571 RESID 415 (I): 5.479 0.361 ----- -1.413 -5.240 1.264 RESID 416 (K): 6.447 -0.517 ----- -2.183 -5.261 0.440 RESID 417 (T): 2.810 0.476 ----- -4.194 0.128 -0.208 RESID 418 (T): 3.556 ----- ----- ----- ----- 0.284 RESID 419 (K): -0.631 -0.253 ----- -2.966 -3.838 -0.083 RESID 420 (F): -1.064 -0.153 ----- -1.762 ----- -0.283 RESID 421 (T): -0.124 -0.003 ----- -3.144 -2.118 0.092 RESID 422 (K): 1.337 0.001 ----- -2.486 -1.073 0.211 RESID 423 (K): 11.150 0.542 ----- -2.010 -6.754 0.402 RESID 424 (V): 3.828 ----- ----- ----- ----- 0.593 RESID 425 (Q): 0.468 ----- ----- ----- ----- -0.056 RESID 426 (I): 1.872 ----- ----- ----- -1.688 0.196 RESID 427 (D): -1.681 0.381 ----- -2.534 -1.431 0.614 RESID 429 (Y): 3.915 ----- ----- ----- ----- -0.122 DATA CS_STAT_INFO N RMS: 3.980 ppm Count: 183 Average Difference: -1.387 +/- 3.741 ppm DATA CS_STAT_INFO HA RMS: 0.578 ppm Count: 118 Average Difference: 0.201 +/- 0.545 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.741 ppm Count: 110 Average Difference: 2.241 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 3.707 ppm Count: 87 Average Difference: 3.277 +/- 1.743 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 183 Average Difference: -0.173 +/- 0.670 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 219 (T): N 118.334 118.334 116.640 1.694 RESID 219 (T): HA 5.384 5.384 4.382 1.002 RESID 219 (T): CA 58.269 58.269 62.065 -3.796 RESID 219 (T): CB 68.806 68.806 69.362 -0.556 RESID 219 (T): H 8.421 8.421 7.974 0.447 RESID 220 (W): N 127.382 127.382 123.679 3.703 RESID 220 (W): HA 3.996 3.996 4.976 -0.980 RESID 220 (W): CA 55.000 55.000 55.834 -0.834 RESID 220 (W): H 9.133 9.133 7.522 1.611 RESID 221 (S): N 122.792 122.792 113.588 9.204 RESID 221 (S): HA 5.120 5.120 4.783 0.337 RESID 221 (S): CA 52.900 52.900 57.745 -4.845 RESID 221 (S): CB 61.927 61.927 66.085 -4.158 RESID 221 (S): H 7.618 7.618 8.431 -0.813 RESID 222 (G): N 110.643 110.643 109.476 1.167 RESID 222 (G): CA 42.152 42.152 46.154 -4.002 RESID 222 (G): H 6.147 6.147 8.897 -2.750 RESID 223 (Q): N 120.048 120.048 117.992 2.056 RESID 223 (Q): HA 4.341 4.341 4.438 -0.097 RESID 223 (Q): CA 51.722 51.722 55.468 -3.746 RESID 223 (Q): CB 27.535 27.535 29.563 -2.028 RESID 223 (Q): H 8.162 8.162 8.675 -0.513 RESID 224 (L): N 125.262 125.262 122.160 3.102 RESID 224 (L): HA 4.482 4.482 4.814 -0.332 RESID 224 (L): CA 50.405 50.405 52.214 -1.809 RESID 224 (L): H 8.665 8.665 8.201 0.464 RESID 226 (P): HA 4.329 4.329 4.527 -0.198 RESID 226 (P): CA 59.760 59.760 62.240 -2.480 RESID 226 (P): CB 29.449 29.449 32.828 -3.379 RESID 227 (R): N 122.698 122.698 119.763 2.935 RESID 227 (R): CB 27.382 27.382 30.905 -3.523 RESID 227 (R): H 8.360 8.360 8.385 -0.025 RESID 228 (N): N 121.950 121.950 122.426 -0.476 RESID 228 (N): CB 36.648 36.648 41.269 -4.621 RESID 228 (N): H 8.079 8.079 8.622 -0.543 RESID 229 (Y): N 122.445 122.445 117.733 4.712 RESID 229 (Y): H 8.097 8.097 8.268 -0.171 RESID 232 (P): HA 4.058 4.058 3.908 0.150 RESID 232 (P): CA 60.250 60.250 63.005 -2.755 RESID 233 (I): N 121.786 121.786 120.136 1.650 RESID 233 (I): HA 3.912 3.912 4.456 -0.544 RESID 233 (I): CA 57.622 57.622 60.929 -3.307 RESID 233 (I): CB 36.481 36.481 42.429 -5.948 RESID 233 (I): H 7.155 7.155 8.448 -1.293 RESID 234 (Y): N 127.356 127.356 125.725 1.631 RESID 234 (Y): HA 5.236 5.236 4.808 0.428 RESID 234 (Y): CA 55.430 55.430 57.489 -2.059 RESID 234 (Y): H 9.224 9.224 8.697 0.527 RESID 235 (S): N 112.271 112.271 117.593 -5.322 RESID 235 (S): H 8.877 8.877 8.374 0.503 RESID 236 (C): N 124.858 124.858 119.341 5.517 RESID 236 (C): HA 4.248 4.248 4.293 -0.045 RESID 236 (C): CA 59.670 59.670 59.682 -0.012 RESID 236 (C): CB 25.062 25.062 28.104 -3.042 RESID 236 (C): H 8.948 8.948 8.125 0.823 RESID 237 (K): N 123.248 123.248 114.460 8.788 RESID 237 (K): HA 4.149 4.149 4.711 -0.562 RESID 237 (K): CA 52.165 52.165 54.913 -2.748 RESID 237 (K): H 8.363 8.363 7.293 1.070 RESID 238 (V): N 124.132 124.132 113.507 10.625 RESID 238 (V): H 9.080 9.080 8.287 0.793 RESID 239 (F): N 126.834 126.834 122.291 4.543 RESID 239 (F): H 7.575 7.575 8.848 -1.273 RESID 240 (L): N 128.660 128.660 125.926 2.734 RESID 240 (L): HA 5.082 5.082 4.906 0.176 RESID 240 (L): CA 49.530 49.530 53.041 -3.511 RESID 240 (L): CB 41.377 41.377 44.719 -3.342 RESID 240 (L): H 7.990 7.990 8.068 -0.078 RESID 241 (G): N 108.701 108.701 109.387 -0.686 RESID 241 (G): CA 42.102 42.102 43.514 -1.411 RESID 241 (G): H 8.998 8.998 7.659 1.339 RESID 242 (G): N 114.200 114.200 107.335 6.865 RESID 242 (G): H 8.149 8.149 8.530 -0.381 RESID 243 (V): N 114.096 114.096 115.682 -1.586 RESID 243 (V): H 7.185 7.185 8.453 -1.268 RESID 245 (W): N 122.000 122.000 119.490 2.510 RESID 245 (W): H 7.841 7.841 7.034 0.807 RESID 246 (D): N 115.729 115.729 119.653 -3.924 RESID 246 (D): H 8.175 8.175 8.615 -0.440 RESID 247 (I): N 123.227 123.227 120.582 2.645 RESID 247 (I): HA 4.173 4.173 4.413 -0.240 RESID 247 (I): CA 56.390 56.390 59.738 -3.348 RESID 247 (I): H 7.183 7.183 7.721 -0.538 RESID 248 (T): N 111.824 111.824 115.477 -3.653 RESID 248 (T): H 7.081 7.081 8.161 -1.080 RESID 249 (E): N 122.568 122.568 118.078 4.490 RESID 249 (E): H 9.388 9.388 8.130 1.258 RESID 250 (A): N 120.003 120.003 120.683 -0.680 RESID 250 (A): HA 4.114 4.114 4.146 -0.032 RESID 250 (A): CA 52.160 52.160 54.251 -2.091 RESID 250 (A): CB 15.232 15.232 18.839 -3.607 RESID 250 (A): H 8.553 8.553 8.002 0.551 RESID 251 (G): N 106.716 106.716 107.860 -1.144 RESID 251 (G): H 7.876 7.876 8.393 -0.517 RESID 252 (L): N 124.802 124.802 117.707 7.095 RESID 252 (L): HA 4.080 4.080 4.367 -0.287 RESID 252 (L): CA 56.032 56.032 57.231 -1.199 RESID 252 (L): CB 39.480 39.480 41.651 -2.171 RESID 252 (L): H 8.174 8.174 7.638 0.536 RESID 253 (V): N 121.300 121.300 119.156 2.144 RESID 253 (V): HA 3.522 3.522 3.873 -0.351 RESID 253 (V): CA 64.731 64.731 65.059 -0.328 RESID 253 (V): CB 28.747 28.747 31.406 -2.659 RESID 253 (V): H 8.880 8.880 7.669 1.211 RESID 254 (N): N 116.340 116.340 115.398 0.942 RESID 254 (N): HA 4.308 4.308 4.849 -0.541 RESID 254 (N): CA 53.290 53.290 54.308 -1.018 RESID 254 (N): CB 35.320 35.320 39.282 -3.962 RESID 254 (N): H 8.499 8.499 7.641 0.858 RESID 255 (T): N 115.397 115.397 113.050 2.347 RESID 255 (T): HA 3.875 3.875 4.289 -0.414 RESID 255 (T): CA 63.700 63.700 62.583 1.117 RESID 255 (T): CB 66.312 66.312 69.077 -2.765 RESID 255 (T): H 7.574 7.574 7.496 0.078 RESID 256 (F): N 115.046 115.046 118.356 -3.310 RESID 256 (F): HA 3.912 3.912 4.761 -0.849 RESID 256 (F): CA 57.800 57.800 56.741 1.059 RESID 256 (F): CB 37.757 37.757 40.291 -2.534 RESID 256 (F): H 7.699 7.699 7.475 0.224 RESID 257 (R): N 121.296 121.296 121.966 -0.670 RESID 257 (R): H 8.681 8.681 8.086 0.595 RESID 258 (V): N 116.546 116.546 122.546 -6.000 RESID 258 (V): HA 3.845 3.845 4.455 -0.610 RESID 258 (V): CA 60.390 60.390 60.393 -0.003 RESID 258 (V): CB 27.726 27.726 31.096 -3.370 RESID 258 (V): H 6.883 6.883 8.283 -1.400 RESID 259 (F): N 119.602 119.602 116.024 3.578 RESID 259 (F): H 7.684 7.684 8.291 -0.607 RESID 260 (G): N 110.406 110.406 105.759 4.647 RESID 260 (G): H 7.697 7.697 7.394 0.303 RESID 261 (S): N 113.212 113.212 114.029 -0.817 RESID 261 (S): HA 4.345 4.345 4.483 -0.138 RESID 261 (S): CA 57.250 57.250 58.696 -1.446 RESID 261 (S): CB 60.450 60.450 63.871 -3.421 RESID 261 (S): H 8.055 8.055 8.422 -0.367 RESID 262 (L): N 123.927 123.927 124.463 -0.536 RESID 262 (L): H 8.198 8.198 8.390 -0.192 RESID 263 (S): N 114.000 114.000 122.572 -8.572 RESID 263 (S): CB 63.076 63.076 65.090 -2.014 RESID 263 (S): H 8.140 8.140 8.760 -0.620 RESID 264 (V): N 120.126 120.126 121.792 -1.666 RESID 264 (V): CB 31.628 31.628 32.716 -1.088 RESID 264 (V): H 8.553 8.553 8.602 -0.049 RESID 265 (E): N 123.514 123.514 125.328 -1.814 RESID 265 (E): HA 4.422 4.422 4.795 -0.373 RESID 265 (E): CA 51.700 51.700 55.386 -3.686 RESID 265 (E): CB 31.202 31.202 33.677 -2.475 RESID 265 (E): H 8.861 8.861 8.160 0.701 RESID 268 (G): N 112.592 112.592 106.381 6.211 RESID 268 (G): H 8.896 8.896 8.272 0.624 RESID 269 (K): N 126.481 126.481 119.438 7.043 RESID 269 (K): H 7.894 7.894 7.568 0.326 RESID 270 (D): N 115.400 115.400 119.615 -4.215 RESID 270 (D): H 8.089 8.089 7.736 0.353 RESID 271 (G): N 109.648 109.648 108.301 1.347 RESID 271 (G): H 7.611 7.611 8.725 -1.114 RESID 273 (H): N 116.400 116.400 122.734 -6.334 RESID 273 (H): H 8.380 8.380 8.616 -0.236 RESID 275 (R): N 119.450 119.450 117.621 1.829 RESID 275 (R): H 8.495 8.495 8.100 0.395 RESID 276 (C): N 117.181 117.181 116.446 0.735 RESID 276 (C): H 7.753 7.753 8.298 -0.545 RESID 281 (Y): N 116.558 116.558 117.495 -0.937 RESID 281 (Y): HA 5.293 5.293 4.300 0.993 RESID 281 (Y): CA 52.922 52.922 58.416 -5.494 RESID 281 (Y): H 7.075 7.075 8.196 -1.121 RESID 282 (V): N 111.700 111.700 115.148 -3.448 RESID 282 (V): CB 33.442 33.442 34.833 -1.391 RESID 282 (V): H 7.955 7.955 8.770 -0.815 RESID 283 (Y): N 116.199 116.199 118.021 -1.822 RESID 283 (Y): H 8.912 8.912 7.777 1.135 RESID 284 (L): N 120.900 120.900 120.066 0.834 RESID 284 (L): HA 4.508 4.508 4.856 -0.348 RESID 284 (L): CA 49.870 49.870 54.435 -4.565 RESID 284 (L): H 8.668 8.668 8.076 0.592 RESID 285 (V): N 122.632 122.632 123.270 -0.638 RESID 285 (V): HA 4.139 4.139 4.638 -0.499 RESID 285 (V): CA 58.218 58.218 62.041 -3.823 RESID 285 (V): CB 28.092 28.092 35.244 -7.152 RESID 285 (V): H 8.575 8.575 8.225 0.350 RESID 286 (F): N 128.106 128.106 123.166 4.940 RESID 286 (F): HA 4.171 4.171 5.107 -0.936 RESID 286 (F): CA 56.000 56.000 55.162 0.838 RESID 286 (F): H 8.610 8.610 8.384 0.226 RESID 287 (E): N 119.800 119.800 118.372 1.428 RESID 287 (E): HA 4.090 4.090 4.519 -0.429 RESID 287 (E): CA 56.142 56.142 55.972 0.170 RESID 287 (E): H 7.854 7.854 8.685 -0.831 RESID 288 (L): N 116.900 116.900 121.506 -4.606 RESID 288 (L): HA 4.818 4.818 4.351 0.467 RESID 288 (L): CA 50.210 50.210 53.200 -2.990 RESID 288 (L): CB 42.609 42.609 38.958 3.651 RESID 288 (L): H 8.291 8.291 7.235 1.056 RESID 289 (E): N 126.644 126.644 121.525 5.119 RESID 289 (E): H 8.656 8.656 7.804 0.852 RESID 290 (K): N 117.548 117.548 117.370 0.178 RESID 290 (K): HA 3.893 3.893 4.104 -0.211 RESID 290 (K): CA 56.357 56.357 58.666 -2.309 RESID 290 (K): CB 28.819 28.819 31.819 -2.999 RESID 290 (K): H 8.275 8.275 8.128 0.147 RESID 291 (S): N 116.897 116.897 116.170 0.727 RESID 291 (S): HA 4.131 4.131 4.247 -0.116 RESID 291 (S): CA 58.695 58.695 60.510 -1.815 RESID 291 (S): CB 59.914 59.914 63.376 -3.462 RESID 291 (S): H 7.528 7.528 7.388 0.141 RESID 292 (V): N 121.084 121.084 121.752 -0.668 RESID 292 (V): HA 2.700 2.700 3.786 -1.086 RESID 292 (V): CA 63.529 63.529 65.844 -2.315 RESID 292 (V): CB 28.669 28.669 31.826 -3.157 RESID 292 (V): H 7.042 7.042 7.915 -0.873 RESID 293 (R): N 116.900 116.900 117.763 -0.863 RESID 293 (R): HA 3.499 3.499 4.055 -0.556 RESID 293 (R): CA 56.970 56.970 58.680 -1.710 RESID 293 (R): H 6.876 6.876 7.633 -0.757 RESID 294 (S): N 116.148 116.148 115.160 0.988 RESID 294 (S): HA 4.063 4.063 4.201 -0.138 RESID 294 (S): CA 59.337 59.337 61.428 -2.091 RESID 294 (S): CB 59.642 59.642 63.070 -3.428 RESID 294 (S): H 7.923 7.923 7.593 0.330 RESID 295 (L): N 125.448 125.448 116.816 8.632 RESID 295 (L): HA 2.742 2.742 4.518 -1.776 RESID 295 (L): CA 54.698 54.698 56.370 -1.672 RESID 295 (L): H 7.576 7.576 7.590 -0.014 RESID 296 (L): N 118.225 118.225 119.840 -1.615 RESID 296 (L): HA 3.675 3.675 3.786 -0.111 RESID 296 (L): CA 55.348 55.348 56.082 -0.734 RESID 296 (L): CB 37.108 37.108 40.666 -3.558 RESID 296 (L): H 7.953 7.953 8.127 -0.174 RESID 297 (Q): N 117.315 117.315 115.486 1.829 RESID 297 (Q): HA 4.134 4.134 4.416 -0.282 RESID 297 (Q): CA 55.191 55.191 56.900 -1.709 RESID 297 (Q): CB 25.770 25.770 30.244 -4.474 RESID 297 (Q): H 7.536 7.536 7.468 0.068 RESID 298 (A): N 121.536 121.536 121.327 0.209 RESID 298 (A): CB 17.410 17.410 20.511 -3.101 RESID 298 (A): H 7.551 7.551 7.718 -0.167 RESID 299 (C): N 117.653 117.653 119.296 -1.643 RESID 299 (C): HA 4.925 4.925 4.638 0.287 RESID 299 (C): CA 58.130 58.130 59.737 -1.607 RESID 299 (C): H 7.363 7.363 7.783 -0.420 RESID 300 (S): N 117.954 117.954 118.608 -0.654 RESID 300 (S): CB 61.684 61.684 65.324 -3.640 RESID 300 (S): H 9.465 9.465 8.388 1.077 RESID 301 (H): N 121.011 121.011 119.478 1.533 RESID 301 (H): HA 5.190 5.190 4.746 0.444 RESID 301 (H): CA 51.525 51.525 57.118 -5.593 RESID 301 (H): CB 28.152 28.152 32.112 -3.960 RESID 301 (H): H 8.473 8.473 8.508 -0.035 RESID 302 (D): N 125.100 125.100 119.609 5.491 RESID 302 (D): HA 4.946 4.946 4.733 0.213 RESID 302 (D): CA 48.400 48.400 51.985 -3.585 RESID 302 (D): H 8.563 8.563 7.557 1.006 RESID 303 (P): HA 4.367 4.367 4.030 0.337 RESID 303 (P): CA 60.848 60.848 63.366 -2.518 RESID 303 (P): CB 29.155 29.155 31.596 -2.441 RESID 304 (L): N 120.422 120.422 112.967 7.455 RESID 304 (L): HA 4.338 4.338 5.646 -1.308 RESID 304 (L): CA 51.870 51.870 52.927 -1.057 RESID 304 (L): CB 38.919 38.919 44.894 -5.975 RESID 304 (L): H 8.175 8.175 7.123 1.052 RESID 305 (S): N 117.246 117.246 114.683 2.563 RESID 305 (S): HA 4.715 4.715 4.816 -0.101 RESID 305 (S): CA 53.348 53.348 55.972 -2.624 RESID 305 (S): CB 60.952 60.952 64.258 -3.306 RESID 305 (S): H 7.623 7.623 8.224 -0.601 RESID 306 (P): HA 4.383 4.383 4.361 0.022 RESID 306 (P): CA 61.600 61.600 64.048 -2.448 RESID 307 (D): N 117.600 117.600 116.090 1.510 RESID 307 (D): CB 38.085 38.085 42.605 -4.520 RESID 307 (D): H 8.037 8.037 7.546 0.491 RESID 308 (G): N 108.884 108.884 107.408 1.476 RESID 308 (G): CA 43.457 43.457 45.865 -2.408 RESID 308 (G): H 8.048 8.048 8.615 -0.567 RESID 309 (L): N 121.171 121.171 118.934 2.237 RESID 309 (L): HA 4.274 4.274 4.496 -0.222 RESID 309 (L): CA 52.332 52.332 55.345 -3.013 RESID 309 (L): CB 39.307 39.307 43.101 -3.794 RESID 309 (L): H 7.784 7.784 7.543 0.241 RESID 310 (S): N 116.539 116.539 118.610 -2.071 RESID 310 (S): CB 61.110 61.110 66.289 -5.179 RESID 310 (S): H 8.113 8.113 8.599 -0.486 RESID 311 (E): N 122.500 122.500 122.138 0.362 RESID 311 (E): CB 29.670 29.670 33.849 -4.179 RESID 311 (E): H 8.009 8.009 7.814 0.195 RESID 312 (Y): N 123.100 123.100 121.621 1.479 RESID 312 (Y): CB 37.665 37.665 42.053 -4.388 RESID 312 (Y): H 8.748 8.748 8.700 0.048 RESID 313 (Y): N 119.730 119.730 118.327 1.403 RESID 313 (Y): HA 5.123 5.123 5.791 -0.668 RESID 313 (Y): CA 54.449 54.449 55.259 -0.810 RESID 313 (Y): H 8.811 8.811 8.600 0.211 RESID 314 (F): N 126.002 126.002 120.881 5.121 RESID 314 (F): HA 5.620 5.620 5.006 0.614 RESID 314 (F): CA 54.201 54.201 55.922 -1.721 RESID 314 (F): H 9.727 9.727 8.535 1.192 RESID 315 (K): N 127.309 127.309 118.306 9.003 RESID 315 (K): HA 4.969 4.969 4.415 0.554 RESID 315 (K): CA 54.109 54.109 55.358 -1.249 RESID 315 (K): CB 30.222 30.222 34.637 -4.415 RESID 315 (K): H 7.469 7.469 6.667 0.802 RESID 316 (M): N 121.800 121.800 117.261 4.539 RESID 316 (M): CB 33.995 33.995 35.724 -1.729 RESID 316 (M): H 8.817 8.817 8.357 0.460 RESID 317 (S): N 115.618 115.618 115.454 0.164 RESID 317 (S): CB 63.152 63.152 65.385 -2.233 RESID 317 (S): H 8.276 8.276 8.142 0.134 RESID 318 (S): N 119.200 119.200 117.331 1.869 RESID 318 (S): H 8.840 8.840 7.973 0.867 RESID 320 (R): N 116.202 116.202 122.542 -6.340 RESID 320 (R): H 8.697 8.697 8.479 0.218 RESID 321 (M): N 119.706 119.706 119.736 -0.030 RESID 321 (M): H 7.721 7.721 8.984 -1.263 RESID 322 (R): N 123.600 123.600 119.171 4.429 RESID 322 (R): H 8.328 8.328 8.175 0.153 RESID 323 (C): N 119.548 119.548 119.354 0.194 RESID 323 (C): CB 24.335 24.335 29.525 -5.190 RESID 323 (C): H 8.367 8.367 8.824 -0.457 RESID 324 (K): N 126.978 126.978 124.763 2.215 RESID 324 (K): H 8.793 8.793 8.573 0.220 RESID 325 (E): N 127.285 127.285 120.260 7.025 RESID 325 (E): CB 27.389 27.389 31.878 -4.489 RESID 325 (E): H 8.719 8.719 8.332 0.387 RESID 326 (V): N 125.033 125.033 119.256 5.777 RESID 326 (V): CB 30.757 30.757 33.591 -2.834 RESID 326 (V): H 9.116 9.116 8.692 0.424 RESID 327 (Q): N 127.269 127.269 123.022 4.247 RESID 327 (Q): H 9.029 9.029 8.343 0.686 RESID 328 (V): N 129.617 129.617 125.242 4.375 RESID 328 (V): H 8.508 8.508 8.471 0.037 RESID 329 (I): N 128.097 128.097 125.584 2.513 RESID 329 (I): H 9.663 9.663 8.898 0.765 RESID 331 (W): N 123.064 123.064 120.266 2.798 RESID 331 (W): HA 5.046 5.046 4.983 0.063 RESID 331 (W): CA 53.750 53.750 56.417 -2.667 RESID 331 (W): H 10.482 10.482 8.079 2.403 RESID 332 (V): N 129.373 129.373 117.375 11.998 RESID 332 (V): CB 29.625 29.625 32.629 -3.003 RESID 332 (V): H 8.063 8.063 7.091 0.972 RESID 333 (L): N 125.700 125.700 120.744 4.956 RESID 333 (L): HA 4.261 4.261 4.270 -0.009 RESID 333 (L): CA 55.470 55.470 55.703 -0.233 RESID 333 (L): CB 37.775 37.775 41.909 -4.134 RESID 333 (L): H 8.566 8.566 8.010 0.556 RESID 334 (A): N 120.005 120.005 121.541 -1.536 RESID 334 (A): HA 4.200 4.200 4.083 0.117 RESID 334 (A): CA 51.110 51.110 51.305 -0.195 RESID 334 (A): CB 16.167 16.167 18.964 -2.797 RESID 334 (A): H 7.826 7.826 7.295 0.531 RESID 335 (D): N 117.195 117.195 118.428 -1.233 RESID 335 (D): HA 4.846 4.846 4.564 0.282 RESID 335 (D): CA 52.488 52.488 55.007 -2.519 RESID 335 (D): H 7.861 7.861 8.320 -0.459 RESID 336 (S): N 113.040 113.040 117.366 -4.326 RESID 336 (S): H 7.853 7.853 8.845 -0.992 RESID 337 (N): N 118.343 118.343 120.441 -2.098 RESID 337 (N): HA 5.330 5.330 4.973 0.357 RESID 337 (N): CA 50.805 50.805 52.865 -2.060 RESID 337 (N): CB 41.407 41.407 40.689 0.718 RESID 337 (N): H 7.525 7.525 7.729 -0.204 RESID 338 (F): N 122.448 122.448 122.956 -0.508 RESID 338 (F): H 8.724 8.724 7.957 0.767 RESID 339 (V): N 126.881 126.881 121.024 5.857 RESID 339 (V): HA 4.195 4.195 3.911 0.284 RESID 339 (V): CA 57.661 57.661 60.962 -3.301 RESID 339 (V): CB 30.345 30.345 34.780 -4.435 RESID 339 (V): H 7.794 7.794 7.091 0.703 RESID 340 (R): N 126.400 126.400 123.369 3.031 RESID 340 (R): HA 3.899 3.899 4.196 -0.297 RESID 340 (R): CA 54.569 54.569 56.439 -1.870 RESID 340 (R): CB 28.289 28.289 31.207 -2.918 RESID 340 (R): H 7.833 7.833 8.352 -0.519 RESID 341 (S): N 112.478 112.478 116.637 -4.159 RESID 341 (S): HA 4.907 4.907 4.593 0.314 RESID 341 (S): CA 52.023 52.023 57.268 -5.245 RESID 341 (S): CB 61.610 61.610 63.333 -1.723 RESID 341 (S): H 7.537 7.537 7.918 -0.381 RESID 345 (R): N 122.576 122.576 117.982 4.594 RESID 345 (R): H 8.180 8.180 7.909 0.271 RESID 346 (L): N 126.176 126.176 120.546 5.630 RESID 346 (L): H 8.411 8.411 7.387 1.024 RESID 347 (D): N 124.937 124.937 122.528 2.409 RESID 347 (D): CB 39.757 39.757 43.735 -3.978 RESID 347 (D): H 7.634 7.634 8.061 -0.427 RESID 348 (P): HA 4.120 4.120 4.160 -0.040 RESID 348 (P): CA 62.360 62.360 64.188 -1.828 RESID 349 (S): N 113.720 113.720 112.731 0.989 RESID 349 (S): H 8.389 8.389 8.394 -0.005 RESID 350 (R): N 120.114 120.114 118.767 1.347 RESID 350 (R): HA 3.772 3.772 3.988 -0.216 RESID 350 (R): CA 51.939 51.939 55.006 -3.067 RESID 350 (R): H 7.306 7.306 7.562 -0.256 RESID 351 (T): N 118.442 118.442 116.361 2.081 RESID 351 (T): HA 5.619 5.619 5.536 0.083 RESID 351 (T): CA 58.642 58.642 61.817 -3.175 RESID 351 (T): CB 67.600 67.600 71.625 -4.025 RESID 351 (T): H 7.276 7.276 7.280 -0.004 RESID 352 (V): N 118.248 118.248 124.256 -6.008 RESID 352 (V): HA 5.175 5.175 4.698 0.477 RESID 352 (V): CA 55.892 55.892 61.530 -5.638 RESID 352 (V): H 9.495 9.495 9.002 0.493 RESID 353 (F): N 124.616 124.616 121.785 2.831 RESID 353 (F): H 9.381 9.381 7.926 1.455 RESID 354 (V): HA 5.104 5.104 5.260 -0.156 RESID 354 (V): CA 56.543 56.543 59.118 -2.575 RESID 355 (G): N 112.710 112.710 106.951 5.759 RESID 355 (G): CA 40.406 40.406 45.257 -4.851 RESID 355 (G): H 9.012 9.012 8.191 0.821 RESID 356 (A): N 119.300 119.300 120.176 -0.876 RESID 356 (A): HA 3.959 3.959 4.144 -0.185 RESID 356 (A): CA 49.400 49.400 53.858 -4.458 RESID 356 (A): CB 14.300 14.300 17.335 -3.035 RESID 356 (A): H 7.998 7.998 8.337 -0.339 RESID 357 (L): N 114.800 114.800 115.414 -0.614 RESID 357 (L): H 7.962 7.962 7.426 0.536 RESID 359 (G): N 114.952 114.952 113.336 1.616 RESID 359 (G): H 7.556 7.556 9.023 -1.467 RESID 360 (M): N 119.359 119.359 117.028 2.331 RESID 360 (M): HA 4.337 4.337 4.020 0.317 RESID 360 (M): CA 53.752 53.752 56.318 -2.566 RESID 360 (M): CB 30.409 30.409 29.684 0.725 RESID 360 (M): H 9.692 9.692 8.222 1.470 RESID 361 (L): N 119.186 119.186 114.010 5.176 RESID 361 (L): CB 39.539 39.539 41.461 -1.922 RESID 361 (L): H 7.633 7.633 7.367 0.266 RESID 362 (N): N 117.597 117.597 117.207 0.390 RESID 362 (N): H 7.218 7.218 8.371 -1.153 RESID 363 (A): N 122.151 122.151 128.278 -6.127 RESID 363 (A): CB 14.887 14.887 18.915 -4.027 RESID 363 (A): H 8.429 8.429 8.960 -0.531 RESID 364 (E): N 119.550 119.550 118.701 0.849 RESID 364 (E): HA 2.838 2.838 4.310 -1.472 RESID 364 (E): CA 56.330 56.330 58.920 -2.591 RESID 364 (E): H 8.265 8.265 8.667 -0.402 RESID 365 (A): N 121.100 121.100 121.910 -0.810 RESID 365 (A): HA 3.615 3.615 4.227 -0.612 RESID 365 (A): CA 52.070 52.070 54.722 -2.652 RESID 365 (A): CB 16.505 16.505 18.612 -2.107 RESID 365 (A): H 7.903 7.903 7.625 0.278 RESID 366 (L): N 118.209 118.209 120.327 -2.118 RESID 366 (L): HA 3.612 3.612 4.070 -0.458 RESID 366 (L): CA 54.908 54.908 57.425 -2.518 RESID 366 (L): H 7.925 7.925 7.576 0.349 RESID 367 (A): N 117.850 117.850 120.624 -2.774 RESID 367 (A): HA 3.609 3.609 3.919 -0.310 RESID 367 (A): CA 52.150 52.150 55.053 -2.903 RESID 367 (A): CB 15.657 15.657 18.006 -2.349 RESID 367 (A): H 8.063 8.063 8.150 -0.087 RESID 368 (A): N 121.249 121.249 120.883 0.366 RESID 368 (A): HA 3.794 3.794 4.216 -0.422 RESID 368 (A): CA 52.158 52.158 54.780 -2.622 RESID 368 (A): CB 14.928 14.928 18.797 -3.869 RESID 368 (A): H 7.859 7.859 7.537 0.322 RESID 369 (I): N 119.144 119.144 114.589 4.555 RESID 369 (I): HA 2.418 2.418 4.260 -1.842 RESID 369 (I): CA 61.692 61.692 64.375 -2.683 RESID 369 (I): CB 35.390 35.390 37.929 -2.539 RESID 369 (I): H 7.882 7.882 7.681 0.201 RESID 370 (L): N 116.000 116.000 120.462 -4.462 RESID 370 (L): HA 4.026 4.026 4.410 -0.384 RESID 370 (L): CA 56.252 56.252 56.166 0.086 RESID 370 (L): H 7.531 7.531 8.453 -0.922 RESID 371 (N): N 121.900 121.900 116.814 5.086 RESID 371 (N): HA 4.272 4.272 4.896 -0.624 RESID 371 (N): CA 54.920 54.920 54.420 0.500 RESID 371 (N): H 8.794 8.794 7.708 1.086 RESID 372 (D): N 122.226 122.226 118.239 3.987 RESID 372 (D): HA 4.380 4.380 4.718 -0.338 RESID 372 (D): CA 54.500 54.500 55.149 -0.649 RESID 372 (D): H 8.433 8.433 7.785 0.648 RESID 373 (L): N 116.136 116.136 121.095 -4.959 RESID 373 (L): HA 3.952 3.952 4.555 -0.603 RESID 373 (L): CA 54.000 54.000 56.275 -2.275 RESID 373 (L): CB 39.214 39.214 43.466 -4.252 RESID 373 (L): H 7.160 7.160 7.782 -0.622 RESID 374 (F): N 115.300 115.300 116.128 -0.828 RESID 374 (F): HA 4.925 4.925 4.561 0.363 RESID 374 (F): CA 54.500 54.500 57.800 -3.300 RESID 374 (F): H 8.226 8.226 7.754 0.472 RESID 375 (G): N 111.513 111.513 112.630 -1.117 RESID 375 (G): CA 41.450 41.450 44.476 -3.026 RESID 375 (G): H 8.214 8.214 7.897 0.317 RESID 376 (G): N 99.931 99.931 106.309 -6.378 RESID 376 (G): CA 44.427 44.427 45.065 -0.638 RESID 376 (G): H 7.809 7.809 8.232 -0.423 RESID 377 (V): N 120.948 120.948 118.423 2.525 RESID 377 (V): HA 3.697 3.697 3.982 -0.285 RESID 377 (V): CA 62.352 62.352 59.615 2.737 RESID 377 (V): CB 28.975 28.975 35.440 -6.465 RESID 377 (V): H 8.179 8.179 8.316 -0.137 RESID 378 (V): N 120.500 120.500 117.818 2.682 RESID 378 (V): H 8.721 8.721 7.926 0.795 RESID 379 (Y): N 123.515 123.515 119.126 4.389 RESID 379 (Y): HA 5.329 5.329 4.595 0.734 RESID 379 (Y): CA 54.013 54.013 57.882 -3.869 RESID 379 (Y): H 7.413 7.413 7.415 -0.002 RESID 380 (A): N 129.080 129.080 126.999 2.081 RESID 380 (A): HA 4.854 4.854 4.785 0.069 RESID 380 (A): CA 47.930 47.930 50.317 -2.387 RESID 380 (A): CB 21.496 21.496 22.893 -1.397 RESID 380 (A): H 8.189 8.189 7.439 0.750 RESID 381 (G): N 108.093 108.093 106.758 1.335 RESID 381 (G): CA 41.262 41.262 45.557 -4.295 RESID 381 (G): H 8.743 8.743 7.878 0.865 RESID 382 (I): N 123.100 123.100 121.118 1.982 RESID 382 (I): H 8.726 8.726 8.448 0.278 RESID 383 (D): N 129.873 129.873 121.842 8.031 RESID 383 (D): H 8.971 8.971 9.095 -0.124 RESID 384 (T): N 110.846 110.846 105.872 4.974 RESID 384 (T): HA 5.063 5.063 4.957 0.106 RESID 384 (T): CA 56.470 56.470 59.172 -2.702 RESID 384 (T): H 8.108 8.108 7.136 0.972 RESID 385 (D): N 122.048 122.048 122.569 -0.521 RESID 385 (D): H 8.836 8.836 8.376 0.460 RESID 387 (H): N 120.392 120.392 113.462 6.930 RESID 387 (H): H 8.312 8.312 8.507 -0.195 RESID 388 (K): N 120.498 120.498 124.366 -3.868 RESID 388 (K): HA 3.817 3.817 4.195 -0.378 RESID 388 (K): CA 54.250 54.250 55.827 -1.577 RESID 388 (K): H 8.883 8.883 8.720 0.163 RESID 389 (Y): N 122.538 122.538 119.921 2.617 RESID 389 (Y): H 8.160 8.160 7.785 0.375 RESID 391 (I): N 113.417 113.417 110.399 3.018 RESID 391 (I): H 7.618 7.618 6.894 0.724 RESID 392 (G): N 111.945 111.945 108.511 3.434 RESID 392 (G): CA 42.598 42.598 45.246 -2.648 RESID 392 (G): H 7.930 7.930 9.016 -1.086 RESID 393 (S): N 113.089 113.089 115.051 -1.962 RESID 393 (S): H 7.196 7.196 7.201 -0.005 RESID 394 (G): N 108.600 108.600 108.150 0.450 RESID 394 (G): H 8.746 8.746 8.367 0.379 RESID 395 (R): N 120.260 120.260 123.051 -2.791 RESID 395 (R): HA 5.564 5.564 5.352 0.212 RESID 395 (R): CA 51.600 51.600 56.178 -4.578 RESID 395 (R): H 9.139 9.139 8.457 0.682 RESID 396 (V): N 120.090 120.090 122.697 -2.607 RESID 396 (V): HA 4.788 4.788 4.952 -0.164 RESID 396 (V): CA 58.000 58.000 60.387 -2.387 RESID 396 (V): CB 32.857 32.857 36.860 -4.003 RESID 396 (V): H 8.423 8.423 9.235 -0.812 RESID 397 (T): N 124.606 124.606 122.089 2.517 RESID 397 (T): HA 4.985 4.985 5.618 -0.633 RESID 397 (T): CA 60.002 60.002 61.434 -1.432 RESID 397 (T): CB 67.882 67.882 71.630 -3.748 RESID 397 (T): H 8.805 8.805 8.591 0.214 RESID 398 (F): N 126.100 126.100 121.074 5.026 RESID 398 (F): H 8.785 8.785 8.816 -0.031 RESID 399 (N): N 117.163 117.163 115.720 1.443 RESID 399 (N): HA 4.774 4.774 4.803 -0.029 RESID 399 (N): CA 49.092 49.092 53.033 -3.941 RESID 399 (N): CB 35.667 35.667 40.543 -4.876 RESID 399 (N): H 9.829 9.829 9.100 0.729 RESID 400 (N): N 112.800 112.800 116.637 -3.837 RESID 400 (N): H 7.463 7.463 7.629 -0.166 RESID 402 (R): N 121.748 121.748 119.989 1.759 RESID 402 (R): HA 3.973 3.973 4.202 -0.229 RESID 402 (R): CA 57.435 57.435 58.817 -1.382 RESID 402 (R): CB 26.349 26.349 29.724 -3.375 RESID 402 (R): H 8.229 8.229 8.059 0.170 RESID 403 (S): N 118.948 118.948 114.364 4.584 RESID 403 (S): HA 3.851 3.851 4.489 -0.638 RESID 403 (S): CA 60.250 60.250 60.936 -0.686 RESID 403 (S): H 8.802 8.802 8.340 0.462 RESID 404 (Y): N 119.114 119.114 123.518 -4.404 RESID 404 (Y): HA 3.098 3.098 2.714 0.384 RESID 404 (Y): CA 57.900 57.900 61.192 -3.292 RESID 404 (Y): H 6.273 6.273 7.540 -1.267 RESID 405 (L): N 118.922 118.922 116.550 2.372 RESID 405 (L): HA 3.601 3.601 3.840 -0.238 RESID 405 (L): CA 54.392 54.392 56.719 -2.327 RESID 405 (L): CB 38.557 38.557 40.950 -2.393 RESID 405 (L): H 8.370 8.370 7.612 0.758 RESID 406 (K): N 121.677 121.677 119.927 1.750 RESID 406 (K): HA 3.770 3.770 3.892 -0.122 RESID 406 (K): CA 56.578 56.578 58.782 -2.204 RESID 406 (K): CB 29.777 29.777 32.233 -2.456 RESID 406 (K): H 8.067 8.067 7.539 0.528 RESID 407 (A): N 124.032 124.032 121.955 2.077 RESID 407 (A): HA 2.489 2.489 4.194 -1.705 RESID 407 (A): CA 51.700 51.700 54.836 -3.136 RESID 407 (A): CB 15.627 15.627 18.677 -3.050 RESID 407 (A): H 7.057 7.057 7.387 -0.330 RESID 408 (V): N 114.114 114.114 112.616 1.498 RESID 408 (V): HA 3.221 3.221 3.739 -0.518 RESID 408 (V): CA 62.780 62.780 64.507 -1.727 RESID 408 (V): CB 28.727 28.727 30.668 -1.941 RESID 408 (V): H 7.564 7.564 7.275 0.289 RESID 409 (S): N 114.964 114.964 112.749 2.215 RESID 409 (S): HA 4.128 4.128 4.366 -0.238 RESID 409 (S): CA 58.000 58.000 57.694 0.305 RESID 409 (S): CB 60.300 60.300 63.376 -3.076 RESID 409 (S): H 7.828 7.828 7.422 0.406 RESID 410 (A): N 124.700 124.700 122.835 1.865 RESID 410 (A): HA 4.186 4.186 3.348 0.838 RESID 410 (A): CA 52.140 52.140 51.022 1.118 RESID 410 (A): CB 16.259 16.259 19.888 -3.629 RESID 410 (A): H 7.578 7.578 7.213 0.365 RESID 411 (A): N 114.795 114.795 122.883 -8.088 RESID 411 (A): HA 3.994 3.994 4.160 -0.166 RESID 411 (A): CA 54.810 54.810 50.928 3.882 RESID 411 (A): CB 16.048 16.048 17.217 -1.169 RESID 411 (A): H 7.303 7.303 7.322 -0.019 RESID 412 (F): N 119.797 119.797 120.238 -0.441 RESID 412 (F): HA 5.575 5.575 4.394 1.181 RESID 412 (F): CA 53.941 53.941 57.444 -3.503 RESID 412 (F): H 9.102 9.102 7.474 1.628 RESID 413 (V): N 118.100 118.100 115.614 2.486 RESID 413 (V): CB 33.457 33.457 32.123 1.334 RESID 413 (V): H 8.431 8.431 7.232 1.199 RESID 414 (E): N 128.544 128.544 120.262 8.282 RESID 414 (E): H 9.074 9.074 8.127 0.947 RESID 415 (I): N 130.110 130.110 123.022 7.088 RESID 415 (I): HA 4.744 4.744 4.032 0.712 RESID 415 (I): CA 58.590 58.590 61.998 -3.408 RESID 415 (I): CB 36.879 36.879 39.065 -2.186 RESID 415 (I): H 9.157 9.157 7.630 1.527 RESID 416 (K): N 128.903 128.903 124.901 4.002 RESID 416 (K): HA 4.899 4.899 4.758 0.141 RESID 416 (K): CA 52.900 52.900 55.471 -2.571 RESID 416 (K): CB 31.429 31.429 36.491 -5.062 RESID 416 (K): H 9.188 9.188 8.462 0.726 RESID 417 (T): N 114.892 114.892 117.087 -2.195 RESID 417 (T): HA 4.975 4.975 4.684 0.291 RESID 417 (T): CA 56.351 56.351 61.252 -4.902 RESID 417 (T): CB 69.511 69.511 70.185 -0.674 RESID 417 (T): H 8.111 8.111 8.840 -0.729 RESID 418 (T): N 112.648 112.648 121.125 -8.477 RESID 418 (T): H 8.425 8.425 9.136 -0.711 RESID 419 (K): N 117.514 117.514 114.409 3.105 RESID 419 (K): HA 4.380 4.380 4.025 0.355 RESID 419 (K): CA 53.052 53.052 57.659 -4.607 RESID 419 (K): CB 31.597 31.597 30.163 1.434 RESID 419 (K): H 7.434 7.434 8.507 -1.073 RESID 420 (F): N 114.295 114.295 117.052 -2.757 RESID 420 (F): HA 4.786 4.786 4.644 0.142 RESID 420 (F): CA 54.310 54.310 57.135 -2.825 RESID 420 (F): H 6.846 6.846 8.364 -1.518 RESID 421 (T): N 116.997 116.997 114.617 2.380 RESID 421 (T): HA 5.484 5.484 3.965 1.519 RESID 421 (T): CA 58.181 58.181 63.494 -5.313 RESID 421 (T): CB 68.522 68.522 68.757 -0.235 RESID 421 (T): H 8.457 8.457 7.828 0.629 RESID 422 (K): N 127.338 127.338 124.343 2.995 RESID 422 (K): HA 4.773 4.773 4.247 0.526 RESID 422 (K): CA 51.806 51.806 54.850 -3.044 RESID 422 (K): CB 34.500 34.500 35.903 -1.403 RESID 422 (K): H 9.327 9.327 8.639 0.688 RESID 423 (K): N 129.354 129.354 121.683 7.671 RESID 423 (K): HA 5.247 5.247 4.597 0.650 RESID 423 (K): CA 52.791 52.791 54.603 -1.812 RESID 423 (K): CB 30.057 30.057 36.070 -6.013 RESID 423 (K): H 8.660 8.660 8.227 0.433 RESID 424 (V): N 122.158 122.158 119.646 2.512 RESID 424 (V): H 8.977 8.977 8.428 0.549 RESID 425 (Q): N 123.397 123.397 124.277 -0.880 RESID 425 (Q): H 8.066 8.066 7.966 0.100 RESID 426 (I): N 125.659 125.659 125.276 0.383 RESID 426 (I): CB 36.930 36.930 39.106 -2.176 RESID 426 (I): H 8.556 8.556 8.279 0.277 RESID 427 (D): N 127.578 127.578 128.316 -0.738 RESID 427 (D): HA 5.455 5.455 4.862 0.593 RESID 427 (D): CA 48.983 48.983 50.643 -1.660 RESID 427 (D): CB 42.093 42.093 42.661 -0.568 RESID 427 (D): H 9.099 9.099 8.283 0.816 RESID 429 (Y): N 124.600 124.600 123.421 1.179 RESID 429 (Y): H 8.357 8.357 8.597 -0.240 N HA C CA CB H RESID 220 (W): 3.703 -0.980 ----- -0.834 ----- 1.611 RESID 221 (S): 9.204 0.337 ----- -4.845 -4.158 -0.813 RESID 222 (G): 1.167 ----- ----- -4.002 ----- -2.750 RESID 223 (Q): 2.056 -0.097 ----- -3.746 -2.028 -0.513 RESID 224 (L): 3.102 -0.332 ----- -1.809 ----- 0.464 RESID 226 (P): ----- -0.198 ----- -2.480 -3.379 ----- RESID 227 (R): 2.935 ----- ----- ----- -3.523 -0.025 RESID 228 (N): -0.476 ----- ----- ----- -4.621 -0.543 RESID 229 (Y): 4.712 ----- ----- ----- ----- -0.171 RESID 232 (P): ----- 0.150 ----- -2.755 ----- ----- RESID 233 (I): 1.650 -0.544 ----- -3.307 -5.948 -1.293 RESID 234 (Y): 1.631 0.428 ----- -2.059 ----- 0.527 RESID 235 (S): -5.322 ----- ----- ----- ----- 0.503 RESID 236 (C): 5.517 -0.045 ----- -0.012 -3.042 0.823 RESID 237 (K): 8.788 -0.562 ----- -2.748 ----- 1.070 RESID 238 (V): 10.625 ----- ----- ----- ----- 0.793 RESID 239 (F): 4.543 ----- ----- ----- ----- -1.273 RESID 240 (L): 2.734 0.176 ----- -3.511 -3.342 -0.078 RESID 241 (G): -0.686 ----- ----- -1.411 ----- 1.339 RESID 242 (G): 6.865 ----- ----- ----- ----- -0.381 RESID 243 (V): -1.586 ----- ----- ----- ----- -1.268 RESID 245 (W): 2.510 ----- ----- ----- ----- 0.807 RESID 246 (D): -3.924 ----- ----- ----- ----- -0.440 RESID 247 (I): 2.645 -0.240 ----- -3.348 ----- -0.538 RESID 248 (T): -3.653 ----- ----- ----- ----- -1.080 RESID 249 (E): 4.490 ----- ----- ----- ----- 1.258 RESID 250 (A): -0.680 -0.032 ----- -2.091 -3.607 0.551 RESID 251 (G): -1.144 ----- ----- ----- ----- -0.517 RESID 252 (L): 7.095 -0.287 ----- -1.199 -2.171 0.536 RESID 253 (V): 2.144 -0.351 ----- -0.328 -2.659 1.211 RESID 254 (N): 0.942 -0.541 ----- -1.018 -3.962 0.858 RESID 255 (T): 2.347 -0.414 ----- 1.117 -2.765 0.078 RESID 256 (F): -3.310 -0.849 ----- 1.059 -2.534 0.224 RESID 257 (R): -0.670 ----- ----- ----- ----- 0.595 RESID 258 (V): -6.000 -0.610 ----- -0.003 -3.370 -1.400 RESID 259 (F): 3.578 ----- ----- ----- ----- -0.607 RESID 260 (G): 4.647 ----- ----- ----- ----- 0.303 RESID 261 (S): -0.817 -0.138 ----- -1.446 -3.421 -0.367 RESID 262 (L): -0.536 ----- ----- ----- ----- -0.192 RESID 263 (S): -8.572 ----- ----- ----- -2.014 -0.620 RESID 264 (V): -1.666 ----- ----- ----- -1.088 -0.049 RESID 265 (E): -1.814 -0.373 ----- -3.686 -2.475 0.701 RESID 268 (G): 6.211 ----- ----- ----- ----- 0.624 RESID 269 (K): 7.043 ----- ----- ----- ----- 0.326 RESID 270 (D): -4.215 ----- ----- ----- ----- 0.353 RESID 271 (G): 1.347 ----- ----- ----- ----- -1.114 RESID 273 (H): -6.334 ----- ----- ----- ----- -0.236 RESID 275 (R): 1.829 ----- ----- ----- ----- 0.395 RESID 276 (C): 0.735 ----- ----- ----- ----- -0.545 RESID 281 (Y): -0.937 0.993 ----- -5.494 ----- -1.121 RESID 282 (V): -3.448 ----- ----- ----- -1.391 -0.815 RESID 283 (Y): -1.822 ----- ----- ----- ----- 1.135 RESID 284 (L): 0.834 -0.348 ----- -4.565 ----- 0.592 RESID 285 (V): -0.638 -0.499 ----- -3.823 -7.152 0.350 RESID 286 (F): 4.940 -0.936 ----- 0.838 ----- 0.226 RESID 287 (E): 1.428 -0.429 ----- 0.170 ----- -0.831 RESID 288 (L): -4.606 0.467 ----- -2.990 3.651 1.056 RESID 289 (E): 5.119 ----- ----- ----- ----- 0.852 RESID 290 (K): 0.178 -0.211 ----- -2.309 -2.999 0.147 RESID 291 (S): 0.727 -0.116 ----- -1.815 -3.462 0.141 RESID 292 (V): -0.668 -1.086 ----- -2.315 -3.157 -0.873 RESID 293 (R): -0.863 -0.556 ----- -1.710 ----- -0.757 RESID 294 (S): 0.988 -0.138 ----- -2.091 -3.428 0.330 RESID 295 (L): 8.632 -1.776 ----- -1.672 ----- -0.014 RESID 296 (L): -1.615 -0.111 ----- -0.734 -3.558 -0.174 RESID 297 (Q): 1.829 -0.282 ----- -1.709 -4.474 0.068 RESID 298 (A): 0.209 ----- ----- ----- -3.101 -0.167 RESID 299 (C): -1.643 0.287 ----- -1.607 ----- -0.420 RESID 300 (S): -0.654 ----- ----- ----- -3.640 1.077 RESID 301 (H): 1.533 0.444 ----- -5.593 -3.960 -0.035 RESID 302 (D): 5.491 0.213 ----- -3.585 ----- 1.006 RESID 303 (P): ----- 0.337 ----- -2.518 -2.441 ----- RESID 304 (L): 7.455 -1.308 ----- -1.057 -5.975 1.052 RESID 305 (S): 2.563 -0.101 ----- -2.624 -3.306 -0.601 RESID 306 (P): ----- 0.022 ----- -2.448 ----- ----- RESID 307 (D): 1.510 ----- ----- ----- -4.520 0.491 RESID 308 (G): 1.476 ----- ----- -2.408 ----- -0.567 RESID 309 (L): 2.237 -0.222 ----- -3.013 -3.794 0.241 RESID 310 (S): -2.071 ----- ----- ----- -5.179 -0.486 RESID 311 (E): 0.362 ----- ----- ----- -4.179 0.195 RESID 312 (Y): 1.479 ----- ----- ----- -4.388 0.048 RESID 313 (Y): 1.403 -0.668 ----- -0.810 ----- 0.211 RESID 314 (F): 5.121 0.614 ----- -1.721 ----- 1.192 RESID 315 (K): 9.003 0.554 ----- -1.249 -4.415 0.802 RESID 316 (M): 4.539 ----- ----- ----- -1.729 0.460 RESID 317 (S): 0.164 ----- ----- ----- -2.233 0.134 RESID 318 (S): 1.869 ----- ----- ----- ----- 0.867 RESID 320 (R): -6.340 ----- ----- ----- ----- 0.218 RESID 321 (M): -0.030 ----- ----- ----- ----- -1.263 RESID 322 (R): 4.429 ----- ----- ----- ----- 0.153 RESID 323 (C): 0.194 ----- ----- ----- -5.190 -0.457 RESID 324 (K): 2.215 ----- ----- ----- ----- 0.220 RESID 325 (E): 7.025 ----- ----- ----- -4.489 0.387 RESID 326 (V): 5.777 ----- ----- ----- -2.834 0.424 RESID 327 (Q): 4.247 ----- ----- ----- ----- 0.686 RESID 328 (V): 4.375 ----- ----- ----- ----- 0.037 RESID 329 (I): 2.513 ----- ----- ----- ----- 0.765 RESID 331 (W): 2.798 0.063 ----- -2.667 ----- 2.403 RESID 332 (V): 11.998 ----- ----- ----- -3.003 0.972 RESID 333 (L): 4.956 -0.009 ----- -0.233 -4.134 0.556 RESID 334 (A): -1.536 0.117 ----- -0.195 -2.797 0.531 RESID 335 (D): -1.233 0.282 ----- -2.519 ----- -0.459 RESID 336 (S): -4.326 ----- ----- ----- ----- -0.992 RESID 337 (N): -2.098 0.357 ----- -2.060 0.718 -0.204 RESID 338 (F): -0.508 ----- ----- ----- ----- 0.767 RESID 339 (V): 5.857 0.284 ----- -3.301 -4.435 0.703 RESID 340 (R): 3.031 -0.297 ----- -1.870 -2.918 -0.519 RESID 341 (S): -4.159 0.314 ----- -5.245 -1.723 -0.381 RESID 345 (R): 4.594 ----- ----- ----- ----- 0.271 RESID 346 (L): 5.630 ----- ----- ----- ----- 1.024 RESID 347 (D): 2.409 ----- ----- ----- -3.978 -0.427 RESID 348 (P): ----- -0.040 ----- -1.828 ----- ----- RESID 349 (S): 0.989 ----- ----- ----- ----- -0.005 RESID 350 (R): 1.347 -0.216 ----- -3.067 ----- -0.256 RESID 351 (T): 2.081 0.083 ----- -3.175 -4.025 -0.004 RESID 352 (V): -6.008 0.477 ----- -5.638 ----- 0.493 RESID 353 (F): 2.831 ----- ----- ----- ----- 1.455 RESID 354 (V): ----- -0.156 ----- -2.575 ----- ----- RESID 355 (G): 5.759 ----- ----- -4.851 ----- 0.821 RESID 356 (A): -0.876 -0.185 ----- -4.458 -3.035 -0.339 RESID 357 (L): -0.614 ----- ----- ----- ----- 0.536 RESID 359 (G): 1.616 ----- ----- ----- ----- -1.467 RESID 360 (M): 2.331 0.317 ----- -2.566 0.725 1.470 RESID 361 (L): 5.176 ----- ----- ----- -1.922 0.266 RESID 362 (N): 0.390 ----- ----- ----- ----- -1.153 RESID 363 (A): -6.127 ----- ----- ----- -4.027 -0.531 RESID 364 (E): 0.849 -1.472 ----- -2.591 ----- -0.402 RESID 365 (A): -0.810 -0.612 ----- -2.652 -2.107 0.278 RESID 366 (L): -2.118 -0.458 ----- -2.518 ----- 0.349 RESID 367 (A): -2.774 -0.310 ----- -2.903 -2.349 -0.087 RESID 368 (A): 0.366 -0.422 ----- -2.622 -3.869 0.322 RESID 369 (I): 4.555 -1.842 ----- -2.683 -2.539 0.201 RESID 370 (L): -4.462 -0.384 ----- 0.086 ----- -0.922 RESID 371 (N): 5.086 -0.624 ----- 0.500 ----- 1.086 RESID 372 (D): 3.987 -0.338 ----- -0.649 ----- 0.648 RESID 373 (L): -4.959 -0.603 ----- -2.275 -4.252 -0.622 RESID 374 (F): -0.828 0.363 ----- -3.300 ----- 0.472 RESID 375 (G): -1.117 ----- ----- -3.026 ----- 0.317 RESID 376 (G): -6.378 ----- ----- -0.638 ----- -0.423 RESID 377 (V): 2.525 -0.285 ----- 2.737 -6.465 -0.137 RESID 378 (V): 2.682 ----- ----- ----- ----- 0.795 RESID 379 (Y): 4.389 0.734 ----- -3.869 ----- -0.002 RESID 380 (A): 2.081 0.069 ----- -2.387 -1.397 0.750 RESID 381 (G): 1.335 ----- ----- -4.295 ----- 0.865 RESID 382 (I): 1.982 ----- ----- ----- ----- 0.278 RESID 383 (D): 8.031 ----- ----- ----- ----- -0.124 RESID 384 (T): 4.974 0.106 ----- -2.702 ----- 0.972 RESID 385 (D): -0.521 ----- ----- ----- ----- 0.460 RESID 387 (H): 6.930 ----- ----- ----- ----- -0.195 RESID 388 (K): -3.868 -0.378 ----- -1.577 ----- 0.163 RESID 389 (Y): 2.617 ----- ----- ----- ----- 0.375 RESID 391 (I): 3.018 ----- ----- ----- ----- 0.724 RESID 392 (G): 3.434 ----- ----- -2.648 ----- -1.086 RESID 393 (S): -1.962 ----- ----- ----- ----- -0.005 RESID 394 (G): 0.450 ----- ----- ----- ----- 0.379 RESID 395 (R): -2.791 0.212 ----- -4.578 ----- 0.682 RESID 396 (V): -2.607 -0.164 ----- -2.387 -4.003 -0.812 RESID 397 (T): 2.517 -0.633 ----- -1.432 -3.748 0.214 RESID 398 (F): 5.026 ----- ----- ----- ----- -0.031 RESID 399 (N): 1.443 -0.029 ----- -3.941 -4.876 0.729 RESID 400 (N): -3.837 ----- ----- ----- ----- -0.166 RESID 402 (R): 1.759 -0.229 ----- -1.382 -3.375 0.170 RESID 403 (S): 4.584 -0.638 ----- -0.686 ----- 0.462 RESID 404 (Y): -4.404 0.384 ----- -3.292 ----- -1.267 RESID 405 (L): 2.372 -0.238 ----- -2.327 -2.393 0.758 RESID 406 (K): 1.750 -0.122 ----- -2.204 -2.456 0.528 RESID 407 (A): 2.077 -1.705 ----- -3.136 -3.050 -0.330 RESID 408 (V): 1.498 -0.518 ----- -1.727 -1.941 0.289 RESID 409 (S): 2.215 -0.238 ----- 0.305 -3.076 0.406 RESID 410 (A): 1.865 0.838 ----- 1.118 -3.629 0.365 RESID 411 (A): -8.088 -0.166 ----- 3.882 -1.169 -0.019 RESID 412 (F): -0.441 1.181 ----- -3.503 ----- 1.628 RESID 413 (V): 2.486 ----- ----- ----- 1.334 1.199 RESID 414 (E): 8.282 ----- ----- ----- ----- 0.947 RESID 415 (I): 7.088 0.712 ----- -3.408 -2.186 1.527 RESID 416 (K): 4.002 0.141 ----- -2.571 -5.062 0.726 RESID 417 (T): -2.195 0.291 ----- -4.902 -0.674 -0.729 RESID 418 (T): -8.477 ----- ----- ----- ----- -0.711 RESID 419 (K): 3.105 0.355 ----- -4.607 1.434 -1.073 RESID 420 (F): -2.757 0.142 ----- -2.825 ----- -1.518 RESID 421 (T): 2.380 1.519 ----- -5.313 -0.235 0.629 RESID 422 (K): 2.995 0.526 ----- -3.044 -1.403 0.688 RESID 423 (K): 7.671 0.650 ----- -1.812 -6.013 0.433 RESID 424 (V): 2.512 ----- ----- ----- ----- 0.549 RESID 425 (Q): -0.880 ----- ----- ----- ----- 0.100 RESID 426 (I): 0.383 ----- ----- ----- -2.176 0.277 RESID 427 (D): -0.738 0.593 ----- -1.660 -0.568 0.816 RESID 429 (Y): 1.179 ----- ----- ----- ----- -0.240 DATA CS_STAT_INFO N RMS: 3.992 ppm Count: 183 Average Difference: -1.319 +/- 3.778 ppm DATA CS_STAT_INFO HA RMS: 0.596 ppm Count: 118 Average Difference: 0.132 +/- 0.584 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.822 ppm Count: 110 Average Difference: 2.262 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 3.454 ppm Count: 87 Average Difference: 2.975 +/- 1.766 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 183 Average Difference: -0.135 +/- 0.741 ppm